diff --git a/.github/CODE_OF_CONDUCT.md b/.github/CODE_OF_CONDUCT.md new file mode 100644 index 0000000000..0e681c280d --- /dev/null +++ b/.github/CODE_OF_CONDUCT.md @@ -0,0 +1,67 @@ +# Code of Conduct for the LAMMPS Project on GitHub + +## Our Pledge + +In the interest of fostering an open and welcoming environment, we as LAMMPS +developers, contributors, and maintainers pledge to making participation in +our project a harassment-free experience for everyone. + +## Our Standards + +Examples of behavior that contributes to creating a positive environment +include: + +* Using welcoming and inclusive language +* Being respectful of differing viewpoints and experiences +* Gracefully accepting constructive criticism +* Focusing on what is best for the community +* Showing empathy towards other community members + +Examples of unacceptable behavior by participants include: + +* The use of explicit language or imagery +* Trolling, insulting/derogatory comments, and personal or political attacks +* Public or private harassment +* Publishing others' private information, such as a physical or electronic + address, without explicit permission + +## Our Responsibilities + +Project maintainers are responsible for clarifying the standards of acceptable +behavior and are expected to take appropriate and fair corrective action in +response to any instances of unacceptable behavior. + +Project maintainers have the right and responsibility to remove, edit, or +reject comments, commits, code, issues, and other contributions that are not +aligned to this Code of Conduct, or to ban temporarily or permanently any +developer, maintainer, or contributor for this or other behaviors that they +deem inappropriate, threatening, offensive, or harmful. + +## Scope + +This Code of Conduct applies to all public exchanges in the LAMMPS project +on GitHub and in submitted code. + +## Enforcement + +Instances of abusive, harassing, or otherwise unacceptable behavior may be +reported by contacting the project team at developer@lammps.org. All +complaints will be reviewed and investigated and will result in a response +that is deemed necessary and appropriate to the circumstances. The project +team is obligated to maintain confidentiality with regard to the reporter +of an incident. + +Project maintainers who do not follow or enforce the Code of Conduct in good +faith may face temporary or permanent repercussions as determined by other +members of the project's leadership. + +## Attribution + +This Code of Conduct is adapted from the [Contributor Covenant][homepage], version 1.4, +available at https://www.contributor-covenant.org/version/1/4/code-of-conduct.html + +[homepage]: https://www.contributor-covenant.org + +For answers to common questions about this code of conduct, see +https://www.contributor-covenant.org/faq + diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 1631fd618c..5a67c547df 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -2,10 +2,10 @@ Thank your for considering to contribute to the LAMMPS software project. -The following is a set of guidelines as well as explanations of policies and workflows for contributing to the LAMMPS molecular dynamics software project. These guidelines focus on submitting issues or pull requests on the LAMMPS GitHub project. +The following is a set of guidelines as well as explanations of policies and work flows for contributing to the LAMMPS molecular dynamics software project. These guidelines focus on submitting issues or pull requests on the LAMMPS GitHub project. Thus please also have a look at: -* [The Section on submitting new features for inclusion in LAMMPS of the Manual](http://lammps.sandia.gov/doc/Section_modify.html#mod-15) +* [The Section on submitting new features for inclusion in LAMMPS of the Manual](https://lammps.sandia.gov/doc/Modify_contribute.html) * [The LAMMPS GitHub Tutorial in the Manual](http://lammps.sandia.gov/doc/Howto_github.html) ## Table of Contents @@ -18,7 +18,7 @@ Thus please also have a look at: * [Suggesting Enhancements](#suggesting-enhancements) * [Contributing Code](#contributing-code) -[GitHub Workflows](#github-workflows) +[GitHub Work flows](#github-workflows) * [Issues](#issues) * [Pull Requests](#pull-requests) @@ -26,17 +26,17 @@ __ ## I don't want to read this whole thing I just have a question! -> **Note:** Please do not file an issue to ask a general question about LAMMPS, its features, how to use specific commands, or how perform simulations or analysis in LAMMPS. Instead post your question to the ['lammps-users' mailing list](http://lammps.sandia.gov/mail.html). You do not need to be subscribed to post to the list (but a mailing list subscription avoids having your post delayed until it is approved by a mailing list moderator). Most posts to the mailing list receive a response within less than 24 hours. Before posting to the mailing list, please read the [mailing list guidelines](http://lammps.sandia.gov/guidelines.html). Following those guidelines will help greatly to get a helpful response. Always mention which LAMMPS version you are using. +> **Note:** Please do not file an issue to ask a general question about LAMMPS, its features, how to use specific commands, or how perform simulations or analysis in LAMMPS. Instead post your question to the ['lammps-users' mailing list](https://lammps.sandia.gov/mail.html). You do not need to be subscribed to post to the list (but a mailing list subscription avoids having your post delayed until it is approved by a mailing list moderator). Most posts to the mailing list receive a response within less than 24 hours. Before posting to the mailing list, please read the [mailing list guidelines](https://lammps.sandia.gov/guidelines.html). Following those guidelines will help greatly to get a helpful response. Always mention which LAMMPS version you are using. ## How Can I Contribute? There are several ways how you can actively contribute to the LAMMPS project: you can discuss compiling and using LAMMPS, and solving LAMMPS related problems with other LAMMPS users on the lammps-users mailing list, you can report bugs or suggest enhancements by creating issues on GitHub (or posting them to the lammps-users mailing list), and you can contribute by submitting pull requests on GitHub or e-mail your code -to one of the [LAMMPS core developers](http://lammps.sandia.gov/authors.html). As you may see from the aforementioned developer page, the LAMMPS software package includes the efforts of a very large number of contributors beyond the principal authors and maintainers. +to one of the [LAMMPS core developers](https://lammps.sandia.gov/authors.html). As you may see from the aforementioned developer page, the LAMMPS software package includes the efforts of a very large number of contributors beyond the principal authors and maintainers. ### Discussing How To Use LAMMPS The LAMMPS mailing list is hosted at SourceForge. The mailing list began in 2005, and now includes tens of thousands of messages in thousands of threads. LAMMPS developers try to respond to posted questions in a timely manner, but there are no guarantees. Please consider that people live in different timezone and may not have time to answer e-mails outside of their work hours. -You can post to list by sending your email to lammps-users at lists.sourceforge.net (no subscription required), but before posting, please read the [mailing list guidelines](http://lammps.sandia.gov/guidelines.html) to maximize your chances to receive a helpful response. +You can post to list by sending your email to lammps-users at lists.sourceforge.net (no subscription required), but before posting, please read the [mailing list guidelines](https://lammps.sandia.gov/guidelines.html) to maximize your chances to receive a helpful response. Anyone can browse/search previous questions/answers in the archives. You do not have to subscribe to the list to post questions, receive answers (to your questions), or browse/search the archives. You **do** need to subscribe to the list if you want emails for **all** the posts (as individual messages or in digest form), or to answer questions yourself. Feel free to sign up and help us out! Answering questions from fellow LAMMPS users is a great way to pay back the community for providing you a useful tool for free, and to pass on the advice you have received yourself to others. It improves your karma and helps you understand your own research better. @@ -44,7 +44,7 @@ If you post a message and you are a subscriber, your message will appear immedia ### Reporting Bugs -While developers writing code for LAMMPS are careful to test their code, LAMMPS is such a large and complex software, that it is impossible to test for all combinations of features under all normal and not so normal circumstances. Thus bugs do happen, and if you suspect, that you have encountered one, please try to document it and report it as an [Issue](https://github.com/lammps/lammps/issues) on the LAMMPS GitHub project web page. However, before reporting a bug, you need to check whether this is something that may have already been corrected. The [Latest Features and Bug Fixes in LAMMPS](http://lammps.sandia.gov/bug.html) web page lists all significant changes to LAMMPS over the years. It also tells you what the current latest development version of LAMMPS is, and you should test whether your issue still applies to that version. +While developers writing code for LAMMPS are careful to test their code, LAMMPS is such a large and complex software, that it is impossible to test for all combinations of features under all normal and not so normal circumstances. Thus bugs do happen, and if you suspect, that you have encountered one, please try to document it and report it as an [Issue](https://github.com/lammps/lammps/issues) on the LAMMPS GitHub project web page. However, before reporting a bug, you need to check whether this is something that may have already been corrected. The [Latest Features and Bug Fixes in LAMMPS](https://lammps.sandia.gov/bug.html) web page lists all significant changes to LAMMPS over the years. It also tells you what the current latest development version of LAMMPS is, and you should test whether your issue still applies to that version. When you click on the green "New Issue" button, you will be provided with a text field, where you can enter your message. That text field with contain a template with several headlines and some descriptions. Keep the headlines that are relevant to your reported potential bug and replace the descriptions with the information as suggested by the descriptions. You can also attach small text files (please add the file name extension `.txt` or it will be rejected), images, or small compressed text files (using gzip, do not use RAR or 7-ZIP or similar tools that are uncommon outside of Windows machines). In many cases, bugs are best illustrated by providing a small input deck (do **not** attach your entire production input, but remove everything that is not required to reproduce the issue, and scale down your system size, that the resulting calculation runs fast and can be run on small desktop quickly). @@ -62,13 +62,13 @@ To be able to submit an issue on GitHub, you have to register for an account (fo We encourage users to submit new features or modifications for LAMMPS to the core developers so they can be added to the LAMMPS distribution. The preferred way to manage and coordinate this is by submitting a pull request at the LAMMPS project on GitHub. For any larger modifications or programming project, you are encouraged to contact the LAMMPS developers ahead of time, in order to discuss implementation strategies and coding guidelines, that will make it easier to integrate your contribution and result in less work for everybody involved. You are also encouraged to search through the list of open issues on GitHub and submit a new issue for a planned feature, so you would not duplicate the work of others (and possibly get scooped by them) or have your work duplicated by others. -How quickly your contribution will be integrated depends largely on how much effort it will cause to integrate and test it, how much it requires changes to the core code base, and of how much interest it is to the larger LAMMPS community. Please see below for a checklist of typical requirements. Once you have prepared everything, see [this tutorial](http://lammps.sandia.gov/doc/Howto_github.html) +How quickly your contribution will be integrated depends largely on how much effort it will cause to integrate and test it, how much it requires changes to the core code base, and of how much interest it is to the larger LAMMPS community. Please see below for a checklist of typical requirements. Once you have prepared everything, see [this tutorial](https://lammps.sandia.gov/doc/Howto_github.html) for instructions on how to submit your changes or new files through a GitHub pull request Here is a checklist of steps you need to follow to submit a single file or user package for our consideration. Following these steps will save both you and us time. See existing files in packages in the source directory for examples. If you are uncertain, please ask on the lammps-users mailing list. * All source files you provide must compile with the most current version of LAMMPS with multiple configurations. In particular you need to test compiling LAMMPS from scratch with `-DLAMMPS_BIGBIG` set in addition to the default `-DLAMMPS_SMALLBIG` setting. Your code will need to work correctly in serial and in parallel using MPI. -* For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no lines over 80 characters. I/O is done via the C-style stdio library, class header files should not import any system headers outside , STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. Header files must not import namespaces with using. This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages. +* For consistency with the rest of LAMMPS and especially, if you want your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, no tabs, no lines over 80 characters. I/O is done via the C-style stdio library, style class header files should not import any system headers outside of , STL containers should be avoided in headers, and forward declarations used where possible or needed. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. There MUST NOT be any "using namespace XXX;" statements in headers. In the implementation file (.cpp) system includes should be placed in angular brackets (<>) and for c-library functions the C++ style header files should be included ( instead of , or instead of ). This all is so the developers can more easily understand, integrate, and maintain your contribution and reduce conflicts with other parts of LAMMPS. This basically means that the code accesses data structures, performs its operations, and is formatted similar to other LAMMPS source files, including the use of the error class for error and warning messages. * If you want your contribution to be added as a user-contributed feature, and it is a single file (actually a `.cpp` and `.h` file) it can be rapidly added to the USER-MISC directory. Include the one-line entry to add to the USER-MISC/README file in that directory, along with the 2 source files. You can do this multiple times if you wish to contribute several individual features. * If you want your contribution to be added as a user-contribution and it is several related features, it is probably best to make it a user package directory with a name like USER-FOO. In addition to your new files, the directory should contain a README text file. The README should contain your name and contact information and a brief description of what your new package does. If your files depend on other LAMMPS style files also being installed (e.g. because your file is a derived class from the other LAMMPS class), then an Install.sh file is also needed to check for those dependencies. See other README and Install.sh files in other USER directories as examples. Send us a tarball of this USER-FOO directory. * Your new source files need to have the LAMMPS copyright, GPL notice, and your name and email address at the top, like other user-contributed LAMMPS source files. They need to create a class that is inside the LAMMPS namespace. If the file is for one of the USER packages, including USER-MISC, then we are not as picky about the coding style (see above). I.e. the files do not need to be in the same stylistic format and syntax as other LAMMPS files, though that would be nice for developers as well as users who try to read your code. @@ -102,10 +102,10 @@ For bug reports, the next step is that one of the core LAMMPS developers will se ### Pull Requests -For submitting pull requests, there is a [detailed tutorial](http://lammps.sandia.gov/doc/Howto_github.html) in the LAMMPS manual. Thus only a brief breakdown of the steps is presented here. Please note, that the LAMMPS developers are still reviewing and trying to improve the process. If you are unsure about something, do not hesitate to post a question on the lammps-users mailing list or contact one fo the core LAMMPS developers. +For submitting pull requests, there is a [detailed tutorial](https://lammps.sandia.gov/doc/Howto_github.html) in the LAMMPS manual. Thus only a brief breakdown of the steps is presented here. Please note, that the LAMMPS developers are still reviewing and trying to improve the process. If you are unsure about something, do not hesitate to post a question on the lammps-users mailing list or contact one fo the core LAMMPS developers. Immediately after the submission, the LAMMPS continuing integration server at ci.lammps.org will download your submitted branch and perform a simple compilation test, i.e. will test whether your submitted code can be compiled under various conditions. It will also do a check on whether your included documentation translates cleanly. Whether these tests are successful or fail will be recorded. If a test fails, please inspect the corresponding output on the CI server and take the necessary steps, if needed, so that the code can compile cleanly again. The test will be re-run each the pull request is updated with a push to the remote branch on GitHub. -Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you are not yet registered as a LAMMPS collaborator, you will receive an invitation for that. -You may also receive comments and suggestions on the overall submission or specific details. If permitted, additional changes may be pushed into your pull request branch or a pull request may be filed in your LAMMPS fork on GitHub to include those changes. +Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission. If you are not yet registered as a LAMMPS collaborator, you will receive an invitation for that. As part of the assesment, the pull request will be categorized with labels. There are two special labels: `needs_work` (indicates that work from the submitter of the pull request is needed) and `work_in_progress` (indicates, that the assigned LAMMPS developer will make changes, if not done by the contributor who made the submit). +You may also receive comments and suggestions on the overall submission or specific details and on occasion specific requests for changes as part of the review. If permitted, also additional changes may be pushed into your pull request branch or a pull request may be filed in your LAMMPS fork on GitHub to include those changes. The LAMMPS developer may then decide to assign the pull request to another developer (e.g. when that developer is more knowledgeable about the submitted feature or enhancement or has written the modified code). It may also happen, that additional developers are requested to provide a review and approve the changes. For submissions, that may change the general behavior of LAMMPS, or where a possibility of unwanted side effects exists, additional tests may be requested by the assigned developer. If the assigned developer is satisfied and considers the submission ready for inclusion into LAMMPS, the pull request will receive approvals and be merged into the master branch by one of the core LAMMPS developers. After the pull request is merged, you may delete the feature branch used for the pull request in your personal LAMMPS fork. Since the learning curve for git is quite steep for efficiently managing remote repositories, local and remote branches, pull requests and more, do not hesitate to ask questions, if you are not sure about how to do certain steps that are asked of you. Even if the changes asked of you do not make sense to you, they may be important for the LAMMPS developers. Please also note, that these all are guidelines and nothing set in stone. So depending on the nature of the contribution, the workflow may be adjusted. diff --git a/.github/ISSUE_TEMPLATE.md b/.github/ISSUE_TEMPLATE.md deleted file mode 100644 index 53a17a1476..0000000000 --- a/.github/ISSUE_TEMPLATE.md +++ /dev/null @@ -1,31 +0,0 @@ -## Summary - -_Please provide a brief description of the issue_ - -## Type of Issue - -_Is this a 'Bug Report' or a 'Suggestion for an Enhancement'?_ - -## Detailed Description (Enhancement Suggestion) - -_Explain how you would like to see LAMMPS enhanced, what feature(s) you are looking for, provide references to relevant background information, and whether you are willing to implement the enhancement yourself or would like to participate in the implementation_ - -## LAMMPS Version (Bug Report) - -_Please specify which LAMMPS version this issue was detected with. If this is not the latest development version, please stop and test that version, too, and report it here if the bug persists_ - -## Expected Behavior (Bug Report) - -_Describe the expected behavior. Quote from the LAMMPS manual where needed or explain why the expected behavior is meaningful, especially when it differs from the manual_ - -## Actual Behavior (Bug Report) - -_Describe the actual behavior, how it differs from the expected behavior, and how this can be observed. Try to be specific and do **not* use vague terms like "doesn't work" or "wrong result". Do not assume that the person reading this has any experience with or knowledge of your specific research._ - -## Steps to Reproduce (Bug Report) - -_Describe the steps required to quickly reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create input that are as small as possible and run as fast as possible. NOTE: the less effort and time it takes to reproduce your issue, the more likely, that somebody will look into it._ - -## Further Information, Files, and Links - -_Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications_ diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md new file mode 100644 index 0000000000..91b7e2bf48 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -0,0 +1,32 @@ +--- +name: Bug report +about: Create a bug report to help us eliminate issues and improve LAMMPS +title: "[BUG] _Replace With Suitable Title_" +labels: bug +assignees: '' + +--- + +**Summary** + +_Please provide a clear and concise description of what the bug is._ + +**LAMMPS Version and Platform** + +_Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version_ + +**Expected Behavior** + +_Describe the expected behavior. Quote from the LAMMPS manual where needed, or explain why the expected behavior is meaningful, especially when it differs from the manual_ + +**Actual Behavior** + +_Describe the actual behavior, how it differs from the expected behavior, and how this can be observed. Try to be specific and do **not** use vague terms like "doesn't work" or "wrong result". Do not assume that the person reading this has any experience with or knowledge of your specific area of research._ + +**Steps to Reproduce** + +_Describe the steps required to (quickly) reproduce the issue. You can attach (small) files to the section below or add URLs where to download an archive with all necessary files. Please try to create an input set that is as minimal and small as possible and reproduces the bug as quickly as possible. **NOTE:** the less effort and time it takes to reproduce your reported bug, the more likely it becomes, that somebody will look into it and fix the problem._ + +**Further Information, Files, and Links** + +_Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications_ diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md new file mode 100644 index 0000000000..a3a70c0d5a --- /dev/null +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -0,0 +1,20 @@ +--- +name: Feature request +about: Make a suggestion for a new feature or a change to LAMMPS +title: "[Feature Request] _Replace with Title_" +labels: enhancement +assignees: '' + +--- + +**Summary** + +_Please provide a brief and concise description of the suggested feature or change_ + +**Detailed Description** + +_Please explain how you would like to see LAMMPS enhanced, what feature(s) you are looking for, what specific problems this will solve. If possible, provide references to relevant background information like publications or web pages, and whether you are planning to implement the enhancement yourself or would like to participate in the implementation. If applicable add a reference to an existing bug report or issue that this will address._ + +**Further Information, Files, and Links** + +_Put any additional information here, attach relevant text or image files and URLs to external sites, e.g. relevant publications_ diff --git a/.github/ISSUE_TEMPLATE/generic.md b/.github/ISSUE_TEMPLATE/generic.md new file mode 100644 index 0000000000..15d2763919 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/generic.md @@ -0,0 +1,21 @@ +--- +name: Generic Issue +about: For issues that do not fit any of the other categories +title: "_Replace With a Descriptive Title_" +labels: +assignees: '' + +--- + +**Summary** + +_Please provide a clear and concise description of what this issue report is about._ + +**LAMMPS Version and Platform** + +_Please specify precisely which LAMMPS version this issue was detected with (the first line of the output) and what platform (operating system and its version, hardware) you are running on. If possible, test with the most recent LAMMPS patch version_ + +**Details** + +_Please explain the issue in detail here_ + diff --git a/.github/ISSUE_TEMPLATE/help_request.md b/.github/ISSUE_TEMPLATE/help_request.md new file mode 100644 index 0000000000..5e5b3ebffd --- /dev/null +++ b/.github/ISSUE_TEMPLATE/help_request.md @@ -0,0 +1,15 @@ +--- +name: Request for Help +about: "Don't post help requests here, email the lammps-users mailing list" +title: "" +labels: invalid +assignees: '' + +--- + +Please **do not** post requests for help (e.g. with installing or using LAMMPS) here. +Instead send an e-mail to the lammps-users mailing list. + +This issue tracker is for tracking LAMMPS development related issues only. + +Thanks for your cooperation. diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 77c81ea69d..9e43aa0244 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -1,28 +1,43 @@ -## Purpose +**Summary** -_Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in this pull request. If this addresses an open GitHub Issue, mention the issue number, e.g. with `fixes #221` or `closes #135`, so that issue will be automatically closed when the pull request is merged_ +_Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in this pull request._ -## Author(s) +**Related Issues** -_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_ +_If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases `fixes #221` or `closes #135`, when you want an issue to be automatically closed when the pull request is merged_ -## Backward Compatibility +**Author(s)** -_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_ +_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (ideally something that can outlive your institution's e-mail, in case you change jobs) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code._ -## Implementation Notes +**Licensing** + +By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1). + +**Backward Compatibility** + +_Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why_ + +**Implementation Notes** _Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_ -## Post Submission Checklist +**Post Submission Checklist** + +_Please check the fields below as they are completed **after** the pull request has been submitted. Delete lines that don't apply_ -_Please check the fields below as they are completed_ - [ ] The feature or features in this pull request is complete -- [ ] Suitable new documentation files and/or updates to the existing docs are included -- [ ] One or more example input decks are included +- [ ] Licensing information is complete +- [ ] Corresponding author information is complete - [ ] The source code follows the LAMMPS formatting guidelines +- [ ] Suitable new documentation files and/or updates to the existing docs are included +- [ ] The added/updated documentation is integrated and tested with the documentation build system +- [ ] The feature has been verified to work with the conventional build system +- [ ] The feature has been verified to work with the CMake based build system +- [ ] A package specific README file has been included or updated +- [ ] One or more example input decks are included -## Further Information, Files, and Links +**Further Information, Files, and Links** _Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_ diff --git a/.github/PULL_REQUEST_TEMPLATE/bug_fix.md b/.github/PULL_REQUEST_TEMPLATE/bug_fix.md new file mode 100644 index 0000000000..cea04c6873 --- /dev/null +++ b/.github/PULL_REQUEST_TEMPLATE/bug_fix.md @@ -0,0 +1,42 @@ +--- +name: Bug fix +about: Submit a pull request that fixes one or more bugs +title: "[BUGFIX] _Replace With Suitable Title_" +labels: bugfix +assignees: '' + +--- + +**Summary** + +_Briefly describe the bug or bugs, that are eliminated by this pull request._ + +**Related Issue(s)** + +_If this request addresses or is related to an existing (open) GitHub issue, e.g. a bug report, mention the issue number number here following a pound sign (aka hashmark), e.g.`#222`._ + +**Author(s)** + +_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_ + +**Licensing** + +By submitting this pull request I implicitly accept, that my submission is subject to the same licensing terms as the files that are modified. + +**Backward Compatibility** + +_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_ + +**Detailed Description** + +_Provide any relevant details about how the fixed bug can be reproduced, how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_ + +## Post Submission Checklist + +_Please check the fields below as they are completed *after* the pull request is submitted_ +- [ ] The code in this pull request is complete +- [ ] The source code follows the LAMMPS formatting guidelines + +## Further Information, Files, and Links + +_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. to download input decks for testing)_ diff --git a/.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md b/.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md new file mode 100644 index 0000000000..b3599cb36d --- /dev/null +++ b/.github/PULL_REQUEST_TEMPLATE/maintenance_refactoring.md @@ -0,0 +1,35 @@ +--- +name: Maintenance or Refactoring +about: Submit a pull request that does code refactoring or other maintenance changes +title: "[MAINTENANCE] _Replace With Suitable Title_" +labels: maintenance +assignees: '' + +--- + +**Summary** + +_Briefly describe the included changes._ + +**Related Issue(s)** + +_If this request addresses or is related to an existing (open) GitHub issue, e.g. a bug report, mention the issue number number here following a pound sign (aka hashmark), e.g.`#222`. + +**Author(s)** + +_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_ + +**Licensing** + +By submitting this pull request I implicitly accept, that my submission is subject to the same licensing terms as the files that are modified. + +**Detailed Description** + +_Provide any relevant details about the included changes._ + +## Post Submission Checklist + +_Please check the fields below as they are completed *after* the pull request is submitted_ +- [ ] The pull request is complete +- [ ] The source code follows the LAMMPS formatting guidelines + diff --git a/.github/PULL_REQUEST_TEMPLATE/new_feature.md b/.github/PULL_REQUEST_TEMPLATE/new_feature.md new file mode 100644 index 0000000000..e9d16a0fc7 --- /dev/null +++ b/.github/PULL_REQUEST_TEMPLATE/new_feature.md @@ -0,0 +1,56 @@ +--- +name: New Feature +about: Submit a pull request that adds new Features (complete files) to LAMMPS +title: "[New Feature] _Replace With Suitable Title_" +labels: enhancement +assignees: '' + +--- + +**Summary** + +_Briefly describe the new feature(s) included in this pull request._ + +**Related Issues** + +_If this addresses an existing (open) GitHub issue, e.g. a feature request, mention the issue number here following a pound sign (aka hashmark), e.g. `#331`._ + +**Author(s)** + +_Please state name and affiliation of the author or authors that should be credited with the features added in this pull request. Please provide a suitable "long-lived" e-mail address (e.g. from gmail, yahoo, outlook, etc.) for the *corresponding* author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this code. now and in the future_ + +**Licensing** + +_Please add *yes* or *no* to the following two statements (please contact @lammps/core if you have questions about this)_ + +My contribution may be licensed as GPL v2 (default LAMMPS license): +My contribution may be licensed as LGPL (for use as a library with proprietary software): + +**Backward Compatibility** + +_Please state if any of the changes in this pull request will affect backward compatibility for inputs, and - if yes - explain what has been changed and why_ + +**Implementation Notes** + +_Provide any relevant details about how the new features are implemented, how correctness was verified, what platforms (OS, compiler, MPI, hardware, number of processors, accelerator(s)) it was tested on_ + +## Post Submission Checklist + +_Please check the fields below as they are completed *after* the pull request has been submitted_ + +- [ ] The feature or features in this pull request is complete +- [ ] Licensing information is complete +- [ ] Corresponding author information is complete +- [ ] The source code follows the LAMMPS formatting guidelines +- [ ] Suitable new documentation files and/or updates to the existing docs are included +- [ ] The added/updated documentation is integrated and tested with the documentation build system +- [ ] The feature has been verified to work with the conventional build system +- [ ] The feature has been verified to work with the CMake based build system +- [ ] A package specific README file has been included or updated +- [ ] One or more example input decks are included + +## Further Information, Files, and Links + +_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_ + + diff --git a/.github/PULL_REQUEST_TEMPLATE/update_enhancement.md b/.github/PULL_REQUEST_TEMPLATE/update_enhancement.md new file mode 100644 index 0000000000..52ef91e6c1 --- /dev/null +++ b/.github/PULL_REQUEST_TEMPLATE/update_enhancement.md @@ -0,0 +1,42 @@ +--- +name: Update or Enhancement +about: Submit a pull request that provides update or enhancements for a package or feature in LAMMPS +title: "[UPDATE] _Replace With Suitable Title_" +labels: enhancement +assignees: '' + +--- + +**Summary** + +_Briefly describe what kind of updates or enhancements for a package or feature are included. If you are not the original author of the package or feature, please mention, whether your contribution was created independently or in collaboration/cooperation with the original author._ + +**Author(s)** + +_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_ + +**Licensing** + +By submitting this pull request I implicitly accept, that my submission is subject to the same licensing terms as the original package or feature(s) that are updated or amended by this pull request. + +**Backward Compatibility** + +_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_ + +**Implementation Notes** + +_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_ + +**Post Submission Checklist** + +_Please check the fields below as they are completed_ +- [ ] The feature or features in this pull request is complete +- [ ] Suitable updates to the existing docs are included +- [ ] One or more example input decks are included +- [ ] The source code follows the LAMMPS formatting guidelines + +**Further Information, Files, and Links** + +_Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)_ + + diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index e950db99c5..f6f822676e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -11,6 +11,8 @@ get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE) get_filename_component(LAMMPS_DOC_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../doc ABSOLUTE) +find_package(Git) + # by default, install into $HOME/.local (not /usr/local), so that no root access (and sudo!!) is needed if (CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT) set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "default install path" FORCE ) @@ -85,7 +87,7 @@ string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) # this is fast, so check for it all the time message(STATUS "Running check for auto-generated files from make-based build system") file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h) -list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h) +list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h ${LAMMPS_SOURCE_DIR}/lmpgitversion.h) foreach(_SRC ${SRC_AUTOGEN_FILES}) get_filename_component(FILENAME "${_SRC}" NAME) if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME}) @@ -171,14 +173,14 @@ set(LAMMPS_DEPS) set(LAMMPS_API_DEFINES) set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR - KSPACE MANYBODY MC MEAM MESSAGE MISC MOLECULE PERI REAX REPLICA RIGID SHOCK + KSPACE MANYBODY MC MESSAGE MISC MOLECULE PERI REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK - USER-QUIP USER-QMMM) + USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) set(OTHER_PACKAGES CORESHELL QEQ) foreach(PKG ${DEFAULT_PACKAGES}) @@ -191,16 +193,27 @@ endforeach() ###################################################### # packages with special compiler needs or external libs ###################################################### -if(PKG_REAX OR PKG_MEAM OR PKG_USER-QUIP OR PKG_USER-QMMM OR PKG_LATTE OR PKG_USER-SCAFACOS) +if(PKG_USER-QUIP OR PKG_USER-QMMM OR PKG_LATTE OR PKG_USER-SCAFACOS) enable_language(Fortran) endif() -if(PKG_MEAM OR PKG_USER-H5MD OR PKG_USER-QMMM OR PKG_USER-SCAFACOS) +if(PKG_USER-H5MD OR PKG_USER-QMMM OR PKG_USER-SCAFACOS) enable_language(C) endif() include_directories(${LAMMPS_SOURCE_DIR}) + +if(PKG_USER-ADIOS) + # The search for ADIOS2 must come before MPI because + # it includes its own MPI search with the latest FindMPI.cmake + # script that defines the MPI::MPI_C target + enable_language(C) + find_package(ADIOS2 REQUIRED) + list(APPEND LAMMPS_LINK_LIBS adios2::adios2) +endif() + + # do MPI detection after language activation, if MPI for these language is required find_package(MPI QUIET) option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) @@ -453,7 +466,7 @@ if(PKG_VORONOI) set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS}) ExternalProject_Add(voro_build - URL http://math.lbl.gov/voro++/download/dir/voro++-0.4.6.tar.gz + URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz URL_MD5 2338b824c3b7b25590e18e8df5d68af9 CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 INSTALL_COMMAND "" ) @@ -559,10 +572,15 @@ if(PKG_USER-PLUMED) message(STATUS "PLUMED download requested - we will build our own") include(ExternalProject) ExternalProject_Add(plumed_build - URL https://github.com/plumed/plumed2/releases/download/v2.4.3/plumed-src-2.4.3.tgz - URL_MD5 b1be7c48971627febc11c61b70767fc5 + URL https://github.com/plumed/plumed2/releases/download/v2.4.4/plumed-src-2.4.4.tgz + URL_MD5 71ed465bdc7c2059e282dbda8d564e71 BUILD_IN_SOURCE 1 - CONFIGURE_COMMAND /configure --prefix= ${CONFIGURE_REQUEST_PIC}) + CONFIGURE_COMMAND /configure --prefix= + ${CONFIGURE_REQUEST_PIC} + --enable-modules=all + CXX=${CMAKE_MPI_CXX_COMPILER} + CC=${CMAKE_MPI_C_COMPILER} + ) ExternalProject_get_property(plumed_build INSTALL_DIR) set(PLUMED_INSTALL_DIR ${INSTALL_DIR}) list(APPEND LAMMPS_DEPS plumed_build) @@ -608,14 +626,15 @@ if(PKG_USER-NETCDF) add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020) endif() + if(PKG_USER-SMD) option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF) if(DOWNLOAD_EIGEN3) message(STATUS "Eigen3 download requested - we will build our own") include(ExternalProject) ExternalProject_Add(Eigen3_build - URL http://bitbucket.org/eigen/eigen/get/3.3.4.tar.gz - URL_MD5 1a47e78efe365a97de0c022d127607c3 + URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz + URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07 CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" ) ExternalProject_get_property(Eigen3_build SOURCE_DIR) @@ -651,28 +670,34 @@ if(PKG_USER-VTK) endif() if(PKG_KIM) - option(DOWNLOAD_KIM "Download KIM-API v1 from OpenKIM instead of using an already installed one)" OFF) + option(DOWNLOAD_KIM "Download KIM-API v2 from OpenKIM instead of using an already installed one" OFF) if(DOWNLOAD_KIM) - message(STATUS "KIM-API v1 download requested - we will build our own") + message(STATUS "KIM-API v2 download requested - we will build our own") + enable_language(C) + enable_language(Fortran) include(ExternalProject) ExternalProject_Add(kim_build - URL https://github.com/openkim/kim-api/archive/v1.9.5.tar.gz - URL_MD5 9f66efc128da33039e30659f36fc6d00 - BUILD_IN_SOURCE 1 - CONFIGURE_COMMAND /configure --prefix= + URL https://s3.openkim.org/kim-api/kim-api-v2-2.0.1.txz + URL_MD5 289c57f0c3bc2a549662283cac1c4ef1 + BINARY_DIR build + CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} + -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} + -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} + -DCMAKE_INSTALL_PREFIX= + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} ) ExternalProject_get_property(kim_build INSTALL_DIR) - set(KIM_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v1) - set(KIM_LIBRARIES ${INSTALL_DIR}/lib/libkim-api-v1.so) + set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2) + set(KIM-API-V2_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api-v2${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_DEPS kim_build) else() - find_package(KIM) - if(NOT KIM_FOUND) - message(FATAL_ERROR "KIM-API v1 not found, help CMake to find it by setting KIM_LIBRARY and KIM_INCLUDE_DIR, or set DOWNLOAD_KIM=ON to download it") + find_package(KIM-API-V2) + if(NOT KIM-API-V2_FOUND) + message(FATAL_ERROR "KIM-API v2 not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it") endif() endif() - list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES}) - include_directories(${KIM_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS "${KIM-API-V2_LDFLAGS}") + include_directories(${KIM-API-V2_INCLUDE_DIRS}) endif() if(PKG_MESSAGE) @@ -756,7 +781,7 @@ endif() # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## include(CheckIncludeFileCXX) -foreach(HEADER math.h) +foreach(HEADER cmath) check_include_file_cxx(${HEADER} FOUND_${HEADER}) if(NOT FOUND_${HEADER}) message(FATAL_ERROR "Could not find needed header - ${HEADER}") @@ -826,7 +851,7 @@ endforeach() ############################################## # add lib sources of (simple) enabled packages ############################################ -foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD +foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-QMMM) if(PKG_${SIMPLE_LIB}) string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}") @@ -1303,6 +1328,40 @@ message(STATUS "Generating lmpinstalledpkgs.h...") file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${temp}" ) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h") +###################################### +# Generate lmpgitversion.h +###################################### +set(temp "#ifndef LMP_GIT_VERSION_H\n#define LMP_GIT_VERSION_H\n") +set(temp_git_commit "(unknown)") +set(temp_git_branch "(unknown)") +set(temp_git_describe "(unknown)") +set(temp_git_info "false") +if(GIT_FOUND AND EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/../.git) + set(temp_git_info "true") + execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse HEAD + OUTPUT_VARIABLE temp_git_commit + ERROR_QUIET + OUTPUT_STRIP_TRAILING_WHITESPACE) + execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse --abbrev-ref HEAD + OUTPUT_VARIABLE temp_git_branch + ERROR_QUIET + OUTPUT_STRIP_TRAILING_WHITESPACE) + execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git describe --dirty=-modified + OUTPUT_VARIABLE temp_git_describe + ERROR_QUIET + OUTPUT_STRIP_TRAILING_WHITESPACE) +endif() + +set(temp "${temp}const bool LAMMPS_NS::LAMMPS::has_git_info = ${temp_git_info};\n") +set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_commit[] = \"${temp_git_commit}\";\n") +set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_branch[] = \"${temp_git_branch}\";\n") +set(temp "${temp}const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"${temp_git_describe}\";\n") +set(temp "${temp}#endif\n\n") + +message(STATUS "Generating lmpgitversion.h...") +file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${temp}" ) +execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpgitversion.h") + ########################################### # Actually add executable and lib to build ############################################ @@ -1325,7 +1384,7 @@ if(BUILD_LIB) configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) configure_file(FindLAMMPS.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake @ONLY) - install(FILES ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake DESTINATION ${CMAKE_INSTALL_DATADIR}/cmake/Module) + install(FILES ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake DESTINATION ${CMAKE_INSTALL_DATADIR}/cmake/Modules) else() list(APPEND LMP_SOURCES ${LIB_SOURCES}) endif() @@ -1349,6 +1408,7 @@ if(BUILD_EXE) endif() endif() + ############################################################################### # Build documentation ############################################################################### diff --git a/cmake/Modules/FindKIM-API-V2.cmake b/cmake/Modules/FindKIM-API-V2.cmake new file mode 100644 index 0000000000..6ca6e068df --- /dev/null +++ b/cmake/Modules/FindKIM-API-V2.cmake @@ -0,0 +1,50 @@ +# +# CDDL HEADER START +# +# The contents of this file are subject to the terms of the Common Development +# and Distribution License Version 1.0 (the "License"). +# +# You can obtain a copy of the license at +# http://www.opensource.org/licenses/CDDL-1.0. See the License for the +# specific language governing permissions and limitations under the License. +# +# When distributing Covered Code, include this CDDL HEADER in each file and +# include the License file in a prominent location with the name LICENSE.CDDL. +# If applicable, add the following below this CDDL HEADER, with the fields +# enclosed by brackets "[]" replaced with your own identifying information: +# +# Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. +# +# CDDL HEADER END +# + +# +# Copyright (c) 2013--2018, Regents of the University of Minnesota. +# All rights reserved. +# +# Contributors: +# Richard Berger +# Christoph Junghans +# Ryan S. Elliott +# + +# - Find KIM-API-V2 +# +# sets standard pkg_check_modules variables plus: +# +# KIM-API-V2-CMAKE_C_COMPILER +# KIM-API-V2-CMAKE_CXX_COMPILER +# KIM-API-V2-CMAKE_Fortran_COMPILER +# +find_package(PkgConfig REQUIRED) +include(FindPackageHandleStandardArgs) + +pkg_check_modules(KIM-API-V2 REQUIRED libkim-api-v2>=2.0) + +pkg_get_variable(KIM-API-V2-CMAKE_C_COMPILER libkim-api-v2 CMAKE_C_COMPILER) +pkg_get_variable(KIM-API-V2-CMAKE_CXX_COMPILER libkim-api-v2 CMAKE_CXX_COMPILER) +pkg_get_variable(KIM-API-V2_CMAKE_Fortran_COMPILER libkim-api-v2 CMAKE_Fortran_COMPILER) + +# handle the QUIETLY and REQUIRED arguments and set KIM-API-V2_FOUND to TRUE +# if all listed variables are TRUE +find_package_handle_standard_args(KIM-API-V2 REQUIRED_VARS KIM-API-V2_LIBRARIES) diff --git a/cmake/Modules/FindKIM.cmake b/cmake/Modules/FindKIM.cmake deleted file mode 100644 index a01f817cf6..0000000000 --- a/cmake/Modules/FindKIM.cmake +++ /dev/null @@ -1,22 +0,0 @@ -# - Find kim -# Find the native KIM headers and libraries. -# -# KIM_INCLUDE_DIRS - where to find kim.h, etc. -# KIM_LIBRARIES - List of libraries when using kim. -# KIM_FOUND - True if kim found. -# - -find_path(KIM_INCLUDE_DIR KIM_API.h PATH_SUFFIXES kim-api-v1) - -find_library(KIM_LIBRARY NAMES kim-api-v1) - -set(KIM_LIBRARIES ${KIM_LIBRARY}) -set(KIM_INCLUDE_DIRS ${KIM_INCLUDE_DIR}) - -include(FindPackageHandleStandardArgs) -# handle the QUIETLY and REQUIRED arguments and set KIM_FOUND to TRUE -# if all listed variables are TRUE - -find_package_handle_standard_args(KIM DEFAULT_MSG KIM_LIBRARY KIM_INCLUDE_DIR) - -mark_as_advanced(KIM_INCLUDE_DIR KIM_LIBRARY ) diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index a89d098dd0..a7b23b4cf1 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -50,6 +50,7 @@ function(CreateStyleHeader path filename) list(REMOVE_AT ARGV 0 1) set(header_list) foreach(FNAME ${ARGV}) + set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${FNAME}") get_filename_component(FNAME ${FNAME} NAME) list(APPEND header_list ${FNAME}) endforeach() @@ -61,6 +62,7 @@ function(CreateStyleHeader path filename) message(STATUS "Generating ${filename}...") file(WRITE "${path}/${filename}.tmp" "${temp}" ) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}") + set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${path}/${filename}") endfunction(CreateStyleHeader) function(GenerateStyleHeader path property style) diff --git a/cmake/README.md b/cmake/README.md index ae9ea8d1f7..ce3b4502af 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -24,7 +24,7 @@ tasks, act as a reference and provide examples of typical use cases. * [Build directory vs. Source Directory](#build-directory-vs-source-directory) * [Defining and using presets](#defining-and-using-presets) * [Reference](#reference) - * [Common CMAKE Configuration Options](#common-cmake-configuration-options) + * [Common CMake Configuration Options](#common-cmake-configuration-options) * [LAMMPS Configuration Options](#lammps-configuration-options) * [Parallelization and Accelerator Packages](#parallelization-and-accelerator-packages) * [Default Packages](#default-packages) @@ -179,7 +179,7 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake # Reference -## Common CMAKE Configuration Options +## Common CMake Configuration Options @@ -208,6 +208,16 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake + + + + +
Enable verbose output from Makefile builds (useful for debugging), the same can be achived by adding `VERBOSE=1` to the `make` call. +
+
off (default)
+
on
+
+
@@ -1729,6 +1739,13 @@ cache by setting the `CMAKE_C_COMPILER`, `CMAKE_CXX_COMPILER`, value of `FC` environment variable at first `cmake` run + + CXX_COMPILER_LAUNCHER + CMake will run this tool and pass the compiler and its arguments to the tool. Some example tools are distcc and ccache. + + (empty) + + diff --git a/doc/.gitignore b/doc/.gitignore index 7d30949237..88679898a8 100644 --- a/doc/.gitignore +++ b/doc/.gitignore @@ -1,4 +1,6 @@ +/old /html +/latex /spelling /LAMMPS.epub /LAMMPS.mobi diff --git a/doc/Makefile b/doc/Makefile index fbb9de2d84..044e358bd5 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -39,7 +39,7 @@ help: @echo "Please use \`make ' where is one of" @echo " html create HTML doc pages in html dir" @echo " pdf create Developer.pdf and Manual.pdf in this dir" - @echo " old create old-style HTML doc pages in old dir" + @echo " old create old-style HTML doc pages and Manual.pdf in old dir" @echo " fetch fetch HTML and PDF files from LAMMPS web site" @echo " epub create ePUB format manual for e-book readers" @echo " mobi convert ePUB to MOBI format manual for e-book readers (e.g. Kindle)" @@ -48,6 +48,7 @@ help: @echo " clean-all reset the entire build environment" @echo " txt2html build txt2html tool" @echo " anchor_check scan for duplicate anchor labels" + @echo " spelling spell-check the manual" # ------------------------------------------ @@ -55,7 +56,7 @@ clean-all: clean rm -rf $(BUILDDIR)/* utils/txt2html/txt2html.exe clean: - rm -rf $(RSTDIR) html old epub + rm -rf $(RSTDIR) html old epub latex rm -rf spelling clean-spelling: @@ -114,21 +115,44 @@ mobi: epub @ebook-convert LAMMPS.epub LAMMPS.mobi @echo "Conversion finished. The MOBI manual file is created." -pdf: utils/txt2html/txt2html.exe +pdf: $(OBJECTS) $(ANCHORCHECK) + @(\ + . $(VENV)/bin/activate ;\ + cp -r src/* $(RSTDIR)/ ;\ + sphinx-build $(SPHINXEXTRA) -b latex -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ + echo "############################################" ;\ + doc_anchor_check src/*.txt ;\ + echo "############################################" ;\ + deactivate ;\ + ) + @cd latex && \ + sed 's/latexmk -pdf -dvi- -ps-/pdflatex/g' Makefile > temp && \ + mv temp Makefile && \ + sed 's/\\begin{equation}//g' LAMMPS.tex > tmp.tex && \ + mv tmp.tex LAMMPS.tex && \ + sed 's/\\end{equation}//g' LAMMPS.tex > tmp.tex && \ + mv tmp.tex LAMMPS.tex && \ + make && \ + make && \ + mv LAMMPS.pdf ../Manual.pdf && \ + cd ../; @(\ - set -e; \ cd src/Developer; \ pdflatex developer; \ pdflatex developer; \ mv developer.pdf ../../Developer.pdf; \ - cd ..; \ - ../utils/txt2html/txt2html.exe -b *.txt; \ - htmldoc --batch lammps.book; \ - for s in `echo *.txt | sed -e 's/ \(pairs\|bonds\|angles\|dihedrals\|impropers\|commands_list\|fixes\|computes\).txt/ /g' | sed -e 's,\.txt,\.html,g'` ; \ - do grep -q ^$$s lammps.book || \ - echo WARNING: doc file $$s missing in src/lammps.book; done; \ - rm *.html; \ + cd ../../; \ ) + @rm -rf latex/_sources + @rm -rf latex/PDF + @rm -rf latex/USER + @cp -r src/PDF latex/PDF + @cp -r src/USER latex/USER + @rm -rf latex/PDF/.[sg]* + @rm -rf latex/USER/.[sg]* + @rm -rf latex/USER/*/.[sg]* + @rm -rf latex/USER/*/*.[sg]* + @echo "Build finished. Manual.pdf and Developer.pdf are in this directory." old: utils/txt2html/txt2html.exe @rm -rf old @@ -138,6 +162,18 @@ old: utils/txt2html/txt2html.exe cp Eqs/*.jpg ../old/Eqs; \ cp JPG/* ../old/JPG; \ cp PDF/* ../old/PDF; + @( set -e;\ + cd src/Developer; \ + pdflatex developer; \ + pdflatex developer; \ + mv developer.pdf ../../old/Developer.pdf; \ + cd ../../old; \ + for s in `echo ../src/*.txt | sed -e 's,\.\./src/,,g' -e 's/ \(pairs\|bonds\|angles\|dihedrals\|impropers\|commands_list\|fixes\|computes\).txt/ /g' | sed -e 's,\.txt,\.html,g'` ; \ + do grep -q ^$$s ../src/lammps.book || \ + echo WARNING: doc file $$s missing in src/lammps.book; done; \ + htmldoc --batch ../src/lammps.book; \ + ) + fetch: @rm -rf html_www Manual_www.pdf Developer_www.pdf diff --git a/doc/github-development-workflow.md b/doc/github-development-workflow.md index a34c3389df..ee64703707 100644 --- a/doc/github-development-workflow.md +++ b/doc/github-development-workflow.md @@ -6,7 +6,7 @@ choices the LAMMPS developers have agreed on. Git and GitHub provide the tools, but do not set policies, so it is up to the developers to come to an agreement as to how to define and interpret policies. This document is likely to change as our experiences and needs change and we try to -adapt accordingly. Last change 2018-11-15. +adapt accordingly. Last change 2018-12-19. ## Table of Contents @@ -50,8 +50,8 @@ This is indicated by who the pull request is assigned to. LAMMPS core developers can self-assign or they can decide to assign a pull request to a different LAMMPS developer. Being assigned to a pull request means, that this pull request may need some work and the assignee is tasked to -determine what this might be needed or not, and may either implement the -required changes or ask the submitter of the pull request to implement +determine whether this might be needed or not, and may either implement +the required changes or ask the submitter of the pull request to implement them. Even though, all LAMMPS developers may have write access to pull requests (if enabled by the submitter, which is the default), only the submitter or the assignee of a pull request may do so. During this @@ -76,12 +76,15 @@ People can be assigned to review a pull request in two ways: Reviewers are requested to state their appraisal of the proposed changes and either approve or request changes. People may unassign themselves from review, if they feel not competent about the changes proposed. At -least one review from a LAMMPS developer with write access is required -before merging in addition to the automated compilation tests. The -feature, that reviews from code owners are "hard" reviews (i.e. they -must all be approved before merging is allowed), is currently disabled -and it is in the discretion of the merge maintainer to assess when -a sufficient degree of approval has been reached. Reviews may be +least two approvals from LAMMPS developers with write access are required +before merging in addition to the automated compilation tests. +Merging counts as implicit approval, so does submission of a pull request +(by a LAMMPS developer). So the person doing the merge may not also submit +an approving review. The feature, that reviews from code owners are "hard" +reviews (i.e. they must all be approved before merging is allowed), is +currently disabled and it is in the discretion of the merge maintainer to +assess when a sufficient degree of approval, especially from external +contributors, has been reached in these cases. Reviews may be (automatically) dismissed, when the reviewed code has been changed, and then approval is required a second time. @@ -120,7 +123,7 @@ Here are some items to check: * float.h -> cfloat * limits.h -> climits * math.h -> cmath - * omplex.h -> complex + * complex.h -> complex * setjmp.h -> csetjmp * signal.h -> csignal * stddef.h -> cstddef @@ -129,16 +132,17 @@ Here are some items to check: * stdlib.h -> cstdlib * string.h -> cstring * time.h -> ctime - Do not replace (as they are C++-11): `inttypes.h` and `stdint.h`. + * Do NOT replace (as they are C++-11): `inttypes.h` and `stdint.h`. * Code should follow the C++-98 standard. C++-11 is only accepted in individual special purpose packages - * indentation is two spaces per level - * there should be no tabs and no trailing whitespace + * indentation is 2 spaces per level + * there should be NO tabs and no trailing whitespace * header files, especially of new styles, should not include any other headers, except the header with the base class or cstdio. Forward declarations should be used instead when possible. * iostreams should be avoided. LAMMPS uses stdio from the C-library. * use of STL in headers and class definitions should be avoided. + * there MUST NOT be any "using namespace XXX;" statements in headers. * static class members should be avoided at all cost. * anything storing atom IDs should be using `tagint` and not `int`. This can be flagged by the compiler only for pointers and only when diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt index 90a91db60f..fa4ef12586 100644 --- a/doc/src/Build_basics.txt +++ b/doc/src/Build_basics.txt @@ -116,6 +116,18 @@ enables OpenMP. For GNU compilers it is -fopenmp. For (recent) Intel compilers it is -qopenmp. If you are using a different compiler, please refer to its documentation. +[OpenMP Compiler compatibility info]: :link(default-none-issues) + +Some compilers do not fully support the 'default(none)' directive +and others (e.g. GCC version 9 and beyond) may implement OpenMP 4.0 +semantics, which are incompatible with the OpenMP 3.1 directives used +in LAMMPS (for maximal compatibility with compiler versions in use). +In those case, all 'default(none)' directives (which aid in detecting +incorrect and unwanted sharing) can be replaced with 'default(shared)' +while dropping all 'shared()' directives. The script +'src/USER-OMP/hack_openmp_for_pgi_gcc9.sh' can be used to automate +this conversion. + :line Choice of compiler and compile/link options :h4,link(compile) diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index 58ae16a372..cbbd9db2f3 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -36,8 +36,8 @@ This is the list of packages that may require additional steps. "OPT"_#opt, "POEMS"_#poems, "PYTHON"_#python, -"REAX"_#reax, "VORONOI"_#voronoi, +"USER-ADIOS"_#user-adios, "USER-ATC"_#user-atc, "USER-AWPMD"_#user-awpmd, "USER-COLVARS"_#user-colvars, @@ -96,6 +96,7 @@ which GPU hardware to build for. GPU_ARCH settings for different GPU hardware is as follows: +sm_12 or sm_13 for GT200 (supported by CUDA 3.2 until CUDA 6.5) sm_20 or sm_21 for Fermi (supported by CUDA 3.2 until CUDA 7.5) sm_30 or sm_35 or sm_37 for Kepler (supported since CUDA 5) sm_50 or sm_52 for Maxwell (supported since CUDA 6) @@ -136,7 +137,7 @@ specified by the "-m" switch. For your convenience, machine makefiles for "mpi" and "serial" are provided, which have the same settings as the corresponding machine makefiles in the main LAMMPS source folder. In addition you can alter 4 important settings in the -Makefile.machine you start from via the corresponding -h, -a, -p, -e +Makefile.machine you start from via the corresponding -c, -a, -p, -e switches (as in the examples above), and also save a copy of the new Makefile if desired: @@ -180,27 +181,19 @@ library with all its models, may take around 30 min to build. Of course you only need to do that once. See the list of KIM model drivers here: -https://openkim.org/kim-items/model-drivers/alphabetical +https://openkim.org/browse/model-drivers/alphabetical See the list of all KIM models here: -https://openkim.org/kim-items/models/by-model-drivers - -See the list of example KIM models included by default here: -https://openkim.org/kim-api on the "What is in the KIM API source -package?" page. +https://openkim.org/browse/models/by-model-drivers [CMake build]: --D DOWNLOAD_KIM=value # download OpenKIM API v1 for build, value = no (default) or yes --D KIM_LIBRARY=path # KIM library file (only needed if a custom location) --D KIM_INCLUDE_DIR=path # KIM include directory (only needed if a custom location) :pre +-D DOWNLOAD_KIM=value # download OpenKIM API v2 for build, value = no (default) or yes :pre If DOWNLOAD_KIM is set, the KIM library will be downloaded and built inside the CMake build directory. If the KIM library is already on -your system (in a location CMake cannot find it), KIM_LIBRARY is the -filename (plus path) of the KIM library file, not the directory the -library file is in. KIM_INCLUDE_DIR is the directory the KIM include -file is in. +your system (in a location CMake cannot find it), set the PKG_CONFIG_PATH +environment variable so that libkim-api-v2 can be found. [Traditional make]: @@ -214,8 +207,8 @@ make lib-kim args="-b " # (re-)install KIM API lib with only example models make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model make lib-kim args="-b -a everything" # install KIM API lib with all models make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver -make lib-kim args="-p /usr/local/kim-api" # use an existing KIM API installation at the provided location -make lib-kim args="-p /usr/local/kim-api -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver :pre +make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location +make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver :pre :line @@ -536,45 +529,6 @@ build fails. :line -REAX package :h4,link(reax) - -NOTE: the use of the REAX package and its "pair_style -reax"_pair_reax.html command is discouraged, as it is no longer -maintained. Please use the USER-REAXC package and its "pair_style -reax/c"_pair_reaxc.html command instead, and possibly its KOKKOS -enabled variant (pair_style reax/c/kk), which has a more robust memory -management. See the "pair_style reax/c"_pair_reaxc.html doc page for -details. - -[CMake build]: - -No additional settings are needed besides "-D PKG_REAX=yes". - -[Traditional make]: - -Before building LAMMPS, you must build the REAX library in lib/reax. -You can do this manually if you prefer; follow the instructions in -lib/reax/README. You can also do it in one step from the lammps/src -dir, using a command like these, which simply invoke the -lib/reax/Install.py script with the specified args: - -make lib-reax # print help message -make lib-reax args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") -make lib-reax args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") -make lib-reax args="-m ifort" # build with Intel ifort compiler :pre - -The build should produce two files: lib/reax/libreax.a and -lib/reax/Makefile.lammps. The latter is copied from an existing -Makefile.lammps.* and has settings needed to link C++ (LAMMPS) with -Fortran (REAX library). Typically the two compilers used for LAMMPS -and the REAX library need to be consistent (e.g. both Intel or both -GNU compilers). If necessary, you can edit/create a new -lib/reax/Makefile.machine file for your system, which should define an -EXTRAMAKE variable to specify a corresponding Makefile.lammps.machine -file. - -:line - VORONOI package :h4,link(voronoi) To build with this package, you must download and build the "Voro++ @@ -615,6 +569,32 @@ the lib/voronoi/Makefile.lammps file. :line +USER-ADIOS package :h4,link(user-adios) + +The USER-ADIOS package requires the "ADIOS I/O library"_https://github.com/ornladios/ADIOS2, +version 2.3.1 or newer. Make sure that you have ADIOS built either with or +without MPI to match if you build LAMMPS with or without MPI. +ADIOS compilation settings for LAMMPS are automatically detected, if the PATH +and LD_LIBRARY_PATH environment variables have been updated for the local ADIOS +installation and the instructions below are followed for the respective build systems. + +[CMake build]: + +-D ADIOS2_DIR=path # path is where ADIOS 2.x is installed +-D PKG_USER-ADIOS=yes :pre + +[Traditional make]: + +Turn on the USER-ADIOS package before building LAMMPS. If the ADIOS 2.x software is installed in PATH, there is nothing else to do: + +make yes-user-adios :pre + +otherwise, set ADIOS2_DIR environment variable when turning on the package: + +ADIOS2_DIR=path make yes-user-adios # path is where ADIOS 2.x is installed :pre + +:line + USER-ATC package :h4,link(user-atc) The USER-ATC package requires the MANYBODY package also be installed. @@ -971,7 +951,9 @@ LINKFLAGS: -fopenmp # for GNU Compilers LINKFLAGS: -qopenmp # for Intel compilers on Linux :pre For other platforms and compilers, please consult the documentation -about OpenMP support for your compiler. +about OpenMP support for your compiler. Please see the note about +how to address compatibility "issues with the 'default(none)' +directive"_Build_basics.html#default-none-issues of some compilers. :line diff --git a/doc/src/Build_link.txt b/doc/src/Build_link.txt index 1a1b387f3f..706c51d6bc 100644 --- a/doc/src/Build_link.txt +++ b/doc/src/Build_link.txt @@ -78,7 +78,7 @@ description of the Python interface to LAMMPS, which wraps the C-style interface. See the sample codes in examples/COUPLE/simple for examples of C++ and -C and Fortran codes that invoke LAMMPS thru its library interface. +C and Fortran codes that invoke LAMMPS through its library interface. Other examples in the COUPLE directory use coupling ideas discussed on the "Howto couple"_Howto_couple.html doc page. diff --git a/doc/src/Build_package.txt b/doc/src/Build_package.txt index 82833b867c..c5eca96edb 100644 --- a/doc/src/Build_package.txt +++ b/doc/src/Build_package.txt @@ -47,8 +47,8 @@ packages: "OPT"_Build_extras.html#opt, "POEMS"_Build_extras.html#poems, "PYTHON"_Build_extras.html#python, -"REAX"_Build_extras.html#reax, "VORONOI"_Build_extras.html#voronoi, +"USER-ADIOS"_Build_extras.html#user-adios, "USER-ATC"_Build_extras.html#user-atc, "USER-AWPMD"_Build_extras.html#user-awpmd, "USER-COLVARS"_Build_extras.html#user-colvars, diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt index f137ccffd9..155b56ace8 100644 --- a/doc/src/Commands_all.txt +++ b/doc/src/Commands_all.txt @@ -48,12 +48,14 @@ An alphabetic list of all general LAMMPS commands. "dimension"_dimension.html, "displace_atoms"_displace_atoms.html, "dump"_dump.html, +"dump adios"_dump_adios.html, "dump image"_dump_image.html, "dump_modify"_dump_modify.html, "dump movie"_dump_image.html, "dump netcdf"_dump_netcdf.html, "dump netcdf/mpiio"_dump_netcdf.html, "dump vtk"_dump_vtk.html, +"dynamical_matrix"_dynamical_matrix.html, "echo"_echo.html, "fix"_fix.html, "fix_modify"_fix_modify.html, diff --git a/doc/src/Commands_bond.txt b/doc/src/Commands_bond.txt index fbf292aab2..3d889ac08e 100644 --- a/doc/src/Commands_bond.txt +++ b/doc/src/Commands_bond.txt @@ -37,6 +37,7 @@ OPT. "harmonic (iko)"_bond_harmonic.html, "harmonic/shift (o)"_bond_harmonic_shift.html, "harmonic/shift/cut (o)"_bond_harmonic_shift_cut.html, +"mm3"_bond_mm3.html, "morse (o)"_bond_morse.html, "nonlinear (o)"_bond_nonlinear.html, "oxdna/fene"_bond_oxdna.html, @@ -60,17 +61,19 @@ OPT. "charmm (iko)"_angle_charmm.html, "class2 (ko)"_angle_class2.html, "class2/p6"_angle_class2.html, -"cosine (o)"_angle_cosine.html, +"cosine (ko)"_angle_cosine.html, "cosine/buck6d"_angle_cosine_buck6d.html, "cosine/delta (o)"_angle_cosine_delta.html, "cosine/periodic (o)"_angle_cosine_periodic.html, "cosine/shift (o)"_angle_cosine_shift.html, "cosine/shift/exp (o)"_angle_cosine_shift_exp.html, "cosine/squared (o)"_angle_cosine_squared.html, +"cross"_angle_cross.html, "dipole (o)"_angle_dipole.html, "fourier (o)"_angle_fourier.html, "fourier/simple (o)"_angle_fourier_simple.html, "harmonic (iko)"_angle_harmonic.html, +"mm3"_angle_mm3.html, "quartic (o)"_angle_quartic.html, "sdk (o)"_angle_sdk.html, "table (o)"_angle_table.html :tb(c=4,ea=c) @@ -120,8 +123,10 @@ OPT. "cossq (o)"_improper_cossq.html, "cvff (io)"_improper_cvff.html, "distance"_improper_distance.html, +"distharm"_improper_distharm.html, "fourier (o)"_improper_fourier.html, "harmonic (iko)"_improper_harmonic.html, "inversion/harmonic"_improper_inversion_harmonic.html, "ring (o)"_improper_ring.html, +"sqdistharm"_improper_sqdistharm.html, "umbrella (o)"_improper_umbrella.html :tb(c=4,ea=c) diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt index fb4515b486..678cc9ba0d 100644 --- a/doc/src/Commands_fix.txt +++ b/doc/src/Commands_fix.txt @@ -169,8 +169,7 @@ OPT. "qmmm"_fix_qmmm.html, "qtb"_fix_qtb.html, "rattle"_fix_shake.html, -"reax/bonds"_fix_reax_bonds.html, -"reax/c/bonds (k)"_fix_reax_bonds.html, +"reax/c/bonds (k)"_fix_reaxc_bonds.html, "reax/c/species (k)"_fix_reaxc_species.html, "recenter"_fix_recenter.html, "restrain"_fix_restrain.html, diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt index bf2b2b4f39..b18d852c09 100644 --- a/doc/src/Commands_pair.txt +++ b/doc/src/Commands_pair.txt @@ -63,13 +63,13 @@ OPT. "comb (o)"_pair_comb.html, "comb3"_pair_comb.html, "coul/cut (gko)"_pair_coul.html, -"coul/cut/soft (o)"_pair_lj_soft.html, +"coul/cut/soft (o)"_pair_fep_soft.html, "coul/debye (gko)"_pair_coul.html, "coul/diel (o)"_pair_coul_diel.html, "coul/dsf (gko)"_pair_coul.html, "coul/long (gko)"_pair_coul.html, "coul/long/cs (g)"_pair_cs.html, -"coul/long/soft (o)"_pair_lj_soft.html, +"coul/long/soft (o)"_pair_fep_soft.html, "coul/msm (o)"_pair_coul.html, "coul/shield"_pair_coul_shield.html, "coul/streitz"_pair_coul.html, @@ -107,38 +107,42 @@ OPT. "kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html, "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, "lcbop"_pair_lcbop.html, +"lebedeva/z"_pair_lebedeva_z.html, "lennard/mdf"_pair_mdf.html, "line/lj"_pair_line_lj.html, "list"_pair_list.html, "lj/charmm/coul/charmm (iko)"_pair_charmm.html, "lj/charmm/coul/charmm/implicit (ko)"_pair_charmm.html, "lj/charmm/coul/long (gikot)"_pair_charmm.html, -"lj/charmm/coul/long/soft (o)"_pair_lj_soft.html, +"lj/charmm/coul/long/soft (o)"_pair_fep_soft.html, "lj/charmm/coul/msm (o)"_pair_charmm.html, "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html, "lj/charmmfsw/coul/long"_pair_charmm.html, "lj/class2 (gko)"_pair_class2.html, "lj/class2/coul/cut (ko)"_pair_class2.html, +"lj/class2/coul/cut/soft"_pair_fep_soft.html, "lj/class2/coul/long (gko)"_pair_class2.html, +"lj/class2/coul/long/soft"_pair_fep_soft.html, +"lj/class2/soft"_pair_fep_soft.html, "lj/cubic (go)"_pair_lj_cubic.html, "lj/cut (gikot)"_pair_lj.html, "lj/cut/coul/cut (gko)"_pair_lj.html, -"lj/cut/coul/cut/soft (o)"_pair_lj_soft.html, +"lj/cut/coul/cut/soft (o)"_pair_fep_soft.html, "lj/cut/coul/debye (gko)"_pair_lj.html, "lj/cut/coul/dsf (gko)"_pair_lj.html, "lj/cut/coul/long (gikot)"_pair_lj.html, "lj/cut/coul/long/cs"_pair_cs.html, -"lj/cut/coul/long/soft (o)"_pair_lj_soft.html, +"lj/cut/coul/long/soft (o)"_pair_fep_soft.html, "lj/cut/coul/msm (go)"_pair_lj.html, "lj/cut/coul/wolf (o)"_pair_lj.html, "lj/cut/dipole/cut (go)"_pair_dipole.html, "lj/cut/dipole/long (g)"_pair_dipole.html, "lj/cut/dipole/sf (go)"_pair_dipole.html, -"lj/cut/soft (o)"_pair_lj_soft.html, +"lj/cut/soft (o)"_pair_fep_soft.html, "lj/cut/thole/long (o)"_pair_thole.html, "lj/cut/tip4p/cut (o)"_pair_lj.html, "lj/cut/tip4p/long (ot)"_pair_lj.html, -"lj/cut/tip4p/long/soft (o)"_pair_lj_soft.html, +"lj/cut/tip4p/long/soft (o)"_pair_fep_soft.html, "lj/expand (gko)"_pair_lj_expand.html, "lj/expand/coul/long (g)"_pair_lj_expand.html, "lj/gromacs (gko)"_pair_gromacs.html, @@ -153,6 +157,7 @@ OPT. "lj/sf/dipole/sf (go)"_pair_dipole.html, "lj/smooth (o)"_pair_lj_smooth.html, "lj/smooth/linear (o)"_pair_lj_smooth_linear.html, +"lj/switch3/coulgauss/long"_pair_lj_switch3_coulgauss.html, "lj96/cut (go)"_pair_lj96.html, "lubricate (o)"_pair_lubricate.html, "lubricate/poly (o)"_pair_lubricate.html, @@ -160,8 +165,7 @@ OPT. "lubricateU/poly"_pair_lubricateU.html, "mdpd"_pair_meso.html, "mdpd/rhosum"_pair_meso.html, -"meam"_pair_meam.html, -"meam/c"_pair_meam.html, +"meam/c"_pair_meamc.html, "meam/spline (o)"_pair_meam_spline.html, "meam/sw/spline"_pair_meam_sw_spline.html, "mgpt"_pair_mgpt.html, @@ -169,7 +173,7 @@ OPT. "momb"_pair_momb.html, "morse (gkot)"_pair_morse.html, "morse/smooth/linear (o)"_pair_morse.html, -"morse/soft"_pair_morse.html, +"morse/soft"_pair_fep_soft.html, "multi/lucy"_pair_multi_lucy.html, "multi/lucy/rx (k)"_pair_multi_lucy_rx.html, "nb3b/harmonic"_pair_nb3b_harmonic.html, @@ -194,7 +198,6 @@ OPT. "polymorphic"_pair_polymorphic.html, "python"_pair_python.html, "quip"_pair_quip.html, -"reax"_pair_reax.html, "reax/c (ko)"_pair_reaxc.html, "rebo (io)"_pair_airebo.html, "resquared (go)"_pair_resquared.html, @@ -230,7 +233,7 @@ OPT. "thole"_pair_thole.html, "tip4p/cut (o)"_pair_coul.html, "tip4p/long (o)"_pair_coul.html, -"tip4p/long/soft (o)"_pair_lj_soft.html, +"tip4p/long/soft (o)"_pair_fep_soft.html, "tri/lj"_pair_tri_lj.html, "ufm (got)"_pair_ufm.html, "vashishta (gko)"_pair_vashishta.html, diff --git a/doc/src/Eqs/angle_cross.jpg b/doc/src/Eqs/angle_cross.jpg new file mode 100644 index 0000000000..b0f3fcf83a Binary files /dev/null and b/doc/src/Eqs/angle_cross.jpg differ diff --git a/doc/src/Eqs/angle_cross.tex b/doc/src/Eqs/angle_cross.tex new file mode 100644 index 0000000000..9d1fdcb7f8 --- /dev/null +++ b/doc/src/Eqs/angle_cross.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} +\thispagestyle{empty} +$$ + E = K_{SS} \left(r_{12}-r_{12,0}\right)\left(r_{32}-r_{32,0}\right) + K_{BS0}\left(r_{12}-r_{12,0}\right)\left(\theta-\theta_0\right) + K_{BS1}\left(r_{32}-r_{32,0}\right)\left(\theta-\theta_0\right) +$$ + +\end{document} diff --git a/doc/src/Eqs/angle_mm3.jpg b/doc/src/Eqs/angle_mm3.jpg new file mode 100644 index 0000000000..5b9f3e34f0 Binary files /dev/null and b/doc/src/Eqs/angle_mm3.jpg differ diff --git a/doc/src/Eqs/angle_mm3.tex b/doc/src/Eqs/angle_mm3.tex new file mode 100644 index 0000000000..e2d96f2d69 --- /dev/null +++ b/doc/src/Eqs/angle_mm3.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} +\thispagestyle{empty} +$$ + E = K (\theta - \theta_0)^2 \left[ 1 - 0.014(\theta - \theta_0) + 5.6(10)^{-5} (\theta - \theta_0)^2 - 7.0(10)^{-7} (\theta - \theta_0)^3 + 9(10)^{-10} (\theta - \theta_0)^4 \right] +$$ + +\end{document} diff --git a/doc/src/Eqs/bond_mm3.jpg b/doc/src/Eqs/bond_mm3.jpg new file mode 100644 index 0000000000..2c17739db5 Binary files /dev/null and b/doc/src/Eqs/bond_mm3.jpg differ diff --git a/doc/src/Eqs/bond_mm3.tex b/doc/src/Eqs/bond_mm3.tex new file mode 100644 index 0000000000..549500ebac --- /dev/null +++ b/doc/src/Eqs/bond_mm3.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} +\thispagestyle{empty} +$$ + E = K (r - r_0)^2 \left[ 1 - 2.55(r-r_0) + (7/12) 2.55^2(r-r_0)^2 \right] +$$ + +\end{document} diff --git a/doc/src/Eqs/improper_distharm.jpg b/doc/src/Eqs/improper_distharm.jpg new file mode 100644 index 0000000000..e55036b5bf Binary files /dev/null and b/doc/src/Eqs/improper_distharm.jpg differ diff --git a/doc/src/Eqs/improper_distharm.tex b/doc/src/Eqs/improper_distharm.tex new file mode 100644 index 0000000000..218de6a0dd --- /dev/null +++ b/doc/src/Eqs/improper_distharm.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} +\thispagestyle{empty} +$$ + E = K (d - d_0)^2 +$$ + +\end{document} diff --git a/doc/src/Eqs/improper_sqdistharm.jpg b/doc/src/Eqs/improper_sqdistharm.jpg new file mode 100644 index 0000000000..b1a84e995e Binary files /dev/null and b/doc/src/Eqs/improper_sqdistharm.jpg differ diff --git a/doc/src/Eqs/improper_sqdistharm.tex b/doc/src/Eqs/improper_sqdistharm.tex new file mode 100644 index 0000000000..1b50a309a0 --- /dev/null +++ b/doc/src/Eqs/improper_sqdistharm.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} +\thispagestyle{empty} +$$ + E = K (d^2 - d_0^2)^2 +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_coulgauss.jpg b/doc/src/Eqs/pair_coulgauss.jpg new file mode 100644 index 0000000000..bf84d90c4a Binary files /dev/null and b/doc/src/Eqs/pair_coulgauss.jpg differ diff --git a/doc/src/Eqs/pair_coulgauss.tex b/doc/src/Eqs/pair_coulgauss.tex new file mode 100644 index 0000000000..216d3b3360 --- /dev/null +++ b/doc/src/Eqs/pair_coulgauss.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + \thispagestyle{empty} +\begin{eqnarray*} + E &=& \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}} +\end{eqnarray*} + +\end{document} diff --git a/doc/src/Eqs/pair_lebedeva.png b/doc/src/Eqs/pair_lebedeva.png new file mode 100644 index 0000000000..af2ac87653 Binary files /dev/null and b/doc/src/Eqs/pair_lebedeva.png differ diff --git a/doc/src/Eqs/pair_lj_switch3.jpg b/doc/src/Eqs/pair_lj_switch3.jpg new file mode 100644 index 0000000000..a1f98ea2c2 Binary files /dev/null and b/doc/src/Eqs/pair_lj_switch3.jpg differ diff --git a/doc/src/Eqs/pair_lj_switch3.tex b/doc/src/Eqs/pair_lj_switch3.tex new file mode 100644 index 0000000000..29161fb2ef --- /dev/null +++ b/doc/src/Eqs/pair_lj_switch3.tex @@ -0,0 +1,11 @@ +\documentclass[12pt]{article} + +\begin{document} + \thispagestyle{empty} + +\begin{eqnarray*} + E = 4\epsilon \left[ \left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^{6} \right] +% \qquad r < r_c \\ +\end{eqnarray*} + +\end{document} diff --git a/doc/src/Eqs/pair_mm3_switch3.jpg b/doc/src/Eqs/pair_mm3_switch3.jpg new file mode 100644 index 0000000000..5d662584a7 Binary files /dev/null and b/doc/src/Eqs/pair_mm3_switch3.jpg differ diff --git a/doc/src/Eqs/pair_mm3_switch3.tex b/doc/src/Eqs/pair_mm3_switch3.tex new file mode 100644 index 0000000000..a80278cce2 --- /dev/null +++ b/doc/src/Eqs/pair_mm3_switch3.tex @@ -0,0 +1,11 @@ +\documentclass[12pt]{article} + +\begin{document} + \thispagestyle{empty} +\begin{eqnarray*} + E &=& \epsilon_{ij} \left[ -2.25 \left(\frac{r_{v,ij}}{r_{ij}}\right)^6 + 1.84(10)^5 \exp\left[-12.0 r_{ij}/r_{v,ij}\right] \right] S_3(r_{ij}) \\ + r_{v,ij} &=& r_{v,i} + r_{v,j} \\ + \epsilon_{ij} &=& \sqrt{\epsilon_i \epsilon_j} +\end{eqnarray*} + +\end{document} diff --git a/doc/src/Eqs/pair_switch3.jpg b/doc/src/Eqs/pair_switch3.jpg new file mode 100644 index 0000000000..e6327ee5ff Binary files /dev/null and b/doc/src/Eqs/pair_switch3.jpg differ diff --git a/doc/src/Eqs/pair_switch3.tex b/doc/src/Eqs/pair_switch3.tex new file mode 100644 index 0000000000..7ae67a5e65 --- /dev/null +++ b/doc/src/Eqs/pair_switch3.tex @@ -0,0 +1,14 @@ +\documentclass[12pt]{article} + +\begin{document} +\thispagestyle{empty} + +\begin{eqnarray*} + S_3(r) = \left\lbrace \begin{array}{ll} + 1 & \quad\mathrm{if}\quad r < r_\mathrm{c} - w \\ + 3x^2 - 2x^3 & \quad\mathrm{if}\quad r < r_\mathrm{c} \quad\mathrm{with\quad} x=\frac{r_\mathrm{c} - r}{w} \\ + 0 & \quad\mathrm{if}\quad r >= r_\mathrm{c} + \end{array} \right. +\end{eqnarray*} + +\end{document} diff --git a/doc/src/Errors_common.txt b/doc/src/Errors_common.txt index 651040ebc9..da90aad64b 100644 --- a/doc/src/Errors_common.txt +++ b/doc/src/Errors_common.txt @@ -74,7 +74,7 @@ is an integer or floating-point number, respectively, and reject the input with an error message (for instance, when an integer is required, but a floating-point number 1.0 is provided): -ERROR: Expected integer parameter in input script or data file :pre +ERROR: Expected integer parameter instead of '1.0' in input script or data file :pre Some commands allow for using variable references in place of numeric constants so that the value can be evaluated and may change over the @@ -85,6 +85,9 @@ reading the input and before parsing commands, NOTE: Using a variable reference (i.e. {v_name}) is only allowed if the documentation of the corresponding command explicitly says it is. +Otherwise, you will receive an error message of this kind: + +ERROR: Expected floating point parameter instead of 'v_name' in input script or data file :pre Generally, LAMMPS will print a message to the screen and logfile and exit gracefully when it encounters a fatal error. Sometimes it will diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt index d9a9f15ba0..fb5003e602 100644 --- a/doc/src/Errors_messages.txt +++ b/doc/src/Errors_messages.txt @@ -6917,7 +6917,7 @@ types. :dd {Invalid use of library file() function} :dt -This function is called thru the library interface. This +This function is called through the library interface. This error should not occur. Contact the developers if it does. :dd {Invalid value in set command} :dt @@ -6988,12 +6988,6 @@ The atom style defined does not have this attribute. :dd The atom style defined does not have these attributes. :dd -{KIM neighbor iterator exceeded range} :dt - -This should not happen. It likely indicates a bug -in the KIM implementation of the interatomic potential -where it is requesting neighbors incorrectly. :dd - {KOKKOS package does not yet support comm_style tiled} :dt Self-explanatory. :dd @@ -10185,10 +10179,6 @@ valid. :dd Self-explanatory. :dd -{Unrecognized virial argument in pair_style command} :dt - -Only two options are supported: LAMMPSvirial and KIMvirial :dd - {Unsupported mixing rule in kspace_style ewald/disp} :dt Only geometric mixing is supported. :dd diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt index 079688c639..47dd597af8 100644 --- a/doc/src/Errors_warnings.txt +++ b/doc/src/Errors_warnings.txt @@ -178,12 +178,6 @@ When using fixes like box/relax, the potential energy used by the minimizer is augmented by an additional energy provided by the fix. Thus the printed converged energy may be different from the total potential energy. :dd -{Energy tally does not account for 'zero yes'} :dt - -The energy removed by using the 'zero yes' flag is not accounted -for in the energy tally and thus energy conservation cannot be -monitored in this case. :dd - {Estimated error in splitting of dispersion coeffs is %g} :dt Error is greater than 0.0001 percent. :dd diff --git a/doc/src/Howto_bash.txt b/doc/src/Howto_bash.txt old mode 100755 new mode 100644 diff --git a/doc/src/Howto_client_server.txt b/doc/src/Howto_client_server.txt index 61d99f7572..96939809dc 100644 --- a/doc/src/Howto_client_server.txt +++ b/doc/src/Howto_client_server.txt @@ -82,7 +82,7 @@ Monte Carlo client code as the driver. The lammps_vasp dir shows how to couple LAMMPS as a client code running MD timestepping to VASP acting as a server providing quantum -DFT forces, thru a Python wrapper script on VASP. +DFT forces, through a Python wrapper script on VASP. Here is how to launch a client and server code together for any of the 4 modes of message exchange that the "message"_message.html command diff --git a/doc/src/Howto_couple.txt b/doc/src/Howto_couple.txt index 0214db1ece..6fa740d529 100644 --- a/doc/src/Howto_couple.txt +++ b/doc/src/Howto_couple.txt @@ -50,7 +50,7 @@ In this scenario, the other code can be called as a library, as in (1), or it could be a stand-alone code, invoked by a system() call made by the command (assuming your parallel machine allows one or more processors to start up another program). In the latter case the -stand-alone code could communicate with LAMMPS thru files that the +stand-alone code could communicate with LAMMPS through files that the command writes and reads. See the "Modify command"_Modify_command.html doc page for info on how diff --git a/doc/src/Howto_library.txt b/doc/src/Howto_library.txt index 796c5b2e2d..40a8bf0a70 100644 --- a/doc/src/Howto_library.txt +++ b/doc/src/Howto_library.txt @@ -87,7 +87,7 @@ commands to LAMMPS to execute, the same as if they were coming from an input script. Via these functions, the calling code can read or generate a series of -LAMMPS commands one or multiple at a time and pass it thru the library +LAMMPS commands one or multiple at a time and pass it through the library interface to setup a problem and then run it in stages. The caller can interleave the command function calls with operations it performs, calls to extract information from or set information within LAMMPS, or diff --git a/doc/src/Install_git.txt b/doc/src/Install_git.txt index 80ec3e3478..bae5bef94f 100644 --- a/doc/src/Install_git.txt +++ b/doc/src/Install_git.txt @@ -48,15 +48,8 @@ your machine and "unstable" is one of the 3 branches listed above. between them at any time using "git checkout ".) Once the command completes, your directory will contain the same files -as if you unpacked a current LAMMPS tarball, with two exceptions: - -1) No LAMMPS packages are initially installed in the src dir (a few -packages are installed by default in the tarball src dir). You can -install whichever packages you wish before building LAMMPS; type "make -package" from the src dir to see the options, and the -"Packages"_Packages.html doc page for a discussion of packages. - -2) The HTML documentation files are not included. They can be fetched +as if you unpacked a current LAMMPS tarball, with the exception, that +the HTML documentation files are not included. They can be fetched from the LAMMPS website by typing "make fetch" in the doc directory. Or they can be generated from the content provided in doc/src by typing "make html" from the the doc directory. diff --git a/doc/src/Install_linux.txt b/doc/src/Install_linux.txt index f1da9de66e..ec063e7a95 100644 --- a/doc/src/Install_linux.txt +++ b/doc/src/Install_linux.txt @@ -15,7 +15,7 @@ Binaries are available for different versions of Linux: "Pre-built Fedora Linux executables"_#fedora "Pre-built EPEL Linux executables (RHEL, CentOS)"_#epel "Pre-built OpenSuse Linux executables"_#opensuse -"Pre-built Gentoo Linux executable"_#gentoo :all(b) +"Gentoo Linux executable"_#gentoo :all(b) :line @@ -87,11 +87,11 @@ linking to the C library interface (lammps-devel, lammps-mpich-devel, lammps-openmpi-devel), the header for compiling programs using the C library interface (lammps-headers), and the LAMMPS python module for Python 3. All packages can be installed at the same -time and the name of the LAMMPS executable is {lmp} in all 3 cases. -By default, {lmp} will refer to the serial executable, unless -one of the MPI environment modules is loaded +time and the name of the LAMMPS executable is {lmp} and {lmp_openmpi} +or {lmp_mpich} respectively. By default, {lmp} will refer to the +serial executable, unless one of the MPI environment modules is loaded ("module load mpi/mpich-x86_64" or "module load mpi/openmpi-x86_64"). -Then the corresponding parallel LAMMPS executable is used. +Then the corresponding parallel LAMMPS executable can be used. The same mechanism applies when loading the LAMMPS python module. To install LAMMPS with OpenMPI and run an input in.lj with 2 CPUs do: @@ -150,7 +150,7 @@ Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse. :line -Pre-built Gentoo Linux executable :h4,link(gentoo) +Gentoo Linux executable :h4,link(gentoo) LAMMPS is part of Gentoo's main package tree and can be installed by typing: diff --git a/doc/src/Install_svn.txt b/doc/src/Install_svn.txt index 7a0211ab65..84a46865f3 100644 --- a/doc/src/Install_svn.txt +++ b/doc/src/Install_svn.txt @@ -36,15 +36,8 @@ where "mylammps" is the name of the directory you wish to create on your machine. Once the command completes, your directory will contain the same files -as if you unpacked a current LAMMPS tarball, with two exceptions: - -1) No LAMMPS packages are initially installed in the src dir (a few -packages are installed by default in the tarball src dir). You can -install whichever packages you wish before building LAMMPS; type "make -package" from the src dir to see the options, and the -"Packages"_Packages.html doc page for a discussion of packages. - -2) The HTML documentation files are not included. They can be fetched +as if you unpacked a current LAMMPS tarball, with the exception, that +the HTML documentation files are not included. They can be fetched from the LAMMPS website by typing "make fetch" in the doc directory. Or they can be generated from the content provided in doc/src by typing "make html" from the the doc directory. diff --git a/doc/src/Install_windows.txt b/doc/src/Install_windows.txt index df87754c5f..7d5aab34f5 100644 --- a/doc/src/Install_windows.txt +++ b/doc/src/Install_windows.txt @@ -12,7 +12,7 @@ Download an executable for Windows :h3 Pre-compiled Windows installers which install LAMMPS executables on a Windows system can be downloaded from this site: -"http://rpm.lammps.org/windows.html"_http://rpm.lammps.org/windows.html +"http://packages.lammps.org/windows.html"_http://packages.lammps.org/windows.html Note that each installer package has a date in its name, which corresponds to the LAMMPS version of the same date. Installers for @@ -23,8 +23,8 @@ install the Windows MPI package (MPICH2 from Argonne National Labs), needed to run in parallel. The LAMMPS binaries contain all optional packages included in the -source distribution except: KIM, REAX, KOKKOS, USER-INTEL, -and USER-QMMM. The serial version also does not include the MPIIO and +source distribution except: KIM, KOKKOS, USER-INTEL, and USER-QMMM. +The serial version also does not include the MPIIO and USER-LB packages. GPU support is provided for OpenCL. The installer site also has instructions on how to run LAMMPS under @@ -42,7 +42,7 @@ environment manipulations. Note that to update to a newer version of LAMMPS, you should typically uninstall the version you currently have, download a new installer, -and go thru the install procedure described above. I.e. the same +and go through the install procedure described above. I.e. the same procedure for installing/updating most Windows programs. You can install multiple versions of LAMMPS (in different directories), but only the executable for the last-installed package will be found diff --git a/doc/src/Intro_features.txt b/doc/src/Intro_features.txt index 66874e79e0..629e8210b7 100644 --- a/doc/src/Intro_features.txt +++ b/doc/src/Intro_features.txt @@ -40,7 +40,7 @@ General features :h4,link(general) syntax for defining and using variables and formulas syntax for looping over runs and breaking out of loops run one or multiple simulations simultaneously (in parallel) from one script - build as library, invoke LAMMPS thru library interface or provided Python wrapper + build as library, invoke LAMMPS through library interface or provided Python wrapper couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both :ul Particle and model types :h4,link(particle) diff --git a/doc/src/Intro_nonfeatures.txt b/doc/src/Intro_nonfeatures.txt index 5d4b556e7c..22e827bb2d 100644 --- a/doc/src/Intro_nonfeatures.txt +++ b/doc/src/Intro_nonfeatures.txt @@ -15,8 +15,8 @@ functionality for setting up simulations and analyzing their output. Specifically, LAMMPS was not conceived and designed for: -being run thru a GUI -build molecular systems, or building molecular topologies +being run through a GUI +building molecular systems, or building molecular topologies assign force-field coefficients automagically perform sophisticated analysis of your MD simulation visualize your MD simulation interactively @@ -24,18 +24,18 @@ plot your output data :ul Although over the years these limitations have been somewhat reduced through features added to LAMMPS or external tools -that either interface with LAMMPS or extend LAMMPS. +that either closely interface with LAMMPS or extend LAMMPS. Here are suggestions on how to perform these tasks: -GUI: LAMMPS can be built as a library and a Python wrapper that wraps +[GUI:] LAMMPS can be built as a library and a Python wrapper that wraps the library interface is provided. Thus, GUI interfaces can be written in Python (or C or C++ if desired) that run LAMMPS and visualize or plot its output. Examples of this are provided in the python directory and described on the "Python"_Python_head.html doc -page. Also, there are several external wrappers or GUI front ends.:ulb,l +page. Also, there are several external wrappers or GUI front ends. :ulb,l -Builder: Several pre-processing tools are packaged with LAMMPS. Some +[Builder:] Several pre-processing tools are packaged with LAMMPS. Some of them convert input files in formats produced by other MD codes such as CHARMM, AMBER, or Insight into LAMMPS input formats. Some of them are simple programs that will build simple molecular systems, such as @@ -45,15 +45,20 @@ the "Tools"_Tools.html doc page for details on tools packaged with LAMMPS. The "Pre/post processing page"_http:/lammps.sandia.gov/prepost.html of the LAMMPS website describes a variety of 3rd party tools for this task. Furthermore, -some LAMMPS internal commands to reconstruct topology, as well as -the option to insert molecule templates instead of atoms.:l +some LAMMPS internal commands allow to reconstruct, or selectively add +topology information, as well as provide the option to insert molecule +templates instead of atoms for building bulk molecular systems. :l -Force-field assignment: The conversion tools described in the previous +[Force-field assignment:] The conversion tools described in the previous bullet for CHARMM, AMBER, and Insight will also assign force field coefficients in the LAMMPS format, assuming you provide CHARMM, AMBER, -or BIOVIA (formerly Accelrys) force field files. :l +or BIOVIA (formerly Accelrys) force field files. The tools +"ParmEd"_https://parmed.github.io/ParmEd/html/index.html and +"InterMol"_https://github.com/shirtsgroup/InterMol are particularly +powerful and flexible in converting force field and topology data +between various MD simulation programs. :l -Simulation analysis: If you want to perform analysis on-the-fly as +[Simulation analysis:] If you want to perform analysis on-the-fly as your simulation runs, see the "compute"_compute.html and "fix"_fix.html doc pages, which list commands that can be used in a LAMMPS input script. Also see the "Modify"_Modify.html doc page for @@ -71,22 +76,22 @@ tools/python directory can extract and massage data in dump files to make it easier to import into other programs. See the "Tools"_Tools.html doc page for details on these various options. :l -Visualization: LAMMPS can produce JPG or PNG snapshot images +[Visualization:] LAMMPS can produce NETPBM, JPG or PNG snapshot images on-the-fly via its "dump image"_dump_image.html command and pass -them to an external program FFmpeg to generate movies from them. For -high-quality, interactive visualization there are many excellent and -free tools available. See the "Other Codes +them to an external program, "FFmpeg"_https://www.ffmpeg.org to generate +movies from them. For high-quality, interactive visualization there are +many excellent and free tools available. See the "Other Codes page"_http://lammps.sandia.gov/viz.html page of the LAMMPS website for visualization packages that can use LAMMPS output data. :l -Plotting: See the next bullet about Pizza.py as well as the +[Plotting:] See the next bullet about Pizza.py as well as the "Python"_Python_head.html doc page for examples of plotting LAMMPS output. Scripts provided with the {python} tool in the tools directory will extract and massage data in log and dump files to make it easier to analyze and plot. See the "Tools"_Tools.html doc page for more discussion of the various tools. :l -Pizza.py: Our group has also written a separate toolkit called +[Pizza.py:] Our group has also written a separate toolkit called "Pizza.py"_http://pizza.sandia.gov which can do certain kinds of setup, analysis, plotting, and visualization (via OpenGL) for LAMMPS simulations. It thus provides some functionality for several of the diff --git a/doc/src/JPG/coul_soft.jpg b/doc/src/JPG/coul_soft.jpg index d2cc4c0c9a..618d23b306 100644 Binary files a/doc/src/JPG/coul_soft.jpg and b/doc/src/JPG/coul_soft.jpg differ diff --git a/doc/src/JPG/lj_soft.jpg b/doc/src/JPG/lj_soft.jpg index 47c6a04b91..98404f857d 100644 Binary files a/doc/src/JPG/lj_soft.jpg and b/doc/src/JPG/lj_soft.jpg differ diff --git a/doc/src/JPG/uef_frames.jpg b/doc/src/JPG/uef_frames.jpg index 3b3bfc3a24..933c3e2925 100644 Binary files a/doc/src/JPG/uef_frames.jpg and b/doc/src/JPG/uef_frames.jpg differ diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index bbbc11a1ba..af0a2681ab 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -12 Dec 2018 version :c,h2 +28 Feb 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html @@ -37,27 +37,21 @@ LAMMPS is an open-source code, distributed freely under the terms of the GNU Public License (GPL). The "LAMMPS website"_lws has a variety of information about the code. -It includes links to an on-line version of this manual, a "mail +It includes links to an on-line version of this manual, a "mailing list"_http://lammps.sandia.gov/mail.html where users can post -questions, and a "GitHub site"https://github.com/lammps/lammps where +questions, and a "GitHub site"_https://github.com/lammps/lammps where all LAMMPS development is coordinated. :line -"PDF file"_Manual.pdf of the entire manual, generated by -"htmldoc"_http://freecode.com/projects/htmldoc - The content for this manual is part of the LAMMPS distribution. You can build a local copy of the Manual as HTML pages or a PDF file, by following the steps on the "Manual build"_Manual_build.html doc page. - There is also a "Developer.pdf"_Developer.pdf document which gives a brief description of the basic code structure of LAMMPS. :line -This manual is organized into the following sections. - Once you are familiar with LAMMPS, you may want to bookmark "this page"_Commands.html since it gives quick access to a doc page for every LAMMPS command. diff --git a/doc/src/Manual_build.txt b/doc/src/Manual_build.txt index 42c77c4500..e9df0d2cfc 100644 --- a/doc/src/Manual_build.txt +++ b/doc/src/Manual_build.txt @@ -65,6 +65,8 @@ make epub # generate LAMMPS.epub in ePUB format using Sphinx make mobi # generate LAMMPS.mobi in MOBI format using ebook-convert make clean # remove intermediate RST files created by HTML build make clean-all # remove entire build folder and any cached data :pre +make anchor_check # check for duplicate anchor labels +make spelling # spell-check the manual :line @@ -106,7 +108,14 @@ This will install virtualenv from the Python Package Index. Installing prerequisites for PDF build -[TBA] +Building the PDF manual requires a working C++ compiler (to +compile the txt2html tool and a working installation of +"HTMLDOC"_https://www.msweet.org/htmldoc/ +HTMLDOC has its own list of prerequisites, but in most cases +you can install a binary package of it either through your +Linux package manager or MacOS (dmg) and Windows installer +(msi) packages from its +"GitHub releases page at"_https://github.com/michaelrsweet/htmldoc/releases :line diff --git a/doc/src/Modify_contribute.txt b/doc/src/Modify_contribute.txt index 61b1405106..31d459de1a 100644 --- a/doc/src/Modify_contribute.txt +++ b/doc/src/Modify_contribute.txt @@ -108,9 +108,13 @@ your contribution(s) to be added to main LAMMPS code or one of its standard packages, it needs to be written in a style compatible with other LAMMPS source files. This means: 2-character indentation per level, [no tabs], no lines over 80 characters. I/O is done via -the C-style stdio library, class header files should not import any -system headers outside , STL containers should be avoided -in headers, and forward declarations used where possible or needed. +the C-style stdio library (mixing of stdio and iostreams is generally +discouraged), class header files should not import any system headers +outside of , STL containers should be avoided in headers, +system header from the C library should use the C++-style names +(, , or ) instead of the C-style names +, , or ), and forward declarations +used where possible or needed to avoid including headers. All added code should be placed into the LAMMPS_NS namespace or a sub-namespace; global or static variables should be avoided, as they conflict with the modular nature of LAMMPS and the C++ class structure. diff --git a/doc/src/PDF/SPH_LAMMPS_userguide.pdf b/doc/src/PDF/SPH_LAMMPS_userguide.pdf old mode 100755 new mode 100644 diff --git a/doc/src/PDF/USER-CGDNA.pdf b/doc/src/PDF/USER-CGDNA.pdf index 843bba00d5..7fcf366015 100644 Binary files a/doc/src/PDF/USER-CGDNA.pdf and b/doc/src/PDF/USER-CGDNA.pdf differ diff --git a/doc/src/PDF/kspace.pdf b/doc/src/PDF/kspace.pdf old mode 100755 new mode 100644 diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 364ff3fe30..3a362a23d0 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -45,7 +45,6 @@ as contained in the file name. "LATTE"_#PKG-LATTE, "MANYBODY"_#PKG-MANYBODY, "MC"_#PKG-MC, -"MEAM"_#PKG-MEAM, "MESSAGE"_#PKG-MESSAGE, "MISC"_#PKG-MISC, "MOLECULE"_#PKG-MOLECULE, @@ -56,7 +55,6 @@ as contained in the file name. "POEMS"_#PKG-POEMS, "PYTHON"_#PKG-PYTHON, "QEQ"_#PKG-QEQ, -"REAX"_#PKG-REAX, "REPLICA"_#PKG-REPLICA2, "RIGID"_#PKG-RIGID, "SHOCK"_#PKG-SHOCK, @@ -65,6 +63,7 @@ as contained in the file name. "SRD"_#PKG-SRD, "VORONOI"_#PKG-VORONOI :tb(c=6,ea=c) +"USER-ADIOS"_#PKG-USER-ADIOS, "USER-ATC"_#PKG-USER-ATC, "USER-AWPMD"_#PKG-USER-AWPMD, "USER-BOCS"_#PKG-USER-BOCS, @@ -102,7 +101,8 @@ as contained in the file name. "USER-SPH"_#PKG-USER-SPH, "USER-TALLY"_#PKG-USER-TALLY, "USER-UEF"_#PKG-USER-UEF, -"USER-VTK"_#PKG-USER-VTK :tb(c=6,ea=c) +"USER-VTK"_#PKG-USER-VTK, +"USER-YAFF"_#PKG-USER-YAFF, :tb(c=6,ea=c) :line @@ -347,12 +347,11 @@ system. Information about the KIM project can be found at its website: https://openkim.org. The KIM project is led by Ellad Tadmor and Ryan -Elliott (U Minnesota) and James Sethna (Cornell U). +Elliott (U Minnesota). [Authors:] Ryan Elliott (U Minnesota) is the main developer for the KIM API which the "pair_style kim"_pair_kim.html command uses. He -developed the pair style in collaboration with Valeriu Smirichinski (U -Minnesota). +developed the pair style. [Install:] @@ -533,37 +532,6 @@ http://lammps.sandia.gov/movies.html#gcmc :ul :line -MEAM package :link(PKG-MEAM),h4 - -[Contents:] - -A pair style for the modified embedded atom (MEAM) potential. - -Please note that the use of the MEAM package is discouraged as -it has been superseded by the "USER-MEAMC"_#PKG-USER-MEAMC package, -which is a direct translation of the MEAM package to C++. -USER-MEAMC contains additional optimizations making it run faster -than MEAM on most machines, while providing the identical features -and user interface. - -[Author:] Greg Wagner (Northwestern U) while at Sandia. - -[Install:] - -This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build -extras"_Build_extras.html doc page. - -[Supporting info:] - -src/MEAM: filenames -> commands -src/meam/README -lib/meam/README -"pair_style meam"_pair_meam.html -examples/meam :ul - -:line - MESSAGE package :link(PKG-MESSAGE),h4 [Contents:] @@ -834,38 +802,6 @@ examples/streitz :ul :line -REAX package :link(PKG-REAX),h4 - -[Contents:] - -NOTE: the use of the REAX package is discouraged, as it is no longer -maintained. Please use the "USER-REAXC"_#PKG-USER-REAXC package instead, -and possibly the KOKKOS enabled variant of that, which has a more robust -memory management. - -A pair style which wraps a Fortran library which implements the ReaxFF -potential, which is a universal reactive force field. Also included is -a "fix reax/bonds"_fix_reax_bonds.html command for monitoring molecules -as bonds are created and destroyed. - -[Author:] Aidan Thompson (Sandia). - -[Install:] - -This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build -extras"_Build_extras.html doc page. - -[Supporting info:] - -src/REAX: filenames -> commands -lib/reax/README -"pair_style reax"_pair_reax.html -"fix reax/bonds"_fix_reax_bonds.html -examples/reax :ul - -:line - REPLICA package :link(PKG-REPLICA2),h4 [Contents:] @@ -1039,6 +975,31 @@ examples/voronoi :ul :line +USER-ADIOS package :link(PKG-USER-ADIOS),h4 + +[Contents:] + +ADIOS is a high-performance I/O library. This package implements the +dump "atom/adios" and dump "custom/adios" commands to write data using +the ADIOS library. + +[Authors:] Norbert Podhorszki (ORNL) from the ADIOS developer team. + +[Install:] + +This package has "specific installation +instructions"_Build_extras.html#user-adios on the "Build +extras"_Build_extras.html doc page. + +[Supporting info:] + +src/USER-ADIOS: filenames -> commands +src/USER-ADIOS/README +examples/USER/adios +https://github.com/ornladios/ADIOS2 :ul + +:line + USER-ATC package :link(PKG-USER-ATC),h4 [Contents:] @@ -1370,7 +1331,7 @@ src/USER-FEP: filenames -> commands src/USER-FEP/README "fix adapt/fep"_fix_adapt_fep.html "compute fep"_compute_fep.html -"pair_style */soft"_pair_lj_soft.html +"pair_style */soft"_pair_fep_soft.html examples/USER/fep tools/fep/README tools/fep :ul @@ -1552,10 +1513,9 @@ USER-MEAMC package :link(PKG-USER-MEAMC),h4 [Contents:] A pair style for the modified embedded atom (MEAM) potential -translated from the Fortran version in the "MEAM"_#PKG-MEAM package -to plain C++. In contrast to the MEAM package, no library -needs to be compiled and the pair style can be instantiated -multiple times. +translated from the Fortran version in the (obsolete) "MEAM" package +to plain C++. The USER-MEAMC fully replaces the MEAM package, which +has been removed from LAMMPS after the 12 December 2018 version. [Author:] Sebastian Huetter, (Otto-von-Guericke University Magdeburg) based on the Fortran version of Greg Wagner (Northwestern U) while at @@ -1565,8 +1525,8 @@ Sandia. src/USER-MEAMC: filenames -> commands src/USER-MEAMC/README -"pair_style meam/c"_pair_meam.html -examples/meam :ul +"pair_style meam/c"_pair_meamc.html +examples/meamc :ul :line @@ -1765,14 +1725,19 @@ USER-PHONON package :link(PKG-USER-PHONON),h4 A "fix phonon"_fix_phonon.html command that calculates dynamical matrices, which can then be used to compute phonon dispersion relations, directly from molecular dynamics simulations. +And a "dynamical_matrix" command to compute the dynamical matrix +from finite differences. + +[Authors:] Ling-Ti Kong (Shanghai Jiao Tong University) for "fix phonon" +and Charlie Sievers (UC Davis) for "dynamical_matrix" -[Author:] Ling-Ti Kong (Shanghai Jiao Tong University). [Supporting info:] src/USER-PHONON: filenames -> commands src/USER-PHONON/README "fix phonon"_fix_phonon.html +"dynamical_matrix"_dynamical_matrix.html examples/USER/phonon :ul :line @@ -1894,9 +1859,8 @@ USER-REAXC package :link(PKG-USER-REAXC),h4 [Contents:] -A pair style which implements the ReaxFF potential in C/C++ (in -contrast to the "REAX package"_#PKG-REAX and its Fortran library). ReaxFF -is universal reactive force field. See the src/USER-REAXC/README file +A pair style which implements the ReaxFF potential in C/C++. ReaxFF +is a universal reactive force field. See the src/USER-REAXC/README file for more info on differences between the two packages. Also two fixes for monitoring molecules as bonds are created and destroyed. @@ -1907,7 +1871,7 @@ for monitoring molecules as bonds are created and destroyed. src/USER-REAXC: filenames -> commands src/USER-REAXC/README "pair_style reax/c"_pair_reaxc.html -"fix reax/c/bonds"_fix_reax_bonds.html +"fix reax/c/bonds"_fix_reaxc_bonds.html "fix reax/c/species"_fix_reaxc_species.html examples/reax :ul @@ -2134,3 +2098,37 @@ lib/vtk/README "dump vtk"_dump_vtk.html :ul +:line + +USER-YAFF package :link(PKG-USER-YAFF),h4 + +[Contents:] + +Some potentials that are also implemented in the Yet Another Force Field ("YAFF"_yaff) code. +The expressions and their use are discussed in the following papers + +Vanduyfhuys et al., J. Comput. Chem., 36 (13), 1015-1027 (2015) "link"_vanduyfhuys2015 +Vanduyfhuys et al., J. Comput. Chem., 39 (16), 999-1011 (2018) "link"_vanduyfhuys2018 :ul + +which discuss the "QuickFF"_quickff methodology. + + +:link(vanduyfhuys2015,http://dx.doi.org/10.1002/jcc.23877) +:link(vanduyfhuys2018,http://dx.doi.org/10.1002/jcc.25173) +:link(quickff,http://molmod.github.io/QuickFF) +:link(yaff,https://github.com/molmod/yaff) + + +[Author:] Steven Vandenbrande. + +[Supporting info:] + +src/USER-YAFF/README +"angle_style cross"_angle_cross.html +"angle_style mm3"_angle_mm3.html +"bond_style mm3"_bond_mm3.html +"improper_style distharm"_improper_distharm.html +"improper_style sqdistharm"_improper_sqdistharm.html +"pair_style mm3/switch3/coulgauss/long"_pair_mm3_switch3_coulgauss.html +"pair_style lj/switch3/coulgauss/long"_pair_lj_switch3_coulgauss.html +examples/USER/yaff :ul diff --git a/doc/src/Packages_standard.txt b/doc/src/Packages_standard.txt index 583ecf39fe..7fb1d99174 100644 --- a/doc/src/Packages_standard.txt +++ b/doc/src/Packages_standard.txt @@ -46,7 +46,6 @@ Package, Description, Doc page, Example, Library "LATTE"_Packages_details.html#PKG-LATTE, quantum DFTB forces via LATTE, "fix latte"_fix_latte.html, latte, ext "MANYBODY"_Packages_details.html#PKG-MANYBODY, many-body potentials, "pair_style tersoff"_pair_tersoff.html, shear, no "MC"_Packages_details.html#PKG-MC, Monte Carlo options, "fix gcmc"_fix_gcmc.html, n/a, no -"MEAM"_Packages_details.html#PKG-MEAM, modified EAM potential, "pair_style meam"_pair_meam.html, meam, int "MESSAGE"_Packages_details.html#PKG-MESSAGE, client/server messaging, "message"_message.html, message, int "MISC"_Packages_details.html#PKG-MISC, miscellaneous single-file commands, n/a, no, no "MOLECULE"_Packages_details.html#PKG-MOLECULE, molecular system force fields, "Howto bioFF"_Howto_bioFF.html, peptide, no @@ -57,7 +56,6 @@ Package, Description, Doc page, Example, Library "POEMS"_Packages_details.html#PKG-POEMS, coupled rigid body motion, "fix poems"_fix_poems.html, rigid, int "PYTHON"_Packages_details.html#PKG-PYTHON, embed Python code in an input script, "python"_python.html, python, sys "QEQ"_Packages_details.html#PKG-QEQ, QEq charge equilibration, "fix qeq"_fix_qeq.html, qeq, no -"REAX"_Packages_details.html#PKG-REAX, ReaxFF potential (Fortran), "pair_style reax"_pair_reax.html, reax, int "REPLICA"_Packages_details.html#PKG-REPLICA2, multi-replica methods, "Howto replica"_Howto_replica.html, tad, no "RIGID"_Packages_details.html#PKG-RIGID, rigid bodies and constraints, "fix rigid"_fix_rigid.html, rigid, no "SHOCK"_Packages_details.html#PKG-SHOCK, shock loading methods, "fix msst"_fix_msst.html, n/a, no diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt index 077a7ce69d..4210f617ef 100644 --- a/doc/src/Packages_user.txt +++ b/doc/src/Packages_user.txt @@ -38,6 +38,7 @@ int = internal library: provided with LAMMPS, but you may need to build it ext = external library: you will need to download and install it on your machine :ul Package, Description, Doc page, Example, Library +"USER-ADIOS"_Packages_details.html#PKG-USER-ADIOS, dump output via ADIOS, "dump adios"_dump_adios.html, USER/adios, ext "USER-ATC"_Packages_details.html#PKG-USER-ATC, Atom-to-Continuum coupling, "fix atc"_fix_atc.html, USER/atc, int "USER-AWPMD"_Packages_details.html#PKG-USER-AWPMD, wave packet MD, "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, int "USER-BOCS"_Packages_details.html#PKG-USER-BOCS, BOCS bottom up coarse graining, "fix bocs"_fix_bocs.html, USER/bocs, no @@ -53,7 +54,7 @@ Package, Description, Doc page, Example, Library "USER-INTEL"_Packages_details.html#PKG-USER-INTEL, optimized Intel CPU and KNL styles,"Speed intel"_Speed_intel.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, no "USER-LB"_Packages_details.html#PKG-USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, no "USER-MANIFOLD"_Packages_details.html#PKG-USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, no -"USER-MEAMC"_Packages_details.html#PKG-USER-MEAMC, modified EAM potential (C++), "pair_style meam/c"_pair_meam.html, meam, no +"USER-MEAMC"_Packages_details.html#PKG-USER-MEAMC, modified EAM potential (C++), "pair_style meam/c"_pair_meamc.html, meamc, no "USER-MESO"_Packages_details.html#PKG-USER-MESO, mesoscale DPD models, "pair_style edpd"_pair_meso.html, USER/meso, no "USER-MGPT"_Packages_details.html#PKG-USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, no "USER-MISC"_Packages_details.html#PKG-USER-MISC, single-file contributions, USER-MISC/README, USER/misc, no @@ -75,7 +76,8 @@ Package, Description, Doc page, Example, Library "USER-SPH"_Packages_details.html#PKG-USER-SPH, smoothed particle hydrodynamics,"SPH User Guide"_PDF/SPH_LAMMPS_userguide.pdf, USER/sph, no "USER-TALLY"_Packages_details.html#PKG-USER-TALLY, pairwise tally computes,"compute XXX/tally"_compute_tally.html, USER/tally, no "USER-UEF"_Packages_details.html#PKG-USER-UEF, extensional flow,"fix nvt/uef"_fix_nh_uef.html, USER/uef, no -"USER-VTK"_Packages_details.html#PKG-USER-VTK, dump output via VTK, "compute vtk"_dump_vtk.html, n/a, ext :tb(ea=c,ca1=l) +"USER-VTK"_Packages_details.html#PKG-USER-VTK, dump output via VTK, "compute vtk"_dump_vtk.html, n/a, ext +"USER-YAFF"_Packages_details.html#PKG-USER-YAFF, additional styles implemented in YAFF, "angle_style cross"_angle_cross.html, USER/yaff, no :tb(ea=c,ca1=l) :link(MOFplus,https://www.mofplus.org/content/show/MOF-FF) :link(PLUMED,http://www.plumed.org) diff --git a/doc/src/Python_examples.txt b/doc/src/Python_examples.txt index 13ef99bdf2..181181dfb2 100644 --- a/doc/src/Python_examples.txt +++ b/doc/src/Python_examples.txt @@ -15,7 +15,7 @@ things that are possible when Python wraps LAMMPS. If you create your own scripts, send them to us and we can include them in the LAMMPS distribution. -trivial.py, read/run a LAMMPS input script thru Python, +trivial.py, read/run a LAMMPS input script through Python, demo.py, invoke various LAMMPS library interface routines, simple.py, run in parallel, similar to examples/COUPLE/simple/simple.cpp, split.py, same as simple.py but running in parallel on a subset of procs, diff --git a/doc/src/Python_run.txt b/doc/src/Python_run.txt index 963248efce..8974d1469a 100644 --- a/doc/src/Python_run.txt +++ b/doc/src/Python_run.txt @@ -31,7 +31,7 @@ language is, and that it can be run interactively, enabling rapid development and debugging. If you use it to mostly invoke costly operations within LAMMPS, such as running a simulation for a reasonable number of timesteps, then the overhead cost of invoking -LAMMPS thru Python will be negligible. +LAMMPS through Python will be negligible. The Python wrapper for LAMMPS uses the "ctypes" package in Python, which auto-generates the interface code needed between Python and a diff --git a/doc/src/Python_test.txt b/doc/src/Python_test.txt index 2bfec91bd6..3909ea9979 100644 --- a/doc/src/Python_test.txt +++ b/doc/src/Python_test.txt @@ -32,7 +32,7 @@ first importing from the lammps.py file: >>> from ctypes import CDLL >>> CDLL("liblammps.so") :pre -If an error occurs, carefully go thru the steps on the +If an error occurs, carefully go through the steps on the "Build_basics"_Build_basics.html doc page about building a shared library and the "Python_install"_Python_install.html doc page about insuring Python can find the necessary two files it needs. diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt index 9204ae992a..af9fd4298c 100644 --- a/doc/src/Tools.txt +++ b/doc/src/Tools.txt @@ -391,15 +391,16 @@ definition file. This tool was used to create the system for the moltemplate tool :h4,link(moltemplate) -The moltemplate sub-directory contains a Python-based tool for -building molecular systems based on a text-file description, and -creating LAMMPS data files that encode their molecular topology as -lists of bonds, angles, dihedrals, etc. See the README.TXT file for -more information. +The moltemplate sub-directory contains instructions for installing +moltemplate, a Python-based tool for building molecular systems based +on a text-file description, and creating LAMMPS data files that encode +their molecular topology as lists of bonds, angles, dihedrals, etc. +See the README.txt file for more information. This tool was written by Andrew Jewett (jewett.aij at gmail.com), who supports it. It has its own WWW page at "http://moltemplate.org"_http://moltemplate.org. +The latest sources can be found "on its GitHub page"_https://github.com/jewettaij/moltemplate/releases :line @@ -486,8 +487,8 @@ README for more info on Pizza.py and how to use these scripts. reax tool :h4,link(reax_tool) The reax sub-directory contains stand-alone codes that can -post-process the output of the "fix reax/bonds"_fix_reax_bonds.html -command from a LAMMPS simulation using "ReaxFF"_pair_reax.html. See +post-process the output of the "fix reax/c/bonds"_fix_reaxc_bonds.html +command from a LAMMPS simulation using "ReaxFF"_pair_reaxc.html. See the README.txt file for more info. These tools were written by Aidan Thompson at Sandia. diff --git a/doc/src/angle_cosine.txt b/doc/src/angle_cosine.txt index 80cf8ae8f1..93fed32c38 100644 --- a/doc/src/angle_cosine.txt +++ b/doc/src/angle_cosine.txt @@ -8,6 +8,7 @@ angle_style cosine command :h3 angle_style cosine/omp command :h3 +angle_style cosine/kk command :h3 [Syntax:] diff --git a/doc/src/angle_cross.txt b/doc/src/angle_cross.txt new file mode 100644 index 0000000000..d9d83ed4b6 --- /dev/null +++ b/doc/src/angle_cross.txt @@ -0,0 +1,62 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +angle_style cross command :h3 + +[Syntax:] + +angle_style cross :pre + +[Examples:] + +angle_style cross +angle_coeff 1 200.0 100.0 100.0 1.25 1.25 107.0 :pre + +[Description:] + +The {cross} angle style uses a potential that couples the bond stretches of +a bend with the angle stretch of that bend: + +:c,image(Eqs/angle_cross.jpg) + +where r12,0 is the rest value of the bond length between atom 1 and 2, +r32,0 is the rest value of the bond length between atom 2 and 2, +and theta0 is the rest value of the angle. KSS is the force constant of +the bond stretch-bond stretch term and KBS0 and KBS1 are the force constants +of the bond stretch-angle stretch terms. + +The following coefficients must be defined for each angle type via the +"angle_coeff"_angle_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +KSS (energy/distance^2) +KBS0 (energy/distance/rad) +KBS1 (energy/distance/rad) +r12,0 (distance) +r32,0 (distance) +theta0 (degrees) :ul + +Theta0 is specified in degrees, but LAMMPS converts it to radians +internally; hence the units of KBS0 and KBS1 are in energy/distance/radian. + +[Restrictions:] + +This angle style can only be used if LAMMPS was built with the +USER_YAFF package. See the "Build package"_Build_package.html doc +page for more info. + +[Related commands:] + +"angle_coeff"_angle_coeff.html + +[Default:] none + +:line + + diff --git a/doc/src/angle_mm3.txt b/doc/src/angle_mm3.txt new file mode 100644 index 0000000000..9ae032c4ff --- /dev/null +++ b/doc/src/angle_mm3.txt @@ -0,0 +1,55 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +angle_style mm3 command :h3 + +[Syntax:] + +angle_style mm3 :pre + +[Examples:] + +angle_style mm3 +angle_coeff 1 100.0 107.0 :pre + +[Description:] + +The {mm3} angle style uses the potential that is anharmonic in the angle +as defined in "(Allinger)"_#mm3-allinger1989 + +:c,image(Eqs/angle_mm3.jpg) + +where theta0 is the equilibrium value of the angle, and K is a +prefactor. The anharmonic prefactors have units deg^(-n), for example +-0.014 deg^(-1), 5.6(10)^(-5) deg^(-2), ... + +The following coefficients must be defined for each angle type via the +"angle_coeff"_angle_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +K (energy/radian^2) +theta0 (degrees) :ul + +Theta0 is specified in degrees, but LAMMPS converts it to radians +internally; hence the units of K are in energy/radian^2. + +[Restrictions:] + +This angle style can only be used if LAMMPS was built with the +USER_YAFF package. See the "Build package"_Build_package.html doc +page for more info. + +[Related commands:] + +"angle_coeff"_angle_coeff.html + +[Default:] none + +:line + diff --git a/doc/src/angle_style.txt b/doc/src/angle_style.txt index 2c3c1f2bd1..2f2da678d8 100644 --- a/doc/src/angle_style.txt +++ b/doc/src/angle_style.txt @@ -81,10 +81,12 @@ of (g,i,k,o,t) to indicate which accelerated styles exist. "cosine/shift"_angle_cosine_shift.html - angle cosine with a shift "cosine/shift/exp"_angle_cosine_shift_exp.html - cosine with shift and exponential term in spring constant "cosine/squared"_angle_cosine_squared.html - angle with cosine squared term +"cross"_angle_cross.html - cross term coupling angle and bond lengths "dipole"_angle_dipole.html - angle that controls orientation of a point dipole "fourier"_angle_fourier.html - angle with multiple cosine terms "fourier/simple"_angle_fourier_simple.html - angle with a single cosine term "harmonic"_angle_harmonic.html - harmonic angle +"mm3"_angle_mm3.html - anharmonic angle "quartic"_angle_quartic.html - angle with cubic and quartic terms "sdk"_angle_sdk.html - harmonic angle with repulsive SDK pair style between 1-3 atoms "table"_angle_table.html - tabulated by angle :ul diff --git a/doc/src/angles.txt b/doc/src/angles.txt index 3e91ba9917..3d8a47b2eb 100644 --- a/doc/src/angles.txt +++ b/doc/src/angles.txt @@ -14,11 +14,13 @@ Angle Styles :h1 angle_cosine_shift angle_cosine_shift_exp angle_cosine_squared + angle_cross angle_dipole angle_fourier angle_fourier_simple angle_harmonic angle_hybrid + angle_mm3 angle_none angle_quartic angle_sdk diff --git a/doc/src/bond_mm3.txt b/doc/src/bond_mm3.txt new file mode 100644 index 0000000000..c3d0e39f52 --- /dev/null +++ b/doc/src/bond_mm3.txt @@ -0,0 +1,58 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +bond_style mm3 command :h3 + +[Syntax:] + +bond_style mm3 :pre + +[Examples:] + +bond_style mm3 +bond_coeff 1 100.0 107.0 :pre + +[Description:] + +The {mm3} bond style uses the potential that is anharmonic in the bond +as defined in "(Allinger)"_#mm3-allinger1989 + +:c,image(Eqs/bond_mm3.jpg) + +where r0 is the equilibrium value of the bond, and K is a +prefactor. The anharmonic prefactors have units angstrom^(-n): +-2.55 angstrom^(-1) and (7/12)2.55^2 angstrom^(-2). The code takes +care of the necessary unit conversion for these factors internally. +Note that the MM3 papers contains an error in Eq (1): +(7/12)2.55 should be replaced with (7/12)2.55^2 + +The following coefficients must be defined for each bond type via the +"bond_coeff"_bond_coeff.html command as in the example above, or in +the data file or restart files read by the "read_data"_read_data.html +or "read_restart"_read_restart.html commands: + +K (energy/distance^2) +r0 (distance) :ul + +[Restrictions:] + +This bond style can only be used if LAMMPS was built with the +USER_YAFF package. See the "Build package"_Build_package.html doc +page for more info. + +[Related commands:] + +"bond_coeff"_bond_coeff.html + +[Default:] none + +:line + +:link(mm3-allinger1989) +[(Allinger)] Allinger, Yuh, Lii, JACS, 111(23), 8551-8566 +(1989), diff --git a/doc/src/bond_style.txt b/doc/src/bond_style.txt index ae19f2369d..aba6d3a778 100644 --- a/doc/src/bond_style.txt +++ b/doc/src/bond_style.txt @@ -86,6 +86,7 @@ accelerated styles exist. "harmonic"_bond_harmonic.html - harmonic bond "harmonic/shift"_bond_harmonic_shift.html - shifted harmonic bond "harmonic/shift/cut"_bond_harmonic_shift_cut.html - shifted harmonic bond with a cutoff +"mm3"_bond_mm3.html - MM3 anharmonic bond "morse"_bond_morse.html - Morse bond "nonlinear"_bond_nonlinear.html - nonlinear bond "oxdna/fene"_bond_oxdna.html - modified FENE bond suitable for DNA modeling diff --git a/doc/src/bonds.txt b/doc/src/bonds.txt index d33515eb88..48896e711c 100644 --- a/doc/src/bonds.txt +++ b/doc/src/bonds.txt @@ -13,6 +13,7 @@ Bond Styles :h1 bond_harmonic_shift bond_harmonic_shift_cut bond_hybrid + bond_mm3 bond_morse bond_none bond_nonlinear diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt index 78fa9fbf87..27e0906b5f 100644 --- a/doc/src/commands_list.txt +++ b/doc/src/commands_list.txt @@ -32,6 +32,7 @@ Commands :h1 dimension displace_atoms dump + dump_adios dump_cfg_uef dump_h5md dump_image @@ -39,6 +40,7 @@ Commands :h1 dump_molfile dump_netcdf dump_vtk + dynamical_matrix echo fix fix_modify diff --git a/doc/src/compute_angmom_chunk.txt b/doc/src/compute_angmom_chunk.txt index 7e49ff3024..f542ab51ab 100644 --- a/doc/src/compute_angmom_chunk.txt +++ b/doc/src/compute_angmom_chunk.txt @@ -37,7 +37,7 @@ they can be used to measure properties of a system. This compute calculates the 3 components of the angular momentum vector for each chunk, due to the velocity/momentum of the individual atoms in the chunk around the center-of-mass of the chunk. The -calculation includes all effects due to atoms passing thru periodic +calculation includes all effects due to atoms passing through periodic boundaries. Note that only atoms in the specified group contribute to the diff --git a/doc/src/compute_com.txt b/doc/src/compute_com.txt index fdc631a263..35cdd37c4d 100644 --- a/doc/src/compute_com.txt +++ b/doc/src/compute_com.txt @@ -22,7 +22,7 @@ compute 1 all com :pre [Description:] Define a computation that calculates the center-of-mass of the group -of atoms, including all effects due to atoms passing thru periodic +of atoms, including all effects due to atoms passing through periodic boundaries. A vector of three quantities is calculated by this compute, which diff --git a/doc/src/compute_com_chunk.txt b/doc/src/compute_com_chunk.txt index b982f0d901..9c14a554d7 100644 --- a/doc/src/compute_com_chunk.txt +++ b/doc/src/compute_com_chunk.txt @@ -35,7 +35,7 @@ doc pages for details of how chunks can be defined and examples of how they can be used to measure properties of a system. This compute calculates the x,y,z coordinates of the center-of-mass -for each chunk, which includes all effects due to atoms passing thru +for each chunk, which includes all effects due to atoms passing through periodic boundaries. Note that only atoms in the specified group contribute to the diff --git a/doc/src/compute_dipole_chunk.txt b/doc/src/compute_dipole_chunk.txt index d45fde9af2..2a3d1d9b56 100644 --- a/doc/src/compute_dipole_chunk.txt +++ b/doc/src/compute_dipole_chunk.txt @@ -38,7 +38,7 @@ they can be used to measure properties of a system. This compute calculates the x,y,z coordinates of the dipole vector and the total dipole moment for each chunk, which includes all effects -due to atoms passing thru periodic boundaries. For chunks with a net +due to atoms passing through periodic boundaries. For chunks with a net charge the resulting dipole is made position independent by subtracting the position vector of the center of mass or geometric center times the net charge from the computed dipole vector. diff --git a/doc/src/compute_displace_atom.txt b/doc/src/compute_displace_atom.txt index 141d0cc51b..27111b2c67 100644 --- a/doc/src/compute_displace_atom.txt +++ b/doc/src/compute_displace_atom.txt @@ -29,7 +29,7 @@ compute 1 all displace/atom refresh myVar :pre Define a computation that calculates the current displacement of each atom in the group from its original (reference) coordinates, including -all effects due to atoms passing thru periodic boundaries. +all effects due to atoms passing through periodic boundaries. A vector of four quantities per atom is calculated by this compute. The first 3 elements of the vector are the dx,dy,dz displacements. diff --git a/doc/src/compute_fep.txt b/doc/src/compute_fep.txt index 5b3a6915dd..a46ab5b8d3 100644 --- a/doc/src/compute_fep.txt +++ b/doc/src/compute_fep.txt @@ -128,24 +128,39 @@ commands to be changed, if the pair style supports it. The {pstyle} argument is the name of the pair style. For example, {pstyle} could be specified as "lj/cut". The {pparam} argument is the -name of the parameter to change. This is a (non-exclusive) list of +name of the parameter to change. This is a list of pair styles and parameters that can be used with this compute. See the doc pages for individual pair styles and their energy formulas for the meaning of these parameters: -"lj/cut"_pair_lj.html: epsilon,sigma: type pairs: -"lj/cut/coul/cut"_pair_lj.html: epsilon,sigma: type pairs: -"lj/cut/coul/long"_pair_lj.html: epsilon,sigma: type pairs: -"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs: -"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs: -"coul/long/soft"_pair_lj_soft.html: lambda: type pairs: -"lj/cut/coul/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs: -"lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs: -"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs: -"tip4p/long/soft"_pair_lj_soft.html: lambda: type pairs: -"lj/charmm/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs: "born"_pair_born.html: a,b,c: type pairs: -"buck"_pair_buck.html: a,c : type pairs :tb(c=3,s=:) +"buck"_pair_buck.html: a,c: type pairs: +"buck/mdf"_pair_mdf.html: a,c: type pairs: +"coul/cut"_pair_coul.html: scale: type pairs: +"coul/cut/soft"_pair_fep_soft.html: lambda: type pairs: +"coul/long, coul/msm"_pair_coul.html: scale: type pairs: +"coul/long/soft"_pair_fep_soft.html: scale, lambda: type pairs: +"eam"_pair_eam.html: scale: type pairs: +"gauss"_pair_gauss.html: a: type pairs: +"lennard/mdf"_pair_mdf.html: a,b: type pairs: +"lj/class2"_pair_class2.html: epsilon,sigma: type pairs: +"lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma: type pairs: +"lj/cut"_pair_lj.html: epsilon,sigma: type pairs: +"lj/cut/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs: +"lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma: type pairs: +"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs: +"lj/cut/tip4p/cut, lj/cut/tip4p/long"_pair_lj.html: epsilon,sigma: type pairs: +"lj/cut/tip4p/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs: +"lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs: +"lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs: +"lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs: +"mie/cut"_pair_mie.html: epsilon,sigma,gamR,gamA: type pairs: +"morse, morse/smooth/linear"_pair_morse.html: d0,r0,alpha: type pairs: +"morse/soft"_pair_morse.html: d0,r0,alpha,lambda: type pairs: +"nm/cut"_pair_nm.html: e0,r0,nn,mm: type pairs: +"nm/cut/coul/cut, nm/cut/coul/long"_pair_nm.html: e0,r0,nn,mm: type pairs: +"ufm"_pair_ufm.html: epsilon,sigma,scale: type pairs: +"soft"_pair_soft.html: a: type pairs :tb(c=3,s=:) Note that it is easy to add new potentials and their parameters to this list. All it typically takes is adding an extract() method to @@ -236,7 +251,7 @@ package"_Build_package.html doc page for more info. [Related commands:] "fix adapt/fep"_fix_adapt_fep.html, "fix ave/time"_fix_ave_time.html, -"pair_style lj/soft/coul/soft"_pair_lj_soft.html +"pair_fep_soft"_pair_fep_soft.html [Default:] diff --git a/doc/src/compute_group_group.txt b/doc/src/compute_group_group.txt index cff3687354..5dfd8cf60b 100644 --- a/doc/src/compute_group_group.txt +++ b/doc/src/compute_group_group.txt @@ -137,11 +137,12 @@ Not all pair styles can be evaluated in a pairwise mode as required by this compute. For example, 3-body and other many-body potentials, such as "Tersoff"_pair_tersoff.html and "Stillinger-Weber"_pair_sw.html cannot be used. "EAM"_pair_eam.html -potentials only include the pair potential portion of the EAM -interaction when used by this compute, not the embedding term. +potentials will re-use previously computed embedding term contributions, +so the computed pairwise forces and energies are based on the whole +system and not valid if particles have been moved since. -Not all Kspace styles support calculation of group/group interactions. -The {ewald} and {pppm} styles do. +Not all "Kspace styles"_kspace_style.html support the calculation of +group/group interactions. The regular {ewald} and {pppm} styles do. [Related commands:] none diff --git a/doc/src/compute_gyration.txt b/doc/src/compute_gyration.txt index 4dc883ad0b..8deeddf585 100644 --- a/doc/src/compute_gyration.txt +++ b/doc/src/compute_gyration.txt @@ -22,7 +22,7 @@ compute 1 molecule gyration :pre [Description:] Define a computation that calculates the radius of gyration Rg of the -group of atoms, including all effects due to atoms passing thru +group of atoms, including all effects due to atoms passing through periodic boundaries. Rg is a measure of the size of the group of atoms, and is computed as diff --git a/doc/src/compute_gyration_chunk.txt b/doc/src/compute_gyration_chunk.txt index dcbfc65393..4d2c30d9c7 100644 --- a/doc/src/compute_gyration_chunk.txt +++ b/doc/src/compute_gyration_chunk.txt @@ -40,7 +40,7 @@ doc pages for details of how chunks can be defined and examples of how they can be used to measure properties of a system. This compute calculates the radius of gyration Rg for each chunk, -which includes all effects due to atoms passing thru periodic +which includes all effects due to atoms passing through periodic boundaries. Rg is a measure of the size of a chunk, and is computed by this diff --git a/doc/src/compute_inertia_chunk.txt b/doc/src/compute_inertia_chunk.txt index d6cdb3fe79..6ded3312c5 100644 --- a/doc/src/compute_inertia_chunk.txt +++ b/doc/src/compute_inertia_chunk.txt @@ -36,7 +36,7 @@ they can be used to measure properties of a system. This compute calculates the 6 components of the symmetric inertia tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz. The -calculation includes all effects due to atoms passing thru periodic +calculation includes all effects due to atoms passing through periodic boundaries. Note that only atoms in the specified group contribute to the diff --git a/doc/src/compute_msd.txt b/doc/src/compute_msd.txt index 50f8b103d3..dbbe0d637d 100644 --- a/doc/src/compute_msd.txt +++ b/doc/src/compute_msd.txt @@ -29,7 +29,7 @@ compute 1 upper msd com yes average yes :pre Define a computation that calculates the mean-squared displacement (MSD) of the group of atoms, including all effects due to atoms -passing thru periodic boundaries. For computation of the non-Gaussian +passing through periodic boundaries. For computation of the non-Gaussian parameter of mean-squared displacement, see the "compute msd/nongauss"_compute_msd_nongauss.html command. diff --git a/doc/src/compute_msd_chunk.txt b/doc/src/compute_msd_chunk.txt index 7ff57c9844..12f54408d1 100644 --- a/doc/src/compute_msd_chunk.txt +++ b/doc/src/compute_msd_chunk.txt @@ -38,7 +38,7 @@ Four quantities are calculated by this compute for each chunk. The first 3 quantities are the squared dx,dy,dz displacements of the center-of-mass. The 4th component is the total squared displacement, i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass. These -calculations include all effects due to atoms passing thru periodic +calculations include all effects due to atoms passing through periodic boundaries. Note that only atoms in the specified group contribute to the diff --git a/doc/src/compute_msd_nongauss.txt b/doc/src/compute_msd_nongauss.txt index c22b458178..b745cf5a5b 100644 --- a/doc/src/compute_msd_nongauss.txt +++ b/doc/src/compute_msd_nongauss.txt @@ -28,7 +28,7 @@ compute 1 upper msd/nongauss com yes :pre Define a computation that calculates the mean-squared displacement (MSD) and non-Gaussian parameter (NGP) of the group of atoms, -including all effects due to atoms passing thru periodic boundaries. +including all effects due to atoms passing through periodic boundaries. A vector of three quantities is calculated by this compute. The first element of the vector is the total squared dx,dy,dz displacements diff --git a/doc/src/compute_omega_chunk.txt b/doc/src/compute_omega_chunk.txt index 84b25ac6f2..393440759c 100644 --- a/doc/src/compute_omega_chunk.txt +++ b/doc/src/compute_omega_chunk.txt @@ -38,7 +38,7 @@ This compute calculates the 3 components of the angular velocity vector for each chunk, via the formula L = Iw where L is the angular momentum vector of the chunk, I is its moment of inertia tensor, and w is omega = angular velocity of the chunk. The calculation includes -all effects due to atoms passing thru periodic boundaries. +all effects due to atoms passing through periodic boundaries. Note that only atoms in the specified group contribute to the calculation. The "compute chunk/atom"_compute_chunk_atom.html command diff --git a/doc/src/compute_pair.txt b/doc/src/compute_pair.txt index 1ced6eecfc..c1bd4f74d9 100644 --- a/doc/src/compute_pair.txt +++ b/doc/src/compute_pair.txt @@ -24,7 +24,7 @@ nsub = {n}-instance of a sub-style, if a pair style is used multiple times in a compute 1 all pair gauss compute 1 all pair lj/cut/coul/cut ecoul compute 1 all pair tersoff 2 epair -compute 1 all pair reax :pre +compute 1 all pair reax/c :pre [Description:] @@ -60,8 +60,8 @@ corrections, even if they are enabled via the "pair_modify"_pair_modify.html command. Some pair styles tally additional quantities, e.g. a breakdown of -potential energy into a dozen or so components is tallied by the -"pair_style reax"_pair_reax.html command. These values (1 or more) +potential energy into 14 components is tallied by the "pair_style +reax/c"_pair_reaxc.html command. These values (1 or more) are stored as a global vector by this compute. See the doc page for "individual pair styles"_pair_style.html for info on these values. diff --git a/doc/src/compute_ptm_atom.txt b/doc/src/compute_ptm_atom.txt index 57e143404e..dfe3afe970 100644 --- a/doc/src/compute_ptm_atom.txt +++ b/doc/src/compute_ptm_atom.txt @@ -38,20 +38,20 @@ ico (icosahedral) = 4 sc (simple cubic) = 5 dcub (diamond cubic) = 6 dhex (diamond hexagonal) = 7 -other = 8 :ul +graphene = 8 :ul -The value of the PTM structure will be 0 for atoms not in the specified +The value of the PTM structure will be 0 for unknown types and -1 for atoms not in the specified compute group. The choice of structures to search for can be specified using the "structures" argument, which is a hyphen-separated list of structure keywords. Two convenient pre-set options are provided: default: fcc-hcp-bcc-ico -all: fcc-hcp-bcc-ico-sc-dcub-dhex :ul +all: fcc-hcp-bcc-ico-sc-dcub-dhex-graphene :ul The 'default' setting detects the same structures as the Common Neighbor Analysis method. -The 'all' setting searches for all structure types. A small performance penalty is -incurred for the diamond structures, so it is not recommended to use this option if -it is known that the simulation does not contain diamond structures. +The 'all' setting searches for all structure types. A performance penalty is +incurred for the diamond and graphene structures, so it is not recommended to use this option if +it is known that the simulation does not contain these structures. PTM identifies structures using two steps. First, a graph isomorphism test is used @@ -93,9 +93,9 @@ interatomic distance qw qx qy -qw :ul +qz :ul -The type is a number from 0 to 8. The rmsd is a positive real number. +The type is a number from -1 to 8. The rmsd is a positive real number. The interatomic distance is computed from the scale factor in the RMSD equation. The (qw,qx,qy,qz) parameters represent the orientation of the local structure in quaternion form. The reference coordinates for each template (from which the diff --git a/doc/src/compute_rigid_local.txt b/doc/src/compute_rigid_local.txt index 294c70cda2..73e9e4a609 100644 --- a/doc/src/compute_rigid_local.txt +++ b/doc/src/compute_rigid_local.txt @@ -107,7 +107,7 @@ mass (COM) of the body. The {x}, {y}, {z} attributes write the COM "unscaled", in the appropriate distance "units"_units.html (Angstroms, sigma, etc). Use {xu}, {yu}, {zu} if you want the COM "unwrapped" by the image flags for each body. Unwrapped means that if the body -COM has passed thru a periodic boundary one or more times, the value +COM has passed through a periodic boundary one or more times, the value is generated what the COM coordinate would be if it had not been wrapped back into the periodic box. diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt index ab652daf83..efbf2e9ea3 100644 --- a/doc/src/compute_sna_atom.txt +++ b/doc/src/compute_sna_atom.txt @@ -24,7 +24,7 @@ twojmax = band limit for bispectrum components (non-negative integer) :l R_1, R_2,... = list of cutoff radii, one for each type (distance units) :l w_1, w_2,... = list of neighbor weights, one for each type :l zero or more keyword/value pairs may be appended :l -keyword = {diagonal} or {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag}:l +keyword = {diagonal} or {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag} :l {diagonal} value = {0} or {1} or {2} or {3} {0} = all j1, j2, j <= twojmax, j2 <= j1 {1} = subset satisfying j1 == j2 diff --git a/doc/src/compute_torque_chunk.txt b/doc/src/compute_torque_chunk.txt index 6484076b37..8121c42781 100644 --- a/doc/src/compute_torque_chunk.txt +++ b/doc/src/compute_torque_chunk.txt @@ -37,7 +37,7 @@ they can be used to measure properties of a system. This compute calculates the 3 components of the torque vector for eqch chunk, due to the forces on the individual atoms in the chunk around the center-of-mass of the chunk. The calculation includes all effects -due to atoms passing thru periodic boundaries. +due to atoms passing through periodic boundaries. Note that only atoms in the specified group contribute to the calculation. The "compute chunk/atom"_compute_chunk_atom.html command diff --git a/doc/src/displace_atoms.txt b/doc/src/displace_atoms.txt index b4afd5c3a9..b0fa2d3bc4 100644 --- a/doc/src/displace_atoms.txt +++ b/doc/src/displace_atoms.txt @@ -83,7 +83,7 @@ used in such a way that the displacement of a particular atom is the same, regardless of how many processors are being used. The {rotate} style rotates each atom in the group by the angle {theta} -around a rotation axis {R} = (Rx,Ry,Rz) that goes thru a point {P} = +around a rotation axis {R} = (Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz). The direction of rotation for the atoms around the rotation axis is consistent with the right-hand rule: if your right-hand thumb points along {R}, then your fingers wrap around the diff --git a/doc/src/dump.txt b/doc/src/dump.txt index 8b630cc706..a776ff70fc 100644 --- a/doc/src/dump.txt +++ b/doc/src/dump.txt @@ -13,6 +13,7 @@ dump command :h3 "dump netcdf"_dump_netcdf.html command :h3 "dump image"_dump_image.html command :h3 "dump movie"_dump_image.html command :h3 +"dump adios"_dump_adios.html command :h3 [Syntax:] @@ -27,10 +28,12 @@ args = list of arguments for a particular style :l {atom} args = none {atom/gz} args = none {atom/mpiio} args = none + {atom/adios} args = none, discussed on "dump adios"_dump_adios.html doc page {cfg} args = same as {custom} args, see below {cfg/gz} args = same as {custom} args, see below {cfg/mpiio} args = same as {custom} args, see below {custom}, {custom/gz}, {custom/mpiio} args = see below + {custom/adios} args = same as {custom} args, discussed on "dump adios"_dump_adios.html doc page {dcd} args = none {h5md} args = discussed on "dump h5md"_dump_h5md.html doc page {image} args = discussed on "dump image"_dump_image.html doc page @@ -312,7 +315,7 @@ so that any machine which supports XDR should be able to read them. The number of atoms per snapshot cannot change with the {xtc} style. The {unwrap} option of the "dump_modify"_dump_modify.html command allows XTC coordinates to be written "unwrapped" by the image flags for each -atom. Unwrapped means that if the atom has passed thru a periodic +atom. Unwrapped means that if the atom has passed through a periodic boundary one or more times, the value is printed for what the coordinate would be if it had not been wrapped back into the periodic box. Note that these coordinates may thus be far outside the box size @@ -534,7 +537,7 @@ on the "Howto triclinic"_Howto_triclinic.html doc page. Use {xu}, {yu}, {zu} if you want the coordinates "unwrapped" by the image flags for each atom. Unwrapped means that if the atom has -passed thru a periodic boundary one or more times, the value is +passed through a periodic boundary one or more times, the value is printed for what the coordinate would be if it had not been wrapped back into the periodic box. Note that using {xu}, {yu}, {zu} means that the coordinate values may be far outside the box bounds printed @@ -653,7 +656,7 @@ package"_Build_package.html doc page for more info. [Related commands:] -"dump h5md"_dump_h5md.html, "dump image"_dump_image.html, +"dump adios"_dump_adios.html "dump h5md"_dump_h5md.html, "dump image"_dump_image.html, "dump molfile"_dump_molfile.html, "dump_modify"_dump_modify.html, "undump"_undump.html diff --git a/doc/src/dump_adios.txt b/doc/src/dump_adios.txt new file mode 100644 index 0000000000..e3c919db5a --- /dev/null +++ b/doc/src/dump_adios.txt @@ -0,0 +1,73 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +dump atoms/adios command :h3 +dump custom/adios command :h3 + +[Syntax:] + +dump ID group-ID atoms/adios N file.bp :pre +dump ID group-ID custom/adios N file.bp args :pre + +ID = user-assigned name for the dump :ulb,l +group-ID = ID of the group of atoms to be imaged :l +adios = style of dump command (other styles {atom} or {cfg} or {dcd} or {xtc} or {xyz} or {local} or {custom} are discussed on the "dump"_dump.html doc page) :l +N = dump every this many timesteps :l +file.bp = name of file/stream to write to :l +args = same options as in "{dump custom}"_dump.html command :l +:ule + + +[Examples:] + +dump adios1 all atom/adios 100 atoms.bp +dump 4a all custom/adios 100 dump_adios.bp id v_p x y z +dump 2 subgroup custom/adios 100 dump_adios.bp mass type xs ys zs vx vy vz :pre + +[Description:] + +Dump a snapshot of atom coordinates every N timesteps in the +"ADIOS"_adios based "BP" file format, or using different I/O solutions in ADIOS, +to a stream that can be read on-line by another program. +ADIOS-BP files are binary, portable and self-describing. + +:link(adios,https://github.com/ornladios/ADIOS2) + + +[Use from write_dump:] + +It is possible to use these dump styles with the +"write_dump"_write_dump.html command. In this case, the sub-intervals +must not be set at all. The write_dump command can be used to +create a new file at each individual dump. + +dump 4 all atom/adios 100 dump.bp +write_dump all atom/adios singledump.bp :pre + +:line + +[Restrictions:] + +The number of atoms per snapshot CAN change with the adios style. +When using the ADIOS tool 'bpls' to list the content of a .bp file, +bpls will print {__} for the size of the output table indicating that +its size is changing every step. + +The {atom/adios} and {custom/adios} dump styles are part of the USER-ADIOS +package. They are only enabled if LAMMPS was built with that package. +See the "Build package"_Build_package.html doc page for more info. + + +:line + +[Related commands:] + +"dump"_dump.html, "dump_modify"_dump_modify.html, "undump"_undump.html + +:line + diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt index a600e04aa5..9a35956055 100644 --- a/doc/src/dump_modify.txt +++ b/doc/src/dump_modify.txt @@ -344,7 +344,7 @@ The {image} keyword applies only to the dump {atom} style. If the image value is {yes}, 3 flags are appended to each atom's coords which are the absolute box image of the atom in each dimension. For example, an x image flag of -2 with a normalized coord of 0.5 means -the atom is in the center of the box, but has passed thru the box +the atom is in the center of the box, but has passed through the box boundary 2 times and is really 2 box lengths to the left of its current coordinate. Note that for dump style {custom} these various values can be printed in the dump file by using the appropriate atom @@ -622,7 +622,7 @@ threshold criterion is met. Otherwise it is not met. The {unwrap} keyword only applies to the dump {dcd} and {xtc} styles. If set to {yes}, coordinates will be written "unwrapped" by the image -flags for each atom. Unwrapped means that if the atom has passed thru +flags for each atom. Unwrapped means that if the atom has passed through a periodic boundary one or more times, the value is printed for what the coordinate would be if it had not been wrapped back into the periodic box. Note that these coordinates may thus be far outside the diff --git a/doc/src/dynamical_matrix.txt b/doc/src/dynamical_matrix.txt new file mode 100644 index 0000000000..a7dc4e442e --- /dev/null +++ b/doc/src/dynamical_matrix.txt @@ -0,0 +1,52 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +dynamical_matrix command :h3 + +[Syntax:] + +dynamical_matrix group-ID style gamma args keyword value ... :pre + +group-ID = ID of group of atoms to displace :ulb,l +style = {regular} or {eskm} :l +gamma = finite different displacement length (distance units) :l +one or more keyword/arg pairs may be appended :l + keyword = {file} or {binary} + {file} name = name of output file for the dynamical matrix + {binary} arg = {yes} or {no} or {gzip} :pre +:ule + +[Examples:] + +dynamical_matrix 1 regular 0.000001 +dynamical_matrix 1 eskm 0.000001 +dynamical_matrix 3 regular 0.00004 file dynmat.dat +dynamical_matrix 5 eskm 0.00000001 file dynamical.dat binary yes :pre + +[Description:] + +Calculate the dynamical matrix of the selected group. + +[Restrictions:] + +The command collects the entire dynamical matrix a single MPI rank, +so the memory requirements can be very significant for large systems. + +This command assumes a periodic system. + +This command is part of the USER-PHONON package. It is only enabled if +LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"fix phonon"_fix_phonon.html + +[Default:] + +The default settings are file = "dynmat.dyn", binary = no diff --git a/doc/src/fix.txt b/doc/src/fix.txt index 916e9887f9..395f2ad7a9 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -312,9 +312,8 @@ accelerated styles exist. "qmmm"_fix_qmmm.html - "qtb"_fix_qtb.html - "rattle"_fix_shake.html - RATTLE constraints on bonds and/or angles -"reax/bonds"_fix_reax_bonds.html - write out ReaxFF bond information -"reax/c/bonds"_fix_reax_bonds.html - -"reax/c/species"_fix_reaxc_species.html - +"reax/c/bonds"_fix_reaxc_bonds.html - write out ReaxFF bond information +"reax/c/species"_fix_reaxc_species.html - write out ReaxFF molecule information "recenter"_fix_recenter.html - constrain the center-of-mass position of a group of atoms "restrain"_fix_restrain.html - constrain a bond, angle, dihedral "rhok"_fix_rhok.html - diff --git a/doc/src/fix_adapt.txt b/doc/src/fix_adapt.txt index 0ca28fb869..0d862a890d 100644 --- a/doc/src/fix_adapt.txt +++ b/doc/src/fix_adapt.txt @@ -112,17 +112,43 @@ pages for individual pair styles and their energy formulas for the meaning of these parameters: "born"_pair_born.html: a,b,c: type pairs: +"born/coul/long, born/coul/msm"_pair_born.html: coulombic_cutoff: type global: "buck"_pair_buck.html: a,c: type pairs: +"buck/coul/long, buck/coul/msm"_pair_buck.html: coulombic_cutoff: type global: +"buck/mdf"_pair_mdf.html: a,c: type pairs: "coul/cut"_pair_coul.html: scale: type pairs: +"coul/cut/soft"_pair_fep_soft.html: lambda: type pairs: "coul/debye"_pair_coul.html: scale: type pairs: -"coul/long"_pair_coul.html: scale: type pairs: +"coul/dsf"_pair_coul.html: coulombic_cutoff: type global: +"coul/long, coul/msm"_pair_coul.html: coulombic_cutoff, scale: type pairs: +"coul/long/soft"_pair_fep_soft.html: scale, lambda, coulombic_cutoff: type pairs: "eam, eam/alloy, eam/fs"_pair_eam.html: scale: type pairs: +"gauss"_pair_gauss.html: a: type pairs: +"lennard/mdf"_pair_mdf.html: A,B: type pairs: +"lj/class2"_pair_class2.html: epsilon,sigma: type pairs: +"lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma,coulombic_cutoff: type pairs: "lj/cut"_pair_lj.html: epsilon,sigma: type pairs: +"lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs: +"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda,coulombic_cutoff: type pairs: +"lj/cut/coul/dsf"_pair_lj.html: cutoff: type global: +"lj/cut/tip4p/cut"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs: +"lj/cut/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs: "lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs: +"lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs: "lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs: "lubricate"_pair_lubricate.html: mu: global: -"gauss"_pair_gauss.html: a: type pairs: -"morse"_pair_morse.html: d0,r0,alpha: type pairs: +"mie/cut"_pair_mie.html: epsilon,sigma,gamma_repulsive,gamma_attractive: type pairs: +"morse, morse/smooth/linear"_pair_morse.html: D0,R0,alpha: type pairs: +"morse/soft"_pair_morse.html: D0,R0,alpha,lambda: type pairs: +"nm/cut"_pair_nm.html: E0,R0,m,n: type pairs: +"nm/cut/coul/cut, nm/cut/coul/long"_pair_nm.html: E0,R0,m,n,coulombic_cutoff: type pairs: +"reax/c"_pair_reaxc.html: chi, eta, gamma: type global: +"spin/dmi"_pair_spin_dmi.html: coulombic_cutoff: type global: +"spin/exchange"_pair_spin_exchange.html: coulombic_cutoff: type global: +"spin/magelec"_pair_spin_magelec.html: coulombic_cutoff: type global: +"spin/neel"_pair_spin_neel.html: coulombic_cutoff: type global: +"table"_pair_table.html: table_cutoff: type pairs: +"ufm"_pair_ufm.html: epsilon,sigma: type pairs: "soft"_pair_soft.html: a: type pairs: "kim"_pair_kim.html: PARAM_FREE_*:i,j,...: global :tb(c=3,s=:) @@ -132,12 +158,6 @@ the pair_*.cpp file associated with the potential. Some parameters are global settings for the pair style, e.g. the viscosity setting "mu" for "pair_style lubricate"_pair_lubricate.html. -For "pair_kim"_pair_kim.html, all free parameters supported by the -KIM Model are available (e.g., PARAM_FREE_sigmas provided by the -LennardJones612_Universal__MO_826355984548_001 Model). If the free -parameter corresponds to an array, then the particular array element -to be adapted must be specified (e.g., "PARAM_FREE_sigmas:10", to -adapt the tenth entry of the sigmas array). Other parameters apply to atom type pairs within the pair style, e.g. the prefactor "a" for "pair_style soft"_pair_soft.html. @@ -217,6 +237,7 @@ Currently {bond} does not support bond_style hybrid nor bond_style hybrid/overlay as bond styles. The only bonds that currently are working with fix_adapt are +"gromos"_bond_gromos.html: k, r0: type bonds: "harmonic"_bond_harmonic.html: k,r0: type bonds :tb(c=3,s=:) :line diff --git a/doc/src/fix_adapt_fep.txt b/doc/src/fix_adapt_fep.txt index 7e30a1d29d..9a9255db06 100644 --- a/doc/src/fix_adapt_fep.txt +++ b/doc/src/fix_adapt_fep.txt @@ -114,24 +114,37 @@ styles and their energy formulas for the meaning of these parameters: "born"_pair_born.html: a,b,c: type pairs: "buck"_pair_buck.html: a,c: type pairs: +"buck/mdf"_pair_mdf.html: a,c: type pairs: "coul/cut"_pair_coul.html: scale: type pairs: -"coul/debye"_pair_coul.html: scale: type pairs: -"coul/long"_pair_coul.html: scale: type pairs: -"lj/cut"_pair_lj.html: epsilon,sigma: type pairs: -"lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs: -"lubricate"_pair_lubricate.html: mu: global: +"coul/cut/soft"_pair_fep_soft.html: lambda: type pairs: +"coul/long, coul/msm"_pair_coul.html: scale: type pairs: +"coul/long/soft"_pair_fep_soft.html: scale, lambda: type pairs: +"eam"_pair_eam.html: scale: type pairs: "gauss"_pair_gauss.html: a: type pairs: +"lennard/mdf"_pair_mdf.html: a,b: type pairs: +"lj/class2"_pair_class2.html: epsilon,sigma: type pairs: +"lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma: type pairs: +"lj/cut"_pair_lj.html: epsilon,sigma: type pairs: +"lj/cut/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs: +"lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma: type pairs: +"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs: +"lj/cut/tip4p/cut, lj/cut/tip4p/long"_pair_lj.html: epsilon,sigma: type pairs: +"lj/cut/tip4p/long/soft"_pair_fep_soft.html: epsilon,sigma,lambda: type pairs: +"lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs: +"lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs: +"lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs: +"mie/cut"_pair_mie.html: epsilon,sigma,gamR,gamA: type pairs: +"morse, morse/smooth/linear"_pair_morse.html: d0,r0,alpha: type pairs: +"morse/soft"_pair_morse.html: d0,r0,alpha,lambda: type pairs: +"nm/cut"_pair_nm.html: e0,r0,nn,mm: type pairs: +"nm/cut/coul/cut, nm/cut/coul/long"_pair_nm.html: e0,r0,nn,mm: type pairs: +"ufm"_pair_ufm.html: epsilon,sigma,scale: type pairs: "soft"_pair_soft.html: a: type pairs :tb(c=3,s=:) NOTE: It is easy to add new potentials and their parameters to this list. All it typically takes is adding an extract() method to the pair_*.cpp file associated with the potential. -Some parameters are global settings for the pair style, e.g. the -viscosity setting "mu" for "pair_style lubricate"_pair_lubricate.html. -Other parameters apply to atom type pairs within the pair style, -e.g. the prefactor "a" for "pair_style soft"_pair_soft.html. - Note that for many of the potentials, the parameter that can be varied is effectively a prefactor on the entire energy expression for the potential, e.g. the lj/cut epsilon. The parameters listed as "scale" @@ -253,7 +266,7 @@ minimization"_minimize.html. [Related commands:] "compute fep"_compute_fep.html, "fix adapt"_fix_adapt.html, "compute -ti"_compute_ti.html +ti"_compute_ti.html, "pair_fep_soft"_pair_fep_soft.html [Default:] diff --git a/doc/src/fix_ave_histo.txt b/doc/src/fix_ave_histo.txt index f1da130ff7..79f4d53481 100644 --- a/doc/src/fix_ave_histo.txt +++ b/doc/src/fix_ave_histo.txt @@ -241,7 +241,7 @@ first bin and values > {hi} are counted in the last bin. If {beyond} is set to {extend} then two extra bins are created, so that there are Nbins+2 total bins. Values < {lo} are counted in the first bin and values > {hi} are counted in the last bin (Nbins+1). Values between -{lo} and {hi} (inclusive) are counted in bins 2 thru Nbins+1. The +{lo} and {hi} (inclusive) are counted in bins 2 through Nbins+1. The "coordinate" stored and printed for these two extra bins is {lo} and {hi}. diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt index b62bf68a75..af443ede92 100644 --- a/doc/src/fix_bond_react.txt +++ b/doc/src/fix_bond_react.txt @@ -36,10 +36,12 @@ react = mandatory argument indicating new reaction specification :l template-ID(post-reacted) = ID of a molecule template containing post-reaction topology :l map_file = name of file specifying corresponding atom-IDs in the pre- and post-reacted templates :l zero or more individual keyword/value pairs may be appended to each react argument :l - individual_keyword = {prob} or {stabilize_steps} or {update_edges} :l + individual_keyword = {prob} or {max_rxn} or {stabilize_steps} or {update_edges} :l {prob} values = fraction seed fraction = initiate reaction with this probability if otherwise eligible seed = random number seed (positive integer) + {max_rxn} value = N + N = maximum number of reactions allowed to occur {stabilize_steps} value = timesteps timesteps = number of timesteps to apply the internally-created "nve/limit"_fix_nve_limit.html fix to reacting atoms {update_edges} value = {none} or {charges} or {custom} @@ -69,8 +71,9 @@ Initiate complex covalent bonding (topology) changes. These topology changes will be referred to as 'reactions' throughout this documentation. Topology changes are defined in pre- and post-reaction molecule templates and can include creation and deletion of bonds, -angles, dihedrals, impropers, bond-types, angle-types, dihedral-types, -atom-types, or atomic charges. +angles, dihedrals, impropers, bond types, angle types, dihedral types, +atom types, or atomic charges. In addition, reaction by-products or +other molecules can be identified and deleted. Fix bond/react does not use quantum mechanical (eg. fix qmmm) or pairwise bond-order potential (eg. Tersoff or AIREBO) methods to @@ -141,20 +144,20 @@ modified to match the post-reaction template. A bonding atom pair will be identified if several conditions are met. First, a pair of atoms I,J within the specified react-group-ID of type -itype and jtype must separated by a distance between {Rmin} and +itype and jtype must be separated by a distance between {Rmin} and {Rmax}. It is possible that multiple bonding atom pairs are -identified: if the bonding atoms in the pre-reacted template are not -1-2, 1-3, or 1-4 neighbors, the closest bonding atom partner is set as -its bonding partner; otherwise, the farthest potential partner is -chosen. Then, if both an atom I and atom J have each other as their -nearest bonding partners, these two atoms are identified as the -bonding atom pair of the reaction site. Once this unique bonding atom -pair is identified for each reaction, there could two or more -reactions that involve a given atom on the same timestep. If this is -the case, only one such reaction is permitted to occur. This reaction -is chosen randomly from all potential reactions. This capability -allows e.g. for different reaction pathways to proceed from identical -reaction sites with user-specified probabilities. +identified: if the bonding atoms in the pre-reacted template are 1-2 +neighbors, i.e. directly bonded, the farthest bonding atom partner is +set as its bonding partner; otherwise, the closest potential partner +is chosen. Then, if both an atom I and atom J have each other as their +bonding partners, these two atoms are identified as the bonding atom +pair of the reaction site. Once this unique bonding atom pair is +identified for each reaction, there could two or more reactions that +involve a given atom on the same timestep. If this is the case, only +one such reaction is permitted to occur. This reaction is chosen +randomly from all potential reactions. This capability allows e.g. for +different reaction pathways to proceed from identical reaction sites +with user-specified probabilities. The pre-reacted molecule template is specified by a molecule command. This molecule template file contains a sample reaction site and its @@ -203,15 +206,17 @@ A discussion of correctly handling this is also provided on the The map file is a text document with the following format: A map file has a header and a body. The header of map file the -contains one mandatory keyword and two optional keywords. The +contains one mandatory keyword and three optional keywords. The mandatory keyword is 'equivalences' and the optional keywords are -'edgeIDs' and 'customIDs': +'edgeIDs' and 'deleteIDs' and 'customIDs': N {equivalences} = # of atoms N in the reaction molecule templates N {edgeIDs} = # of edge atoms N in the pre-reacted molecule template -N {customIDs} = # of atoms N that are specified for a custom update :pre +N {deleteIDs} = # of atoms N that are specified for deletion +N {customIDs} = # of atoms N that are specified for a custom update +N {constraints} = # of specified reaction constraints N :pre -The body of the map file contains two mandatory sections and two +The body of the map file contains two mandatory sections and four optional sections. The first mandatory section begins with the keyword 'BondingIDs' and lists the atom IDs of the bonding atom pair in the pre-reacted molecule template. The second mandatory section begins @@ -222,11 +227,16 @@ second column is the corresponding atom ID of the post-reacted molecule template. The first optional section begins with the keyword 'EdgeIDs' and lists the atom IDs of edge atoms in the pre-reacted molecule template. The second optional section begins with the keyword -'Custom Edges' and allows for forcing the update of a specific atom's -atomic charge. The first column is the ID of an atom near the edge of -the pre-reacted molecule template, and the value of the second column -is either 'none' or 'charges.' Further details are provided in the -discussion of the 'update_edges' keyword. +'DeleteIDs' and lists the atom IDs of pre-reaction template atoms to +delete. The third optional section begins with the keyword 'Custom +Edges' and allows for forcing the update of a specific atom's atomic +charge. The first column is the ID of an atom near the edge of the +pre-reacted molecule template, and the value of the second column is +either 'none' or 'charges.' Further details are provided in the +discussion of the 'update_edges' keyword. The fourth optional section +begins with the keyword 'Constraints' and lists additional criteria +that must be satisfied in order for the reaction to occur. Currently, +there is one type of constraint available, as discussed below. A sample map file is given below: @@ -259,6 +269,18 @@ Equivalences :pre :line +Any number of additional constraints may be specified in the +Constraints section of the map file. Currently there is one type of +additional constraint, of type 'distance', whose syntax is as follows: + +distance {ID1} {ID2} {rmin} {rmax} :pre + +where 'distance' is the required keyword, {ID1} and {ID2} are +pre-reaction atom IDs, and these two atoms must be separated by a +distance between {rmin} and {rmax} for the reaction to occur. This +constraint can be used to enforce a certain orientation between +reacting molecules. + Once a reaction site has been successfully identified, data structures within LAMMPS that store bond topology are updated to reflect the post-reacted molecule template. All force fields with fixed bonds, @@ -281,7 +303,8 @@ The {prob} keyword can affect whether an eligible reaction actually occurs. The fraction setting must be a value between 0.0 and 1.0. A uniform random number between 0.0 and 1.0 is generated and the eligible reaction only occurs if the random number is less than the -fraction. +fraction. Up to N reactions are permitted to occur, as optionally +specified by the {max_rxn} keyword. The {stabilize_steps} keyword allows for the specification of how many timesteps a reaction site is stabilized before being returned to the @@ -309,7 +332,16 @@ edge are unaffected by this setting. A few other considerations: -It may be beneficial to ensure reacting atoms are at a certain +Many reactions result in one or more atoms that are considered +unwanted by-products. Therefore, bond/react provides the option to +delete a user-specified set of atoms. These pre-reaction atoms are +identified in the map file. A deleted atom must still be included in +the post-reaction molecule template, in which it cannot be bonded to +an atom that is not deleted. In addition to deleting unwanted reaction +by-products, this feature can be used to remove specific topologies, +such as small rings, that may be otherwise indistinguishable. + +Also, it may be beneficial to ensure reacting atoms are at a certain temperature before being released to the overall thermostat. For this, you can use the internally-created dynamic group named "bond_react_MASTER_group." For example, adding the following command @@ -353,6 +385,10 @@ No parameter of this fix can be used with the {start/stop} keywords of the "run"_run.html command. This fix is not invoked during "energy minimization"_minimize.html. +When fix bond/react is 'unfixed,' all internally-created groups are +deleted. Therefore, fix bond/react can only be unfixed after unfixing +all other fixes that use any group created by fix bond/react. + [Restrictions:] This fix is part of the USER-MISC package. It is only enabled if diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt index 85c97a3436..861eed4a6f 100644 --- a/doc/src/fix_langevin.txt +++ b/doc/src/fix_langevin.txt @@ -217,10 +217,6 @@ the particles. As described below, this energy can then be printed out or added to the potential energy of the system to monitor energy conservation. -NOTE: this accumulated energy does NOT include kinetic energy removed -by the {zero} flag. LAMMPS will print a warning when both options are -active. - The keyword {zero} can be used to eliminate drift due to the thermostat. Because the random forces on different atoms are independent, they do not sum exactly to zero. As a result, this fix diff --git a/doc/src/fix_meso_move.txt b/doc/src/fix_meso_move.txt index 1b8e7b76d7..abd6e0cca1 100644 --- a/doc/src/fix_meso_move.txt +++ b/doc/src/fix_meso_move.txt @@ -56,7 +56,7 @@ by other fixes (e.g. "fix meso"_fix_meso.html, "fix meso/stationary"_fix_meso_stationary.html), since that will change their positions and velocities twice. -NOTE: As particles move due to this fix, they will pass thru periodic +NOTE: As particles move due to this fix, they will pass through periodic boundaries and be remapped to the other side of the simulation box, just as they would during normal time integration (e.g. via the "fix meso"_fix_meso.html command). It is up to you to decide whether periodic @@ -126,7 +126,7 @@ variable v equal v_omega*($A-cwiggle(0.0,$A,$T)) fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre The {rotate} style rotates particles around a rotation axis {R} = -(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz). The {period} of +(Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz). The {period} of the rotation is also specified. The direction of rotation for the particles around the rotation axis is consistent with the right-hand rule: if your right-hand thumb points along {R}, then your fingers wrap diff --git a/doc/src/fix_move.txt b/doc/src/fix_move.txt index 08f38d0ed6..b8ccfbebfe 100644 --- a/doc/src/fix_move.txt +++ b/doc/src/fix_move.txt @@ -51,7 +51,7 @@ integrated by other fixes (e.g. "fix nve"_fix_nve.html, "fix nvt"_fix_nh.html), since that will change their positions and velocities twice. -NOTE: As atoms move due to this fix, they will pass thru periodic +NOTE: As atoms move due to this fix, they will pass through periodic boundaries and be remapped to the other side of the simulation box, just as they would during normal time integration (e.g. via the "fix nve"_fix_nve.html command). It is up to you to decide whether @@ -121,7 +121,7 @@ variable v equal v_omega*($A-cwiggle(0.0,$A,$T)) fix 1 boundary move variable v_x NULL NULL v_v NULL NULL :pre The {rotate} style rotates atoms around a rotation axis {R} = -(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz). The {period} of +(Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz). The {period} of the rotation is also specified. The direction of rotation for the atoms around the rotation axis is consistent with the right-hand rule: if your right-hand thumb points along {R}, then your fingers wrap diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt index 1071e1f808..a07d4e7965 100644 --- a/doc/src/fix_nh.txt +++ b/doc/src/fix_nh.txt @@ -626,10 +626,10 @@ over time or the atom count becomes very small. [Default:] -The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = +The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop = 1, ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none, -scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and -not coupled to barostat, otherwise no. +flip = yes, scaleyz = scalexz = scalexy = yes if periodic in 2nd +dimension and not coupled to barostat, otherwise no. :line diff --git a/doc/src/fix_phonon.txt b/doc/src/fix_phonon.txt index 23d4d09552..73f2f4600b 100644 --- a/doc/src/fix_phonon.txt +++ b/doc/src/fix_phonon.txt @@ -179,7 +179,8 @@ settings"_Build_settings.html doc page for details. [Related commands:] -"compute msd"_compute_msd.html +"compute msd"_compute_msd.html, +"dynamical_matrix"_dynamical_matrix.html [Default:] diff --git a/doc/src/fix_qeq.txt b/doc/src/fix_qeq.txt index 46d2dd918c..2e3872de60 100644 --- a/doc/src/fix_qeq.txt +++ b/doc/src/fix_qeq.txt @@ -22,7 +22,7 @@ Nevery = perform charge equilibration every this many steps :l cutoff = global cutoff for charge-charge interactions (distance unit) :l tolerance = precision to which charges will be equilibrated :l maxiter = maximum iterations to perform charge equilibration :l -qfile = a filename with QEq parameters :l +qfile = a filename with QEq parameters or {coul/streitz} or {reax/c} :l zero or more keyword/value pairs may be appended :l keyword = {alpha} or {qdamp} or {qstep} :l @@ -122,7 +122,9 @@ field"_#vanDuin paper. The shielding accounts for charge overlap between charged particles at small separation. This style is the same as "fix qeq/reax"_fix_qeq_reax.html, and can be used with "pair_style reax/c"_pair_reaxc.html. Only the {chi}, {eta}, and {gamma} -parameters from the {qfile} file are used. This style solves partial +parameters from the {qfile} file are used. When using the string +{reax/c} as filename, these parameters are extracted directly from +an active {reax/c} pair style. This style solves partial charges on atoms via the matrix inversion method. A tolerance of 1.0e-6 is usually a good number. @@ -132,7 +134,9 @@ that the interaction between a pair of charged particles is the product of two Slater 1{s} orbitals. The expression for the Slater 1{s} orbital is given under equation (6) of the "Streitz-Mintmire"_#Streitz1 paper. Only the {chi}, {eta}, {zeta}, and -{qcore} parameters from the {qfile} file are used. This style solves +{qcore} parameters from the {qfile} file are used. When using the string +{coul/streitz} as filename, these parameters are extracted directly from +an active {coul/streitz} pair style. This style solves partial charges on atoms via the matrix inversion method. A tolerance of 1.0e-6 is usually a good number. Keyword {alpha} can be used to change the Slater type orbital exponent. diff --git a/doc/src/fix_reax_bonds.txt b/doc/src/fix_reaxc_bonds.txt similarity index 78% rename from doc/src/fix_reax_bonds.txt rename to doc/src/fix_reaxc_bonds.txt index 06d30d871a..9cd4ed7610 100644 --- a/doc/src/fix_reax_bonds.txt +++ b/doc/src/fix_reaxc_bonds.txt @@ -6,13 +6,12 @@ :line -fix reax/bonds command :h3 fix reax/c/bonds command :h3 fix reax/c/bonds/kk command :h3 [Syntax:] -fix ID group-ID reax/bonds Nevery filename :pre +fix ID group-ID reaxc/bonds Nevery filename :pre ID, group-ID are documented in "fix"_fix.html command reax/bonds = style name of this fix command @@ -21,16 +20,14 @@ filename = name of output file :ul [Examples:] -fix 1 all reax/bonds 100 bonds.tatb fix 1 all reax/c/bonds 100 bonds.reaxc :pre [Description:] -Write out the bond information computed by the ReaxFF potential -specified by "pair_style reax"_pair_reax.html or "pair_style -reax/c"_pair_reaxc.html in the exact same format as the original -stand-alone ReaxFF code of Adri van Duin. The bond information is -written to {filename} on timesteps that are multiples of {Nevery}, +Write out the bond information computed by the ReaxFF potential specified +by "pair_style reax/c"_pair_reaxc.html in the exact same format as the +original stand-alone ReaxFF code of Adri van Duin. The bond information +is written to {filename} on timesteps that are multiples of {Nevery}, including timestep 0. For time-averaged chemical species analysis, please see the "fix reaxc/c/species"_fix_reaxc_species.html command. @@ -94,12 +91,8 @@ more instructions on how to use the accelerated styles effectively. [Restrictions:] -The fix reax/bonds command requires that the "pair_style -reax"_pair_reax.html be invoked. This fix is part of the REAX -package. It is only enabled if LAMMPS was built with that package, -which also requires the REAX library be built and linked with LAMMPS. The fix reax/c/bonds command requires that the "pair_style -reax/c"_pair_reaxc.html be invoked. This fix is part of the +reax/c"_pair_reaxc.html is invoked. This fix is part of the USER-REAXC package. It is only enabled if LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. @@ -109,7 +102,6 @@ To write gzipped bond files, you must compile LAMMPS with the [Related commands:] -"pair_style reax"_pair_reax.html, "pair_style -reax/c"_pair_reaxc.html, "fix reax/c/species"_fix_reaxc_species.html +"pair_style reax/c"_pair_reaxc.html, "fix reax/c/species"_fix_reaxc_species.html [Default:] none diff --git a/doc/src/fix_reaxc_species.txt b/doc/src/fix_reaxc_species.txt index 980384ff34..60fa3a1d70 100644 --- a/doc/src/fix_reaxc_species.txt +++ b/doc/src/fix_reaxc_species.txt @@ -161,7 +161,7 @@ more instructions on how to use the accelerated styles effectively. [Restrictions:] -The fix species currently only works with "pair_style +The "fix reax/c/species" currently only works with "pair_style reax/c"_pair_reaxc.html and it requires that the "pair_style reax/c"_pair_reaxc.html be invoked. This fix is part of the USER-REAXC package. It is only enabled if LAMMPS was built with that @@ -177,8 +177,7 @@ It should be possible to extend it to other reactive pair_styles (such as [Related commands:] -"pair_style reax/c"_pair_reaxc.html, "fix -reax/bonds"_fix_reax_bonds.html +"pair_style reax/c"_pair_reaxc.html, "fix reax/c/bonds"_fix_reaxc_bonds.html [Default:] diff --git a/doc/src/fix_srd.txt b/doc/src/fix_srd.txt index 1cc8dad178..018813c361 100644 --- a/doc/src/fix_srd.txt +++ b/doc/src/fix_srd.txt @@ -117,7 +117,7 @@ Lamda cannot be smaller than 0.6 * hgrid, else an error is generated SRD particles are bounded by Vmax, which is set so that an SRD particle will not advect further than Dmax = 4*lamda in dt_SRD. This means that roughly speaking, Dmax should not be larger than a big -particle diameter, else SRDs may pass thru big particles without +particle diameter, else SRDs may pass through big particles without colliding. A warning is generated if this is the case. Collisions between SRD particles and big particles or walls are diff --git a/doc/src/fix_wall_gran_region.txt b/doc/src/fix_wall_gran_region.txt index 6dcac2c180..d54b3dc009 100644 --- a/doc/src/fix_wall_gran_region.txt +++ b/doc/src/fix_wall_gran_region.txt @@ -77,12 +77,13 @@ exterior surfaces of regions. Regions can either be primitive shapes (block, sphere, cylinder, etc) or combinations of primitive shapes specified via the {union} or {intersect} region styles. These latter styles can be used to -construct particle containers with complex shapes. Regions can also -move dynamically via the "region"_region.html command keywords (move) -and {rotate}, or change their shape by use of variables as inputs to -the "region"_region.html command. If such a region is used with this -fix, then the region surface will move in time in the corresponding -manner. +construct particle containers with complex shapes. + +Regions can also move dynamically via the "region"_region.html command +keywords (move) and {rotate}, or change their shape by use of variables +as inputs to the "region"_region.html command. If such a region is used +with this fix, then the region surface will move in time in the +corresponding manner. NOTE: As discussed on the "region"_region.html command doc page, regions in LAMMPS do not get wrapped across periodic boundaries. It diff --git a/doc/src/fix_wall_reflect.txt b/doc/src/fix_wall_reflect.txt index d43cafbf09..9f787c721f 100644 --- a/doc/src/fix_wall_reflect.txt +++ b/doc/src/fix_wall_reflect.txt @@ -41,7 +41,7 @@ fix top all wall/reflect zhi v_pressdown :pre [Description:] Bound the simulation with one or more walls which reflect particles -in the specified group when they attempt to move thru them. +in the specified group when they attempt to move through them. Reflection means that if an atom moves outside the wall on a timestep by a distance delta (e.g. due to "fix nve"_fix_nve.html), then it is diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt index eb52583dce..3853bb77a9 100644 --- a/doc/src/fixes.txt +++ b/doc/src/fixes.txt @@ -135,7 +135,7 @@ Fixes :h1 fix_qeq_reax fix_qmmm fix_qtb - fix_reax_bonds + fix_reaxc_bonds fix_reaxc_species fix_recenter fix_restrain diff --git a/doc/src/if.txt b/doc/src/if.txt index 513e451034..20caf1a1ef 100644 --- a/doc/src/if.txt +++ b/doc/src/if.txt @@ -107,7 +107,7 @@ print "ALL DONE" :pre Here is an example of a double loop which uses the if and "jump"_jump.html commands to break out of the inner loop when a -condition is met, then continues iterating thru the outer loop. +condition is met, then continues iterating through the outer loop. label loopa variable a loop 5 diff --git a/doc/src/improper_distharm.txt b/doc/src/improper_distharm.txt new file mode 100644 index 0000000000..52815e76aa --- /dev/null +++ b/doc/src/improper_distharm.txt @@ -0,0 +1,53 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +improper_style distharm command :h3 + +[Syntax:] + +improper_style distharm + +[Examples:] + +improper_style distharm +improper_coeff 1 25.0 0.5 :pre + +[Description:] + +The {distharm} improper style uses the potential + +:c,image(Eqs/improper_distharm.jpg) + +where d is the oriented distance between the central atom and the plane formed +by the other three atoms. If the 4 atoms in an improper quadruplet +(listed in the data file read by the "read_data"_read_data.html +command) are ordered I,J,K,L then the L-atom is assumed to be the +central atom. Note that this is different from the convention used +in the improper_style distance. The distance d is oriented and can take +on negative values. This may lead to unwanted behavior if d0 is not equal to zero. + +The following coefficients must be defined for each improper type via +the improper_coeff command as in the example above, or in the data +file or restart files read by the read_data or read_restart commands: + +K (energy/distance^2) +d0 (distance) :ul + +:line + +[Restrictions:] + +This improper style can only be used if LAMMPS was built with the +USER-YAFF package. See the "Build package"_Build_package.html doc +page for more info. + +[Related commands:] + +"improper_coeff"_improper_coeff.html + +[Default:] none diff --git a/doc/src/improper_sqdistharm.txt b/doc/src/improper_sqdistharm.txt new file mode 100644 index 0000000000..7473fd8c5d --- /dev/null +++ b/doc/src/improper_sqdistharm.txt @@ -0,0 +1,54 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +improper_style sqdistharm command :h3 + +[Syntax:] + +improper_style sqdistharm + +[Examples:] + +improper_style sqdistharm +improper_coeff 1 50.0 0.1 :pre + +[Description:] + +The {sqdistharm} improper style uses the potential + +:c,image(Eqs/improper_sqdistharm.jpg) + +where d is the distance between the central atom and the plane formed +by the other three atoms. If the 4 atoms in an improper quadruplet +(listed in the data file read by the "read_data"_read_data.html +command) are ordered I,J,K,L then the L-atom is assumed to be the +central atom. Note that this is different from the convention used +in the improper_style distance. + +The following coefficients must be defined for each improper type via +the improper_coeff command as in the example above, or in the data +file or restart files read by the read_data or read_restart commands: + +K (energy/distance^4) +d0^2 (distance^2) :ul + +Note that d0^2 (in units distance^2) has be provided and not d0. + +:line + +[Restrictions:] + +This improper style can only be used if LAMMPS was built with the +USER-MISC package. See the "Build package"_Build_package.html doc +page for more info. + +[Related commands:] + +"improper_coeff"_improper_coeff.html + +[Default:] none diff --git a/doc/src/improper_style.txt b/doc/src/improper_style.txt index c5e0be8a81..cd72da4d07 100644 --- a/doc/src/improper_style.txt +++ b/doc/src/improper_style.txt @@ -78,11 +78,13 @@ more of (g,i,k,o,t) to indicate which accelerated styles exist. "cossq"_improper_cossq.html - improper with a cosine squared term "cvff"_improper_cvff.html - CVFF improper "distance"_improper_distance.html - improper based on distance between atom planes +"distharm"_improper_distharm.html - improper that is harmonic in the out-of-plane distance "fourier"_improper_fourier.html - improper with multiple cosine terms "harmonic"_improper_harmonic.html - harmonic improper "inversion/harmonic"_improper_inversion_harmonic.html - harmonic improper with Wilson-Decius out-of-plane definition "ring"_improper_ring.html - improper which prevents planar conformations "umbrella"_improper_umbrella.html - DREIDING improper :ul +"sqdistharm"_improper_sqdistharm.html - improper that is harmonic in the square of the out-of-plane distance :line diff --git a/doc/src/impropers.txt b/doc/src/impropers.txt index ca6c839c95..ce829197fe 100644 --- a/doc/src/impropers.txt +++ b/doc/src/impropers.txt @@ -9,6 +9,7 @@ Improper Styles :h1 improper_cossq improper_cvff improper_distance + improper_distharm improper_fourier improper_harmonic improper_hybrid @@ -16,6 +17,7 @@ Improper Styles :h1 improper_none improper_ring improper_umbrella + improper_sqdistharm improper_zero END_RST --> diff --git a/doc/src/jump.txt b/doc/src/jump.txt index 2e26d32c40..5bda178515 100644 --- a/doc/src/jump.txt +++ b/doc/src/jump.txt @@ -100,7 +100,7 @@ print "ALL DONE" :pre Here is an example of a double loop which uses the if and "jump"_jump.html commands to break out of the inner loop when a -condition is met, then continues iterating thru the outer loop. +condition is met, then continues iterating through the outer loop. label loopa variable a loop 5 diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt index 049c3aa558..e1f799a6c9 100644 --- a/doc/src/kspace_style.txt +++ b/doc/src/kspace_style.txt @@ -370,8 +370,7 @@ of these styles. All of the kspace styles are part of the KSPACE package. They are only enabled if LAMMPS was built with that package. See the "Build -package"_Build_package.html doc page for more info. Note that the -KSPACE package is installed by default. +package"_Build_package.html doc page for more info. For MSM, a simulation must be 3d and one can use any combination of periodic, non-periodic, or shrink-wrapped boundaries (specified using diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 3ec314e09e..198e234f0c 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -1,5 +1,5 @@ #HTMLDOC 1.8.28 --t pdf14 -f "../Manual.pdf" --book --toclevels 4 --no-numbered --toctitle "Table of Contents" --title --textcolor #000000 --linkcolor #0000ff --linkstyle plain --bodycolor #ffffff --size Universal --left 1.00in --right 0.50in --top 0.50in --bottom 0.50in --header .t. --header1 ... --footer ..1 --nup 1 --tocheader .t. --tocfooter ..i --portrait --color --no-pscommands --no-xrxcomments --compression=9 --jpeg=0 --fontsize 11.0 --fontspacing 1.2 --headingfont Sans --bodyfont Serif --headfootsize 11.0 --headfootfont Sans-Bold --charset iso-8859-15 --links --embedfonts --pagemode document --pagelayout single --firstpage c1 --pageeffect none --pageduration 10 --effectduration 1.0 --no-encryption --permissions all --owner-password "" --user-password "" --browserwidth 680 --no-strict --no-overflow +-t pdf14 -f "Manual.pdf" --book --toclevels 4 --no-numbered --toctitle "Table of Contents" --title --textcolor #000000 --linkcolor #0000ff --linkstyle plain --bodycolor #ffffff --size Universal --left 1.00in --right 0.50in --top 0.50in --bottom 0.50in --header .t. --header1 ... --footer ..1 --nup 1 --tocheader .t. --tocfooter ..i --portrait --color --no-pscommands --no-xrxcomments --compression=9 --jpeg=0 --fontsize 11.0 --fontspacing 1.2 --headingfont Sans --bodyfont Serif --headfootsize 11.0 --headfootfont Sans-Bold --charset iso-8859-15 --links --embedfonts --pagemode document --pagelayout single --firstpage c1 --pageeffect none --pageduration 10 --effectduration 1.0 --no-encryption --permissions all --owner-password "" --user-password "" --browserwidth 680 --no-strict --no-overflow Manual.html Intro.html Intro_overview.html @@ -150,6 +150,7 @@ dielectric.html dimension.html displace_atoms.html dump.html +dump_adios.html dump_h5md.html dump_image.html dump_modify.html @@ -157,6 +158,7 @@ dump_molfile.html dump_netcdf.html dump_vtk.html dump_cfg_uef.html +dynamical_matrix.html echo.html group.html group2ndx.html @@ -356,7 +358,7 @@ fix_qeq_comb.html fix_qeq_reax.html fix_qmmm.html fix_qtb.html -fix_reax_bonds.html +fix_reaxc_bonds.html fix_reaxc_species.html fix_recenter.html fix_restrain.html @@ -585,6 +587,7 @@ pair_kim.html pair_kolmogorov_crespi_full.html pair_kolmogorov_crespi_z.html pair_lcbop.html +pair_lebedeva_z.html pair_line_lj.html pair_list.html pair_lj.html @@ -594,16 +597,18 @@ pair_lj_expand.html pair_lj_long.html pair_lj_smooth.html pair_lj_smooth_linear.html -pair_lj_soft.html +pair_fep_soft.html +pair_lj_switch3_coulgauss.html pair_lubricate.html pair_lubricateU.html pair_mdf.html -pair_meam.html +pair_meamc.html pair_meam_spline.html pair_meam_sw_spline.html pair_meso.html pair_mgpt.html pair_mie.html +pair_mm3_switch3_coulgauss.html pair_momb.html pair_morse.html pair_multi_lucy.html @@ -617,7 +622,6 @@ pair_peri.html pair_polymorphic.html pair_python.html pair_quip.html -pair_reax.html pair_reaxc.html pair_resquared.html pair_sdk.html @@ -668,6 +672,7 @@ bond_harmonic_shift.html bond_harmonic_shift_cut.html bond_hybrid.html bond_morse.html +bond_mm3.html bond_none.html bond_nonlinear.html bond_oxdna.html @@ -687,11 +692,13 @@ angle_cosine_periodic.html angle_cosine_shift.html angle_cosine_shift_exp.html angle_cosine_squared.html +angle_cross.html angle_dipole.html angle_fourier.html angle_fourier_simple.html angle_harmonic.html angle_hybrid.html +angle_mm3.html angle_none.html angle_quartic.html angle_sdk.html @@ -725,6 +732,7 @@ improper_class2.html improper_cossq.html improper_cvff.html improper_distance.html +improper_distharm.html improper_fourier.html improper_harmonic.html improper_hybrid.html @@ -732,6 +740,7 @@ improper_inversion_harmonic.html improper_none.html improper_ring.html improper_umbrella.html +improper_sqdistharm.html improper_zero.html lammps_commands_kspace.html diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt index ffda749ec5..00de86c5f5 100644 --- a/doc/src/minimize.txt +++ b/doc/src/minimize.txt @@ -82,12 +82,12 @@ coordinates: where the first term is the sum of all non-bonded "pairwise interactions"_pair_style.html including "long-range Coulombic -interactions"_kspace_style.html, the 2nd thru 5th terms are +interactions"_kspace_style.html, the 2nd through 5th terms are "bond"_bond_style.html, "angle"_angle_style.html, "dihedral"_dihedral_style.html, and "improper"_improper_style.html interactions respectively, and the last term is energy due to "fixes"_fix.html which can act as constraints or apply force to atoms, -such as thru interaction with a wall. See the discussion below about +such as through interaction with a wall. See the discussion below about how fix commands affect minimization. The starting point for the minimization is the current configuration diff --git a/doc/src/next.txt b/doc/src/next.txt index aefb2ca594..3f43b1b752 100644 --- a/doc/src/next.txt +++ b/doc/src/next.txt @@ -79,7 +79,7 @@ and after such a LAMMPS run. Here is an example of running a series of simulations using the next command with an {index}-style variable. If this input script is named in.polymer, 8 simulations would be run using data files from -directories run1 thru run8. +directories run1 through run8. variable d index run1 run2 run3 run4 run5 run6 run7 run8 shell cd $d @@ -114,7 +114,7 @@ jump in.script :pre Here is an example of a double loop which uses the "if"_if.html and "jump"_jump.html commands to break out of the inner loop when a -condition is met, then continues iterating thru the outer loop. +condition is met, then continues iterating through the outer loop. label loopa variable a loop 5 diff --git a/doc/src/pair_buck_long.txt b/doc/src/pair_buck_long.txt index 7f3a959ad6..ff27f6b005 100644 --- a/doc/src/pair_buck_long.txt +++ b/doc/src/pair_buck_long.txt @@ -154,8 +154,7 @@ details. This style is part of the KSPACE package. It is only enabled if LAMMPS was built with that package. See the "Build -package"_Build_package.html doc page for more info. Note that the -KSPACE package is installed by default. +package"_Build_package.html doc page for more info. [Related commands:] diff --git a/doc/src/pair_charmm.txt b/doc/src/pair_charmm.txt index 7f0104266c..f5344b752f 100644 --- a/doc/src/pair_charmm.txt +++ b/doc/src/pair_charmm.txt @@ -249,8 +249,7 @@ All the styles with {coul/charmm} or {coul/charmmfsh} styles are part of the MOLECULE package. All the styles with {coul/long} style are part of the KSPACE package. They are only enabled if LAMMPS was built with those packages. See the "Build package"_Build_package.html doc -page for more info. Note that the MOLECULE and KSPACE packages are -installed by default. +page for more info. [Related commands:] diff --git a/doc/src/pair_class2.txt b/doc/src/pair_class2.txt index 5fc42e78f9..8d4aa48602 100644 --- a/doc/src/pair_class2.txt +++ b/doc/src/pair_class2.txt @@ -99,6 +99,14 @@ cutoff distance. :line +A version of these styles with a soft core, {lj/cut/soft}, suitable for use in +free energy calculations, is part of the USER-FEP package and is documented with +the "pair_fep_soft"_pair_fep_soft.html styles. The version with soft core is +only available if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +:line + Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available @@ -159,7 +167,7 @@ package"_Build_package.html doc page for more info. [Related commands:] -"pair_coeff"_pair_coeff.html +"pair_coeff"_pair_coeff.html, "pair_fep_soft"_pair_fep_soft.html [Default:] none diff --git a/doc/src/pair_lj_soft.txt b/doc/src/pair_fep_soft.txt similarity index 51% rename from doc/src/pair_lj_soft.txt rename to doc/src/pair_fep_soft.txt index 4e400d1c0a..d5e848cd1e 100644 --- a/doc/src/pair_lj_soft.txt +++ b/doc/src/pair_fep_soft.txt @@ -16,18 +16,21 @@ pair_style lj/cut/tip4p/long/soft command :h3 pair_style lj/cut/tip4p/long/soft/omp command :h3 pair_style lj/charmm/coul/long/soft command :h3 pair_style lj/charmm/coul/long/soft/omp command :h3 -pair_style coul/cut/soft command :h3 +pair_style lj/class2/soft command :h3 +pair_style lj/class2/coul/cut/soft command :h3 +pair_style lj/class2/coul/long/soft command :h3 + pair_style coul/cut/soft command :h3 pair_style coul/cut/soft/omp command :h3 pair_style coul/long/soft command :h3 pair_style coul/long/soft/omp command :h3 pair_style tip4p/long/soft command :h3 pair_style tip4p/long/soft/omp command :h3 - +pair_style morse/soft command :h3 [Syntax:] pair_style style args :pre -style = {lj/cut/soft} or {lj/cut/coul/cut/soft} or {lj/cut/coul/long/soft} or {lj/cut/tip4p/long/soft} or {lj/charmm/coul/long/soft} or {coul/cut/soft} or {coul/long/soft} or {tip4p/long/soft} +style = {lj/cut/soft} or {lj/cut/coul/cut/soft} or {lj/cut/coul/long/soft} or {lj/cut/tip4p/long/soft} or {lj/charmm/coul/long/soft} or {lj/class2/soft} or {lj/class2/coul/cut/soft} or {lj/class2/coul/long/soft} or {coul/cut/soft} or {coul/long/soft} or {tip4p/long/soft} or {morse/soft} args = list of arguments for a particular style :ul {lj/cut/soft} args = n alpha_lj cutoff n, alpha_LJ = parameters of soft-core potential @@ -51,6 +54,17 @@ args = list of arguments for a particular style :ul n, alpha_LJ, alpha_C = parameters of the soft-core potential inner, outer = global switching cutoffs for LJ (and Coulombic if only 5 args) cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 5 args) + {lj/class2/soft} args = n alpha_lj cutoff + n, alpha_LJ = parameters of soft-core potential + cutoff = global cutoff for Lennard-Jones interactions (distance units) + {lj/class2/coul/cut/soft} args = n alpha_LJ alpha_C cutoff (cutoff2) + n, alpha_LJ, alpha_C = parameters of soft-core potential + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + {lj/class2/coul/long/soft} args = n alpha_LJ alpha_C cutoff (cutoff2) + n, alpha_LJ, alpha_C = parameters of soft-core potential + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) {coul/cut/soft} args = n alpha_C cutoff n, alpha_C = parameters of the soft-core potential cutoff = global cutoff for Coulomb interactions (distance units) @@ -63,6 +77,10 @@ args = list of arguments for a particular style :ul qdist = distance from O atom to massless charge (distance units) n, alpha_C = parameters of the soft-core potential cutoff = global cutoff for Coulomb interactions (distance units) + {morse/soft} args = n lf cutoff + n = soft-core parameter + lf = transformation range is lf < lambda < 1 + cutoff = global cutoff for Morse interactions (distance units) :pre [Examples:] @@ -93,6 +111,12 @@ pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 9.0 pair_coeff * * 0.28 3.1 1.0 pair_coeff 1 1 0.28 3.1 1.0 0.14 3.1 :pre +pair_style lj/class2/coul/long/soft 2.0 0.5 10.0 9.5 +pair_style lj/class2/coul/long/soft 2.0 0.5 10.0 9.5 9.5 +pair_coeff * * 0.28 3.1 1.0 +pair_coeff 1 1 0.28 3.1 0.0 10.0 +pair_coeff 1 1 0.28 3.1 0.0 10.0 9.5 :pre + pair_style coul/long/soft 1.0 10.0 9.5 pair_coeff * * 1.0 pair_coeff 1 1 1.0 9.5 :pre @@ -101,17 +125,31 @@ pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8 pair_coeff * * 1.0 pair_coeff 1 1 1.0 9.5 :pre +pair_style morse/soft 4 0.9 10.0 +pair_coeff * * 100.0 2.0 1.5 1.0 +pair_coeff 1 1 100.0 2.0 1.5 1.0 3.0 :pre + [Description:] -The {lj/cut/soft} style and sub-styles compute the 12/6 Lennard-Jones -and Coulomb potential modified by a soft core, in order to avoid -singularities during free energy calculations when sites are created -or annihilated "(Beutler)"_#Beutler, +These pair styles have a soft repulsive core, tunable by a parameter lambda, +in order to avoid singularities during free energy calculations when sites are +created or annihilated "(Beutler)"_#Beutler. When lambda tends to 0 the pair +interaction vanishes with a soft repulsive core. When lambda tends to 1, the pair +interaction approaches the normal, non-soft potential. These pair styles +are suited for "alchemical" free energy calculations using the "fix +adapt/fep"_fix_adapt_fep.html and "compute fep"_compute_fep.html commands. + +The {lj/cut/soft} style and related sub-styles compute the 12-6 Lennard-Jones +and Coulomb potentials modified by a soft core, with the functional form :c,image(Eqs/pair_lj_soft.jpg) -Coulomb interactions are also damped with a soft core at short -distance, +The {lj/class2/soft} style is a 9-6 potential with the exponent of the +denominator of the first term in brackets taking the value 1.5 instead of 2 +(other details differ, see the form of the potential in +"pair_class2"_pair_class2.html). + +Coulomb interactions can also be damped with a soft core at short distance, :c,image(Eqs/pair_coul_soft.jpg) @@ -119,34 +157,32 @@ In the Coulomb part C is an energy-conversion constant, q_i and q_j are the charges on the 2 atoms, and epsilon is the dielectric constant which can be set by the "dielectric"_dielectric.html command. -The coefficient lambda is an activation parameter. When lambda = 1 the -pair potential is identical to a Lennard-Jones term or a Coulomb term -or a combination of both. When lambda = 0 the interactions are -deactivated. The transition between these two extrema is smoothed by a -soft repulsive core in order to avoid singularities in potential -energy and forces when sites are created or annihilated and can overlap -"(Beutler)"_#Beutler. +The coefficient lambda is an activation parameter. When lambda = 1 the pair +potential is identical to a Lennard-Jones term or a Coulomb term or a +combination of both. When lambda = 0 the interactions are deactivated. The +transition between these two extrema is smoothed by a soft repulsive core in +order to avoid singularities in potential energy and forces when sites are +created or annihilated and can overlap "(Beutler)"_#Beutler. The parameters n, alpha_LJ and alpha_C are set in the -"pair_style"_pair_style.html command, before the cutoffs. Usual -choices for the exponent are n = 2 or n = 1. For the remaining -coefficients alpha_LJ = 0.5 and alpha_C = 10 Angstrom^2 are -appropriate choices. Plots of the LJ and Coulomb terms are shown -below, for lambda ranging from 1 to 0 every 0.1. +"pair_style"_pair_style.html command, before the cutoffs. Usual choices for the +exponent are n = 2 or n = 1. For the remaining coefficients alpha_LJ = 0.5 and +alpha_C = 10 Angstrom^2 are appropriate choices. Plots of the 12/6 LJ and +Coulomb terms are shown below, for lambda ranging from 1 to 0 every 0.1. :image(JPG/lj_soft.jpg),image(JPG/coul_soft.jpg) :c -For the {lj/cut/coul/cut/soft} or {lj/cut/coul/long/soft} pair styles, -the following coefficients must be defined for each pair of atoms -types via the "pair_coeff"_pair_coeff.html command as in the examples -above, or in the data file or restart files read by the -"read_data"_read_data.html or "read_restart"_read_restart.html -commands, or by mixing as described below: +For the {lj/cut/coul/cut/soft} or {lj/cut/coul/long/soft} pair styles, as well +as for the equivalent {class2} versions, the following coefficients must be +defined for each pair of atoms types via the "pair_coeff"_pair_coeff.html +command as in the examples above, or in the data file or restart files read by +the "read_data"_read_data.html or "read_restart"_read_restart.html commands, or +by mixing as described below: epsilon (energy units) sigma (distance units) -lambda (activation parameter between 0 and 1) +lambda (activation parameter, between 0 and 1) cutoff1 (distance units) cutoff2 (distance units) :ul @@ -160,24 +196,29 @@ since it has no Coulombic terms. For the {coul/cut/soft} and {coul/long/soft} only lambda and the optional cutoff2 are to be specified. -Style {lj/cut/tip4p/long/soft} implements a soft-core version of the -TIP4P water model. The usage of this pair style is documented in the -"pair_lj"_pair_lj.html styles. The soft-core version introduces the -lambda parameter to the list of arguments, after epsilon and sigma in -the "pair_coeff"_pair_coeff.html command. The parameters n, alpha_LJ -and alpha_C are set in the "pair_style"_pair_style.html command, -before the cutoffs. +Style {lj/cut/tip4p/long/soft} implements a soft-core version of the TIP4P water +model. The usage of the TIP4P pair style is documented in the +"pair_lj"_pair_lj.html styles. In the soft version the parameters n, alpha_LJ +and alpha_C are set in the "pair_style"_pair_style.html command, after the +specific parameters of the TIP4P water model and before the cutoffs. The +activation parameter lambda is supplied as an argument of the the +"pair_coeff"_pair_coeff.html command, after epsilon and sigma and before the +optional cutoffs. -Style {lj/charmm/coul/long/soft} implements a soft-core version of the -CHARMM version of LJ interactions with an additional switching -function S(r) that ramps the energy and force smoothly to zero between -an inner and outer cutoff. The usage of this pair style is documented -in the "pair_charmm"_pair_charmm.html styles. The soft-core version -introduces the lambda parameter to the list of arguments, after -epsilon and sigma in the "pair_coeff"_pair_coeff.html command (and -before the optional eps14 and sigma14). The parameters n, -alpha_LJ and alpha_C are set in the "pair_style"_pair_style.html -command, before the cutoffs. +Style {lj/charmm/coul/long/soft} implements a soft-core version of the modified +12-6 LJ potential used in CHARMM and documented in the +"pair_lj_charmm"_pair_charmm.html style. In the soft version the parameters n, +alpha_LJ and alpha_C are set in the "pair_style"_pair_style.html command, before +the global cutoffs. The activation parameter lambda is introduced as an argument +of the the "pair_coeff"_pair_coeff.html command, after epsilon and sigma and +before the optional eps14 and sigma14. + +Style {lj/class2/soft} implements a soft-core version of the 9-6 potential in +"pair_class2"_pair_class2.html. In the soft version the parameters n, alpha_LJ +and alpha_C are set in the "pair_style"_pair_style.html command, before the +global cutoffs. The activation parameter lambda is introduced as an argument of +the the "pair_coeff"_pair_coeff.html command, after epsilon and sigma and before +the optional cutoffs. The {coul/cut/soft}, {coul/long/soft} and {tip4p/long/soft} sub-styles are designed to be combined with other pair potentials via the @@ -189,7 +230,7 @@ occur. These sub-styles are suitable to represent charges embedded in the Lennard-Jones radius of another site (for example hydrogen atoms in several water models). -NOTES: When using the soft-core Coulomb potentials with long-range +NOTE: When using the soft-core Coulomb potentials with long-range solvers ({coul/long/soft}, {lj/cut/coul/long/soft}, etc.) in a free energy calculation in which sites holding electrostatic charges are being created or annihilated (using "fix adapt/fep"_fix_adapt_fep.html @@ -202,6 +243,31 @@ Waals site is present during the free-energy route, thus avoiding overlap of the charges. Examples are provided in the LAMMPS source directory tree, under examples/USER/fep. +NOTE: To avoid division by zero do not set sigma = 0 in the {lj/cut/soft} and +related styles; use the lambda parameter instead to activate/deactivate +interactions, or use epsilon = 0 and sigma = 1. Alternatively, when sites do not +interact though the Lennard-Jones term the {coul/long/soft} or similar sub-style +can be used via the "pair_style hybrid/overlay"_pair_hybrid.html command. + +:line + +The {morse/soft} variant modifies the "pair_morse"_pair_morse.html style at +short range to have a soft core. The functional form differs from that of the +{lj/soft} styles, and is instead given by: + +:c,image(Eqs/pair_morse_soft.jpg) + +The {morse/soft} style requires the following pair coefficients: + +D0 (energy units) +alpha (1/distance units) +r0 (distance units) +lambda (unitless, between 0.0 and 1.0) +cutoff (distance units) :ul + +The last coefficient is optional. If not specified, the global morse cutoff is +used. + :line Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are @@ -228,40 +294,57 @@ instructions on how to use the accelerated styles effectively. [Mixing, shift, tail correction, restart info]: -For atom type pairs I,J and I != J, the epsilon and sigma coefficients -and cutoff distance for this pair style can be mixed. -The default mix value is {geometric}. See the "pair_modify" command -for details. +The different versions of the {lj/cut/soft} pair styles support mixing. For atom +type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff +distance for these pair style can be mixed. The default mix value is +{geometric} for 12-6 styles. -These pair styles support the "pair_modify"_pair_modify.html shift -option for the energy of the Lennard-Jones portion of the pair +The mixing rule for epsilon and sigma for {lj/class2/soft} 9-6 potentials is to use the +{sixthpower} formulas. The "pair_modify mix"_pair_modify.html setting is thus +ignored for class2 potentials for epsilon and sigma. However it is still +followed for mixing the cutoff distance. See the "pair_modify"_pair_modify.html +command for details. + +The {morse/soft} pair style does not support mixing. Thus, coefficients for all +LJ pairs must be specified explicitly. + +All of the pair styles with soft core support the "pair_modify"_pair_modify.html +shift option for the energy of the Lennard-Jones portion of the pair interaction. -These pair styles support the "pair_modify"_pair_modify.html tail -option for adding a long-range tail correction to the energy and -pressure for the Lennard-Jones portion of the pair interaction. +The different versions of the {lj/cut/soft} pair styles support the +"pair_modify"_pair_modify.html tail option for adding a long-range tail +correction to the energy and pressure for the Lennard-Jones portion of the pair +interaction. -These pair styles write information to "binary restart -files"_restart.html, so pair_style and pair_coeff commands do not need -to be specified in an input script that reads a restart file. +NOTE: The analytical form of the tail corrections for energy and pressure used +in the {lj/cut/soft} potentials are approximate, being identical to that of the +corresponding non-soft potentials scaled by a factor lambda^n. The errors due to +this approximation should be negligible. For example, for a cutoff of 2.5 sigma +this approximation leads to maximum relative errors in tail corrections of the +order of 1e-4 for energy and virial (alpha_LJ = 0.5, n = 2). The error vanishes +when lambda approaches 0 or 1. Note that these are the errors affecting the +long-range tail (itself a correction to the interaction energy) which includes +other approximations, namely that the system is homogeneous (local density equal +the average density) beyond the cutoff. + +The {morse/soft} pair style does not support the "pair_modify"_pair_modify.html +tail option for adding long-range tail corrections to energy and pressure. + +All of these pair styles write information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. :line [Restrictions:] -To avoid division by zero do not set sigma = 0; use the lambda -parameter instead to activate/deactivate interactions, or use -epsilon = 0 and sigma = 1. Alternatively, when sites do not -interact though the Lennard-Jones term the {coul/long/soft} or -similar sub-style can be used via the -"pair_style hybrid/overlay"_pair_hybrid.html command. - -:line - -All of the plain {soft} pair styles are part of the USER-FEP package. -The {long} styles also requires the KSPACE package to be installed. -They are only enabled if LAMMPS was built with those packages. See -the "Build package"_Build_package.html doc page for more info. +The pair styles with soft core are only enabled if LAMMPS was built with the +USER-FEP package. The {long} versions also require the KSPACE package to be +installed. The soft {tip4p} versions also require the MOLECULE package to be +installed. These styles are only enabled if LAMMPS was built with those +packages. See the "Build package"_Build_package.html doc page for more +info. [Related commands:] diff --git a/doc/src/pair_hybrid.txt b/doc/src/pair_hybrid.txt index 59af479b9f..4467ac1d51 100644 --- a/doc/src/pair_hybrid.txt +++ b/doc/src/pair_hybrid.txt @@ -70,15 +70,10 @@ other pairwise potential for several different atom type pairs in your model, then you should just list the sub-style once and use the pair_coeff command to assign parameters for the different type pairs. -NOTE: There are two exceptions to this option to list an individual -pair style multiple times. The first is for pair styles implemented -as Fortran libraries: "pair_style meam"_pair_meam.html and "pair_style -reax"_pair_reax.html ("pair_style reax/c"_pair_reaxc.html is OK). -This is because unlike a C++ class, they can not be instantiated -multiple times, due to the manner in which they were coded in Fortran. -The second is for GPU-enabled pair styles in the GPU package. This is -b/c the GPU package also currently assumes that only one instance of a -pair style is being used. +NOTE: There is one exception to this option to list an individual +pair style multiple times: GPU-enabled pair styles in the GPU package. +This is because the GPU package currently assumes that only one +instance of a pair style is being used. In the pair_coeff commands, the name of a pair style must be added after the I,J type specification, with the remaining coefficients diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt index a8d74dca0f..76dda14ec6 100644 --- a/doc/src/pair_ilp_graphene_hbn.txt +++ b/doc/src/pair_ilp_graphene_hbn.txt @@ -10,7 +10,7 @@ pair_style ilp/graphene/hbn command :h3 [Syntax:] -pair_style hybrid/overlay ilp/graphene/hbn cutoff tap_flag :pre +pair_style \[hybrid/overlay ...\] ilp/graphene/hbn cutoff tap_flag :pre cutoff = global cutoff (distance units) tap_flag = 0/1 to turn off/on the taper function @@ -110,6 +110,7 @@ units, if your simulation does not use {metal} units. "pair_style hybrid/overlay"_pair_hybrid.html, "pair_style pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html, "pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html, +"pair_style pair_lebedeva_z"_pair_lebedeva_z.html, "pair_style pair_coul_shield"_pair_coul_shield.html. [Default:] tap_flag = 1 diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt index e1bde4f10e..c5d42403e3 100644 --- a/doc/src/pair_kim.txt +++ b/doc/src/pair_kim.txt @@ -10,18 +10,13 @@ pair_style kim command :h3 [Syntax:] -pair_style kim virialmode model printflag :pre +pair_style kim model :pre -virialmode = KIMvirial or LAMMPSvirial model = name of KIM model (potential) -printflag = 1/0 do or do not print KIM descriptor file, optional :ul [Examples:] -pair_style kim KIMvirial model_Ar_P_Morse -pair_coeff * * Ar Ar :pre - -pair_style kim KIMvirial model_Ar_P_Morse 1 +pair_style kim ex_model_Ar_P_LJ pair_coeff * * Ar Ar :pre [Description:] @@ -36,14 +31,10 @@ element or alloy and set of parameters, e.g. EAM for Cu with a specific EAM potential file. See the current list of "KIM model -drivers"_https://openkim.org/kim-items/model-drivers/alphabetical. +drivers"_https://openkim.org/browse/model-drivers/alphabetical. See the current list of all "KIM -models"_https://openkim.org/kim-items/models/by-model-drivers - -See the list of "example KIM models"_https://openkim.org/kim-api which -are included in the KIM library by default, in the "What is in the KIM -API source package?" section. +models"_https://openkim.org/browse/models/by-model-drivers To use this pair style, you must first download and install the KIM API library from the "OpenKIM website"_https://openkim.org. The KIM @@ -51,25 +42,19 @@ section of the "Packages details"_Packages_details.html doc page has instructions on how to do this with a simple make command, when building LAMMPS. -See the examples/kim dir for an input script that uses a KIM model -(potential) for Lennard-Jones. +See the examples/kim dir for an input script that uses a KIM model (potential) +for Lennard-Jones. Note, for this example input script, the example models +shipped with with kim-api package must be installed. See the "Build +package"_Build_package.html section and the ./lib/kim/README for details +on how to build LAMMSPS with the kim-api and how to install the example models. :line -The argument {virialmode} determines how the global virial is -calculated. If {KIMvirial} is specified, the KIM model performs the -global virial calculation (if it knows how). If {LAMMPSvirial} is -specified, LAMMPS computes the global virial using its fdotr mechanism. - The argument {model} is the name of the KIM model for a specific potential as KIM defines it. In principle, LAMMPS can invoke any KIM model. You should get an error or warning message from either LAMMPS or KIM if there is an incompatibility. -The argument {printflag} is optional. If it is set to a non-zero -value then a KIM descriptor file is printed when KIM is invoked. This -can be useful for debugging. The default is to not print this file. - Only a single pair_coeff command is used with the {kim} style which specifies the mapping of LAMMPS atom types to KIM elements. This is done by specifying N additional arguments after the * * in the @@ -86,18 +71,14 @@ pair_coeff * * Si Si Si C :pre The 1st 2 arguments must be * * so as to span all LAMMPS atom types. The first three Si arguments map LAMMPS atom types 1,2,3 to Si as defined within KIM. The final C argument maps LAMMPS atom type 4 to C -as defined within KIM. If a mapping value is specified as NULL, the -mapping is not performed. This can only be used when a {kim} -potential is used as part of the {hybrid} pair style. The NULL values -are placeholders for atom types that will be used with other -potentials. +as defined within KIM. :line In addition to the usual LAMMPS error messages, the KIM library itself may generate errors, which should be printed to the screen. In this case it is also useful to check the kim.log file for additional error -information. This file kim.log should be generated in the same +information. The file kim.log should be generated in the same directory where LAMMPS is running. To download, build, and install the KIM library on your system, see @@ -130,7 +111,7 @@ LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. This current version of pair_style kim is compatible with the -kim-api package version 1.6.0 and higher. +kim-api package version 2.0.0 and higher. [Related commands:] diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt index a13825abe5..6d76a24bdb 100644 --- a/doc/src/pair_kolmogorov_crespi_full.txt +++ b/doc/src/pair_kolmogorov_crespi_full.txt @@ -100,6 +100,7 @@ units. "pair_coeff"_pair_coeff.html, "pair_none"_pair_none.html, "pair_style hybrid/overlay"_pair_hybrid.html, +"pair_style pair_lebedeva_z"_pair_lebedeva_z.html, "pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, "pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html. diff --git a/doc/src/pair_kolmogorov_crespi_z.txt b/doc/src/pair_kolmogorov_crespi_z.txt index a494c927b8..aabb3460e7 100644 --- a/doc/src/pair_kolmogorov_crespi_z.txt +++ b/doc/src/pair_kolmogorov_crespi_z.txt @@ -10,7 +10,7 @@ pair_style kolmogorov/crespi/z command :h3 [Syntax:] -pair_style hybrid/overlay kolmogorov/crespi/z cutoff :pre +pair_style \[hybrid/overlay ...\] kolmogorov/crespi/z cutoff :pre [Examples:] @@ -56,9 +56,12 @@ package"_Build_package.html doc page for more info. [Related commands:] -"pair_coeff"_pair_coeff.html -"pair_none"_pair_none.html -"pair_style hybrid/overlay"_pair_hybrid.html +"pair_coeff"_pair_coeff.html, +"pair_none"_pair_none.html, +"pair_style hybrid/overlay"_pair_hybrid.html, +"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html. +"pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html, +"pair_style lebedeva/z"_pair_lebedeva_z.html [Default:] none diff --git a/doc/src/pair_lebedeva_z.txt b/doc/src/pair_lebedeva_z.txt new file mode 100644 index 0000000000..9eab56d0d9 --- /dev/null +++ b/doc/src/pair_lebedeva_z.txt @@ -0,0 +1,66 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style lebedeva/z command :h3 + +[Syntax:] + +pair_style \[hybrid/overlay ...\] lebedeva/z cutoff :pre + +[Examples:] + +pair_style hybrid/overlay lebedeva/z 20.0 +pair_coeff * * none +pair_coeff 1 2 lebedeva/z CC.Lebedeva C C :pre + +pair_style hybrid/overlay rebo lebedeva/z 14.0 +pair_coeff * * rebo CH.airebo C C +pair_coeff 1 2 lebedeva/z CC.Lebedeva C C :pre + +[Description:] + +The {lebedeva/z} style computes the Lebedeva interaction +potential as described in "(Lebedeva et al.)"_#Leb01. An important simplification is made, +which is to take all normals along the z-axis. + +:c,image(Eqs/pair_lebedeva.png) + +It is important to have a sufficiently large cutoff to ensure smooth forces. +Energies are shifted so that they go continuously to zero at the cutoff assuming +that the exponential part of {Vij} (first term) decays sufficiently fast. +This shift is achieved by the last term in the equation for {Vij} above. + +The parameter file (e.g. CC.Lebedeva), is intended for use with metal +"units"_units.html, with energies in meV. An additional parameter, {S}, +is available to facilitate scaling of energies. + +This potential must be used in combination with hybrid/overlay. +Other interactions can be set to zero using pair_style {none}. + +[Restrictions:] + +This fix is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html, +"pair_style none"_pair_none.html, +"pair_style hybrid/overlay"_pair_hybrid.html, +"pair_style ilp/graphene/hbd"_pair_ilp_graphene_hbn.html, +"pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, +"pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html. + +[Default:] none + +:line + +:link(Leb01) +[(Lebedeva et al.)] I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik, B. V. Potapkin, Phys. Rev. B, 84, 245437 (2011) + diff --git a/doc/src/pair_lj.txt b/doc/src/pair_lj.txt index 40730d67a7..8dce8383e5 100644 --- a/doc/src/pair_lj.txt +++ b/doc/src/pair_lj.txt @@ -260,6 +260,14 @@ pair_style command. :line +A version of these styles with a soft core, {lj/cut/soft}, suitable for use in +free energy calculations, is part of the USER-FEP package and is documented with +the "pair_fep_soft"_pair_fep_soft.html styles. The version with soft core is +only available if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +:line + Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available @@ -321,8 +329,7 @@ The {lj/cut/coul/long} and {lj/cut/tip4p/long} styles are part of the KSPACE package. The {lj/cut/tip4p/cut} style is part of the MOLECULE package. These styles are only enabled if LAMMPS was built with those packages. See the "Build package"_Build_package.html doc page for -more info. Note that the KSPACE and MOLECULE packages are installed -by default. +more info. [Related commands:] diff --git a/doc/src/pair_lj_long.txt b/doc/src/pair_lj_long.txt index 9f95fc0347..4e8410d062 100644 --- a/doc/src/pair_lj_long.txt +++ b/doc/src/pair_lj_long.txt @@ -154,6 +154,14 @@ specified in the pair_style command. :line +A version of these styles with a soft core, {lj/cut/soft}, suitable for use in +free energy calculations, is part of the USER-FEP package and is documented with +the "pair_fep_soft"_pair_fep_soft.html styles. The version with soft core is +only available if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +:line + Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available @@ -211,8 +219,7 @@ different levels of the rRESPA hierarchy. See the These styles are part of the KSPACE package. They are only enabled if LAMMPS was built with that package. See the "Build -package"_Build_package.html doc page for more info. Note that the -KSPACE package is installed by default. +package"_Build_package.html doc page for more info. [Related commands:] diff --git a/doc/src/pair_lj_switch3_coulgauss.txt b/doc/src/pair_lj_switch3_coulgauss.txt new file mode 100644 index 0000000000..1277cff9aa --- /dev/null +++ b/doc/src/pair_lj_switch3_coulgauss.txt @@ -0,0 +1,86 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style lj/switch3/coulgauss/long command :h3 + +[Syntax:] + +pair_style style args :pre + +style = {lj/switch3/coulgauss/long} +args = list of arguments for a particular style :ul + {lj/switch3/coulgauss/long} args = cutoff (cutoff2) width + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + width = width parameter of the smoothing function (distance units) :pre + +[Examples:] + +pair_style lj/switch3/coulgauss/long 12.0 3.0 +pair_coeff 1 0.2 2.5 1.2 :pre + +pair_style lj/switch3/coulgauss/long 12.0 10.0 3.0 +pair_coeff 1 0.2 2.5 1.2 :pre + +[Description:] + +The {lj/switch3/coulgauss} style evaluates the LJ +vdW potential + +:c,image(Eqs/pair_lj_switch3.jpg) + +, which goes smoothly to zero at the cutoff r_c as defined +by the switching function + +:c,image(Eqs/pair_switch3.jpg) + +where w is the width defined in the arguments. This potential +is combined with Coulomb interaction between Gaussian charge densities: + +:c,image(Eqs/pair_coulgauss.jpg) + +where qi and qj are the +charges on the 2 atoms, epsilon is the dielectric constant which +can be set by the "dielectric"_dielectric.html command, gamma_i and gamma_j +are the widths of the Gaussian charge distribution and erf() is the error-function. +This style has to be used in conjunction with the "kspace_style"_kspace_style.html command + +If one cutoff is specified it is used for both the vdW and Coulomb +terms. If two cutoffs are specified, the first is used as the cutoff +for the vdW terms, and the second is the cutoff for the Coulombic term. + +The following coefficients must be defined for each pair of atoms +types via the "pair_coeff"_pair_coeff.html command as in the examples +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands: + +epsilon (energy) +sigma (distance) +gamma (distance) :ul + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +Shifting the potential energy is not necessary because the switching +function ensures that the potential is zero at the cut-off. + + +[Restrictions:] + +These styles are part of the USER-YAFF package. They are only +enabled if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + diff --git a/doc/src/pair_meam_spline.txt b/doc/src/pair_meam_spline.txt index 74adba2432..7a185b4d55 100644 --- a/doc/src/pair_meam_spline.txt +++ b/doc/src/pair_meam_spline.txt @@ -152,7 +152,7 @@ info. [Related commands:] -"pair_coeff"_pair_coeff.html, "pair_style meam"_pair_meam.html +"pair_coeff"_pair_coeff.html, "pair_style meam/c"_pair_meamc.html [Default:] none diff --git a/doc/src/pair_meam_sw_spline.txt b/doc/src/pair_meam_sw_spline.txt index 77322953cf..a9ad3484d3 100644 --- a/doc/src/pair_meam_sw_spline.txt +++ b/doc/src/pair_meam_sw_spline.txt @@ -116,7 +116,7 @@ info. [Related commands:] -"pair_coeff"_pair_coeff.html, "pair_style meam"_pair_meam.html, +"pair_coeff"_pair_coeff.html, "pair_style meam/c"_pair_meamc.html, "pair_style meam/spline"_pair_meam_spline.html [Default:] none diff --git a/doc/src/pair_meam.txt b/doc/src/pair_meamc.txt similarity index 95% rename from doc/src/pair_meam.txt rename to doc/src/pair_meamc.txt index b4893d1db1..b57339b180 100644 --- a/doc/src/pair_meam.txt +++ b/doc/src/pair_meamc.txt @@ -6,18 +6,17 @@ :line -pair_style meam command :h3 pair_style meam/c command :h3 [Syntax:] pair_style style :pre -style = {meam} or {meam/c} +style = {meam/c} [Examples:] -pair_style meam +pair_style meam/c pair_coeff * * ../potentials/library.meam Si ../potentials/si.meam Si pair_coeff * * ../potentials/library.meam Ni Al NULL Ni Al Ni Ni :pre @@ -27,14 +26,16 @@ NOTE: The behavior of the MEAM potential for alloy systems has changed as of November 2010; see description below of the mixture_ref_t parameter -Style {meam} computes pairwise interactions for a variety of materials +Style {meam/c} computes pairwise interactions for a variety of materials using modified embedded-atom method (MEAM) potentials "(Baskes)"_#Baskes. Conceptually, it is an extension to the original "EAM potentials"_pair_eam.html which adds angular forces. It is thus suitable for modeling metals and alloys with fcc, bcc, hcp and diamond cubic structures, as well as covalently bonded materials like -silicon and carbon. Style {meam/c} is a translation of the {meam} code -from (mostly) Fortran to C++. It is functionally equivalent to {meam}. +silicon and carbon. Style {meam/c} is a translation of the (now obsolete) +{meam} code from Fortran to C++. It is functionally equivalent to {meam} +but more efficient, and thus {meam} has been removed from LAMMPS after +the 12 December 2018 release. In the MEAM formulation, the total energy E of a system of atoms is given by: @@ -352,13 +353,8 @@ This pair style can only be used via the {pair} keyword of the [Restrictions:] -The {meam} style is part of the MEAM package. It is only enabled if -LAMMPS was built with that package, which also requires the MEAM -library be built and linked with LAMMPS. The {meam/c} style is -provided in the USER-MEAMC package. It is only enabled if LAMMPS was -built with that package. In contrast to the {meam} style, {meam/c} -does not require a separate library to be compiled and it can be -instantiated multiple times in a "hybrid"_pair_hybrid.html pair style. +The {meam/c} style is provided in the USER-MEAMC package. It is +only enabled if LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. [Related commands:] diff --git a/doc/src/pair_mm3_switch3_coulgauss.txt b/doc/src/pair_mm3_switch3_coulgauss.txt new file mode 100644 index 0000000000..3e0e24150e --- /dev/null +++ b/doc/src/pair_mm3_switch3_coulgauss.txt @@ -0,0 +1,88 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style mm3/switch3/coulgauss/long command :h3 + +[Syntax:] + +pair_style style args :pre + +style = {mm3/switch3/coulgauss/long} +args = list of arguments for a particular style :ul + {mm3/switch3/coulgauss/long} args = cutoff (cutoff2) width + cutoff = global cutoff for MM3 (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + width = width parameter of the smoothing function (distance units) :pre + +[Examples:] + +pair_style mm3/switch3/coulgauss/long 12.0 3.0 +pair_coeff 1 0.2 2.5 1.2 :pre + +pair_style mm3/switch3/coulgauss/long 12.0 10.0 3.0 +pair_coeff 1 0.2 2.5 1.2 :pre + +[Description:] + +The {mm3/switch3/coulgauss} style evaluates the MM3 +vdW potential "(Allinger)"_#mm3-allinger1989 + +:c,image(Eqs/pair_mm3_switch3.jpg) + +, which goes smoothly to zero at the cutoff r_c as defined +by the switching function + +:c,image(Eqs/pair_switch3.jpg) + +where w is the width defined in the arguments. This potential +is combined with Coulomb interaction between Gaussian charge densities: + +:c,image(Eqs/pair_coulgauss.jpg) + +where qi and qj are the +charges on the 2 atoms, epsilon is the dielectric constant which +can be set by the "dielectric"_dielectric.html command, gamma_i and gamma_j +are the widths of the Gaussian charge distribution and erf() is the error-function. +This style has to be used in conjunction with the "kspace_style"_kspace_style.html command + +If one cutoff is specified it is used for both the vdW and Coulomb +terms. If two cutoffs are specified, the first is used as the cutoff +for the vdW terms, and the second is the cutoff for the Coulombic term. + +The following coefficients must be defined for each pair of atoms +types via the "pair_coeff"_pair_coeff.html command as in the examples +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands: + +epsilon (energy) +r_v (distance) +gamma (distance) :ul + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +Mixing rules are fixed for this style as defined above. + +Shifting the potential energy is not necessary because the switching +function ensures that the potential is zero at the cut-off. + + +[Restrictions:] + +These styles are part of the USER-YAFF package. They are only +enabled if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + diff --git a/doc/src/pair_morse.txt b/doc/src/pair_morse.txt index 68894f6913..7faa6ab785 100644 --- a/doc/src/pair_morse.txt +++ b/doc/src/pair_morse.txt @@ -12,7 +12,6 @@ pair_style morse/omp command :h3 pair_style morse/opt command :h3 pair_style morse/smooth/linear command :h3 pair_style morse/smooth/linear/omp command :h3 -pair_style morse/soft command :h3 pair_style morse/kk command :h3 [Syntax:] @@ -25,10 +24,6 @@ args = list of arguments for a particular style :ul cutoff = global cutoff for Morse interactions (distance units) {morse/smooth/linear} args = cutoff cutoff = global cutoff for Morse interactions (distance units) - {morse/soft} args = n lf cutoff - n = soft-core parameter - lf = transformation range is lf < lambda < 1 - cutoff = global cutoff for Morse interactions (distance units) :pre [Examples:] @@ -38,10 +33,6 @@ pair_style morse/smooth/linear 2.5 pair_coeff * * 100.0 2.0 1.5 pair_coeff 1 1 100.0 2.0 1.5 3.0 :pre -pair_style morse/soft 4 0.9 10.0 -pair_coeff * * 100.0 2.0 1.5 1.0 -pair_coeff 1 1 100.0 2.0 1.5 1.0 3.0 :pre - [Description:] Style {morse} computes pairwise interactions with the formula @@ -77,24 +68,11 @@ the {morse} and {morse/smooth/linear} styles. :line -The {morse/soft} variant is similar to the {lj/cut/soft} pair style -in that it modifies the potential at short range to have a soft core. -This helps to avoid singularities during free energy calculation in -which sites are created or annihilated. The formula differs from that -of {lj/cut/soft}, and is instead given by: - -:c,image(Eqs/pair_morse_soft.jpg) - -The {morse/soft} style requires the following pair coefficients: - -D0 (energy units) -alpha (1/distance units) -r0 (distance units) -lamda (unitless, between 0.0 and 1.0) -cutoff (distance units) :ul - -The last coefficient is optional. If not specified, the global morse -cutoff is used. +A version of the {morse} style with a soft core, {morse/soft}, suitable for use in +free energy calculations, is part of the USER-FEP package and is documented with +the "pair_fep_soft"_pair_fep_soft.html styles. The version with soft core is only +available if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. :line @@ -151,12 +129,8 @@ The {morse/smooth/linear} pair style is only enabled if LAMMPS was built with the USER-MISC package. See the "Build package"_Build_package.html doc page for more info. -The {morse/soft} pair style is only enabled if LAMMPS was built with -the USER-FEP package. See the "Build package"_Build_package.html doc -page for more info. - [Related commands:] -"pair_coeff"_pair_coeff.html +"pair_coeff"_pair_coeff.html, "pair_fep_soft"_pair_fep_soft.html [Default:] none diff --git a/doc/src/pair_reax.txt b/doc/src/pair_reax.txt deleted file mode 100644 index a3b84955cd..0000000000 --- a/doc/src/pair_reax.txt +++ /dev/null @@ -1,216 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -pair_style reax command :h3 - -[Syntax:] - -pair_style reax hbcut hbnewflag tripflag precision :pre - -hbcut = hydrogen-bond cutoff (optional) (distance units) -hbnewflag = use old or new hbond function style (0 or 1) (optional) -tripflag = apply stabilization to all triple bonds (0 or 1) (optional) -precision = precision for charge equilibration (optional) :ul - -[Examples:] - -pair_style reax -pair_style reax 10.0 0 1 1.0e-5 -pair_coeff * * ffield.reax 3 1 2 2 -pair_coeff * * ffield.reax 3 NULL NULL 3 :pre - -[Description:] - -Style {reax} computes the ReaxFF potential of van Duin, Goddard and -co-workers. ReaxFF uses distance-dependent bond-order functions to -represent the contributions of chemical bonding to the potential -energy. There is more than one version of ReaxFF. The version -implemented in LAMMPS uses the functional forms documented in the -supplemental information of the following paper: -"(Chenoweth)"_#Chenoweth_20081. The version integrated into LAMMPS matches -the most up-to-date version of ReaxFF as of summer 2010. - -WARNING: pair style reax is now deprecated and will soon be retired. Users -should switch to "pair_style reax/c"_pair_reaxc.html. The {reax} style -differs from the {reax/c} style in the lo-level implementation details. -The {reax} style is a -Fortran library, linked to LAMMPS. The {reax/c} style was initially -implemented as stand-alone C code and is now integrated into LAMMPS as -a package. - -LAMMPS requires that a file called ffield.reax be provided, containing -the ReaxFF parameters for each atom type, bond type, etc. The format -is identical to the ffield file used by van Duin and co-workers. The -filename is required as an argument in the pair_coeff command. Any -value other than "ffield.reax" will be rejected (see below). - -LAMMPS provides several different versions of ffield.reax in its -potentials dir, each called potentials/ffield.reax.label. These are -documented in potentials/README.reax. The default ffield.reax -contains parameterizations for the following elements: C, H, O, N. - -NOTE: We do not distribute a wide variety of ReaxFF force field files -with LAMMPS. Adri van Duin's group at PSU is the central repository -for this kind of data as they are continuously deriving and updating -parameterizations for different classes of materials. You can submit -a contact request at the Materials Computation Center (MCC) website -"https://www.mri.psu.edu/materials-computation-center/connect-mcc"_https://www.mri.psu.edu/materials-computation-center/connect-mcc, -describing the material(s) you are interested in modeling with ReaxFF. -They can tell -you what is currently available or what it would take to create a -suitable ReaxFF parameterization. - -The format of these files is identical to that used originally by van -Duin. We have tested the accuracy of {pair_style reax} potential -against the original ReaxFF code for the systems mentioned above. You -can use other ffield files for specific chemical systems that may be -available elsewhere (but note that their accuracy may not have been -tested). - -The {hbcut}, {hbnewflag}, {tripflag}, and {precision} settings are -optional arguments. If none are provided, default settings are used: -{hbcut} = 6 (which is Angstroms in real units), {hbnewflag} = 1 (use -new hbond function style), {tripflag} = 1 (apply stabilization to all -triple bonds), and {precision} = 1.0e-6 (one part in 10^6). If you -wish to override any of these defaults, then all of the settings must -be specified. - -Two examples using {pair_style reax} are provided in the examples/reax -sub-directory, along with corresponding examples for -"pair_style reax/c"_pair_reaxc.html. Note that while the energy and force -calculated by both of these pair styles match very closely, the -contributions due to the valence angles differ slightly due to -the fact that with {pair_style reax/c} the default value of {thb_cutoff_sq} -is 0.00001, while for {pair_style reax} it is hard-coded to be 0.001. - -Use of this pair style requires that a charge be defined for every -atom since the {reax} pair style performs a charge equilibration (QEq) -calculation. See the "atom_style"_atom_style.html and -"read_data"_read_data.html commands for details on how to specify -charges. - -The thermo variable {evdwl} stores the sum of all the ReaxFF potential -energy contributions, with the exception of the Coulombic and charge -equilibration contributions which are stored in the thermo variable -{ecoul}. The output of these quantities is controlled by the -"thermo"_thermo.html command. - -This pair style tallies a breakdown of the total ReaxFF potential -energy into sub-categories, which can be accessed via the "compute -pair"_compute_pair.html command as a vector of values of length 14. -The 14 values correspond to the following sub-categories (the variable -names in italics match those used in the ReaxFF FORTRAN library): - -{eb} = bond energy -{ea} = atom energy -{elp} = lone-pair energy -{emol} = molecule energy (always 0.0) -{ev} = valence angle energy -{epen} = double-bond valence angle penalty -{ecoa} = valence angle conjugation energy -{ehb} = hydrogen bond energy -{et} = torsion energy -{eco} = conjugation energy -{ew} = van der Waals energy -{ep} = Coulomb energy -{efi} = electric field energy (always 0.0) -{eqeq} = charge equilibration energy :ol - -To print these quantities to the log file (with descriptive column -headings) the following commands could be included in an input script: - -compute reax all pair reax -variable eb equal c_reax\[1\] -variable ea equal c_reax\[2\] -... -variable eqeq equal c_reax\[14\] -thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre - -Only a single pair_coeff command is used with the {reax} style which -specifies a ReaxFF potential file with parameters for all needed -elements. These are mapped to LAMMPS atom types by specifying N -additional arguments after the filename in the pair_coeff command, -where N is the number of LAMMPS atom types: - -filename -N indices = mapping of ReaxFF elements to atom types :ul - -The specification of the filename and the mapping of LAMMPS atom types -recognized by the ReaxFF is done differently than for other LAMMPS -potentials, due to the non-portable difficulty of passing character -strings (e.g. filename, element names) between C++ and Fortran. - -The filename has to be "ffield.reax" and it has to exist in the -directory you are running LAMMPS in. This means you cannot prepend a -path to the file in the potentials dir. Rather, you should copy that -file into the directory you are running from. If you wish to use -another ReaxFF potential file, then name it "ffield.reax" and put it -in the directory you run from. - -In the ReaxFF potential file, near the top, after the general -parameters, is the atomic parameters section that contains element -names, each with a couple dozen numeric parameters. If there are M -elements specified in the {ffield} file, think of these as numbered 1 -to M. Each of the N indices you specify for the N atom types of LAMMPS -atoms must be an integer from 1 to M. Atoms with LAMMPS type 1 will -be mapped to whatever element you specify as the first index value, -etc. If a mapping value is specified as NULL, the mapping is not -performed. This can be used when a ReaxFF potential is used as part -of the {hybrid} pair style. The NULL values are placeholders for atom -types that will be used with other potentials. - -NOTE: Currently the reax pair style cannot be used as part of the -{hybrid} pair style. Some additional changes still need to be made to -enable this. - -As an example, say your LAMMPS simulation has 4 atom types and the -elements are ordered as C, H, O, N in the {ffield} file. If you want -the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be -H, you would use the following pair_coeff command: - -pair_coeff * * ffield.reax 1 1 4 2 :pre - -:line - -[Mixing, shift, table, tail correction, restart, rRESPA info]: - -This pair style does not support the "pair_modify"_pair_modify.html -mix, shift, table, and tail options. - -This pair style does not write its information to "binary restart -files"_restart.html, since it is stored in potential files. Thus, you -need to re-specify the pair_style and pair_coeff commands in an input -script that reads a restart file. - -This pair style can only be used via the {pair} keyword of the -"run_style respa"_run_style.html command. It does not support the -{inner}, {middle}, {outer} keywords. - -[Restrictions:] - -The ReaxFF potential files provided with LAMMPS in the potentials -directory are parameterized for real "units"_units.html. You can use -the ReaxFF potential with any LAMMPS units, but you would need to -create your own potential file with coefficients listed in the -appropriate units if your simulation doesn't use "real" units. - -[Related commands:] - -"pair_coeff"_pair_coeff.html, "pair_style reax/c"_pair_reaxc.html, -"fix_reax_bonds"_fix_reax_bonds.html - -[Default:] - -The keyword defaults are {hbcut} = 6, {hbnewflag} = 1, {tripflag} = 1, -{precision} = 1.0e-6. - -:line - -:link(Chenoweth_20081) -[(Chenoweth_2008)] Chenoweth, van Duin and Goddard, -Journal of Physical Chemistry A, 112, 1040-1053 (2008). diff --git a/doc/src/pair_reaxc.txt b/doc/src/pair_reaxc.txt index e63f4a90ee..37482beacf 100644 --- a/doc/src/pair_reaxc.txt +++ b/doc/src/pair_reaxc.txt @@ -37,7 +37,7 @@ pair_coeff * * ffield.reax C H O N :pre Style {reax/c} computes the ReaxFF potential of van Duin, Goddard and co-workers. ReaxFF uses distance-dependent bond-order functions to represent the contributions of chemical bonding to the potential -energy. There is more than one version of ReaxFF. The version +energy. There is more than one version of ReaxFF. The version implemented in LAMMPS uses the functional forms documented in the supplemental information of the following paper: "(Chenoweth et al., 2008)"_#Chenoweth_20082. The version integrated into LAMMPS matches @@ -56,11 +56,10 @@ consideration when using the {reax/c/kk} style is the choice of either half or full neighbor lists. This setting can be changed using the Kokkos "package"_package.html command. -The {reax/c} style differs from the "pair_style reax"_pair_reax.html -command in the lo-level implementation details. The {reax} style is a -Fortran library, linked to LAMMPS. The {reax/c} style was initially -implemented as stand-alone C code and is now integrated into LAMMPS as -a package. +The {reax/c} style differs from the (obsolete) "pair_style reax" +command in the implementation details. The {reax} style was a +Fortran library, linked to LAMMPS. The {reax} style has been removed +from LAMMPS after the 12 December 2018 version. LAMMPS provides several different versions of ffield.reax in its potentials dir, each called potentials/ffield.reax.label. These are @@ -98,9 +97,8 @@ correspond to those used by Adri van Duin's stand-alone serial code. If these are changed by setting control variables in the control file, the results from LAMMPS and the serial code will not agree. -Two examples using {pair_style reax/c} are provided in the examples/reax -sub-directory, along with corresponding examples for -"pair_style reax"_pair_reax.html. +Examples using {pair_style reax/c} are provided in the examples/reax +sub-directory. Use of this pair style requires that a charge be defined for every atom. See the "atom_style"_atom_style.html and @@ -193,8 +191,7 @@ where N is the number of LAMMPS atom types: filename N indices = ReaxFF elements :ul -The filename is the ReaxFF potential file. Unlike for the {reax} -pair style, any filename can be used. +The filename is the ReaxFF potential file. In the ReaxFF potential file, near the top, after the general parameters, is the atomic parameters section that contains element @@ -337,9 +334,8 @@ appropriate units if your simulation doesn't use "real" units. [Related commands:] "pair_coeff"_pair_coeff.html, "fix qeq/reax"_fix_qeq_reax.html, "fix -reax/c/bonds"_fix_reax_bonds.html, "fix -reax/c/species"_fix_reaxc_species.html, "pair_style -reax"_pair_reax.html +reax/c/bonds"_fix_reaxc_bonds.html, "fix +reax/c/species"_fix_reaxc_species.html [Default:] diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt index 6f8cc3d8a8..a796cfdeba 100644 --- a/doc/src/pair_snap.txt +++ b/doc/src/pair_snap.txt @@ -16,7 +16,7 @@ pair_style snap :pre [Examples:] pair_style snap -pair_coeff * * InP.snapcoeff In P InP.snapparam In In P P :pre +pair_coeff * * InP.snapcoeff InP.snapparam In In P P :pre [Description:] @@ -48,14 +48,12 @@ not set in the pair_style or pair_coeff command; they are specified in the SNAP potential files themselves. Only a single pair_coeff command is used with the {snap} style which -specifies two SNAP files and the list SNAP element(s) to be -extracted. -The SNAP elements are mapped to LAMMPS atom types by specifying -N additional arguments after the 2nd filename in the pair_coeff -command, where N is the number of LAMMPS atom types: +specifies a SNAP coefficient file followed by a SNAP parameter file +and then N additional arguments specifying the mapping of SNAP +elements to LAMMPS atom types, where N is the number of +LAMMPS atom types: -SNAP element file -Elem1, Elem2, ... +SNAP coefficient file SNAP parameter file N element names = mapping of SNAP elements to atom types :ul @@ -63,13 +61,11 @@ As an example, if a LAMMPS indium phosphide simulation has 4 atoms types, with the first two being indium and the 3rd and 4th being phophorous, the pair_coeff command would look like this: -pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P :pre +pair_coeff * * snap InP.snapcoeff InP.snapparam In In P P :pre The 1st 2 arguments must be * * so as to span all LAMMPS atom types. -The two filenames are for the element and parameter files, respectively. -The 'In' and 'P' arguments (between the file names) are the two elements -which will be extracted from the element file. The -two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the +The two filenames are for the coefficient and parameter files, respectively. +The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the SNAP 'In' element. The two trailing 'P' arguments map LAMMPS atom types 3 and 4 to the SNAP 'P' element. @@ -79,10 +75,11 @@ This can be used when a {snap} potential is used as part of the {hybrid} pair style. The NULL values are placeholders for atom types that will be used with other potentials. -The name of the SNAP element file usually ends in the +The name of the SNAP coefficient file usually ends in the ".snapcoeff" extension. It may contain coefficients -for many SNAP elements. -Only those elements listed in the pair_coeff command are extracted. +for many SNAP elements. The only requirement is that it +contain at least those element names appearing in the +LAMMPS mapping list. The name of the SNAP parameter file usually ends in the ".snapparam" extension. It contains a small number of parameters that define the overall form of the SNAP potential. @@ -103,15 +100,13 @@ by the following commands: zbl $\{zblcutinner\} $\{zblcutouter\} snap pair_coeff * * zbl 0.0 pair_coeff 1 1 zbl $\{zblz\} - pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta & - ../potentials/Ta06A.snapparam Ta :pre + pair_coeff * * snap Ta06A.snapcoeff Ta06A.snapparam Ta :pre It is convenient to keep these commands in a separate file that can be inserted in any LAMMPS input script using the "include"_include.html command. -The top of the SNAP element file can contain any number of blank and comment -lines (start with #), but follows a strict +The top of the SNAP coefficient file can contain any number of blank and comment lines (start with #), but follows a strict format after that. The first non-blank non-comment line must contain two integers: diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt index 46a4f31dd4..f6fcd110d8 100644 --- a/doc/src/pair_style.txt +++ b/doc/src/pair_style.txt @@ -130,13 +130,13 @@ accelerated styles exist. "comb"_pair_comb.html - charge-optimized many-body (COMB) potential "comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential "coul/cut"_pair_coul.html - cutoff Coulombic potential -"coul/cut/soft"_pair_lj_soft.html - Coulombic potential with a soft core +"coul/cut/soft"_pair_fep_soft.html - Coulombic potential with a soft core "coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening "coul/diel"_pair_coul_diel.html - Coulomb potential with dielectric permittivity "coul/dsf"_pair_coul.html - Coulombics with damped-shifted-force model "coul/long"_pair_coul.html - long-range Coulombic potential "coul/long/cs"_pair_cs.html - long-range Coulombic potential and core/shell -"coul/long/soft"_pair_lj_soft.html - long-range Coulombic potential with a soft core +"coul/long/soft"_pair_fep_soft.html - long-range Coulombic potential with a soft core "coul/msm"_pair_coul.html - long-range MSM Coulombics "coul/shield"_pair_coul_shield.html - Coulombics for boron nitride for use with "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html potential "coul/streitz"_pair_coul.html - Coulombics via Streitz/Mintmire Slater orbitals @@ -174,37 +174,41 @@ accelerated styles exist. "kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html - Kolmogorov-Crespi (KC) potential with no simplifications "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html - Kolmogorov-Crespi (KC) potential with normals along z-axis "lcbop"_pair_lcbop.html - long-range bond-order potential (LCBOP) +"lebedeva/z"_pair_lebedeva_z.html - Lebedeva inter-layer potential for graphene with normals along z-axis "lennard/mdf"_pair_mdf.html - LJ potential in A/B form with a taper function "line/lj"_pair_line_lj.html - LJ potential between line segments "list"_pair_list.html - potential between pairs of atoms explicitly listed in an input file "lj/charmm/coul/charmm"_pair_charmm.html - CHARMM potential with cutoff Coulomb "lj/charmm/coul/charmm/implicit"_pair_charmm.html - CHARMM for implicit solvent "lj/charmm/coul/long"_pair_charmm.html - CHARMM with long-range Coulomb -"lj/charmm/coul/long/soft"_pair_lj_soft.html - CHARMM with long-range Coulomb and a soft core +"lj/charmm/coul/long/soft"_pair_fep_soft.html - CHARMM with long-range Coulomb and a soft core "lj/charmm/coul/msm"_pair_charmm.html - CHARMM with long-range MSM Coulombics "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html - CHARMM with force switching and shifting "lj/charmmfsw/coul/long"_pair_charmm.html - CHARMM with force switching and long-rnage Coulombics "lj/class2"_pair_class2.html - COMPASS (class 2) force field with no Coulomb "lj/class2/coul/cut"_pair_class2.html - COMPASS with cutoff Coulomb +"lj/class2/coul/cut/soft"_pair_fep_soft.html - COMPASS with cutoff Coulomb with a soft core "lj/class2/coul/long"_pair_class2.html - COMPASS with long-range Coulomb +"lj/class2/coul/long/soft"_pair_fep_soft.html - COMPASS with long-range Coulomb with a soft core +"lj/class2/soft"_pair_fep_soft.html - COMPASS (class 2) force field with no Coulomb with a soft core "lj/cubic"_pair_lj_cubic.html - LJ with cubic after inflection point "lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb "lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb -"lj/cut/coul/cut/soft"_pair_lj_soft.html - LJ with cutoff Coulomb with a soft core +"lj/cut/coul/cut/soft"_pair_fep_soft.html - LJ with cutoff Coulomb with a soft core "lj/cut/coul/debye"_pair_lj.html - LJ with Debye screening added to Coulomb "lj/cut/coul/dsf"_pair_lj.html - LJ with Coulombics via damped shifted forces "lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulombics "lj/cut/coul/long/cs"_pair_cs.html - ditto with core/shell adjustments -"lj/cut/coul/long/soft"_pair_lj_soft.html - LJ with long-range Coulombics with a soft core +"lj/cut/coul/long/soft"_pair_fep_soft.html - LJ with long-range Coulombics with a soft core "lj/cut/coul/msm"_pair_lj.html - LJ with long-range MSM Coulombics "lj/cut/coul/wolf"_pair_lj.html - LJ with Coulombics via Wolf potential "lj/cut/dipole/cut"_pair_dipole.html - point dipoles with cutoff "lj/cut/dipole/long"_pair_dipole.html - point dipoles with long-range Ewald -"lj/cut/soft"_pair_lj_soft.html - LJ with a soft core +"lj/cut/soft"_pair_fep_soft.html - LJ with a soft core "lj/cut/thole/long"_pair_thole.html - LJ with Coulombics with thole damping "lj/cut/tip4p/cut"_pair_lj.html - LJ with cutoff Coulomb for TIP4P water "lj/cut/tip4p/long"_pair_lj.html - LJ with long-range Coulomb for TIP4P water -"lj/cut/tip4p/long/soft"_pair_lj_soft.html - LJ with cutoff Coulomb for TIP4P water with a soft core +"lj/cut/tip4p/long/soft"_pair_fep_soft.html - LJ with cutoff Coulomb for TIP4P water with a soft core "lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles "lj/expand/coul/long"_pair_lj_expand.html - Lennard-Jones for variable size particles with long-range Coulombics "lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential @@ -219,6 +223,7 @@ accelerated styles exist. "lj/sf/dipole/sf"_pair_dipole.html - LJ with dipole interaction with shifted forces "lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential "lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed LJ potential +"lj/switch3/coulgauss"_pair_lj_switch3_coulgauss - smoothed LJ vdW potential with Gaussian electrostatics "lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential "lubricate"_pair_lubricate.html - hydrodynamic lubrication forces "lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity @@ -226,12 +231,12 @@ accelerated styles exist. "lubricateU/poly"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication with polydispersity "mdpd"_pair_meso.html - mDPD particle interactions "mdpd/rhosum"_pair_meso.html - mDPD particle interactions for mass density -"meam"_pair_meam.html - modified embedded atom method (MEAM) in Fortran -"meam/c"_pair_meam.html - modified embedded atom method (MEAM) in C +"meam/c"_pair_meamc.html - modified embedded atom method (MEAM) in C "meam/spline"_pair_meam_spline.html - splined version of MEAM "meam/sw/spline"_pair_meam_sw_spline.html - splined version of MEAM with a Stillinger-Weber term "mgpt"_pair_mgpt.html - simplified model generalized pseudopotential theory (MGPT) potential "mie/cut"_pair_mie.html - Mie potential +"mm3/switch3/coulgauss"_pair_mm3_switch3_coulgauss - smoothed MM3 vdW potential with Gaussian electrostatics "momb"_pair_momb.html - Many-Body Metal-Organic (MOMB) force field "morse"_pair_morse.html - Morse potential "morse/smooth/linear"_pair_morse.html - linear smoothed Morse potential @@ -260,7 +265,6 @@ accelerated styles exist. "polymorphic"_pair_polymorphic.html - polymorphic 3-body potential "python"_pair_python.html - "quip"_pair_quip.html - -"reax"_pair_reax.html - ReaxFF potential in Fortran "reax/c"_pair_reaxc.html - ReaxFF potential in C "rebo"_pair_airebo.html - 2nd generation REBO potential of Brenner "resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential @@ -295,7 +299,7 @@ accelerated styles exist. "thole"_pair_thole.html - Coulomb interactions with thole damping "tip4p/cut"_pair_coul.html - Coulomb for TIP4P water w/out LJ "tip4p/long"_pair_coul.html - long-range Coulombics for TIP4P water w/out LJ -"tip4p/long/soft"_pair_lj_soft.html - +"tip4p/long/soft"_pair_fep_soft.html - "tri/lj"_pair_tri_lj.html - LJ potential between triangles "ufm"_pair_ufm.html - "vashishta"_pair_vashishta.html - Vashishta 2-body and 3-body potential diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 3cd20c728d..30dcc8fd4b 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -38,6 +38,7 @@ Pair Styles :h1 pair_eim pair_exp6_rx pair_extep + pair_fep_soft pair_gauss pair_gayberne pair_gran @@ -51,6 +52,7 @@ Pair Styles :h1 pair_kolmogorov_crespi_full pair_kolmogorov_crespi_z pair_lcbop + pair_lebedeva_z pair_line_lj pair_list pair_lj @@ -60,16 +62,17 @@ Pair Styles :h1 pair_lj_long pair_lj_smooth pair_lj_smooth_linear - pair_lj_soft + pair_lj_switch3_coulgauss pair_lubricate pair_lubricateU pair_mdf - pair_meam + pair_meamc pair_meam_spline pair_meam_sw_spline pair_meso pair_mgpt pair_mie + pair_mm3_switch3_coulgauss pair_momb pair_morse pair_multi_lucy @@ -83,7 +86,6 @@ Pair Styles :h1 pair_polymorphic pair_python pair_quip - pair_reax pair_reaxc pair_resquared pair_sdk diff --git a/doc/src/read_dump.txt b/doc/src/read_dump.txt index fbcc89a453..df357a5018 100644 --- a/doc/src/read_dump.txt +++ b/doc/src/read_dump.txt @@ -22,7 +22,8 @@ field = {x} or {y} or {z} or {vx} or {vy} or {vz} or {q} or {ix} or {iy} or {iz} {ix},{iy},{iz} = image flags in each dimension {fx},{fy},{fz} = force components :pre zero or more keyword/value pairs may be appended :l -keyword = {box} or {replace} or {purge} or {trim} or {add} or {label} or {scaled} or {wrapped} or {format} :l +keyword = {nfile} or {box} or {replace} or {purge} or {trim} or {add} or {label} or {scaled} or {wrapped} or {format} :l + {nfile} value = Nfiles = how many parallel dump files exist {box} value = {yes} or {no} = replace simulation box with dump box {replace} value = {yes} or {no} = overwrite atoms with dump atoms {purge} value = {yes} or {no} = delete all atoms before adding dump atoms @@ -85,9 +86,18 @@ command, after the dump snapshot is read. If the dump filename specified as {file} ends with ".gz", the dump file is read in gzipped format. You cannot (yet) read a dump file -that was written in binary format with a ".bin" suffix, or to multiple -files via the "%" option in the dump file name. See the -"dump"_dump.html command for details. +that was written in binary format with a ".bin" suffix. + +You can read dump files that were written (in parallel) to multiple +files via the "%" wild-card character in the dump file name. If any +specified dump file name contains a "%", they must all contain it. +See the "dump"_dump.html command for details. +The "%" wild-card character is only supported by the {native} format +for dump files, described next. + +If reading parallel dump files, you must also use the {nfile} keyword +to tell LAMMPS how many parallel files exist, via its specified +{Nfiles} value. The format of the dump file is selected through the {format} keyword. If specified, it must be the last keyword used, since all remaining diff --git a/doc/src/region.txt b/doc/src/region.txt index acc85dcebb..d163f62dcb 100644 --- a/doc/src/region.txt +++ b/doc/src/region.txt @@ -26,7 +26,7 @@ style = {delete} or {block} or {cone} or {cylinder} or {plane} or {prism} or {sp dim = {x} or {y} or {z} = axis of cylinder c1,c2 = coords of cylinder axis in other 2 dimensions (distance units) radius = cylinder radius (distance units) - radius can be a variable (see below) + c1,c2, and radius can be a variable (see below) lo,hi = bounds of cylinder in dim (distance units) {plane} args = px py pz nx ny nz px,py,pz = point on the plane (distance units) @@ -39,7 +39,7 @@ style = {delete} or {block} or {cone} or {cylinder} or {plane} or {prism} or {sp {sphere} args = x y z radius x,y,z = center of sphere (distance units) radius = radius of sphere (distance units) - radius can be a variable (see below) + x,y,z, and radius can be a variable (see below) {union} args = N reg-ID1 reg-ID2 ... N = # of regions to follow, must be 2 or greater reg-ID1,reg-ID2, ... = IDs of regions to join together @@ -179,12 +179,17 @@ The {radius} value for style {sphere} and {cylinder} can be specified as an equal-style "variable"_variable.html. If the value is a variable, it should be specified as v_name, where name is the variable name. In this case, the variable will be evaluated each timestep, and -its value used to determine the radius of the region. +its value used to determine the radius of the region. For style {sphere} +also the x-, y-, and z- coordinate of the center of the sphere and for +style {cylinder} the two center positions c1 and c2 for the location of +the cylinder axes can be a variable with the same kind of effect and +requirements than for the radius. Equal-style variables can specify formulas with various mathematical functions, and include "thermo_style"_thermo_style.html command keywords for the simulation box parameters and timestep and elapsed -time. Thus it is easy to specify a time-dependent radius. +time. Thus it is easy to specify a time-dependent radius or have +a time dependent position of the sphere or cylinder region. See the "Howto tricilinc"_Howto_triclinic.html doc page for a geometric description of triclinic boxes, as defined by LAMMPS, and @@ -293,7 +298,7 @@ variable dysame equal 5*sin(2*PI*elaplong*dt/100) region 2 sphere 10.0 10.0 0.0 5 move NULL v_dy NULL :pre The {rotate} keyword rotates the region around a rotation axis {R} = -(Rx,Ry,Rz) that goes thru a point {P} = (Px,Py,Pz). The rotation +(Rx,Ry,Rz) that goes through a point {P} = (Px,Py,Pz). The rotation angle is calculated, presumably as a function of time, by a variable specified as v_theta, where theta is the variable name. The variable should generate its result in radians. The direction of rotation for diff --git a/doc/src/rerun.txt b/doc/src/rerun.txt index 9a92a7374f..3d5cdfff3c 100644 --- a/doc/src/rerun.txt +++ b/doc/src/rerun.txt @@ -89,12 +89,31 @@ this auxiliary information should be defined in the usual way, e.g. in a data file read in by a "read_data"_read_data.html command, before using the rerun command. +Also note that the frequency of thermodynamic or dump output from the +rerun simulation will depend on settings made in the rerun script, the +same as for output from any LAMMPS simulation. See further info below +as to what that means if the timesteps for snapshots read from dump +files do not match the specified output frequency. + :line If more than one dump file is specified, the dump files are read one after the other. It is assumed that snapshot timesteps will be in ascending order. If a snapshot is encountered that is not in -ascending order, it will cause the rerun command to complete. +ascending order, it will skip the snapshot until it reads one that is. +This allows skipping of a duplicate snapshot (same timestep), +e.g. that appeared at the end of one file and beginning of the next. +However if you specify a series of dump files in an incorrect order +(with respect to the timesteps they contain), you may skip large +numbers of snapshots + +Note that the dump files specified as part of the {dump} keyword can +be parallel files, i.e. written as multiple files either per processor +and/or per snapshot. If that is the case they will also be read in +parallel which can make the rerun command operate dramatically faster +for large systems. See the doc page for the "read_dump"_read_dump and +"dump"_dump.html commands which describe how to read and write +parallel dump files. The {first}, {last}, {every}, {skip} keywords determine which snapshots are read from the dump file(s). Snapshots are skipped until @@ -177,12 +196,12 @@ a timestep it expects to be, LAMMPS will flag an error. The various forms of LAMMPS output, as defined by the "thermo_style"_thermo_style.html, "thermo"_thermo.html, -"dump"_dump.html, and "restart"_restart.html commands occur on -specific timesteps. If successive dump snapshots skip those -timesteps, then no output will be produced. E.g. if you request -thermodynamic output every 100 steps, but the dump file snapshots are -every 1000 steps, then you will only see thermodynamic output every -1000 steps. +"dump"_dump.html, and "restart"_restart.html commands occur with +specified frequency, e.g. every N steps. If the timestep for a dump +snapshot is not a multiple of N, then it will be read and processed, +but no output will be produced. If you want output for every dump +snapshot, you can simply use N=1 for an output frequency, e.g. for +thermodynamic output or new dump file output. :line diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index 3056687ff8..29de3af156 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -211,7 +211,9 @@ latex_elements = { #'pointsize': '10pt', # Additional stuff for the LaTeX preamble. -#'preamble': '', +'preamble': r''' +\setcounter{tocdepth}{2} +''' } # Grouping the document tree into LaTeX files. List of tuples @@ -219,7 +221,7 @@ latex_elements = { # author, documentclass [howto, manual, or own class]). latex_documents = [ ('Manual', 'LAMMPS.tex', 'LAMMPS Documentation', - 'Steve Plimpton', 'manual'), + 'The LAMMPS Developers', 'manual'), ] # The name of an image file (relative to this directory) to place at the top of @@ -229,7 +231,7 @@ latex_documents = [ # For "manual" documents, if this is true, then toplevel headings are parts, # not chapters. #latex_use_parts = False - +latex_toplevel_sectioning = 'part' # If true, show page references after internal links. #latex_show_pagerefs = False diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index c55378826e..a2785b89c2 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -60,6 +60,7 @@ Alejandre alessandro Alessandro aliceblue +Allinger allocaters allosws AlO @@ -252,6 +253,8 @@ Botero Botu Bouguet boxcolor +bp +bpls bpclermont br Branduardi @@ -414,6 +417,7 @@ cossq costheta Couette coul +coulgauss coulombic Coulombic Coulombics @@ -439,6 +443,9 @@ CSiC csld cslib CSlib +cstdio +cstdlib +cstring cstyle csvr Ctypes @@ -512,6 +519,7 @@ deepskyblue defgrad deformable del +deleteIDs Dellago delocalization delocalized @@ -569,6 +577,7 @@ discretized disp dissipative Dissipative +distharm dl dlambda DLAMMPS @@ -577,6 +586,7 @@ dlopen dm dmax Dmax +dmg dmi dnf Dobson @@ -624,8 +634,10 @@ dVx dW dx dy +dyn dyne dynes +dynmat Dyre Dzyaloshinskii Eaa @@ -890,6 +902,8 @@ fz Gahler gainsboro Galindo +gamA +gamR gammaA gammaFactor gammaR @@ -1142,6 +1156,7 @@ inv invariants inversed ionocovalent +iostreams iparam ipi ipp @@ -1280,6 +1295,7 @@ Klapp Kloss kmax Kmax +Knizhnik knl Kohlmeyer Kohn @@ -1352,6 +1368,8 @@ lcbop ld ldfftw ldg +Lebedeva +lebedeva Lebold Lechman Lehoucq @@ -1380,6 +1398,7 @@ libfftw libgcc libgpu libjpeg +libkim liblammps Liblammps liblink @@ -1448,6 +1467,7 @@ Lorant lorenz lossless lossy +Lozovik lps lpsapi lrt @@ -1535,6 +1555,7 @@ mdf mdpd mDPD meam +meamc MEAMC meamf meanDist @@ -1950,6 +1971,7 @@ ons OO openKIM OpenMP +openmp openmpi opls Oppelstrup @@ -2043,6 +2065,7 @@ peru Peskin Pettifor pfactor +pgi ph Phillpot phiphi @@ -2080,6 +2103,7 @@ Pmolrotate Pmoltrans pN png +Podhorszki Poiseuille Polak polarizabilities @@ -2095,12 +2119,14 @@ polydisperse polydispersity polyhedra popen +Popov popstore Poresag pos Poschel posix Postma +Potapkin potin Pourtois powderblue @@ -2431,6 +2457,7 @@ shockvel si SiC Siepmann +Sievers Sij Sikandar Silbert @@ -2496,6 +2523,7 @@ Springer springgreen spx spz +sqdistharm sqrt src srd @@ -2514,7 +2542,9 @@ Startstep statcoul statcoulombs statvolt +stdlib stdin +stdio steelblue Stegailov Steinbach @@ -2730,6 +2760,7 @@ ttm tu Tuckerman tue +tunable Turkand Tutein tweakable @@ -2805,6 +2836,8 @@ Valone valuev Valuev Vanden +Vandenbrande +Vanduyfhuys varavg Varshalovich Varshney @@ -2962,6 +2995,8 @@ xy xyz xz xzhou +YAFF +yaff Yamada Yazdani Ybar @@ -2980,6 +3015,7 @@ ys ysu yu Yu +Yuh yukawa Yukawa Yusof diff --git a/examples/USER/adios/adios2_config.xml b/examples/USER/adios/adios2_config.xml new file mode 100644 index 0000000000..4b9cd9b9b5 --- /dev/null +++ b/examples/USER/adios/adios2_config.xml @@ -0,0 +1,41 @@ + + + + + + + + + + + + + + + + + + + + + + + diff --git a/examples/USER/adios/in.adios_balance b/examples/USER/adios/in.adios_balance new file mode 100644 index 0000000000..d89ae52b41 --- /dev/null +++ b/examples/USER/adios/in.adios_balance @@ -0,0 +1,57 @@ +# 2d circle of particles inside a box with LJ walls + +variable b index 0 + +variable x index 50 +variable y index 20 +variable d index 20 +variable v index 5 +variable w index 2 + +units lj +dimension 2 +atom_style atomic +boundary f f p + +lattice hex 0.85 +region box block 0 $x 0 $y -0.5 0.5 +create_box 1 box +region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +create_atoms 1 region circle +mass 1 1.0 + +velocity all create 0.5 87287 loop geom +velocity all set $v $w 0 sum yes + +pair_style lj/cut 2.5 +pair_coeff 1 1 10.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 + +comm_style tiled +fix 10 all balance 50 0.9 rcb + +compute 1 all property/atom proc +variable p atom c_1%10 +dump 2 all custom 50 balance.dump id v_p x y z +dump 3 all custom/adios 50 balance_custom.bp id v_p x y z +dump 4 all atom/adios 50 balance_atom.bp + +#dump 3 all image 50 image.*.jpg v_p type & +# adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02 +#variable colors string & +# "red green blue yellow white & +# purple pink orange lime gray" +#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} + +thermo_style custom step temp epair press f_10[3] f_10 +thermo 100 + +run 200 +write_dump all atom/adios balance_atom_final.bp diff --git a/examples/USER/adios/log.balance b/examples/USER/adios/log.balance new file mode 100644 index 0000000000..162ecf7741 --- /dev/null +++ b/examples/USER/adios/log.balance @@ -0,0 +1,114 @@ +LAMMPS (4 Jan 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# 2d circle of particles inside a box with LJ walls + +variable b index 0 + +variable x index 50 +variable y index 20 +variable d index 20 +variable v index 5 +variable w index 2 + +units lj +dimension 2 +atom_style atomic +boundary f f p + +lattice hex 0.85 +Lattice spacing in x,y,z = 1.16553 2.01877 1.16553 +region box block 0 $x 0 $y -0.5 0.5 +region box block 0 50 0 $y -0.5 0.5 +region box block 0 50 0 20 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767) + 2 by 2 by 1 MPI processor grid +region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 10 +create_atoms 1 region circle +Created 361 atoms + Time spent = 0.00171804 secs +mass 1 1.0 + +velocity all create 0.5 87287 loop geom +velocity all set $v $w 0 sum yes +velocity all set 5 $w 0 sum yes +velocity all set 5 2 0 sum yes + +pair_style lj/cut 2.5 +pair_coeff 1 1 10.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5 + +comm_style tiled +fix 10 all balance 50 0.9 rcb + +compute 1 all property/atom proc +variable p atom c_1%10 +dump 2 all custom 50 balance.dump id v_p x y z +dump 3 all custom/adios 50 balance_custom.bp id v_p x y z +dump 4 all atom/adios 50 balance_atom.bp + +#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02 +#variable colors string # "red green blue yellow white # purple pink orange lime gray" +#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} + +thermo_style custom step temp epair press f_10[3] f_10 +thermo 100 + +run 200 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 42 29 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.926 | 4.933 | 4.944 Mbytes +Step Temp E_pair Press f_10[3] f_10 + 0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316 + 100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709 + 200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102 +Loop time of 0.0992351 on 4 procs for 200 steps with 361 atoms + +Performance: 870660.046 tau/day, 2015.417 timesteps/s +32.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0078368 | 0.0081607 | 0.0085468 | 0.3 | 8.22 +Neigh | 0.002804 | 0.0045915 | 0.0092173 | 3.9 | 4.63 +Comm | 0.044407 | 0.05352 | 0.062051 | 3.0 | 53.93 +Output | 0.011406 | 0.012025 | 0.01342 | 0.7 | 12.12 +Modify | 0.006305 | 0.0064294 | 0.0066617 | 0.2 | 6.48 +Other | | 0.01451 | | | 14.62 + +Nlocal: 90.25 ave 91 max 90 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 58.25 ave 64 max 51 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 730.75 ave 801 max 671 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 2923 +Ave neighs/atom = 8.09695 +Neighbor list builds = 60 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane new file mode 100644 index 0000000000..6483512de1 --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane @@ -0,0 +1,2783 @@ +LAMMPS data file via write_data, version 27 Nov 2018, timestep = 1100100 + +383 atoms +8 atom types +342 bonds +9 bond types +562 angles +14 angle types +534 dihedrals +11 dihedral types +348 impropers +11 improper types + +-5.0514130135769175e-01 1.5783110029075640e+01 xlo xhi +-8.0620338035756767e-01 1.5482047948350324e+01 ylo yhi +-8.6275306635756799e-01 1.5425498262350324e+01 zlo zhi + +Masses + +1 12.0112 +2 12.0112 +3 15.9994 +4 1.00797 +5 1.00797 +6 12.0112 +7 12.0112 +8 1.00797 + +Pair Coeffs # lj/class2/coul/long + +1 lj/class2/coul/long 0.054 4.01 +2 lj/class2/coul/long 0.054 4.01 +3 lj/class2/coul/long 0.24 3.535 +4 lj/class2/coul/long 0.02 2.995 +5 lj/class2/coul/long 0.013 1.098 +6 lj/class2/coul/long 0.054 4.01 +7 lj/class2/coul/long 0.054 4.01 +8 lj/class2/coul/long 0.02 2.995 + +Bond Coeffs # class2 + +1 1.53 299.67 -501.77 679.81 +2 1.101 345 -691.89 844.6 +3 1.101 345 -691.89 844.6 +4 1.42 400.395 -835.195 1313.01 +5 0.965 532.506 -1282.9 2004.77 +6 1.53 299.67 -501.77 679.81 +7 1.101 345 -691.89 844.6 +8 1.53 299.67 -501.77 679.81 +9 1.101 345 -691.89 844.6 + +Angle Coeffs # class2 + +1 110.77 41.453 -10.604 5.129 +2 107.66 39.641 -12.921 -2.4318 +3 110.77 41.453 -10.604 5.129 +4 111.27 54.5381 -8.3642 -13.0838 +5 107.66 39.641 -12.921 -2.4318 +6 108.728 58.5446 -10.8088 -12.4006 +7 105.8 52.7061 -12.109 -9.8681 +8 110.77 41.453 -10.604 5.129 +9 107.66 39.641 -12.921 -2.4318 +10 112.67 39.516 -7.443 -9.5583 +11 110.77 41.453 -10.604 5.129 +12 110.77 41.453 -10.604 5.129 +13 107.66 39.641 -12.921 -2.4318 +14 112.67 39.516 -7.443 -9.5583 + +BondBond Coeffs + +1 3.3872 1.53 1.101 +2 5.3316 1.101 1.101 +3 3.3872 1.53 1.101 +4 11.4318 1.53 1.42 +5 5.3316 1.101 1.101 +6 23.1979 1.42 1.101 +7 -9.6879 1.42 0.965 +8 3.3872 1.53 1.101 +9 5.3316 1.101 1.101 +10 0 1.53 1.53 +11 3.3872 1.53 1.101 +12 3.3872 1.53 1.101 +13 5.3316 1.101 1.101 +14 0 1.53 1.53 + +BondAngle Coeffs + +1 20.754 11.421 1.53 1.101 +2 18.103 18.103 1.101 1.101 +3 20.754 11.421 1.53 1.101 +4 2.6868 20.4033 1.53 1.42 +5 18.103 18.103 1.101 1.101 +6 55.327 4.6189 1.42 1.101 +7 28.58 18.9277 1.42 0.965 +8 20.754 11.421 1.53 1.101 +9 18.103 18.103 1.101 1.101 +10 8.016 8.016 1.53 1.53 +11 20.754 11.421 1.53 1.101 +12 20.754 11.421 1.53 1.101 +13 18.103 18.103 1.101 1.101 +14 8.016 8.016 1.53 1.53 + +Dihedral Coeffs # class2 + +1 -0.1432 0 0.0617 0 -0.1083 0 +2 -0.1435 0 0.253 0 -0.0905 0 +3 -0.6732 0 -0.4778 0 -0.167 0 +4 0.1863 0 -0.4338 0 -0.2121 0 +5 0 0 0.0316 0 -0.1681 0 +6 -0.1432 0 0.0617 0 -0.1083 0 +7 0 0 0.0514 0 -0.143 0 +8 0 0 0.0316 0 -0.1681 0 +9 0 0 0.0316 0 -0.1681 0 +10 -0.1432 0 0.0617 0 -0.1083 0 +11 0 0 0.0514 0 -0.143 0 + +AngleAngleTorsion Coeffs + +1 -12.564 110.77 110.77 +2 -20.2006 110.77 111.27 +3 -12.1038 111.27 105.8 +4 -10.5093 108.728 105.8 +5 -16.164 110.77 112.67 +6 -12.564 110.77 110.77 +7 -22.045 112.67 112.67 +8 -16.164 112.67 110.77 +9 -16.164 112.67 110.77 +10 -12.564 110.77 110.77 +11 -22.045 112.67 112.67 + +EndBondTorsion Coeffs + +1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.101 1.42 +3 -0.58 0.9004 0 0 0.5343 0.9025 1.53 0.965 +4 -1.7554 1.3145 0.2263 0.2493 0.6803 0 1.101 0.965 +5 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 +6 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +7 -0.0732 0 0 -0.0732 0 0 1.53 1.53 +8 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 +9 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 +10 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +11 -0.0732 0 0 -0.0732 0 0 1.53 1.53 + +MiddleBondTorsion Coeffs + +1 -14.261 -0.5322 -0.4864 1.53 +2 -16.7975 -1.2296 -0.275 1.53 +3 1.2472 0 0.7485 1.42 +4 0 0.9241 -0.5889 1.42 +5 -14.879 -3.6581 -0.3138 1.53 +6 -14.261 -0.5322 -0.4864 1.53 +7 -17.787 -7.1877 0 1.53 +8 -14.879 -3.6581 -0.3138 1.53 +9 -14.879 -3.6581 -0.3138 1.53 +10 -14.261 -0.5322 -0.4864 1.53 +11 -17.787 -7.1877 0 1.53 + +BondBond13 Coeffs + +1 0 1.101 1.101 +2 0 1.101 1.42 +3 0 1.53 0.965 +4 0 1.101 0.965 +5 0 1.101 1.53 +6 0 1.101 1.101 +7 0 1.53 1.53 +8 0 1.53 1.101 +9 0 1.53 1.101 +10 0 1.101 1.101 +11 0 1.53 1.53 + +AngleTorsion Coeffs + +1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 +2 2.3668 2.492 -1.0122 -0.1892 0.4918 0.7273 110.77 111.27 +3 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.27 105.8 +4 -3.406 1.6396 0.0737 0 -0.281 -0.5944 108.728 105.8 +5 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 +6 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 +7 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 +8 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 +9 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 +10 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 +11 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 + +Improper Coeffs # class2 + +1 0 0 +2 0 0 +3 0 0 +4 0 0 +5 0 0 +6 0 0 +7 0 0 +8 0 0 +9 0 0 +10 0 0 +11 0 0 + +AngleAngle Coeffs + +1 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 +3 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +4 0.1689 2.5926 3.9177 111.27 108.728 110.77 +5 2.4259 2.1283 2.4259 108.728 107.66 108.728 +6 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +7 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 +8 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 +9 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +10 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +11 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 + +Atoms # full + +266 1 4 5.2999999999999999e-02 1.6864256263249984e+00 3.9338060620105360e+00 2.1660446484538451e+00 3 2 1 +369 3 8 5.2999999999999999e-02 3.3919511835590943e-01 3.0096236406752253e+00 -2.5770783759613225e-01 -6 -4 1 +262 1 1 -1.5900000000000000e-01 6.5498274037974347e-01 4.1907594188897948e+00 2.4050161328305437e+00 3 2 1 +32 1 4 5.2999999999999999e-02 2.7301623259329730e+00 5.8422246585345166e+00 5.5163771763213223e+00 5 -1 -2 +109 1 1 -1.5900000000000000e-01 2.7961551958578061e+00 -2.2969882281549192e-01 3.2188699615959901e+00 3 2 -1 +368 3 8 5.2999999999999999e-02 2.0712023208108077e+00 3.0177796852734509e+00 -5.8999253600034041e-01 -6 -4 1 +265 1 4 5.2999999999999999e-02 3.9700241923613155e-01 3.7910255338969643e+00 3.3987341741926453e+00 3 2 1 +33 1 4 5.2999999999999999e-02 1.2162576164780894e+00 6.7486742879722721e+00 5.3541920309475231e+00 5 -1 -2 +263 1 2 2.7000000000000000e-02 4.8103594949677597e-01 5.7557856279469517e+00 2.3868716152095644e+00 3 2 1 +39 1 3 -5.5710000000000004e-01 2.2521850090997195e+00 1.3947926015289074e+00 6.8621803249373796e+00 1 1 -3 +112 1 4 5.2999999999999999e-02 2.4856857509546786e+00 5.1057788440507146e-01 3.9725913564313755e+00 3 2 -1 +120 1 3 -5.5710000000000004e-01 1.2419834017083919e-01 -2.8040716156599221e-01 5.5372267728894133e+00 2 0 -1 +264 1 3 -5.5710000000000004e-01 7.8020608557254234e-01 6.5188794064615569e+00 1.1877308855805855e+00 3 2 1 +270 1 5 4.2409999999999998e-01 1.7403462539394239e+00 6.4832110763225046e+00 1.1734811625841393e+00 3 2 1 +267 1 4 5.2999999999999999e-02 1.1704177676301275e-02 3.6374346744456014e+00 1.7121920952086365e+00 3 2 1 +268 1 4 5.2999999999999999e-02 1.1685372696766843e+00 6.1221409798979280e+00 3.1734573248995028e+00 3 2 1 +45 1 5 4.2409999999999998e-01 3.0067261615845320e+00 1.7753804307094345e+00 6.4118946885558064e+00 1 1 -3 +31 1 4 5.2999999999999999e-02 2.2064050697036626e+00 6.6971086605071743e+00 7.0117703687360011e+00 5 -1 -2 +126 1 5 4.2409999999999998e-01 9.0902656336434240e-01 2.4613225741733991e-01 5.7163101931818154e+00 2 0 -1 +28 1 1 -1.5900000000000000e-01 2.1879824905767289e+00 6.7120777486652399e+00 5.8681805243073955e+00 5 -1 -2 +114 1 4 5.2999999999999999e-02 2.5999606312665224e+00 1.7579021287431351e-01 2.2402962094249448e+00 3 2 -1 +273 1 3 -5.5710000000000004e-01 3.5334785972957876e+00 6.4187908708259780e+00 8.3840175214941537e-01 3 -2 0 +258 1 4 5.2999999999999999e-02 2.9621482858284094e+00 3.8660247181975240e+00 1.3019528905914020e+01 0 2 -1 +37 1 1 -1.5900000000000000e-01 1.0598521129795269e+00 3.0842438875120148e+00 8.2204006884588523e+00 1 1 -3 +38 1 2 2.7000000000000000e-02 2.1712614298592863e+00 2.1008262983928208e+00 8.0540118733527279e+00 1 1 -3 +41 1 4 5.2999999999999999e-02 1.0703671263629493e+00 3.7702137135715805e+00 7.3735977277148770e+00 1 1 -3 +257 1 4 5.2999999999999999e-02 1.7278164571316088e+00 4.7177234027880157e+00 1.2063346879485389e+01 0 2 -1 +42 1 4 5.2999999999999999e-02 1.2265876394911785e+00 3.6636674713028308e+00 9.1605331578946778e+00 1 1 -3 +370 3 8 5.2999999999999999e-02 9.2116275250916879e-01 4.1227962814687666e+00 1.4820928762308647e+01 -6 -4 0 +40 1 4 5.2999999999999999e-02 5.2495487796965445e-02 2.6229951455138050e+00 8.2848891549388437e+00 1 1 -3 +375 3 8 5.2999999999999999e-02 -4.9489330077790628e-01 3.6053192991211880e-01 1.2651600307530902e+01 -6 -4 0 +376 3 8 5.2999999999999999e-02 8.3275310657087132e-01 1.0348745969202238e+00 1.1656725334364307e+01 -6 -4 0 +373 3 8 5.2999999999999999e-02 3.4813445141000299e-01 3.2104872018562682e+00 1.2429232235348742e+01 -6 -4 0 +372 3 8 5.2999999999999999e-02 1.8720848803887398e+00 1.6196739445964643e+00 1.3755288219666763e+01 -6 -4 0 +371 3 8 5.2999999999999999e-02 5.1521194340731657e-01 1.0583762045930640e+00 1.4722003701038862e+01 -6 -4 0 +367 3 6 -1.5900000000000000e-01 -6.3602171946119113e-02 -5.1524032249274621e-01 9.5686066785259367e+00 -6 -4 0 +361 3 6 -1.5900000000000000e-01 1.1055962223046736e+00 3.0718618123315631e+00 1.5223515082094190e+01 -6 -4 0 +362 3 7 -1.0600000000000000e-01 9.2517651947552504e-01 1.9594163698683427e+00 1.4169307339497134e+01 -6 -4 0 +58 1 4 5.2999999999999999e-02 -1.0797825339466011e-01 6.0503146158064398e+00 9.8664400533903684e+00 2 -1 1 +253 1 1 -1.5900000000000000e-01 2.8283162006044194e+00 4.5709670497798092e+00 1.2154328606987141e+01 0 2 -1 +364 3 7 -1.0600000000000000e-01 -1.7830350547990370e-01 1.2321897052899029e+00 1.2030731564906919e+01 -6 -4 0 +363 3 7 -1.0600000000000000e-01 -2.2293502066847992e-02 2.3269152812887848e+00 1.3058793538777712e+01 -6 -4 0 +55 1 1 -1.5900000000000000e-01 -3.4547620768957216e-01 6.7052614343524413e+00 8.9800035885703497e+00 2 -1 1 +43 1 4 5.2999999999999999e-02 2.2289826718804684e+00 1.3826800188016928e+00 8.8857303442604341e+00 1 1 -3 +44 1 4 5.2999999999999999e-02 3.1106725954525829e+00 2.6936260484123027e+00 8.2445169299102297e+00 1 1 -3 +256 1 4 5.2999999999999999e-02 3.0815299500044633e+00 4.1798256626747667e+00 1.1170970686950326e+01 0 2 -1 +383 3 8 5.2999999999999999e-02 6.6060041795775071e-01 1.8687930716221879e-01 9.0559595439783092e+00 -6 -4 0 +59 1 4 5.2999999999999999e-02 4.7264429449302814e-01 6.6355010886654773e+00 8.3125090991278423e+00 2 -1 1 +259 1 4 5.2999999999999999e-02 3.3035090800840821e+00 6.2970068335297444e+00 1.3411452602206555e+01 0 2 -1 +260 1 4 5.2999999999999999e-02 3.4815907559267174e+00 6.5487893364255791e+00 1.1673290002180893e+01 0 2 -1 +246 1 3 -5.5710000000000004e-01 5.9360453663246515e-01 1.2888335162908080e+01 4.9194654955102726e+00 0 1 1 +194 1 4 5.2999999999999999e-02 1.5982974629307658e+00 1.0794069696699315e+01 2.7568796416622536e+00 -1 2 -2 +306 2 5 4.2409999999999998e-01 1.9607698791782062e+00 1.3490896316592197e+01 6.1148592423624670e+00 0 -2 0 +169 1 4 5.2999999999999999e-02 2.5814274148450411e+00 8.9353531619117117e+00 -7.1860299310229192e-01 1 1 0 +29 1 2 2.7000000000000000e-02 2.9715974167913686e+00 7.9074772360655281e+00 5.4078205795204184e+00 5 -1 -2 +347 2 4 5.2999999999999999e-02 -1.2145719128731031e-01 1.4316297751241606e+01 1.9542178483600749e+00 1 -2 -1 +245 1 2 2.7000000000000000e-02 -3.1943890227418781e-02 1.1653109988263420e+01 5.3021998249174400e+00 0 1 1 +346 2 4 5.2999999999999999e-02 1.1648612308654103e+00 1.3546593415196059e+01 1.1513387013498551e+00 1 -2 -1 +105 1 4 5.2999999999999999e-02 2.4984252378209559e+00 1.2561039259960308e+01 -7.4563758375880484e-01 -2 1 3 +190 1 1 -1.5900000000000000e-01 2.5442573818340546e+00 1.0336093395312226e+01 2.4142884402883711e+00 -1 2 -2 +252 1 5 4.2409999999999998e-01 -8.4868098238746081e-02 1.3527901602376835e+01 4.7408105763897623e+00 0 1 1 +195 1 4 5.2999999999999999e-02 2.7444617280772605e+00 9.5155123532255175e+00 3.0995750636190915e+00 -1 2 -2 +193 1 4 5.2999999999999999e-02 2.2759583286797103e+00 9.8854073073173439e+00 1.3997372539430004e+00 -1 2 -2 +251 1 4 5.2999999999999999e-02 7.0682971683056928e-01 1.0855419453551940e+01 5.4815682983141318e+00 0 1 1 +113 1 4 5.2999999999999999e-02 2.1365548120446012e+00 1.5110693884482084e+01 3.3157191792030547e+00 3 1 -1 +35 1 4 5.2999999999999999e-02 2.8218901511510834e+00 7.8331847645831392e+00 4.3648254807178608e+00 5 -1 -2 +34 1 4 5.2999999999999999e-02 2.6112645111197019e+00 8.8482268099249133e+00 5.8786736247116984e+00 5 -1 -2 +300 2 3 -5.5710000000000004e-01 2.6726228086114237e+00 1.4137611533587489e+01 6.3626920348583642e+00 0 -2 0 +348 2 4 5.2999999999999999e-02 8.1911152060473835e-02 1.4692935765232779e+01 1.8380956100244661e-01 1 -2 -1 +104 1 4 5.2999999999999999e-02 2.9137919554007121e+00 1.4109221864485288e+01 -1.2848082165395347e-03 -2 1 3 +343 2 1 -1.5900000000000000e-01 1.5025941006641419e-01 1.3872586813946324e+01 9.5434790416816107e-01 1 -2 -1 +198 1 5 4.2409999999999998e-01 3.3263561638513188e+00 1.2048317213703360e+01 4.1493225130191487e+00 -1 2 -2 +349 2 4 5.2999999999999999e-02 -4.7533304233178342e-01 1.1743319381729441e+01 1.1379390844809540e+00 1 -2 -1 +381 3 8 5.2999999999999999e-02 -2.5253459769271025e-01 1.5016546350800526e+01 8.8563352367762960e+00 -6 -5 0 +62 1 4 5.2999999999999999e-02 -3.0101575816639070e-01 8.9505133973015845e+00 8.7311617779673369e+00 2 -1 1 +165 1 3 -5.5710000000000004e-01 2.6495621319898675e+00 9.9725814348209738e+00 1.3719978940978105e+01 1 1 -1 +296 2 4 5.2999999999999999e-02 1.3616049035244895e+00 1.2418520845427265e+01 1.1927818173816899e+01 -1 2 1 +57 1 3 -5.5710000000000004e-01 8.0025188914569867e-01 8.2231792347140633e+00 1.0382903917002796e+01 2 -1 1 +94 1 4 5.2999999999999999e-02 3.1134847866002588e+00 9.7191046074117668e+00 1.1282865354000007e+01 1 0 -3 +291 2 3 -5.5710000000000004e-01 5.7746831232943996e-01 1.0502193148917126e+01 1.1931381160382449e+01 -1 2 1 +304 2 4 5.2999999999999999e-02 3.1480866720513800e+00 1.2554444617491869e+01 7.6680859654405946e+00 0 -2 0 +297 2 5 4.2409999999999998e-01 1.2581372902155021e+00 1.0392480540302307e+01 1.2645034320330218e+01 -1 2 1 +63 1 5 4.2409999999999998e-01 6.9962328213572200e-01 9.0038329278533400e+00 1.0950522205481576e+01 2 -1 1 +168 1 4 5.2999999999999999e-02 7.4732895006075384e-01 7.5654030176846749e+00 1.5093830258489049e+01 1 1 -1 +56 1 2 2.7000000000000000e-02 -3.0829835630448443e-01 8.1698186033941287e+00 9.5432386080912188e+00 2 -1 1 +93 1 3 -5.5710000000000004e-01 3.1184068671991230e+00 8.1800617489551524e+00 8.9323958196463522e+00 1 0 -3 +103 1 4 5.2999999999999999e-02 2.0548927400547661e+00 1.3964074878457176e+01 1.4776678767988326e+01 -2 1 2 +99 1 5 4.2409999999999998e-01 2.1923343441361740e+00 8.0584065948694708e+00 9.2971820594261239e+00 1 0 -3 +290 2 2 2.7000000000000000e-02 4.3414483295607909e-01 1.1871391700999565e+01 1.2096311101589102e+01 -1 2 1 +163 1 1 -1.5900000000000000e-01 1.0116198007630826e+00 8.2277422809693448e+00 1.4283847257195621e+01 1 1 -1 +295 2 4 5.2999999999999999e-02 1.1905040007496892e-01 1.2006426348757550e+01 1.3147128052970970e+01 -1 2 1 +164 1 2 2.7000000000000000e-02 1.8964210723954134e+00 9.3907455546435141e+00 1.4774949455134708e+01 1 1 -1 +167 1 4 5.2999999999999999e-02 1.1110143230801606e-01 8.7077367610222893e+00 1.3848402127344096e+01 1 1 -1 +98 1 4 5.2999999999999999e-02 2.7954767577720729e+00 1.0209433996235170e+01 8.5813522654327983e+00 1 0 -3 +170 1 4 5.2999999999999999e-02 1.2937245448507924e+00 1.0211248408459982e+01 1.5257808316502553e+01 1 1 -1 +166 1 4 5.2999999999999999e-02 1.5663502753431100e+00 7.6372880838286736e+00 1.3447366637258915e+01 1 1 -1 +301 2 4 5.2999999999999999e-02 3.2040804757000143e+00 1.4821853763357593e+01 8.6859261469418989e+00 0 -2 0 +92 1 2 2.7000000000000000e-02 3.5402985121619341e+00 9.5251145205544105e+00 9.0870936143557959e+00 1 0 -3 +171 1 5 4.2409999999999998e-01 3.5049974485613955e+00 9.4865685393847698e+00 1.3741531134676274e+01 1 1 -1 +293 2 4 5.2999999999999999e-02 -4.0290006083748076e-01 1.2161498050289142e+01 1.0115396844804712e+01 -1 2 1 +382 3 8 5.2999999999999999e-02 3.8111524867696900e-01 1.5249301402764702e+01 1.0392457422068464e+01 -6 -5 0 +100 1 1 -1.5900000000000000e-01 2.8824491237974170e+00 1.3514579167955647e+01 1.5375198678359117e+01 -2 1 2 +319 2 4 5.2999999999999999e-02 7.5752643063321949e+00 1.0291376916791783e-01 6.9710140316169920e+00 -1 1 1 +153 1 5 4.2409999999999998e-01 4.8833050814817280e+00 1.2598397858423063e+00 5.2834576280717611e+00 -1 -3 1 +329 2 4 5.2999999999999999e-02 5.8839386230267285e+00 2.0385731922443862e+00 1.3801349329144039e+00 3 1 -1 +152 1 4 5.2999999999999999e-02 3.6668459069007158e+00 3.1600106021113947e+00 4.5486080769550883e+00 -1 -3 1 +146 1 2 2.7000000000000000e-02 4.7287803832642306e+00 3.1740829122861203e+00 4.9498532198197713e+00 -1 -3 1 +158 1 4 5.2999999999999999e-02 7.6136591821503989e+00 3.1776587975426160e+00 2.8583981962479976e+00 -1 3 1 +148 1 4 5.2999999999999999e-02 6.2771310470865895e+00 4.5533196419623074e+00 5.6903646362904423e+00 -1 -3 1 +328 2 4 5.2999999999999999e-02 5.5260068947678258e+00 3.5221978424341334e+00 4.5421794647096458e-01 3 1 -1 +184 1 4 5.2999999999999999e-02 7.4935031754295567e+00 6.5002453690344133e+00 4.3916889528194876e+00 -1 -2 -2 +272 1 2 2.7000000000000000e-02 4.5691769166961906e+00 6.3748055591786921e+00 1.8396849457160620e+00 3 -2 0 +147 1 3 -5.5710000000000004e-01 4.9505552502859071e+00 2.0830622151245328e+00 5.8236784326880384e+00 -1 -3 1 +327 2 3 -5.5710000000000004e-01 4.2666032669924236e+00 3.8167835692031926e-01 -5.3595089135148433e-02 3 1 -1 +326 2 2 2.7000000000000000e-02 4.8408012527152771e+00 1.6320524048581087e+00 -4.8421622056258312e-01 3 1 -1 +110 1 2 2.7000000000000000e-02 4.2936113687928934e+00 -5.7563996394875960e-01 3.4261223201473463e+00 3 2 -1 +111 1 3 -5.5710000000000004e-01 4.6656891785307799e+00 -4.2044396387793825e-01 4.8270455759143163e+00 3 2 -1 +279 1 5 4.2409999999999998e-01 3.9878434551384858e+00 6.0728939050531956e+00 4.3733632367613073e-02 3 -2 0 +325 2 1 -1.5900000000000000e-01 5.1846223688004711e+00 2.4906563887354536e+00 6.8853961903435312e-01 3 1 -1 +278 1 4 5.2999999999999999e-02 5.0962272183645645e+00 5.3998336050607536e+00 1.8584416280005440e+00 3 -2 0 +115 1 4 5.2999999999999999e-02 5.0049882438876168e+00 4.0291627749559078e-02 2.8185162444943748e+00 3 2 -1 +151 1 4 5.2999999999999999e-02 5.3140574990817075e+00 2.9726241310458419e+00 4.0570209421503227e+00 -1 -3 1 +145 1 1 -1.5900000000000000e-01 5.1939620654299592e+00 4.5359750583237997e+00 5.4905281269968498e+00 -1 -3 1 +160 1 4 5.2999999999999999e-02 7.1615694600385460e+00 1.0724813117621848e+00 4.0622693123524876e+00 -1 3 1 +150 1 4 5.2999999999999999e-02 5.0823734708179682e+00 5.3287796435733608e+00 4.6864680940322350e+00 -1 -3 1 +149 1 4 5.2999999999999999e-02 4.7694946573432206e+00 4.7948468763216514e+00 6.4502541126546236e+00 -1 -3 1 +277 1 4 5.2999999999999999e-02 4.1139661331791189e+00 6.4112563090863688e+00 2.8901407926111724e+00 3 -2 0 +330 2 4 5.2999999999999999e-02 4.2040186042454133e+00 2.5214082183438959e+00 1.2150649093217165e+00 3 1 -1 +333 2 5 4.2409999999999998e-01 4.0584693132349479e+00 -8.4642390212496865e-02 -8.5191313070881414e-01 3 1 -1 +261 1 5 4.2409999999999998e-01 5.2772764354733672e+00 4.7806769119062675e+00 1.2034656038605625e+01 0 2 -1 +200 1 2 2.7000000000000000e-02 6.2842322337738761e+00 2.5503146208057963e+00 9.9717256330655246e+00 -2 3 -1 +66 1 3 -5.5710000000000004e-01 5.9613214652419071e+00 6.2943021578620071e+00 9.7701556489862273e+00 0 0 0 +65 1 2 2.7000000000000000e-02 7.0384203826933378e+00 6.6245626038660985e+00 8.9102889651410937e+00 0 0 0 +255 1 3 -5.5710000000000004e-01 5.0310061809559228e+00 5.4506175107580548e+00 1.2729670932608991e+01 0 2 -1 +72 1 5 4.2409999999999998e-01 5.2055894478586442e+00 6.8209298412081836e+00 9.4579471872680401e+00 0 0 0 +206 1 4 5.2999999999999999e-02 6.9695464224326624e+00 2.4820465794149649e+00 9.0427381725124523e+00 -2 3 -1 +135 1 5 4.2409999999999998e-01 6.3848555691301350e+00 5.9140085808116858e+00 1.3866149614168444e+01 -1 -2 0 +202 1 4 5.2999999999999999e-02 5.9047065956822831e+00 1.0350641390222330e+00 1.1569145055898792e+01 -2 3 -1 +129 1 3 -5.5710000000000004e-01 6.9715589398679914e+00 6.0012206976466187e+00 1.4624232492400116e+01 -1 -2 0 +132 1 4 5.2999999999999999e-02 6.8588122066874604e+00 3.4419264298575536e+00 1.4075144130344817e+01 -1 -2 0 +199 1 1 -1.5900000000000000e-01 6.5976309590745705e+00 1.2619979325315298e+00 1.0757493681406810e+01 -2 3 -1 +201 1 3 -5.5710000000000004e-01 6.4309666922474182e+00 3.7282292529565888e+00 1.0788527286713014e+01 -2 3 -1 +332 2 4 5.2999999999999999e-02 4.1419835140202714e+00 2.0873751292040224e+00 1.5052925965413847e+01 3 1 -2 +204 1 4 5.2999999999999999e-02 6.7707072497105809e+00 4.0512975279951080e-01 1.0094167804858246e+01 -2 3 -1 +207 1 5 4.2409999999999998e-01 6.3872244116744064e+00 4.5270918721908542e+00 1.0185050887654155e+01 -2 3 -1 +203 1 4 5.2999999999999999e-02 7.5812528899203881e+00 1.3651909988248354e+00 1.1262899340930874e+01 -2 3 -1 +205 1 4 5.2999999999999999e-02 5.2033284428980870e+00 2.4871388185007612e+00 9.6791657015542469e+00 -2 3 -1 +70 1 4 5.2999999999999999e-02 6.8384138450854950e+00 6.3496755078083025e+00 7.8065608798628663e+00 0 0 0 +254 1 2 2.7000000000000000e-02 3.5807833202763604e+00 5.7893968502923929e+00 1.2486936853075687e+01 0 2 -1 +331 2 4 5.2999999999999999e-02 5.6588930550898748e+00 1.3925365193578658e+00 1.5176561830964578e+01 3 1 -2 +284 2 4 5.2999999999999999e-02 7.2245975792665824e+00 1.5277335498657655e+01 1.6327974527516615e+00 0 0 1 +116 1 4 5.2999999999999999e-02 4.4580667241065814e+00 1.4680200071353276e+01 3.1309634353509144e+00 3 1 -1 +192 1 3 -5.5710000000000004e-01 4.1645271850687529e+00 1.1720434086660104e+01 3.7258609996621903e+00 -1 2 -2 +197 1 4 5.2999999999999999e-02 4.6525801067351820e+00 1.0696213056511240e+01 1.8591816348330634e+00 -1 2 -2 +117 1 5 4.2409999999999998e-01 3.9467793771388369e+00 1.5283610523320982e+01 5.1827347768563072e+00 3 1 -1 +275 1 4 5.2999999999999999e-02 4.9620013386671902e+00 8.4094611971473139e+00 1.4792720915967781e+00 3 -2 0 +323 2 4 5.2999999999999999e-02 6.7309806825520049e+00 1.4442840355861971e+01 5.7697983842284275e+00 -1 0 1 +209 1 2 2.7000000000000000e-02 7.4136431353776064e+00 9.8004301531911064e+00 5.6207424334481910e+00 -1 0 3 +30 1 3 -5.5710000000000004e-01 4.3936988959013181e+00 7.9176235128187731e+00 5.5971650089402809e+00 5 -1 -2 +271 1 1 -1.5900000000000000e-01 5.5792359384011592e+00 7.4944041909318635e+00 1.7073804654278266e+00 3 -2 0 +36 1 5 4.2409999999999998e-01 4.5671328616360274e+00 7.9370644008251041e+00 6.5517847842966379e+00 5 -1 -2 +274 1 4 5.2999999999999999e-02 6.1323248153507031e+00 7.7209279421419108e+00 2.6803074111421652e+00 3 -2 0 +305 2 4 5.2999999999999999e-02 4.4658573692704397e+00 1.3111424678221381e+01 6.4898195881159095e+00 0 -2 0 +210 1 3 -5.5710000000000004e-01 6.4068013912718120e+00 1.0784924027778493e+01 5.8249271189268432e+00 -1 0 3 +216 1 5 4.2409999999999998e-01 5.8528941809866843e+00 1.0723979521356343e+01 5.0152622471994057e+00 -1 0 3 +324 2 5 4.2409999999999998e-01 7.2970197617350951e+00 1.2460458304562982e+01 6.6413476003558563e+00 -1 0 1 +196 1 4 5.2999999999999999e-02 3.5684881063119596e+00 1.2178732093992780e+01 1.7837111050112631e+00 -1 2 -2 +214 1 4 5.2999999999999999e-02 6.9002722273556429e+00 8.8144040445258991e+00 5.6753415061728392e+00 -1 0 3 +191 1 2 2.7000000000000000e-02 3.7931056034635420e+00 1.1260724002552084e+01 2.3581318282721617e+00 -1 2 -2 +317 2 2 2.7000000000000000e-02 7.5643280691285257e+00 1.4339537912787701e+01 6.5119012483922027e+00 -1 0 1 +283 2 4 5.2999999999999999e-02 7.4507660927160728e+00 1.3496801969545126e+01 1.8663633030422258e+00 0 0 1 +276 1 4 5.2999999999999999e-02 6.3036143083631515e+00 7.3809574928952451e+00 8.3853915802087564e-01 3 -2 0 +299 2 2 2.7000000000000000e-02 3.5947105312437273e+00 1.3442997295151599e+01 7.2082186808269881e+00 0 -2 0 +71 1 4 5.2999999999999999e-02 7.1596940934240223e+00 7.6655313517041481e+00 9.0775542108667793e+00 0 0 0 +96 1 4 5.2999999999999999e-02 4.8397822941574793e+00 9.8213569202260782e+00 1.0906065839531728e+01 1 0 -3 +108 1 5 4.2409999999999998e-01 5.6237966959648880e+00 1.4413498838405015e+01 1.3828356073825333e+01 -2 1 2 +54 1 5 4.2409999999999998e-01 7.5822009723532569e+00 1.3372061336070397e+01 9.2746961476833718e+00 2 -1 0 +95 1 4 5.2999999999999999e-02 3.8928883134849217e+00 1.1075716676152581e+01 1.0560382082406274e+01 1 0 -3 +318 2 3 -5.5710000000000004e-01 7.4953488506952235e+00 1.3119908543554086e+01 7.2831345468348925e+00 -1 0 1 +52 1 4 5.2999999999999999e-02 6.4350662583917426e+00 1.2124538033896524e+01 1.1375017425699205e+01 2 -1 0 +321 2 4 5.2999999999999999e-02 6.6239182645062078e+00 1.5480713140036412e+01 8.0791223799107446e+00 -1 0 1 +236 1 2 2.7000000000000000e-02 6.0019816871761957e+00 9.1721656965919482e+00 1.3549138894921745e+01 0 2 -1 +242 1 4 5.2999999999999999e-02 5.6799042946122897e+00 1.0181425694453084e+01 1.3586336459443975e+01 0 2 -1 +302 2 4 5.2999999999999999e-02 4.4672150774335648e+00 1.5293732368623521e+01 7.5250699897547921e+00 0 -2 0 +101 1 2 2.7000000000000000e-02 4.2299106807585920e+00 1.3379609562763859e+01 1.4683002720132393e+01 -2 1 2 +102 1 3 -5.5710000000000004e-01 4.7535578863989381e+00 1.4634304336497145e+01 1.4221982477923921e+01 -2 1 2 +12 2 3 -5.5710000000000004e-01 7.1140044734093344e+00 1.4719632620845440e+01 1.2614119305385840e+01 2 0 1 +241 1 4 5.2999999999999999e-02 5.9552790493819039e+00 8.7291463112841345e+00 1.2566215922629212e+01 0 2 -1 +107 1 4 5.2999999999999999e-02 4.9662203974514352e+00 1.2968187187142622e+01 1.5376177638116198e+01 -2 1 2 +91 1 1 -1.5900000000000000e-01 3.8326695647287199e+00 1.0034511258774828e+01 1.0524455518907379e+01 1 0 -3 +237 1 3 -5.5710000000000004e-01 5.2451037087299301e+00 8.3387606907969900e+00 1.4431213888420567e+01 0 2 -1 +243 1 5 4.2409999999999998e-01 5.7672828718957367e+00 7.5029395100981944e+00 1.4477551335261879e+01 0 2 -1 +106 1 4 5.2999999999999999e-02 4.1678912708832421e+00 1.2656576825519764e+01 1.3823306021534128e+01 -2 1 2 +303 2 4 5.2999999999999999e-02 4.9041437574790629e+00 1.4127158528466502e+01 8.8435122867639553e+00 0 -2 0 +47 1 2 2.7000000000000000e-02 7.2279537958656483e+00 1.1864708513948235e+01 1.0518307928780013e+01 2 -1 0 +53 1 4 5.2999999999999999e-02 6.6264054633731240e+00 1.1547802078935780e+01 9.6560295194653456e+00 2 -1 0 +235 1 1 -1.5900000000000000e-01 7.3081134658540154e+00 9.2818693972069539e+00 1.4238629934138531e+01 0 2 -1 +97 1 4 5.2999999999999999e-02 4.3973392149148420e+00 9.5607140778187514e+00 8.3782555637648475e+00 1 0 -3 +298 2 1 -1.5900000000000000e-01 4.0646143800583578e+00 1.4451202459190581e+01 8.1561126479263599e+00 0 -2 0 +18 2 5 4.2409999999999998e-01 7.4795844335112047e+00 1.4378196797234882e+01 1.1792447697855090e+01 2 0 1 +240 1 4 5.2999999999999999e-02 7.2401503885294067e+00 9.5333972466718837e+00 1.5344206748140598e+01 0 2 -1 +316 2 1 -1.5900000000000000e-01 7.5638948567565523e+00 1.5465275788864895e+01 7.5002314025299768e+00 -1 0 1 +156 1 3 -5.5710000000000004e-01 9.2116309722692442e+00 5.6687224765184285e-01 4.4843301926142223e+00 -1 3 1 +162 1 5 4.2409999999999998e-01 9.4548158322523896e+00 3.4375659309514139e-01 3.5940137705952413e+00 -1 3 1 +157 1 4 5.2999999999999999e-02 9.2583116405891346e+00 3.1047270099050479e+00 3.2249393706005556e+00 -1 3 1 +84 1 3 -5.5710000000000004e-01 1.0860449850998783e+01 1.8390420666843914e+00 7.2664590974619419e+00 2 1 -1 +187 1 4 5.2999999999999999e-02 8.8040283707490978e+00 6.5318717227856320e+00 2.2200586412938259e+00 -1 -2 -2 +358 2 4 5.2999999999999999e-02 1.0789288680348228e+01 7.2887190216926072e+00 6.9080463480399192e+00 -1 2 -3 +188 1 4 5.2999999999999999e-02 9.5728150655844431e+00 5.1755297662578208e+00 2.8888107439049766e+00 -1 -2 -2 +159 1 4 5.2999999999999999e-02 8.5521182710731196e+00 1.8318065668163159e+00 2.2128025843205918e+00 -1 3 1 +181 1 1 -1.5900000000000000e-01 8.5669375723676602e+00 6.5652625664989177e+00 4.3867847139993428e+00 -1 -2 -2 +90 1 5 4.2409999999999998e-01 1.0351176527482956e+01 1.3298946600255865e+00 6.6496081268436509e+00 2 1 -1 +186 1 4 5.2999999999999999e-02 8.9886695489356327e+00 5.9270215001901549e+00 5.1821787706155886e+00 -1 -2 -2 +155 1 2 2.7000000000000000e-02 8.1297084214431514e+00 1.5488106836073001e+00 4.2386208013496480e+00 -1 3 1 +182 1 2 2.7000000000000000e-02 9.3636971153506572e+00 6.2593357586336422e+00 3.1088087571604683e+00 -1 -2 -2 +286 2 4 5.2999999999999999e-02 9.6156947581261605e+00 -5.2528073204852199e-01 1.5807267348061322e+00 0 1 1 +183 1 3 -5.5710000000000004e-01 1.0599604690095415e+01 6.9452888928753209e+00 3.1556963993367440e+00 -1 -2 -2 +154 1 1 -1.5900000000000000e-01 8.3884016008613145e+00 2.4800578312300829e+00 3.0742119330435669e+00 -1 3 1 +360 2 5 4.2409999999999998e-01 1.1682950857303588e+01 6.7739609598953354e+00 4.9143894816802547e+00 -1 2 -3 +161 1 4 5.2999999999999999e-02 8.0448263132971327e+00 2.0669426534919357e+00 5.1833968971051210e+00 -1 3 1 +68 1 4 5.2999999999999999e-02 7.9890058400855137e+00 4.7266528420751328e+00 9.1568699554188058e+00 0 0 0 +64 1 1 -1.5900000000000000e-01 8.1337466227446775e+00 5.7724283884148102e+00 9.4789775799576059e+00 0 0 0 +69 1 4 5.2999999999999999e-02 8.1362299705628942e+00 5.8433405236914187e+00 1.0532941226716533e+01 0 0 0 +87 1 4 5.2999999999999999e-02 1.0437505674805731e+01 2.0235424690614292e+00 1.0658303865850529e+01 2 1 -1 +134 1 4 5.2999999999999999e-02 8.8686515114585127e+00 5.5085497046735119e+00 1.5092875532655620e+01 -1 -2 0 +88 1 4 5.2999999999999999e-02 9.2107393172120027e+00 1.6285147361338947e+00 8.5146995672153114e+00 2 1 -1 +127 1 1 -1.5900000000000000e-01 7.9586423270215265e+00 3.6715812631622109e+00 1.4333087259446444e+01 -1 -2 0 +131 1 4 5.2999999999999999e-02 8.7293627937132676e+00 3.1913899004533977e+00 1.3750122532180828e+01 -1 -2 0 +89 1 4 5.2999999999999999e-02 1.0511084372663500e+01 4.8473741595420061e-01 8.8106454173645403e+00 2 1 -1 +82 1 1 -1.5900000000000000e-01 1.0872532076313679e+01 2.3351996212656418e+00 9.6711022465678553e+00 2 1 -1 +133 1 4 5.2999999999999999e-02 8.6954730331877634e+00 5.4481175624070737e+00 1.3273569911478313e+01 -1 -2 0 +83 1 2 2.7000000000000000e-02 1.0334154504095057e+01 1.5046661317926047e+00 8.5331421042855577e+00 2 1 -1 +85 1 4 5.2999999999999999e-02 1.0836905132301272e+01 3.3791026952598200e+00 9.5680950327833418e+00 2 1 -1 +231 1 4 5.2999999999999999e-02 1.1193391168936675e+01 -3.6222571376251050e-01 1.3206024260148506e+01 2 1 0 +67 1 4 5.2999999999999999e-02 9.1182231186361129e+00 6.0363565583719865e+00 9.2424750196608692e+00 0 0 0 +128 1 2 2.7000000000000000e-02 8.1646087054089840e+00 5.1999502949935303e+00 1.4270674434984441e+01 -1 -2 0 +130 1 4 5.2999999999999999e-02 8.0157387519909058e+00 3.3420906546111819e+00 1.5399718239038574e+01 -1 -2 0 +212 1 4 5.2999999999999999e-02 8.9413552386928501e+00 1.0873406532563159e+01 6.4848473125074086e+00 -1 0 3 +335 2 2 2.7000000000000000e-02 1.0104160364079160e+01 1.0148714945846796e+01 9.9485732076950839e-01 1 0 1 +313 2 4 5.2999999999999999e-02 1.1373710986111558e+01 1.0826262771757030e+01 5.4604529115855147e+00 1 -2 3 +339 2 4 5.2999999999999999e-02 1.0966038521771825e+01 8.2970753530771475e+00 3.2905956176891982e-01 1 0 1 +334 2 1 -1.5900000000000000e-01 1.0300433393363313e+01 9.0929013171688862e+00 -6.7207675823449553e-02 1 0 1 +307 2 1 -1.5900000000000000e-01 1.1172006421546584e+01 1.3010003140525077e+01 5.6119631267625190e+00 1 -2 3 +310 2 4 5.2999999999999999e-02 1.1170615156688815e+01 1.3861804905086363e+01 4.9118389519761729e+00 1 -2 3 +341 2 4 5.2999999999999999e-02 1.0996823692593932e+01 1.0755499842146008e+01 1.0246601944509077e+00 1 0 1 +342 2 5 4.2409999999999998e-01 9.6594509136544175e+00 1.0237981529921973e+01 2.8311987831730652e+00 1 0 1 +281 2 2 2.7000000000000000e-02 9.2852346868354196e+00 1.4660954137905181e+01 1.4740356341659164e+00 0 0 1 +336 2 3 -5.5710000000000004e-01 9.6634070651559156e+00 9.4985749596345634e+00 2.2174733182891742e+00 1 0 1 +282 2 3 -5.5710000000000004e-01 1.0181394125142759e+01 1.3994791709275203e+01 2.3283384468989299e+00 0 0 1 +208 1 1 -1.5900000000000000e-01 8.4428393914839539e+00 9.9830386812442278e+00 6.7282728674099328e+00 -1 0 3 +312 2 4 5.2999999999999999e-02 1.0187223560933251e+01 1.2998586996252195e+01 6.0705343473749744e+00 1 -2 3 +309 2 3 -5.5710000000000004e-01 1.0212419317309230e+01 1.1570313964224166e+01 4.0428159912660435e+00 1 -2 3 +340 2 4 5.2999999999999999e-02 9.2206354367878944e+00 1.0769604570078714e+01 7.3065016536788097e-01 1 0 1 +213 1 4 5.2999999999999999e-02 9.2088602619228475e+00 9.1887682621283879e+00 6.8062696825812727e+00 -1 0 3 +322 2 4 5.2999999999999999e-02 8.5414502958772935e+00 1.4373914795052688e+01 6.0240397039661362e+00 -1 0 1 +338 2 4 5.2999999999999999e-02 9.3100969669360012e+00 8.6084285765921731e+00 -1.9732781156530022e-01 1 0 1 +308 2 2 2.7000000000000000e-02 1.1368826037920297e+01 1.1722874837845604e+01 4.8839720472104045e+00 1 -2 3 +280 2 1 -1.5900000000000000e-01 7.9100230543701278e+00 1.4495552649668136e+01 2.0656147345365556e+00 0 0 1 +315 2 5 4.2409999999999998e-01 1.0223759793906179e+01 1.2472291845226792e+01 3.7266616684814000e+00 1 -2 3 +185 1 4 5.2999999999999999e-02 8.7010797734007355e+00 7.5330944565223863e+00 4.7445037809920647e+00 -1 -2 -2 +288 2 5 4.2409999999999998e-01 1.1037834392256393e+01 1.4383626577469434e+01 2.1750152528548177e+00 0 0 1 +189 1 5 4.2409999999999998e-01 1.0399385084476208e+01 7.7977100250299483e+00 2.7463815577788830e+00 -1 -2 -2 +215 1 4 5.2999999999999999e-02 7.9247834571607578e+00 9.7940076374838476e+00 4.6589118344492171e+00 -1 0 3 +285 2 4 5.2999999999999999e-02 7.9374478933061132e+00 1.4664376421306429e+01 3.1443210002633526e+00 0 0 1 +287 2 4 5.2999999999999999e-02 9.4475213530747624e+00 1.4394818965961173e+01 4.0715441598515034e-01 0 0 1 +14 2 4 5.2999999999999999e-02 9.2744773126424391e+00 1.3041583386685758e+01 1.4829102674994379e+01 2 0 1 +50 1 4 5.2999999999999999e-02 8.9511841416338171e+00 1.1149882010467024e+01 1.1518130386087744e+01 2 -1 0 +211 1 4 5.2999999999999999e-02 7.9841341499645138e+00 9.9478538319266274e+00 7.7551558470045023e+00 -1 0 3 +27 1 5 4.2409999999999998e-01 9.5778059962744386e+00 1.3380252472495224e+01 1.0392632803111699e+01 -2 -2 0 +46 1 1 -1.5900000000000000e-01 8.1377428110186649e+00 1.0734307356023416e+01 1.0871864890808123e+01 2 -1 0 +16 2 4 5.2999999999999999e-02 9.0958395063572333e+00 1.4677675434113384e+01 1.3100540777642989e+01 2 0 1 +20 1 2 2.7000000000000000e-02 1.1486050058113634e+01 1.3448671764521855e+01 9.6941184287369140e+00 -2 -2 0 +10 2 1 -1.5900000000000000e-01 8.4034399470603418e+00 1.2986785017556105e+01 1.4116063049392627e+01 2 0 1 +48 1 3 -5.5710000000000004e-01 7.8176460599725628e+00 1.3096523745692528e+01 1.0179362131845584e+01 2 -1 0 +21 1 3 -5.5710000000000004e-01 1.0486120852569254e+01 1.3701110052369428e+01 1.0748632119034456e+01 -2 -2 0 +320 2 4 5.2999999999999999e-02 8.4762642403205000e+00 1.5433181211268197e+01 8.1225259219123451e+00 -1 0 1 +239 1 4 5.2999999999999999e-02 8.0921486339998445e+00 8.5588314855595549e+00 1.3997594094922059e+01 0 2 -1 +15 2 4 5.2999999999999999e-02 8.7855773515964763e+00 1.2470303352594167e+01 1.3265177102139468e+01 2 0 1 +51 1 4 5.2999999999999999e-02 8.5747158993971162e+00 1.0258555392933532e+01 1.0007864790145044e+01 2 -1 0 +25 1 4 5.2999999999999999e-02 1.1117426557390107e+01 1.3976278312291045e+01 8.7782620117506998e+00 -2 -2 0 +234 1 5 4.2409999999999998e-01 1.1507715801073132e+01 1.3711706669284597e+01 1.2378470937186247e+01 2 0 0 +11 2 2 2.7000000000000000e-02 8.1278901551229090e+00 1.4394512982111573e+01 1.3532051932348317e+01 2 0 1 +238 1 4 5.2999999999999999e-02 7.7993210603751839e+00 1.0255894128363215e+01 1.4024668755424017e+01 0 2 -1 +24 1 4 5.2999999999999999e-02 1.0765661970354536e+01 1.1528181975476178e+01 8.9540971975702899e+00 -2 -2 0 +79 1 4 5.2999999999999999e-02 1.1529429124800735e+01 1.0224181721684964e+01 1.2665962898851596e+01 0 1 1 +337 2 4 5.2999999999999999e-02 1.0725597967549060e+01 9.5137235168461611e+00 1.5289054709435218e+01 1 0 0 +19 1 1 -1.5900000000000000e-01 1.1566583440338508e+01 1.1964988075382864e+01 9.5284817273660476e+00 -2 -2 0 +17 2 4 5.2999999999999999e-02 8.0834893196162341e+00 1.5068108455576365e+01 1.4393562219348881e+01 2 0 1 +78 1 4 5.2999999999999999e-02 1.1396072236163544e+01 7.9852389235702947e+00 1.3633273541956022e+01 0 1 1 +13 2 4 5.2999999999999999e-02 7.6730564887009320e+00 1.2411615031527756e+01 1.4644593824838653e+01 2 0 1 +49 1 4 5.2999999999999999e-02 7.6413954112068021e+00 9.9062847935751428e+00 1.1431624352499037e+01 2 -1 0 +141 1 4 5.2999999999999999e-02 1.2807542939117589e+01 2.4554368769571724e+00 5.2034920364338362e+00 0 -1 0 +218 1 2 2.7000000000000000e-02 1.2922682523640390e+01 4.6248710125357109e+00 5.2480200640222741e-01 -3 0 0 +118 1 1 -1.5900000000000000e-01 1.4060405916454187e+01 -5.9880662762357106e-01 5.7171738009647575e+00 1 0 -1 +139 1 4 5.2999999999999999e-02 1.3105809313523743e+01 3.6237994415089139e+00 3.8361473304841587e+00 0 -1 0 +140 1 4 5.2999999999999999e-02 1.1933948919328554e+01 4.0015455353570237e+00 4.9684670082131062e+00 0 -1 0 +1 1 1 -1.5900000000000000e-01 1.3149470704018125e+01 8.6947582243124732e-01 1.0048237366907846e+00 -2 0 2 +2 1 2 2.7000000000000000e-02 1.3152752968487757e+01 3.4841627622548565e-01 2.4344534889241083e+00 -2 0 2 +8 1 4 5.2999999999999999e-02 1.4209450312424767e+01 3.5203505571627369e-01 2.8542054120881430e+00 -2 0 2 +136 1 1 -1.5900000000000000e-01 1.2879507173855917e+01 3.5223740316256666e+00 4.8610165641351495e+00 0 -1 0 +138 1 3 -5.5710000000000004e-01 1.4551351354126886e+01 5.4100851226597850e+00 4.9528066115848484e+00 0 -1 0 +142 1 4 5.2999999999999999e-02 1.4809736318867099e+01 3.5251913591581019e+00 5.5872226214937903e+00 0 -1 0 +137 1 2 2.7000000000000000e-02 1.4023064292283340e+01 4.2688763281035005e+00 5.5611221086662903e+00 0 -1 0 +4 1 4 5.2999999999999999e-02 1.3631805132609127e+01 8.3407379247046665e-02 3.9203711154149423e-01 -2 0 2 +144 1 5 4.2409999999999998e-01 1.3970996198238410e+01 6.0988483237499755e+00 5.2493130945681852e+00 0 -1 0 +224 1 4 5.2999999999999999e-02 1.2548442032112472e+01 3.6719444300055128e+00 8.7879497708987508e-01 -3 0 0 +6 1 4 5.2999999999999999e-02 1.2023865404691659e+01 8.3370174423779186e-01 7.2138847317049959e-01 -2 0 2 +123 1 4 5.2999999999999999e-02 1.3072642615265963e+01 -1.3867566268486931e-01 5.5049625114743757e+00 1 0 -1 +5 1 4 5.2999999999999999e-02 1.3593672295527497e+01 1.8453264668440030e+00 9.1203944463628428e-01 -2 0 2 +219 1 3 -5.5710000000000004e-01 1.1961902372417345e+01 5.7282389469267425e+00 6.5177701142174294e-01 -3 0 0 +119 1 2 2.7000000000000000e-02 1.5235360194708083e+01 4.1668267835651651e-01 5.9210554956527766e+00 1 0 -1 +124 1 4 5.2999999999999999e-02 1.5369651818655491e+01 7.5052674983158729e-01 6.9653773203976943e+00 1 0 -1 +354 2 3 -5.5710000000000004e-01 1.2302143964834610e+01 7.2438216375881730e+00 5.4436636318356912e+00 -1 2 -3 +225 1 5 4.2409999999999998e-01 1.1757826313121214e+01 5.8749084270058498e+00 1.5960111287329157e+00 -3 0 0 +223 1 4 5.2999999999999999e-02 1.3660628470319974e+01 4.7351083583035862e+00 1.3183715610385653e+00 -3 0 0 +125 1 4 5.2999999999999999e-02 1.5013703127136942e+01 1.2536320201143152e+00 5.1465613471915601e+00 1 0 -1 +7 1 4 5.2999999999999999e-02 1.2463909127211082e+01 9.2546070180960860e-01 2.9636479408208944e+00 -2 0 2 +143 1 4 5.2999999999999999e-02 1.3887273433286534e+01 4.5345399243448945e+00 6.6282330370820883e+00 0 -1 0 +353 2 2 2.7000000000000000e-02 1.1924994232584016e+01 7.2473158304682386e+00 6.8385685032726613e+00 -1 2 -3 +269 1 4 5.2999999999999999e-02 1.5760963614066590e+01 6.1149410144111389e+00 2.5665272817650129e+00 2 2 1 +220 1 4 5.2999999999999999e-02 1.4050979373717606e+01 3.4721032940854668e+00 -8.0500015760591126e-01 -3 0 0 +379 3 8 5.2999999999999999e-02 1.4422253808943157e+01 4.7755601995450880e-01 9.0131721386370547e+00 -7 -4 0 +374 3 8 5.2999999999999999e-02 1.5282789153056640e+01 2.6971693083434243e+00 1.3382477577499159e+01 -7 -4 0 +229 1 4 5.2999999999999999e-02 1.2568162779191592e+01 5.3565251073131259e-01 1.3612780050418687e+01 2 1 0 +221 1 4 5.2999999999999999e-02 1.3980879245655803e+01 5.1405074199645453e+00 1.4947334656431547e+01 -3 0 -1 +377 3 8 5.2999999999999999e-02 1.5342314611375290e+01 2.4272092933630951e+00 1.0287055089055594e+01 -7 -4 0 +222 1 4 5.2999999999999999e-02 1.2569294960080246e+01 4.0126240603752654e+00 1.4678821633013927e+01 -3 0 -1 +366 3 7 -1.0600000000000000e-01 1.4907421829403109e+01 2.0737780571536568e-01 9.9727558341105738e+00 -7 -4 0 +378 3 8 5.2999999999999999e-02 1.4099917061306339e+01 1.6831154031233382e+00 1.1300514895115835e+01 -7 -4 0 +365 3 7 -1.0600000000000000e-01 1.5104958425665245e+01 1.4370035127949508e+00 1.0883575764848668e+01 -7 -4 0 +60 1 4 5.2999999999999999e-02 1.4960706699763765e+01 6.3592639426594921e+00 8.5878582532463899e+00 1 -1 1 +86 1 4 5.2999999999999999e-02 1.1951461103754745e+01 2.1240760136385064e+00 9.8020955150870126e+00 2 1 -1 +359 2 4 5.2999999999999999e-02 1.2266432982927657e+01 6.3374402052760130e+00 7.3355177721679734e+00 -1 2 -3 +226 1 1 -1.5900000000000000e-01 1.2092557771867018e+01 -4.4058942212034891e-01 1.3832368935492422e+01 2 1 0 +230 1 4 5.2999999999999999e-02 1.1880435061270809e+01 -4.9671921191360158e-01 1.4975844498078315e+01 2 1 0 +380 3 8 5.2999999999999999e-02 1.4296726531360537e+01 -4.8266680296645109e-01 1.0490739133385251e+01 -7 -4 0 +217 1 1 -1.5900000000000000e-01 1.3411949716394872e+01 4.3316903790264876e+00 1.5398271728315025e+01 -3 0 -1 +314 2 4 5.2999999999999999e-02 1.2299417855346718e+01 1.1713394888766972e+01 4.3081085415416318e+00 1 -2 3 +247 1 4 5.2999999999999999e-02 1.4654482499255554e+01 1.0974355276554197e+01 6.7095448611658410e+00 -1 1 1 +250 1 4 5.2999999999999999e-02 1.5512852559359438e+01 1.1354554794818975e+01 4.5154758672460096e+00 -1 1 1 +3 1 3 -5.5710000000000004e-01 1.2599072026201753e+01 1.5278349783992885e+01 2.6282263996813389e+00 -2 -1 2 +175 1 4 5.2999999999999999e-02 1.4668265160764861e+01 9.7706318123258811e+00 3.1661363643506784e+00 0 1 2 +350 2 4 5.2999999999999999e-02 1.5527984845343283e+01 1.2407974585850965e+01 -4.7821588353246952e-01 0 -2 -1 +9 1 5 4.2409999999999998e-01 1.3280941972757887e+01 1.4631525462730986e+01 2.2959924614257070e+00 -2 -1 2 +180 1 5 4.2409999999999998e-01 1.3753041533545819e+01 9.7973349678797614e+00 -3.0914039370882895e-01 0 1 2 +351 2 5 4.2409999999999998e-01 1.3586376685028643e+01 1.2288367637811668e+01 1.0056142870049534e+00 0 -2 -1 +176 1 4 5.2999999999999999e-02 1.4509116049774622e+01 8.0607693121531625e+00 3.3365139371424846e+00 0 1 2 +172 1 1 -1.5900000000000000e-01 1.4159352495889458e+01 8.9164939456746737e+00 2.8315288087691428e+00 0 1 2 +345 2 3 -5.5710000000000004e-01 1.4119071248273837e+01 1.3097712323158357e+01 1.0357972193739493e+00 0 -2 -1 +174 1 3 -5.5710000000000004e-01 1.3946635315224846e+01 9.9013619893655260e+00 6.6006290858625727e-01 0 1 2 +173 1 2 2.7000000000000000e-02 1.4190061303123382e+01 8.6733464226158148e+00 1.3176659917913480e+00 0 1 2 +122 1 4 5.2999999999999999e-02 1.4362811931519470e+01 1.5057677346769777e+01 4.8449893339358949e+00 1 -1 -1 +177 1 4 5.2999999999999999e-02 1.3067773671883565e+01 9.0251145366823451e+00 3.1082414307324071e+00 0 1 2 +178 1 4 5.2999999999999999e-02 1.3360545655758596e+01 7.9852953967359674e+00 1.0518669139106946e+00 0 1 2 +357 2 4 5.2999999999999999e-02 1.3599195301422739e+01 8.4558323403678575e+00 7.2425256239106552e+00 -1 2 -3 +179 1 4 5.2999999999999999e-02 1.5162628868630680e+01 8.2860510820948559e+00 1.0313553716859654e+00 0 1 2 +244 1 1 -1.5900000000000000e-01 1.5244052112169854e+01 1.1832766779177508e+01 6.4278248841079009e+00 -1 1 1 +311 2 4 5.2999999999999999e-02 1.1889521383550157e+01 1.3185764261632503e+01 6.4728627500766445e+00 1 -2 3 +248 1 4 5.2999999999999999e-02 1.4627330280703411e+01 1.2643291329978981e+01 6.0715998238158315e+00 -1 1 1 +121 1 4 5.2999999999999999e-02 1.3861050260147465e+01 1.4940027437464387e+01 6.5310221227939955e+00 1 -1 -1 +356 2 4 5.2999999999999999e-02 1.1980757203615767e+01 9.3258625038534326e+00 6.9042809693156659e+00 -1 2 -3 +344 2 2 2.7000000000000000e-02 1.5472162779288194e+01 1.2693045238408656e+01 6.2906225554624129e-01 0 -2 -1 +80 1 4 5.2999999999999999e-02 1.3216957923494238e+01 9.9746799991140858e+00 1.2283437262940408e+01 0 1 1 +292 2 4 5.2999999999999999e-02 1.4663085140970523e+01 1.1727584020111706e+01 1.1186967026437744e+01 -2 2 1 +294 2 4 5.2999999999999999e-02 1.5161799592658738e+01 1.3347965104722665e+01 1.1273083458468051e+01 -2 2 1 +77 1 4 5.2999999999999999e-02 1.2439835294385553e+01 7.8110679930953211e+00 1.2260222769269959e+01 0 1 1 +61 1 4 5.2999999999999999e-02 1.5156529789136417e+01 8.2702978219429024e+00 1.0281453254447523e+01 1 -1 1 +74 1 2 2.7000000000000000e-02 1.2469270240933977e+01 9.7870256503806417e+00 1.3043148975625643e+01 0 1 1 +249 1 4 5.2999999999999999e-02 1.5750161213976483e+01 1.2111740515507130e+01 7.4153952526215150e+00 -1 1 1 +233 1 4 5.2999999999999999e-02 1.3165859382332435e+01 1.4882187658660389e+01 1.2177657472418893e+01 2 0 0 +23 1 4 5.2999999999999999e-02 1.2452055085946672e+01 1.1569133567807077e+01 9.0282108538507249e+00 -2 -2 0 +352 2 1 -1.5900000000000000e-01 1.2519908332064670e+01 8.4759307890289435e+00 7.4619883745485662e+00 -1 2 -3 +232 1 4 5.2999999999999999e-02 1.3865242514022725e+01 1.4525192960604228e+01 1.3778863486573222e+01 2 0 0 +227 1 2 2.7000000000000000e-02 1.2889961231112245e+01 1.4705115534228161e+01 1.3268734015123606e+01 2 0 0 +75 1 3 -5.5710000000000004e-01 1.2881055065673916e+01 1.0593490018993428e+01 1.4134348807228916e+01 0 1 1 +73 1 1 -1.5900000000000000e-01 1.2370217893393047e+01 8.3058465008733666e+00 1.3263708278356461e+01 0 1 1 +228 1 3 -5.5710000000000004e-01 1.2152013457181216e+01 1.3451044734107516e+01 1.3165636351688693e+01 2 0 0 +26 1 4 5.2999999999999999e-02 1.2441257470700481e+01 1.3948431690177218e+01 1.0024370950041961e+01 -2 -2 0 +81 1 5 4.2409999999999998e-01 1.2948290886100338e+01 1.1513083643048551e+01 1.3803976352571391e+01 0 1 1 +355 2 4 5.2999999999999999e-02 1.2353364642259017e+01 8.5794222162755176e+00 8.5270648840978698e+00 -1 2 -3 +289 2 1 -1.5900000000000000e-01 1.5575390175825060e+01 1.2338564703995541e+01 1.1161060441308058e+01 -2 2 1 +76 1 4 5.2999999999999999e-02 1.3166339896315861e+01 7.7999082619664470e+00 1.3815652908080795e+01 0 1 1 +22 1 4 5.2999999999999999e-02 1.1753858593249781e+01 1.1430885221468802e+01 1.0497300967152034e+01 -2 -2 0 + +Velocities + +266 1.8936512536671540e-04 1.0386143507911384e-02 2.8772843261361550e-02 +369 -4.2225656215993855e-02 1.5375937686548003e-02 -4.0778809048515304e-03 +262 -3.8344180957968032e-03 -6.2719017960211206e-04 3.4111673247650539e-03 +32 -2.0281931720253919e-02 -5.7943788544792913e-03 4.1819442697626115e-03 +109 4.8593525608156725e-03 -1.3845750582790492e-03 8.5035329636003985e-03 +368 -2.0545646629227362e-02 1.6663517904503808e-02 4.4681851482782165e-03 +265 -3.2106350828211734e-02 -7.6256913884020497e-03 5.6790417898946637e-03 +33 2.5193122895226433e-02 1.9014759540613973e-02 5.6665810043671216e-03 +263 1.1973078431465204e-03 -2.2157072455718046e-03 -4.6779681374755624e-03 +39 1.6629034431053439e-03 -3.2001997617674680e-03 -1.7824201312147032e-03 +112 -2.5310691518209756e-02 1.0553930301412336e-02 -9.1975080739527641e-03 +120 1.4887331491330040e-03 5.2453996462116202e-03 -2.9346712305252477e-04 +264 4.3452210471030747e-03 -3.7525008442697559e-03 -6.6132681728344519e-04 +270 1.5866805389547864e-03 -2.6212778480186105e-02 2.1291457454397610e-02 +267 -2.8371617505925758e-02 -2.8610824882808913e-02 3.1365323987913980e-02 +268 6.7417480521994380e-03 4.9718757701798328e-03 -1.4744220350319311e-03 +45 -1.2397999838913539e-02 -7.9505432752355904e-03 5.4733500873235920e-03 +31 1.0554131135050070e-02 -1.1486380675871620e-02 1.8654599609518378e-02 +126 2.5020177654302502e-02 4.1593094888217599e-03 -8.0094970153350639e-03 +28 6.1254969165619429e-03 7.9225147293273557e-03 -1.2266518154058159e-02 +114 -5.5608879607977803e-03 2.0298456430731644e-02 -1.0491998213308092e-02 +273 -2.8780066817789794e-04 2.8515667929187249e-03 2.0063673848983057e-03 +258 -1.1033274213795873e-02 -1.1879020226196708e-02 1.5305525061954444e-02 +37 -3.3673184647958938e-04 -2.8972225563497541e-03 -2.3938571177920618e-03 +38 -5.6680762919802865e-03 -8.1865581186607670e-03 -7.8647765095548624e-05 +41 -1.1247776926372039e-02 -6.9615651926717287e-03 1.5781846223914348e-02 +257 1.2560574113038785e-02 7.0029804079747232e-03 -2.3922417038415673e-03 +42 1.2877391782319881e-02 1.6527063945771598e-02 -2.1189633116976317e-02 +370 1.0559304198488190e-02 -3.8950112428781956e-02 3.8850681568369191e-03 +40 1.4421769883483612e-02 -1.5292940562438663e-02 5.1919509143647765e-03 +375 -6.9428482277299588e-03 -1.9213923367949613e-02 2.1371620941533484e-02 +376 2.8869991193796667e-02 -9.1581597852474321e-03 2.9403817076780019e-03 +373 7.9903095169662022e-04 -6.4897009371990208e-04 6.7319596201710101e-03 +372 2.1406721014398861e-02 1.5590105862031521e-02 -2.2925100185724481e-02 +371 -2.8155788733260066e-03 1.0392942592637872e-02 -2.0109747470955949e-02 +367 3.0493656279418201e-03 2.1310941643606809e-03 2.7858743021052469e-03 +361 7.3223236062869663e-03 1.4845580021330945e-03 -8.5000357036892028e-04 +362 -9.3917073014821578e-04 1.7416087536355606e-03 -3.9340906251708078e-03 +58 -1.6566303484302214e-02 1.0234669989522003e-02 2.3179712518987847e-03 +253 2.8748322196189167e-03 -2.5944275430198390e-03 3.2623438450020883e-03 +364 2.4550359345392983e-03 -1.9703406528173112e-03 2.2481055537616292e-03 +363 5.2814138825792809e-03 6.1016678998494989e-05 3.0054953557639638e-03 +55 -2.5774732454156711e-03 3.6838974762524331e-03 -3.4372374753458305e-03 +43 6.7185043167847991e-03 1.5713496515463193e-02 1.6384083432981790e-02 +44 -2.2262679345126601e-02 2.5063064220394771e-02 5.0600661263548331e-03 +256 -2.1722622133352472e-02 2.2148361693769352e-03 -2.2341408980985356e-03 +383 -2.1949227664423202e-02 -6.1542628754688968e-03 5.5808660861834058e-04 +59 5.9526007816247568e-03 -1.8462071587261656e-02 5.5252825097831830e-03 +259 3.3417912514708435e-03 2.4209287024892428e-02 5.0370547766681100e-03 +260 -2.2113714705988944e-02 -7.4866415523439480e-03 1.3328395942304460e-02 +246 -1.3190411338701101e-03 4.6917788737982540e-03 -6.5458591292830452e-04 +194 3.9585200488565092e-03 -2.4828114208643230e-02 1.9320702426413011e-02 +306 2.6776634000939534e-02 -1.6558244688795850e-02 -7.1091338056283454e-03 +169 5.3615489147791654e-03 -3.6687545366993310e-03 8.0126869815119236e-03 +29 -5.9389354070836448e-03 -1.9386983905644913e-03 -1.4400109123018500e-03 +347 1.0090613989544629e-02 -3.3788173323256749e-03 -1.2114802284464226e-02 +245 5.6951699250683378e-03 -1.1632886667384735e-02 -3.3714466640511042e-03 +346 6.6721984932859380e-03 -2.3287934714730604e-02 1.4712503187496893e-02 +105 1.2446703458113665e-02 -1.5346870298872505e-02 -4.3502583058042395e-02 +190 -4.3291164836933163e-03 -8.7992349459955366e-03 -8.3435631051371958e-03 +252 -1.5315587372997964e-02 -7.5308993390653259e-03 1.8818755480478185e-02 +195 -1.2271693957806069e-02 -1.9463391059003292e-02 -3.9824481274834310e-02 +193 -1.2694924426858809e-02 -1.5940361837868254e-02 5.4444766394936214e-03 +251 7.4871523322245061e-03 2.5187126485764218e-02 -1.4228616454333612e-02 +113 1.1179444565599968e-02 2.0389042645383047e-03 4.4478662349386388e-03 +35 6.6620438997363786e-03 -5.0124458727132132e-03 8.5556499591691385e-03 +34 3.6433519193539120e-02 4.2179498901204905e-02 -1.3429470500617120e-02 +300 -7.4904626117884337e-04 -5.6127967844407233e-04 -4.6977490741481392e-03 +348 2.9858073847648513e-02 8.3658181257103819e-03 1.7314720975101221e-03 +104 -1.8527014742383410e-02 1.8755447045601728e-03 -3.2145011253408677e-03 +343 -1.9999791867733128e-03 -1.2440969908437953e-02 4.5321178044979062e-03 +198 1.2566826852983774e-03 2.7696536855670137e-03 1.3254341516643920e-02 +349 8.3287234189632891e-03 -8.0401807095707781e-03 4.4232087926196510e-03 +381 -3.8776043099671489e-02 3.5865652172264929e-02 -1.1395482920835585e-02 +62 -5.7115567787604452e-04 3.6426323314265908e-03 2.2278991261615200e-02 +165 -5.3120394119590350e-04 -6.7502809385720916e-04 -1.6970989036856510e-03 +296 1.4991339651612111e-03 4.1366655832248914e-03 4.2839919291317106e-02 +57 -9.6096965139561442e-03 1.5466099089024312e-03 -3.8845808858066948e-03 +94 -5.8079984818782552e-03 -3.1041161013387946e-03 1.6143454781161765e-02 +291 -3.3844378452774953e-03 -5.2748111270498497e-03 4.9360265257518961e-05 +304 3.9848758999260500e-03 -3.4240725154086923e-02 7.9505692819114866e-03 +297 -3.6091617232930449e-03 1.3840425131624761e-02 -4.3315599005410918e-03 +63 -1.6744025620820401e-02 -1.4197416041372278e-02 4.4006788658492273e-03 +168 -1.2675285653039417e-02 -1.2613470560220880e-02 -1.1703784877342898e-02 +56 1.8909335340692752e-04 4.7753383995033580e-03 -3.4171750499867354e-03 +93 3.3867941701345061e-03 6.9484584077674737e-03 -2.3083363797983268e-04 +103 -2.9291297400358674e-02 4.0102391512003137e-04 -5.5384680298956645e-03 +99 -1.1063819524518598e-03 -1.4914570151567230e-02 2.5467576805029476e-02 +290 9.3961508808479040e-03 3.7726529397140245e-03 -4.4162118861462890e-05 +163 2.0933959385821175e-03 -1.0752419146721789e-03 2.9613892997085614e-03 +295 8.0886333615966810e-03 -1.6850969761311119e-02 8.5078432877886290e-03 +164 -4.6823177178576848e-03 5.7134981138482496e-04 -4.7865260128847802e-03 +167 -2.9379627191847345e-02 -2.4666411582149744e-02 -1.1781378114705317e-03 +98 6.6425168231090351e-03 -1.8512732071780873e-02 2.2523623091318796e-02 +170 5.3189161547112862e-03 -1.3547226471603214e-02 2.6518438799820080e-02 +166 -9.0367756446463905e-03 1.5654551684867596e-02 2.3926515948342910e-02 +301 1.2201975735135607e-02 9.5496091538419224e-03 7.8538224404563622e-03 +92 1.6158535486074748e-03 -4.6251578297577665e-04 -2.2666379251720810e-03 +171 2.3048179352363899e-03 -7.4203906453994351e-03 1.2709018471100385e-02 +293 9.2945720755842828e-03 5.4670591226524123e-03 1.1058575240949790e-03 +382 -1.1815858001334410e-02 -1.1416216311361988e-02 1.4755655657950164e-03 +100 -6.1419931344806975e-03 -1.1160229968810856e-03 1.5348167621421394e-03 +319 3.5502978216529688e-02 -7.3187452329209609e-03 -3.5822943706291216e-02 +153 1.1993653130318447e-04 6.4216274783857651e-03 1.6305445219362738e-02 +329 -6.9958848814019011e-03 1.8777970872521851e-02 2.7999302166868086e-03 +152 -1.6016991392231464e-02 1.6399453101869080e-02 -3.9846151363857000e-03 +146 -2.5470176149514578e-03 2.4598045257864169e-03 1.6240779500255838e-03 +158 -2.1196771876342588e-02 1.7924503398410403e-02 8.0813714958458734e-03 +148 9.6783179189164591e-03 1.4767278042529145e-02 -1.1520622483192015e-03 +328 3.5985163709307197e-02 2.1295702867848945e-02 1.4145708141660093e-02 +184 2.9987951197217835e-03 -3.2475433365609999e-02 -3.1205354600660852e-02 +272 -8.3936143612015242e-03 -4.3126063121145686e-03 3.1224197646124116e-03 +147 2.8466649974120397e-03 -3.4507686918382467e-03 3.3784677391704792e-03 +327 9.0718006832216590e-04 4.9667035472787530e-03 -1.0213660731533429e-03 +326 -6.2999937974318144e-03 4.4153195910810236e-03 -5.6210665439185414e-03 +110 -8.8800366649654221e-03 5.8749658363989416e-03 4.5140327341124855e-03 +111 2.7212695974215577e-03 -6.4792431805890307e-03 3.3604301458557749e-04 +279 4.8709780597492591e-03 1.1667427945881079e-02 2.2409182194081281e-03 +325 4.0735026809471707e-03 -6.1594344312023881e-03 1.9759397403798051e-03 +278 -8.4216327476297776e-03 -5.8416256155420466e-03 6.3005981890734203e-03 +115 -8.5111610774678773e-03 -8.5714028883075426e-03 -1.5211121285229452e-02 +151 -2.5111222211434913e-03 -1.7438218726608393e-02 -1.2871992373365466e-03 +145 -3.4628000457940520e-03 2.2422417088251963e-03 -5.3194822053057112e-03 +160 -1.4079373055117935e-02 1.3044672124638248e-02 3.1273887564031114e-02 +150 -9.9343962651662603e-03 -9.3793513655717094e-03 -3.9398832203846029e-03 +149 6.1361969123892761e-03 -1.7012279322003759e-02 1.2838823104869761e-02 +277 -1.1790572323618609e-02 -2.0187549205887785e-02 3.3186239712277681e-03 +330 1.7137006595802314e-02 4.4585157501914269e-03 2.2856007624706860e-02 +333 -2.7194871524939716e-02 -5.9045622761693089e-04 3.1918068136950084e-02 +261 -2.2164734800122935e-02 -2.1012948642313736e-03 1.8101246363294760e-02 +200 -1.0468730798737155e-02 -3.8187429442393989e-03 4.1971893643965941e-03 +66 7.9271682097689468e-05 2.3400978561161343e-03 4.2206545491747246e-04 +65 3.5886287993708347e-03 -1.9942254412351973e-03 4.9883459680624895e-03 +255 2.6617801384249537e-03 -4.0683224675665949e-03 1.1063262556618792e-02 +72 -1.3210458806517068e-03 1.6066565513837628e-03 7.7694116809409212e-03 +206 5.6173481183529345e-03 -1.4350724173448674e-02 1.1312878394619929e-02 +135 4.3546446412843616e-02 -2.1173217522768375e-02 -7.0140903294931530e-03 +202 -4.4859191824897320e-04 -1.3448482371122264e-02 1.6582646092569982e-02 +129 4.4751937874907824e-03 -3.8440884903522335e-03 -2.9419014222476308e-03 +132 7.9154511122548083e-03 2.7463145353309435e-02 -3.5784584327767724e-03 +199 3.6474030747581272e-03 -1.7871189669412466e-03 -3.9928975803386439e-03 +201 2.3683804221389646e-03 -1.0348359660032327e-03 1.2755447616457820e-03 +332 -2.9084929710809690e-03 5.2146571077925407e-03 -4.9502772171691875e-04 +204 1.8128775115679438e-02 1.5531913594629498e-02 -1.2791735871676833e-02 +207 7.2037692964837278e-03 1.5113690512175638e-02 7.3636597028109482e-03 +203 5.6654915216951861e-03 1.0535354525140862e-02 8.6340443208452224e-03 +205 1.8261816207674961e-02 -8.2830749047299763e-03 -2.5275481061487414e-03 +70 -1.9609691967777315e-02 2.5211081555091896e-02 -1.8104083249571509e-02 +254 -5.9291106499399326e-04 -3.3209825409203598e-03 -1.2669870425445885e-03 +331 1.5602839563706929e-03 9.1526010107002929e-03 -3.9619175488844723e-03 +284 -4.5901684215871831e-03 3.8003499232125925e-03 -1.2787960859037490e-02 +116 1.5394757748833177e-03 7.1710958691607058e-03 2.5704645341970505e-03 +192 -4.7564894905887563e-03 -2.0855322783822359e-03 -5.8382738781179730e-03 +197 -1.8402298056023590e-02 1.2692438973370447e-02 7.5284384287902309e-03 +117 4.9962164577408404e-03 -1.8044025570810356e-04 3.5578386938241399e-03 +275 -1.4110376906077476e-02 2.4523042160511785e-03 -1.6885138981725972e-02 +323 6.0733499141248223e-03 1.4968629139516212e-02 5.6239462920196588e-03 +209 -1.1030498643521246e-02 7.2628637347931044e-03 -2.0748188870265099e-03 +30 -1.2578521989479016e-03 -3.4059013827492154e-03 -1.2699989559347986e-03 +271 2.0827605046314034e-03 1.8532586217600063e-03 9.6484614142903231e-03 +36 7.5834598158736203e-03 -1.7162349227977929e-02 2.0074387626200854e-02 +274 -9.9282764795701091e-03 -7.7402002348481401e-03 1.4384788925213120e-02 +305 6.6394731834139254e-03 2.8883391628339399e-02 -1.2505417320215146e-02 +210 8.9376221936779898e-04 -8.3183266551022442e-03 -2.5483127163426472e-03 +216 -8.6614396218149276e-03 1.6260259443360851e-02 8.9150613077572365e-03 +324 -1.5542654080858190e-03 -2.8398381931750434e-02 7.6200076736647063e-03 +196 -3.7076721578116298e-02 2.7865693121615922e-03 -1.0370444865611023e-02 +214 -8.5841651984288649e-03 1.1589998969565021e-02 -1.0819505487968039e-02 +191 1.0992863280899761e-03 8.5660211981654659e-04 4.3699242507171413e-03 +317 2.2097590429715781e-03 3.6118544156023657e-03 -6.8814588740716276e-03 +283 2.6206715576576931e-04 -1.8403491495756090e-02 6.9180439053732664e-03 +276 -1.1274892670946024e-02 -4.2087231060356119e-03 -6.9419074056972724e-03 +299 -6.3133341892110135e-04 9.2997968351329324e-03 -2.0272385077742812e-03 +71 1.8185985792021485e-02 -1.0280768764344099e-02 2.7438007153837995e-02 +96 -2.0255688850777925e-02 1.1158544876264141e-02 1.4204338300791528e-03 +108 -7.6429547836941629e-03 -1.8767518398189641e-02 -1.8166288305012428e-02 +54 -1.2976021720829546e-02 1.3462784334149084e-02 1.9734131455219694e-02 +95 1.7679558099171953e-02 -1.0866578826872668e-03 8.1383861891847174e-03 +318 9.6726353874001612e-03 9.1932457383110990e-03 -4.2969020681008965e-03 +52 3.3004953612744978e-03 -1.1448018977679235e-02 -1.6447807210214931e-02 +321 1.9904428504703099e-03 -4.8205436522215190e-03 -1.1476845225803159e-02 +236 -2.5610293597145744e-03 -5.8473005055708722e-03 -1.6109990752345188e-03 +242 -1.9154952105184649e-02 3.9737265650530125e-03 2.3784228107917631e-02 +302 -9.5358045097126282e-03 -8.6084372516691526e-03 -8.4310827896808670e-03 +101 -2.5269446805018300e-03 4.9751812159239356e-04 9.5356342944397337e-04 +102 3.3922990149866253e-04 5.0512843510715118e-03 -2.4731051131371886e-03 +12 2.5674179363697571e-03 2.0864231894370663e-03 3.2760126993113549e-03 +241 6.5658629135166126e-03 -5.4412347258526051e-03 5.6265258815679751e-03 +107 -2.3624228225304793e-02 -1.7117353289468566e-02 -7.7676081417404506e-03 +91 -4.0762418533730757e-03 -4.7047325426538176e-04 -2.3363153614813746e-03 +237 2.4187520177709606e-05 -1.2604631841301116e-03 -9.7414105740997574e-04 +243 -1.4430172893089194e-02 -5.1389129565225147e-03 1.2165868541268204e-02 +106 2.2722860765540757e-02 -2.4874129146643706e-02 -1.9670349015009473e-02 +303 -7.5662270993823418e-03 2.3934274355279562e-03 -3.0234697385675382e-02 +47 -1.2148157846660717e-03 4.1854308888322929e-03 -5.0689868166181673e-03 +53 2.9884402605627426e-03 8.7708830083497013e-03 -5.6938573135943710e-03 +235 -1.0177371889365839e-02 -8.7676276132478675e-04 -1.6049509363622266e-03 +97 4.6793554285356510e-03 -6.9833723748207524e-03 -3.7334161007036959e-02 +298 2.8811620194678714e-03 -6.8481545634073767e-03 -1.5913477574397341e-03 +18 -2.7315192360490542e-02 3.4182753866819184e-03 -1.4164839358755269e-02 +240 7.3888222766139719e-03 1.6719248404578030e-02 1.1347270954421200e-02 +316 -6.9499677164904850e-04 -4.7436695999837708e-03 -1.5075726247384983e-03 +156 6.9670721502402781e-03 3.9237931550023938e-03 -4.0191877016247258e-03 +162 -4.6068673717216506e-03 2.4355204835905885e-02 -7.0116663802169011e-03 +157 2.6147242845130734e-02 -2.7325222722864844e-02 1.2369392941268214e-02 +84 -8.5416410276179010e-04 1.5217311500791185e-03 5.4615750041372129e-03 +187 -2.7184981767306715e-03 2.6493846923265604e-02 3.1611616188655010e-02 +358 8.9133721284889202e-03 7.4651688131370251e-03 -1.0466287962316440e-02 +188 -1.3532433556601997e-02 8.4264852526638842e-04 -4.4328512279614126e-03 +159 3.8187256418394780e-02 8.5919721672857198e-03 2.7632260253626386e-02 +181 1.0937402759524002e-03 5.3262994517555839e-03 -6.6310504235614007e-03 +90 3.8759948635192975e-03 2.1443023719582566e-02 -1.2983038905590600e-02 +186 3.0791547603403646e-03 1.0657518776173554e-02 -3.6666904546941922e-02 +155 7.6878265113045005e-03 1.7361749439581289e-03 4.5632914600029165e-03 +182 -3.2093022103975070e-03 2.6846805942322199e-03 8.9629082375136115e-03 +286 -1.1168688484878618e-02 -4.6998972127028360e-03 -7.6193286637894243e-04 +183 -4.6328323708948686e-03 -5.0078634937834338e-03 7.3999626156873285e-04 +154 -1.1991499224395673e-03 -7.0183963081921121e-04 5.5160879874200999e-03 +360 3.0426312110614178e-02 -5.9327688610432425e-03 -1.0843110966036662e-02 +161 -1.2871661923210195e-02 -1.2009019412900345e-02 1.2679710510423282e-02 +68 1.1229666060158223e-02 4.2139735582062835e-03 5.8444893254308841e-03 +64 -2.4148992100065467e-03 -1.1787729248429290e-03 2.4245364982179605e-03 +69 4.8300312356204028e-03 1.3947586739830968e-03 1.4430439447434598e-02 +87 -3.4626075837474791e-03 -2.4587519392232555e-03 4.2857663065757161e-03 +134 -7.4327796033324877e-04 1.5139825749770288e-02 1.8200248801469074e-02 +88 5.9133796689403110e-03 -3.5885108548188238e-03 -6.6311793357497579e-03 +127 -4.1419306677978798e-03 8.7692095463115811e-03 -8.0628899449957606e-03 +131 6.0864088271922537e-03 3.5223281185729489e-02 5.0154935118478542e-03 +89 7.4623540454842674e-03 1.0144664025209310e-02 -5.7365100988043894e-03 +82 -8.4146774277341465e-05 2.7562850580042371e-03 1.7583009536439767e-03 +133 2.5751908694589942e-02 1.8893879064230457e-02 -1.6635609218285041e-03 +83 1.4937744830500433e-03 -1.0665896216288807e-03 -1.9237312215107840e-03 +85 -3.0183416476836582e-02 7.9979022436093561e-03 5.9444626443654804e-03 +231 -2.1986787123751106e-03 -8.9851360483858243e-03 2.2526281839951465e-02 +67 1.3193073412573133e-02 8.0274966652741572e-03 -1.4920024899750058e-02 +128 7.4891544721280472e-03 2.0733175177074219e-03 -3.6711510234571458e-04 +130 1.8819196124062236e-02 -2.6126091400835993e-02 2.6105093998734043e-02 +212 2.2312290955034841e-02 -2.0886559275323468e-02 -1.4657415668073660e-03 +335 2.5035057825656109e-03 3.8991328463829937e-03 3.5587672257737736e-04 +313 7.4010198769821423e-03 -8.4574127126867994e-03 2.3135000275537995e-02 +339 1.2694134161663999e-02 6.6321164111521180e-03 -6.9945556752842933e-03 +334 -4.0095610897767416e-03 3.6964026934564243e-03 5.3367790113863934e-03 +307 -1.1314218221757801e-02 -1.7730967983808530e-03 5.5044931274150378e-03 +310 1.6272321620477842e-02 -7.5703459968326486e-03 5.6947191261706867e-03 +341 1.7085009595750201e-02 8.5155150658036607e-03 -4.5306135322993775e-02 +342 8.8714645567722766e-03 -2.8694583244926016e-02 1.4198390648792527e-02 +281 4.3292844993974115e-03 -1.3933219620699969e-02 -3.4627757210162636e-03 +336 4.7152144485867013e-03 -7.2313268107302212e-04 1.4656849503433464e-03 +282 -1.3204800693665999e-03 1.7361982596317092e-04 1.0997028452884934e-03 +208 -6.1846176176939913e-04 -1.6783930138003615e-03 5.3463560561422862e-03 +312 -6.3847478205368499e-03 1.4176584830030033e-02 -1.1099731689852960e-03 +309 -1.6475644588897138e-03 2.6078937265139467e-03 1.3949598762433722e-03 +340 -1.7727393065146837e-02 8.6138249032131214e-03 1.0162804207329627e-02 +213 9.6879818573750807e-03 2.7291176306799962e-03 -3.1846569303265494e-03 +322 1.8003479251673469e-03 -2.6884720308748295e-02 2.2092289018516174e-03 +338 1.6273994849650249e-02 -1.7174159573670633e-02 1.7735269875143754e-02 +308 -5.8421615669184193e-04 -6.6854142027768593e-03 -3.4633477054014411e-03 +280 -1.6438905608945518e-03 -8.9072814609721010e-04 1.0862526882290786e-03 +315 -3.8485043958587481e-03 -2.8456791315871052e-03 -1.7569967304999663e-02 +185 1.6625967462149224e-02 -7.8064518291543264e-04 1.9978706907710017e-02 +288 -2.9481122077261009e-02 7.4403176850135703e-03 7.1284895274167240e-03 +189 -1.9738490513956077e-02 -1.6278171483305345e-02 1.6414985183362020e-02 +215 -2.0400917963031309e-02 1.4216474165493250e-04 -1.3334356035070860e-02 +285 3.0788479326892014e-02 1.4295879051105471e-02 9.4363975945071042e-03 +287 -9.6278337454003514e-03 -1.2029940765790247e-02 4.2897077966056801e-03 +14 3.1351165427159697e-02 -9.3564878365097947e-04 -3.1664911875599729e-02 +50 2.8789367434260981e-02 2.2133547939764978e-02 9.2479021000793013e-03 +211 9.0078554726370705e-03 4.0602908254604609e-04 -5.6806918110561936e-04 +27 -2.1223363615609156e-03 7.6229823420640762e-03 -1.1915819768378307e-02 +46 6.1040208394041512e-03 2.3198798963209128e-03 4.3022717346597591e-03 +16 -2.6555952758819543e-02 1.7864002295216841e-02 2.3352208698368105e-03 +20 -8.8049113232354006e-03 4.4766961693207888e-03 -4.0002344397233672e-03 +10 -1.5852406885846890e-03 3.9476543203781599e-03 3.7088018495526347e-03 +48 -3.7740612503466718e-03 1.7424266928443603e-03 6.6289216955981748e-03 +21 3.0017764633722571e-03 8.1184273681314035e-05 3.7492496817532741e-03 +320 3.4253880191009729e-02 -6.9541082253230290e-03 -7.9609474545346195e-03 +239 -1.5668126608608657e-02 -1.0699824262959855e-02 -2.7880678829205249e-02 +15 2.6609846061761044e-02 -2.0481663056863879e-02 7.3406566177361085e-04 +51 1.6126092348175188e-02 -8.6753441660231637e-03 2.7341427978386262e-02 +25 5.0947285402170349e-03 -4.2765776039413548e-04 -1.5157992882676562e-03 +234 1.4482553473564875e-02 3.0943861228778838e-03 -2.6362924905299942e-02 +11 -2.9272832777713204e-03 -4.2811413977952451e-03 4.0534190472020669e-03 +238 1.6692220235267046e-02 -1.4253112589843494e-02 7.4816931452134630e-03 +24 1.1419321703039264e-02 3.1376087882279330e-02 1.6804754313322354e-03 +79 1.2738044432501509e-02 -1.0947604289759595e-03 -4.1823241695646420e-02 +337 -3.4674182573331776e-02 -1.6882201877172411e-02 -4.6224802361164450e-03 +19 7.4807125610346550e-03 -3.4992034711153887e-03 -4.6407799501361948e-03 +17 9.9785716034817423e-03 1.1446485172746702e-02 -2.1603871770692656e-02 +78 -1.3838861724487480e-02 -1.2265930856253568e-02 -3.8076372755180728e-03 +13 -2.0027228410968243e-03 -7.1017726270936445e-03 -2.4429185297392707e-02 +49 4.2327929219302196e-03 -5.2340176328741182e-03 -4.3027155862667430e-03 +141 1.7522445962393021e-02 1.5916063576351925e-03 -1.4349207793431349e-02 +218 4.6692511922231828e-03 7.1823328310579573e-03 -3.8223993201511513e-04 +118 -5.6232826329942458e-03 5.0337685979854130e-03 1.6901433235244124e-03 +139 1.1407654957265279e-02 -2.3995770072645809e-02 -2.3797291356262618e-02 +140 2.5276220067518930e-02 -1.2151513695696109e-02 -1.4070770244612604e-02 +1 3.3974075848362119e-03 1.6054752305633127e-03 1.4358603547938007e-02 +2 8.0286406196640667e-03 2.3172984999708353e-04 -1.6068908960635136e-05 +8 1.9436279275205946e-02 -2.5486557165942968e-02 1.1529496688778616e-02 +136 -1.6520081273617398e-03 1.8220014281565020e-03 -1.8753235638681008e-04 +138 -1.3434770223162706e-03 -4.4283755475927689e-03 -6.3956478668982077e-03 +142 5.7465487654769793e-03 -1.1823893397329751e-02 3.7075194806554870e-04 +137 3.7914947923413868e-03 2.2219620725125858e-03 -6.1519395488007205e-03 +4 4.0758509528719235e-03 -1.9719406474468619e-02 1.1740371530762338e-02 +144 -9.6520731976689426e-03 -2.6931216168597158e-02 9.7074262134875591e-03 +224 6.7779639439758468e-03 -4.5268505076547028e-03 -1.8482894860115642e-02 +6 -1.9770327371501769e-03 -3.0846050867489702e-03 1.1406183235392334e-02 +123 -5.4114271353607451e-03 3.4752269735081301e-03 -2.7131687364771645e-02 +5 1.1088945199239022e-02 2.1075246764379022e-03 4.4669819570757347e-03 +219 -3.7942508096284995e-03 5.9662881472025758e-03 -5.8654241416064329e-04 +119 -2.1571357321688253e-03 -1.0429357194849326e-03 7.3101881391488802e-04 +124 1.5193401502441075e-02 2.4792967964822072e-02 -2.3697186518178725e-03 +354 -2.4349691457328979e-03 -2.0922611920413771e-04 -5.4388383369190349e-03 +225 -2.0480321917284657e-02 8.1179430350091716e-03 1.1207003804967757e-02 +223 -2.1914065808703458e-02 1.0739307698358607e-02 6.5851493438485011e-03 +125 9.2316507221992892e-03 2.8797720846864196e-02 7.6982661830766429e-03 +7 -1.4758933213007931e-02 3.0580602222931210e-02 -2.7786300553742083e-02 +143 1.0534579924659576e-03 1.4635672441706399e-02 2.0360414816181178e-02 +353 -6.6967111162734615e-03 -7.0811103103545162e-03 -4.2180155630845437e-03 +269 2.1648590121980109e-02 -2.2180939186758085e-02 1.0776880983298594e-02 +220 -3.2742554232701908e-03 2.3063986541993861e-02 -1.1500302122857985e-02 +379 -7.6067817059852962e-03 -1.4279560440435960e-03 -1.0197740376554656e-02 +374 -1.0366604242203927e-02 1.0877583975274089e-03 -1.4511521887218550e-02 +229 -7.0540459266487873e-03 -1.1991148304062588e-02 2.5262845177053201e-02 +221 -1.6872664949367053e-02 1.9223776042410306e-02 3.7561234048284591e-02 +377 -9.4387521810615129e-03 8.3630803063411367e-03 -1.4776433093958747e-02 +222 6.4156051208557321e-03 1.3540038541283630e-03 -3.4592746369058770e-03 +366 -4.8708474224785012e-03 4.4598009594840282e-04 -1.1472577950680412e-03 +378 8.8335993830263044e-03 -2.2030545941847599e-04 1.9750071315643028e-03 +365 -4.8800455514385254e-03 4.8344431621476407e-03 -5.5524720590931021e-03 +60 7.3660944471346749e-03 -2.5255107877427439e-02 -5.1404758235532788e-03 +86 6.0316181283480326e-03 4.5482810683295993e-03 1.1361945244412896e-02 +359 -1.2715690217056217e-02 -6.8038947203942256e-03 -1.1544281582661414e-02 +226 4.6302460271327407e-03 5.4701635811691632e-03 1.9262732726940964e-04 +230 1.4551089122822854e-02 -1.8207717736637577e-03 -2.4533811869813720e-02 +380 -1.1960765720135987e-02 1.4997546589039427e-02 -1.1636642613561649e-02 +217 5.2746716337605183e-04 3.9701026346493397e-03 -2.8448404233049184e-03 +314 2.1658533272096017e-02 -9.3525439665914610e-03 -3.6776987073474619e-02 +247 7.8051364903794383e-03 6.0391133375270545e-03 -3.3562479603542160e-03 +250 -1.3232656109317129e-02 1.0381428610749338e-02 -2.5850842572030512e-02 +3 -2.5376361334627623e-03 -8.6347109916214940e-04 9.8454050488740977e-04 +175 -7.2113170774823704e-03 -3.6833733409811710e-03 3.3123404804668216e-02 +350 1.2900851324279310e-02 -2.8939055719635546e-03 -2.1110169467846159e-02 +9 2.5495285833985502e-02 2.5230065909126352e-03 -2.0807714243332311e-02 +180 1.5347497405494051e-02 -2.3780242176509522e-02 -5.4054692856713360e-03 +351 -2.1441318737130212e-02 -1.1106459646146392e-02 -1.4617910330778670e-02 +176 -1.4801065535415039e-02 1.1695646802114747e-02 1.5174654855877094e-02 +172 6.9347877195355563e-04 4.5164408006813884e-03 9.3952133501578033e-03 +345 1.8554547078227764e-03 3.4094191422461258e-03 6.7397001411535903e-04 +174 -4.2791523403967521e-03 -6.5351332603123050e-03 -1.6904963034115642e-03 +173 7.9523320173861059e-03 -3.3987590400284058e-03 3.1057995359565424e-03 +122 -1.3404475216265420e-02 2.2276233395828383e-02 5.7029341160665485e-03 +177 7.1695161712590275e-04 2.6026057272920962e-02 -5.5026002469371737e-03 +178 -5.6156066271941061e-03 -2.6823118219582490e-03 2.4738698104870278e-03 +357 4.7279898644971320e-03 7.6383714890895689e-03 1.2976831853637868e-03 +179 -1.9055811178502996e-02 -5.2638714639573229e-03 -2.3134410005949912e-02 +244 1.8659653510824249e-03 -2.4382111775295046e-03 -6.8015667282955976e-04 +311 1.1016180867613516e-02 -1.5891050052768682e-02 -2.9548702404632470e-03 +248 1.2635246176031548e-02 -9.2184114752134963e-03 -3.0355562276331398e-03 +121 -9.9308891011612756e-03 1.2126807702600220e-03 1.1328267628408337e-02 +356 -1.2893864926997276e-03 -1.1300209973406097e-02 2.8753346016272413e-02 +344 -2.8510897451095008e-03 -1.2548716070870363e-02 -4.5136938861444278e-03 +80 -3.2387233182164569e-03 -1.4756677047518152e-02 1.2882644860697913e-03 +292 1.9684953339171897e-02 9.3995793761509853e-03 -1.1833414925856364e-02 +294 6.6338444969077318e-03 2.9385479791190341e-02 2.5533940837506996e-02 +77 2.0359350439252059e-03 6.9920628258834374e-03 -3.8633128615633418e-03 +61 -2.0524397335405488e-02 -9.5534793247218190e-03 -3.1957223443844149e-02 +74 -6.5531752521330285e-03 1.7615187582567255e-03 3.6432723485360784e-03 +249 -9.6608787987395876e-04 -5.7343306026482275e-03 7.5569816097313981e-03 +233 1.1495590951139965e-02 1.1037931749066997e-02 -7.6118389749574543e-03 +23 1.7903419490923222e-02 1.5204266172691250e-03 1.7051358410695282e-03 +352 3.2677003704265294e-03 1.0304244918167441e-03 2.9976613245835341e-03 +232 2.9122592962460159e-02 -4.7693714713815680e-03 1.8859919482133919e-02 +227 8.5848105021932243e-04 1.9747935248913984e-03 3.3671266860101075e-03 +75 4.9028505992947851e-03 4.6366301510481610e-03 -2.0247634906531142e-03 +73 -3.7059585540793012e-03 6.0548150193431797e-03 -2.2041580322037873e-03 +228 3.0067553714680645e-04 3.7206355274258559e-04 -4.7914153390108023e-03 +26 3.7036158142381155e-02 1.2676178647805424e-02 -2.6675034549890446e-02 +81 8.4021963501508395e-03 -1.0764024242179532e-02 -1.0470108222741458e-02 +355 2.6650176166683082e-02 7.4369402153764679e-03 -1.1537629502996369e-02 +289 2.5037997039647898e-03 -2.0724023322858166e-04 3.6783202661442300e-03 +76 -1.0766266954401093e-02 1.2919024344963786e-02 -3.5588954166084611e-03 +22 1.9254661712935304e-02 2.8572937173638288e-03 1.4105217219204706e-02 + +Bonds + +1 1 262 263 +2 2 262 265 +3 2 262 266 +4 2 262 267 +5 1 109 110 +6 2 109 112 +7 2 109 113 +8 2 109 114 +9 3 263 268 +10 3 263 269 +11 4 263 264 +12 5 39 45 +13 5 120 126 +14 5 264 270 +15 1 28 29 +16 2 28 31 +17 2 28 32 +18 2 28 33 +19 5 273 279 +20 1 37 38 +21 2 37 40 +22 2 37 41 +23 2 37 42 +24 3 38 43 +25 3 38 44 +26 4 38 39 +27 6 367 366 +28 7 367 381 +29 7 367 382 +30 7 367 383 +31 6 361 362 +32 7 361 368 +33 7 361 369 +34 7 361 370 +35 8 362 363 +36 9 362 371 +37 9 362 372 +38 1 253 254 +39 2 253 256 +40 2 253 257 +41 2 253 258 +42 8 364 365 +43 9 364 375 +44 9 364 376 +45 8 363 364 +46 9 363 373 +47 9 363 374 +48 1 55 56 +49 2 55 58 +50 2 55 59 +51 2 55 60 +52 5 246 252 +53 3 29 34 +54 3 29 35 +55 4 29 30 +56 3 245 250 +57 3 245 251 +58 4 245 246 +59 1 190 191 +60 2 190 193 +61 2 190 194 +62 2 190 195 +63 5 300 306 +64 1 343 344 +65 2 343 346 +66 2 343 347 +67 2 343 348 +68 5 165 171 +69 5 57 63 +70 5 291 297 +71 3 56 61 +72 3 56 62 +73 4 56 57 +74 5 93 99 +75 3 290 295 +76 3 290 296 +77 4 290 291 +78 1 163 164 +79 2 163 166 +80 2 163 167 +81 2 163 168 +82 3 164 169 +83 3 164 170 +84 4 164 165 +85 3 92 97 +86 3 92 98 +87 4 92 93 +88 1 100 101 +89 2 100 103 +90 2 100 104 +91 2 100 105 +92 3 146 151 +93 3 146 152 +94 4 146 147 +95 3 272 277 +96 3 272 278 +97 4 272 273 +98 5 147 153 +99 5 327 333 +100 3 326 331 +101 3 326 332 +102 4 326 327 +103 3 110 115 +104 3 110 116 +105 4 110 111 +106 5 111 117 +107 1 325 326 +108 2 325 328 +109 2 325 329 +110 2 325 330 +111 1 145 146 +112 2 145 148 +113 2 145 149 +114 2 145 150 +115 3 200 205 +116 3 200 206 +117 4 200 201 +118 5 66 72 +119 3 65 70 +120 3 65 71 +121 4 65 66 +122 5 255 261 +123 5 129 135 +124 1 199 200 +125 2 199 202 +126 2 199 203 +127 2 199 204 +128 5 201 207 +129 3 254 259 +130 3 254 260 +131 4 254 255 +132 5 192 198 +133 3 209 214 +134 3 209 215 +135 4 209 210 +136 5 30 36 +137 1 271 272 +138 2 271 274 +139 2 271 275 +140 2 271 276 +141 5 210 216 +142 3 191 196 +143 3 191 197 +144 4 191 192 +145 3 317 322 +146 3 317 323 +147 4 317 318 +148 3 299 304 +149 3 299 305 +150 4 299 300 +151 5 318 324 +152 3 236 241 +153 3 236 242 +154 4 236 237 +155 3 101 106 +156 3 101 107 +157 4 101 102 +158 5 102 108 +159 5 12 18 +160 1 91 92 +161 2 91 94 +162 2 91 95 +163 2 91 96 +164 5 237 243 +165 3 47 52 +166 3 47 53 +167 4 47 48 +168 1 235 236 +169 2 235 238 +170 2 235 239 +171 2 235 240 +172 1 298 299 +173 2 298 301 +174 2 298 302 +175 2 298 303 +176 1 316 317 +177 2 316 319 +178 2 316 320 +179 2 316 321 +180 5 156 162 +181 5 84 90 +182 1 181 182 +183 2 181 184 +184 2 181 185 +185 2 181 186 +186 3 155 160 +187 3 155 161 +188 4 155 156 +189 3 182 187 +190 3 182 188 +191 4 182 183 +192 5 183 189 +193 1 154 155 +194 2 154 157 +195 2 154 158 +196 2 154 159 +197 1 64 65 +198 2 64 67 +199 2 64 68 +200 2 64 69 +201 1 127 128 +202 2 127 130 +203 2 127 131 +204 2 127 132 +205 1 82 83 +206 2 82 85 +207 2 82 86 +208 2 82 87 +209 3 83 88 +210 3 83 89 +211 4 83 84 +212 3 128 133 +213 3 128 134 +214 4 128 129 +215 3 335 340 +216 3 335 341 +217 4 335 336 +218 1 334 335 +219 2 334 337 +220 2 334 338 +221 2 334 339 +222 1 307 308 +223 2 307 310 +224 2 307 311 +225 2 307 312 +226 3 281 286 +227 3 281 287 +228 4 281 282 +229 5 336 342 +230 5 282 288 +231 1 208 209 +232 2 208 211 +233 2 208 212 +234 2 208 213 +235 5 309 315 +236 3 308 313 +237 3 308 314 +238 4 308 309 +239 1 280 281 +240 2 280 283 +241 2 280 284 +242 2 280 285 +243 1 46 47 +244 2 46 49 +245 2 46 50 +246 2 46 51 +247 3 20 25 +248 3 20 26 +249 4 20 21 +250 1 10 11 +251 2 10 13 +252 2 10 14 +253 2 10 15 +254 5 48 54 +255 5 21 27 +256 3 11 16 +257 3 11 17 +258 4 11 12 +259 1 19 20 +260 2 19 22 +261 2 19 23 +262 2 19 24 +263 3 218 223 +264 3 218 224 +265 4 218 219 +266 1 118 119 +267 2 118 121 +268 2 118 122 +269 2 118 123 +270 1 1 2 +271 2 1 4 +272 2 1 5 +273 2 1 6 +274 3 2 7 +275 3 2 8 +276 4 2 3 +277 1 136 137 +278 2 136 139 +279 2 136 140 +280 2 136 141 +281 5 138 144 +282 3 137 142 +283 3 137 143 +284 4 137 138 +285 5 219 225 +286 3 119 124 +287 3 119 125 +288 4 119 120 +289 5 354 360 +290 3 353 358 +291 3 353 359 +292 4 353 354 +293 9 366 379 +294 9 366 380 +295 8 365 366 +296 9 365 377 +297 9 365 378 +298 1 226 227 +299 2 226 229 +300 2 226 230 +301 2 226 231 +302 1 217 218 +303 2 217 220 +304 2 217 221 +305 2 217 222 +306 5 3 9 +307 1 172 173 +308 2 172 175 +309 2 172 176 +310 2 172 177 +311 5 345 351 +312 5 174 180 +313 3 173 178 +314 3 173 179 +315 4 173 174 +316 1 244 245 +317 2 244 247 +318 2 244 248 +319 2 244 249 +320 3 344 349 +321 3 344 350 +322 4 344 345 +323 3 74 79 +324 3 74 80 +325 4 74 75 +326 1 352 353 +327 2 352 355 +328 2 352 356 +329 2 352 357 +330 3 227 232 +331 3 227 233 +332 4 227 228 +333 5 75 81 +334 1 73 74 +335 2 73 76 +336 2 73 77 +337 2 73 78 +338 5 228 234 +339 1 289 290 +340 2 289 292 +341 2 289 293 +342 2 289 294 + +Angles + +1 1 263 262 265 +2 1 263 262 266 +3 1 263 262 267 +4 2 265 262 266 +5 2 265 262 267 +6 2 266 262 267 +7 1 110 109 112 +8 1 110 109 113 +9 1 110 109 114 +10 2 112 109 113 +11 2 112 109 114 +12 2 113 109 114 +13 3 262 263 268 +14 3 262 263 269 +15 4 262 263 264 +16 5 268 263 269 +17 6 264 263 268 +18 6 264 263 269 +19 7 38 39 45 +20 7 119 120 126 +21 7 263 264 270 +22 1 29 28 31 +23 1 29 28 32 +24 1 29 28 33 +25 2 31 28 32 +26 2 31 28 33 +27 2 32 28 33 +28 7 272 273 279 +29 1 38 37 40 +30 1 38 37 41 +31 1 38 37 42 +32 2 40 37 41 +33 2 40 37 42 +34 2 41 37 42 +35 3 37 38 43 +36 3 37 38 44 +37 4 37 38 39 +38 5 43 38 44 +39 6 39 38 43 +40 6 39 38 44 +41 8 366 367 381 +42 8 366 367 382 +43 8 366 367 383 +44 9 381 367 382 +45 9 381 367 383 +46 9 382 367 383 +47 8 362 361 368 +48 8 362 361 369 +49 8 362 361 370 +50 9 368 361 369 +51 9 368 361 370 +52 9 369 361 370 +53 10 361 362 363 +54 11 361 362 371 +55 11 361 362 372 +56 12 363 362 371 +57 12 363 362 372 +58 13 371 362 372 +59 1 254 253 256 +60 1 254 253 257 +61 1 254 253 258 +62 2 256 253 257 +63 2 256 253 258 +64 2 257 253 258 +65 14 363 364 365 +66 12 363 364 375 +67 12 363 364 376 +68 12 365 364 375 +69 12 365 364 376 +70 13 375 364 376 +71 14 362 363 364 +72 12 362 363 373 +73 12 362 363 374 +74 12 364 363 373 +75 12 364 363 374 +76 13 373 363 374 +77 1 56 55 58 +78 1 56 55 59 +79 1 56 55 60 +80 2 58 55 59 +81 2 58 55 60 +82 2 59 55 60 +83 7 245 246 252 +84 3 28 29 34 +85 3 28 29 35 +86 4 28 29 30 +87 5 34 29 35 +88 6 30 29 34 +89 6 30 29 35 +90 3 244 245 250 +91 3 244 245 251 +92 4 244 245 246 +93 5 250 245 251 +94 6 246 245 250 +95 6 246 245 251 +96 1 191 190 193 +97 1 191 190 194 +98 1 191 190 195 +99 2 193 190 194 +100 2 193 190 195 +101 2 194 190 195 +102 7 299 300 306 +103 1 344 343 346 +104 1 344 343 347 +105 1 344 343 348 +106 2 346 343 347 +107 2 346 343 348 +108 2 347 343 348 +109 7 164 165 171 +110 7 56 57 63 +111 7 290 291 297 +112 3 55 56 61 +113 3 55 56 62 +114 4 55 56 57 +115 5 61 56 62 +116 6 57 56 61 +117 6 57 56 62 +118 7 92 93 99 +119 3 289 290 295 +120 3 289 290 296 +121 4 289 290 291 +122 5 295 290 296 +123 6 291 290 295 +124 6 291 290 296 +125 1 164 163 166 +126 1 164 163 167 +127 1 164 163 168 +128 2 166 163 167 +129 2 166 163 168 +130 2 167 163 168 +131 3 163 164 169 +132 3 163 164 170 +133 4 163 164 165 +134 5 169 164 170 +135 6 165 164 169 +136 6 165 164 170 +137 3 91 92 97 +138 3 91 92 98 +139 4 91 92 93 +140 5 97 92 98 +141 6 93 92 97 +142 6 93 92 98 +143 1 101 100 103 +144 1 101 100 104 +145 1 101 100 105 +146 2 103 100 104 +147 2 103 100 105 +148 2 104 100 105 +149 3 145 146 151 +150 3 145 146 152 +151 4 145 146 147 +152 5 151 146 152 +153 6 147 146 151 +154 6 147 146 152 +155 3 271 272 277 +156 3 271 272 278 +157 4 271 272 273 +158 5 277 272 278 +159 6 273 272 277 +160 6 273 272 278 +161 7 146 147 153 +162 7 326 327 333 +163 3 325 326 331 +164 3 325 326 332 +165 4 325 326 327 +166 5 331 326 332 +167 6 327 326 331 +168 6 327 326 332 +169 3 109 110 115 +170 3 109 110 116 +171 4 109 110 111 +172 5 115 110 116 +173 6 111 110 115 +174 6 111 110 116 +175 7 110 111 117 +176 1 326 325 328 +177 1 326 325 329 +178 1 326 325 330 +179 2 328 325 329 +180 2 328 325 330 +181 2 329 325 330 +182 1 146 145 148 +183 1 146 145 149 +184 1 146 145 150 +185 2 148 145 149 +186 2 148 145 150 +187 2 149 145 150 +188 3 199 200 205 +189 3 199 200 206 +190 4 199 200 201 +191 5 205 200 206 +192 6 201 200 205 +193 6 201 200 206 +194 7 65 66 72 +195 3 64 65 70 +196 3 64 65 71 +197 4 64 65 66 +198 5 70 65 71 +199 6 66 65 70 +200 6 66 65 71 +201 7 254 255 261 +202 7 128 129 135 +203 1 200 199 202 +204 1 200 199 203 +205 1 200 199 204 +206 2 202 199 203 +207 2 202 199 204 +208 2 203 199 204 +209 7 200 201 207 +210 3 253 254 259 +211 3 253 254 260 +212 4 253 254 255 +213 5 259 254 260 +214 6 255 254 259 +215 6 255 254 260 +216 7 191 192 198 +217 3 208 209 214 +218 3 208 209 215 +219 4 208 209 210 +220 5 214 209 215 +221 6 210 209 214 +222 6 210 209 215 +223 7 29 30 36 +224 1 272 271 274 +225 1 272 271 275 +226 1 272 271 276 +227 2 274 271 275 +228 2 274 271 276 +229 2 275 271 276 +230 7 209 210 216 +231 3 190 191 196 +232 3 190 191 197 +233 4 190 191 192 +234 5 196 191 197 +235 6 192 191 196 +236 6 192 191 197 +237 3 316 317 322 +238 3 316 317 323 +239 4 316 317 318 +240 5 322 317 323 +241 6 318 317 322 +242 6 318 317 323 +243 3 298 299 304 +244 3 298 299 305 +245 4 298 299 300 +246 5 304 299 305 +247 6 300 299 304 +248 6 300 299 305 +249 7 317 318 324 +250 3 235 236 241 +251 3 235 236 242 +252 4 235 236 237 +253 5 241 236 242 +254 6 237 236 241 +255 6 237 236 242 +256 3 100 101 106 +257 3 100 101 107 +258 4 100 101 102 +259 5 106 101 107 +260 6 102 101 106 +261 6 102 101 107 +262 7 101 102 108 +263 7 11 12 18 +264 1 92 91 94 +265 1 92 91 95 +266 1 92 91 96 +267 2 94 91 95 +268 2 94 91 96 +269 2 95 91 96 +270 7 236 237 243 +271 3 46 47 52 +272 3 46 47 53 +273 4 46 47 48 +274 5 52 47 53 +275 6 48 47 52 +276 6 48 47 53 +277 1 236 235 238 +278 1 236 235 239 +279 1 236 235 240 +280 2 238 235 239 +281 2 238 235 240 +282 2 239 235 240 +283 1 299 298 301 +284 1 299 298 302 +285 1 299 298 303 +286 2 301 298 302 +287 2 301 298 303 +288 2 302 298 303 +289 1 317 316 319 +290 1 317 316 320 +291 1 317 316 321 +292 2 319 316 320 +293 2 319 316 321 +294 2 320 316 321 +295 7 155 156 162 +296 7 83 84 90 +297 1 182 181 184 +298 1 182 181 185 +299 1 182 181 186 +300 2 184 181 185 +301 2 184 181 186 +302 2 185 181 186 +303 3 154 155 160 +304 3 154 155 161 +305 4 154 155 156 +306 5 160 155 161 +307 6 156 155 160 +308 6 156 155 161 +309 3 181 182 187 +310 3 181 182 188 +311 4 181 182 183 +312 5 187 182 188 +313 6 183 182 187 +314 6 183 182 188 +315 7 182 183 189 +316 1 155 154 157 +317 1 155 154 158 +318 1 155 154 159 +319 2 157 154 158 +320 2 157 154 159 +321 2 158 154 159 +322 1 65 64 67 +323 1 65 64 68 +324 1 65 64 69 +325 2 67 64 68 +326 2 67 64 69 +327 2 68 64 69 +328 1 128 127 130 +329 1 128 127 131 +330 1 128 127 132 +331 2 130 127 131 +332 2 130 127 132 +333 2 131 127 132 +334 1 83 82 85 +335 1 83 82 86 +336 1 83 82 87 +337 2 85 82 86 +338 2 85 82 87 +339 2 86 82 87 +340 3 82 83 88 +341 3 82 83 89 +342 4 82 83 84 +343 5 88 83 89 +344 6 84 83 88 +345 6 84 83 89 +346 3 127 128 133 +347 3 127 128 134 +348 4 127 128 129 +349 5 133 128 134 +350 6 129 128 133 +351 6 129 128 134 +352 3 334 335 340 +353 3 334 335 341 +354 4 334 335 336 +355 5 340 335 341 +356 6 336 335 340 +357 6 336 335 341 +358 1 335 334 337 +359 1 335 334 338 +360 1 335 334 339 +361 2 337 334 338 +362 2 337 334 339 +363 2 338 334 339 +364 1 308 307 310 +365 1 308 307 311 +366 1 308 307 312 +367 2 310 307 311 +368 2 310 307 312 +369 2 311 307 312 +370 3 280 281 286 +371 3 280 281 287 +372 4 280 281 282 +373 5 286 281 287 +374 6 282 281 286 +375 6 282 281 287 +376 7 335 336 342 +377 7 281 282 288 +378 1 209 208 211 +379 1 209 208 212 +380 1 209 208 213 +381 2 211 208 212 +382 2 211 208 213 +383 2 212 208 213 +384 7 308 309 315 +385 3 307 308 313 +386 3 307 308 314 +387 4 307 308 309 +388 5 313 308 314 +389 6 309 308 313 +390 6 309 308 314 +391 1 281 280 283 +392 1 281 280 284 +393 1 281 280 285 +394 2 283 280 284 +395 2 283 280 285 +396 2 284 280 285 +397 1 47 46 49 +398 1 47 46 50 +399 1 47 46 51 +400 2 49 46 50 +401 2 49 46 51 +402 2 50 46 51 +403 3 19 20 25 +404 3 19 20 26 +405 4 19 20 21 +406 5 25 20 26 +407 6 21 20 25 +408 6 21 20 26 +409 1 11 10 13 +410 1 11 10 14 +411 1 11 10 15 +412 2 13 10 14 +413 2 13 10 15 +414 2 14 10 15 +415 7 47 48 54 +416 7 20 21 27 +417 3 10 11 16 +418 3 10 11 17 +419 4 10 11 12 +420 5 16 11 17 +421 6 12 11 16 +422 6 12 11 17 +423 1 20 19 22 +424 1 20 19 23 +425 1 20 19 24 +426 2 22 19 23 +427 2 22 19 24 +428 2 23 19 24 +429 3 217 218 223 +430 3 217 218 224 +431 4 217 218 219 +432 5 223 218 224 +433 6 219 218 223 +434 6 219 218 224 +435 1 119 118 121 +436 1 119 118 122 +437 1 119 118 123 +438 2 121 118 122 +439 2 121 118 123 +440 2 122 118 123 +441 1 2 1 4 +442 1 2 1 5 +443 1 2 1 6 +444 2 4 1 5 +445 2 4 1 6 +446 2 5 1 6 +447 3 1 2 7 +448 3 1 2 8 +449 4 1 2 3 +450 5 7 2 8 +451 6 3 2 7 +452 6 3 2 8 +453 1 137 136 139 +454 1 137 136 140 +455 1 137 136 141 +456 2 139 136 140 +457 2 139 136 141 +458 2 140 136 141 +459 7 137 138 144 +460 3 136 137 142 +461 3 136 137 143 +462 4 136 137 138 +463 5 142 137 143 +464 6 138 137 142 +465 6 138 137 143 +466 7 218 219 225 +467 3 118 119 124 +468 3 118 119 125 +469 4 118 119 120 +470 5 124 119 125 +471 6 120 119 124 +472 6 120 119 125 +473 7 353 354 360 +474 3 352 353 358 +475 3 352 353 359 +476 4 352 353 354 +477 5 358 353 359 +478 6 354 353 358 +479 6 354 353 359 +480 10 367 366 365 +481 12 365 366 379 +482 12 365 366 380 +483 11 367 366 379 +484 11 367 366 380 +485 13 379 366 380 +486 14 364 365 366 +487 12 364 365 377 +488 12 364 365 378 +489 12 366 365 377 +490 12 366 365 378 +491 13 377 365 378 +492 1 227 226 229 +493 1 227 226 230 +494 1 227 226 231 +495 2 229 226 230 +496 2 229 226 231 +497 2 230 226 231 +498 1 218 217 220 +499 1 218 217 221 +500 1 218 217 222 +501 2 220 217 221 +502 2 220 217 222 +503 2 221 217 222 +504 7 2 3 9 +505 1 173 172 175 +506 1 173 172 176 +507 1 173 172 177 +508 2 175 172 176 +509 2 175 172 177 +510 2 176 172 177 +511 7 344 345 351 +512 7 173 174 180 +513 3 172 173 178 +514 3 172 173 179 +515 4 172 173 174 +516 5 178 173 179 +517 6 174 173 178 +518 6 174 173 179 +519 1 245 244 247 +520 1 245 244 248 +521 1 245 244 249 +522 2 247 244 248 +523 2 247 244 249 +524 2 248 244 249 +525 3 343 344 349 +526 3 343 344 350 +527 4 343 344 345 +528 5 349 344 350 +529 6 345 344 349 +530 6 345 344 350 +531 3 73 74 79 +532 3 73 74 80 +533 4 73 74 75 +534 5 79 74 80 +535 6 75 74 79 +536 6 75 74 80 +537 1 353 352 355 +538 1 353 352 356 +539 1 353 352 357 +540 2 355 352 356 +541 2 355 352 357 +542 2 356 352 357 +543 3 226 227 232 +544 3 226 227 233 +545 4 226 227 228 +546 5 232 227 233 +547 6 228 227 232 +548 6 228 227 233 +549 7 74 75 81 +550 1 74 73 76 +551 1 74 73 77 +552 1 74 73 78 +553 2 76 73 77 +554 2 76 73 78 +555 2 77 73 78 +556 7 227 228 234 +557 1 290 289 292 +558 1 290 289 293 +559 1 290 289 294 +560 2 292 289 293 +561 2 292 289 294 +562 2 293 289 294 + +Dihedrals + +1 1 265 262 263 268 +2 1 265 262 263 269 +3 2 265 262 263 264 +4 1 266 262 263 268 +5 1 266 262 263 269 +6 2 266 262 263 264 +7 1 267 262 263 268 +8 1 267 262 263 269 +9 2 267 262 263 264 +10 1 112 109 110 115 +11 1 112 109 110 116 +12 2 112 109 110 111 +13 1 113 109 110 115 +14 1 113 109 110 116 +15 2 113 109 110 111 +16 1 114 109 110 115 +17 1 114 109 110 116 +18 2 114 109 110 111 +19 3 262 263 264 270 +20 4 268 263 264 270 +21 4 269 263 264 270 +22 1 31 28 29 34 +23 1 31 28 29 35 +24 2 31 28 29 30 +25 1 32 28 29 34 +26 1 32 28 29 35 +27 2 32 28 29 30 +28 1 33 28 29 34 +29 1 33 28 29 35 +30 2 33 28 29 30 +31 1 40 37 38 43 +32 1 40 37 38 44 +33 2 40 37 38 39 +34 1 41 37 38 43 +35 1 41 37 38 44 +36 2 41 37 38 39 +37 1 42 37 38 43 +38 1 42 37 38 44 +39 2 42 37 38 39 +40 3 37 38 39 45 +41 4 43 38 39 45 +42 4 44 38 39 45 +43 5 381 367 366 365 +44 5 382 367 366 365 +45 5 383 367 366 365 +46 6 381 367 366 379 +47 6 382 367 366 379 +48 6 383 367 366 379 +49 6 381 367 366 380 +50 6 382 367 366 380 +51 6 383 367 366 380 +52 5 368 361 362 363 +53 6 368 361 362 371 +54 6 368 361 362 372 +55 5 369 361 362 363 +56 6 369 361 362 371 +57 6 369 361 362 372 +58 5 370 361 362 363 +59 6 370 361 362 371 +60 6 370 361 362 372 +61 7 361 362 363 364 +62 8 361 362 363 373 +63 8 361 362 363 374 +64 10 371 362 363 373 +65 10 371 362 363 374 +66 10 372 362 363 373 +67 10 372 362 363 374 +68 1 256 253 254 259 +69 1 256 253 254 260 +70 2 256 253 254 255 +71 1 257 253 254 259 +72 1 257 253 254 260 +73 2 257 253 254 255 +74 1 258 253 254 259 +75 1 258 253 254 260 +76 2 258 253 254 255 +77 9 365 364 363 373 +78 9 365 364 363 374 +79 11 363 364 365 366 +80 9 363 364 365 377 +81 9 363 364 365 378 +82 10 375 364 365 377 +83 10 375 364 365 378 +84 10 376 364 365 377 +85 10 376 364 365 378 +86 9 364 363 362 371 +87 9 364 363 362 372 +88 11 362 363 364 365 +89 9 362 363 364 375 +90 9 362 363 364 376 +91 10 373 363 364 375 +92 10 373 363 364 376 +93 10 374 363 364 375 +94 10 374 363 364 376 +95 1 58 55 56 61 +96 1 58 55 56 62 +97 2 58 55 56 57 +98 1 59 55 56 61 +99 1 59 55 56 62 +100 2 59 55 56 57 +101 1 60 55 56 61 +102 1 60 55 56 62 +103 2 60 55 56 57 +104 3 28 29 30 36 +105 4 34 29 30 36 +106 4 35 29 30 36 +107 3 244 245 246 252 +108 4 250 245 246 252 +109 4 251 245 246 252 +110 1 193 190 191 196 +111 1 193 190 191 197 +112 2 193 190 191 192 +113 1 194 190 191 196 +114 1 194 190 191 197 +115 2 194 190 191 192 +116 1 195 190 191 196 +117 1 195 190 191 197 +118 2 195 190 191 192 +119 1 346 343 344 349 +120 1 346 343 344 350 +121 2 346 343 344 345 +122 1 347 343 344 349 +123 1 347 343 344 350 +124 2 347 343 344 345 +125 1 348 343 344 349 +126 1 348 343 344 350 +127 2 348 343 344 345 +128 3 55 56 57 63 +129 4 61 56 57 63 +130 4 62 56 57 63 +131 3 289 290 291 297 +132 4 295 290 291 297 +133 4 296 290 291 297 +134 1 166 163 164 169 +135 1 166 163 164 170 +136 2 166 163 164 165 +137 1 167 163 164 169 +138 1 167 163 164 170 +139 2 167 163 164 165 +140 1 168 163 164 169 +141 1 168 163 164 170 +142 2 168 163 164 165 +143 3 163 164 165 171 +144 4 169 164 165 171 +145 4 170 164 165 171 +146 3 91 92 93 99 +147 4 97 92 93 99 +148 4 98 92 93 99 +149 1 103 100 101 106 +150 1 103 100 101 107 +151 2 103 100 101 102 +152 1 104 100 101 106 +153 1 104 100 101 107 +154 2 104 100 101 102 +155 1 105 100 101 106 +156 1 105 100 101 107 +157 2 105 100 101 102 +158 3 145 146 147 153 +159 4 151 146 147 153 +160 4 152 146 147 153 +161 3 271 272 273 279 +162 4 277 272 273 279 +163 4 278 272 273 279 +164 3 325 326 327 333 +165 4 331 326 327 333 +166 4 332 326 327 333 +167 3 109 110 111 117 +168 4 115 110 111 117 +169 4 116 110 111 117 +170 1 328 325 326 331 +171 1 328 325 326 332 +172 2 328 325 326 327 +173 1 329 325 326 331 +174 1 329 325 326 332 +175 2 329 325 326 327 +176 1 330 325 326 331 +177 1 330 325 326 332 +178 2 330 325 326 327 +179 1 148 145 146 151 +180 1 148 145 146 152 +181 2 148 145 146 147 +182 1 149 145 146 151 +183 1 149 145 146 152 +184 2 149 145 146 147 +185 1 150 145 146 151 +186 1 150 145 146 152 +187 2 150 145 146 147 +188 3 199 200 201 207 +189 4 205 200 201 207 +190 4 206 200 201 207 +191 3 64 65 66 72 +192 4 70 65 66 72 +193 4 71 65 66 72 +194 1 202 199 200 205 +195 1 202 199 200 206 +196 2 202 199 200 201 +197 1 203 199 200 205 +198 1 203 199 200 206 +199 2 203 199 200 201 +200 1 204 199 200 205 +201 1 204 199 200 206 +202 2 204 199 200 201 +203 3 253 254 255 261 +204 4 259 254 255 261 +205 4 260 254 255 261 +206 3 208 209 210 216 +207 4 214 209 210 216 +208 4 215 209 210 216 +209 1 274 271 272 277 +210 1 274 271 272 278 +211 2 274 271 272 273 +212 1 275 271 272 277 +213 1 275 271 272 278 +214 2 275 271 272 273 +215 1 276 271 272 277 +216 1 276 271 272 278 +217 2 276 271 272 273 +218 3 190 191 192 198 +219 4 196 191 192 198 +220 4 197 191 192 198 +221 3 316 317 318 324 +222 4 322 317 318 324 +223 4 323 317 318 324 +224 3 298 299 300 306 +225 4 304 299 300 306 +226 4 305 299 300 306 +227 3 235 236 237 243 +228 4 241 236 237 243 +229 4 242 236 237 243 +230 3 100 101 102 108 +231 4 106 101 102 108 +232 4 107 101 102 108 +233 1 94 91 92 97 +234 1 94 91 92 98 +235 2 94 91 92 93 +236 1 95 91 92 97 +237 1 95 91 92 98 +238 2 95 91 92 93 +239 1 96 91 92 97 +240 1 96 91 92 98 +241 2 96 91 92 93 +242 3 46 47 48 54 +243 4 52 47 48 54 +244 4 53 47 48 54 +245 1 238 235 236 241 +246 1 238 235 236 242 +247 2 238 235 236 237 +248 1 239 235 236 241 +249 1 239 235 236 242 +250 2 239 235 236 237 +251 1 240 235 236 241 +252 1 240 235 236 242 +253 2 240 235 236 237 +254 1 301 298 299 304 +255 1 301 298 299 305 +256 2 301 298 299 300 +257 1 302 298 299 304 +258 1 302 298 299 305 +259 2 302 298 299 300 +260 1 303 298 299 304 +261 1 303 298 299 305 +262 2 303 298 299 300 +263 1 319 316 317 322 +264 1 319 316 317 323 +265 2 319 316 317 318 +266 1 320 316 317 322 +267 1 320 316 317 323 +268 2 320 316 317 318 +269 1 321 316 317 322 +270 1 321 316 317 323 +271 2 321 316 317 318 +272 1 184 181 182 187 +273 1 184 181 182 188 +274 2 184 181 182 183 +275 1 185 181 182 187 +276 1 185 181 182 188 +277 2 185 181 182 183 +278 1 186 181 182 187 +279 1 186 181 182 188 +280 2 186 181 182 183 +281 3 154 155 156 162 +282 4 160 155 156 162 +283 4 161 155 156 162 +284 3 181 182 183 189 +285 4 187 182 183 189 +286 4 188 182 183 189 +287 1 157 154 155 160 +288 1 157 154 155 161 +289 2 157 154 155 156 +290 1 158 154 155 160 +291 1 158 154 155 161 +292 2 158 154 155 156 +293 1 159 154 155 160 +294 1 159 154 155 161 +295 2 159 154 155 156 +296 1 67 64 65 70 +297 1 67 64 65 71 +298 2 67 64 65 66 +299 1 68 64 65 70 +300 1 68 64 65 71 +301 2 68 64 65 66 +302 1 69 64 65 70 +303 1 69 64 65 71 +304 2 69 64 65 66 +305 1 130 127 128 133 +306 1 130 127 128 134 +307 2 130 127 128 129 +308 1 131 127 128 133 +309 1 131 127 128 134 +310 2 131 127 128 129 +311 1 132 127 128 133 +312 1 132 127 128 134 +313 2 132 127 128 129 +314 1 85 82 83 88 +315 1 85 82 83 89 +316 2 85 82 83 84 +317 1 86 82 83 88 +318 1 86 82 83 89 +319 2 86 82 83 84 +320 1 87 82 83 88 +321 1 87 82 83 89 +322 2 87 82 83 84 +323 3 82 83 84 90 +324 4 88 83 84 90 +325 4 89 83 84 90 +326 3 127 128 129 135 +327 4 133 128 129 135 +328 4 134 128 129 135 +329 3 334 335 336 342 +330 4 340 335 336 342 +331 4 341 335 336 342 +332 1 337 334 335 340 +333 1 337 334 335 341 +334 2 337 334 335 336 +335 1 338 334 335 340 +336 1 338 334 335 341 +337 2 338 334 335 336 +338 1 339 334 335 340 +339 1 339 334 335 341 +340 2 339 334 335 336 +341 1 310 307 308 313 +342 1 310 307 308 314 +343 2 310 307 308 309 +344 1 311 307 308 313 +345 1 311 307 308 314 +346 2 311 307 308 309 +347 1 312 307 308 313 +348 1 312 307 308 314 +349 2 312 307 308 309 +350 3 280 281 282 288 +351 4 286 281 282 288 +352 4 287 281 282 288 +353 1 211 208 209 214 +354 1 211 208 209 215 +355 2 211 208 209 210 +356 1 212 208 209 214 +357 1 212 208 209 215 +358 2 212 208 209 210 +359 1 213 208 209 214 +360 1 213 208 209 215 +361 2 213 208 209 210 +362 3 307 308 309 315 +363 4 313 308 309 315 +364 4 314 308 309 315 +365 1 283 280 281 286 +366 1 283 280 281 287 +367 2 283 280 281 282 +368 1 284 280 281 286 +369 1 284 280 281 287 +370 2 284 280 281 282 +371 1 285 280 281 286 +372 1 285 280 281 287 +373 2 285 280 281 282 +374 1 49 46 47 52 +375 1 49 46 47 53 +376 2 49 46 47 48 +377 1 50 46 47 52 +378 1 50 46 47 53 +379 2 50 46 47 48 +380 1 51 46 47 52 +381 1 51 46 47 53 +382 2 51 46 47 48 +383 3 19 20 21 27 +384 4 25 20 21 27 +385 4 26 20 21 27 +386 1 13 10 11 16 +387 1 13 10 11 17 +388 2 13 10 11 12 +389 1 14 10 11 16 +390 1 14 10 11 17 +391 2 14 10 11 12 +392 1 15 10 11 16 +393 1 15 10 11 17 +394 2 15 10 11 12 +395 3 10 11 12 18 +396 4 16 11 12 18 +397 4 17 11 12 18 +398 1 22 19 20 25 +399 1 22 19 20 26 +400 2 22 19 20 21 +401 1 23 19 20 25 +402 1 23 19 20 26 +403 2 23 19 20 21 +404 1 24 19 20 25 +405 1 24 19 20 26 +406 2 24 19 20 21 +407 3 217 218 219 225 +408 4 223 218 219 225 +409 4 224 218 219 225 +410 1 121 118 119 124 +411 1 121 118 119 125 +412 2 121 118 119 120 +413 1 122 118 119 124 +414 1 122 118 119 125 +415 2 122 118 119 120 +416 1 123 118 119 124 +417 1 123 118 119 125 +418 2 123 118 119 120 +419 1 4 1 2 7 +420 1 4 1 2 8 +421 2 4 1 2 3 +422 1 5 1 2 7 +423 1 5 1 2 8 +424 2 5 1 2 3 +425 1 6 1 2 7 +426 1 6 1 2 8 +427 2 6 1 2 3 +428 3 1 2 3 9 +429 4 7 2 3 9 +430 4 8 2 3 9 +431 1 139 136 137 142 +432 1 139 136 137 143 +433 2 139 136 137 138 +434 1 140 136 137 142 +435 1 140 136 137 143 +436 2 140 136 137 138 +437 1 141 136 137 142 +438 1 141 136 137 143 +439 2 141 136 137 138 +440 3 136 137 138 144 +441 4 142 137 138 144 +442 4 143 137 138 144 +443 3 118 119 120 126 +444 4 124 119 120 126 +445 4 125 119 120 126 +446 3 352 353 354 360 +447 4 358 353 354 360 +448 4 359 353 354 360 +449 7 367 366 365 364 +450 8 367 366 365 377 +451 8 367 366 365 378 +452 9 366 365 364 375 +453 9 366 365 364 376 +454 9 364 365 366 379 +455 9 364 365 366 380 +456 10 377 365 366 379 +457 10 377 365 366 380 +458 10 378 365 366 379 +459 10 378 365 366 380 +460 1 229 226 227 232 +461 1 229 226 227 233 +462 2 229 226 227 228 +463 1 230 226 227 232 +464 1 230 226 227 233 +465 2 230 226 227 228 +466 1 231 226 227 232 +467 1 231 226 227 233 +468 2 231 226 227 228 +469 1 220 217 218 223 +470 1 220 217 218 224 +471 2 220 217 218 219 +472 1 221 217 218 223 +473 1 221 217 218 224 +474 2 221 217 218 219 +475 1 222 217 218 223 +476 1 222 217 218 224 +477 2 222 217 218 219 +478 1 175 172 173 178 +479 1 175 172 173 179 +480 2 175 172 173 174 +481 1 176 172 173 178 +482 1 176 172 173 179 +483 2 176 172 173 174 +484 1 177 172 173 178 +485 1 177 172 173 179 +486 2 177 172 173 174 +487 3 172 173 174 180 +488 4 178 173 174 180 +489 4 179 173 174 180 +490 1 247 244 245 250 +491 1 247 244 245 251 +492 2 247 244 245 246 +493 1 248 244 245 250 +494 1 248 244 245 251 +495 2 248 244 245 246 +496 1 249 244 245 250 +497 1 249 244 245 251 +498 2 249 244 245 246 +499 3 343 344 345 351 +500 4 349 344 345 351 +501 4 350 344 345 351 +502 3 73 74 75 81 +503 4 79 74 75 81 +504 4 80 74 75 81 +505 1 355 352 353 358 +506 1 355 352 353 359 +507 2 355 352 353 354 +508 1 356 352 353 358 +509 1 356 352 353 359 +510 2 356 352 353 354 +511 1 357 352 353 358 +512 1 357 352 353 359 +513 2 357 352 353 354 +514 3 226 227 228 234 +515 4 232 227 228 234 +516 4 233 227 228 234 +517 1 76 73 74 79 +518 1 76 73 74 80 +519 2 76 73 74 75 +520 1 77 73 74 79 +521 1 77 73 74 80 +522 2 77 73 74 75 +523 1 78 73 74 79 +524 1 78 73 74 80 +525 2 78 73 74 75 +526 1 292 289 290 295 +527 1 292 289 290 296 +528 2 292 289 290 291 +529 1 293 289 290 295 +530 1 293 289 290 296 +531 2 293 289 290 291 +532 1 294 289 290 295 +533 1 294 289 290 296 +534 2 294 289 290 291 + +Impropers + +1 1 263 262 265 266 +2 1 263 262 265 267 +3 1 263 262 266 267 +4 2 265 262 266 267 +5 1 110 109 112 113 +6 1 110 109 112 114 +7 1 110 109 113 114 +8 2 112 109 113 114 +9 3 262 263 268 269 +10 4 262 263 264 268 +11 4 262 263 264 269 +12 5 264 263 269 268 +13 1 29 28 31 32 +14 1 29 28 31 33 +15 1 29 28 32 33 +16 2 31 28 32 33 +17 1 38 37 40 41 +18 1 38 37 40 42 +19 1 38 37 41 42 +20 2 40 37 41 42 +21 3 37 38 43 44 +22 4 37 38 39 43 +23 4 37 38 39 44 +24 5 39 38 44 43 +25 6 366 367 381 382 +26 6 366 367 381 383 +27 6 366 367 382 383 +28 7 381 367 382 383 +29 6 362 361 368 369 +30 6 362 361 368 370 +31 6 362 361 369 370 +32 7 368 361 369 370 +33 8 361 362 363 371 +34 8 361 362 363 372 +35 9 361 362 371 372 +36 10 363 362 371 372 +37 1 254 253 256 257 +38 1 254 253 256 258 +39 1 254 253 257 258 +40 2 256 253 257 258 +41 11 363 364 365 375 +42 11 363 364 365 376 +43 10 363 364 375 376 +44 10 365 364 375 376 +45 11 362 363 364 373 +46 11 362 363 364 374 +47 10 362 363 373 374 +48 10 364 363 373 374 +49 1 56 55 58 59 +50 1 56 55 58 60 +51 1 56 55 59 60 +52 2 58 55 59 60 +53 3 28 29 34 35 +54 4 28 29 30 34 +55 4 28 29 30 35 +56 5 30 29 35 34 +57 3 244 245 250 251 +58 4 244 245 246 250 +59 4 244 245 246 251 +60 5 246 245 251 250 +61 1 191 190 193 194 +62 1 191 190 193 195 +63 1 191 190 194 195 +64 2 193 190 194 195 +65 1 344 343 346 347 +66 1 344 343 346 348 +67 1 344 343 347 348 +68 2 346 343 347 348 +69 3 55 56 61 62 +70 4 55 56 57 61 +71 4 55 56 57 62 +72 5 57 56 62 61 +73 3 289 290 295 296 +74 4 289 290 291 295 +75 4 289 290 291 296 +76 5 291 290 296 295 +77 1 164 163 166 167 +78 1 164 163 166 168 +79 1 164 163 167 168 +80 2 166 163 167 168 +81 3 163 164 169 170 +82 4 163 164 165 169 +83 4 163 164 165 170 +84 5 165 164 170 169 +85 3 91 92 97 98 +86 4 91 92 93 97 +87 4 91 92 93 98 +88 5 93 92 98 97 +89 1 101 100 103 104 +90 1 101 100 103 105 +91 1 101 100 104 105 +92 2 103 100 104 105 +93 3 145 146 151 152 +94 4 145 146 147 151 +95 4 145 146 147 152 +96 5 147 146 152 151 +97 3 271 272 277 278 +98 4 271 272 273 277 +99 4 271 272 273 278 +100 5 273 272 278 277 +101 3 325 326 331 332 +102 4 325 326 327 331 +103 4 325 326 327 332 +104 5 327 326 332 331 +105 3 109 110 115 116 +106 4 109 110 111 115 +107 4 109 110 111 116 +108 5 111 110 116 115 +109 1 326 325 328 329 +110 1 326 325 328 330 +111 1 326 325 329 330 +112 2 328 325 329 330 +113 1 146 145 148 149 +114 1 146 145 148 150 +115 1 146 145 149 150 +116 2 148 145 149 150 +117 3 199 200 205 206 +118 4 199 200 201 205 +119 4 199 200 201 206 +120 5 201 200 206 205 +121 3 64 65 70 71 +122 4 64 65 66 70 +123 4 64 65 66 71 +124 5 66 65 71 70 +125 1 200 199 202 203 +126 1 200 199 202 204 +127 1 200 199 203 204 +128 2 202 199 203 204 +129 3 253 254 259 260 +130 4 253 254 255 259 +131 4 253 254 255 260 +132 5 255 254 260 259 +133 3 208 209 214 215 +134 4 208 209 210 214 +135 4 208 209 210 215 +136 5 210 209 215 214 +137 1 272 271 274 275 +138 1 272 271 274 276 +139 1 272 271 275 276 +140 2 274 271 275 276 +141 3 190 191 196 197 +142 4 190 191 192 196 +143 4 190 191 192 197 +144 5 192 191 197 196 +145 3 316 317 322 323 +146 4 316 317 318 322 +147 4 316 317 318 323 +148 5 318 317 323 322 +149 3 298 299 304 305 +150 4 298 299 300 304 +151 4 298 299 300 305 +152 5 300 299 305 304 +153 3 235 236 241 242 +154 4 235 236 237 241 +155 4 235 236 237 242 +156 5 237 236 242 241 +157 3 100 101 106 107 +158 4 100 101 102 106 +159 4 100 101 102 107 +160 5 102 101 107 106 +161 1 92 91 94 95 +162 1 92 91 94 96 +163 1 92 91 95 96 +164 2 94 91 95 96 +165 3 46 47 52 53 +166 4 46 47 48 52 +167 4 46 47 48 53 +168 5 48 47 53 52 +169 1 236 235 238 239 +170 1 236 235 238 240 +171 1 236 235 239 240 +172 2 238 235 239 240 +173 1 299 298 301 302 +174 1 299 298 301 303 +175 1 299 298 302 303 +176 2 301 298 302 303 +177 1 317 316 319 320 +178 1 317 316 319 321 +179 1 317 316 320 321 +180 2 319 316 320 321 +181 1 182 181 184 185 +182 1 182 181 184 186 +183 1 182 181 185 186 +184 2 184 181 185 186 +185 3 154 155 160 161 +186 4 154 155 156 160 +187 4 154 155 156 161 +188 5 156 155 161 160 +189 3 181 182 187 188 +190 4 181 182 183 187 +191 4 181 182 183 188 +192 5 183 182 188 187 +193 1 155 154 157 158 +194 1 155 154 157 159 +195 1 155 154 158 159 +196 2 157 154 158 159 +197 1 65 64 67 68 +198 1 65 64 67 69 +199 1 65 64 68 69 +200 2 67 64 68 69 +201 1 128 127 130 131 +202 1 128 127 130 132 +203 1 128 127 131 132 +204 2 130 127 131 132 +205 1 83 82 85 86 +206 1 83 82 85 87 +207 1 83 82 86 87 +208 2 85 82 86 87 +209 3 82 83 88 89 +210 4 82 83 84 88 +211 4 82 83 84 89 +212 5 84 83 89 88 +213 3 127 128 133 134 +214 4 127 128 129 133 +215 4 127 128 129 134 +216 5 129 128 134 133 +217 3 334 335 340 341 +218 4 334 335 336 340 +219 4 334 335 336 341 +220 5 336 335 341 340 +221 1 335 334 337 338 +222 1 335 334 337 339 +223 1 335 334 338 339 +224 2 337 334 338 339 +225 1 308 307 310 311 +226 1 308 307 310 312 +227 1 308 307 311 312 +228 2 310 307 311 312 +229 3 280 281 286 287 +230 4 280 281 282 286 +231 4 280 281 282 287 +232 5 282 281 287 286 +233 1 209 208 211 212 +234 1 209 208 211 213 +235 1 209 208 212 213 +236 2 211 208 212 213 +237 3 307 308 313 314 +238 4 307 308 309 313 +239 4 307 308 309 314 +240 5 309 308 314 313 +241 1 281 280 283 284 +242 1 281 280 283 285 +243 1 281 280 284 285 +244 2 283 280 284 285 +245 1 47 46 49 50 +246 1 47 46 49 51 +247 1 47 46 50 51 +248 2 49 46 50 51 +249 3 19 20 25 26 +250 4 19 20 21 25 +251 4 19 20 21 26 +252 5 21 20 26 25 +253 1 11 10 13 14 +254 1 11 10 13 15 +255 1 11 10 14 15 +256 2 13 10 14 15 +257 3 10 11 16 17 +258 4 10 11 12 16 +259 4 10 11 12 17 +260 5 12 11 17 16 +261 1 20 19 22 23 +262 1 20 19 22 24 +263 1 20 19 23 24 +264 2 22 19 23 24 +265 3 217 218 223 224 +266 4 217 218 219 223 +267 4 217 218 219 224 +268 5 219 218 224 223 +269 1 119 118 121 122 +270 1 119 118 121 123 +271 1 119 118 122 123 +272 2 121 118 122 123 +273 1 2 1 4 5 +274 1 2 1 4 6 +275 1 2 1 5 6 +276 2 4 1 5 6 +277 3 1 2 7 8 +278 4 1 2 3 7 +279 4 1 2 3 8 +280 5 3 2 8 7 +281 1 137 136 139 140 +282 1 137 136 139 141 +283 1 137 136 140 141 +284 2 139 136 140 141 +285 3 136 137 142 143 +286 4 136 137 138 142 +287 4 136 137 138 143 +288 5 138 137 143 142 +289 3 118 119 124 125 +290 4 118 119 120 124 +291 4 118 119 120 125 +292 5 120 119 125 124 +293 3 352 353 358 359 +294 4 352 353 354 358 +295 4 352 353 354 359 +296 5 354 353 359 358 +297 8 367 366 365 379 +298 8 367 366 365 380 +299 10 365 366 379 380 +300 9 367 366 379 380 +301 11 364 365 366 377 +302 11 364 365 366 378 +303 10 364 365 377 378 +304 10 366 365 377 378 +305 1 227 226 229 230 +306 1 227 226 229 231 +307 1 227 226 230 231 +308 2 229 226 230 231 +309 1 218 217 220 221 +310 1 218 217 220 222 +311 1 218 217 221 222 +312 2 220 217 221 222 +313 1 173 172 175 176 +314 1 173 172 175 177 +315 1 173 172 176 177 +316 2 175 172 176 177 +317 3 172 173 178 179 +318 4 172 173 174 178 +319 4 172 173 174 179 +320 5 174 173 179 178 +321 1 245 244 247 248 +322 1 245 244 247 249 +323 1 245 244 248 249 +324 2 247 244 248 249 +325 3 343 344 349 350 +326 4 343 344 345 349 +327 4 343 344 345 350 +328 5 345 344 350 349 +329 3 73 74 79 80 +330 4 73 74 75 79 +331 4 73 74 75 80 +332 5 75 74 80 79 +333 1 353 352 355 356 +334 1 353 352 355 357 +335 1 353 352 356 357 +336 2 355 352 356 357 +337 3 226 227 232 233 +338 4 226 227 228 232 +339 4 226 227 228 233 +340 5 228 227 233 232 +341 1 74 73 76 77 +342 1 74 73 76 78 +343 1 74 73 77 78 +344 2 76 73 77 78 +345 1 290 289 292 293 +346 1 290 289 292 294 +347 1 290 289 293 294 +348 2 292 289 293 294 diff --git a/examples/USER/fep/C7inEthanol/fep01/in.insertion b/examples/USER/fep/C7inEthanol/fep01/in.insertion new file mode 100644 index 0000000000..243d837515 --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep01/in.insertion @@ -0,0 +1,57 @@ +# LAMMPS atomistic input script + +echo screen +units real +atom_style full + +pair_style hybrid lj/class2/coul/long 9.5 lj/class2/coul/long/soft 2 0.5 0.5 9.5 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 +pair_modify mix sixthpower tail yes +special_bonds lj/coul 0 0 1 + +read_data data.init_conf_without_heptane + +pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 0.0 +pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 0.0 +pair_coeff 3 6 lj/class2/coul/long/soft 0.10615754 3.80912744 0.0 +pair_coeff 4 6 lj/class2/coul/long/soft 0.02333374 3.66909137 0.0 +pair_coeff 5 6 lj/class2/coul/long/soft 0.00108740 3.57275476 0.0 + +pair_coeff 1 7 lj/class2/coul/long/soft 0.054 4.01 0.0 +pair_coeff 2 7 lj/class2/coul/long/soft 0.054 4.01 0.0 +pair_coeff 3 7 lj/class2/coul/long/soft 0.10615754 3.80912744 0.0 +pair_coeff 4 7 lj/class2/coul/long/soft 0.02333374 3.66909137 0.0 +pair_coeff 5 7 lj/class2/coul/long/soft 0.00108740 3.57275476 0.0 + +pair_coeff 1 8 lj/class2/coul/long/soft 0.02333374 3.66909137 0.0 +pair_coeff 2 8 lj/class2/coul/long/soft 0.02333374 3.66909137 0.0 +pair_coeff 3 8 lj/class2/coul/long/soft 0.06151694 3.31892497 0.0 +pair_coeff 4 8 lj/class2/coul/long/soft 0.02 2.995 0.0 +pair_coeff 5 8 lj/class2/coul/long/soft 0.00158519 2.66932028 0.0 + +timestep 1.0 +kspace_style pppm 1.0e-5 + +variable lambda equal ramp(0.0,1.0) +variable q1 equal -0.1590*v_lambda +variable q2 equal -0.1060*v_lambda +variable q3 equal 0.0530*v_lambda + +fix ADAPT all adapt/fep 10 & + pair lj/class2/coul/long/soft lambda 1*5 6*8 v_lambda & + atom charge 6 v_q1 & + atom charge 7 v_q2 & + atom charge 8 v_q3 & + after yes + +thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 +thermo_modify line one +thermo 100 + +fix 1 all nvt temp 300 300 100 +run 100000 + +write_data data.after_heptane_insertion diff --git a/examples/USER/fep/C7inEthanol/fep01/log.lammps b/examples/USER/fep/C7inEthanol/fep01/log.lammps new file mode 100644 index 0000000000..fbd4a49a3e --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep01/log.lammps @@ -0,0 +1,1125 @@ +LAMMPS (27 Nov 2018) +# LAMMPS atomistic input script + +echo screen + orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255) + 4 by 2 by 2 MPI processor grid +WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580) + reading atoms ... + 383 atoms + reading velocities ... + 383 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 9 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 342 bonds + reading angles ... + 562 angles + reading dihedrals ... + 534 dihedrals + reading impropers ... + 348 impropers + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 10 = max # of special neighbors +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.288287 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00279394 + estimated relative force accuracy = 8.41388e-06 + using double precision FFTs + 3d grid and FFT values/proc = 1296 90 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5 + ghost atom cutoff = 11.5 + binsize = 5.75, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/class2/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 13.61 | 13.92 | 14.89 Mbytes +Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 + 0 0 301.82904 533.3184 4321.3892 -79.144423 -422.82793 1 -0.159 -0.106 0.053 + 100 799.51858 297.06821 2966.9114 4321.3892 -67.550969 -405.81346 0.999 -0.158841 -0.105894 0.052947 + 200 1111.1841 310.89475 -1076.6004 4321.3892 -32.998901 -387.00525 0.998 -0.158682 -0.105788 0.052894 + 300 1459.1789 313.65424 320.85082 4321.3892 -29.026776 -386.17527 0.997 -0.158523 -0.105682 0.052841 + 400 1415.1559 311.37233 -4525.9921 4321.3892 -43.910969 -398.46112 0.996 -0.158364 -0.105576 0.052788 + 500 1489.9869 288.38744 -1783.6133 4321.3892 -59.978436 -388.3564 0.995 -0.158205 -0.10547 0.052735 + 600 1372.2162 300.78589 2406.4287 4321.3892 -58.529306 -401.025 0.994 -0.158046 -0.105364 0.052682 + 700 1273.4802 302.48787 1188.4083 4321.3892 -19.664773 -364.09847 0.993 -0.157887 -0.105258 0.052629 + 800 1379.5701 324.19685 3525.573 4321.3892 -6.5601902 -375.71324 0.992 -0.157728 -0.105152 0.052576 + 900 1417.4117 302.20264 580.80929 4321.3892 -31.492626 -375.60153 0.991 -0.157569 -0.105046 0.052523 + 1000 1423.0943 288.09813 -3390.5518 4321.3892 -50.795041 -378.84358 0.99 -0.15741 -0.10494 0.05247 + 1100 1339.6567 279.41478 -1585.8135 4321.3892 -65.305421 -383.46649 0.989 -0.157251 -0.104834 0.052417 + 1200 1283.0804 297.57659 -5628.1846 4321.3892 -61.457533 -400.2989 0.988 -0.157092 -0.104728 0.052364 + 1300 1374.8154 302.95867 2800.3971 4321.3892 -25.223933 -370.19371 0.987 -0.156933 -0.104622 0.052311 + 1400 1548.7979 314.63757 169.32405 4321.3892 -9.2461401 -367.51433 0.986 -0.156774 -0.104516 0.052258 + 1500 1543.4384 302.78598 2667.3171 4321.3892 -28.872419 -373.64556 0.985 -0.156615 -0.10441 0.052205 + 1600 1505.9924 307.4754 -3144.1719 4321.3892 -42.805804 -392.91864 0.984 -0.156456 -0.104304 0.052152 + 1700 1519.2347 291.11376 -51.878589 4321.3892 -44.622256 -376.1046 0.983 -0.156297 -0.104198 0.052099 + 1800 1442.3107 297.91891 1568.4932 4321.3892 -38.314165 -377.54533 0.982 -0.156138 -0.104092 0.052046 + 1900 1416.7513 299.44141 -3439.0539 4321.3892 -34.396006 -375.36079 0.981 -0.155979 -0.103986 0.051993 + 2000 1320.1308 311.55135 -4036.9906 4321.3892 -38.635681 -393.38969 0.98 -0.15582 -0.10388 0.05194 + 2100 1352.1874 294.77184 1722.2251 4321.3892 -52.682147 -388.32983 0.979 -0.155661 -0.103774 0.051887 + 2200 1398.9382 275.77965 -798.41267 4321.3892 -87.333361 -401.35522 0.978 -0.155502 -0.103668 0.051834 + 2300 1401.8526 288.31697 1440.4268 4321.3892 -95.443884 -423.7416 0.977 -0.155343 -0.103562 0.051781 + 2400 1410.2793 300.6133 1047.3407 4321.3892 -67.450573 -409.74975 0.976 -0.155184 -0.103456 0.051728 + 2500 1342.2665 304.4924 4512.7456 4321.3892 -46.485002 -393.20119 0.975 -0.155025 -0.10335 0.051675 + 2600 1399.6709 304.59021 -1440.2459 4321.3892 -41.296463 -388.12403 0.974 -0.154866 -0.103244 0.051622 + 2700 1393.5595 307.63992 1801.3517 4321.3892 -35.974699 -386.27487 0.973 -0.154707 -0.103138 0.051569 + 2800 1416.1276 301.99824 680.3111 4321.3892 -37.283922 -381.16009 0.972 -0.154548 -0.103032 0.051516 + 2900 1467.076 290.21584 -655.51621 4321.3892 -55.113989 -385.5739 0.971 -0.154389 -0.102926 0.051463 + 3000 1507.7721 284.82664 2047.2406 4321.3892 -81.291143 -405.61453 0.97 -0.15423 -0.10282 0.05141 + 3100 1470.3382 285.07726 -4149.6477 4321.3892 -85.012313 -409.62108 0.969 -0.154071 -0.102714 0.051357 + 3200 1514.1911 299.64651 1428.5333 4321.3892 -52.958903 -394.15722 0.968 -0.153912 -0.102608 0.051304 + 3300 1511.3429 311.60785 36.886282 4321.3892 -40.626937 -395.44527 0.967 -0.153753 -0.102502 0.051251 + 3400 1570.8737 299.11947 3828.1184 4321.3892 -43.612199 -384.2104 0.966 -0.153594 -0.102396 0.051198 + 3500 1588.4825 297.08441 2021.8438 4321.3892 -52.83333 -391.11427 0.965 -0.153435 -0.10229 0.051145 + 3600 1514.3641 294.38448 510.47993 4321.3892 -76.148011 -411.35462 0.964 -0.153276 -0.102184 0.051092 + 3700 1579.6325 267.42535 1976.3472 4321.3892 -92.292608 -396.80168 0.963 -0.153117 -0.102078 0.051039 + 3800 1579.4417 305.93263 -2594.8587 4321.3892 -60.46367 -408.8198 0.962 -0.152958 -0.101972 0.050986 + 3900 1556.0604 295.41636 -2413.3469 4321.3892 -39.598538 -375.98011 0.961 -0.152799 -0.101866 0.050933 + 4000 1480.4195 291.39244 23.97447 4321.3892 -39.171532 -370.9712 0.96 -0.15264 -0.10176 0.05088 + 4100 1427.5893 302.95007 -136.92129 4321.3892 -61.300632 -406.26062 0.959 -0.152481 -0.101654 0.050827 + 4200 1507.0531 290.0336 -1924.0805 4321.3892 -78.49136 -408.74376 0.958 -0.152322 -0.101548 0.050774 + 4300 1530.443 301.52983 1346.5118 4321.3892 -65.981817 -409.32462 0.957 -0.152163 -0.101442 0.050721 + 4400 1522.4039 296.09695 2033.2832 4321.3892 -38.949103 -376.10565 0.956 -0.152004 -0.101336 0.050668 + 4500 1469.3288 299.67261 -2870.5264 4321.3892 -36.881907 -378.10995 0.955 -0.151845 -0.10123 0.050615 + 4600 1476.1078 317.35258 -43.577562 4321.3892 -46.136233 -407.49591 0.954 -0.151686 -0.101124 0.050562 + 4700 1521.8164 285.69675 -2599.4101 4321.3892 -67.71719 -393.03135 0.953 -0.151527 -0.101018 0.050509 + 4800 1567.0075 297.89711 -3002.7695 4321.3892 -82.138424 -421.34476 0.952 -0.151368 -0.100912 0.050456 + 4900 1603.8725 292.54174 392.88991 4321.3892 -77.729344 -410.83769 0.951 -0.151209 -0.100806 0.050403 + 5000 1596.5842 324.83308 522.49599 4321.3892 -37.736703 -407.6142 0.95 -0.15105 -0.1007 0.05035 + 5100 1606.1392 312.9193 -878.4909 4321.3892 -35.650262 -391.96191 0.949 -0.150891 -0.100594 0.050297 + 5200 1596.9711 301.10369 4932.6479 4321.3892 -53.77998 -396.63755 0.948 -0.150732 -0.100488 0.050244 + 5300 1465.77 299.48781 -279.78852 4321.3892 -74.767934 -415.78555 0.947 -0.150573 -0.100382 0.050191 + 5400 1373.2951 283.80778 -213.42159 4321.3892 -98.619463 -421.78271 0.946 -0.150414 -0.100276 0.050138 + 5500 1420.5231 264.12997 -2228.6488 4321.3892 -130.10614 -430.86286 0.945 -0.150255 -0.10017 0.050085 + 5600 1515.9938 266.04428 -2171.6706 4321.3892 -108.55638 -411.49288 0.944 -0.150096 -0.100064 0.050032 + 5700 1549.72 276.23021 1058.2904 4321.3892 -77.55162 -392.08652 0.943 -0.149937 -0.099958 0.049979 + 5800 1522.7747 296.33023 2834.8108 4321.3892 -52.620617 -390.0428 0.942 -0.149778 -0.099852 0.049926 + 5900 1501.6416 310.56588 2024.1237 4321.3892 -35.466522 -389.0984 0.941 -0.149619 -0.099746 0.049873 + 6000 1518.1573 305.31866 90.498107 4321.3892 -37.024388 -384.68142 0.94 -0.14946 -0.09964 0.04982 + 6100 1492.5011 298.08903 1653.7952 4321.3892 -59.680839 -399.1057 0.939 -0.149301 -0.099534 0.049767 + 6200 1441.766 282.17236 -1566.1626 4321.3892 -77.565829 -398.86687 0.938 -0.149142 -0.099428 0.049714 + 6300 1425.2832 297.96681 -2194.5697 4321.3892 -58.623811 -397.90951 0.937 -0.148983 -0.099322 0.049661 + 6400 1555.6883 320.41355 286.39321 4321.3892 -19.662831 -384.50795 0.936 -0.148824 -0.099216 0.049608 + 6500 1569.0293 301.95644 -1411.1846 4321.3892 -24.09389 -367.92246 0.935 -0.148665 -0.09911 0.049555 + 6600 1459.2486 303.94603 428.05651 4321.3892 -48.559803 -394.65386 0.934 -0.148506 -0.099004 0.049502 + 6700 1407.3379 307.53794 1933.383 4321.3892 -65.054887 -415.23894 0.933 -0.148347 -0.098898 0.049449 + 6800 1396.4378 283.43758 -1552.7689 4321.3892 -67.772351 -390.51406 0.932 -0.148188 -0.098792 0.049396 + 6900 1312.334 294.20856 -86.309891 4321.3892 -60.748487 -395.75478 0.931 -0.148029 -0.098686 0.049343 + 7000 1328.9804 309.35057 -1620.5208 4321.3892 -35.894847 -388.14288 0.93 -0.14787 -0.09858 0.04929 + 7100 1271.3608 307.56399 -1880.8175 4321.3892 -18.413736 -368.62745 0.929 -0.147711 -0.098474 0.049237 + 7200 1280.4326 306.93914 -851.36608 4321.3892 -46.917022 -396.41924 0.928 -0.147552 -0.098368 0.049184 + 7300 1365.3317 299.9729 828.31029 4321.3892 -75.239942 -416.80992 0.927 -0.147393 -0.098262 0.049131 + 7400 1450.2442 315.71577 -2258.2975 4321.3892 -77.889538 -437.38543 0.926 -0.147234 -0.098156 0.049078 + 7500 1506.8723 300.07141 -1066.1338 4321.3892 -81.309686 -422.99183 0.925 -0.147075 -0.09805 0.049025 + 7600 1479.5677 300.46763 2522.7745 4321.3892 -59.141607 -401.27491 0.924 -0.146916 -0.097944 0.048972 + 7700 1486.7071 313.96637 534.54997 4321.3892 -32.408256 -389.91217 0.923 -0.146757 -0.097838 0.048919 + 7800 1460.0973 321.9645 5106.3828 4321.3892 -36.110275 -402.72141 0.922 -0.146598 -0.097732 0.048866 + 7900 1473.6768 307.50736 -3942.5615 4321.3892 -65.330897 -415.48013 0.921 -0.146439 -0.097626 0.048813 + 8000 1504.0498 294.39848 -1832.9535 4321.3892 -70.459732 -405.68229 0.92 -0.14628 -0.09752 0.04876 + 8100 1468.7781 304.28718 -189.43195 4321.3892 -55.133331 -401.61584 0.919 -0.146121 -0.097414 0.048707 + 8200 1557.1646 319.02283 4230.5317 4321.3892 -47.629777 -410.89132 0.918 -0.145962 -0.097308 0.048654 + 8300 1556.6952 293.4999 181.18352 4321.3892 -69.981799 -404.18117 0.917 -0.145803 -0.097202 0.048601 + 8400 1451.0615 274.30746 1400.9176 4321.3892 -92.417033 -404.76255 0.916 -0.145644 -0.097096 0.048548 + 8500 1390.1269 299.11094 -1413.3952 4321.3892 -73.457265 -414.04575 0.915 -0.145485 -0.09699 0.048495 + 8600 1526.8274 293.96637 -966.76211 4321.3892 -62.221729 -396.95226 0.914 -0.145326 -0.096884 0.048442 + 8700 1502.3239 300.59003 2603.3929 4321.3892 -51.141883 -393.41456 0.913 -0.145167 -0.096778 0.048389 + 8800 1477.6603 308.15475 -3167.6166 4321.3892 -51.633564 -402.51996 0.912 -0.145008 -0.096672 0.048336 + 8900 1404.4793 281.16982 486.65033 4321.3892 -84.815835 -404.97531 0.911 -0.144849 -0.096566 0.048283 + 9000 1424.7846 298.03984 -324.86358 4321.3892 -100.12166 -439.49052 0.91 -0.14469 -0.09646 0.04823 + 9100 1459.1724 296.61591 2439.8998 4321.3892 -85.458332 -423.2058 0.909 -0.144531 -0.096354 0.048177 + 9200 1531.9879 285.76254 -703.26192 4321.3892 -70.24585 -395.63492 0.908 -0.144372 -0.096248 0.048124 + 9300 1531.1159 309.08622 480.80176 4321.3892 -59.014943 -410.96197 0.907 -0.144213 -0.096142 0.048071 + 9400 1364.9221 302.81366 4047.2007 4321.3892 -46.537085 -391.34175 0.906 -0.144054 -0.096036 0.048018 + 9500 1319.5761 315.47312 -2178.3733 4321.3892 -40.286299 -399.5059 0.905 -0.143895 -0.09593 0.047965 + 9600 1391.9897 283.75501 5823.4447 4321.3892 -60.734392 -383.83755 0.904 -0.143736 -0.095824 0.047912 + 9700 1404.1358 290.17475 -1708.2225 4321.3892 -80.431455 -410.84458 0.903 -0.143577 -0.095718 0.047859 + 9800 1445.6242 292.05836 44.59996 4321.3892 -62.767593 -395.32553 0.902 -0.143418 -0.095612 0.047806 + 9900 1365.5774 298.31941 -223.25286 4321.3892 -35.976309 -375.6635 0.901 -0.143259 -0.095506 0.047753 + 10000 1343.7083 299.18429 1708.9208 4321.3892 -34.382217 -375.05423 0.9 -0.1431 -0.0954 0.0477 + 10100 1282.9797 308.71854 -652.52818 4321.3892 -46.004329 -397.5327 0.899 -0.142941 -0.095294 0.047647 + 10200 1278.3479 312.09094 2652.1454 4321.3892 -67.04801 -422.41643 0.898 -0.142782 -0.095188 0.047594 + 10300 1253.7734 284.06759 4280.0315 4321.3892 -101.02383 -424.48292 0.897 -0.142623 -0.095082 0.047541 + 10400 1213.7166 279.67797 3325.4782 4321.3892 -118.3233 -436.78406 0.896 -0.142464 -0.094976 0.047488 + 10500 1328.4058 300.54216 4902.639 4321.3892 -84.105683 -426.32386 0.895 -0.142305 -0.09487 0.047435 + 10600 1465.8074 301.81404 -2332.3657 4321.3892 -68.683729 -412.35015 0.894 -0.142146 -0.094764 0.047382 + 10700 1497.7154 299.59422 -974.5001 4321.3892 -48.852191 -389.99098 0.893 -0.141987 -0.094658 0.047329 + 10800 1508.0315 297.19353 -2907.1175 4321.3892 -32.148071 -370.55326 0.892 -0.141828 -0.094552 0.047276 + 10900 1506.1204 313.07882 2531.8457 4321.3892 -35.85479 -392.34808 0.891 -0.141669 -0.094446 0.047223 + 11000 1485.6 299.93491 -671.40624 4321.3892 -69.205125 -410.73184 0.89 -0.14151 -0.09434 0.04717 + 11100 1508.5851 288.40496 1294.2822 4321.3892 -77.440587 -405.8385 0.889 -0.141351 -0.094234 0.047117 + 11200 1474.6083 290.25797 2987.3865 4321.3892 -72.14407 -402.65195 0.888 -0.141192 -0.094128 0.047064 + 11300 1519.2505 289.05307 -2966.9913 4321.3892 -58.245234 -387.38113 0.887 -0.141033 -0.094022 0.047011 + 11400 1462.5515 311.58023 -276.8416 4321.3892 -42.351822 -397.13871 0.886 -0.140874 -0.093916 0.046958 + 11500 1475.7244 307.61084 2290.9877 4321.3892 -48.393446 -398.6605 0.885 -0.140715 -0.09381 0.046905 + 11600 1468.7527 296.95781 -803.58343 4321.3892 -64.065362 -402.20214 0.884 -0.140556 -0.093704 0.046852 + 11700 1495.5499 272.8082 1850.6135 4321.3892 -78.218691 -388.85705 0.883 -0.140397 -0.093598 0.046799 + 11800 1476.2318 312.6592 3001.618 4321.3892 -47.892144 -403.90762 0.882 -0.140238 -0.093492 0.046746 + 11900 1445.4409 313.62658 -1689.0219 4321.3892 -31.056706 -388.1737 0.881 -0.140079 -0.093386 0.046693 + 12000 1440.4924 302.97275 620.04023 4321.3892 -48.25552 -393.24133 0.88 -0.13992 -0.09328 0.04664 + 12100 1466.3791 291.42456 -122.21844 4321.3892 -65.244678 -397.08092 0.879 -0.139761 -0.093174 0.046587 + 12200 1372.8119 295.25634 -468.12311 4321.3892 -74.393155 -410.59253 0.878 -0.139602 -0.093068 0.046534 + 12300 1463.0819 297.06434 -3829.052 4321.3892 -75.441852 -413.69993 0.877 -0.139443 -0.092962 0.046481 + 12400 1405.0799 298.62743 4292.7505 4321.3892 -58.637954 -398.67588 0.876 -0.139284 -0.092856 0.046428 + 12500 1447.8319 325.69871 -1542.3571 4321.3892 -34.894417 -405.75758 0.875 -0.139125 -0.09275 0.046375 + 12600 1582.0637 314.7589 -145.67134 4321.3892 -38.271649 -396.67799 0.874 -0.138966 -0.092644 0.046322 + 12700 1522.5446 290.57958 -6210.2061 4321.3892 -69.834003 -400.70809 0.873 -0.138807 -0.092538 0.046269 + 12800 1422.2014 310.50159 -988.79272 4321.3892 -73.672571 -427.23124 0.872 -0.138648 -0.092432 0.046216 + 12900 1348.5691 297.20165 2670.8527 4321.3892 -66.793998 -405.20843 0.871 -0.138489 -0.092326 0.046163 + 13000 1167.9127 297.59296 -5707.7473 4321.3892 -58.116875 -396.97688 0.87 -0.13833 -0.09222 0.04611 + 13100 1116.8856 303.87235 2720.6474 4321.3892 -53.019804 -399.02996 0.869 -0.138171 -0.092114 0.046057 + 13200 1093.7912 297.08227 -3447.08 4321.3892 -52.126306 -390.40481 0.868 -0.138012 -0.092008 0.046004 + 13300 1111.8549 304.87324 837.71201 4321.3892 -56.938878 -404.08873 0.867 -0.137853 -0.091902 0.045951 + 13400 1185.52 295.71627 -1690.5318 4321.3892 -64.452351 -401.17543 0.866 -0.137694 -0.091796 0.045898 + 13500 1202.3081 303.17794 -823.49168 4321.3892 -70.380678 -415.60014 0.865 -0.137535 -0.09169 0.045845 + 13600 1236.2635 297.94265 -4363.6264 4321.3892 -67.89628 -407.15447 0.864 -0.137376 -0.091584 0.045792 + 13700 1175.5566 297.93837 -858.47349 4321.3892 -65.744991 -404.9983 0.863 -0.137217 -0.091478 0.045739 + 13800 1114.0434 308.64566 4236.3317 4321.3892 -61.568294 -413.01368 0.862 -0.137058 -0.091372 0.045686 + 13900 1161.0874 293.79546 -5285.5947 4321.3892 -45.962415 -380.49833 0.861 -0.136899 -0.091266 0.045633 + 14000 1182.9257 317.3683 5742.7486 4321.3892 -21.262636 -382.64022 0.86 -0.13674 -0.09116 0.04558 + 14100 1225.0526 308.56488 -5126.5601 4321.3892 -24.543463 -375.89687 0.859 -0.136581 -0.091054 0.045527 + 14200 1153.1328 312.50717 -2967.7283 4321.3892 -60.266416 -416.10878 0.858 -0.136422 -0.090948 0.045474 + 14300 1146.2023 280.3445 1161.8108 4321.3892 -69.486462 -388.70617 0.857 -0.136263 -0.090842 0.045421 + 14400 1048.1464 298.02449 223.2749 4321.3892 -54.587909 -393.93929 0.856 -0.136104 -0.090736 0.045368 + 14500 1070.075 312.49431 5073.2368 4321.3892 -34.587521 -390.41524 0.855 -0.135945 -0.09063 0.045315 + 14600 1100.5549 311.79571 -1064.3385 4321.3892 -35.289832 -390.32208 0.854 -0.135786 -0.090524 0.045262 + 14700 1141.1659 307.51884 -3133.3242 4321.3892 -55.875888 -406.0382 0.853 -0.135627 -0.090418 0.045209 + 14800 1073.1447 291.30857 1547.0991 4321.3892 -64.340939 -396.04511 0.852 -0.135468 -0.090312 0.045156 + 14900 1123.2553 291.73711 -2802.8061 4321.3892 -54.421905 -386.61403 0.851 -0.135309 -0.090206 0.045103 + 15000 1114.115 307.84429 -1364.0879 4321.3892 -33.109336 -383.64222 0.85 -0.13515 -0.0901 0.04505 + 15100 1164.6567 300.94823 -2069.528 4321.3892 -35.105444 -377.78599 0.849 -0.134991 -0.089994 0.044997 + 15200 1184.8632 299.9947 2344.5372 4321.3892 -66.859769 -408.45457 0.848 -0.134832 -0.089888 0.044944 + 15300 1133.0897 284.53436 2090.3525 4321.3892 -79.072232 -403.06281 0.847 -0.134673 -0.089782 0.044891 + 15400 1145.1322 289.84745 -1971.5776 4321.3892 -68.284194 -398.32463 0.846 -0.134514 -0.089676 0.044838 + 15500 1222.2926 295.29948 2244.7691 4321.3892 -53.884117 -390.13261 0.845 -0.134355 -0.08957 0.044785 + 15600 1251.4967 304.81618 -1953.7928 4321.3892 -38.604608 -385.68948 0.844 -0.134196 -0.089464 0.044732 + 15700 1240.8469 303.46279 826.91683 4321.3892 -30.607525 -376.15133 0.843 -0.134037 -0.089358 0.044679 + 15800 1219.1611 319.00067 -1882.5451 4321.3892 -0.73884969 -363.97516 0.842 -0.133878 -0.089252 0.044626 + 15900 1144.2072 335.88205 -2136.2347 4321.3892 2.110362 -380.34827 0.841 -0.133719 -0.089146 0.044573 + 16000 1240.2659 305.70264 774.86413 4321.3892 -34.125517 -382.21977 0.84 -0.13356 -0.08904 0.04452 + 16100 1391.7542 287.34396 -1075.3773 4321.3892 -52.59834 -379.78812 0.839 -0.133401 -0.088934 0.044467 + 16200 1369.7226 290.97976 4455.7316 4321.3892 -63.473331 -394.80309 0.838 -0.133242 -0.088828 0.044414 + 16300 1316.9074 284.33437 -3479.2716 4321.3892 -72.185243 -395.9481 0.837 -0.133083 -0.088722 0.044361 + 16400 1259.0753 290.72643 658.74002 4321.3892 -69.16996 -400.21126 0.836 -0.132924 -0.088616 0.044308 + 16500 1177.4315 298.63425 2602.0401 4321.3892 -40.303268 -380.34896 0.835 -0.132765 -0.08851 0.044255 + 16600 1189.6838 321.66061 -2924.4672 4321.3892 -27.148933 -393.41403 0.834 -0.132606 -0.088404 0.044202 + 16700 1208.7035 304.84052 3402.9152 4321.3892 -46.461362 -393.57395 0.833 -0.132447 -0.088298 0.044149 + 16800 1212.786 279.96838 -31.755067 4321.3892 -71.104128 -389.89556 0.832 -0.132288 -0.088192 0.044096 + 16900 1209.7139 313.41749 -1457.8898 4321.3892 -69.242419 -426.12134 0.831 -0.132129 -0.088086 0.044043 + 17000 1238.1275 293.25744 2783.1552 4321.3892 -64.082981 -398.00627 0.83 -0.13197 -0.08798 0.04399 + 17100 1172.8856 298.05147 -2417.1006 4321.3892 -59.484397 -398.8665 0.829 -0.131811 -0.087874 0.043937 + 17200 1179.4476 289.85397 -847.04845 4321.3892 -60.792064 -390.83992 0.828 -0.131652 -0.087768 0.043884 + 17300 1233.4856 292.7474 2406.1463 4321.3892 -55.682432 -389.02495 0.827 -0.131493 -0.087662 0.043831 + 17400 1213.699 310.39453 4068.6111 4321.3892 -41.927296 -395.36406 0.826 -0.131334 -0.087556 0.043778 + 17500 1261.096 310.77669 -1741.8794 4321.3892 -39.991758 -393.86368 0.825 -0.131175 -0.08745 0.043725 + 17600 1304.102 296.18009 -501.91042 4321.3892 -68.374229 -405.62545 0.824 -0.131016 -0.087344 0.043672 + 17700 1290.1381 284.10525 -3320.2214 4321.3892 -87.315777 -410.81774 0.823 -0.130857 -0.087238 0.043619 + 17800 1394.2427 294.71923 986.86455 4321.3892 -80.410117 -415.9979 0.822 -0.130698 -0.087132 0.043566 + 17900 1370.9549 297.02564 4129.2371 4321.3892 -55.220422 -393.43444 0.821 -0.130539 -0.087026 0.043513 + 18000 1258.6911 307.46081 4318.6981 4321.3892 -50.8644 -400.96063 0.82 -0.13038 -0.08692 0.04346 + 18100 1359.2081 304.8455 263.08921 4321.3892 -44.474014 -391.59227 0.819 -0.130221 -0.086814 0.043407 + 18200 1429.6085 295.04443 1256.3628 4321.3892 -33.505885 -369.46397 0.818 -0.130062 -0.086708 0.043354 + 18300 1366.6088 289.63599 -2161.05 4321.3892 -30.892209 -360.69186 0.817 -0.129903 -0.086602 0.043301 + 18400 1303.4786 296.36887 -1846.2247 4321.3892 -40.773084 -378.23926 0.816 -0.129744 -0.086496 0.043248 + 18500 1169.3623 293.93601 1944.684 4321.3892 -60.858162 -395.55411 0.815 -0.129585 -0.08639 0.043195 + 18600 1161.6407 292.34389 3029.9102 4321.3892 -77.951818 -410.83487 0.814 -0.129426 -0.086284 0.043142 + 18700 1169.6844 285.76174 3134.5812 4321.3892 -91.447518 -416.83568 0.813 -0.129267 -0.086178 0.043089 + 18800 1191.1333 286.48252 -1858.9691 4321.3892 -79.472587 -405.68148 0.812 -0.129108 -0.086072 0.043036 + 18900 1156.0333 296.9935 3536.3454 4321.3892 -43.103317 -381.28073 0.811 -0.128949 -0.085966 0.042983 + 19000 1103.9581 325.87338 -1431.0285 4321.3892 -35.23606 -406.29812 0.81 -0.12879 -0.08586 0.04293 + 19100 1116.3523 304.94286 1086.042 4321.3892 -49.673636 -396.90275 0.809 -0.128631 -0.085754 0.042877 + 19200 1112.7042 276.91079 953.34225 4321.3892 -75.261453 -390.57131 0.808 -0.128472 -0.085648 0.042824 + 19300 1062.7683 304.21126 246.60379 4321.3892 -84.94467 -431.34074 0.807 -0.128313 -0.085542 0.042771 + 19400 1060.0931 288.98987 -1586.2189 4321.3892 -77.160065 -406.224 0.806 -0.128154 -0.085436 0.042718 + 19500 1093.3706 306.09827 -622.62184 4321.3892 -45.071662 -393.6164 0.805 -0.127995 -0.08533 0.042665 + 19600 1131.8671 312.95674 -962.12615 4321.3892 -27.889216 -384.2435 0.804 -0.127836 -0.085224 0.042612 + 19700 1082.8301 307.15807 606.37667 4321.3892 -43.610608 -393.36211 0.803 -0.127677 -0.085118 0.042559 + 19800 1125.3684 290.93294 4747.3332 4321.3892 -73.368119 -404.64457 0.802 -0.127518 -0.085012 0.042506 + 19900 1157.3181 304.90811 -9.7680339 4321.3892 -70.397459 -417.58701 0.801 -0.127359 -0.084906 0.042453 + 20000 1226.659 297.36504 267.49004 4321.3892 -53.416817 -392.01731 0.8 -0.1272 -0.0848 0.0424 + 20100 1187.6033 309.36448 -699.31156 4321.3892 -52.75135 -405.01522 0.799 -0.127041 -0.084694 0.042347 + 20200 1186.4985 288.79174 -2596.8801 4321.3892 -64.389978 -393.2283 0.798 -0.126882 -0.084588 0.042294 + 20300 1188.3024 287.06357 1254.6686 4321.3892 -60.836497 -387.70702 0.797 -0.126723 -0.084482 0.042241 + 20400 1208.7272 306.38942 362.79122 4321.3892 -17.314665 -366.19094 0.796 -0.126564 -0.084376 0.042188 + 20500 1326.2146 317.17793 -308.85943 4321.3892 -17.684634 -378.84545 0.795 -0.126405 -0.08427 0.042135 + 20600 1320.3025 298.7281 3540.9569 4321.3892 -47.095036 -387.2476 0.794 -0.126246 -0.084164 0.042082 + 20700 1452.7124 304.09855 -1055.223 4321.3892 -65.499228 -411.76696 0.793 -0.126087 -0.084058 0.042029 + 20800 1488.5799 292.85356 5644.6383 4321.3892 -64.552459 -398.01585 0.792 -0.125928 -0.083952 0.041976 + 20900 1497.926 308.55708 -1163.5757 4321.3892 -46.313545 -397.65806 0.791 -0.125769 -0.083846 0.041923 + 21000 1502.9589 323.70537 2412.1226 4321.3892 -18.022459 -386.61587 0.79 -0.12561 -0.08374 0.04187 + 21100 1390.5107 317.13265 62.524255 4321.3892 5.0613693 -356.04788 0.789 -0.125451 -0.083634 0.041817 + 21200 1412.1218 311.47714 -2977.4167 4321.3892 -35.352091 -390.02159 0.788 -0.125292 -0.083528 0.041764 + 21300 1421.9294 282.57108 3887.2085 4321.3892 -51.276835 -373.03189 0.787 -0.125133 -0.083422 0.041711 + 21400 1444.7274 302.0349 2186.2322 4321.3892 -51.509822 -395.42773 0.786 -0.124974 -0.083316 0.041658 + 21500 1427.3159 304.70461 1837.9402 4321.3892 -43.899246 -390.85707 0.785 -0.124815 -0.08321 0.041605 + 21600 1360.3787 311.38462 519.1464 4321.3892 -41.841973 -396.40612 0.784 -0.124656 -0.083104 0.041552 + 21700 1339.7688 309.03045 -2149.5652 4321.3892 -60.078766 -411.9623 0.783 -0.124497 -0.082998 0.041499 + 21800 1331.2977 281.16231 1283.3741 4321.3892 -82.921144 -403.07208 0.782 -0.124338 -0.082892 0.041446 + 21900 1289.5255 284.24408 -1374.6307 4321.3892 -69.856777 -393.51683 0.781 -0.124179 -0.082786 0.041393 + 22000 1229.6526 307.83252 83.65886 4321.3892 -45.078967 -395.59845 0.78 -0.12402 -0.08268 0.04134 + 22100 1247.7477 290.7094 -2361.7754 4321.3892 -43.135688 -374.1576 0.779 -0.123861 -0.082574 0.041287 + 22200 1209.5132 312.26215 3660.4257 4321.3892 -49.010815 -404.57418 0.778 -0.123702 -0.082468 0.041234 + 22300 1196.0989 294.24094 -2791.8484 4321.3892 -60.459176 -395.50234 0.777 -0.123543 -0.082362 0.041181 + 22400 1333.7362 301.88122 1108.368 4321.3892 -71.185538 -414.92846 0.776 -0.123384 -0.082256 0.041128 + 22500 1364.4108 292.94974 -1250.9244 4321.3892 -68.309337 -401.88225 0.775 -0.123225 -0.08215 0.041075 + 22600 1442.2675 300.98285 808.37744 4321.3892 -25.324579 -368.04455 0.774 -0.123066 -0.082044 0.041022 + 22700 1501.0846 324.69359 -1190.1385 4321.3892 -24.114974 -393.83365 0.773 -0.122907 -0.081938 0.040969 + 22800 1474.9403 300.33458 -1466.1376 4321.3892 -57.925163 -399.90697 0.772 -0.122748 -0.081832 0.040916 + 22900 1569.9331 298.79394 644.70397 4321.3892 -70.055371 -410.2829 0.771 -0.122589 -0.081726 0.040863 + 23000 1465.4553 301.21472 361.82149 4321.3892 -67.429306 -410.41331 0.77 -0.12243 -0.08162 0.04081 + 23100 1419.6441 290.57376 -587.38256 4321.3892 -50.799621 -381.66708 0.769 -0.122271 -0.081514 0.040757 + 23200 1368.865 311.70909 -2238.6641 4321.3892 -17.684756 -372.61837 0.768 -0.122112 -0.081408 0.040704 + 23300 1336.8213 323.14446 93.895987 4321.3892 -16.467863 -384.42258 0.767 -0.121953 -0.081302 0.040651 + 23400 1360.8315 298.57424 1516.6034 4321.3892 -40.814839 -380.7922 0.766 -0.121794 -0.081196 0.040598 + 23500 1351.539 303.7375 -404.0141 4321.3892 -61.007777 -406.86438 0.765 -0.121635 -0.08109 0.040545 + 23600 1363.6881 300.80512 472.8006 4321.3892 -58.927373 -401.44496 0.764 -0.121476 -0.080984 0.040492 + 23700 1471.6837 284.27265 4524.524 4321.3892 -57.019311 -380.71188 0.763 -0.121317 -0.080878 0.040439 + 23800 1458.2836 311.35475 2958.1711 4321.3892 -36.757198 -391.28733 0.762 -0.121158 -0.080772 0.040386 + 23900 1475.3449 314.19056 -5056.1931 4321.3892 -10.631246 -368.39043 0.761 -0.120999 -0.080666 0.040333 + 24000 1427.5747 320.97357 4016.7518 4321.3892 -12.336437 -377.81924 0.76 -0.12084 -0.08056 0.04028 + 24100 1253.7445 281.45033 -684.85249 4321.3892 -56.783742 -377.26263 0.759 -0.120681 -0.080454 0.040227 + 24200 1304.6199 288.86266 -3435.8033 4321.3892 -66.758372 -395.67745 0.758 -0.120522 -0.080348 0.040174 + 24300 1316.3365 289.94297 -1962.8339 4321.3892 -49.635887 -379.78509 0.757 -0.120363 -0.080242 0.040121 + 24400 1349.931 303.90991 1167.3818 4321.3892 -27.35888 -373.41181 0.756 -0.120204 -0.080136 0.040068 + 24500 1311.5021 317.81796 -2853.2683 4321.3892 -28.467155 -390.35676 0.755 -0.120045 -0.08003 0.040015 + 24600 1301.5314 297.52941 -2636.4547 4321.3892 -41.933373 -380.72102 0.754 -0.119886 -0.079924 0.039962 + 24700 1274.6876 297.62619 1015.9082 4321.3892 -79.429899 -418.32775 0.753 -0.119727 -0.079818 0.039909 + 24800 1309.5668 272.1133 -5112.7843 4321.3892 -95.314069 -405.16117 0.752 -0.119568 -0.079712 0.039856 + 24900 1267.9231 304.24669 2027.0979 4321.3892 -73.446014 -419.88242 0.751 -0.119409 -0.079606 0.039803 + 25000 1257.2762 304.19748 1297.1305 4321.3892 -49.738555 -396.11893 0.75 -0.11925 -0.0795 0.03975 + 25100 1173.3986 293.85485 -1475.2161 4321.3892 -43.74911 -378.35265 0.749 -0.119091 -0.079394 0.039697 + 25200 1173.843 298.1298 2597.8521 4321.3892 -40.67815 -380.14944 0.748 -0.118932 -0.079288 0.039644 + 25300 1136.7181 293.32335 -853.66595 4321.3892 -66.321484 -400.31982 0.747 -0.118773 -0.079182 0.039591 + 25400 1141.687 283.44438 4228.0305 4321.3892 -85.802063 -408.55151 0.746 -0.118614 -0.079076 0.039538 + 25500 1122.8881 277.74514 -276.2015 4321.3892 -67.561071 -383.82098 0.745 -0.118455 -0.07897 0.039485 + 25600 1209.4385 301.87174 1230.8279 4321.3892 -41.558744 -385.29087 0.744 -0.118296 -0.078864 0.039432 + 25700 1379.9686 320.34652 -2536.8067 4321.3892 -39.616657 -404.38544 0.743 -0.118137 -0.078758 0.039379 + 25800 1506.8861 289.8209 -1053.8077 4321.3892 -43.250299 -373.26051 0.742 -0.117978 -0.078652 0.039326 + 25900 1393.0407 299.45019 -2853.9015 4321.3892 -60.337778 -401.31256 0.741 -0.117819 -0.078546 0.039273 + 26000 1360.867 274.31128 -4562.0627 4321.3892 -91.584464 -403.93434 0.74 -0.11766 -0.07844 0.03922 + 26100 1306.3464 274.58682 1939.1072 4321.3892 -89.583065 -402.24668 0.739 -0.117501 -0.078334 0.039167 + 26200 1325.3433 312.73933 2947.9268 4321.3892 -54.119408 -410.22613 0.738 -0.117342 -0.078228 0.039114 + 26300 1299.4842 302.43209 -359.01193 4321.3892 -45.019773 -389.38996 0.737 -0.117183 -0.078122 0.039061 + 26400 1394.3129 308.59768 3228.774 4321.3892 -32.055346 -383.4461 0.736 -0.117024 -0.078016 0.039008 + 26500 1387.0878 311.28125 -4415.4236 4321.3892 -27.035841 -381.48229 0.735 -0.116865 -0.07791 0.038955 + 26600 1339.7899 301.05145 1333.2112 4321.3892 -48.6348 -391.43289 0.734 -0.116706 -0.077804 0.038902 + 26700 1383.2241 289.61019 1545.4903 4321.3892 -75.108734 -404.879 0.733 -0.116547 -0.077698 0.038849 + 26800 1346.8674 283.59734 -2201.4288 4321.3892 -67.477108 -390.40074 0.732 -0.116388 -0.077592 0.038796 + 26900 1313.5696 285.38026 2394.8877 4321.3892 -48.025464 -372.97925 0.731 -0.116229 -0.077486 0.038743 + 27000 1316.6099 296.0431 -1943.8395 4321.3892 -38.724741 -375.81997 0.73 -0.11607 -0.07738 0.03869 + 27100 1327.3095 312.97748 750.88589 4321.3892 -34.779432 -391.15732 0.729 -0.115911 -0.077274 0.038637 + 27200 1334.798 293.69275 2740.9447 4321.3892 -39.567954 -373.98692 0.728 -0.115752 -0.077168 0.038584 + 27300 1294.2636 284.74637 -1613.6352 4321.3892 -64.18333 -388.41531 0.727 -0.115593 -0.077062 0.038531 + 27400 1307.2397 291.35153 -2801.7693 4321.3892 -79.186599 -410.93968 0.726 -0.115434 -0.076956 0.038478 + 27500 1385.9648 296.07087 1700.8008 4321.3892 -66.23954 -403.36639 0.725 -0.115275 -0.07685 0.038425 + 27600 1487.8829 302.35922 92.308839 4321.3892 -28.814634 -373.10184 0.724 -0.115116 -0.076744 0.038372 + 27700 1534.6253 311.78126 824.32852 4321.3892 -29.900051 -384.91584 0.723 -0.114957 -0.076638 0.038319 + 27800 1464.2956 313.82787 1050.1162 4321.3892 -44.438164 -401.78437 0.722 -0.114798 -0.076532 0.038266 + 27900 1508.456 309.38859 4140.299 4321.3892 -55.029286 -407.32062 0.721 -0.114639 -0.076426 0.038213 + 28000 1430.6249 295.09738 -790.42573 4321.3892 -51.365239 -387.3836 0.72 -0.11448 -0.07632 0.03816 + 28100 1371.3222 306.6308 7616.3571 4321.3892 -46.265553 -395.41668 0.719 -0.114321 -0.076214 0.038107 + 28200 1334.7038 302.8113 -2708.2421 4321.3892 -48.329691 -393.13166 0.718 -0.114162 -0.076108 0.038054 + 28300 1291.1724 295.36563 -297.25687 4321.3892 -48.639957 -384.96378 0.717 -0.114003 -0.076002 0.038001 + 28400 1297.3452 303.6831 1952.3715 4321.3892 -50.605678 -396.40034 0.716 -0.113844 -0.075896 0.037948 + 28500 1258.3261 296.57541 3068.4538 4321.3892 -52.238087 -389.93944 0.715 -0.113685 -0.07579 0.037895 + 28600 1279.5702 291.49088 -653.07362 4321.3892 -51.903738 -383.8155 0.714 -0.113526 -0.075684 0.037842 + 28700 1270.405 308.30108 4199.4232 4321.3892 -41.702576 -392.7556 0.713 -0.113367 -0.075578 0.037789 + 28800 1455.209 317.13134 1274.7964 4321.3892 -22.935115 -384.04288 0.712 -0.113208 -0.075472 0.037736 + 28900 1462.565 300.71664 594.13522 4321.3892 -20.289494 -362.70634 0.711 -0.113049 -0.075366 0.037683 + 29000 1440.8332 279.18392 -2375.3739 4321.3892 -56.302013 -374.2002 0.71 -0.11289 -0.07526 0.03763 + 29100 1518.2109 296.28788 -2373.717 4321.3892 -67.978889 -405.35284 0.709 -0.112731 -0.075154 0.037577 + 29200 1524.1872 311.72881 4381.3624 4321.3892 -59.248333 -414.2044 0.708 -0.112572 -0.075048 0.037524 + 29300 1516.7328 305.58182 258.26273 4321.3892 -36.326255 -384.28294 0.707 -0.112413 -0.074942 0.037471 + 29400 1382.9097 322.27487 811.92535 4321.3892 -3.3838752 -370.34842 0.706 -0.112254 -0.074836 0.037418 + 29500 1418.6401 305.07915 -2307.9186 4321.3892 -13.157852 -360.54216 0.705 -0.112095 -0.07473 0.037365 + 29600 1535.5521 299.03692 5177.3805 4321.3892 -31.284368 -371.78857 0.704 -0.111936 -0.074624 0.037312 + 29700 1554.0133 304.93084 511.47368 4321.3892 -39.903694 -387.11912 0.703 -0.111777 -0.074518 0.037259 + 29800 1599.2432 292.1094 1605.4566 4321.3892 -52.011249 -384.62729 0.702 -0.111618 -0.074412 0.037206 + 29900 1568.559 274.21711 -184.88682 4321.3892 -73.624417 -385.86706 0.701 -0.111459 -0.074306 0.037153 + 30000 1510.9643 299.62725 -5460.6129 4321.3892 -73.380504 -414.55689 0.7 -0.1113 -0.0742 0.0371 + 30100 1433.2969 296.14084 4469.9558 4321.3892 -38.680129 -375.88665 0.699 -0.111141 -0.074094 0.037047 + 30200 1458.0778 296.32376 2499.9633 4321.3892 -22.710054 -360.12487 0.698 -0.110982 -0.073988 0.036994 + 30300 1271.8361 318.64203 23.053661 4321.3892 -28.67395 -391.50189 0.697 -0.110823 -0.073882 0.036941 + 30400 1175.7443 302.48202 -896.57596 4321.3892 -46.752931 -391.17996 0.696 -0.110664 -0.073776 0.036888 + 30500 1123.7241 277.69182 2321.7586 4321.3892 -82.901596 -399.10078 0.695 -0.110505 -0.07367 0.036835 + 30600 1081.3683 291.51921 2475.6951 4321.3892 -73.166332 -405.11034 0.694 -0.110346 -0.073564 0.036782 + 30700 1109.4674 300.10586 2300.2643 4321.3892 -51.61842 -393.33979 0.693 -0.110187 -0.073458 0.036729 + 30800 1118.124 309.77486 -1662.1034 4321.3892 -33.044949 -385.77612 0.692 -0.110028 -0.073352 0.036676 + 30900 1081.2615 302.68417 -820.19779 4321.3892 -29.246976 -373.90419 0.691 -0.109869 -0.073246 0.036623 + 31000 1084.2284 315.18571 -2651.1029 4321.3892 -46.427381 -405.31972 0.69 -0.10971 -0.07314 0.03657 + 31100 1257.9272 276.74282 2559.4703 4321.3892 -86.876107 -401.9947 0.689 -0.109551 -0.073034 0.036517 + 31200 1324.3069 282.72034 2113.888 4321.3892 -85.242974 -407.16798 0.688 -0.109392 -0.072928 0.036464 + 31300 1464.7799 308.22837 -146.22006 4321.3892 -59.105779 -410.076 0.687 -0.109233 -0.072822 0.036411 + 31400 1644.4309 311.15855 -1893.7217 4321.3892 -43.624577 -397.9313 0.686 -0.109074 -0.072716 0.036358 + 31500 1535.1833 296.99432 -2524.3084 4321.3892 -48.595982 -386.77434 0.685 -0.108915 -0.07261 0.036305 + 31600 1651.6326 275.79249 708.28445 4321.3892 -69.497556 -383.53403 0.684 -0.108756 -0.072504 0.036252 + 31700 1442.7669 282.66929 -935.43524 4321.3892 -84.505423 -406.3723 0.683 -0.108597 -0.072398 0.036199 + 31800 1450.4155 302.85465 3706.6324 4321.3892 -57.920511 -402.77184 0.682 -0.108438 -0.072292 0.036146 + 31900 1450.1459 305.81702 3439.4875 4321.3892 -31.383285 -379.60778 0.681 -0.108279 -0.072186 0.036093 + 32000 1436.2452 315.89275 1649.3115 4321.3892 -26.766052 -386.46347 0.68 -0.10812 -0.07208 0.03604 + 32100 1434.5962 296.79509 1289.4011 4321.3892 -41.192051 -379.14354 0.679 -0.107961 -0.071974 0.035987 + 32200 1447.284 281.36822 1.9901924 4321.3892 -67.687285 -388.07268 0.678 -0.107802 -0.071868 0.035934 + 32300 1392.5737 274.79788 -1677.4095 4321.3892 -73.063916 -385.96787 0.677 -0.107643 -0.071762 0.035881 + 32400 1322.6851 302.8516 3824.5147 4321.3892 -30.686699 -375.53456 0.676 -0.107484 -0.071656 0.035828 + 32500 1330.7695 305.99827 1103.8044 4321.3892 -24.616927 -373.0478 0.675 -0.107325 -0.07155 0.035775 + 32600 1267.1933 293.9869 4383.661 4321.3892 -42.324774 -377.07867 0.674 -0.107166 -0.071444 0.035722 + 32700 1403.1036 293.13509 -1106.2756 4321.3892 -60.962637 -394.74661 0.673 -0.107007 -0.071338 0.035669 + 32800 1298.2732 289.72942 -73.97468 4321.3892 -66.543487 -396.44952 0.672 -0.106848 -0.071232 0.035616 + 32900 1275.4394 295.91508 3799.7627 4321.3892 -46.798127 -383.74759 0.671 -0.106689 -0.071126 0.035563 + 33000 1336.732 326.27249 -5267.896 4321.3892 -19.008985 -390.52549 0.67 -0.10653 -0.07102 0.03551 + 33100 1462.9898 322.08752 248.38764 4321.3892 -23.752081 -390.5033 0.669 -0.106371 -0.070914 0.035457 + 33200 1451.4684 302.91989 354.93608 4321.3892 -50.931724 -395.85735 0.668 -0.106212 -0.070808 0.035404 + 33300 1387.8514 297.20989 5589.6021 4321.3892 -63.907032 -402.33085 0.667 -0.106053 -0.070702 0.035351 + 33400 1424.3944 288.94653 -1926.488 4321.3892 -51.932383 -380.94697 0.666 -0.105894 -0.070596 0.035298 + 33500 1407.517 287.97152 496.10706 4321.3892 -37.525312 -365.42968 0.665 -0.105735 -0.07049 0.035245 + 33600 1314.7249 305.1325 -2984.3316 4321.3892 -39.949034 -387.39408 0.664 -0.105576 -0.070384 0.035192 + 33700 1289.445 283.73138 4057.1362 4321.3892 -46.29121 -369.36746 0.663 -0.105417 -0.070278 0.035139 + 33800 1240.1385 309.18599 -585.3975 4321.3892 -30.773682 -382.83432 0.662 -0.105258 -0.070172 0.035086 + 33900 1304.6734 311.23188 -28.225178 4321.3892 -9.1509874 -363.54122 0.661 -0.105099 -0.070066 0.035033 + 34000 1370.6078 318.54843 82.65965 4321.3892 -8.8048808 -371.52624 0.66 -0.10494 -0.06996 0.03498 + 34100 1431.296 294.76137 1829.4891 4321.3892 -45.830319 -381.46608 0.659 -0.104781 -0.069854 0.034927 + 34200 1382.959 300.06359 -36.558283 4321.3892 -54.537041 -396.21028 0.658 -0.104622 -0.069748 0.034874 + 34300 1338.0708 286.20326 1600.4373 4321.3892 -53.601204 -379.49211 0.657 -0.104463 -0.069642 0.034821 + 34400 1327.0072 297.2517 -2618.2976 4321.3892 -25.815634 -364.28706 0.656 -0.104304 -0.069536 0.034768 + 34500 1343.4255 310.40908 931.1379 4321.3892 -4.6312592 -358.08459 0.655 -0.104145 -0.06943 0.034715 + 34600 1466.2176 307.27334 3063.362 4321.3892 -24.705045 -374.58781 0.654 -0.103986 -0.069324 0.034662 + 34700 1410.7159 307.95168 2770.39 4321.3892 -40.594144 -391.24931 0.653 -0.103827 -0.069218 0.034609 + 34800 1421.4676 307.08721 2777.3788 4321.3892 -46.564088 -396.23491 0.652 -0.103668 -0.069112 0.034556 + 34900 1331.9042 292.11065 -3257.2458 4321.3892 -53.168103 -385.78558 0.651 -0.103509 -0.069006 0.034503 + 35000 1305.8831 282.50756 3533.4189 4321.3892 -76.137534 -397.82026 0.65 -0.10335 -0.0689 0.03445 + 35100 1359.0262 274.43235 815.92178 4321.3892 -87.380698 -399.86843 0.649 -0.103191 -0.068794 0.034397 + 35200 1342.3183 293.92769 212.86773 4321.3892 -58.573599 -393.26007 0.648 -0.103032 -0.068688 0.034344 + 35300 1456.3986 318.27809 2699.2097 4321.3892 -38.778321 -401.19186 0.647 -0.102873 -0.068582 0.034291 + 35400 1459.8495 292.4782 437.6607 4321.3892 -48.435783 -381.47177 0.646 -0.102714 -0.068476 0.034238 + 35500 1345.0772 284.77259 3500.9302 4321.3892 -57.156342 -381.41819 0.645 -0.102555 -0.06837 0.034185 + 35600 1347.8249 295.98286 -2185.0307 4321.3892 -48.268819 -385.29545 0.644 -0.102396 -0.068264 0.034132 + 35700 1298.7306 321.13184 -447.27462 4321.3892 -20.770093 -386.4331 0.643 -0.102237 -0.068158 0.034079 + 35800 1287.2757 308.24086 -912.80082 4321.3892 -27.576388 -378.56083 0.642 -0.102078 -0.068052 0.034026 + 35900 1295.3661 280.97611 2772.4689 4321.3892 -58.771735 -378.71064 0.641 -0.101919 -0.067946 0.033973 + 36000 1290.0865 289.01741 -2382.5207 4321.3892 -63.061635 -392.15692 0.64 -0.10176 -0.06784 0.03392 + 36100 1268.5726 308.41415 1773.9206 4321.3892 -48.525365 -399.70713 0.639 -0.101601 -0.067734 0.033867 + 36200 1260.4874 304.72037 2453.2217 4321.3892 -36.390236 -383.36601 0.638 -0.101442 -0.067628 0.033814 + 36300 1288.834 285.79803 2915.0765 4321.3892 -32.676813 -358.1063 0.637 -0.101283 -0.067522 0.033761 + 36400 1249.9441 314.39747 734.79496 4321.3892 -29.713479 -387.70827 0.636 -0.101124 -0.067416 0.033708 + 36500 1248.1682 290.85894 -2695.8598 4321.3892 -53.021312 -384.2135 0.635 -0.100965 -0.06731 0.033655 + 36600 1222.6062 268.87634 2125.6375 4321.3892 -85.188029 -391.3493 0.634 -0.100806 -0.067204 0.033602 + 36700 1203.6881 290.279 1836.4696 4321.3892 -70.713162 -401.24498 0.633 -0.100647 -0.067098 0.033549 + 36800 1257.6184 303.32568 -1550.8491 4321.3892 -43.320374 -388.70805 0.632 -0.100488 -0.066992 0.033496 + 36900 1228.8469 309.75117 -4542.8393 4321.3892 -34.226165 -386.93036 0.631 -0.100329 -0.066886 0.033443 + 37000 1206.5895 318.15136 8616.2657 4321.3892 -43.467821 -405.73705 0.63 -0.10017 -0.06678 0.03339 + 37100 1217.9125 290.94217 -102.58813 4321.3892 -70.221263 -401.50822 0.629 -0.100011 -0.066674 0.033337 + 37200 1238.5737 303.92424 -1423.5177 4321.3892 -73.788505 -419.85775 0.628 -0.099852 -0.066568 0.033284 + 37300 1240.3737 293.48754 -1227.5642 4321.3892 -67.787063 -401.97235 0.627 -0.099693 -0.066462 0.033231 + 37400 1461.5593 304.48735 -1716.9283 4321.3892 -57.091373 -403.80181 0.626 -0.099534 -0.066356 0.033178 + 37500 1551.139 306.95581 -1089.8056 4321.3892 -55.998686 -405.51988 0.625 -0.099375 -0.06625 0.033125 + 37600 1492.3716 306.07047 5340.3839 4321.3892 -49.622301 -398.13539 0.624 -0.099216 -0.066144 0.033072 + 37700 1446.5335 289.0157 2327.9423 4321.3892 -59.431555 -388.5249 0.623 -0.099057 -0.066038 0.033019 + 37800 1455.7649 275.1542 1582.1408 4321.3892 -70.163908 -383.47358 0.622 -0.098898 -0.065932 0.032966 + 37900 1364.5022 280.87671 -2589.5608 4321.3892 -70.032652 -389.85837 0.621 -0.098739 -0.065826 0.032913 + 38000 1415.2167 308.7834 -4169.7717 4321.3892 -38.840309 -390.44253 0.62 -0.09858 -0.06572 0.03286 + 38100 1418.9155 313.27023 5170.417 4321.3892 -33.685783 -390.39702 0.619 -0.098421 -0.065614 0.032807 + 38200 1397.937 300.80122 -393.18816 4321.3892 -52.319897 -394.83305 0.618 -0.098262 -0.065508 0.032754 + 38300 1443.8421 273.52503 -3230.9154 4321.3892 -88.125809 -399.5804 0.617 -0.098103 -0.065402 0.032701 + 38400 1437.9548 281.74019 -2078.4452 4321.3892 -90.641305 -411.45025 0.616 -0.097944 -0.065296 0.032648 + 38500 1403.006 291.71216 1014.791 4321.3892 -54.130659 -386.29438 0.615 -0.097785 -0.06519 0.032595 + 38600 1294.8311 304.51431 -2847.1344 4321.3892 -47.601764 -394.34291 0.614 -0.097626 -0.065084 0.032542 + 38700 1314.849 299.64192 -5368.7846 4321.3892 -50.707977 -391.90107 0.613 -0.097467 -0.064978 0.032489 + 38800 1307.782 298.42816 771.93008 4321.3892 -61.202375 -401.0134 0.612 -0.097308 -0.064872 0.032436 + 38900 1352.3228 291.55177 2553.5097 4321.3892 -72.72977 -404.71086 0.611 -0.097149 -0.064766 0.032383 + 39000 1300.919 313.38431 3955.9073 4321.3892 -65.451984 -422.29312 0.61 -0.09699 -0.06466 0.03233 + 39100 1302.3658 312.45585 1711.5521 4321.3892 -39.317377 -395.10131 0.609 -0.096831 -0.064554 0.032277 + 39200 1306.3383 312.38477 -1449.4289 4321.3892 -34.653909 -390.3569 0.608 -0.096672 -0.064448 0.032224 + 39300 1298.9948 293.40597 -2836.7531 4321.3892 -71.580179 -405.67259 0.607 -0.096513 -0.064342 0.032171 + 39400 1401.8783 309.16956 513.57345 4321.3892 -82.948166 -434.99009 0.606 -0.096354 -0.064236 0.032118 + 39500 1435.922 296.05887 2424.9908 4321.3892 -76.844095 -413.95729 0.605 -0.096195 -0.06413 0.032065 + 39600 1318.486 301.19916 1457.0589 4321.3892 -55.683694 -398.64997 0.604 -0.096036 -0.064024 0.032012 + 39700 1320.7532 300.15413 -53.47307 4321.3892 -19.968056 -361.74439 0.603 -0.095877 -0.063918 0.031959 + 39800 1323.8759 313.95687 -416.68615 4321.3892 -2.0217671 -359.51486 0.602 -0.095718 -0.063812 0.031906 + 39900 1416.5587 304.52303 -1523.8964 4321.3892 -7.9252159 -354.67629 0.601 -0.095559 -0.063706 0.031853 + 40000 1365.2396 304.57435 1275.835 4321.3892 -26.825294 -373.63479 0.6 -0.0954 -0.0636 0.0318 + 40100 1390.9117 307.41094 -2362.1464 4321.3892 -49.479793 -399.51924 0.599 -0.095241 -0.063494 0.031747 + 40200 1488.3729 291.15852 510.51633 4321.3892 -71.18817 -402.72148 0.598 -0.095082 -0.063388 0.031694 + 40300 1551.5563 290.75915 925.94507 4321.3892 -62.224742 -393.3033 0.597 -0.094923 -0.063282 0.031641 + 40400 1580.2723 314.42438 -1775.2882 4321.3892 -49.801596 -407.82702 0.596 -0.094764 -0.063176 0.031588 + 40500 1626.2589 311.63924 90.314115 4321.3892 -70.16888 -425.02295 0.595 -0.094605 -0.06307 0.031535 + 40600 1584.9955 270.47235 1518.0102 4321.3892 -91.116102 -399.0947 0.594 -0.094446 -0.062964 0.031482 + 40700 1575.2405 297.78499 -1691.9901 4321.3892 -68.555549 -407.63422 0.593 -0.094287 -0.062858 0.031429 + 40800 1520.0236 303.90401 1447.0998 4321.3892 -47.693781 -393.73999 0.592 -0.094128 -0.062752 0.031376 + 40900 1543.5468 296.38485 870.36415 4321.3892 -39.96056 -377.44493 0.591 -0.093969 -0.062646 0.031323 + 41000 1472.4483 300.92504 1232.7828 4321.3892 -36.932052 -379.5862 0.59 -0.09381 -0.06254 0.03127 + 41100 1458.8335 307.49203 -3689.5463 4321.3892 -42.998331 -393.13011 0.589 -0.093651 -0.062434 0.031217 + 41200 1452.4132 291.02988 1422.2966 4321.3892 -60.999808 -392.38663 0.588 -0.093492 -0.062328 0.031164 + 41300 1522.7328 296.48792 -326.59323 4321.3892 -61.636779 -399.23851 0.587 -0.093333 -0.062222 0.031111 + 41400 1536.5055 308.33193 2749.7146 4321.3892 -33.3708 -384.45895 0.586 -0.093174 -0.062116 0.031058 + 41500 1462.4138 298.86938 -1399.9568 4321.3892 -19.273137 -359.58656 0.585 -0.093015 -0.06201 0.031005 + 41600 1441.7603 287.17392 281.18612 4321.3892 -28.389888 -355.38606 0.584 -0.092856 -0.061904 0.030952 + 41700 1464.4847 279.26611 -2345.4281 4321.3892 -65.697846 -383.68963 0.583 -0.092697 -0.061798 0.030899 + 41800 1490.5377 293.14116 -1188.9371 4321.3892 -73.947306 -407.73818 0.582 -0.092538 -0.061692 0.030846 + 41900 1504.9642 272.10943 -2272.6273 4321.3892 -57.712739 -367.55543 0.581 -0.092379 -0.061586 0.030793 + 42000 1489.5082 301.00925 -924.72127 4321.3892 -40.000735 -382.75076 0.58 -0.09222 -0.06148 0.03074 + 42100 1537.3206 291.22713 -26.948296 4321.3892 -30.576313 -362.18775 0.579 -0.092061 -0.061374 0.030687 + 42200 1572.228 305.13945 2034.458 4321.3892 -29.376596 -376.82957 0.578 -0.091902 -0.061268 0.030634 + 42300 1546.1413 302.42616 523.51717 4321.3892 -34.255716 -378.61914 0.577 -0.091743 -0.061162 0.030581 + 42400 1507.6177 307.96934 -804.61291 4321.3892 -58.72427 -409.39955 0.576 -0.091584 -0.061056 0.030528 + 42500 1457.5437 283.82752 2783.0879 4321.3892 -74.943386 -398.1291 0.575 -0.091425 -0.06095 0.030475 + 42600 1316.0107 295.2907 678.6576 4321.3892 -63.49075 -399.72925 0.574 -0.091266 -0.060844 0.030422 + 42700 1314.0104 316.05692 4602.3768 4321.3892 -31.176502 -391.06086 0.573 -0.091107 -0.060738 0.030369 + 42800 1391.75 306.02424 -1903.4121 4321.3892 -34.476527 -382.93697 0.572 -0.090948 -0.060632 0.030316 + 42900 1469.1372 288.12841 -847.037 4321.3892 -46.176641 -374.25966 0.571 -0.090789 -0.060526 0.030263 + 43000 1539.9885 296.18669 -429.87397 4321.3892 -61.856471 -399.1152 0.57 -0.09063 -0.06042 0.03021 + 43100 1475.3732 301.19505 -163.48815 4321.3892 -57.256083 -400.21768 0.569 -0.090471 -0.060314 0.030157 + 43200 1470.5485 312.59235 2090.8474 4321.3892 -16.005651 -371.94501 0.568 -0.090312 -0.060208 0.030104 + 43300 1501.1273 306.62729 1244.2693 4321.3892 -15.994652 -365.14177 0.567 -0.090153 -0.060102 0.030051 + 43400 1495.4023 317.61817 3080.198 4321.3892 -42.313993 -403.9761 0.566 -0.089994 -0.059996 0.029998 + 43500 1399.8912 282.47464 2232.9874 4321.3892 -61.192974 -382.83821 0.565 -0.089835 -0.05989 0.029945 + 43600 1384.1983 289.25453 -2125.1686 4321.3892 -59.466332 -388.83163 0.564 -0.089676 -0.059784 0.029892 + 43700 1439.8422 286.66462 2134.5668 4321.3892 -51.345824 -377.76206 0.563 -0.089517 -0.059678 0.029839 + 43800 1450.6314 305.63891 -5352.7239 4321.3892 -38.778083 -386.79976 0.562 -0.089358 -0.059572 0.029786 + 43900 1489.778 289.9485 2336.8494 4321.3892 -40.267367 -370.42286 0.561 -0.089199 -0.059466 0.029733 + 44000 1547.771 294.95854 -219.42772 4321.3892 -48.083707 -383.94398 0.56 -0.08904 -0.05936 0.02968 + 44100 1529.3702 304.10834 708.78092 4321.3892 -57.205803 -403.48468 0.559 -0.088881 -0.059254 0.029627 + 44200 1606.0472 292.8546 -1318.0548 4321.3892 -62.389551 -395.85414 0.558 -0.088722 -0.059148 0.029574 + 44300 1452.4274 326.10348 -412.85249 4321.3892 -20.848879 -392.17294 0.557 -0.088563 -0.059042 0.029521 + 44400 1353.4422 318.94383 3423.3413 4321.3892 -12.187511 -375.3591 0.556 -0.088404 -0.058936 0.029468 + 44500 1325.6097 286.40913 -934.16842 4321.3892 -39.921002 -366.04632 0.555 -0.088245 -0.05883 0.029415 + 44600 1407.6841 298.30026 1445.0806 4321.3892 -46.054601 -385.71999 0.554 -0.088086 -0.058724 0.029362 + 44700 1404.0499 298.95503 1753.94 4321.3892 -38.443652 -378.85461 0.553 -0.087927 -0.058618 0.029309 + 44800 1394.4863 310.71126 3910.0487 4321.3892 -17.879269 -371.67669 0.552 -0.087768 -0.058512 0.029256 + 44900 1345.2523 341.40145 -3699.2656 4321.3892 -4.1542347 -392.89763 0.551 -0.087609 -0.058406 0.029203 + 45000 1329.6769 282.37339 -2422.3118 4321.3892 -36.514785 -358.04474 0.55 -0.08745 -0.0583 0.02915 + 45100 1348.8138 300.37616 -1707.3905 4321.3892 -56.983558 -399.01271 0.549 -0.087291 -0.058194 0.029097 + 45200 1356.6558 284.73771 982.64971 4321.3892 -64.977973 -389.2001 0.548 -0.087132 -0.058088 0.029044 + 45300 1350.2786 291.94188 4496.0099 4321.3892 -58.550138 -390.97543 0.547 -0.086973 -0.057982 0.028991 + 45400 1277.7186 332.60405 137.57061 4321.3892 -20.346937 -399.07301 0.546 -0.086814 -0.057876 0.028938 + 45500 1355.6798 302.64275 2594.1083 4321.3892 -20.032342 -364.64239 0.545 -0.086655 -0.05777 0.028885 + 45600 1405.0772 305.62593 -913.84758 4321.3892 -33.945677 -381.95258 0.544 -0.086496 -0.057664 0.028832 + 45700 1376.3439 289.65462 -1808.7219 4321.3892 -42.754543 -372.5754 0.543 -0.086337 -0.057558 0.028779 + 45800 1274.1117 307.04603 -3202.6499 4321.3892 -43.738385 -393.36232 0.542 -0.086178 -0.057452 0.028726 + 45900 1282.5029 288.76213 -2814.9115 4321.3892 -42.855631 -371.66025 0.541 -0.086019 -0.057346 0.028673 + 46000 1296.9677 310.96482 873.49857 4321.3892 -40.640784 -394.72692 0.54 -0.08586 -0.05724 0.02862 + 46100 1245.6811 295.19712 2241.1623 4321.3892 -45.344215 -381.47616 0.539 -0.085701 -0.057134 0.028567 + 46200 1248.8037 317.01461 631.15348 4321.3892 -33.622089 -394.59694 0.538 -0.085542 -0.057028 0.028514 + 46300 1256.8479 327.94666 -3507.6689 4321.3892 -3.4270184 -376.84986 0.537 -0.085383 -0.056922 0.028461 + 46400 1208.4947 302.26529 -513.28174 4321.3892 -5.2832124 -349.46346 0.536 -0.085224 -0.056816 0.028408 + 46500 1191.7738 294.68298 1897.3999 4321.3892 -47.88882 -383.43532 0.535 -0.085065 -0.05671 0.028355 + 46600 1139.5486 282.33859 4760.1574 4321.3892 -59.558334 -381.04865 0.534 -0.084906 -0.056604 0.028302 + 46700 1219.2082 298.86418 -1698.214 4321.3892 -58.317852 -398.62537 0.533 -0.084747 -0.056498 0.028249 + 46800 1166.43 305.33255 3453.6861 4321.3892 -54.420686 -402.09353 0.532 -0.084588 -0.056392 0.028196 + 46900 1257.5866 307.80606 -1283.719 4321.3892 -44.060842 -394.55019 0.531 -0.084429 -0.056286 0.028143 + 47000 1338.0146 312.40361 -4832.6306 4321.3892 -26.144146 -381.86859 0.53 -0.08427 -0.05618 0.02809 + 47100 1393.0878 300.13081 -988.07409 4321.3892 -32.10073 -373.85051 0.529 -0.084111 -0.056074 0.028037 + 47200 1355.0793 282.85234 -3497.9681 4321.3892 -67.376361 -389.45168 0.528 -0.083952 -0.055968 0.027984 + 47300 1277.7564 286.74976 -1572.8196 4321.3892 -68.734346 -395.24753 0.527 -0.083793 -0.055862 0.027931 + 47400 1212.9573 302.78725 3708.0599 4321.3892 -54.562631 -399.33722 0.526 -0.083634 -0.055756 0.027878 + 47500 1143.6545 304.68415 7.2210624 4321.3892 -40.439064 -387.37359 0.525 -0.083475 -0.05565 0.027825 + 47600 1056.0748 316.24796 -1834.3081 4321.3892 -14.343662 -374.44555 0.524 -0.083316 -0.055544 0.027772 + 47700 1005.8817 304.82739 5430.4066 4321.3892 -0.2404699 -347.3381 0.523 -0.083157 -0.055438 0.027719 + 47800 1010.1191 309.53696 -4056.1769 4321.3892 -33.745321 -386.20559 0.522 -0.082998 -0.055332 0.027666 + 47900 998.89719 286.60229 -847.28536 4321.3892 -55.336479 -381.68175 0.521 -0.082839 -0.055226 0.027613 + 48000 988.35363 304.10153 -731.71033 4321.3892 -58.766971 -405.03809 0.52 -0.08268 -0.05512 0.02756 + 48100 1026.0946 296.74192 972.4579 4321.3892 -53.38939 -391.28035 0.519 -0.082521 -0.055014 0.027507 + 48200 1062.5241 302.58756 3914.8497 4321.3892 -19.270384 -363.81759 0.518 -0.082362 -0.054908 0.027454 + 48300 1119.0122 328.35028 1680.1172 4321.3892 -13.01739 -386.89982 0.517 -0.082203 -0.054802 0.027401 + 48400 1167.1975 297.41335 -1774.2786 4321.3892 -38.047608 -376.7031 0.516 -0.082044 -0.054696 0.027348 + 48500 1212.565 286.38885 -197.1028 4321.3892 -43.207609 -369.30984 0.515 -0.081885 -0.05459 0.027295 + 48600 1344.2619 293.72785 2715.5049 4321.3892 -39.697061 -374.15599 0.514 -0.081726 -0.054484 0.027242 + 48700 1442.108 298.35755 -4447.8745 4321.3892 -29.957377 -369.688 0.513 -0.081567 -0.054378 0.027189 + 48800 1416.3442 323.8559 -2253.1902 4321.3892 -11.03612 -379.80093 0.512 -0.081408 -0.054272 0.027136 + 48900 1381.9887 306.31689 316.45629 4321.3892 -13.852066 -362.64575 0.511 -0.081249 -0.054166 0.027083 + 49000 1281.478 285.97156 2086.6563 4321.3892 -44.447641 -370.07472 0.51 -0.08109 -0.05406 0.02703 + 49100 1217.4382 303.65269 -2782.4948 4321.3892 -61.526066 -407.28611 0.509 -0.080931 -0.053954 0.026977 + 49200 1169.8386 285.18287 -812.97183 4321.3892 -65.876321 -390.60534 0.508 -0.080772 -0.053848 0.026924 + 49300 1172.9374 280.03595 2731.4381 4321.3892 -42.353353 -361.22173 0.507 -0.080613 -0.053742 0.026871 + 49400 1217.6525 316.24028 -3075.5669 4321.3892 -6.7518297 -366.84497 0.506 -0.080454 -0.053636 0.026818 + 49500 1189.5347 311.5571 -4698.6036 4321.3892 -22.204856 -376.9654 0.505 -0.080295 -0.05353 0.026765 + 49600 1248.9112 301.47025 -972.39919 4321.3892 -51.094194 -394.36916 0.504 -0.080136 -0.053424 0.026712 + 49700 1246.2237 279.64531 -92.941511 4321.3892 -63.544936 -381.96851 0.503 -0.079977 -0.053318 0.026659 + 49800 1279.9735 291.76697 403.2215 4321.3892 -49.050187 -381.27632 0.502 -0.079818 -0.053212 0.026606 + 49900 1299.3922 297.75434 3237.1132 4321.3892 -30.946679 -369.99045 0.501 -0.079659 -0.053106 0.026553 + 50000 1250.4372 313.30168 -5366.5437 4321.3892 -21.297598 -378.04465 0.5 -0.0795 -0.053 0.0265 + 50100 1222.4991 297.89422 363.82409 4321.3892 -21.509512 -360.71256 0.499 -0.079341 -0.052894 0.026447 + 50200 1256.6053 313.12394 -867.35918 4321.3892 -27.621185 -384.16584 0.498 -0.079182 -0.052788 0.026394 + 50300 1249.7246 299.62721 -698.63877 4321.3892 -45.101772 -386.27812 0.497 -0.079023 -0.052682 0.026341 + 50400 1299.2712 293.02173 -2706.7426 4321.3892 -53.57158 -387.22647 0.496 -0.078864 -0.052576 0.026288 + 50500 1291.599 300.79887 -2461.2273 4321.3892 -49.882979 -392.39346 0.495 -0.078705 -0.05247 0.026235 + 50600 1270.1877 308.6236 -710.49562 4321.3892 -42.032294 -393.45256 0.494 -0.078546 -0.052364 0.026182 + 50700 1299.5238 311.26558 -3110.901 4321.3892 -50.107085 -404.53569 0.493 -0.078387 -0.052258 0.026129 + 50800 1333.8756 283.35894 -144.06066 4321.3892 -70.701603 -393.35376 0.492 -0.078228 -0.052152 0.026076 + 50900 1306.6522 287.1069 -2389.756 4321.3892 -65.189002 -392.10886 0.491 -0.078069 -0.052046 0.026023 + 51000 1358.0063 322.79867 -1469.7462 4321.3892 -28.710554 -396.27153 0.49 -0.07791 -0.05194 0.02597 + 51100 1329.3825 303.87828 1071.1302 4321.3892 -31.755169 -377.77208 0.489 -0.077751 -0.051834 0.025917 + 51200 1131.7175 302.60233 348.21877 4321.3892 -48.440632 -393.00466 0.488 -0.077592 -0.051728 0.025864 + 51300 1053.5358 305.95894 -2878.5662 4321.3892 -60.458575 -408.84467 0.487 -0.077433 -0.051622 0.025811 + 51400 1127.9715 289.14187 -26.525174 4321.3892 -55.683343 -384.92036 0.486 -0.077274 -0.051516 0.025758 + 51500 1108.3966 303.27638 2740.9694 4321.3892 -7.2967835 -352.62833 0.485 -0.077115 -0.05141 0.025705 + 51600 1116.8044 314.74326 -4271.2916 4321.3892 3.165766 -355.22276 0.484 -0.076956 -0.051304 0.025652 + 51700 1062.5451 302.40618 -5792.8609 4321.3892 -17.340525 -361.6812 0.483 -0.076797 -0.051198 0.025599 + 51800 1036.4548 306.05133 -3746.8501 4321.3892 -39.242135 -387.73343 0.482 -0.076638 -0.051092 0.025546 + 51900 1006.3257 293.97918 -1300.8545 4321.3892 -53.443674 -388.18878 0.481 -0.076479 -0.050986 0.025493 + 52000 961.74092 299.77274 -478.62367 4321.3892 -52.411494 -393.75355 0.48 -0.07632 -0.05088 0.02544 + 52100 976.8671 311.00208 551.46574 4321.3892 -22.41077 -376.53933 0.479 -0.076161 -0.050774 0.025387 + 52200 1048.0021 317.99782 -5505.5137 4321.3892 -2.467647 -364.56205 0.478 -0.076002 -0.050668 0.025334 + 52300 1044.2053 293.7584 2100.8371 4321.3892 -30.81021 -365.30392 0.477 -0.075843 -0.050562 0.025281 + 52400 1159.0882 305.09705 -1214.3691 4321.3892 -51.100561 -398.50525 0.476 -0.075684 -0.050456 0.025228 + 52500 1306.1164 307.39233 -2811.7252 4321.3892 -56.418601 -406.43685 0.475 -0.075525 -0.05035 0.025175 + 52600 1357.3262 281.83697 -937.73463 4321.3892 -59.417403 -380.33655 0.474 -0.075366 -0.050244 0.025122 + 52700 1436.6584 262.92292 -4366.9499 4321.3892 -66.303388 -365.68568 0.473 -0.075207 -0.050138 0.025069 + 52800 1451.1601 294.89131 1798.2288 4321.3892 -61.935798 -397.71952 0.472 -0.075048 -0.050032 0.025016 + 52900 1408.5888 297.28524 583.42943 4321.3892 -43.882057 -382.39168 0.471 -0.074889 -0.049926 0.024963 + 53000 1393.6318 299.09914 2091.0761 4321.3892 -37.599303 -378.17435 0.47 -0.07473 -0.04982 0.02491 + 53100 1301.4401 298.3591 874.50137 4321.3892 -36.267669 -376.00006 0.469 -0.074571 -0.049714 0.024857 + 53200 1194.2299 304.62451 443.09349 4321.3892 -41.406171 -388.27279 0.468 -0.074412 -0.049608 0.024804 + 53300 1078.5137 289.10101 -1694.3644 4321.3892 -53.462733 -382.65322 0.467 -0.074253 -0.049502 0.024751 + 53400 975.86977 286.54722 -3539.0069 4321.3892 -71.271015 -397.55358 0.466 -0.074094 -0.049396 0.024698 + 53500 959.49349 303.20206 -1291.2465 4321.3892 -73.336426 -418.58335 0.465 -0.073935 -0.04929 0.024645 + 53600 920.7777 290.37014 -2655.2311 4321.3892 -38.807134 -369.44274 0.464 -0.073776 -0.049184 0.024592 + 53700 976.82157 293.41989 -1399.6079 4321.3892 -19.936491 -354.04476 0.463 -0.073617 -0.049078 0.024539 + 53800 1030.7161 302.54199 -1025.0449 4321.3892 -19.704238 -364.19955 0.462 -0.073458 -0.048972 0.024486 + 53900 1136.5003 304.06411 1396.2856 4321.3892 -32.567052 -378.79556 0.461 -0.073299 -0.048866 0.024433 + 54000 1164.3246 284.16561 -1104.8147 4321.3892 -70.201716 -393.77241 0.46 -0.07314 -0.04876 0.02438 + 54100 1037.2476 290.11003 -1231.7897 4321.3892 -76.349823 -406.68925 0.459 -0.072981 -0.048654 0.024327 + 54200 971.58984 285.40123 2236.7873 4321.3892 -58.341316 -383.31897 0.458 -0.072822 -0.048548 0.024274 + 54300 989.23769 303.25169 -1015.2054 4321.3892 -48.461113 -393.76455 0.457 -0.072663 -0.048442 0.024221 + 54400 992.82588 292.11178 -29.747045 4321.3892 -47.710554 -380.32931 0.456 -0.072504 -0.048336 0.024168 + 54500 1063.9186 301.45558 595.2101 4321.3892 -42.907818 -386.16607 0.455 -0.072345 -0.04823 0.024115 + 54600 1089.3042 295.46265 -230.1276 4321.3892 -37.464118 -373.8984 0.454 -0.072186 -0.048124 0.024062 + 54700 1049.7681 300.0955 -18.367792 4321.3892 -37.480871 -379.19044 0.453 -0.072027 -0.048018 0.024009 + 54800 1093.5808 313.40331 -1241.4018 4321.3892 -33.638112 -390.50089 0.452 -0.071868 -0.047912 0.023956 + 54900 1171.8903 293.09105 -213.51078 4321.3892 -23.466578 -357.20039 0.451 -0.071709 -0.047806 0.023903 + 55000 1258.9074 315.96584 -2313.2154 4321.3892 -6.8515661 -366.63221 0.45 -0.07155 -0.0477 0.02385 + 55100 1166.6046 327.76955 -2629.9227 4321.3892 2.1438683 -371.0773 0.449 -0.071391 -0.047594 0.023797 + 55200 1243.1732 312.73293 2973.9064 4321.3892 -33.381814 -389.48124 0.448 -0.071232 -0.047488 0.023744 + 55300 1281.8515 287.70856 4225.2657 4321.3892 -52.888086 -380.49303 0.447 -0.071073 -0.047382 0.023691 + 55400 1286.1122 288.26606 2404.9151 4321.3892 -49.187083 -377.42683 0.446 -0.070914 -0.047276 0.023638 + 55500 1311.6211 301.71346 2217.534 4321.3892 -22.761237 -366.31314 0.445 -0.070755 -0.04717 0.023585 + 55600 1315.9703 316.38914 2939.1667 4321.3892 -11.300806 -371.56346 0.444 -0.070596 -0.047064 0.023532 + 55700 1373.6131 311.36962 2413.2261 4321.3892 -22.316496 -376.86357 0.443 -0.070437 -0.046958 0.023479 + 55800 1372.8802 292.8036 -1174.9872 4321.3892 -33.051895 -366.4584 0.442 -0.070278 -0.046852 0.023426 + 55900 1429.5633 291.06415 -3287.2382 4321.3892 -34.579139 -366.00499 0.441 -0.070119 -0.046746 0.023373 + 56000 1533.7753 290.31222 1227.434 4321.3892 -24.607964 -355.17761 0.44 -0.06996 -0.04664 0.02332 + 56100 1462.8897 310.5112 1645.9946 4321.3892 9.107986 -344.46163 0.439 -0.069801 -0.046534 0.023267 + 56200 1386.0847 333.78892 -45.48547 4321.3892 18.064951 -362.01029 0.438 -0.069642 -0.046428 0.023214 + 56300 1267.4321 286.27138 315.25205 4321.3892 -33.687568 -359.65604 0.437 -0.069483 -0.046322 0.023161 + 56400 1174.0457 301.97618 -5505.7516 4321.3892 -40.605386 -384.45643 0.436 -0.069324 -0.046216 0.023108 + 56500 1215.1103 298.66854 156.87361 4321.3892 -41.183298 -381.26804 0.435 -0.069165 -0.04611 0.023055 + 56600 1202.0416 288.1277 -801.36587 4321.3892 -30.594053 -358.67626 0.434 -0.069006 -0.046004 0.023002 + 56700 1180.2928 321.74006 3107.0494 4321.3892 -20.240886 -386.59646 0.433 -0.068847 -0.045898 0.022949 + 56800 1168.2743 322.9639 -59.806772 4321.3892 -18.261563 -386.01069 0.432 -0.068688 -0.045792 0.022896 + 56900 1159.4937 322.3539 1256.1844 4321.3892 -36.188797 -403.24334 0.431 -0.068529 -0.045686 0.022843 + 57000 1228.6951 297.61961 1812.3157 4321.3892 -64.184307 -403.07466 0.43 -0.06837 -0.04558 0.02279 + 57100 1203.0735 279.10586 995.36336 4321.3892 -68.686262 -386.49557 0.429 -0.068211 -0.045474 0.022737 + 57200 1238.9818 282.50373 -1393.7233 4321.3892 -48.472935 -370.1513 0.428 -0.068052 -0.045368 0.022684 + 57300 1264.1224 311.34512 922.11223 4321.3892 -16.574847 -371.09402 0.427 -0.067893 -0.045262 0.022631 + 57400 1354.7339 314.71385 -3324.0067 4321.3892 -25.384992 -383.74004 0.426 -0.067734 -0.045156 0.022578 + 57500 1342.123 308.00176 -6451.4559 4321.3892 -48.885913 -399.59811 0.425 -0.067575 -0.04505 0.022525 + 57600 1377.7331 296.16099 1792.0652 4321.3892 -63.371577 -400.60105 0.424 -0.067416 -0.044944 0.022472 + 57700 1337.6742 285.27516 -230.31536 4321.3892 -53.529597 -378.3637 0.423 -0.067257 -0.044838 0.022419 + 57800 1253.2986 298.75507 1656.4358 4321.3892 -18.305705 -358.48898 0.422 -0.067098 -0.044732 0.022366 + 57900 1363.8913 304.02425 517.08144 4321.3892 -12.005002 -358.18812 0.421 -0.066939 -0.044626 0.022313 + 58000 1343.902 306.10452 -576.15301 4321.3892 -13.661248 -362.21311 0.42 -0.06678 -0.04452 0.02226 + 58100 1356.9679 290.95889 1579.9655 4321.3892 -28.943896 -360.2499 0.419 -0.066621 -0.044414 0.022207 + 58200 1331.166 281.14147 1499.0197 4321.3892 -56.025293 -376.15249 0.418 -0.066462 -0.044308 0.022154 + 58300 1344.5479 290.14369 -3706.6253 4321.3892 -60.432008 -390.80976 0.417 -0.066303 -0.044202 0.022101 + 58400 1299.2342 303.49285 -3147.7247 4321.3892 -43.42251 -389.00054 0.416 -0.066144 -0.044096 0.022048 + 58500 1339.0077 301.63037 3582.7238 4321.3892 -34.519612 -377.9769 0.415 -0.065985 -0.04399 0.021995 + 58600 1250.6207 310.76023 1442.2171 4321.3892 -32.764392 -386.61757 0.414 -0.065826 -0.043884 0.021942 + 58700 1352.9697 324.47857 321.08163 4321.3892 -36.295491 -405.76932 0.413 -0.065667 -0.043778 0.021889 + 58800 1320.3383 298.11425 892.48367 4321.3892 -61.085735 -400.53932 0.412 -0.065508 -0.043672 0.021836 + 58900 1212.8093 285.8841 -4312.7241 4321.3892 -77.686801 -403.21428 0.411 -0.065349 -0.043566 0.021783 + 59000 1208.6524 281.10058 -1579.3451 4321.3892 -62.300094 -382.38074 0.41 -0.06519 -0.04346 0.02173 + 59100 1233.7387 311.04415 799.64937 4321.3892 -45.918749 -400.09521 0.409 -0.065031 -0.043354 0.021677 + 59200 1197.9142 302.19086 -542.97355 4321.3892 -47.741089 -391.83659 0.408 -0.064872 -0.043248 0.021624 + 59300 1030.0448 312.71323 3170.5168 4321.3892 -49.427435 -405.50443 0.407 -0.064713 -0.043142 0.021571 + 59400 1094.0101 288.51443 -135.30127 4321.3892 -66.527983 -395.05055 0.406 -0.064554 -0.043036 0.021518 + 59500 1140.5323 290.07266 -136.97122 4321.3892 -78.896083 -409.19296 0.405 -0.064395 -0.04293 0.021465 + 59600 1151.8046 298.66285 -1362.6887 4321.3892 -70.445126 -410.52339 0.404 -0.064236 -0.042824 0.021412 + 59700 1169.1076 302.26559 -2532.3752 4321.3892 -37.29226 -381.47285 0.403 -0.064077 -0.042718 0.021359 + 59800 1225.9556 299.94443 2046.6484 4321.3892 -26.879028 -368.41659 0.402 -0.063918 -0.042612 0.021306 + 59900 1203.7598 308.43157 -1718.7106 4321.3892 -29.490568 -380.69217 0.401 -0.063759 -0.042506 0.021253 + 60000 1339.7778 290.59665 5174.5919 4321.3892 -63.25666 -394.15019 0.4 -0.0636 -0.0424 0.0212 + 60100 1283.0518 301.006 1072.1125 4321.3892 -76.746632 -419.49296 0.399 -0.063441 -0.042294 0.021147 + 60200 1266.5788 296.75054 3073.0908 4321.3892 -53.431298 -391.33207 0.398 -0.063282 -0.042188 0.021094 + 60300 1236.2954 301.3409 2231.5956 4321.3892 -35.158252 -378.28592 0.397 -0.063123 -0.042082 0.021041 + 60400 1240.1428 298.50171 -2606.4943 4321.3892 -23.187386 -363.08216 0.396 -0.062964 -0.041976 0.020988 + 60500 1287.4695 298.98638 -4083.109 4321.3892 -19.351805 -359.79845 0.395 -0.062805 -0.04187 0.020935 + 60600 1256.0799 309.03794 1689.4142 4321.3892 -18.136379 -370.02844 0.394 -0.062646 -0.041764 0.020882 + 60700 1473.4736 291.31528 -4399.5982 4321.3892 -46.285818 -377.99763 0.393 -0.062487 -0.041658 0.020829 + 60800 1469.5993 298.09086 -2114.5744 4321.3892 -64.728256 -404.15521 0.392 -0.062328 -0.041552 0.020776 + 60900 1351.8647 301.82531 1195.9996 4321.3892 -60.54867 -404.22792 0.391 -0.062169 -0.041446 0.020723 + 61000 1454.3885 326.14951 3230.5616 4321.3892 -29.264127 -400.64061 0.39 -0.06201 -0.04134 0.02067 + 61100 1413.7299 309.83625 1071.8759 4321.3892 -11.491654 -364.29273 0.389 -0.061851 -0.041234 0.020617 + 61200 1511.3269 304.03823 -3614.7636 4321.3892 -22.0964 -368.29544 0.388 -0.061692 -0.041128 0.020564 + 61300 1505.6042 286.81143 2304.6895 4321.3892 -32.03402 -358.61743 0.387 -0.061533 -0.041022 0.020511 + 61400 1437.6293 296.36687 439.05049 4321.3892 -31.30087 -368.76476 0.386 -0.061374 -0.040916 0.020458 + 61500 1476.4714 307.37412 -774.59957 4321.3892 -30.968356 -380.96588 0.385 -0.061215 -0.04081 0.020405 + 61600 1408.3734 302.08828 -3991.1109 4321.3892 -38.471612 -382.4503 0.384 -0.061056 -0.040704 0.020352 + 61700 1330.1859 290.32821 -146.36699 4321.3892 -53.518431 -384.1063 0.383 -0.060897 -0.040598 0.020299 + 61800 1339.6471 295.62675 2477.6716 4321.3892 -66.939615 -403.56076 0.382 -0.060738 -0.040492 0.020246 + 61900 1217.6828 312.21405 -750.60541 4321.3892 -64.480611 -419.98921 0.381 -0.060579 -0.040386 0.020193 + 62000 1130.7924 307.03705 3799.9385 4321.3892 -31.850693 -381.4644 0.38 -0.06042 -0.04028 0.02014 + 62100 1041.1524 328.20676 -985.34613 4321.3892 -23.464869 -397.18387 0.379 -0.060261 -0.040174 0.020087 + 62200 1005.0515 293.19207 -4354.0646 4321.3892 -50.010544 -383.8594 0.378 -0.060102 -0.040068 0.020034 + 62300 967.82595 290.45302 -1737.2372 4321.3892 -55.010015 -385.74 0.377 -0.059943 -0.039962 0.019981 + 62400 919.83548 308.17944 -5219.4122 4321.3892 -55.897546 -406.81205 0.376 -0.059784 -0.039856 0.019928 + 62500 951.69223 296.62641 866.66483 4321.3892 -48.347298 -386.10672 0.375 -0.059625 -0.03975 0.019875 + 62600 1016.6086 321.30644 -1899.0223 4321.3892 -28.815916 -394.67774 0.374 -0.059466 -0.039644 0.019822 + 62700 993.59351 321.99269 2077.3824 4321.3892 -26.948954 -393.59219 0.373 -0.059307 -0.039538 0.019769 + 62800 985.59549 290.97037 1.4073628 4321.3892 -50.859647 -382.17872 0.372 -0.059148 -0.039432 0.019716 + 62900 986.24975 292.19861 934.748 4321.3892 -74.569072 -407.2867 0.371 -0.058989 -0.039326 0.019663 + 63000 987.01579 276.65806 -2749.3119 4321.3892 -74.814027 -389.8361 0.37 -0.05883 -0.03922 0.01961 + 63100 1005.3032 310.06478 4702.1263 4321.3892 -52.483074 -405.54436 0.369 -0.058671 -0.039114 0.019557 + 63200 987.1861 307.68141 2988.1799 4321.3892 -46.558649 -396.90607 0.368 -0.058512 -0.039008 0.019504 + 63300 994.75393 308.01069 -578.77914 4321.3892 -44.582813 -395.30518 0.367 -0.058353 -0.038902 0.019451 + 63400 996.16877 298.88035 1524.9191 4321.3892 -38.913971 -379.2399 0.366 -0.058194 -0.038796 0.019398 + 63500 1042.0782 292.91131 -5971.8817 4321.3892 -41.66094 -375.1901 0.365 -0.058035 -0.03869 0.019345 + 63600 1068.8065 306.53129 1976.6532 4321.3892 -41.913961 -390.95178 0.364 -0.057876 -0.038584 0.019292 + 63700 1044.9852 284.76418 2643.7779 4321.3892 -39.143076 -363.39535 0.363 -0.057717 -0.038478 0.019239 + 63800 1062.3969 298.75507 -999.27365 4321.3892 -27.592504 -367.77578 0.362 -0.057558 -0.038372 0.019186 + 63900 1138.9378 306.26797 -1413.4629 4321.3892 -9.3266769 -358.06465 0.361 -0.057399 -0.038266 0.019133 + 64000 1272.4945 303.78125 -335.35405 4321.3892 -4.3329417 -350.23937 0.36 -0.05724 -0.03816 0.01908 + 64100 1312.2702 294.15493 3034.6205 4321.3892 -37.694767 -372.63999 0.359 -0.057081 -0.038054 0.019027 + 64200 1346.6679 307.72819 475.55162 4321.3892 -57.723648 -408.12433 0.358 -0.056922 -0.037948 0.018974 + 64300 1314.551 290.12066 94.479663 4321.3892 -50.744391 -381.09592 0.357 -0.056763 -0.037842 0.018921 + 64400 1427.8314 311.02065 495.21527 4321.3892 -28.799889 -382.9496 0.356 -0.056604 -0.037736 0.018868 + 64500 1509.8776 302.24828 -4630.5057 4321.3892 -7.6322884 -351.79317 0.355 -0.056445 -0.03763 0.018815 + 64600 1499.974 321.9148 -2187.762 4321.3892 -7.6294882 -374.18403 0.354 -0.056286 -0.037524 0.018762 + 64700 1325.7415 320.12492 -2393.8425 4321.3892 -22.184668 -386.70113 0.353 -0.056127 -0.037418 0.018709 + 64800 1270.9779 284.27719 1149.2395 4321.3892 -44.872694 -368.57044 0.352 -0.055968 -0.037312 0.018656 + 64900 1361.9604 303.11849 -96.173687 4321.3892 -49.807926 -394.95969 0.351 -0.055809 -0.037206 0.018603 + 65000 1351.7059 317.13352 3621.778 4321.3892 -37.987561 -399.09781 0.35 -0.05565 -0.0371 0.01855 + 65100 1207.153 308.42341 1285.612 4321.3892 -6.8280691 -358.02038 0.349 -0.055491 -0.036994 0.018497 + 65200 1103.705 327.67908 -1180.2547 4321.3892 10.467809 -362.65034 0.348 -0.055332 -0.036888 0.018444 + 65300 1117.9855 283.3309 -5897.7557 4321.3892 -16.347315 -338.96755 0.347 -0.055173 -0.036782 0.018391 + 65400 1072.0561 297.06415 -3527.5453 4321.3892 -30.100726 -368.35859 0.346 -0.055014 -0.036676 0.018338 + 65500 1091.1828 289.19574 -263.91647 4321.3892 -36.726619 -366.02497 0.345 -0.054855 -0.03657 0.018285 + 65600 1056.4773 277.59113 17.826477 4321.3892 -45.444837 -361.52938 0.344 -0.054696 -0.036464 0.018232 + 65700 1115.3443 295.31791 -325.41511 4321.3892 -45.376366 -381.64584 0.343 -0.054537 -0.036358 0.018179 + 65800 1102.5791 321.60566 -2693.295 4321.3892 -20.885923 -387.08846 0.342 -0.054378 -0.036252 0.018126 + 65900 1130.3094 312.08818 1898.3697 4321.3892 -9.3230928 -364.68837 0.341 -0.054219 -0.036146 0.018073 + 66000 1172.9861 296.70849 -1219.5567 4321.3892 -29.047043 -366.89993 0.34 -0.05406 -0.03604 0.01802 + 66100 1235.307 275.35421 -2216.7691 4321.3892 -59.969798 -373.50722 0.339 -0.053901 -0.035934 0.017967 + 66200 1220.9078 280.3656 -2351.0601 4321.3892 -56.667746 -375.91149 0.338 -0.053742 -0.035828 0.017914 + 66300 1221.7806 294.51732 -237.93786 4321.3892 -38.485349 -373.84322 0.337 -0.053583 -0.035722 0.017861 + 66400 1200.05 302.11643 -4952.776 4321.3892 -25.358943 -369.36968 0.336 -0.053424 -0.035616 0.017808 + 66500 1227.2101 298.99218 2712.3452 4321.3892 -29.65904 -370.1123 0.335 -0.053265 -0.03551 0.017755 + 66600 1110.8849 301.20021 -1043.8099 4321.3892 -31.942166 -374.90964 0.334 -0.053106 -0.035404 0.017702 + 66700 1068.631 292.78878 -2889.2863 4321.3892 -42.627291 -376.01692 0.333 -0.052947 -0.035298 0.017649 + 66800 1049.0076 296.92779 1599.3389 4321.3892 -69.991488 -408.09409 0.332 -0.052788 -0.035192 0.017596 + 66900 1006.4394 291.08935 -2025.7368 4321.3892 -80.016068 -411.47061 0.331 -0.052629 -0.035086 0.017543 + 67000 933.71361 291.51597 -868.29184 4321.3892 -52.619086 -384.55941 0.33 -0.05247 -0.03498 0.01749 + 67100 1000.5391 296.09921 -971.3371 4321.3892 -27.959885 -365.119 0.329 -0.052311 -0.034874 0.017437 + 67200 959.41972 305.39301 -3331.8394 4321.3892 -20.377927 -368.11961 0.328 -0.052152 -0.034768 0.017384 + 67300 997.11165 308.79236 -1666.5021 4321.3892 -23.447852 -375.06027 0.327 -0.051993 -0.034662 0.017331 + 67400 1037.7486 288.90783 -2654.1538 4321.3892 -59.15486 -388.12538 0.326 -0.051834 -0.034556 0.017278 + 67500 1145.6959 292.91423 848.08306 4321.3892 -65.461721 -398.9942 0.325 -0.051675 -0.03445 0.017225 + 67600 1151.0835 300.89088 -697.10917 4321.3892 -55.618792 -398.23404 0.324 -0.051516 -0.034344 0.017172 + 67700 1206.6204 302.03496 191.78527 4321.3892 -53.170774 -397.08875 0.323 -0.051357 -0.034238 0.017119 + 67800 1250.8289 295.73462 -1082.9189 4321.3892 -46.30854 -383.05251 0.322 -0.051198 -0.034132 0.017066 + 67900 1352.1469 310.33009 -445.87595 4321.3892 -34.347802 -387.71119 0.321 -0.051039 -0.034026 0.017013 + 68000 1381.7609 316.27373 2347.8519 4321.3892 -35.405925 -395.53716 0.32 -0.05088 -0.03392 0.01696 + 68100 1409.5061 299.59842 1879.3193 4321.3892 -55.171086 -396.31465 0.319 -0.050721 -0.033814 0.016907 + 68200 1463.8801 287.18607 -1648.6939 4321.3892 -70.439895 -397.4499 0.318 -0.050562 -0.033708 0.016854 + 68300 1510.7021 302.46588 -204.86032 4321.3892 -71.941199 -416.34986 0.317 -0.050403 -0.033602 0.016801 + 68400 1516.7614 310.8348 -2887.9555 4321.3892 -39.832406 -393.77049 0.316 -0.050244 -0.033496 0.016748 + 68500 1576.2085 306.94666 1623.4611 4321.3892 -21.39458 -370.90537 0.315 -0.050085 -0.03339 0.016695 + 68600 1543.1116 311.15402 -2393.6751 4321.3892 -36.003281 -390.30486 0.314 -0.049926 -0.033284 0.016642 + 68700 1493.9099 302.07351 1304.4017 4321.3892 -60.851097 -404.81297 0.313 -0.049767 -0.033178 0.016589 + 68800 1486.6602 310.17555 2097.0392 4321.3892 -65.380752 -418.56817 0.312 -0.049608 -0.033072 0.016536 + 68900 1441.925 292.88451 5623.1811 4321.3892 -57.875297 -391.37393 0.311 -0.049449 -0.032966 0.016483 + 69000 1439.2227 312.23729 1894.2636 4321.3892 -44.357668 -399.89272 0.31 -0.04929 -0.03286 0.01643 + 69100 1500.8841 294.38941 -4367.628 4321.3892 -46.824353 -382.03658 0.309 -0.049131 -0.032754 0.016377 + 69200 1498.3127 270.89942 -345.10967 4321.3892 -81.614725 -390.07962 0.308 -0.048972 -0.032648 0.016324 + 69300 1441.8206 269.87071 -1462.4696 4321.3892 -89.402164 -396.6957 0.307 -0.048813 -0.032542 0.016271 + 69400 1285.3472 301.87632 -1571.9996 4321.3892 -63.142569 -406.8799 0.306 -0.048654 -0.032436 0.016218 + 69500 1272.3045 294.83136 1544.4043 4321.3892 -47.557344 -383.2728 0.305 -0.048495 -0.03233 0.016165 + 69600 1178.5881 309.0537 -1923.9922 4321.3892 -41.98845 -393.89845 0.304 -0.048336 -0.032224 0.016112 + 69700 1241.3437 291.7546 -1370.2813 4321.3892 -45.335699 -377.54775 0.303 -0.048177 -0.032118 0.016059 + 69800 1263.2181 295.75641 -3052.8262 4321.3892 -60.446519 -397.2153 0.302 -0.048018 -0.032012 0.016006 + 69900 1258.607 268.71892 4143.7634 4321.3892 -76.880663 -382.86268 0.301 -0.047859 -0.031906 0.015953 + 70000 1410.8732 296.48862 -3956.9512 4321.3892 -57.027265 -394.6298 0.3 -0.0477 -0.0318 0.0159 + 70100 1488.4151 295.96618 1425.6729 4321.3892 -27.739662 -364.74731 0.299 -0.047541 -0.031694 0.015847 + 70200 1647.6924 292.29923 2227.3415 4321.3892 -29.02516 -361.85736 0.298 -0.047382 -0.031588 0.015794 + 70300 1624.1748 305.77145 -1136.1434 4321.3892 -35.330855 -383.50346 0.297 -0.047223 -0.031482 0.015741 + 70400 1542.9265 304.46558 3578.5597 4321.3892 -45.863597 -392.54925 0.296 -0.047064 -0.031376 0.015688 + 70500 1498.2656 281.94941 -3427.8485 4321.3892 -73.341443 -394.38862 0.295 -0.046905 -0.03127 0.015635 + 70600 1515.2725 282.52393 853.88912 4321.3892 -77.869347 -399.57071 0.294 -0.046746 -0.031164 0.015582 + 70700 1586.1705 298.71664 -1204.9247 4321.3892 -45.904617 -386.04413 0.293 -0.046587 -0.031058 0.015529 + 70800 1514.8218 316.1466 1475.6179 4321.3892 -32.624056 -392.61053 0.292 -0.046428 -0.030952 0.015476 + 70900 1477.7097 308.50249 1384.3425 4321.3892 -29.957766 -381.24013 0.291 -0.046269 -0.030846 0.015423 + 71000 1449.0568 294.92703 1642.7682 4321.3892 -46.013937 -381.83833 0.29 -0.04611 -0.03074 0.01537 + 71100 1493.6782 285.02046 -2167.4471 4321.3892 -75.892348 -400.43643 0.289 -0.045951 -0.030634 0.015317 + 71200 1544.1097 281.81433 -1217.0994 4321.3892 -85.822154 -406.71552 0.288 -0.045792 -0.030528 0.015264 + 71300 1469.7208 286.5228 -1539.78 4321.3892 -41.892594 -368.14735 0.287 -0.045633 -0.030422 0.015211 + 71400 1449.0855 321.61648 -2821.8343 4321.3892 -20.858102 -387.07296 0.286 -0.045474 -0.030316 0.015158 + 71500 1443.9666 299.67901 870.35935 4321.3892 -22.276837 -363.51216 0.285 -0.045315 -0.03021 0.015105 + 71600 1603.1264 304.98141 -1015.4745 4321.3892 -35.736247 -383.00926 0.284 -0.045156 -0.030104 0.015052 + 71700 1537.898 283.01011 -1297.8055 4321.3892 -40.661699 -362.91666 0.283 -0.044997 -0.029998 0.014999 + 71800 1576.5932 287.64494 979.97727 4321.3892 -38.500366 -366.03287 0.282 -0.044838 -0.029892 0.014946 + 71900 1573.5724 321.58522 162.3226 4321.3892 -11.438465 -377.61772 0.281 -0.044679 -0.029786 0.014893 + 72000 1542.4963 321.47604 1342.1483 4321.3892 1.2852737 -364.76967 0.28 -0.04452 -0.02968 0.01484 + 72100 1546.417 321.54386 3549.0109 4321.3892 -30.268448 -396.40061 0.279 -0.044361 -0.029574 0.014787 + 72200 1619.1789 282.87694 -953.91106 4321.3892 -48.565885 -370.66921 0.278 -0.044202 -0.029468 0.014734 + 72300 1547.0743 292.03166 -2872.5111 4321.3892 -42.941711 -375.46924 0.277 -0.044043 -0.029362 0.014681 + 72400 1521.6066 295.43 -3683.3134 4321.3892 -41.598728 -377.99584 0.276 -0.043884 -0.029256 0.014628 + 72500 1458.9527 299.95101 975.47477 4321.3892 -65.59785 -407.1429 0.275 -0.043725 -0.02915 0.014575 + 72600 1370.0501 286.66416 424.17432 4321.3892 -85.627498 -412.04322 0.274 -0.043566 -0.029044 0.014522 + 72700 1431.744 303.16582 714.70899 4321.3892 -61.83441 -407.04006 0.273 -0.043407 -0.028938 0.014469 + 72800 1375.3155 322.76311 329.69981 4321.3892 -41.86712 -409.38761 0.272 -0.043248 -0.028832 0.014416 + 72900 1192.3719 296.98785 6083.297 4321.3892 -44.126405 -382.2974 0.271 -0.043089 -0.028726 0.014363 + 73000 1097.7242 294.0648 -1766.0181 4321.3892 -51.869743 -386.71235 0.27 -0.04293 -0.02862 0.01431 + 73100 1076.688 296.68955 -1472.1064 4321.3892 -60.45223 -398.28355 0.269 -0.042771 -0.028514 0.014257 + 73200 1093.8799 310.19016 -2587.2684 4321.3892 -53.737775 -406.94183 0.268 -0.042612 -0.028408 0.014204 + 73300 1115.362 312.39904 592.03933 4321.3892 -27.062516 -382.78176 0.267 -0.042453 -0.028302 0.014151 + 73400 1113.7177 297.08897 3291.3976 4321.3892 -25.709994 -363.99612 0.266 -0.042294 -0.028196 0.014098 + 73500 1113.2105 294.62582 -3259.6857 4321.3892 -49.445516 -384.92693 0.265 -0.042135 -0.02809 0.014045 + 73600 1179.918 272.47315 3069.2226 4321.3892 -74.441257 -384.6981 0.264 -0.041976 -0.027984 0.013992 + 73700 1256.3957 298.29539 2617.7644 4321.3892 -69.195573 -408.85542 0.263 -0.041817 -0.027878 0.013939 + 73800 1268.3719 295.03664 2607.2444 4321.3892 -44.831698 -380.7809 0.262 -0.041658 -0.027772 0.013886 + 73900 1463.6979 305.48994 -3625.3868 4321.3892 -40.92813 -388.78018 0.261 -0.041499 -0.027666 0.013833 + 74000 1465.1193 291.28264 694.64704 4321.3892 -38.157024 -369.83167 0.26 -0.04134 -0.02756 0.01378 + 74100 1438.2529 296.94609 -731.80093 4321.3892 -45.52034 -383.64377 0.259 -0.041181 -0.027454 0.013727 + 74200 1516.0104 289.1068 675.96434 4321.3892 -61.598049 -390.79513 0.258 -0.041022 -0.027348 0.013674 + 74300 1587.1253 277.45284 1637.2241 4321.3892 -78.649351 -394.57642 0.257 -0.040863 -0.027242 0.013621 + 74400 1753.5361 291.40801 -3090.4182 4321.3892 -67.755875 -399.57327 0.256 -0.040704 -0.027136 0.013568 + 74500 1677.3722 299.28686 -3313.9786 4321.3892 -30.950068 -371.73887 0.255 -0.040545 -0.02703 0.013515 + 74600 1434.1064 302.44799 -18.380358 4321.3892 -25.175239 -369.56352 0.254 -0.040386 -0.026924 0.013462 + 74700 1342.371 297.85134 3771.5147 4321.3892 -33.006212 -372.16043 0.253 -0.040227 -0.026818 0.013409 + 74800 1178.0811 292.49458 3304.0509 4321.3892 -59.979905 -393.03454 0.252 -0.040068 -0.026712 0.013356 + 74900 1151.9332 286.17072 2980.6397 4321.3892 -76.124824 -401.97868 0.251 -0.039909 -0.026606 0.013303 + 75000 1065.945 292.09232 295.41005 4321.3892 -85.069873 -417.66647 0.25 -0.03975 -0.0265 0.01325 + 75100 1107.4713 284.28788 -2018.5999 4321.3892 -68.485866 -392.19579 0.249 -0.039591 -0.026394 0.013197 + 75200 1149.9675 306.53166 -2535.3153 4321.3892 -35.049613 -384.08785 0.248 -0.039432 -0.026288 0.013144 + 75300 1223.1391 296.17638 -365.77175 4321.3892 -19.56728 -356.81427 0.247 -0.039273 -0.026182 0.013091 + 75400 1229.8157 313.04566 15.836397 4321.3892 -22.673741 -379.12927 0.246 -0.039114 -0.026076 0.013038 + 75500 1378.2162 289.14986 732.83787 4321.3892 -50.618223 -379.86433 0.245 -0.038955 -0.02597 0.012985 + 75600 1546.6441 282.64988 -369.02769 4321.3892 -65.458345 -387.30312 0.244 -0.038796 -0.025864 0.012932 + 75700 1595.9789 297.09886 97.783003 4321.3892 -51.223044 -389.52044 0.243 -0.038637 -0.025758 0.012879 + 75800 1473.0955 313.69905 1254.6965 4321.3892 -4.4949341 -361.69446 0.242 -0.038478 -0.025652 0.012826 + 75900 1406.5425 319.65001 -2634.7423 4321.3892 -1.4417459 -365.41745 0.241 -0.038319 -0.025546 0.012773 + 76000 1233.2098 292.68683 -6206.3357 4321.3892 -19.182302 -352.45585 0.24 -0.03816 -0.02544 0.01272 + 76100 1235.824 292.54243 1408.022 4321.3892 -31.656051 -364.76518 0.239 -0.038001 -0.025334 0.012667 + 76200 1254.3835 291.55594 1303.0381 4321.3892 -45.457237 -377.44308 0.238 -0.037842 -0.025228 0.012614 + 76300 1218.6554 312.57231 3146.9596 4321.3892 -35.14061 -391.05715 0.237 -0.037683 -0.025122 0.012561 + 76400 1262.9973 307.49295 1169.1755 4321.3892 -1.6615175 -351.79434 0.236 -0.037524 -0.025016 0.012508 + 76500 1329.3691 305.22345 -1550.3909 4321.3892 -6.1477563 -353.69638 0.235 -0.037365 -0.02491 0.012455 + 76600 1442.8477 288.94065 2353.5909 4321.3892 -28.021742 -357.02962 0.234 -0.037206 -0.024804 0.012402 + 76700 1383.4872 277.31061 -627.84895 4321.3892 -39.947239 -355.71236 0.233 -0.037047 -0.024698 0.012349 + 76800 1358.7224 308.65216 3610.739 4321.3892 -19.894917 -371.3477 0.232 -0.036888 -0.024592 0.012296 + 76900 1157.235 328.57162 -2543.7663 4321.3892 20.509834 -353.62462 0.231 -0.036729 -0.024486 0.012243 + 77000 1071.8099 311.71845 -438.57014 4321.3892 -9.8617544 -364.80603 0.23 -0.03657 -0.02438 0.01219 + 77100 1083.9681 294.79174 3619.1427 4321.3892 -37.407732 -373.07808 0.229 -0.036411 -0.024274 0.012137 + 77200 1120.8816 299.05605 -3701.5343 4321.3892 -49.201955 -389.72794 0.228 -0.036252 -0.024168 0.012084 + 77300 1126.4406 280.40556 1886.9032 4321.3892 -59.967853 -379.2571 0.227 -0.036093 -0.024062 0.012031 + 77400 1157.2003 278.05908 -3071.5018 4321.3892 -59.980944 -376.59832 0.226 -0.035934 -0.023956 0.011978 + 77500 1255.5051 298.62758 4646.0579 4321.3892 -19.275305 -359.31341 0.225 -0.035775 -0.02385 0.011925 + 77600 1222.8547 317.47826 -909.33495 4321.3892 -9.6769131 -371.17971 0.224 -0.035616 -0.023744 0.011872 + 77700 1189.3826 303.6746 -1329.6459 4321.3892 -22.834184 -368.61917 0.223 -0.035457 -0.023638 0.011819 + 77800 1268.2606 297.80569 1895.5125 4321.3892 -45.705099 -384.80733 0.222 -0.035298 -0.023532 0.011766 + 77900 1399.7798 282.86783 -1780.6558 4321.3892 -54.197027 -376.28998 0.221 -0.035139 -0.023426 0.011713 + 78000 1533.4754 316.1688 6048.6481 4321.3892 -19.033456 -379.04521 0.22 -0.03498 -0.02332 0.01166 + 78100 1586.7205 327.72863 -1861.5675 4321.3892 -6.0317701 -379.20634 0.219 -0.034821 -0.023214 0.011607 + 78200 1660.5687 317.41389 1565.6924 4321.3892 -33.708357 -395.13785 0.218 -0.034662 -0.023108 0.011554 + 78300 1465.9171 288.3383 -2174.3094 4321.3892 -54.747338 -383.06935 0.217 -0.034503 -0.023002 0.011501 + 78400 1493.0227 289.59551 -3186.0506 4321.3892 -45.05081 -374.80436 0.216 -0.034344 -0.022896 0.011448 + 78500 1246.8585 324.91904 3468.4138 4321.3892 -27.702019 -397.6774 0.215 -0.034185 -0.02279 0.011395 + 78600 1049.0412 321.59024 -1450.249 4321.3892 -29.611667 -395.79664 0.214 -0.034026 -0.022684 0.011342 + 78700 1054.8263 303.80137 1640.1282 4321.3892 -74.214364 -420.1437 0.213 -0.033867 -0.022578 0.011289 + 78800 1022.3183 265.79541 959.40155 4321.3892 -79.62816 -382.28127 0.212 -0.033708 -0.022472 0.011236 + 78900 1014.2998 288.59556 -2675.1901 4321.3892 -56.51364 -385.12859 0.211 -0.033549 -0.022366 0.011183 + 79000 920.78868 283.67264 300.13449 4321.3892 -39.391387 -362.40076 0.21 -0.03339 -0.02226 0.01113 + 79100 909.09246 292.16901 -4130.8787 4321.3892 -30.549585 -363.2335 0.209 -0.033231 -0.022154 0.011077 + 79200 961.84005 308.03944 -207.53964 4321.3892 -15.889616 -366.64472 0.208 -0.033072 -0.022048 0.011024 + 79300 1095.2669 324.41484 -2054.4102 4321.3892 11.177762 -358.22351 0.207 -0.032913 -0.021942 0.010971 + 79400 1208.1187 327.28794 3420.3663 4321.3892 -1.6309289 -374.30371 0.206 -0.032754 -0.021836 0.010918 + 79500 1200.719 293.72582 572.91398 4321.3892 -37.35439 -371.81101 0.205 -0.032595 -0.02173 0.010865 + 79600 1372.7816 281.72767 -649.1602 4321.3892 -54.459048 -375.25374 0.204 -0.032436 -0.021624 0.010812 + 79700 1256.0094 274.07281 1489.0751 4321.3892 -62.53848 -374.61681 0.203 -0.032277 -0.021518 0.010759 + 79800 1181.8019 307.53163 -3364.599 4321.3892 -45.640224 -395.81709 0.202 -0.032118 -0.021412 0.010706 + 79900 1192.0064 309.17794 4906.0274 4321.3892 -12.846247 -364.89772 0.201 -0.031959 -0.021306 0.010653 + 80000 1174.1659 302.26995 1280.3928 4321.3892 -5.1589525 -349.3445 0.2 -0.0318 -0.0212 0.0106 + 80100 1203.8862 313.94787 -301.77535 4321.3892 -13.687319 -371.17016 0.199 -0.031641 -0.021094 0.010547 + 80200 1299.7813 307.14057 -2105.4577 4321.3892 -26.789437 -376.52102 0.198 -0.031482 -0.020988 0.010494 + 80300 1302.7846 291.82399 -1119.5507 4321.3892 -37.36617 -369.65722 0.197 -0.031323 -0.020882 0.010441 + 80400 1299.29 300.36528 -2252.1836 4321.3892 -52.128162 -394.14493 0.196 -0.031164 -0.020776 0.010388 + 80500 1280.6377 272.89763 -2299.1563 4321.3892 -67.429921 -378.17011 0.195 -0.031005 -0.02067 0.010335 + 80600 1215.2532 286.36855 696.19725 4321.3892 -67.944827 -394.02394 0.194 -0.030846 -0.020564 0.010282 + 80700 1127.4491 295.05295 -3930.2547 4321.3892 -47.199435 -383.16721 0.193 -0.030687 -0.020458 0.010229 + 80800 999.84018 302.80979 2163.2107 4321.3892 -39.093452 -383.89371 0.192 -0.030528 -0.020352 0.010176 + 80900 1009.1462 298.41366 2175.264 4321.3892 -59.635045 -399.42956 0.191 -0.030369 -0.020246 0.010123 + 81000 1024.7819 288.6831 498.89264 4321.3892 -75.570197 -404.28482 0.19 -0.03021 -0.02014 0.01007 + 81100 1075.7067 304.72563 874.37288 4321.3892 -67.537207 -414.51897 0.189 -0.030051 -0.020034 0.010017 + 81200 1230.1934 293.5222 -1104.4165 4321.3892 -29.503936 -363.7287 0.188 -0.029892 -0.019928 0.009964 + 81300 1238.5269 299.1119 -464.4527 4321.3892 -15.936818 -356.5264 0.187 -0.029733 -0.019822 0.009911 + 81400 1227.6667 305.35892 -4741.4921 4321.3892 -26.795679 -374.49854 0.186 -0.029574 -0.019716 0.009858 + 81500 1327.6112 291.98101 2389.2229 4321.3892 -48.389193 -380.85905 0.185 -0.029415 -0.01961 0.009805 + 81600 1304.4693 273.84925 -1534.1727 4321.3892 -76.092684 -387.91645 0.184 -0.029256 -0.019504 0.009752 + 81700 1249.4855 290.14149 -258.64481 4321.3892 -65.788573 -396.16382 0.183 -0.029097 -0.019398 0.009699 + 81800 1141.2544 297.00088 -520.73127 4321.3892 -32.268717 -370.45454 0.182 -0.028938 -0.019292 0.009646 + 81900 1053.5453 305.01995 1180.6357 4321.3892 -30.329782 -377.64667 0.181 -0.028779 -0.019186 0.009593 + 82000 1138.1993 308.36017 802.25273 4321.3892 -37.346807 -388.46711 0.18 -0.02862 -0.01908 0.00954 + 82100 1152.0662 286.33579 -59.921271 4321.3892 -54.613276 -380.65509 0.179 -0.028461 -0.018974 0.009487 + 82200 1144.8307 288.16278 -4116.2412 4321.3892 -67.679015 -395.80117 0.178 -0.028302 -0.018868 0.009434 + 82300 1184.1184 290.50969 194.8387 4321.3892 -53.980193 -384.7747 0.177 -0.028143 -0.018762 0.009381 + 82400 1209.9016 309.5781 1006.0036 4321.3892 -17.92937 -370.43649 0.176 -0.027984 -0.018656 0.009328 + 82500 1296.3849 333.47263 3388.248 4321.3892 -17.636551 -397.35164 0.175 -0.027825 -0.01855 0.009275 + 82600 1322.1709 315.39545 3616.3083 4321.3892 -41.698965 -400.83012 0.174 -0.027666 -0.018444 0.009222 + 82700 1348.908 307.91986 -356.15723 4321.3892 -55.386197 -406.00513 0.173 -0.027507 -0.018338 0.009169 + 82800 1351.3654 301.61449 -304.17021 4321.3892 -54.446675 -397.88588 0.172 -0.027348 -0.018232 0.009116 + 82900 1449.9021 290.29813 -2641.0954 4321.3892 -42.934199 -373.48781 0.171 -0.027189 -0.018126 0.009063 + 83000 1429.2569 294.67847 -3161.7341 4321.3892 -18.80341 -354.34478 0.17 -0.02703 -0.01802 0.00901 + 83100 1248.7522 311.58361 -4581.9709 4321.3892 21.903018 -332.88771 0.169 -0.026871 -0.017914 0.008957 + 83200 1155.3892 322.80256 397.71129 4321.3892 6.5590406 -361.00637 0.168 -0.026712 -0.017808 0.008904 + 83300 1042.0166 304.90219 2181.869 4321.3892 -18.00066 -365.18346 0.167 -0.026553 -0.017702 0.008851 + 83400 1064.3528 319.47346 1804.7948 4321.3892 -36.280319 -400.05498 0.166 -0.026394 -0.017596 0.008798 + 83500 1036.6416 298.26373 3280.196 4321.3892 -36.980605 -376.6044 0.165 -0.026235 -0.01749 0.008745 + 83600 1045.3593 306.56836 268.41244 4321.3892 -27.162167 -376.24219 0.164 -0.026076 -0.017384 0.008692 + 83700 1142.5602 319.17938 -2817.5279 4321.3892 11.519351 -351.92046 0.163 -0.025917 -0.017278 0.008639 + 83800 1199.0982 304.75227 -248.65011 4321.3892 6.2508562 -340.76124 0.162 -0.025758 -0.017172 0.008586 + 83900 1274.6935 313.10536 1405.5846 4321.3892 -22.180188 -378.70369 0.161 -0.025599 -0.017066 0.008533 + 84000 1324.1121 295.11514 574.37298 4321.3892 -42.366417 -378.40501 0.16 -0.02544 -0.01696 0.00848 + 84100 1318.5861 296.86485 3762.8637 4321.3892 -49.534737 -387.56567 0.159 -0.025281 -0.016854 0.008427 + 84200 1370.6874 303.75231 -3985.5249 4321.3892 -45.783439 -391.65692 0.158 -0.025122 -0.016748 0.008374 + 84300 1231.9413 307.50871 -2915.3467 4321.3892 -16.471219 -366.62198 0.157 -0.024963 -0.016642 0.008321 + 84400 1210.2228 304.69799 513.00909 4321.3892 2.5613936 -344.38889 0.156 -0.024804 -0.016536 0.008268 + 84500 1237.8785 308.21356 -530.00932 4321.3892 -21.057539 -372.0109 0.155 -0.024645 -0.01643 0.008215 + 84600 1185.7403 306.06156 3813.0314 4321.3892 -34.31801 -382.82096 0.154 -0.024486 -0.016324 0.008162 + 84700 1181.1207 311.09699 -2214.7061 4321.3892 -35.971932 -390.20857 0.153 -0.024327 -0.016218 0.008109 + 84800 1265.9005 285.64748 1543.6173 4321.3892 -50.769407 -376.02746 0.152 -0.024168 -0.016112 0.008056 + 84900 1329.3557 310.47277 17.278015 4321.3892 -58.796362 -412.32221 0.151 -0.024009 -0.016006 0.008003 + 85000 1346.325 305.25193 -2304.9574 4321.3892 -36.897222 -384.47827 0.15 -0.02385 -0.0159 0.00795 + 85100 1209.6081 319.70264 -855.99511 4321.3892 -16.010498 -380.04612 0.149 -0.023691 -0.015794 0.007897 + 85200 1057.8025 300.39905 747.99994 4321.3892 -29.44641 -371.50163 0.148 -0.023532 -0.015688 0.007844 + 85300 1093.0852 296.04503 -3796.9657 4321.3892 -56.550803 -393.64823 0.147 -0.023373 -0.015582 0.007791 + 85400 1114.944 287.9267 5996.0646 4321.3892 -64.625173 -392.47851 0.146 -0.023214 -0.015476 0.007738 + 85500 1139.7952 302.35447 1424.179 4321.3892 -56.898675 -401.18047 0.145 -0.023055 -0.01537 0.007685 + 85600 1181.4322 297.16195 -1264.8154 4321.3892 -53.958063 -392.3273 0.144 -0.022896 -0.015264 0.007632 + 85700 1151.9967 300.06581 -1494.5764 4321.3892 -48.233003 -389.90877 0.143 -0.022737 -0.015158 0.007579 + 85800 1180.1337 304.71528 -2813.9114 4321.3892 -31.729368 -378.69935 0.142 -0.022578 -0.015052 0.007526 + 85900 1231.4908 303.81537 679.3065 4321.3892 -1.0618093 -347.00709 0.141 -0.022419 -0.014946 0.007473 + 86000 1351.3759 323.8439 -4209.0462 4321.3892 8.3430322 -360.40812 0.14 -0.02226 -0.01484 0.00742 + 86100 1217.4675 297.50019 1900.6948 4321.3892 -37.680704 -376.43508 0.139 -0.022101 -0.014734 0.007367 + 86200 1097.9254 296.66249 -2259.5846 4321.3892 -46.304419 -384.10493 0.138 -0.021942 -0.014628 0.007314 + 86300 1046.6395 314.40822 3244.5567 4321.3892 -38.623876 -396.63091 0.137 -0.021783 -0.014522 0.007261 + 86400 1124.2439 317.14638 1242.8346 4321.3892 -30.586455 -391.71134 0.136 -0.021624 -0.014416 0.007208 + 86500 1116.2203 301.99864 1986.3313 4321.3892 -29.640585 -373.51721 0.135 -0.021465 -0.01431 0.007155 + 86600 1151.7662 308.73976 1010.7268 4321.3892 -49.288438 -400.84097 0.134 -0.021306 -0.014204 0.007102 + 86700 1214.3769 279.82181 -7192.9412 4321.3892 -68.781289 -387.40583 0.133 -0.021147 -0.014098 0.007049 + 86800 1227.1318 273.74359 -1399.9173 4321.3892 -71.091613 -382.79508 0.132 -0.020988 -0.013992 0.006996 + 86900 1355.7068 318.09194 1439.1276 4321.3892 -29.481585 -391.68315 0.131 -0.020829 -0.013886 0.006943 + 87000 1418.3609 304.51687 1405.5514 4321.3892 -27.433918 -374.17797 0.13 -0.02067 -0.01378 0.00689 + 87100 1543.3996 306.30616 2597.2667 4321.3892 -40.753084 -389.53455 0.129 -0.020511 -0.013674 0.006837 + 87200 1581.2233 281.4456 1398.4944 4321.3892 -65.401997 -385.8755 0.128 -0.020352 -0.013568 0.006784 + 87300 1608.4344 288.90307 657.69176 4321.3892 -71.740775 -400.70588 0.127 -0.020193 -0.013462 0.006731 + 87400 1589.8361 288.80207 -2423.0643 4321.3892 -46.816706 -375.66679 0.126 -0.020034 -0.013356 0.006678 + 87500 1596.0198 306.43195 797.01551 4321.3892 -10.230327 -359.15503 0.125 -0.019875 -0.01325 0.006625 + 87600 1450.7093 304.7586 1626.0778 4321.3892 -6.3732385 -353.39254 0.124 -0.019716 -0.013144 0.006572 + 87700 1415.2106 291.058 -953.75664 4321.3892 -23.216285 -354.63513 0.123 -0.019557 -0.013038 0.006519 + 87800 1445.3284 285.90679 976.87228 4321.3892 -42.981836 -368.53516 0.122 -0.019398 -0.012932 0.006466 + 87900 1523.2558 289.8413 -4435.6774 4321.3892 -57.430261 -387.46369 0.121 -0.019239 -0.012826 0.006413 + 88000 1509.6204 288.59892 -1449.3486 4321.3892 -72.767517 -401.38628 0.12 -0.01908 -0.01272 0.00636 + 88100 1408.0737 284.61042 -1059.2374 4321.3892 -56.016484 -380.09367 0.119 -0.018921 -0.012614 0.006307 + 88200 1355.9956 314.43486 -1853.4579 4321.3892 -23.705049 -381.74241 0.118 -0.018762 -0.012508 0.006254 + 88300 1328.7498 305.56713 -135.24607 4321.3892 -16.524549 -364.4645 0.117 -0.018603 -0.012402 0.006201 + 88400 1239.3023 315.98318 -186.9089 4321.3892 -28.046787 -387.84718 0.116 -0.018444 -0.012296 0.006148 + 88500 1243.9561 298.45032 1741.3549 4321.3892 -60.016345 -399.85261 0.115 -0.018285 -0.01219 0.006095 + 88600 1258.9514 297.61301 -4225.5756 4321.3892 -66.072188 -404.95503 0.114 -0.018126 -0.012084 0.006042 + 88700 1315.4982 289.00506 1215.6792 4321.3892 -49.522711 -378.60394 0.113 -0.017967 -0.011978 0.005989 + 88800 1435.7808 293.59719 1698.5992 4321.3892 -38.812003 -373.12215 0.112 -0.017808 -0.011872 0.005936 + 88900 1470.7317 303.5843 1770.3693 4321.3892 -33.651716 -379.33388 0.111 -0.017649 -0.011766 0.005883 + 89000 1543.6925 295.31125 1312.9362 4321.3892 -38.556637 -374.81853 0.11 -0.01749 -0.01166 0.00583 + 89100 1597.4749 296.32166 266.13031 4321.3892 -69.252426 -406.66484 0.109 -0.017331 -0.011554 0.005777 + 89200 1529.9928 282.70874 -3419.0259 4321.3892 -82.244854 -404.15665 0.108 -0.017172 -0.011448 0.005724 + 89300 1413.5482 295.32175 -2385.1943 4321.3892 -58.169723 -394.44358 0.107 -0.017013 -0.011342 0.005671 + 89400 1468.0646 302.66304 1172.214 4321.3892 -51.469847 -396.103 0.106 -0.016854 -0.011236 0.005618 + 89500 1309.5731 307.60977 1483.3447 4321.3892 -39.603523 -389.86937 0.105 -0.016695 -0.01113 0.005565 + 89600 1352.0734 319.20595 -1624.0548 4321.3892 -16.860964 -380.33102 0.104 -0.016536 -0.011024 0.005512 + 89700 1287.7979 313.79943 -8.9568138 4321.3892 -15.221169 -372.53499 0.103 -0.016377 -0.010918 0.005459 + 89800 1257.6385 305.59004 1285.9128 4321.3892 -61.666783 -409.63282 0.102 -0.016218 -0.010812 0.005406 + 89900 1132.5849 301.94285 43.825153 4321.3892 -67.546348 -411.35945 0.101 -0.016059 -0.010706 0.005353 + 90000 984.07686 301.46766 -875.62248 4321.3892 -58.86197 -402.13398 0.1 -0.0159 -0.0106 0.0053 + 90100 1011.4462 284.56671 -582.90569 4321.3892 -36.466325 -360.49374 0.099 -0.015741 -0.010494 0.005247 + 90200 1211.5077 301.93537 2401.3671 4321.3892 -13.396189 -357.20077 0.098 -0.015582 -0.010388 0.005194 + 90300 1216.3882 307.10344 -4904.2343 4321.3892 -16.538657 -366.22796 0.097 -0.015423 -0.010282 0.005141 + 90400 1377.6512 301.23359 -1847.5685 4321.3892 -58.260523 -401.266 0.096 -0.015264 -0.010176 0.005088 + 90500 1371.9352 288.8348 1897.7369 4321.3892 -73.433661 -402.32102 0.095 -0.015105 -0.01007 0.005035 + 90600 1172.8524 294.94948 -1223.4496 4321.3892 -54.747146 -390.59711 0.094 -0.014946 -0.009964 0.004982 + 90700 1049.6449 304.75869 491.81214 4321.3892 -32.483415 -379.50282 0.093 -0.014787 -0.009858 0.004929 + 90800 1088.5448 312.11022 -92.527225 4321.3892 -14.727062 -370.11743 0.092 -0.014628 -0.009752 0.004876 + 90900 1169.7241 314.93574 -2223.9697 4321.3892 -3.1788972 -361.7866 0.091 -0.014469 -0.009646 0.004823 + 91000 1256.2556 295.5836 -2707.3016 4321.3892 -19.207214 -355.77922 0.09 -0.01431 -0.00954 0.00477 + 91100 1132.3002 284.14469 -6023.7201 4321.3892 -53.764775 -377.31165 0.089 -0.014151 -0.009434 0.004717 + 91200 1293.3931 287.66353 6150.766 4321.3892 -43.173588 -370.72726 0.088 -0.013992 -0.009328 0.004664 + 91300 1336.8356 314.97898 -1327.131 4321.3892 -25.333246 -383.99018 0.087 -0.013833 -0.009222 0.004611 + 91400 1289.2974 303.31879 3138.2432 4321.3892 -29.501306 -374.88114 0.086 -0.013674 -0.009116 0.004558 + 91500 1307.7006 282.75736 -1380.4769 4321.3892 -49.448632 -371.41579 0.085 -0.013515 -0.00901 0.004505 + 91600 1269.0586 283.29722 -1951.6655 4321.3892 -84.343844 -406.92573 0.084 -0.013356 -0.008904 0.004452 + 91700 1144.9321 289.77029 974.6449 4321.3892 -75.621497 -405.57407 0.083 -0.013197 -0.008798 0.004399 + 91800 1085.0704 296.98697 -4825.7121 4321.3892 -46.671488 -384.84148 0.082 -0.013038 -0.008692 0.004346 + 91900 1160.6722 297.70607 323.7418 4321.3892 -37.504047 -376.49285 0.081 -0.012879 -0.008586 0.004293 + 92000 1168.8859 305.08167 -2096.4485 4321.3892 -43.171767 -390.55894 0.08 -0.01272 -0.00848 0.00424 + 92100 1228.4777 286.00549 -806.12564 4321.3892 -47.22354 -372.88925 0.079 -0.012561 -0.008374 0.004187 + 92200 1372.4036 291.3722 43.696211 4321.3892 -39.431795 -371.20841 0.078 -0.012402 -0.008268 0.004134 + 92300 1455.7939 291.73081 -3739.2048 4321.3892 -13.699651 -345.88461 0.077 -0.012243 -0.008162 0.004081 + 92400 1424.055 307.65638 3533.0424 4321.3892 -12.784793 -363.10371 0.076 -0.012084 -0.008056 0.004028 + 92500 1298.4844 294.4471 208.34033 4321.3892 -38.759251 -374.03717 0.075 -0.011925 -0.00795 0.003975 + 92600 1297.8766 288.8217 -3247.9498 4321.3892 -58.775189 -387.64763 0.074 -0.011766 -0.007844 0.003922 + 92700 1395.0835 284.70355 2129.8976 4321.3892 -49.160932 -373.34416 0.073 -0.011607 -0.007738 0.003869 + 92800 1216.7991 289.23676 -1741.3631 4321.3892 -33.817002 -363.16207 0.072 -0.011448 -0.007632 0.003816 + 92900 1155.206 307.12046 261.50735 4321.3892 -29.923125 -379.63181 0.071 -0.011289 -0.007526 0.003763 + 93000 1086.6662 286.48532 -2352.5373 4321.3892 -35.507426 -361.7195 0.07 -0.01113 -0.00742 0.00371 + 93100 1021.7488 288.12336 1643.5186 4321.3892 -50.027452 -378.10471 0.069 -0.010971 -0.007314 0.003657 + 93200 1055.9022 289.43342 700.04289 4321.3892 -64.633436 -394.20243 0.068 -0.010812 -0.007208 0.003604 + 93300 1041.2651 292.0048 2394.1531 4321.3892 -51.57702 -384.07396 0.067 -0.010653 -0.007102 0.003551 + 93400 1053.6668 306.64253 1258.8092 4321.3892 -16.267508 -365.43199 0.066 -0.010494 -0.006996 0.003498 + 93500 1128.6811 309.42525 -2607.9261 4321.3892 -23.331773 -375.66484 0.065 -0.010335 -0.00689 0.003445 + 93600 1139.317 292.99169 -774.0168 4321.3892 -37.333014 -370.95369 0.064 -0.010176 -0.006784 0.003392 + 93700 1370.9087 290.86283 1786.595 4321.3892 -45.640938 -376.83756 0.063 -0.010017 -0.006678 0.003339 + 93800 1277.8603 318.07879 -422.91954 4321.3892 -46.284829 -408.47143 0.062 -0.009858 -0.006572 0.003286 + 93900 1121.6075 304.32679 5.9451702 4321.3892 -49.580127 -396.10774 0.061 -0.009699 -0.006466 0.003233 + 94000 1006.7719 283.12544 -733.87123 4321.3892 -46.292757 -368.67904 0.06 -0.00954 -0.00636 0.00318 + 94100 935.98726 309.35995 -2763.6937 4321.3892 -16.012954 -368.27167 0.059 -0.009381 -0.006254 0.003127 + 94200 920.27928 321.35685 4355.0455 4321.3892 9.3724178 -356.54681 0.058 -0.009222 -0.006148 0.003074 + 94300 967.97595 312.78817 2348.5812 4321.3892 -20.00037 -376.1627 0.057 -0.009063 -0.006042 0.003021 + 94400 1018.827 296.12119 -3374.9334 4321.3892 -32.84738 -370.03153 0.056 -0.008904 -0.005936 0.002968 + 94500 1021.8044 296.02242 1733.7546 4321.3892 -42.175723 -379.24741 0.055 -0.008745 -0.00583 0.002915 + 94600 1061.8865 291.58691 -3637.6907 4321.3892 -49.67462 -381.69572 0.054 -0.008586 -0.005724 0.002862 + 94700 1117.3251 299.85297 3597.4653 4321.3892 -57.409636 -398.84305 0.053 -0.008427 -0.005618 0.002809 + 94800 1131.5391 283.00102 3677.9322 4321.3892 -51.928185 -374.1728 0.052 -0.008268 -0.005512 0.002756 + 94900 1237.6831 305.71843 -1190.4296 4321.3892 -21.13139 -369.24363 0.051 -0.008109 -0.005406 0.002703 + 95000 1323.5844 308.04416 1255.5563 4321.3892 -7.0314362 -357.79191 0.05 -0.00795 -0.0053 0.00265 + 95100 1298.9324 314.70594 812.32969 4321.3892 -15.803668 -374.1497 0.049 -0.007791 -0.005194 0.002597 + 95200 1292.7408 299.68997 4369.0866 4321.3892 -48.802563 -390.05037 0.048 -0.007632 -0.005088 0.002544 + 95300 1313.8364 307.27814 -2352.9934 4321.3892 -54.373095 -404.26132 0.047 -0.007473 -0.004982 0.002491 + 95400 1201.8365 298.47877 -2718.7005 4321.3892 -45.986629 -385.85528 0.046 -0.007314 -0.004876 0.002438 + 95500 1103.6045 306.69668 -741.22716 4321.3892 -37.949989 -387.17613 0.045 -0.007155 -0.00477 0.002385 + 95600 1035.5871 286.79853 -1438.1728 4321.3892 -27.503416 -354.07213 0.044 -0.006996 -0.004664 0.002332 + 95700 1013.5068 320.48771 -5332.312 4321.3892 1.4199032 -363.50966 0.043 -0.006837 -0.004558 0.002279 + 95800 962.97959 304.6672 4340.0573 4321.3892 -20.784782 -367.70001 0.042 -0.006678 -0.004452 0.002226 + 95900 994.9843 299.96049 1484.318 4321.3892 -52.16709 -393.72294 0.041 -0.006519 -0.004346 0.002173 + 96000 1050.3279 294.67736 1439.7438 4321.3892 -48.622496 -384.1626 0.04 -0.00636 -0.00424 0.00212 + 96100 1088.3112 304.24734 -1088.2219 4321.3892 -36.639733 -383.07688 0.039 -0.006201 -0.004134 0.002067 + 96200 1132.9303 303.40913 326.74855 4321.3892 -18.241844 -363.72455 0.038 -0.006042 -0.004028 0.002014 + 96300 1230.6357 299.38135 -2205.1375 4321.3892 -14.056249 -354.95264 0.037 -0.005883 -0.003922 0.001961 + 96400 1209.7709 301.6218 130.93366 4321.3892 -45.370521 -388.81805 0.036 -0.005724 -0.003816 0.001908 + 96500 1204.9443 292.54592 -682.29661 4321.3892 -62.29541 -395.4085 0.035 -0.005565 -0.00371 0.001855 + 96600 1289.3438 300.5615 -174.9403 4321.3892 -57.725164 -399.96536 0.034 -0.005406 -0.003604 0.001802 + 96700 1338.818 308.2797 -1794.2828 4321.3892 -28.915577 -379.94425 0.033 -0.005247 -0.003498 0.001749 + 96800 1359.4009 305.91475 1486.7387 4321.3892 -8.4642777 -356.80006 0.032 -0.005088 -0.003392 0.001696 + 96900 1407.6407 306.58372 544.53377 4321.3892 -25.698784 -374.79629 0.031 -0.004929 -0.003286 0.001643 + 97000 1385.4966 288.17608 2812.0548 4321.3892 -36.040522 -364.17782 0.03 -0.00477 -0.00318 0.00159 + 97100 1184.017 311.13508 3386.5961 4321.3892 -35.636018 -389.91602 0.029 -0.004611 -0.003074 0.001537 + 97200 1052.5132 302.83751 -450.40793 4321.3892 -48.013358 -392.84518 0.028 -0.004452 -0.002968 0.001484 + 97300 936.51847 296.05186 2250.9701 4321.3892 -65.08671 -402.19191 0.027 -0.004293 -0.002862 0.001431 + 97400 879.09894 281.15562 204.89405 4321.3892 -79.023788 -399.1671 0.026 -0.004134 -0.002756 0.001378 + 97500 868.33473 269.68695 -3949.5957 4321.3892 -90.496345 -397.58063 0.025 -0.003975 -0.00265 0.001325 + 97600 915.76128 283.95639 441.03454 4321.3892 -55.42154 -378.754 0.024 -0.003816 -0.002544 0.001272 + 97700 896.34506 289.78136 -6167.1083 4321.3892 -37.414959 -367.38014 0.023 -0.003657 -0.002438 0.001219 + 97800 923.57325 298.24796 -2426.5007 4321.3892 -29.79808 -369.40392 0.022 -0.003498 -0.002332 0.001166 + 97900 939.86442 304.1769 -769.76822 4321.3892 -28.013008 -374.36994 0.021 -0.003339 -0.002226 0.001113 + 98000 965.49764 315.25564 4166.1952 4321.3892 -55.957081 -414.92904 0.02 -0.00318 -0.00212 0.00106 + 98100 1078.2676 307.26587 -1181.6991 4321.3892 -78.786952 -428.6612 0.019 -0.003021 -0.002014 0.001007 + 98200 1247.6092 289.07166 202.07604 4321.3892 -73.395206 -402.55228 0.018 -0.002862 -0.001908 0.000954 + 98300 1200.7015 285.31381 -2299.6769 4321.3892 -45.2464 -370.12452 0.017 -0.002703 -0.001802 0.000901 + 98400 1085.8992 311.10198 -3232.7903 4321.3892 -33.607942 -387.85026 0.016 -0.002544 -0.001696 0.000848 + 98500 1091.9796 292.79852 -1965.1408 4321.3892 -38.555567 -371.95629 0.015 -0.002385 -0.00159 0.000795 + 98600 1144.6557 290.76805 -4137.567 4321.3892 -50.778851 -381.86754 0.014 -0.002226 -0.001484 0.000742 + 98700 1170.8695 283.83023 2206.1755 4321.3892 -58.562343 -381.75115 0.013 -0.002067 -0.001378 0.000689 + 98800 1193.8331 287.40594 1967.1514 4321.3892 -74.339987 -401.60034 0.012 -0.001908 -0.001272 0.000636 + 98900 1230.3623 289.38887 -1622.2824 4321.3892 -78.82881 -408.34707 0.011 -0.001749 -0.001166 0.000583 + 99000 1266.8669 310.73931 4085.1571 4321.3892 -53.129655 -406.95901 0.01 -0.00159 -0.00106 0.00053 + 99100 1251.781 306.15188 1860.7013 4321.3892 -29.112509 -377.71829 0.009 -0.001431 -0.000954 0.000477 + 99200 1152.1594 314.46538 -138.58309 4321.3892 -26.023578 -384.09569 0.008 -0.001272 -0.000848 0.000424 + 99300 1195.7914 294.0181 2065.5118 4321.3892 -49.077056 -383.86648 0.007 -0.001113 -0.000742 0.000371 + 99400 1266.2656 287.47157 -2921.4005 4321.3892 -65.534324 -392.86941 0.006 -0.000954 -0.000636 0.000318 + 99500 1269.4126 292.64019 -2312.8277 4321.3892 -58.326345 -391.54679 0.005 -0.000795 -0.00053 0.000265 + 99600 1296.8191 302.22068 2864.3077 4321.3892 -44.992409 -389.12186 0.004 -0.000636 -0.000424 0.000212 + 99700 1410.231 300.25576 552.56231 4321.3892 -32.773166 -374.66523 0.003 -0.000477 -0.000318 0.000159 + 99800 1435.524 336.9684 -1254.1072 4321.3892 -4.899367 -388.59499 0.002 -0.000318 -0.000212 0.000106 + 99900 1433.3697 319.25818 3463.0802 4321.3892 8.0883629 -355.44117 0.001 -0.000159 -0.000106 5.3e-05 + 100000 1318.7622 291.43698 -2961.7602 4321.3892 -27.295831 -359.14621 0 -0 -0 0 +Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms + +Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s +94.1% CPU use with 16 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.43 | 19.194 | 29.637 | 81.5 | 24.52 +Bond | 3.2625 | 3.4917 | 4.0461 | 11.0 | 4.46 +Kspace | 29.911 | 40.821 | 44.717 | 57.6 | 52.14 +Neigh | 0.96168 | 0.96819 | 0.97633 | 0.5 | 1.24 +Comm | 10.348 | 10.581 | 10.846 | 4.3 | 13.52 +Output | 0.030217 | 0.031298 | 0.040418 | 1.3 | 0.04 +Modify | 1.8451 | 1.9233 | 1.9863 | 3.6 | 2.46 +Other | | 1.273 | | | 1.63 + +Nlocal: 23.9375 ave 37 max 16 min +Histogram: 3 3 2 2 1 2 0 1 1 1 +Nghost: 2317.44 ave 2369 max 2273 min +Histogram: 3 3 1 1 0 1 2 1 2 2 +Neighs: 5966.62 ave 8863 max 4086 min +Histogram: 4 2 2 0 2 1 2 1 0 2 + +Total # of neighbors = 95466 +Ave neighs/atom = 249.258 +Ave special neighs/atom = 4.72063 +Neighbor list builds = 3058 +Dangerous builds = 0 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.288285 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00277417 + estimated relative force accuracy = 8.35432e-06 + using double precision FFTs + 3d grid and FFT values/proc = 1296 90 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5 + ghost atom cutoff = 11.5 + binsize = 5.75, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/class2/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 0:01:18 diff --git a/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane new file mode 100644 index 0000000000..6483512de1 --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane @@ -0,0 +1,2783 @@ +LAMMPS data file via write_data, version 27 Nov 2018, timestep = 1100100 + +383 atoms +8 atom types +342 bonds +9 bond types +562 angles +14 angle types +534 dihedrals +11 dihedral types +348 impropers +11 improper types + +-5.0514130135769175e-01 1.5783110029075640e+01 xlo xhi +-8.0620338035756767e-01 1.5482047948350324e+01 ylo yhi +-8.6275306635756799e-01 1.5425498262350324e+01 zlo zhi + +Masses + +1 12.0112 +2 12.0112 +3 15.9994 +4 1.00797 +5 1.00797 +6 12.0112 +7 12.0112 +8 1.00797 + +Pair Coeffs # lj/class2/coul/long + +1 lj/class2/coul/long 0.054 4.01 +2 lj/class2/coul/long 0.054 4.01 +3 lj/class2/coul/long 0.24 3.535 +4 lj/class2/coul/long 0.02 2.995 +5 lj/class2/coul/long 0.013 1.098 +6 lj/class2/coul/long 0.054 4.01 +7 lj/class2/coul/long 0.054 4.01 +8 lj/class2/coul/long 0.02 2.995 + +Bond Coeffs # class2 + +1 1.53 299.67 -501.77 679.81 +2 1.101 345 -691.89 844.6 +3 1.101 345 -691.89 844.6 +4 1.42 400.395 -835.195 1313.01 +5 0.965 532.506 -1282.9 2004.77 +6 1.53 299.67 -501.77 679.81 +7 1.101 345 -691.89 844.6 +8 1.53 299.67 -501.77 679.81 +9 1.101 345 -691.89 844.6 + +Angle Coeffs # class2 + +1 110.77 41.453 -10.604 5.129 +2 107.66 39.641 -12.921 -2.4318 +3 110.77 41.453 -10.604 5.129 +4 111.27 54.5381 -8.3642 -13.0838 +5 107.66 39.641 -12.921 -2.4318 +6 108.728 58.5446 -10.8088 -12.4006 +7 105.8 52.7061 -12.109 -9.8681 +8 110.77 41.453 -10.604 5.129 +9 107.66 39.641 -12.921 -2.4318 +10 112.67 39.516 -7.443 -9.5583 +11 110.77 41.453 -10.604 5.129 +12 110.77 41.453 -10.604 5.129 +13 107.66 39.641 -12.921 -2.4318 +14 112.67 39.516 -7.443 -9.5583 + +BondBond Coeffs + +1 3.3872 1.53 1.101 +2 5.3316 1.101 1.101 +3 3.3872 1.53 1.101 +4 11.4318 1.53 1.42 +5 5.3316 1.101 1.101 +6 23.1979 1.42 1.101 +7 -9.6879 1.42 0.965 +8 3.3872 1.53 1.101 +9 5.3316 1.101 1.101 +10 0 1.53 1.53 +11 3.3872 1.53 1.101 +12 3.3872 1.53 1.101 +13 5.3316 1.101 1.101 +14 0 1.53 1.53 + +BondAngle Coeffs + +1 20.754 11.421 1.53 1.101 +2 18.103 18.103 1.101 1.101 +3 20.754 11.421 1.53 1.101 +4 2.6868 20.4033 1.53 1.42 +5 18.103 18.103 1.101 1.101 +6 55.327 4.6189 1.42 1.101 +7 28.58 18.9277 1.42 0.965 +8 20.754 11.421 1.53 1.101 +9 18.103 18.103 1.101 1.101 +10 8.016 8.016 1.53 1.53 +11 20.754 11.421 1.53 1.101 +12 20.754 11.421 1.53 1.101 +13 18.103 18.103 1.101 1.101 +14 8.016 8.016 1.53 1.53 + +Dihedral Coeffs # class2 + +1 -0.1432 0 0.0617 0 -0.1083 0 +2 -0.1435 0 0.253 0 -0.0905 0 +3 -0.6732 0 -0.4778 0 -0.167 0 +4 0.1863 0 -0.4338 0 -0.2121 0 +5 0 0 0.0316 0 -0.1681 0 +6 -0.1432 0 0.0617 0 -0.1083 0 +7 0 0 0.0514 0 -0.143 0 +8 0 0 0.0316 0 -0.1681 0 +9 0 0 0.0316 0 -0.1681 0 +10 -0.1432 0 0.0617 0 -0.1083 0 +11 0 0 0.0514 0 -0.143 0 + +AngleAngleTorsion Coeffs + +1 -12.564 110.77 110.77 +2 -20.2006 110.77 111.27 +3 -12.1038 111.27 105.8 +4 -10.5093 108.728 105.8 +5 -16.164 110.77 112.67 +6 -12.564 110.77 110.77 +7 -22.045 112.67 112.67 +8 -16.164 112.67 110.77 +9 -16.164 112.67 110.77 +10 -12.564 110.77 110.77 +11 -22.045 112.67 112.67 + +EndBondTorsion Coeffs + +1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.101 1.42 +3 -0.58 0.9004 0 0 0.5343 0.9025 1.53 0.965 +4 -1.7554 1.3145 0.2263 0.2493 0.6803 0 1.101 0.965 +5 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.101 1.53 +6 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +7 -0.0732 0 0 -0.0732 0 0 1.53 1.53 +8 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 +9 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 +10 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +11 -0.0732 0 0 -0.0732 0 0 1.53 1.53 + +MiddleBondTorsion Coeffs + +1 -14.261 -0.5322 -0.4864 1.53 +2 -16.7975 -1.2296 -0.275 1.53 +3 1.2472 0 0.7485 1.42 +4 0 0.9241 -0.5889 1.42 +5 -14.879 -3.6581 -0.3138 1.53 +6 -14.261 -0.5322 -0.4864 1.53 +7 -17.787 -7.1877 0 1.53 +8 -14.879 -3.6581 -0.3138 1.53 +9 -14.879 -3.6581 -0.3138 1.53 +10 -14.261 -0.5322 -0.4864 1.53 +11 -17.787 -7.1877 0 1.53 + +BondBond13 Coeffs + +1 0 1.101 1.101 +2 0 1.101 1.42 +3 0 1.53 0.965 +4 0 1.101 0.965 +5 0 1.101 1.53 +6 0 1.101 1.101 +7 0 1.53 1.53 +8 0 1.53 1.101 +9 0 1.53 1.101 +10 0 1.101 1.101 +11 0 1.53 1.53 + +AngleTorsion Coeffs + +1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 +2 2.3668 2.492 -1.0122 -0.1892 0.4918 0.7273 110.77 111.27 +3 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.27 105.8 +4 -3.406 1.6396 0.0737 0 -0.281 -0.5944 108.728 105.8 +5 0.3113 0.4516 -0.1988 -0.2454 0 -0.1136 110.77 112.67 +6 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 +7 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 +8 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 +9 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 +10 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 +11 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 + +Improper Coeffs # class2 + +1 0 0 +2 0 0 +3 0 0 +4 0 0 +5 0 0 +6 0 0 +7 0 0 +8 0 0 +9 0 0 +10 0 0 +11 0 0 + +AngleAngle Coeffs + +1 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 +3 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +4 0.1689 2.5926 3.9177 111.27 108.728 110.77 +5 2.4259 2.1283 2.4259 108.728 107.66 108.728 +6 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +7 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 +8 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 +9 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +10 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +11 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 + +Atoms # full + +266 1 4 5.2999999999999999e-02 1.6864256263249984e+00 3.9338060620105360e+00 2.1660446484538451e+00 3 2 1 +369 3 8 5.2999999999999999e-02 3.3919511835590943e-01 3.0096236406752253e+00 -2.5770783759613225e-01 -6 -4 1 +262 1 1 -1.5900000000000000e-01 6.5498274037974347e-01 4.1907594188897948e+00 2.4050161328305437e+00 3 2 1 +32 1 4 5.2999999999999999e-02 2.7301623259329730e+00 5.8422246585345166e+00 5.5163771763213223e+00 5 -1 -2 +109 1 1 -1.5900000000000000e-01 2.7961551958578061e+00 -2.2969882281549192e-01 3.2188699615959901e+00 3 2 -1 +368 3 8 5.2999999999999999e-02 2.0712023208108077e+00 3.0177796852734509e+00 -5.8999253600034041e-01 -6 -4 1 +265 1 4 5.2999999999999999e-02 3.9700241923613155e-01 3.7910255338969643e+00 3.3987341741926453e+00 3 2 1 +33 1 4 5.2999999999999999e-02 1.2162576164780894e+00 6.7486742879722721e+00 5.3541920309475231e+00 5 -1 -2 +263 1 2 2.7000000000000000e-02 4.8103594949677597e-01 5.7557856279469517e+00 2.3868716152095644e+00 3 2 1 +39 1 3 -5.5710000000000004e-01 2.2521850090997195e+00 1.3947926015289074e+00 6.8621803249373796e+00 1 1 -3 +112 1 4 5.2999999999999999e-02 2.4856857509546786e+00 5.1057788440507146e-01 3.9725913564313755e+00 3 2 -1 +120 1 3 -5.5710000000000004e-01 1.2419834017083919e-01 -2.8040716156599221e-01 5.5372267728894133e+00 2 0 -1 +264 1 3 -5.5710000000000004e-01 7.8020608557254234e-01 6.5188794064615569e+00 1.1877308855805855e+00 3 2 1 +270 1 5 4.2409999999999998e-01 1.7403462539394239e+00 6.4832110763225046e+00 1.1734811625841393e+00 3 2 1 +267 1 4 5.2999999999999999e-02 1.1704177676301275e-02 3.6374346744456014e+00 1.7121920952086365e+00 3 2 1 +268 1 4 5.2999999999999999e-02 1.1685372696766843e+00 6.1221409798979280e+00 3.1734573248995028e+00 3 2 1 +45 1 5 4.2409999999999998e-01 3.0067261615845320e+00 1.7753804307094345e+00 6.4118946885558064e+00 1 1 -3 +31 1 4 5.2999999999999999e-02 2.2064050697036626e+00 6.6971086605071743e+00 7.0117703687360011e+00 5 -1 -2 +126 1 5 4.2409999999999998e-01 9.0902656336434240e-01 2.4613225741733991e-01 5.7163101931818154e+00 2 0 -1 +28 1 1 -1.5900000000000000e-01 2.1879824905767289e+00 6.7120777486652399e+00 5.8681805243073955e+00 5 -1 -2 +114 1 4 5.2999999999999999e-02 2.5999606312665224e+00 1.7579021287431351e-01 2.2402962094249448e+00 3 2 -1 +273 1 3 -5.5710000000000004e-01 3.5334785972957876e+00 6.4187908708259780e+00 8.3840175214941537e-01 3 -2 0 +258 1 4 5.2999999999999999e-02 2.9621482858284094e+00 3.8660247181975240e+00 1.3019528905914020e+01 0 2 -1 +37 1 1 -1.5900000000000000e-01 1.0598521129795269e+00 3.0842438875120148e+00 8.2204006884588523e+00 1 1 -3 +38 1 2 2.7000000000000000e-02 2.1712614298592863e+00 2.1008262983928208e+00 8.0540118733527279e+00 1 1 -3 +41 1 4 5.2999999999999999e-02 1.0703671263629493e+00 3.7702137135715805e+00 7.3735977277148770e+00 1 1 -3 +257 1 4 5.2999999999999999e-02 1.7278164571316088e+00 4.7177234027880157e+00 1.2063346879485389e+01 0 2 -1 +42 1 4 5.2999999999999999e-02 1.2265876394911785e+00 3.6636674713028308e+00 9.1605331578946778e+00 1 1 -3 +370 3 8 5.2999999999999999e-02 9.2116275250916879e-01 4.1227962814687666e+00 1.4820928762308647e+01 -6 -4 0 +40 1 4 5.2999999999999999e-02 5.2495487796965445e-02 2.6229951455138050e+00 8.2848891549388437e+00 1 1 -3 +375 3 8 5.2999999999999999e-02 -4.9489330077790628e-01 3.6053192991211880e-01 1.2651600307530902e+01 -6 -4 0 +376 3 8 5.2999999999999999e-02 8.3275310657087132e-01 1.0348745969202238e+00 1.1656725334364307e+01 -6 -4 0 +373 3 8 5.2999999999999999e-02 3.4813445141000299e-01 3.2104872018562682e+00 1.2429232235348742e+01 -6 -4 0 +372 3 8 5.2999999999999999e-02 1.8720848803887398e+00 1.6196739445964643e+00 1.3755288219666763e+01 -6 -4 0 +371 3 8 5.2999999999999999e-02 5.1521194340731657e-01 1.0583762045930640e+00 1.4722003701038862e+01 -6 -4 0 +367 3 6 -1.5900000000000000e-01 -6.3602171946119113e-02 -5.1524032249274621e-01 9.5686066785259367e+00 -6 -4 0 +361 3 6 -1.5900000000000000e-01 1.1055962223046736e+00 3.0718618123315631e+00 1.5223515082094190e+01 -6 -4 0 +362 3 7 -1.0600000000000000e-01 9.2517651947552504e-01 1.9594163698683427e+00 1.4169307339497134e+01 -6 -4 0 +58 1 4 5.2999999999999999e-02 -1.0797825339466011e-01 6.0503146158064398e+00 9.8664400533903684e+00 2 -1 1 +253 1 1 -1.5900000000000000e-01 2.8283162006044194e+00 4.5709670497798092e+00 1.2154328606987141e+01 0 2 -1 +364 3 7 -1.0600000000000000e-01 -1.7830350547990370e-01 1.2321897052899029e+00 1.2030731564906919e+01 -6 -4 0 +363 3 7 -1.0600000000000000e-01 -2.2293502066847992e-02 2.3269152812887848e+00 1.3058793538777712e+01 -6 -4 0 +55 1 1 -1.5900000000000000e-01 -3.4547620768957216e-01 6.7052614343524413e+00 8.9800035885703497e+00 2 -1 1 +43 1 4 5.2999999999999999e-02 2.2289826718804684e+00 1.3826800188016928e+00 8.8857303442604341e+00 1 1 -3 +44 1 4 5.2999999999999999e-02 3.1106725954525829e+00 2.6936260484123027e+00 8.2445169299102297e+00 1 1 -3 +256 1 4 5.2999999999999999e-02 3.0815299500044633e+00 4.1798256626747667e+00 1.1170970686950326e+01 0 2 -1 +383 3 8 5.2999999999999999e-02 6.6060041795775071e-01 1.8687930716221879e-01 9.0559595439783092e+00 -6 -4 0 +59 1 4 5.2999999999999999e-02 4.7264429449302814e-01 6.6355010886654773e+00 8.3125090991278423e+00 2 -1 1 +259 1 4 5.2999999999999999e-02 3.3035090800840821e+00 6.2970068335297444e+00 1.3411452602206555e+01 0 2 -1 +260 1 4 5.2999999999999999e-02 3.4815907559267174e+00 6.5487893364255791e+00 1.1673290002180893e+01 0 2 -1 +246 1 3 -5.5710000000000004e-01 5.9360453663246515e-01 1.2888335162908080e+01 4.9194654955102726e+00 0 1 1 +194 1 4 5.2999999999999999e-02 1.5982974629307658e+00 1.0794069696699315e+01 2.7568796416622536e+00 -1 2 -2 +306 2 5 4.2409999999999998e-01 1.9607698791782062e+00 1.3490896316592197e+01 6.1148592423624670e+00 0 -2 0 +169 1 4 5.2999999999999999e-02 2.5814274148450411e+00 8.9353531619117117e+00 -7.1860299310229192e-01 1 1 0 +29 1 2 2.7000000000000000e-02 2.9715974167913686e+00 7.9074772360655281e+00 5.4078205795204184e+00 5 -1 -2 +347 2 4 5.2999999999999999e-02 -1.2145719128731031e-01 1.4316297751241606e+01 1.9542178483600749e+00 1 -2 -1 +245 1 2 2.7000000000000000e-02 -3.1943890227418781e-02 1.1653109988263420e+01 5.3021998249174400e+00 0 1 1 +346 2 4 5.2999999999999999e-02 1.1648612308654103e+00 1.3546593415196059e+01 1.1513387013498551e+00 1 -2 -1 +105 1 4 5.2999999999999999e-02 2.4984252378209559e+00 1.2561039259960308e+01 -7.4563758375880484e-01 -2 1 3 +190 1 1 -1.5900000000000000e-01 2.5442573818340546e+00 1.0336093395312226e+01 2.4142884402883711e+00 -1 2 -2 +252 1 5 4.2409999999999998e-01 -8.4868098238746081e-02 1.3527901602376835e+01 4.7408105763897623e+00 0 1 1 +195 1 4 5.2999999999999999e-02 2.7444617280772605e+00 9.5155123532255175e+00 3.0995750636190915e+00 -1 2 -2 +193 1 4 5.2999999999999999e-02 2.2759583286797103e+00 9.8854073073173439e+00 1.3997372539430004e+00 -1 2 -2 +251 1 4 5.2999999999999999e-02 7.0682971683056928e-01 1.0855419453551940e+01 5.4815682983141318e+00 0 1 1 +113 1 4 5.2999999999999999e-02 2.1365548120446012e+00 1.5110693884482084e+01 3.3157191792030547e+00 3 1 -1 +35 1 4 5.2999999999999999e-02 2.8218901511510834e+00 7.8331847645831392e+00 4.3648254807178608e+00 5 -1 -2 +34 1 4 5.2999999999999999e-02 2.6112645111197019e+00 8.8482268099249133e+00 5.8786736247116984e+00 5 -1 -2 +300 2 3 -5.5710000000000004e-01 2.6726228086114237e+00 1.4137611533587489e+01 6.3626920348583642e+00 0 -2 0 +348 2 4 5.2999999999999999e-02 8.1911152060473835e-02 1.4692935765232779e+01 1.8380956100244661e-01 1 -2 -1 +104 1 4 5.2999999999999999e-02 2.9137919554007121e+00 1.4109221864485288e+01 -1.2848082165395347e-03 -2 1 3 +343 2 1 -1.5900000000000000e-01 1.5025941006641419e-01 1.3872586813946324e+01 9.5434790416816107e-01 1 -2 -1 +198 1 5 4.2409999999999998e-01 3.3263561638513188e+00 1.2048317213703360e+01 4.1493225130191487e+00 -1 2 -2 +349 2 4 5.2999999999999999e-02 -4.7533304233178342e-01 1.1743319381729441e+01 1.1379390844809540e+00 1 -2 -1 +381 3 8 5.2999999999999999e-02 -2.5253459769271025e-01 1.5016546350800526e+01 8.8563352367762960e+00 -6 -5 0 +62 1 4 5.2999999999999999e-02 -3.0101575816639070e-01 8.9505133973015845e+00 8.7311617779673369e+00 2 -1 1 +165 1 3 -5.5710000000000004e-01 2.6495621319898675e+00 9.9725814348209738e+00 1.3719978940978105e+01 1 1 -1 +296 2 4 5.2999999999999999e-02 1.3616049035244895e+00 1.2418520845427265e+01 1.1927818173816899e+01 -1 2 1 +57 1 3 -5.5710000000000004e-01 8.0025188914569867e-01 8.2231792347140633e+00 1.0382903917002796e+01 2 -1 1 +94 1 4 5.2999999999999999e-02 3.1134847866002588e+00 9.7191046074117668e+00 1.1282865354000007e+01 1 0 -3 +291 2 3 -5.5710000000000004e-01 5.7746831232943996e-01 1.0502193148917126e+01 1.1931381160382449e+01 -1 2 1 +304 2 4 5.2999999999999999e-02 3.1480866720513800e+00 1.2554444617491869e+01 7.6680859654405946e+00 0 -2 0 +297 2 5 4.2409999999999998e-01 1.2581372902155021e+00 1.0392480540302307e+01 1.2645034320330218e+01 -1 2 1 +63 1 5 4.2409999999999998e-01 6.9962328213572200e-01 9.0038329278533400e+00 1.0950522205481576e+01 2 -1 1 +168 1 4 5.2999999999999999e-02 7.4732895006075384e-01 7.5654030176846749e+00 1.5093830258489049e+01 1 1 -1 +56 1 2 2.7000000000000000e-02 -3.0829835630448443e-01 8.1698186033941287e+00 9.5432386080912188e+00 2 -1 1 +93 1 3 -5.5710000000000004e-01 3.1184068671991230e+00 8.1800617489551524e+00 8.9323958196463522e+00 1 0 -3 +103 1 4 5.2999999999999999e-02 2.0548927400547661e+00 1.3964074878457176e+01 1.4776678767988326e+01 -2 1 2 +99 1 5 4.2409999999999998e-01 2.1923343441361740e+00 8.0584065948694708e+00 9.2971820594261239e+00 1 0 -3 +290 2 2 2.7000000000000000e-02 4.3414483295607909e-01 1.1871391700999565e+01 1.2096311101589102e+01 -1 2 1 +163 1 1 -1.5900000000000000e-01 1.0116198007630826e+00 8.2277422809693448e+00 1.4283847257195621e+01 1 1 -1 +295 2 4 5.2999999999999999e-02 1.1905040007496892e-01 1.2006426348757550e+01 1.3147128052970970e+01 -1 2 1 +164 1 2 2.7000000000000000e-02 1.8964210723954134e+00 9.3907455546435141e+00 1.4774949455134708e+01 1 1 -1 +167 1 4 5.2999999999999999e-02 1.1110143230801606e-01 8.7077367610222893e+00 1.3848402127344096e+01 1 1 -1 +98 1 4 5.2999999999999999e-02 2.7954767577720729e+00 1.0209433996235170e+01 8.5813522654327983e+00 1 0 -3 +170 1 4 5.2999999999999999e-02 1.2937245448507924e+00 1.0211248408459982e+01 1.5257808316502553e+01 1 1 -1 +166 1 4 5.2999999999999999e-02 1.5663502753431100e+00 7.6372880838286736e+00 1.3447366637258915e+01 1 1 -1 +301 2 4 5.2999999999999999e-02 3.2040804757000143e+00 1.4821853763357593e+01 8.6859261469418989e+00 0 -2 0 +92 1 2 2.7000000000000000e-02 3.5402985121619341e+00 9.5251145205544105e+00 9.0870936143557959e+00 1 0 -3 +171 1 5 4.2409999999999998e-01 3.5049974485613955e+00 9.4865685393847698e+00 1.3741531134676274e+01 1 1 -1 +293 2 4 5.2999999999999999e-02 -4.0290006083748076e-01 1.2161498050289142e+01 1.0115396844804712e+01 -1 2 1 +382 3 8 5.2999999999999999e-02 3.8111524867696900e-01 1.5249301402764702e+01 1.0392457422068464e+01 -6 -5 0 +100 1 1 -1.5900000000000000e-01 2.8824491237974170e+00 1.3514579167955647e+01 1.5375198678359117e+01 -2 1 2 +319 2 4 5.2999999999999999e-02 7.5752643063321949e+00 1.0291376916791783e-01 6.9710140316169920e+00 -1 1 1 +153 1 5 4.2409999999999998e-01 4.8833050814817280e+00 1.2598397858423063e+00 5.2834576280717611e+00 -1 -3 1 +329 2 4 5.2999999999999999e-02 5.8839386230267285e+00 2.0385731922443862e+00 1.3801349329144039e+00 3 1 -1 +152 1 4 5.2999999999999999e-02 3.6668459069007158e+00 3.1600106021113947e+00 4.5486080769550883e+00 -1 -3 1 +146 1 2 2.7000000000000000e-02 4.7287803832642306e+00 3.1740829122861203e+00 4.9498532198197713e+00 -1 -3 1 +158 1 4 5.2999999999999999e-02 7.6136591821503989e+00 3.1776587975426160e+00 2.8583981962479976e+00 -1 3 1 +148 1 4 5.2999999999999999e-02 6.2771310470865895e+00 4.5533196419623074e+00 5.6903646362904423e+00 -1 -3 1 +328 2 4 5.2999999999999999e-02 5.5260068947678258e+00 3.5221978424341334e+00 4.5421794647096458e-01 3 1 -1 +184 1 4 5.2999999999999999e-02 7.4935031754295567e+00 6.5002453690344133e+00 4.3916889528194876e+00 -1 -2 -2 +272 1 2 2.7000000000000000e-02 4.5691769166961906e+00 6.3748055591786921e+00 1.8396849457160620e+00 3 -2 0 +147 1 3 -5.5710000000000004e-01 4.9505552502859071e+00 2.0830622151245328e+00 5.8236784326880384e+00 -1 -3 1 +327 2 3 -5.5710000000000004e-01 4.2666032669924236e+00 3.8167835692031926e-01 -5.3595089135148433e-02 3 1 -1 +326 2 2 2.7000000000000000e-02 4.8408012527152771e+00 1.6320524048581087e+00 -4.8421622056258312e-01 3 1 -1 +110 1 2 2.7000000000000000e-02 4.2936113687928934e+00 -5.7563996394875960e-01 3.4261223201473463e+00 3 2 -1 +111 1 3 -5.5710000000000004e-01 4.6656891785307799e+00 -4.2044396387793825e-01 4.8270455759143163e+00 3 2 -1 +279 1 5 4.2409999999999998e-01 3.9878434551384858e+00 6.0728939050531956e+00 4.3733632367613073e-02 3 -2 0 +325 2 1 -1.5900000000000000e-01 5.1846223688004711e+00 2.4906563887354536e+00 6.8853961903435312e-01 3 1 -1 +278 1 4 5.2999999999999999e-02 5.0962272183645645e+00 5.3998336050607536e+00 1.8584416280005440e+00 3 -2 0 +115 1 4 5.2999999999999999e-02 5.0049882438876168e+00 4.0291627749559078e-02 2.8185162444943748e+00 3 2 -1 +151 1 4 5.2999999999999999e-02 5.3140574990817075e+00 2.9726241310458419e+00 4.0570209421503227e+00 -1 -3 1 +145 1 1 -1.5900000000000000e-01 5.1939620654299592e+00 4.5359750583237997e+00 5.4905281269968498e+00 -1 -3 1 +160 1 4 5.2999999999999999e-02 7.1615694600385460e+00 1.0724813117621848e+00 4.0622693123524876e+00 -1 3 1 +150 1 4 5.2999999999999999e-02 5.0823734708179682e+00 5.3287796435733608e+00 4.6864680940322350e+00 -1 -3 1 +149 1 4 5.2999999999999999e-02 4.7694946573432206e+00 4.7948468763216514e+00 6.4502541126546236e+00 -1 -3 1 +277 1 4 5.2999999999999999e-02 4.1139661331791189e+00 6.4112563090863688e+00 2.8901407926111724e+00 3 -2 0 +330 2 4 5.2999999999999999e-02 4.2040186042454133e+00 2.5214082183438959e+00 1.2150649093217165e+00 3 1 -1 +333 2 5 4.2409999999999998e-01 4.0584693132349479e+00 -8.4642390212496865e-02 -8.5191313070881414e-01 3 1 -1 +261 1 5 4.2409999999999998e-01 5.2772764354733672e+00 4.7806769119062675e+00 1.2034656038605625e+01 0 2 -1 +200 1 2 2.7000000000000000e-02 6.2842322337738761e+00 2.5503146208057963e+00 9.9717256330655246e+00 -2 3 -1 +66 1 3 -5.5710000000000004e-01 5.9613214652419071e+00 6.2943021578620071e+00 9.7701556489862273e+00 0 0 0 +65 1 2 2.7000000000000000e-02 7.0384203826933378e+00 6.6245626038660985e+00 8.9102889651410937e+00 0 0 0 +255 1 3 -5.5710000000000004e-01 5.0310061809559228e+00 5.4506175107580548e+00 1.2729670932608991e+01 0 2 -1 +72 1 5 4.2409999999999998e-01 5.2055894478586442e+00 6.8209298412081836e+00 9.4579471872680401e+00 0 0 0 +206 1 4 5.2999999999999999e-02 6.9695464224326624e+00 2.4820465794149649e+00 9.0427381725124523e+00 -2 3 -1 +135 1 5 4.2409999999999998e-01 6.3848555691301350e+00 5.9140085808116858e+00 1.3866149614168444e+01 -1 -2 0 +202 1 4 5.2999999999999999e-02 5.9047065956822831e+00 1.0350641390222330e+00 1.1569145055898792e+01 -2 3 -1 +129 1 3 -5.5710000000000004e-01 6.9715589398679914e+00 6.0012206976466187e+00 1.4624232492400116e+01 -1 -2 0 +132 1 4 5.2999999999999999e-02 6.8588122066874604e+00 3.4419264298575536e+00 1.4075144130344817e+01 -1 -2 0 +199 1 1 -1.5900000000000000e-01 6.5976309590745705e+00 1.2619979325315298e+00 1.0757493681406810e+01 -2 3 -1 +201 1 3 -5.5710000000000004e-01 6.4309666922474182e+00 3.7282292529565888e+00 1.0788527286713014e+01 -2 3 -1 +332 2 4 5.2999999999999999e-02 4.1419835140202714e+00 2.0873751292040224e+00 1.5052925965413847e+01 3 1 -2 +204 1 4 5.2999999999999999e-02 6.7707072497105809e+00 4.0512975279951080e-01 1.0094167804858246e+01 -2 3 -1 +207 1 5 4.2409999999999998e-01 6.3872244116744064e+00 4.5270918721908542e+00 1.0185050887654155e+01 -2 3 -1 +203 1 4 5.2999999999999999e-02 7.5812528899203881e+00 1.3651909988248354e+00 1.1262899340930874e+01 -2 3 -1 +205 1 4 5.2999999999999999e-02 5.2033284428980870e+00 2.4871388185007612e+00 9.6791657015542469e+00 -2 3 -1 +70 1 4 5.2999999999999999e-02 6.8384138450854950e+00 6.3496755078083025e+00 7.8065608798628663e+00 0 0 0 +254 1 2 2.7000000000000000e-02 3.5807833202763604e+00 5.7893968502923929e+00 1.2486936853075687e+01 0 2 -1 +331 2 4 5.2999999999999999e-02 5.6588930550898748e+00 1.3925365193578658e+00 1.5176561830964578e+01 3 1 -2 +284 2 4 5.2999999999999999e-02 7.2245975792665824e+00 1.5277335498657655e+01 1.6327974527516615e+00 0 0 1 +116 1 4 5.2999999999999999e-02 4.4580667241065814e+00 1.4680200071353276e+01 3.1309634353509144e+00 3 1 -1 +192 1 3 -5.5710000000000004e-01 4.1645271850687529e+00 1.1720434086660104e+01 3.7258609996621903e+00 -1 2 -2 +197 1 4 5.2999999999999999e-02 4.6525801067351820e+00 1.0696213056511240e+01 1.8591816348330634e+00 -1 2 -2 +117 1 5 4.2409999999999998e-01 3.9467793771388369e+00 1.5283610523320982e+01 5.1827347768563072e+00 3 1 -1 +275 1 4 5.2999999999999999e-02 4.9620013386671902e+00 8.4094611971473139e+00 1.4792720915967781e+00 3 -2 0 +323 2 4 5.2999999999999999e-02 6.7309806825520049e+00 1.4442840355861971e+01 5.7697983842284275e+00 -1 0 1 +209 1 2 2.7000000000000000e-02 7.4136431353776064e+00 9.8004301531911064e+00 5.6207424334481910e+00 -1 0 3 +30 1 3 -5.5710000000000004e-01 4.3936988959013181e+00 7.9176235128187731e+00 5.5971650089402809e+00 5 -1 -2 +271 1 1 -1.5900000000000000e-01 5.5792359384011592e+00 7.4944041909318635e+00 1.7073804654278266e+00 3 -2 0 +36 1 5 4.2409999999999998e-01 4.5671328616360274e+00 7.9370644008251041e+00 6.5517847842966379e+00 5 -1 -2 +274 1 4 5.2999999999999999e-02 6.1323248153507031e+00 7.7209279421419108e+00 2.6803074111421652e+00 3 -2 0 +305 2 4 5.2999999999999999e-02 4.4658573692704397e+00 1.3111424678221381e+01 6.4898195881159095e+00 0 -2 0 +210 1 3 -5.5710000000000004e-01 6.4068013912718120e+00 1.0784924027778493e+01 5.8249271189268432e+00 -1 0 3 +216 1 5 4.2409999999999998e-01 5.8528941809866843e+00 1.0723979521356343e+01 5.0152622471994057e+00 -1 0 3 +324 2 5 4.2409999999999998e-01 7.2970197617350951e+00 1.2460458304562982e+01 6.6413476003558563e+00 -1 0 1 +196 1 4 5.2999999999999999e-02 3.5684881063119596e+00 1.2178732093992780e+01 1.7837111050112631e+00 -1 2 -2 +214 1 4 5.2999999999999999e-02 6.9002722273556429e+00 8.8144040445258991e+00 5.6753415061728392e+00 -1 0 3 +191 1 2 2.7000000000000000e-02 3.7931056034635420e+00 1.1260724002552084e+01 2.3581318282721617e+00 -1 2 -2 +317 2 2 2.7000000000000000e-02 7.5643280691285257e+00 1.4339537912787701e+01 6.5119012483922027e+00 -1 0 1 +283 2 4 5.2999999999999999e-02 7.4507660927160728e+00 1.3496801969545126e+01 1.8663633030422258e+00 0 0 1 +276 1 4 5.2999999999999999e-02 6.3036143083631515e+00 7.3809574928952451e+00 8.3853915802087564e-01 3 -2 0 +299 2 2 2.7000000000000000e-02 3.5947105312437273e+00 1.3442997295151599e+01 7.2082186808269881e+00 0 -2 0 +71 1 4 5.2999999999999999e-02 7.1596940934240223e+00 7.6655313517041481e+00 9.0775542108667793e+00 0 0 0 +96 1 4 5.2999999999999999e-02 4.8397822941574793e+00 9.8213569202260782e+00 1.0906065839531728e+01 1 0 -3 +108 1 5 4.2409999999999998e-01 5.6237966959648880e+00 1.4413498838405015e+01 1.3828356073825333e+01 -2 1 2 +54 1 5 4.2409999999999998e-01 7.5822009723532569e+00 1.3372061336070397e+01 9.2746961476833718e+00 2 -1 0 +95 1 4 5.2999999999999999e-02 3.8928883134849217e+00 1.1075716676152581e+01 1.0560382082406274e+01 1 0 -3 +318 2 3 -5.5710000000000004e-01 7.4953488506952235e+00 1.3119908543554086e+01 7.2831345468348925e+00 -1 0 1 +52 1 4 5.2999999999999999e-02 6.4350662583917426e+00 1.2124538033896524e+01 1.1375017425699205e+01 2 -1 0 +321 2 4 5.2999999999999999e-02 6.6239182645062078e+00 1.5480713140036412e+01 8.0791223799107446e+00 -1 0 1 +236 1 2 2.7000000000000000e-02 6.0019816871761957e+00 9.1721656965919482e+00 1.3549138894921745e+01 0 2 -1 +242 1 4 5.2999999999999999e-02 5.6799042946122897e+00 1.0181425694453084e+01 1.3586336459443975e+01 0 2 -1 +302 2 4 5.2999999999999999e-02 4.4672150774335648e+00 1.5293732368623521e+01 7.5250699897547921e+00 0 -2 0 +101 1 2 2.7000000000000000e-02 4.2299106807585920e+00 1.3379609562763859e+01 1.4683002720132393e+01 -2 1 2 +102 1 3 -5.5710000000000004e-01 4.7535578863989381e+00 1.4634304336497145e+01 1.4221982477923921e+01 -2 1 2 +12 2 3 -5.5710000000000004e-01 7.1140044734093344e+00 1.4719632620845440e+01 1.2614119305385840e+01 2 0 1 +241 1 4 5.2999999999999999e-02 5.9552790493819039e+00 8.7291463112841345e+00 1.2566215922629212e+01 0 2 -1 +107 1 4 5.2999999999999999e-02 4.9662203974514352e+00 1.2968187187142622e+01 1.5376177638116198e+01 -2 1 2 +91 1 1 -1.5900000000000000e-01 3.8326695647287199e+00 1.0034511258774828e+01 1.0524455518907379e+01 1 0 -3 +237 1 3 -5.5710000000000004e-01 5.2451037087299301e+00 8.3387606907969900e+00 1.4431213888420567e+01 0 2 -1 +243 1 5 4.2409999999999998e-01 5.7672828718957367e+00 7.5029395100981944e+00 1.4477551335261879e+01 0 2 -1 +106 1 4 5.2999999999999999e-02 4.1678912708832421e+00 1.2656576825519764e+01 1.3823306021534128e+01 -2 1 2 +303 2 4 5.2999999999999999e-02 4.9041437574790629e+00 1.4127158528466502e+01 8.8435122867639553e+00 0 -2 0 +47 1 2 2.7000000000000000e-02 7.2279537958656483e+00 1.1864708513948235e+01 1.0518307928780013e+01 2 -1 0 +53 1 4 5.2999999999999999e-02 6.6264054633731240e+00 1.1547802078935780e+01 9.6560295194653456e+00 2 -1 0 +235 1 1 -1.5900000000000000e-01 7.3081134658540154e+00 9.2818693972069539e+00 1.4238629934138531e+01 0 2 -1 +97 1 4 5.2999999999999999e-02 4.3973392149148420e+00 9.5607140778187514e+00 8.3782555637648475e+00 1 0 -3 +298 2 1 -1.5900000000000000e-01 4.0646143800583578e+00 1.4451202459190581e+01 8.1561126479263599e+00 0 -2 0 +18 2 5 4.2409999999999998e-01 7.4795844335112047e+00 1.4378196797234882e+01 1.1792447697855090e+01 2 0 1 +240 1 4 5.2999999999999999e-02 7.2401503885294067e+00 9.5333972466718837e+00 1.5344206748140598e+01 0 2 -1 +316 2 1 -1.5900000000000000e-01 7.5638948567565523e+00 1.5465275788864895e+01 7.5002314025299768e+00 -1 0 1 +156 1 3 -5.5710000000000004e-01 9.2116309722692442e+00 5.6687224765184285e-01 4.4843301926142223e+00 -1 3 1 +162 1 5 4.2409999999999998e-01 9.4548158322523896e+00 3.4375659309514139e-01 3.5940137705952413e+00 -1 3 1 +157 1 4 5.2999999999999999e-02 9.2583116405891346e+00 3.1047270099050479e+00 3.2249393706005556e+00 -1 3 1 +84 1 3 -5.5710000000000004e-01 1.0860449850998783e+01 1.8390420666843914e+00 7.2664590974619419e+00 2 1 -1 +187 1 4 5.2999999999999999e-02 8.8040283707490978e+00 6.5318717227856320e+00 2.2200586412938259e+00 -1 -2 -2 +358 2 4 5.2999999999999999e-02 1.0789288680348228e+01 7.2887190216926072e+00 6.9080463480399192e+00 -1 2 -3 +188 1 4 5.2999999999999999e-02 9.5728150655844431e+00 5.1755297662578208e+00 2.8888107439049766e+00 -1 -2 -2 +159 1 4 5.2999999999999999e-02 8.5521182710731196e+00 1.8318065668163159e+00 2.2128025843205918e+00 -1 3 1 +181 1 1 -1.5900000000000000e-01 8.5669375723676602e+00 6.5652625664989177e+00 4.3867847139993428e+00 -1 -2 -2 +90 1 5 4.2409999999999998e-01 1.0351176527482956e+01 1.3298946600255865e+00 6.6496081268436509e+00 2 1 -1 +186 1 4 5.2999999999999999e-02 8.9886695489356327e+00 5.9270215001901549e+00 5.1821787706155886e+00 -1 -2 -2 +155 1 2 2.7000000000000000e-02 8.1297084214431514e+00 1.5488106836073001e+00 4.2386208013496480e+00 -1 3 1 +182 1 2 2.7000000000000000e-02 9.3636971153506572e+00 6.2593357586336422e+00 3.1088087571604683e+00 -1 -2 -2 +286 2 4 5.2999999999999999e-02 9.6156947581261605e+00 -5.2528073204852199e-01 1.5807267348061322e+00 0 1 1 +183 1 3 -5.5710000000000004e-01 1.0599604690095415e+01 6.9452888928753209e+00 3.1556963993367440e+00 -1 -2 -2 +154 1 1 -1.5900000000000000e-01 8.3884016008613145e+00 2.4800578312300829e+00 3.0742119330435669e+00 -1 3 1 +360 2 5 4.2409999999999998e-01 1.1682950857303588e+01 6.7739609598953354e+00 4.9143894816802547e+00 -1 2 -3 +161 1 4 5.2999999999999999e-02 8.0448263132971327e+00 2.0669426534919357e+00 5.1833968971051210e+00 -1 3 1 +68 1 4 5.2999999999999999e-02 7.9890058400855137e+00 4.7266528420751328e+00 9.1568699554188058e+00 0 0 0 +64 1 1 -1.5900000000000000e-01 8.1337466227446775e+00 5.7724283884148102e+00 9.4789775799576059e+00 0 0 0 +69 1 4 5.2999999999999999e-02 8.1362299705628942e+00 5.8433405236914187e+00 1.0532941226716533e+01 0 0 0 +87 1 4 5.2999999999999999e-02 1.0437505674805731e+01 2.0235424690614292e+00 1.0658303865850529e+01 2 1 -1 +134 1 4 5.2999999999999999e-02 8.8686515114585127e+00 5.5085497046735119e+00 1.5092875532655620e+01 -1 -2 0 +88 1 4 5.2999999999999999e-02 9.2107393172120027e+00 1.6285147361338947e+00 8.5146995672153114e+00 2 1 -1 +127 1 1 -1.5900000000000000e-01 7.9586423270215265e+00 3.6715812631622109e+00 1.4333087259446444e+01 -1 -2 0 +131 1 4 5.2999999999999999e-02 8.7293627937132676e+00 3.1913899004533977e+00 1.3750122532180828e+01 -1 -2 0 +89 1 4 5.2999999999999999e-02 1.0511084372663500e+01 4.8473741595420061e-01 8.8106454173645403e+00 2 1 -1 +82 1 1 -1.5900000000000000e-01 1.0872532076313679e+01 2.3351996212656418e+00 9.6711022465678553e+00 2 1 -1 +133 1 4 5.2999999999999999e-02 8.6954730331877634e+00 5.4481175624070737e+00 1.3273569911478313e+01 -1 -2 0 +83 1 2 2.7000000000000000e-02 1.0334154504095057e+01 1.5046661317926047e+00 8.5331421042855577e+00 2 1 -1 +85 1 4 5.2999999999999999e-02 1.0836905132301272e+01 3.3791026952598200e+00 9.5680950327833418e+00 2 1 -1 +231 1 4 5.2999999999999999e-02 1.1193391168936675e+01 -3.6222571376251050e-01 1.3206024260148506e+01 2 1 0 +67 1 4 5.2999999999999999e-02 9.1182231186361129e+00 6.0363565583719865e+00 9.2424750196608692e+00 0 0 0 +128 1 2 2.7000000000000000e-02 8.1646087054089840e+00 5.1999502949935303e+00 1.4270674434984441e+01 -1 -2 0 +130 1 4 5.2999999999999999e-02 8.0157387519909058e+00 3.3420906546111819e+00 1.5399718239038574e+01 -1 -2 0 +212 1 4 5.2999999999999999e-02 8.9413552386928501e+00 1.0873406532563159e+01 6.4848473125074086e+00 -1 0 3 +335 2 2 2.7000000000000000e-02 1.0104160364079160e+01 1.0148714945846796e+01 9.9485732076950839e-01 1 0 1 +313 2 4 5.2999999999999999e-02 1.1373710986111558e+01 1.0826262771757030e+01 5.4604529115855147e+00 1 -2 3 +339 2 4 5.2999999999999999e-02 1.0966038521771825e+01 8.2970753530771475e+00 3.2905956176891982e-01 1 0 1 +334 2 1 -1.5900000000000000e-01 1.0300433393363313e+01 9.0929013171688862e+00 -6.7207675823449553e-02 1 0 1 +307 2 1 -1.5900000000000000e-01 1.1172006421546584e+01 1.3010003140525077e+01 5.6119631267625190e+00 1 -2 3 +310 2 4 5.2999999999999999e-02 1.1170615156688815e+01 1.3861804905086363e+01 4.9118389519761729e+00 1 -2 3 +341 2 4 5.2999999999999999e-02 1.0996823692593932e+01 1.0755499842146008e+01 1.0246601944509077e+00 1 0 1 +342 2 5 4.2409999999999998e-01 9.6594509136544175e+00 1.0237981529921973e+01 2.8311987831730652e+00 1 0 1 +281 2 2 2.7000000000000000e-02 9.2852346868354196e+00 1.4660954137905181e+01 1.4740356341659164e+00 0 0 1 +336 2 3 -5.5710000000000004e-01 9.6634070651559156e+00 9.4985749596345634e+00 2.2174733182891742e+00 1 0 1 +282 2 3 -5.5710000000000004e-01 1.0181394125142759e+01 1.3994791709275203e+01 2.3283384468989299e+00 0 0 1 +208 1 1 -1.5900000000000000e-01 8.4428393914839539e+00 9.9830386812442278e+00 6.7282728674099328e+00 -1 0 3 +312 2 4 5.2999999999999999e-02 1.0187223560933251e+01 1.2998586996252195e+01 6.0705343473749744e+00 1 -2 3 +309 2 3 -5.5710000000000004e-01 1.0212419317309230e+01 1.1570313964224166e+01 4.0428159912660435e+00 1 -2 3 +340 2 4 5.2999999999999999e-02 9.2206354367878944e+00 1.0769604570078714e+01 7.3065016536788097e-01 1 0 1 +213 1 4 5.2999999999999999e-02 9.2088602619228475e+00 9.1887682621283879e+00 6.8062696825812727e+00 -1 0 3 +322 2 4 5.2999999999999999e-02 8.5414502958772935e+00 1.4373914795052688e+01 6.0240397039661362e+00 -1 0 1 +338 2 4 5.2999999999999999e-02 9.3100969669360012e+00 8.6084285765921731e+00 -1.9732781156530022e-01 1 0 1 +308 2 2 2.7000000000000000e-02 1.1368826037920297e+01 1.1722874837845604e+01 4.8839720472104045e+00 1 -2 3 +280 2 1 -1.5900000000000000e-01 7.9100230543701278e+00 1.4495552649668136e+01 2.0656147345365556e+00 0 0 1 +315 2 5 4.2409999999999998e-01 1.0223759793906179e+01 1.2472291845226792e+01 3.7266616684814000e+00 1 -2 3 +185 1 4 5.2999999999999999e-02 8.7010797734007355e+00 7.5330944565223863e+00 4.7445037809920647e+00 -1 -2 -2 +288 2 5 4.2409999999999998e-01 1.1037834392256393e+01 1.4383626577469434e+01 2.1750152528548177e+00 0 0 1 +189 1 5 4.2409999999999998e-01 1.0399385084476208e+01 7.7977100250299483e+00 2.7463815577788830e+00 -1 -2 -2 +215 1 4 5.2999999999999999e-02 7.9247834571607578e+00 9.7940076374838476e+00 4.6589118344492171e+00 -1 0 3 +285 2 4 5.2999999999999999e-02 7.9374478933061132e+00 1.4664376421306429e+01 3.1443210002633526e+00 0 0 1 +287 2 4 5.2999999999999999e-02 9.4475213530747624e+00 1.4394818965961173e+01 4.0715441598515034e-01 0 0 1 +14 2 4 5.2999999999999999e-02 9.2744773126424391e+00 1.3041583386685758e+01 1.4829102674994379e+01 2 0 1 +50 1 4 5.2999999999999999e-02 8.9511841416338171e+00 1.1149882010467024e+01 1.1518130386087744e+01 2 -1 0 +211 1 4 5.2999999999999999e-02 7.9841341499645138e+00 9.9478538319266274e+00 7.7551558470045023e+00 -1 0 3 +27 1 5 4.2409999999999998e-01 9.5778059962744386e+00 1.3380252472495224e+01 1.0392632803111699e+01 -2 -2 0 +46 1 1 -1.5900000000000000e-01 8.1377428110186649e+00 1.0734307356023416e+01 1.0871864890808123e+01 2 -1 0 +16 2 4 5.2999999999999999e-02 9.0958395063572333e+00 1.4677675434113384e+01 1.3100540777642989e+01 2 0 1 +20 1 2 2.7000000000000000e-02 1.1486050058113634e+01 1.3448671764521855e+01 9.6941184287369140e+00 -2 -2 0 +10 2 1 -1.5900000000000000e-01 8.4034399470603418e+00 1.2986785017556105e+01 1.4116063049392627e+01 2 0 1 +48 1 3 -5.5710000000000004e-01 7.8176460599725628e+00 1.3096523745692528e+01 1.0179362131845584e+01 2 -1 0 +21 1 3 -5.5710000000000004e-01 1.0486120852569254e+01 1.3701110052369428e+01 1.0748632119034456e+01 -2 -2 0 +320 2 4 5.2999999999999999e-02 8.4762642403205000e+00 1.5433181211268197e+01 8.1225259219123451e+00 -1 0 1 +239 1 4 5.2999999999999999e-02 8.0921486339998445e+00 8.5588314855595549e+00 1.3997594094922059e+01 0 2 -1 +15 2 4 5.2999999999999999e-02 8.7855773515964763e+00 1.2470303352594167e+01 1.3265177102139468e+01 2 0 1 +51 1 4 5.2999999999999999e-02 8.5747158993971162e+00 1.0258555392933532e+01 1.0007864790145044e+01 2 -1 0 +25 1 4 5.2999999999999999e-02 1.1117426557390107e+01 1.3976278312291045e+01 8.7782620117506998e+00 -2 -2 0 +234 1 5 4.2409999999999998e-01 1.1507715801073132e+01 1.3711706669284597e+01 1.2378470937186247e+01 2 0 0 +11 2 2 2.7000000000000000e-02 8.1278901551229090e+00 1.4394512982111573e+01 1.3532051932348317e+01 2 0 1 +238 1 4 5.2999999999999999e-02 7.7993210603751839e+00 1.0255894128363215e+01 1.4024668755424017e+01 0 2 -1 +24 1 4 5.2999999999999999e-02 1.0765661970354536e+01 1.1528181975476178e+01 8.9540971975702899e+00 -2 -2 0 +79 1 4 5.2999999999999999e-02 1.1529429124800735e+01 1.0224181721684964e+01 1.2665962898851596e+01 0 1 1 +337 2 4 5.2999999999999999e-02 1.0725597967549060e+01 9.5137235168461611e+00 1.5289054709435218e+01 1 0 0 +19 1 1 -1.5900000000000000e-01 1.1566583440338508e+01 1.1964988075382864e+01 9.5284817273660476e+00 -2 -2 0 +17 2 4 5.2999999999999999e-02 8.0834893196162341e+00 1.5068108455576365e+01 1.4393562219348881e+01 2 0 1 +78 1 4 5.2999999999999999e-02 1.1396072236163544e+01 7.9852389235702947e+00 1.3633273541956022e+01 0 1 1 +13 2 4 5.2999999999999999e-02 7.6730564887009320e+00 1.2411615031527756e+01 1.4644593824838653e+01 2 0 1 +49 1 4 5.2999999999999999e-02 7.6413954112068021e+00 9.9062847935751428e+00 1.1431624352499037e+01 2 -1 0 +141 1 4 5.2999999999999999e-02 1.2807542939117589e+01 2.4554368769571724e+00 5.2034920364338362e+00 0 -1 0 +218 1 2 2.7000000000000000e-02 1.2922682523640390e+01 4.6248710125357109e+00 5.2480200640222741e-01 -3 0 0 +118 1 1 -1.5900000000000000e-01 1.4060405916454187e+01 -5.9880662762357106e-01 5.7171738009647575e+00 1 0 -1 +139 1 4 5.2999999999999999e-02 1.3105809313523743e+01 3.6237994415089139e+00 3.8361473304841587e+00 0 -1 0 +140 1 4 5.2999999999999999e-02 1.1933948919328554e+01 4.0015455353570237e+00 4.9684670082131062e+00 0 -1 0 +1 1 1 -1.5900000000000000e-01 1.3149470704018125e+01 8.6947582243124732e-01 1.0048237366907846e+00 -2 0 2 +2 1 2 2.7000000000000000e-02 1.3152752968487757e+01 3.4841627622548565e-01 2.4344534889241083e+00 -2 0 2 +8 1 4 5.2999999999999999e-02 1.4209450312424767e+01 3.5203505571627369e-01 2.8542054120881430e+00 -2 0 2 +136 1 1 -1.5900000000000000e-01 1.2879507173855917e+01 3.5223740316256666e+00 4.8610165641351495e+00 0 -1 0 +138 1 3 -5.5710000000000004e-01 1.4551351354126886e+01 5.4100851226597850e+00 4.9528066115848484e+00 0 -1 0 +142 1 4 5.2999999999999999e-02 1.4809736318867099e+01 3.5251913591581019e+00 5.5872226214937903e+00 0 -1 0 +137 1 2 2.7000000000000000e-02 1.4023064292283340e+01 4.2688763281035005e+00 5.5611221086662903e+00 0 -1 0 +4 1 4 5.2999999999999999e-02 1.3631805132609127e+01 8.3407379247046665e-02 3.9203711154149423e-01 -2 0 2 +144 1 5 4.2409999999999998e-01 1.3970996198238410e+01 6.0988483237499755e+00 5.2493130945681852e+00 0 -1 0 +224 1 4 5.2999999999999999e-02 1.2548442032112472e+01 3.6719444300055128e+00 8.7879497708987508e-01 -3 0 0 +6 1 4 5.2999999999999999e-02 1.2023865404691659e+01 8.3370174423779186e-01 7.2138847317049959e-01 -2 0 2 +123 1 4 5.2999999999999999e-02 1.3072642615265963e+01 -1.3867566268486931e-01 5.5049625114743757e+00 1 0 -1 +5 1 4 5.2999999999999999e-02 1.3593672295527497e+01 1.8453264668440030e+00 9.1203944463628428e-01 -2 0 2 +219 1 3 -5.5710000000000004e-01 1.1961902372417345e+01 5.7282389469267425e+00 6.5177701142174294e-01 -3 0 0 +119 1 2 2.7000000000000000e-02 1.5235360194708083e+01 4.1668267835651651e-01 5.9210554956527766e+00 1 0 -1 +124 1 4 5.2999999999999999e-02 1.5369651818655491e+01 7.5052674983158729e-01 6.9653773203976943e+00 1 0 -1 +354 2 3 -5.5710000000000004e-01 1.2302143964834610e+01 7.2438216375881730e+00 5.4436636318356912e+00 -1 2 -3 +225 1 5 4.2409999999999998e-01 1.1757826313121214e+01 5.8749084270058498e+00 1.5960111287329157e+00 -3 0 0 +223 1 4 5.2999999999999999e-02 1.3660628470319974e+01 4.7351083583035862e+00 1.3183715610385653e+00 -3 0 0 +125 1 4 5.2999999999999999e-02 1.5013703127136942e+01 1.2536320201143152e+00 5.1465613471915601e+00 1 0 -1 +7 1 4 5.2999999999999999e-02 1.2463909127211082e+01 9.2546070180960860e-01 2.9636479408208944e+00 -2 0 2 +143 1 4 5.2999999999999999e-02 1.3887273433286534e+01 4.5345399243448945e+00 6.6282330370820883e+00 0 -1 0 +353 2 2 2.7000000000000000e-02 1.1924994232584016e+01 7.2473158304682386e+00 6.8385685032726613e+00 -1 2 -3 +269 1 4 5.2999999999999999e-02 1.5760963614066590e+01 6.1149410144111389e+00 2.5665272817650129e+00 2 2 1 +220 1 4 5.2999999999999999e-02 1.4050979373717606e+01 3.4721032940854668e+00 -8.0500015760591126e-01 -3 0 0 +379 3 8 5.2999999999999999e-02 1.4422253808943157e+01 4.7755601995450880e-01 9.0131721386370547e+00 -7 -4 0 +374 3 8 5.2999999999999999e-02 1.5282789153056640e+01 2.6971693083434243e+00 1.3382477577499159e+01 -7 -4 0 +229 1 4 5.2999999999999999e-02 1.2568162779191592e+01 5.3565251073131259e-01 1.3612780050418687e+01 2 1 0 +221 1 4 5.2999999999999999e-02 1.3980879245655803e+01 5.1405074199645453e+00 1.4947334656431547e+01 -3 0 -1 +377 3 8 5.2999999999999999e-02 1.5342314611375290e+01 2.4272092933630951e+00 1.0287055089055594e+01 -7 -4 0 +222 1 4 5.2999999999999999e-02 1.2569294960080246e+01 4.0126240603752654e+00 1.4678821633013927e+01 -3 0 -1 +366 3 7 -1.0600000000000000e-01 1.4907421829403109e+01 2.0737780571536568e-01 9.9727558341105738e+00 -7 -4 0 +378 3 8 5.2999999999999999e-02 1.4099917061306339e+01 1.6831154031233382e+00 1.1300514895115835e+01 -7 -4 0 +365 3 7 -1.0600000000000000e-01 1.5104958425665245e+01 1.4370035127949508e+00 1.0883575764848668e+01 -7 -4 0 +60 1 4 5.2999999999999999e-02 1.4960706699763765e+01 6.3592639426594921e+00 8.5878582532463899e+00 1 -1 1 +86 1 4 5.2999999999999999e-02 1.1951461103754745e+01 2.1240760136385064e+00 9.8020955150870126e+00 2 1 -1 +359 2 4 5.2999999999999999e-02 1.2266432982927657e+01 6.3374402052760130e+00 7.3355177721679734e+00 -1 2 -3 +226 1 1 -1.5900000000000000e-01 1.2092557771867018e+01 -4.4058942212034891e-01 1.3832368935492422e+01 2 1 0 +230 1 4 5.2999999999999999e-02 1.1880435061270809e+01 -4.9671921191360158e-01 1.4975844498078315e+01 2 1 0 +380 3 8 5.2999999999999999e-02 1.4296726531360537e+01 -4.8266680296645109e-01 1.0490739133385251e+01 -7 -4 0 +217 1 1 -1.5900000000000000e-01 1.3411949716394872e+01 4.3316903790264876e+00 1.5398271728315025e+01 -3 0 -1 +314 2 4 5.2999999999999999e-02 1.2299417855346718e+01 1.1713394888766972e+01 4.3081085415416318e+00 1 -2 3 +247 1 4 5.2999999999999999e-02 1.4654482499255554e+01 1.0974355276554197e+01 6.7095448611658410e+00 -1 1 1 +250 1 4 5.2999999999999999e-02 1.5512852559359438e+01 1.1354554794818975e+01 4.5154758672460096e+00 -1 1 1 +3 1 3 -5.5710000000000004e-01 1.2599072026201753e+01 1.5278349783992885e+01 2.6282263996813389e+00 -2 -1 2 +175 1 4 5.2999999999999999e-02 1.4668265160764861e+01 9.7706318123258811e+00 3.1661363643506784e+00 0 1 2 +350 2 4 5.2999999999999999e-02 1.5527984845343283e+01 1.2407974585850965e+01 -4.7821588353246952e-01 0 -2 -1 +9 1 5 4.2409999999999998e-01 1.3280941972757887e+01 1.4631525462730986e+01 2.2959924614257070e+00 -2 -1 2 +180 1 5 4.2409999999999998e-01 1.3753041533545819e+01 9.7973349678797614e+00 -3.0914039370882895e-01 0 1 2 +351 2 5 4.2409999999999998e-01 1.3586376685028643e+01 1.2288367637811668e+01 1.0056142870049534e+00 0 -2 -1 +176 1 4 5.2999999999999999e-02 1.4509116049774622e+01 8.0607693121531625e+00 3.3365139371424846e+00 0 1 2 +172 1 1 -1.5900000000000000e-01 1.4159352495889458e+01 8.9164939456746737e+00 2.8315288087691428e+00 0 1 2 +345 2 3 -5.5710000000000004e-01 1.4119071248273837e+01 1.3097712323158357e+01 1.0357972193739493e+00 0 -2 -1 +174 1 3 -5.5710000000000004e-01 1.3946635315224846e+01 9.9013619893655260e+00 6.6006290858625727e-01 0 1 2 +173 1 2 2.7000000000000000e-02 1.4190061303123382e+01 8.6733464226158148e+00 1.3176659917913480e+00 0 1 2 +122 1 4 5.2999999999999999e-02 1.4362811931519470e+01 1.5057677346769777e+01 4.8449893339358949e+00 1 -1 -1 +177 1 4 5.2999999999999999e-02 1.3067773671883565e+01 9.0251145366823451e+00 3.1082414307324071e+00 0 1 2 +178 1 4 5.2999999999999999e-02 1.3360545655758596e+01 7.9852953967359674e+00 1.0518669139106946e+00 0 1 2 +357 2 4 5.2999999999999999e-02 1.3599195301422739e+01 8.4558323403678575e+00 7.2425256239106552e+00 -1 2 -3 +179 1 4 5.2999999999999999e-02 1.5162628868630680e+01 8.2860510820948559e+00 1.0313553716859654e+00 0 1 2 +244 1 1 -1.5900000000000000e-01 1.5244052112169854e+01 1.1832766779177508e+01 6.4278248841079009e+00 -1 1 1 +311 2 4 5.2999999999999999e-02 1.1889521383550157e+01 1.3185764261632503e+01 6.4728627500766445e+00 1 -2 3 +248 1 4 5.2999999999999999e-02 1.4627330280703411e+01 1.2643291329978981e+01 6.0715998238158315e+00 -1 1 1 +121 1 4 5.2999999999999999e-02 1.3861050260147465e+01 1.4940027437464387e+01 6.5310221227939955e+00 1 -1 -1 +356 2 4 5.2999999999999999e-02 1.1980757203615767e+01 9.3258625038534326e+00 6.9042809693156659e+00 -1 2 -3 +344 2 2 2.7000000000000000e-02 1.5472162779288194e+01 1.2693045238408656e+01 6.2906225554624129e-01 0 -2 -1 +80 1 4 5.2999999999999999e-02 1.3216957923494238e+01 9.9746799991140858e+00 1.2283437262940408e+01 0 1 1 +292 2 4 5.2999999999999999e-02 1.4663085140970523e+01 1.1727584020111706e+01 1.1186967026437744e+01 -2 2 1 +294 2 4 5.2999999999999999e-02 1.5161799592658738e+01 1.3347965104722665e+01 1.1273083458468051e+01 -2 2 1 +77 1 4 5.2999999999999999e-02 1.2439835294385553e+01 7.8110679930953211e+00 1.2260222769269959e+01 0 1 1 +61 1 4 5.2999999999999999e-02 1.5156529789136417e+01 8.2702978219429024e+00 1.0281453254447523e+01 1 -1 1 +74 1 2 2.7000000000000000e-02 1.2469270240933977e+01 9.7870256503806417e+00 1.3043148975625643e+01 0 1 1 +249 1 4 5.2999999999999999e-02 1.5750161213976483e+01 1.2111740515507130e+01 7.4153952526215150e+00 -1 1 1 +233 1 4 5.2999999999999999e-02 1.3165859382332435e+01 1.4882187658660389e+01 1.2177657472418893e+01 2 0 0 +23 1 4 5.2999999999999999e-02 1.2452055085946672e+01 1.1569133567807077e+01 9.0282108538507249e+00 -2 -2 0 +352 2 1 -1.5900000000000000e-01 1.2519908332064670e+01 8.4759307890289435e+00 7.4619883745485662e+00 -1 2 -3 +232 1 4 5.2999999999999999e-02 1.3865242514022725e+01 1.4525192960604228e+01 1.3778863486573222e+01 2 0 0 +227 1 2 2.7000000000000000e-02 1.2889961231112245e+01 1.4705115534228161e+01 1.3268734015123606e+01 2 0 0 +75 1 3 -5.5710000000000004e-01 1.2881055065673916e+01 1.0593490018993428e+01 1.4134348807228916e+01 0 1 1 +73 1 1 -1.5900000000000000e-01 1.2370217893393047e+01 8.3058465008733666e+00 1.3263708278356461e+01 0 1 1 +228 1 3 -5.5710000000000004e-01 1.2152013457181216e+01 1.3451044734107516e+01 1.3165636351688693e+01 2 0 0 +26 1 4 5.2999999999999999e-02 1.2441257470700481e+01 1.3948431690177218e+01 1.0024370950041961e+01 -2 -2 0 +81 1 5 4.2409999999999998e-01 1.2948290886100338e+01 1.1513083643048551e+01 1.3803976352571391e+01 0 1 1 +355 2 4 5.2999999999999999e-02 1.2353364642259017e+01 8.5794222162755176e+00 8.5270648840978698e+00 -1 2 -3 +289 2 1 -1.5900000000000000e-01 1.5575390175825060e+01 1.2338564703995541e+01 1.1161060441308058e+01 -2 2 1 +76 1 4 5.2999999999999999e-02 1.3166339896315861e+01 7.7999082619664470e+00 1.3815652908080795e+01 0 1 1 +22 1 4 5.2999999999999999e-02 1.1753858593249781e+01 1.1430885221468802e+01 1.0497300967152034e+01 -2 -2 0 + +Velocities + +266 1.8936512536671540e-04 1.0386143507911384e-02 2.8772843261361550e-02 +369 -4.2225656215993855e-02 1.5375937686548003e-02 -4.0778809048515304e-03 +262 -3.8344180957968032e-03 -6.2719017960211206e-04 3.4111673247650539e-03 +32 -2.0281931720253919e-02 -5.7943788544792913e-03 4.1819442697626115e-03 +109 4.8593525608156725e-03 -1.3845750582790492e-03 8.5035329636003985e-03 +368 -2.0545646629227362e-02 1.6663517904503808e-02 4.4681851482782165e-03 +265 -3.2106350828211734e-02 -7.6256913884020497e-03 5.6790417898946637e-03 +33 2.5193122895226433e-02 1.9014759540613973e-02 5.6665810043671216e-03 +263 1.1973078431465204e-03 -2.2157072455718046e-03 -4.6779681374755624e-03 +39 1.6629034431053439e-03 -3.2001997617674680e-03 -1.7824201312147032e-03 +112 -2.5310691518209756e-02 1.0553930301412336e-02 -9.1975080739527641e-03 +120 1.4887331491330040e-03 5.2453996462116202e-03 -2.9346712305252477e-04 +264 4.3452210471030747e-03 -3.7525008442697559e-03 -6.6132681728344519e-04 +270 1.5866805389547864e-03 -2.6212778480186105e-02 2.1291457454397610e-02 +267 -2.8371617505925758e-02 -2.8610824882808913e-02 3.1365323987913980e-02 +268 6.7417480521994380e-03 4.9718757701798328e-03 -1.4744220350319311e-03 +45 -1.2397999838913539e-02 -7.9505432752355904e-03 5.4733500873235920e-03 +31 1.0554131135050070e-02 -1.1486380675871620e-02 1.8654599609518378e-02 +126 2.5020177654302502e-02 4.1593094888217599e-03 -8.0094970153350639e-03 +28 6.1254969165619429e-03 7.9225147293273557e-03 -1.2266518154058159e-02 +114 -5.5608879607977803e-03 2.0298456430731644e-02 -1.0491998213308092e-02 +273 -2.8780066817789794e-04 2.8515667929187249e-03 2.0063673848983057e-03 +258 -1.1033274213795873e-02 -1.1879020226196708e-02 1.5305525061954444e-02 +37 -3.3673184647958938e-04 -2.8972225563497541e-03 -2.3938571177920618e-03 +38 -5.6680762919802865e-03 -8.1865581186607670e-03 -7.8647765095548624e-05 +41 -1.1247776926372039e-02 -6.9615651926717287e-03 1.5781846223914348e-02 +257 1.2560574113038785e-02 7.0029804079747232e-03 -2.3922417038415673e-03 +42 1.2877391782319881e-02 1.6527063945771598e-02 -2.1189633116976317e-02 +370 1.0559304198488190e-02 -3.8950112428781956e-02 3.8850681568369191e-03 +40 1.4421769883483612e-02 -1.5292940562438663e-02 5.1919509143647765e-03 +375 -6.9428482277299588e-03 -1.9213923367949613e-02 2.1371620941533484e-02 +376 2.8869991193796667e-02 -9.1581597852474321e-03 2.9403817076780019e-03 +373 7.9903095169662022e-04 -6.4897009371990208e-04 6.7319596201710101e-03 +372 2.1406721014398861e-02 1.5590105862031521e-02 -2.2925100185724481e-02 +371 -2.8155788733260066e-03 1.0392942592637872e-02 -2.0109747470955949e-02 +367 3.0493656279418201e-03 2.1310941643606809e-03 2.7858743021052469e-03 +361 7.3223236062869663e-03 1.4845580021330945e-03 -8.5000357036892028e-04 +362 -9.3917073014821578e-04 1.7416087536355606e-03 -3.9340906251708078e-03 +58 -1.6566303484302214e-02 1.0234669989522003e-02 2.3179712518987847e-03 +253 2.8748322196189167e-03 -2.5944275430198390e-03 3.2623438450020883e-03 +364 2.4550359345392983e-03 -1.9703406528173112e-03 2.2481055537616292e-03 +363 5.2814138825792809e-03 6.1016678998494989e-05 3.0054953557639638e-03 +55 -2.5774732454156711e-03 3.6838974762524331e-03 -3.4372374753458305e-03 +43 6.7185043167847991e-03 1.5713496515463193e-02 1.6384083432981790e-02 +44 -2.2262679345126601e-02 2.5063064220394771e-02 5.0600661263548331e-03 +256 -2.1722622133352472e-02 2.2148361693769352e-03 -2.2341408980985356e-03 +383 -2.1949227664423202e-02 -6.1542628754688968e-03 5.5808660861834058e-04 +59 5.9526007816247568e-03 -1.8462071587261656e-02 5.5252825097831830e-03 +259 3.3417912514708435e-03 2.4209287024892428e-02 5.0370547766681100e-03 +260 -2.2113714705988944e-02 -7.4866415523439480e-03 1.3328395942304460e-02 +246 -1.3190411338701101e-03 4.6917788737982540e-03 -6.5458591292830452e-04 +194 3.9585200488565092e-03 -2.4828114208643230e-02 1.9320702426413011e-02 +306 2.6776634000939534e-02 -1.6558244688795850e-02 -7.1091338056283454e-03 +169 5.3615489147791654e-03 -3.6687545366993310e-03 8.0126869815119236e-03 +29 -5.9389354070836448e-03 -1.9386983905644913e-03 -1.4400109123018500e-03 +347 1.0090613989544629e-02 -3.3788173323256749e-03 -1.2114802284464226e-02 +245 5.6951699250683378e-03 -1.1632886667384735e-02 -3.3714466640511042e-03 +346 6.6721984932859380e-03 -2.3287934714730604e-02 1.4712503187496893e-02 +105 1.2446703458113665e-02 -1.5346870298872505e-02 -4.3502583058042395e-02 +190 -4.3291164836933163e-03 -8.7992349459955366e-03 -8.3435631051371958e-03 +252 -1.5315587372997964e-02 -7.5308993390653259e-03 1.8818755480478185e-02 +195 -1.2271693957806069e-02 -1.9463391059003292e-02 -3.9824481274834310e-02 +193 -1.2694924426858809e-02 -1.5940361837868254e-02 5.4444766394936214e-03 +251 7.4871523322245061e-03 2.5187126485764218e-02 -1.4228616454333612e-02 +113 1.1179444565599968e-02 2.0389042645383047e-03 4.4478662349386388e-03 +35 6.6620438997363786e-03 -5.0124458727132132e-03 8.5556499591691385e-03 +34 3.6433519193539120e-02 4.2179498901204905e-02 -1.3429470500617120e-02 +300 -7.4904626117884337e-04 -5.6127967844407233e-04 -4.6977490741481392e-03 +348 2.9858073847648513e-02 8.3658181257103819e-03 1.7314720975101221e-03 +104 -1.8527014742383410e-02 1.8755447045601728e-03 -3.2145011253408677e-03 +343 -1.9999791867733128e-03 -1.2440969908437953e-02 4.5321178044979062e-03 +198 1.2566826852983774e-03 2.7696536855670137e-03 1.3254341516643920e-02 +349 8.3287234189632891e-03 -8.0401807095707781e-03 4.4232087926196510e-03 +381 -3.8776043099671489e-02 3.5865652172264929e-02 -1.1395482920835585e-02 +62 -5.7115567787604452e-04 3.6426323314265908e-03 2.2278991261615200e-02 +165 -5.3120394119590350e-04 -6.7502809385720916e-04 -1.6970989036856510e-03 +296 1.4991339651612111e-03 4.1366655832248914e-03 4.2839919291317106e-02 +57 -9.6096965139561442e-03 1.5466099089024312e-03 -3.8845808858066948e-03 +94 -5.8079984818782552e-03 -3.1041161013387946e-03 1.6143454781161765e-02 +291 -3.3844378452774953e-03 -5.2748111270498497e-03 4.9360265257518961e-05 +304 3.9848758999260500e-03 -3.4240725154086923e-02 7.9505692819114866e-03 +297 -3.6091617232930449e-03 1.3840425131624761e-02 -4.3315599005410918e-03 +63 -1.6744025620820401e-02 -1.4197416041372278e-02 4.4006788658492273e-03 +168 -1.2675285653039417e-02 -1.2613470560220880e-02 -1.1703784877342898e-02 +56 1.8909335340692752e-04 4.7753383995033580e-03 -3.4171750499867354e-03 +93 3.3867941701345061e-03 6.9484584077674737e-03 -2.3083363797983268e-04 +103 -2.9291297400358674e-02 4.0102391512003137e-04 -5.5384680298956645e-03 +99 -1.1063819524518598e-03 -1.4914570151567230e-02 2.5467576805029476e-02 +290 9.3961508808479040e-03 3.7726529397140245e-03 -4.4162118861462890e-05 +163 2.0933959385821175e-03 -1.0752419146721789e-03 2.9613892997085614e-03 +295 8.0886333615966810e-03 -1.6850969761311119e-02 8.5078432877886290e-03 +164 -4.6823177178576848e-03 5.7134981138482496e-04 -4.7865260128847802e-03 +167 -2.9379627191847345e-02 -2.4666411582149744e-02 -1.1781378114705317e-03 +98 6.6425168231090351e-03 -1.8512732071780873e-02 2.2523623091318796e-02 +170 5.3189161547112862e-03 -1.3547226471603214e-02 2.6518438799820080e-02 +166 -9.0367756446463905e-03 1.5654551684867596e-02 2.3926515948342910e-02 +301 1.2201975735135607e-02 9.5496091538419224e-03 7.8538224404563622e-03 +92 1.6158535486074748e-03 -4.6251578297577665e-04 -2.2666379251720810e-03 +171 2.3048179352363899e-03 -7.4203906453994351e-03 1.2709018471100385e-02 +293 9.2945720755842828e-03 5.4670591226524123e-03 1.1058575240949790e-03 +382 -1.1815858001334410e-02 -1.1416216311361988e-02 1.4755655657950164e-03 +100 -6.1419931344806975e-03 -1.1160229968810856e-03 1.5348167621421394e-03 +319 3.5502978216529688e-02 -7.3187452329209609e-03 -3.5822943706291216e-02 +153 1.1993653130318447e-04 6.4216274783857651e-03 1.6305445219362738e-02 +329 -6.9958848814019011e-03 1.8777970872521851e-02 2.7999302166868086e-03 +152 -1.6016991392231464e-02 1.6399453101869080e-02 -3.9846151363857000e-03 +146 -2.5470176149514578e-03 2.4598045257864169e-03 1.6240779500255838e-03 +158 -2.1196771876342588e-02 1.7924503398410403e-02 8.0813714958458734e-03 +148 9.6783179189164591e-03 1.4767278042529145e-02 -1.1520622483192015e-03 +328 3.5985163709307197e-02 2.1295702867848945e-02 1.4145708141660093e-02 +184 2.9987951197217835e-03 -3.2475433365609999e-02 -3.1205354600660852e-02 +272 -8.3936143612015242e-03 -4.3126063121145686e-03 3.1224197646124116e-03 +147 2.8466649974120397e-03 -3.4507686918382467e-03 3.3784677391704792e-03 +327 9.0718006832216590e-04 4.9667035472787530e-03 -1.0213660731533429e-03 +326 -6.2999937974318144e-03 4.4153195910810236e-03 -5.6210665439185414e-03 +110 -8.8800366649654221e-03 5.8749658363989416e-03 4.5140327341124855e-03 +111 2.7212695974215577e-03 -6.4792431805890307e-03 3.3604301458557749e-04 +279 4.8709780597492591e-03 1.1667427945881079e-02 2.2409182194081281e-03 +325 4.0735026809471707e-03 -6.1594344312023881e-03 1.9759397403798051e-03 +278 -8.4216327476297776e-03 -5.8416256155420466e-03 6.3005981890734203e-03 +115 -8.5111610774678773e-03 -8.5714028883075426e-03 -1.5211121285229452e-02 +151 -2.5111222211434913e-03 -1.7438218726608393e-02 -1.2871992373365466e-03 +145 -3.4628000457940520e-03 2.2422417088251963e-03 -5.3194822053057112e-03 +160 -1.4079373055117935e-02 1.3044672124638248e-02 3.1273887564031114e-02 +150 -9.9343962651662603e-03 -9.3793513655717094e-03 -3.9398832203846029e-03 +149 6.1361969123892761e-03 -1.7012279322003759e-02 1.2838823104869761e-02 +277 -1.1790572323618609e-02 -2.0187549205887785e-02 3.3186239712277681e-03 +330 1.7137006595802314e-02 4.4585157501914269e-03 2.2856007624706860e-02 +333 -2.7194871524939716e-02 -5.9045622761693089e-04 3.1918068136950084e-02 +261 -2.2164734800122935e-02 -2.1012948642313736e-03 1.8101246363294760e-02 +200 -1.0468730798737155e-02 -3.8187429442393989e-03 4.1971893643965941e-03 +66 7.9271682097689468e-05 2.3400978561161343e-03 4.2206545491747246e-04 +65 3.5886287993708347e-03 -1.9942254412351973e-03 4.9883459680624895e-03 +255 2.6617801384249537e-03 -4.0683224675665949e-03 1.1063262556618792e-02 +72 -1.3210458806517068e-03 1.6066565513837628e-03 7.7694116809409212e-03 +206 5.6173481183529345e-03 -1.4350724173448674e-02 1.1312878394619929e-02 +135 4.3546446412843616e-02 -2.1173217522768375e-02 -7.0140903294931530e-03 +202 -4.4859191824897320e-04 -1.3448482371122264e-02 1.6582646092569982e-02 +129 4.4751937874907824e-03 -3.8440884903522335e-03 -2.9419014222476308e-03 +132 7.9154511122548083e-03 2.7463145353309435e-02 -3.5784584327767724e-03 +199 3.6474030747581272e-03 -1.7871189669412466e-03 -3.9928975803386439e-03 +201 2.3683804221389646e-03 -1.0348359660032327e-03 1.2755447616457820e-03 +332 -2.9084929710809690e-03 5.2146571077925407e-03 -4.9502772171691875e-04 +204 1.8128775115679438e-02 1.5531913594629498e-02 -1.2791735871676833e-02 +207 7.2037692964837278e-03 1.5113690512175638e-02 7.3636597028109482e-03 +203 5.6654915216951861e-03 1.0535354525140862e-02 8.6340443208452224e-03 +205 1.8261816207674961e-02 -8.2830749047299763e-03 -2.5275481061487414e-03 +70 -1.9609691967777315e-02 2.5211081555091896e-02 -1.8104083249571509e-02 +254 -5.9291106499399326e-04 -3.3209825409203598e-03 -1.2669870425445885e-03 +331 1.5602839563706929e-03 9.1526010107002929e-03 -3.9619175488844723e-03 +284 -4.5901684215871831e-03 3.8003499232125925e-03 -1.2787960859037490e-02 +116 1.5394757748833177e-03 7.1710958691607058e-03 2.5704645341970505e-03 +192 -4.7564894905887563e-03 -2.0855322783822359e-03 -5.8382738781179730e-03 +197 -1.8402298056023590e-02 1.2692438973370447e-02 7.5284384287902309e-03 +117 4.9962164577408404e-03 -1.8044025570810356e-04 3.5578386938241399e-03 +275 -1.4110376906077476e-02 2.4523042160511785e-03 -1.6885138981725972e-02 +323 6.0733499141248223e-03 1.4968629139516212e-02 5.6239462920196588e-03 +209 -1.1030498643521246e-02 7.2628637347931044e-03 -2.0748188870265099e-03 +30 -1.2578521989479016e-03 -3.4059013827492154e-03 -1.2699989559347986e-03 +271 2.0827605046314034e-03 1.8532586217600063e-03 9.6484614142903231e-03 +36 7.5834598158736203e-03 -1.7162349227977929e-02 2.0074387626200854e-02 +274 -9.9282764795701091e-03 -7.7402002348481401e-03 1.4384788925213120e-02 +305 6.6394731834139254e-03 2.8883391628339399e-02 -1.2505417320215146e-02 +210 8.9376221936779898e-04 -8.3183266551022442e-03 -2.5483127163426472e-03 +216 -8.6614396218149276e-03 1.6260259443360851e-02 8.9150613077572365e-03 +324 -1.5542654080858190e-03 -2.8398381931750434e-02 7.6200076736647063e-03 +196 -3.7076721578116298e-02 2.7865693121615922e-03 -1.0370444865611023e-02 +214 -8.5841651984288649e-03 1.1589998969565021e-02 -1.0819505487968039e-02 +191 1.0992863280899761e-03 8.5660211981654659e-04 4.3699242507171413e-03 +317 2.2097590429715781e-03 3.6118544156023657e-03 -6.8814588740716276e-03 +283 2.6206715576576931e-04 -1.8403491495756090e-02 6.9180439053732664e-03 +276 -1.1274892670946024e-02 -4.2087231060356119e-03 -6.9419074056972724e-03 +299 -6.3133341892110135e-04 9.2997968351329324e-03 -2.0272385077742812e-03 +71 1.8185985792021485e-02 -1.0280768764344099e-02 2.7438007153837995e-02 +96 -2.0255688850777925e-02 1.1158544876264141e-02 1.4204338300791528e-03 +108 -7.6429547836941629e-03 -1.8767518398189641e-02 -1.8166288305012428e-02 +54 -1.2976021720829546e-02 1.3462784334149084e-02 1.9734131455219694e-02 +95 1.7679558099171953e-02 -1.0866578826872668e-03 8.1383861891847174e-03 +318 9.6726353874001612e-03 9.1932457383110990e-03 -4.2969020681008965e-03 +52 3.3004953612744978e-03 -1.1448018977679235e-02 -1.6447807210214931e-02 +321 1.9904428504703099e-03 -4.8205436522215190e-03 -1.1476845225803159e-02 +236 -2.5610293597145744e-03 -5.8473005055708722e-03 -1.6109990752345188e-03 +242 -1.9154952105184649e-02 3.9737265650530125e-03 2.3784228107917631e-02 +302 -9.5358045097126282e-03 -8.6084372516691526e-03 -8.4310827896808670e-03 +101 -2.5269446805018300e-03 4.9751812159239356e-04 9.5356342944397337e-04 +102 3.3922990149866253e-04 5.0512843510715118e-03 -2.4731051131371886e-03 +12 2.5674179363697571e-03 2.0864231894370663e-03 3.2760126993113549e-03 +241 6.5658629135166126e-03 -5.4412347258526051e-03 5.6265258815679751e-03 +107 -2.3624228225304793e-02 -1.7117353289468566e-02 -7.7676081417404506e-03 +91 -4.0762418533730757e-03 -4.7047325426538176e-04 -2.3363153614813746e-03 +237 2.4187520177709606e-05 -1.2604631841301116e-03 -9.7414105740997574e-04 +243 -1.4430172893089194e-02 -5.1389129565225147e-03 1.2165868541268204e-02 +106 2.2722860765540757e-02 -2.4874129146643706e-02 -1.9670349015009473e-02 +303 -7.5662270993823418e-03 2.3934274355279562e-03 -3.0234697385675382e-02 +47 -1.2148157846660717e-03 4.1854308888322929e-03 -5.0689868166181673e-03 +53 2.9884402605627426e-03 8.7708830083497013e-03 -5.6938573135943710e-03 +235 -1.0177371889365839e-02 -8.7676276132478675e-04 -1.6049509363622266e-03 +97 4.6793554285356510e-03 -6.9833723748207524e-03 -3.7334161007036959e-02 +298 2.8811620194678714e-03 -6.8481545634073767e-03 -1.5913477574397341e-03 +18 -2.7315192360490542e-02 3.4182753866819184e-03 -1.4164839358755269e-02 +240 7.3888222766139719e-03 1.6719248404578030e-02 1.1347270954421200e-02 +316 -6.9499677164904850e-04 -4.7436695999837708e-03 -1.5075726247384983e-03 +156 6.9670721502402781e-03 3.9237931550023938e-03 -4.0191877016247258e-03 +162 -4.6068673717216506e-03 2.4355204835905885e-02 -7.0116663802169011e-03 +157 2.6147242845130734e-02 -2.7325222722864844e-02 1.2369392941268214e-02 +84 -8.5416410276179010e-04 1.5217311500791185e-03 5.4615750041372129e-03 +187 -2.7184981767306715e-03 2.6493846923265604e-02 3.1611616188655010e-02 +358 8.9133721284889202e-03 7.4651688131370251e-03 -1.0466287962316440e-02 +188 -1.3532433556601997e-02 8.4264852526638842e-04 -4.4328512279614126e-03 +159 3.8187256418394780e-02 8.5919721672857198e-03 2.7632260253626386e-02 +181 1.0937402759524002e-03 5.3262994517555839e-03 -6.6310504235614007e-03 +90 3.8759948635192975e-03 2.1443023719582566e-02 -1.2983038905590600e-02 +186 3.0791547603403646e-03 1.0657518776173554e-02 -3.6666904546941922e-02 +155 7.6878265113045005e-03 1.7361749439581289e-03 4.5632914600029165e-03 +182 -3.2093022103975070e-03 2.6846805942322199e-03 8.9629082375136115e-03 +286 -1.1168688484878618e-02 -4.6998972127028360e-03 -7.6193286637894243e-04 +183 -4.6328323708948686e-03 -5.0078634937834338e-03 7.3999626156873285e-04 +154 -1.1991499224395673e-03 -7.0183963081921121e-04 5.5160879874200999e-03 +360 3.0426312110614178e-02 -5.9327688610432425e-03 -1.0843110966036662e-02 +161 -1.2871661923210195e-02 -1.2009019412900345e-02 1.2679710510423282e-02 +68 1.1229666060158223e-02 4.2139735582062835e-03 5.8444893254308841e-03 +64 -2.4148992100065467e-03 -1.1787729248429290e-03 2.4245364982179605e-03 +69 4.8300312356204028e-03 1.3947586739830968e-03 1.4430439447434598e-02 +87 -3.4626075837474791e-03 -2.4587519392232555e-03 4.2857663065757161e-03 +134 -7.4327796033324877e-04 1.5139825749770288e-02 1.8200248801469074e-02 +88 5.9133796689403110e-03 -3.5885108548188238e-03 -6.6311793357497579e-03 +127 -4.1419306677978798e-03 8.7692095463115811e-03 -8.0628899449957606e-03 +131 6.0864088271922537e-03 3.5223281185729489e-02 5.0154935118478542e-03 +89 7.4623540454842674e-03 1.0144664025209310e-02 -5.7365100988043894e-03 +82 -8.4146774277341465e-05 2.7562850580042371e-03 1.7583009536439767e-03 +133 2.5751908694589942e-02 1.8893879064230457e-02 -1.6635609218285041e-03 +83 1.4937744830500433e-03 -1.0665896216288807e-03 -1.9237312215107840e-03 +85 -3.0183416476836582e-02 7.9979022436093561e-03 5.9444626443654804e-03 +231 -2.1986787123751106e-03 -8.9851360483858243e-03 2.2526281839951465e-02 +67 1.3193073412573133e-02 8.0274966652741572e-03 -1.4920024899750058e-02 +128 7.4891544721280472e-03 2.0733175177074219e-03 -3.6711510234571458e-04 +130 1.8819196124062236e-02 -2.6126091400835993e-02 2.6105093998734043e-02 +212 2.2312290955034841e-02 -2.0886559275323468e-02 -1.4657415668073660e-03 +335 2.5035057825656109e-03 3.8991328463829937e-03 3.5587672257737736e-04 +313 7.4010198769821423e-03 -8.4574127126867994e-03 2.3135000275537995e-02 +339 1.2694134161663999e-02 6.6321164111521180e-03 -6.9945556752842933e-03 +334 -4.0095610897767416e-03 3.6964026934564243e-03 5.3367790113863934e-03 +307 -1.1314218221757801e-02 -1.7730967983808530e-03 5.5044931274150378e-03 +310 1.6272321620477842e-02 -7.5703459968326486e-03 5.6947191261706867e-03 +341 1.7085009595750201e-02 8.5155150658036607e-03 -4.5306135322993775e-02 +342 8.8714645567722766e-03 -2.8694583244926016e-02 1.4198390648792527e-02 +281 4.3292844993974115e-03 -1.3933219620699969e-02 -3.4627757210162636e-03 +336 4.7152144485867013e-03 -7.2313268107302212e-04 1.4656849503433464e-03 +282 -1.3204800693665999e-03 1.7361982596317092e-04 1.0997028452884934e-03 +208 -6.1846176176939913e-04 -1.6783930138003615e-03 5.3463560561422862e-03 +312 -6.3847478205368499e-03 1.4176584830030033e-02 -1.1099731689852960e-03 +309 -1.6475644588897138e-03 2.6078937265139467e-03 1.3949598762433722e-03 +340 -1.7727393065146837e-02 8.6138249032131214e-03 1.0162804207329627e-02 +213 9.6879818573750807e-03 2.7291176306799962e-03 -3.1846569303265494e-03 +322 1.8003479251673469e-03 -2.6884720308748295e-02 2.2092289018516174e-03 +338 1.6273994849650249e-02 -1.7174159573670633e-02 1.7735269875143754e-02 +308 -5.8421615669184193e-04 -6.6854142027768593e-03 -3.4633477054014411e-03 +280 -1.6438905608945518e-03 -8.9072814609721010e-04 1.0862526882290786e-03 +315 -3.8485043958587481e-03 -2.8456791315871052e-03 -1.7569967304999663e-02 +185 1.6625967462149224e-02 -7.8064518291543264e-04 1.9978706907710017e-02 +288 -2.9481122077261009e-02 7.4403176850135703e-03 7.1284895274167240e-03 +189 -1.9738490513956077e-02 -1.6278171483305345e-02 1.6414985183362020e-02 +215 -2.0400917963031309e-02 1.4216474165493250e-04 -1.3334356035070860e-02 +285 3.0788479326892014e-02 1.4295879051105471e-02 9.4363975945071042e-03 +287 -9.6278337454003514e-03 -1.2029940765790247e-02 4.2897077966056801e-03 +14 3.1351165427159697e-02 -9.3564878365097947e-04 -3.1664911875599729e-02 +50 2.8789367434260981e-02 2.2133547939764978e-02 9.2479021000793013e-03 +211 9.0078554726370705e-03 4.0602908254604609e-04 -5.6806918110561936e-04 +27 -2.1223363615609156e-03 7.6229823420640762e-03 -1.1915819768378307e-02 +46 6.1040208394041512e-03 2.3198798963209128e-03 4.3022717346597591e-03 +16 -2.6555952758819543e-02 1.7864002295216841e-02 2.3352208698368105e-03 +20 -8.8049113232354006e-03 4.4766961693207888e-03 -4.0002344397233672e-03 +10 -1.5852406885846890e-03 3.9476543203781599e-03 3.7088018495526347e-03 +48 -3.7740612503466718e-03 1.7424266928443603e-03 6.6289216955981748e-03 +21 3.0017764633722571e-03 8.1184273681314035e-05 3.7492496817532741e-03 +320 3.4253880191009729e-02 -6.9541082253230290e-03 -7.9609474545346195e-03 +239 -1.5668126608608657e-02 -1.0699824262959855e-02 -2.7880678829205249e-02 +15 2.6609846061761044e-02 -2.0481663056863879e-02 7.3406566177361085e-04 +51 1.6126092348175188e-02 -8.6753441660231637e-03 2.7341427978386262e-02 +25 5.0947285402170349e-03 -4.2765776039413548e-04 -1.5157992882676562e-03 +234 1.4482553473564875e-02 3.0943861228778838e-03 -2.6362924905299942e-02 +11 -2.9272832777713204e-03 -4.2811413977952451e-03 4.0534190472020669e-03 +238 1.6692220235267046e-02 -1.4253112589843494e-02 7.4816931452134630e-03 +24 1.1419321703039264e-02 3.1376087882279330e-02 1.6804754313322354e-03 +79 1.2738044432501509e-02 -1.0947604289759595e-03 -4.1823241695646420e-02 +337 -3.4674182573331776e-02 -1.6882201877172411e-02 -4.6224802361164450e-03 +19 7.4807125610346550e-03 -3.4992034711153887e-03 -4.6407799501361948e-03 +17 9.9785716034817423e-03 1.1446485172746702e-02 -2.1603871770692656e-02 +78 -1.3838861724487480e-02 -1.2265930856253568e-02 -3.8076372755180728e-03 +13 -2.0027228410968243e-03 -7.1017726270936445e-03 -2.4429185297392707e-02 +49 4.2327929219302196e-03 -5.2340176328741182e-03 -4.3027155862667430e-03 +141 1.7522445962393021e-02 1.5916063576351925e-03 -1.4349207793431349e-02 +218 4.6692511922231828e-03 7.1823328310579573e-03 -3.8223993201511513e-04 +118 -5.6232826329942458e-03 5.0337685979854130e-03 1.6901433235244124e-03 +139 1.1407654957265279e-02 -2.3995770072645809e-02 -2.3797291356262618e-02 +140 2.5276220067518930e-02 -1.2151513695696109e-02 -1.4070770244612604e-02 +1 3.3974075848362119e-03 1.6054752305633127e-03 1.4358603547938007e-02 +2 8.0286406196640667e-03 2.3172984999708353e-04 -1.6068908960635136e-05 +8 1.9436279275205946e-02 -2.5486557165942968e-02 1.1529496688778616e-02 +136 -1.6520081273617398e-03 1.8220014281565020e-03 -1.8753235638681008e-04 +138 -1.3434770223162706e-03 -4.4283755475927689e-03 -6.3956478668982077e-03 +142 5.7465487654769793e-03 -1.1823893397329751e-02 3.7075194806554870e-04 +137 3.7914947923413868e-03 2.2219620725125858e-03 -6.1519395488007205e-03 +4 4.0758509528719235e-03 -1.9719406474468619e-02 1.1740371530762338e-02 +144 -9.6520731976689426e-03 -2.6931216168597158e-02 9.7074262134875591e-03 +224 6.7779639439758468e-03 -4.5268505076547028e-03 -1.8482894860115642e-02 +6 -1.9770327371501769e-03 -3.0846050867489702e-03 1.1406183235392334e-02 +123 -5.4114271353607451e-03 3.4752269735081301e-03 -2.7131687364771645e-02 +5 1.1088945199239022e-02 2.1075246764379022e-03 4.4669819570757347e-03 +219 -3.7942508096284995e-03 5.9662881472025758e-03 -5.8654241416064329e-04 +119 -2.1571357321688253e-03 -1.0429357194849326e-03 7.3101881391488802e-04 +124 1.5193401502441075e-02 2.4792967964822072e-02 -2.3697186518178725e-03 +354 -2.4349691457328979e-03 -2.0922611920413771e-04 -5.4388383369190349e-03 +225 -2.0480321917284657e-02 8.1179430350091716e-03 1.1207003804967757e-02 +223 -2.1914065808703458e-02 1.0739307698358607e-02 6.5851493438485011e-03 +125 9.2316507221992892e-03 2.8797720846864196e-02 7.6982661830766429e-03 +7 -1.4758933213007931e-02 3.0580602222931210e-02 -2.7786300553742083e-02 +143 1.0534579924659576e-03 1.4635672441706399e-02 2.0360414816181178e-02 +353 -6.6967111162734615e-03 -7.0811103103545162e-03 -4.2180155630845437e-03 +269 2.1648590121980109e-02 -2.2180939186758085e-02 1.0776880983298594e-02 +220 -3.2742554232701908e-03 2.3063986541993861e-02 -1.1500302122857985e-02 +379 -7.6067817059852962e-03 -1.4279560440435960e-03 -1.0197740376554656e-02 +374 -1.0366604242203927e-02 1.0877583975274089e-03 -1.4511521887218550e-02 +229 -7.0540459266487873e-03 -1.1991148304062588e-02 2.5262845177053201e-02 +221 -1.6872664949367053e-02 1.9223776042410306e-02 3.7561234048284591e-02 +377 -9.4387521810615129e-03 8.3630803063411367e-03 -1.4776433093958747e-02 +222 6.4156051208557321e-03 1.3540038541283630e-03 -3.4592746369058770e-03 +366 -4.8708474224785012e-03 4.4598009594840282e-04 -1.1472577950680412e-03 +378 8.8335993830263044e-03 -2.2030545941847599e-04 1.9750071315643028e-03 +365 -4.8800455514385254e-03 4.8344431621476407e-03 -5.5524720590931021e-03 +60 7.3660944471346749e-03 -2.5255107877427439e-02 -5.1404758235532788e-03 +86 6.0316181283480326e-03 4.5482810683295993e-03 1.1361945244412896e-02 +359 -1.2715690217056217e-02 -6.8038947203942256e-03 -1.1544281582661414e-02 +226 4.6302460271327407e-03 5.4701635811691632e-03 1.9262732726940964e-04 +230 1.4551089122822854e-02 -1.8207717736637577e-03 -2.4533811869813720e-02 +380 -1.1960765720135987e-02 1.4997546589039427e-02 -1.1636642613561649e-02 +217 5.2746716337605183e-04 3.9701026346493397e-03 -2.8448404233049184e-03 +314 2.1658533272096017e-02 -9.3525439665914610e-03 -3.6776987073474619e-02 +247 7.8051364903794383e-03 6.0391133375270545e-03 -3.3562479603542160e-03 +250 -1.3232656109317129e-02 1.0381428610749338e-02 -2.5850842572030512e-02 +3 -2.5376361334627623e-03 -8.6347109916214940e-04 9.8454050488740977e-04 +175 -7.2113170774823704e-03 -3.6833733409811710e-03 3.3123404804668216e-02 +350 1.2900851324279310e-02 -2.8939055719635546e-03 -2.1110169467846159e-02 +9 2.5495285833985502e-02 2.5230065909126352e-03 -2.0807714243332311e-02 +180 1.5347497405494051e-02 -2.3780242176509522e-02 -5.4054692856713360e-03 +351 -2.1441318737130212e-02 -1.1106459646146392e-02 -1.4617910330778670e-02 +176 -1.4801065535415039e-02 1.1695646802114747e-02 1.5174654855877094e-02 +172 6.9347877195355563e-04 4.5164408006813884e-03 9.3952133501578033e-03 +345 1.8554547078227764e-03 3.4094191422461258e-03 6.7397001411535903e-04 +174 -4.2791523403967521e-03 -6.5351332603123050e-03 -1.6904963034115642e-03 +173 7.9523320173861059e-03 -3.3987590400284058e-03 3.1057995359565424e-03 +122 -1.3404475216265420e-02 2.2276233395828383e-02 5.7029341160665485e-03 +177 7.1695161712590275e-04 2.6026057272920962e-02 -5.5026002469371737e-03 +178 -5.6156066271941061e-03 -2.6823118219582490e-03 2.4738698104870278e-03 +357 4.7279898644971320e-03 7.6383714890895689e-03 1.2976831853637868e-03 +179 -1.9055811178502996e-02 -5.2638714639573229e-03 -2.3134410005949912e-02 +244 1.8659653510824249e-03 -2.4382111775295046e-03 -6.8015667282955976e-04 +311 1.1016180867613516e-02 -1.5891050052768682e-02 -2.9548702404632470e-03 +248 1.2635246176031548e-02 -9.2184114752134963e-03 -3.0355562276331398e-03 +121 -9.9308891011612756e-03 1.2126807702600220e-03 1.1328267628408337e-02 +356 -1.2893864926997276e-03 -1.1300209973406097e-02 2.8753346016272413e-02 +344 -2.8510897451095008e-03 -1.2548716070870363e-02 -4.5136938861444278e-03 +80 -3.2387233182164569e-03 -1.4756677047518152e-02 1.2882644860697913e-03 +292 1.9684953339171897e-02 9.3995793761509853e-03 -1.1833414925856364e-02 +294 6.6338444969077318e-03 2.9385479791190341e-02 2.5533940837506996e-02 +77 2.0359350439252059e-03 6.9920628258834374e-03 -3.8633128615633418e-03 +61 -2.0524397335405488e-02 -9.5534793247218190e-03 -3.1957223443844149e-02 +74 -6.5531752521330285e-03 1.7615187582567255e-03 3.6432723485360784e-03 +249 -9.6608787987395876e-04 -5.7343306026482275e-03 7.5569816097313981e-03 +233 1.1495590951139965e-02 1.1037931749066997e-02 -7.6118389749574543e-03 +23 1.7903419490923222e-02 1.5204266172691250e-03 1.7051358410695282e-03 +352 3.2677003704265294e-03 1.0304244918167441e-03 2.9976613245835341e-03 +232 2.9122592962460159e-02 -4.7693714713815680e-03 1.8859919482133919e-02 +227 8.5848105021932243e-04 1.9747935248913984e-03 3.3671266860101075e-03 +75 4.9028505992947851e-03 4.6366301510481610e-03 -2.0247634906531142e-03 +73 -3.7059585540793012e-03 6.0548150193431797e-03 -2.2041580322037873e-03 +228 3.0067553714680645e-04 3.7206355274258559e-04 -4.7914153390108023e-03 +26 3.7036158142381155e-02 1.2676178647805424e-02 -2.6675034549890446e-02 +81 8.4021963501508395e-03 -1.0764024242179532e-02 -1.0470108222741458e-02 +355 2.6650176166683082e-02 7.4369402153764679e-03 -1.1537629502996369e-02 +289 2.5037997039647898e-03 -2.0724023322858166e-04 3.6783202661442300e-03 +76 -1.0766266954401093e-02 1.2919024344963786e-02 -3.5588954166084611e-03 +22 1.9254661712935304e-02 2.8572937173638288e-03 1.4105217219204706e-02 + +Bonds + +1 1 262 263 +2 2 262 265 +3 2 262 266 +4 2 262 267 +5 1 109 110 +6 2 109 112 +7 2 109 113 +8 2 109 114 +9 3 263 268 +10 3 263 269 +11 4 263 264 +12 5 39 45 +13 5 120 126 +14 5 264 270 +15 1 28 29 +16 2 28 31 +17 2 28 32 +18 2 28 33 +19 5 273 279 +20 1 37 38 +21 2 37 40 +22 2 37 41 +23 2 37 42 +24 3 38 43 +25 3 38 44 +26 4 38 39 +27 6 367 366 +28 7 367 381 +29 7 367 382 +30 7 367 383 +31 6 361 362 +32 7 361 368 +33 7 361 369 +34 7 361 370 +35 8 362 363 +36 9 362 371 +37 9 362 372 +38 1 253 254 +39 2 253 256 +40 2 253 257 +41 2 253 258 +42 8 364 365 +43 9 364 375 +44 9 364 376 +45 8 363 364 +46 9 363 373 +47 9 363 374 +48 1 55 56 +49 2 55 58 +50 2 55 59 +51 2 55 60 +52 5 246 252 +53 3 29 34 +54 3 29 35 +55 4 29 30 +56 3 245 250 +57 3 245 251 +58 4 245 246 +59 1 190 191 +60 2 190 193 +61 2 190 194 +62 2 190 195 +63 5 300 306 +64 1 343 344 +65 2 343 346 +66 2 343 347 +67 2 343 348 +68 5 165 171 +69 5 57 63 +70 5 291 297 +71 3 56 61 +72 3 56 62 +73 4 56 57 +74 5 93 99 +75 3 290 295 +76 3 290 296 +77 4 290 291 +78 1 163 164 +79 2 163 166 +80 2 163 167 +81 2 163 168 +82 3 164 169 +83 3 164 170 +84 4 164 165 +85 3 92 97 +86 3 92 98 +87 4 92 93 +88 1 100 101 +89 2 100 103 +90 2 100 104 +91 2 100 105 +92 3 146 151 +93 3 146 152 +94 4 146 147 +95 3 272 277 +96 3 272 278 +97 4 272 273 +98 5 147 153 +99 5 327 333 +100 3 326 331 +101 3 326 332 +102 4 326 327 +103 3 110 115 +104 3 110 116 +105 4 110 111 +106 5 111 117 +107 1 325 326 +108 2 325 328 +109 2 325 329 +110 2 325 330 +111 1 145 146 +112 2 145 148 +113 2 145 149 +114 2 145 150 +115 3 200 205 +116 3 200 206 +117 4 200 201 +118 5 66 72 +119 3 65 70 +120 3 65 71 +121 4 65 66 +122 5 255 261 +123 5 129 135 +124 1 199 200 +125 2 199 202 +126 2 199 203 +127 2 199 204 +128 5 201 207 +129 3 254 259 +130 3 254 260 +131 4 254 255 +132 5 192 198 +133 3 209 214 +134 3 209 215 +135 4 209 210 +136 5 30 36 +137 1 271 272 +138 2 271 274 +139 2 271 275 +140 2 271 276 +141 5 210 216 +142 3 191 196 +143 3 191 197 +144 4 191 192 +145 3 317 322 +146 3 317 323 +147 4 317 318 +148 3 299 304 +149 3 299 305 +150 4 299 300 +151 5 318 324 +152 3 236 241 +153 3 236 242 +154 4 236 237 +155 3 101 106 +156 3 101 107 +157 4 101 102 +158 5 102 108 +159 5 12 18 +160 1 91 92 +161 2 91 94 +162 2 91 95 +163 2 91 96 +164 5 237 243 +165 3 47 52 +166 3 47 53 +167 4 47 48 +168 1 235 236 +169 2 235 238 +170 2 235 239 +171 2 235 240 +172 1 298 299 +173 2 298 301 +174 2 298 302 +175 2 298 303 +176 1 316 317 +177 2 316 319 +178 2 316 320 +179 2 316 321 +180 5 156 162 +181 5 84 90 +182 1 181 182 +183 2 181 184 +184 2 181 185 +185 2 181 186 +186 3 155 160 +187 3 155 161 +188 4 155 156 +189 3 182 187 +190 3 182 188 +191 4 182 183 +192 5 183 189 +193 1 154 155 +194 2 154 157 +195 2 154 158 +196 2 154 159 +197 1 64 65 +198 2 64 67 +199 2 64 68 +200 2 64 69 +201 1 127 128 +202 2 127 130 +203 2 127 131 +204 2 127 132 +205 1 82 83 +206 2 82 85 +207 2 82 86 +208 2 82 87 +209 3 83 88 +210 3 83 89 +211 4 83 84 +212 3 128 133 +213 3 128 134 +214 4 128 129 +215 3 335 340 +216 3 335 341 +217 4 335 336 +218 1 334 335 +219 2 334 337 +220 2 334 338 +221 2 334 339 +222 1 307 308 +223 2 307 310 +224 2 307 311 +225 2 307 312 +226 3 281 286 +227 3 281 287 +228 4 281 282 +229 5 336 342 +230 5 282 288 +231 1 208 209 +232 2 208 211 +233 2 208 212 +234 2 208 213 +235 5 309 315 +236 3 308 313 +237 3 308 314 +238 4 308 309 +239 1 280 281 +240 2 280 283 +241 2 280 284 +242 2 280 285 +243 1 46 47 +244 2 46 49 +245 2 46 50 +246 2 46 51 +247 3 20 25 +248 3 20 26 +249 4 20 21 +250 1 10 11 +251 2 10 13 +252 2 10 14 +253 2 10 15 +254 5 48 54 +255 5 21 27 +256 3 11 16 +257 3 11 17 +258 4 11 12 +259 1 19 20 +260 2 19 22 +261 2 19 23 +262 2 19 24 +263 3 218 223 +264 3 218 224 +265 4 218 219 +266 1 118 119 +267 2 118 121 +268 2 118 122 +269 2 118 123 +270 1 1 2 +271 2 1 4 +272 2 1 5 +273 2 1 6 +274 3 2 7 +275 3 2 8 +276 4 2 3 +277 1 136 137 +278 2 136 139 +279 2 136 140 +280 2 136 141 +281 5 138 144 +282 3 137 142 +283 3 137 143 +284 4 137 138 +285 5 219 225 +286 3 119 124 +287 3 119 125 +288 4 119 120 +289 5 354 360 +290 3 353 358 +291 3 353 359 +292 4 353 354 +293 9 366 379 +294 9 366 380 +295 8 365 366 +296 9 365 377 +297 9 365 378 +298 1 226 227 +299 2 226 229 +300 2 226 230 +301 2 226 231 +302 1 217 218 +303 2 217 220 +304 2 217 221 +305 2 217 222 +306 5 3 9 +307 1 172 173 +308 2 172 175 +309 2 172 176 +310 2 172 177 +311 5 345 351 +312 5 174 180 +313 3 173 178 +314 3 173 179 +315 4 173 174 +316 1 244 245 +317 2 244 247 +318 2 244 248 +319 2 244 249 +320 3 344 349 +321 3 344 350 +322 4 344 345 +323 3 74 79 +324 3 74 80 +325 4 74 75 +326 1 352 353 +327 2 352 355 +328 2 352 356 +329 2 352 357 +330 3 227 232 +331 3 227 233 +332 4 227 228 +333 5 75 81 +334 1 73 74 +335 2 73 76 +336 2 73 77 +337 2 73 78 +338 5 228 234 +339 1 289 290 +340 2 289 292 +341 2 289 293 +342 2 289 294 + +Angles + +1 1 263 262 265 +2 1 263 262 266 +3 1 263 262 267 +4 2 265 262 266 +5 2 265 262 267 +6 2 266 262 267 +7 1 110 109 112 +8 1 110 109 113 +9 1 110 109 114 +10 2 112 109 113 +11 2 112 109 114 +12 2 113 109 114 +13 3 262 263 268 +14 3 262 263 269 +15 4 262 263 264 +16 5 268 263 269 +17 6 264 263 268 +18 6 264 263 269 +19 7 38 39 45 +20 7 119 120 126 +21 7 263 264 270 +22 1 29 28 31 +23 1 29 28 32 +24 1 29 28 33 +25 2 31 28 32 +26 2 31 28 33 +27 2 32 28 33 +28 7 272 273 279 +29 1 38 37 40 +30 1 38 37 41 +31 1 38 37 42 +32 2 40 37 41 +33 2 40 37 42 +34 2 41 37 42 +35 3 37 38 43 +36 3 37 38 44 +37 4 37 38 39 +38 5 43 38 44 +39 6 39 38 43 +40 6 39 38 44 +41 8 366 367 381 +42 8 366 367 382 +43 8 366 367 383 +44 9 381 367 382 +45 9 381 367 383 +46 9 382 367 383 +47 8 362 361 368 +48 8 362 361 369 +49 8 362 361 370 +50 9 368 361 369 +51 9 368 361 370 +52 9 369 361 370 +53 10 361 362 363 +54 11 361 362 371 +55 11 361 362 372 +56 12 363 362 371 +57 12 363 362 372 +58 13 371 362 372 +59 1 254 253 256 +60 1 254 253 257 +61 1 254 253 258 +62 2 256 253 257 +63 2 256 253 258 +64 2 257 253 258 +65 14 363 364 365 +66 12 363 364 375 +67 12 363 364 376 +68 12 365 364 375 +69 12 365 364 376 +70 13 375 364 376 +71 14 362 363 364 +72 12 362 363 373 +73 12 362 363 374 +74 12 364 363 373 +75 12 364 363 374 +76 13 373 363 374 +77 1 56 55 58 +78 1 56 55 59 +79 1 56 55 60 +80 2 58 55 59 +81 2 58 55 60 +82 2 59 55 60 +83 7 245 246 252 +84 3 28 29 34 +85 3 28 29 35 +86 4 28 29 30 +87 5 34 29 35 +88 6 30 29 34 +89 6 30 29 35 +90 3 244 245 250 +91 3 244 245 251 +92 4 244 245 246 +93 5 250 245 251 +94 6 246 245 250 +95 6 246 245 251 +96 1 191 190 193 +97 1 191 190 194 +98 1 191 190 195 +99 2 193 190 194 +100 2 193 190 195 +101 2 194 190 195 +102 7 299 300 306 +103 1 344 343 346 +104 1 344 343 347 +105 1 344 343 348 +106 2 346 343 347 +107 2 346 343 348 +108 2 347 343 348 +109 7 164 165 171 +110 7 56 57 63 +111 7 290 291 297 +112 3 55 56 61 +113 3 55 56 62 +114 4 55 56 57 +115 5 61 56 62 +116 6 57 56 61 +117 6 57 56 62 +118 7 92 93 99 +119 3 289 290 295 +120 3 289 290 296 +121 4 289 290 291 +122 5 295 290 296 +123 6 291 290 295 +124 6 291 290 296 +125 1 164 163 166 +126 1 164 163 167 +127 1 164 163 168 +128 2 166 163 167 +129 2 166 163 168 +130 2 167 163 168 +131 3 163 164 169 +132 3 163 164 170 +133 4 163 164 165 +134 5 169 164 170 +135 6 165 164 169 +136 6 165 164 170 +137 3 91 92 97 +138 3 91 92 98 +139 4 91 92 93 +140 5 97 92 98 +141 6 93 92 97 +142 6 93 92 98 +143 1 101 100 103 +144 1 101 100 104 +145 1 101 100 105 +146 2 103 100 104 +147 2 103 100 105 +148 2 104 100 105 +149 3 145 146 151 +150 3 145 146 152 +151 4 145 146 147 +152 5 151 146 152 +153 6 147 146 151 +154 6 147 146 152 +155 3 271 272 277 +156 3 271 272 278 +157 4 271 272 273 +158 5 277 272 278 +159 6 273 272 277 +160 6 273 272 278 +161 7 146 147 153 +162 7 326 327 333 +163 3 325 326 331 +164 3 325 326 332 +165 4 325 326 327 +166 5 331 326 332 +167 6 327 326 331 +168 6 327 326 332 +169 3 109 110 115 +170 3 109 110 116 +171 4 109 110 111 +172 5 115 110 116 +173 6 111 110 115 +174 6 111 110 116 +175 7 110 111 117 +176 1 326 325 328 +177 1 326 325 329 +178 1 326 325 330 +179 2 328 325 329 +180 2 328 325 330 +181 2 329 325 330 +182 1 146 145 148 +183 1 146 145 149 +184 1 146 145 150 +185 2 148 145 149 +186 2 148 145 150 +187 2 149 145 150 +188 3 199 200 205 +189 3 199 200 206 +190 4 199 200 201 +191 5 205 200 206 +192 6 201 200 205 +193 6 201 200 206 +194 7 65 66 72 +195 3 64 65 70 +196 3 64 65 71 +197 4 64 65 66 +198 5 70 65 71 +199 6 66 65 70 +200 6 66 65 71 +201 7 254 255 261 +202 7 128 129 135 +203 1 200 199 202 +204 1 200 199 203 +205 1 200 199 204 +206 2 202 199 203 +207 2 202 199 204 +208 2 203 199 204 +209 7 200 201 207 +210 3 253 254 259 +211 3 253 254 260 +212 4 253 254 255 +213 5 259 254 260 +214 6 255 254 259 +215 6 255 254 260 +216 7 191 192 198 +217 3 208 209 214 +218 3 208 209 215 +219 4 208 209 210 +220 5 214 209 215 +221 6 210 209 214 +222 6 210 209 215 +223 7 29 30 36 +224 1 272 271 274 +225 1 272 271 275 +226 1 272 271 276 +227 2 274 271 275 +228 2 274 271 276 +229 2 275 271 276 +230 7 209 210 216 +231 3 190 191 196 +232 3 190 191 197 +233 4 190 191 192 +234 5 196 191 197 +235 6 192 191 196 +236 6 192 191 197 +237 3 316 317 322 +238 3 316 317 323 +239 4 316 317 318 +240 5 322 317 323 +241 6 318 317 322 +242 6 318 317 323 +243 3 298 299 304 +244 3 298 299 305 +245 4 298 299 300 +246 5 304 299 305 +247 6 300 299 304 +248 6 300 299 305 +249 7 317 318 324 +250 3 235 236 241 +251 3 235 236 242 +252 4 235 236 237 +253 5 241 236 242 +254 6 237 236 241 +255 6 237 236 242 +256 3 100 101 106 +257 3 100 101 107 +258 4 100 101 102 +259 5 106 101 107 +260 6 102 101 106 +261 6 102 101 107 +262 7 101 102 108 +263 7 11 12 18 +264 1 92 91 94 +265 1 92 91 95 +266 1 92 91 96 +267 2 94 91 95 +268 2 94 91 96 +269 2 95 91 96 +270 7 236 237 243 +271 3 46 47 52 +272 3 46 47 53 +273 4 46 47 48 +274 5 52 47 53 +275 6 48 47 52 +276 6 48 47 53 +277 1 236 235 238 +278 1 236 235 239 +279 1 236 235 240 +280 2 238 235 239 +281 2 238 235 240 +282 2 239 235 240 +283 1 299 298 301 +284 1 299 298 302 +285 1 299 298 303 +286 2 301 298 302 +287 2 301 298 303 +288 2 302 298 303 +289 1 317 316 319 +290 1 317 316 320 +291 1 317 316 321 +292 2 319 316 320 +293 2 319 316 321 +294 2 320 316 321 +295 7 155 156 162 +296 7 83 84 90 +297 1 182 181 184 +298 1 182 181 185 +299 1 182 181 186 +300 2 184 181 185 +301 2 184 181 186 +302 2 185 181 186 +303 3 154 155 160 +304 3 154 155 161 +305 4 154 155 156 +306 5 160 155 161 +307 6 156 155 160 +308 6 156 155 161 +309 3 181 182 187 +310 3 181 182 188 +311 4 181 182 183 +312 5 187 182 188 +313 6 183 182 187 +314 6 183 182 188 +315 7 182 183 189 +316 1 155 154 157 +317 1 155 154 158 +318 1 155 154 159 +319 2 157 154 158 +320 2 157 154 159 +321 2 158 154 159 +322 1 65 64 67 +323 1 65 64 68 +324 1 65 64 69 +325 2 67 64 68 +326 2 67 64 69 +327 2 68 64 69 +328 1 128 127 130 +329 1 128 127 131 +330 1 128 127 132 +331 2 130 127 131 +332 2 130 127 132 +333 2 131 127 132 +334 1 83 82 85 +335 1 83 82 86 +336 1 83 82 87 +337 2 85 82 86 +338 2 85 82 87 +339 2 86 82 87 +340 3 82 83 88 +341 3 82 83 89 +342 4 82 83 84 +343 5 88 83 89 +344 6 84 83 88 +345 6 84 83 89 +346 3 127 128 133 +347 3 127 128 134 +348 4 127 128 129 +349 5 133 128 134 +350 6 129 128 133 +351 6 129 128 134 +352 3 334 335 340 +353 3 334 335 341 +354 4 334 335 336 +355 5 340 335 341 +356 6 336 335 340 +357 6 336 335 341 +358 1 335 334 337 +359 1 335 334 338 +360 1 335 334 339 +361 2 337 334 338 +362 2 337 334 339 +363 2 338 334 339 +364 1 308 307 310 +365 1 308 307 311 +366 1 308 307 312 +367 2 310 307 311 +368 2 310 307 312 +369 2 311 307 312 +370 3 280 281 286 +371 3 280 281 287 +372 4 280 281 282 +373 5 286 281 287 +374 6 282 281 286 +375 6 282 281 287 +376 7 335 336 342 +377 7 281 282 288 +378 1 209 208 211 +379 1 209 208 212 +380 1 209 208 213 +381 2 211 208 212 +382 2 211 208 213 +383 2 212 208 213 +384 7 308 309 315 +385 3 307 308 313 +386 3 307 308 314 +387 4 307 308 309 +388 5 313 308 314 +389 6 309 308 313 +390 6 309 308 314 +391 1 281 280 283 +392 1 281 280 284 +393 1 281 280 285 +394 2 283 280 284 +395 2 283 280 285 +396 2 284 280 285 +397 1 47 46 49 +398 1 47 46 50 +399 1 47 46 51 +400 2 49 46 50 +401 2 49 46 51 +402 2 50 46 51 +403 3 19 20 25 +404 3 19 20 26 +405 4 19 20 21 +406 5 25 20 26 +407 6 21 20 25 +408 6 21 20 26 +409 1 11 10 13 +410 1 11 10 14 +411 1 11 10 15 +412 2 13 10 14 +413 2 13 10 15 +414 2 14 10 15 +415 7 47 48 54 +416 7 20 21 27 +417 3 10 11 16 +418 3 10 11 17 +419 4 10 11 12 +420 5 16 11 17 +421 6 12 11 16 +422 6 12 11 17 +423 1 20 19 22 +424 1 20 19 23 +425 1 20 19 24 +426 2 22 19 23 +427 2 22 19 24 +428 2 23 19 24 +429 3 217 218 223 +430 3 217 218 224 +431 4 217 218 219 +432 5 223 218 224 +433 6 219 218 223 +434 6 219 218 224 +435 1 119 118 121 +436 1 119 118 122 +437 1 119 118 123 +438 2 121 118 122 +439 2 121 118 123 +440 2 122 118 123 +441 1 2 1 4 +442 1 2 1 5 +443 1 2 1 6 +444 2 4 1 5 +445 2 4 1 6 +446 2 5 1 6 +447 3 1 2 7 +448 3 1 2 8 +449 4 1 2 3 +450 5 7 2 8 +451 6 3 2 7 +452 6 3 2 8 +453 1 137 136 139 +454 1 137 136 140 +455 1 137 136 141 +456 2 139 136 140 +457 2 139 136 141 +458 2 140 136 141 +459 7 137 138 144 +460 3 136 137 142 +461 3 136 137 143 +462 4 136 137 138 +463 5 142 137 143 +464 6 138 137 142 +465 6 138 137 143 +466 7 218 219 225 +467 3 118 119 124 +468 3 118 119 125 +469 4 118 119 120 +470 5 124 119 125 +471 6 120 119 124 +472 6 120 119 125 +473 7 353 354 360 +474 3 352 353 358 +475 3 352 353 359 +476 4 352 353 354 +477 5 358 353 359 +478 6 354 353 358 +479 6 354 353 359 +480 10 367 366 365 +481 12 365 366 379 +482 12 365 366 380 +483 11 367 366 379 +484 11 367 366 380 +485 13 379 366 380 +486 14 364 365 366 +487 12 364 365 377 +488 12 364 365 378 +489 12 366 365 377 +490 12 366 365 378 +491 13 377 365 378 +492 1 227 226 229 +493 1 227 226 230 +494 1 227 226 231 +495 2 229 226 230 +496 2 229 226 231 +497 2 230 226 231 +498 1 218 217 220 +499 1 218 217 221 +500 1 218 217 222 +501 2 220 217 221 +502 2 220 217 222 +503 2 221 217 222 +504 7 2 3 9 +505 1 173 172 175 +506 1 173 172 176 +507 1 173 172 177 +508 2 175 172 176 +509 2 175 172 177 +510 2 176 172 177 +511 7 344 345 351 +512 7 173 174 180 +513 3 172 173 178 +514 3 172 173 179 +515 4 172 173 174 +516 5 178 173 179 +517 6 174 173 178 +518 6 174 173 179 +519 1 245 244 247 +520 1 245 244 248 +521 1 245 244 249 +522 2 247 244 248 +523 2 247 244 249 +524 2 248 244 249 +525 3 343 344 349 +526 3 343 344 350 +527 4 343 344 345 +528 5 349 344 350 +529 6 345 344 349 +530 6 345 344 350 +531 3 73 74 79 +532 3 73 74 80 +533 4 73 74 75 +534 5 79 74 80 +535 6 75 74 79 +536 6 75 74 80 +537 1 353 352 355 +538 1 353 352 356 +539 1 353 352 357 +540 2 355 352 356 +541 2 355 352 357 +542 2 356 352 357 +543 3 226 227 232 +544 3 226 227 233 +545 4 226 227 228 +546 5 232 227 233 +547 6 228 227 232 +548 6 228 227 233 +549 7 74 75 81 +550 1 74 73 76 +551 1 74 73 77 +552 1 74 73 78 +553 2 76 73 77 +554 2 76 73 78 +555 2 77 73 78 +556 7 227 228 234 +557 1 290 289 292 +558 1 290 289 293 +559 1 290 289 294 +560 2 292 289 293 +561 2 292 289 294 +562 2 293 289 294 + +Dihedrals + +1 1 265 262 263 268 +2 1 265 262 263 269 +3 2 265 262 263 264 +4 1 266 262 263 268 +5 1 266 262 263 269 +6 2 266 262 263 264 +7 1 267 262 263 268 +8 1 267 262 263 269 +9 2 267 262 263 264 +10 1 112 109 110 115 +11 1 112 109 110 116 +12 2 112 109 110 111 +13 1 113 109 110 115 +14 1 113 109 110 116 +15 2 113 109 110 111 +16 1 114 109 110 115 +17 1 114 109 110 116 +18 2 114 109 110 111 +19 3 262 263 264 270 +20 4 268 263 264 270 +21 4 269 263 264 270 +22 1 31 28 29 34 +23 1 31 28 29 35 +24 2 31 28 29 30 +25 1 32 28 29 34 +26 1 32 28 29 35 +27 2 32 28 29 30 +28 1 33 28 29 34 +29 1 33 28 29 35 +30 2 33 28 29 30 +31 1 40 37 38 43 +32 1 40 37 38 44 +33 2 40 37 38 39 +34 1 41 37 38 43 +35 1 41 37 38 44 +36 2 41 37 38 39 +37 1 42 37 38 43 +38 1 42 37 38 44 +39 2 42 37 38 39 +40 3 37 38 39 45 +41 4 43 38 39 45 +42 4 44 38 39 45 +43 5 381 367 366 365 +44 5 382 367 366 365 +45 5 383 367 366 365 +46 6 381 367 366 379 +47 6 382 367 366 379 +48 6 383 367 366 379 +49 6 381 367 366 380 +50 6 382 367 366 380 +51 6 383 367 366 380 +52 5 368 361 362 363 +53 6 368 361 362 371 +54 6 368 361 362 372 +55 5 369 361 362 363 +56 6 369 361 362 371 +57 6 369 361 362 372 +58 5 370 361 362 363 +59 6 370 361 362 371 +60 6 370 361 362 372 +61 7 361 362 363 364 +62 8 361 362 363 373 +63 8 361 362 363 374 +64 10 371 362 363 373 +65 10 371 362 363 374 +66 10 372 362 363 373 +67 10 372 362 363 374 +68 1 256 253 254 259 +69 1 256 253 254 260 +70 2 256 253 254 255 +71 1 257 253 254 259 +72 1 257 253 254 260 +73 2 257 253 254 255 +74 1 258 253 254 259 +75 1 258 253 254 260 +76 2 258 253 254 255 +77 9 365 364 363 373 +78 9 365 364 363 374 +79 11 363 364 365 366 +80 9 363 364 365 377 +81 9 363 364 365 378 +82 10 375 364 365 377 +83 10 375 364 365 378 +84 10 376 364 365 377 +85 10 376 364 365 378 +86 9 364 363 362 371 +87 9 364 363 362 372 +88 11 362 363 364 365 +89 9 362 363 364 375 +90 9 362 363 364 376 +91 10 373 363 364 375 +92 10 373 363 364 376 +93 10 374 363 364 375 +94 10 374 363 364 376 +95 1 58 55 56 61 +96 1 58 55 56 62 +97 2 58 55 56 57 +98 1 59 55 56 61 +99 1 59 55 56 62 +100 2 59 55 56 57 +101 1 60 55 56 61 +102 1 60 55 56 62 +103 2 60 55 56 57 +104 3 28 29 30 36 +105 4 34 29 30 36 +106 4 35 29 30 36 +107 3 244 245 246 252 +108 4 250 245 246 252 +109 4 251 245 246 252 +110 1 193 190 191 196 +111 1 193 190 191 197 +112 2 193 190 191 192 +113 1 194 190 191 196 +114 1 194 190 191 197 +115 2 194 190 191 192 +116 1 195 190 191 196 +117 1 195 190 191 197 +118 2 195 190 191 192 +119 1 346 343 344 349 +120 1 346 343 344 350 +121 2 346 343 344 345 +122 1 347 343 344 349 +123 1 347 343 344 350 +124 2 347 343 344 345 +125 1 348 343 344 349 +126 1 348 343 344 350 +127 2 348 343 344 345 +128 3 55 56 57 63 +129 4 61 56 57 63 +130 4 62 56 57 63 +131 3 289 290 291 297 +132 4 295 290 291 297 +133 4 296 290 291 297 +134 1 166 163 164 169 +135 1 166 163 164 170 +136 2 166 163 164 165 +137 1 167 163 164 169 +138 1 167 163 164 170 +139 2 167 163 164 165 +140 1 168 163 164 169 +141 1 168 163 164 170 +142 2 168 163 164 165 +143 3 163 164 165 171 +144 4 169 164 165 171 +145 4 170 164 165 171 +146 3 91 92 93 99 +147 4 97 92 93 99 +148 4 98 92 93 99 +149 1 103 100 101 106 +150 1 103 100 101 107 +151 2 103 100 101 102 +152 1 104 100 101 106 +153 1 104 100 101 107 +154 2 104 100 101 102 +155 1 105 100 101 106 +156 1 105 100 101 107 +157 2 105 100 101 102 +158 3 145 146 147 153 +159 4 151 146 147 153 +160 4 152 146 147 153 +161 3 271 272 273 279 +162 4 277 272 273 279 +163 4 278 272 273 279 +164 3 325 326 327 333 +165 4 331 326 327 333 +166 4 332 326 327 333 +167 3 109 110 111 117 +168 4 115 110 111 117 +169 4 116 110 111 117 +170 1 328 325 326 331 +171 1 328 325 326 332 +172 2 328 325 326 327 +173 1 329 325 326 331 +174 1 329 325 326 332 +175 2 329 325 326 327 +176 1 330 325 326 331 +177 1 330 325 326 332 +178 2 330 325 326 327 +179 1 148 145 146 151 +180 1 148 145 146 152 +181 2 148 145 146 147 +182 1 149 145 146 151 +183 1 149 145 146 152 +184 2 149 145 146 147 +185 1 150 145 146 151 +186 1 150 145 146 152 +187 2 150 145 146 147 +188 3 199 200 201 207 +189 4 205 200 201 207 +190 4 206 200 201 207 +191 3 64 65 66 72 +192 4 70 65 66 72 +193 4 71 65 66 72 +194 1 202 199 200 205 +195 1 202 199 200 206 +196 2 202 199 200 201 +197 1 203 199 200 205 +198 1 203 199 200 206 +199 2 203 199 200 201 +200 1 204 199 200 205 +201 1 204 199 200 206 +202 2 204 199 200 201 +203 3 253 254 255 261 +204 4 259 254 255 261 +205 4 260 254 255 261 +206 3 208 209 210 216 +207 4 214 209 210 216 +208 4 215 209 210 216 +209 1 274 271 272 277 +210 1 274 271 272 278 +211 2 274 271 272 273 +212 1 275 271 272 277 +213 1 275 271 272 278 +214 2 275 271 272 273 +215 1 276 271 272 277 +216 1 276 271 272 278 +217 2 276 271 272 273 +218 3 190 191 192 198 +219 4 196 191 192 198 +220 4 197 191 192 198 +221 3 316 317 318 324 +222 4 322 317 318 324 +223 4 323 317 318 324 +224 3 298 299 300 306 +225 4 304 299 300 306 +226 4 305 299 300 306 +227 3 235 236 237 243 +228 4 241 236 237 243 +229 4 242 236 237 243 +230 3 100 101 102 108 +231 4 106 101 102 108 +232 4 107 101 102 108 +233 1 94 91 92 97 +234 1 94 91 92 98 +235 2 94 91 92 93 +236 1 95 91 92 97 +237 1 95 91 92 98 +238 2 95 91 92 93 +239 1 96 91 92 97 +240 1 96 91 92 98 +241 2 96 91 92 93 +242 3 46 47 48 54 +243 4 52 47 48 54 +244 4 53 47 48 54 +245 1 238 235 236 241 +246 1 238 235 236 242 +247 2 238 235 236 237 +248 1 239 235 236 241 +249 1 239 235 236 242 +250 2 239 235 236 237 +251 1 240 235 236 241 +252 1 240 235 236 242 +253 2 240 235 236 237 +254 1 301 298 299 304 +255 1 301 298 299 305 +256 2 301 298 299 300 +257 1 302 298 299 304 +258 1 302 298 299 305 +259 2 302 298 299 300 +260 1 303 298 299 304 +261 1 303 298 299 305 +262 2 303 298 299 300 +263 1 319 316 317 322 +264 1 319 316 317 323 +265 2 319 316 317 318 +266 1 320 316 317 322 +267 1 320 316 317 323 +268 2 320 316 317 318 +269 1 321 316 317 322 +270 1 321 316 317 323 +271 2 321 316 317 318 +272 1 184 181 182 187 +273 1 184 181 182 188 +274 2 184 181 182 183 +275 1 185 181 182 187 +276 1 185 181 182 188 +277 2 185 181 182 183 +278 1 186 181 182 187 +279 1 186 181 182 188 +280 2 186 181 182 183 +281 3 154 155 156 162 +282 4 160 155 156 162 +283 4 161 155 156 162 +284 3 181 182 183 189 +285 4 187 182 183 189 +286 4 188 182 183 189 +287 1 157 154 155 160 +288 1 157 154 155 161 +289 2 157 154 155 156 +290 1 158 154 155 160 +291 1 158 154 155 161 +292 2 158 154 155 156 +293 1 159 154 155 160 +294 1 159 154 155 161 +295 2 159 154 155 156 +296 1 67 64 65 70 +297 1 67 64 65 71 +298 2 67 64 65 66 +299 1 68 64 65 70 +300 1 68 64 65 71 +301 2 68 64 65 66 +302 1 69 64 65 70 +303 1 69 64 65 71 +304 2 69 64 65 66 +305 1 130 127 128 133 +306 1 130 127 128 134 +307 2 130 127 128 129 +308 1 131 127 128 133 +309 1 131 127 128 134 +310 2 131 127 128 129 +311 1 132 127 128 133 +312 1 132 127 128 134 +313 2 132 127 128 129 +314 1 85 82 83 88 +315 1 85 82 83 89 +316 2 85 82 83 84 +317 1 86 82 83 88 +318 1 86 82 83 89 +319 2 86 82 83 84 +320 1 87 82 83 88 +321 1 87 82 83 89 +322 2 87 82 83 84 +323 3 82 83 84 90 +324 4 88 83 84 90 +325 4 89 83 84 90 +326 3 127 128 129 135 +327 4 133 128 129 135 +328 4 134 128 129 135 +329 3 334 335 336 342 +330 4 340 335 336 342 +331 4 341 335 336 342 +332 1 337 334 335 340 +333 1 337 334 335 341 +334 2 337 334 335 336 +335 1 338 334 335 340 +336 1 338 334 335 341 +337 2 338 334 335 336 +338 1 339 334 335 340 +339 1 339 334 335 341 +340 2 339 334 335 336 +341 1 310 307 308 313 +342 1 310 307 308 314 +343 2 310 307 308 309 +344 1 311 307 308 313 +345 1 311 307 308 314 +346 2 311 307 308 309 +347 1 312 307 308 313 +348 1 312 307 308 314 +349 2 312 307 308 309 +350 3 280 281 282 288 +351 4 286 281 282 288 +352 4 287 281 282 288 +353 1 211 208 209 214 +354 1 211 208 209 215 +355 2 211 208 209 210 +356 1 212 208 209 214 +357 1 212 208 209 215 +358 2 212 208 209 210 +359 1 213 208 209 214 +360 1 213 208 209 215 +361 2 213 208 209 210 +362 3 307 308 309 315 +363 4 313 308 309 315 +364 4 314 308 309 315 +365 1 283 280 281 286 +366 1 283 280 281 287 +367 2 283 280 281 282 +368 1 284 280 281 286 +369 1 284 280 281 287 +370 2 284 280 281 282 +371 1 285 280 281 286 +372 1 285 280 281 287 +373 2 285 280 281 282 +374 1 49 46 47 52 +375 1 49 46 47 53 +376 2 49 46 47 48 +377 1 50 46 47 52 +378 1 50 46 47 53 +379 2 50 46 47 48 +380 1 51 46 47 52 +381 1 51 46 47 53 +382 2 51 46 47 48 +383 3 19 20 21 27 +384 4 25 20 21 27 +385 4 26 20 21 27 +386 1 13 10 11 16 +387 1 13 10 11 17 +388 2 13 10 11 12 +389 1 14 10 11 16 +390 1 14 10 11 17 +391 2 14 10 11 12 +392 1 15 10 11 16 +393 1 15 10 11 17 +394 2 15 10 11 12 +395 3 10 11 12 18 +396 4 16 11 12 18 +397 4 17 11 12 18 +398 1 22 19 20 25 +399 1 22 19 20 26 +400 2 22 19 20 21 +401 1 23 19 20 25 +402 1 23 19 20 26 +403 2 23 19 20 21 +404 1 24 19 20 25 +405 1 24 19 20 26 +406 2 24 19 20 21 +407 3 217 218 219 225 +408 4 223 218 219 225 +409 4 224 218 219 225 +410 1 121 118 119 124 +411 1 121 118 119 125 +412 2 121 118 119 120 +413 1 122 118 119 124 +414 1 122 118 119 125 +415 2 122 118 119 120 +416 1 123 118 119 124 +417 1 123 118 119 125 +418 2 123 118 119 120 +419 1 4 1 2 7 +420 1 4 1 2 8 +421 2 4 1 2 3 +422 1 5 1 2 7 +423 1 5 1 2 8 +424 2 5 1 2 3 +425 1 6 1 2 7 +426 1 6 1 2 8 +427 2 6 1 2 3 +428 3 1 2 3 9 +429 4 7 2 3 9 +430 4 8 2 3 9 +431 1 139 136 137 142 +432 1 139 136 137 143 +433 2 139 136 137 138 +434 1 140 136 137 142 +435 1 140 136 137 143 +436 2 140 136 137 138 +437 1 141 136 137 142 +438 1 141 136 137 143 +439 2 141 136 137 138 +440 3 136 137 138 144 +441 4 142 137 138 144 +442 4 143 137 138 144 +443 3 118 119 120 126 +444 4 124 119 120 126 +445 4 125 119 120 126 +446 3 352 353 354 360 +447 4 358 353 354 360 +448 4 359 353 354 360 +449 7 367 366 365 364 +450 8 367 366 365 377 +451 8 367 366 365 378 +452 9 366 365 364 375 +453 9 366 365 364 376 +454 9 364 365 366 379 +455 9 364 365 366 380 +456 10 377 365 366 379 +457 10 377 365 366 380 +458 10 378 365 366 379 +459 10 378 365 366 380 +460 1 229 226 227 232 +461 1 229 226 227 233 +462 2 229 226 227 228 +463 1 230 226 227 232 +464 1 230 226 227 233 +465 2 230 226 227 228 +466 1 231 226 227 232 +467 1 231 226 227 233 +468 2 231 226 227 228 +469 1 220 217 218 223 +470 1 220 217 218 224 +471 2 220 217 218 219 +472 1 221 217 218 223 +473 1 221 217 218 224 +474 2 221 217 218 219 +475 1 222 217 218 223 +476 1 222 217 218 224 +477 2 222 217 218 219 +478 1 175 172 173 178 +479 1 175 172 173 179 +480 2 175 172 173 174 +481 1 176 172 173 178 +482 1 176 172 173 179 +483 2 176 172 173 174 +484 1 177 172 173 178 +485 1 177 172 173 179 +486 2 177 172 173 174 +487 3 172 173 174 180 +488 4 178 173 174 180 +489 4 179 173 174 180 +490 1 247 244 245 250 +491 1 247 244 245 251 +492 2 247 244 245 246 +493 1 248 244 245 250 +494 1 248 244 245 251 +495 2 248 244 245 246 +496 1 249 244 245 250 +497 1 249 244 245 251 +498 2 249 244 245 246 +499 3 343 344 345 351 +500 4 349 344 345 351 +501 4 350 344 345 351 +502 3 73 74 75 81 +503 4 79 74 75 81 +504 4 80 74 75 81 +505 1 355 352 353 358 +506 1 355 352 353 359 +507 2 355 352 353 354 +508 1 356 352 353 358 +509 1 356 352 353 359 +510 2 356 352 353 354 +511 1 357 352 353 358 +512 1 357 352 353 359 +513 2 357 352 353 354 +514 3 226 227 228 234 +515 4 232 227 228 234 +516 4 233 227 228 234 +517 1 76 73 74 79 +518 1 76 73 74 80 +519 2 76 73 74 75 +520 1 77 73 74 79 +521 1 77 73 74 80 +522 2 77 73 74 75 +523 1 78 73 74 79 +524 1 78 73 74 80 +525 2 78 73 74 75 +526 1 292 289 290 295 +527 1 292 289 290 296 +528 2 292 289 290 291 +529 1 293 289 290 295 +530 1 293 289 290 296 +531 2 293 289 290 291 +532 1 294 289 290 295 +533 1 294 289 290 296 +534 2 294 289 290 291 + +Impropers + +1 1 263 262 265 266 +2 1 263 262 265 267 +3 1 263 262 266 267 +4 2 265 262 266 267 +5 1 110 109 112 113 +6 1 110 109 112 114 +7 1 110 109 113 114 +8 2 112 109 113 114 +9 3 262 263 268 269 +10 4 262 263 264 268 +11 4 262 263 264 269 +12 5 264 263 269 268 +13 1 29 28 31 32 +14 1 29 28 31 33 +15 1 29 28 32 33 +16 2 31 28 32 33 +17 1 38 37 40 41 +18 1 38 37 40 42 +19 1 38 37 41 42 +20 2 40 37 41 42 +21 3 37 38 43 44 +22 4 37 38 39 43 +23 4 37 38 39 44 +24 5 39 38 44 43 +25 6 366 367 381 382 +26 6 366 367 381 383 +27 6 366 367 382 383 +28 7 381 367 382 383 +29 6 362 361 368 369 +30 6 362 361 368 370 +31 6 362 361 369 370 +32 7 368 361 369 370 +33 8 361 362 363 371 +34 8 361 362 363 372 +35 9 361 362 371 372 +36 10 363 362 371 372 +37 1 254 253 256 257 +38 1 254 253 256 258 +39 1 254 253 257 258 +40 2 256 253 257 258 +41 11 363 364 365 375 +42 11 363 364 365 376 +43 10 363 364 375 376 +44 10 365 364 375 376 +45 11 362 363 364 373 +46 11 362 363 364 374 +47 10 362 363 373 374 +48 10 364 363 373 374 +49 1 56 55 58 59 +50 1 56 55 58 60 +51 1 56 55 59 60 +52 2 58 55 59 60 +53 3 28 29 34 35 +54 4 28 29 30 34 +55 4 28 29 30 35 +56 5 30 29 35 34 +57 3 244 245 250 251 +58 4 244 245 246 250 +59 4 244 245 246 251 +60 5 246 245 251 250 +61 1 191 190 193 194 +62 1 191 190 193 195 +63 1 191 190 194 195 +64 2 193 190 194 195 +65 1 344 343 346 347 +66 1 344 343 346 348 +67 1 344 343 347 348 +68 2 346 343 347 348 +69 3 55 56 61 62 +70 4 55 56 57 61 +71 4 55 56 57 62 +72 5 57 56 62 61 +73 3 289 290 295 296 +74 4 289 290 291 295 +75 4 289 290 291 296 +76 5 291 290 296 295 +77 1 164 163 166 167 +78 1 164 163 166 168 +79 1 164 163 167 168 +80 2 166 163 167 168 +81 3 163 164 169 170 +82 4 163 164 165 169 +83 4 163 164 165 170 +84 5 165 164 170 169 +85 3 91 92 97 98 +86 4 91 92 93 97 +87 4 91 92 93 98 +88 5 93 92 98 97 +89 1 101 100 103 104 +90 1 101 100 103 105 +91 1 101 100 104 105 +92 2 103 100 104 105 +93 3 145 146 151 152 +94 4 145 146 147 151 +95 4 145 146 147 152 +96 5 147 146 152 151 +97 3 271 272 277 278 +98 4 271 272 273 277 +99 4 271 272 273 278 +100 5 273 272 278 277 +101 3 325 326 331 332 +102 4 325 326 327 331 +103 4 325 326 327 332 +104 5 327 326 332 331 +105 3 109 110 115 116 +106 4 109 110 111 115 +107 4 109 110 111 116 +108 5 111 110 116 115 +109 1 326 325 328 329 +110 1 326 325 328 330 +111 1 326 325 329 330 +112 2 328 325 329 330 +113 1 146 145 148 149 +114 1 146 145 148 150 +115 1 146 145 149 150 +116 2 148 145 149 150 +117 3 199 200 205 206 +118 4 199 200 201 205 +119 4 199 200 201 206 +120 5 201 200 206 205 +121 3 64 65 70 71 +122 4 64 65 66 70 +123 4 64 65 66 71 +124 5 66 65 71 70 +125 1 200 199 202 203 +126 1 200 199 202 204 +127 1 200 199 203 204 +128 2 202 199 203 204 +129 3 253 254 259 260 +130 4 253 254 255 259 +131 4 253 254 255 260 +132 5 255 254 260 259 +133 3 208 209 214 215 +134 4 208 209 210 214 +135 4 208 209 210 215 +136 5 210 209 215 214 +137 1 272 271 274 275 +138 1 272 271 274 276 +139 1 272 271 275 276 +140 2 274 271 275 276 +141 3 190 191 196 197 +142 4 190 191 192 196 +143 4 190 191 192 197 +144 5 192 191 197 196 +145 3 316 317 322 323 +146 4 316 317 318 322 +147 4 316 317 318 323 +148 5 318 317 323 322 +149 3 298 299 304 305 +150 4 298 299 300 304 +151 4 298 299 300 305 +152 5 300 299 305 304 +153 3 235 236 241 242 +154 4 235 236 237 241 +155 4 235 236 237 242 +156 5 237 236 242 241 +157 3 100 101 106 107 +158 4 100 101 102 106 +159 4 100 101 102 107 +160 5 102 101 107 106 +161 1 92 91 94 95 +162 1 92 91 94 96 +163 1 92 91 95 96 +164 2 94 91 95 96 +165 3 46 47 52 53 +166 4 46 47 48 52 +167 4 46 47 48 53 +168 5 48 47 53 52 +169 1 236 235 238 239 +170 1 236 235 238 240 +171 1 236 235 239 240 +172 2 238 235 239 240 +173 1 299 298 301 302 +174 1 299 298 301 303 +175 1 299 298 302 303 +176 2 301 298 302 303 +177 1 317 316 319 320 +178 1 317 316 319 321 +179 1 317 316 320 321 +180 2 319 316 320 321 +181 1 182 181 184 185 +182 1 182 181 184 186 +183 1 182 181 185 186 +184 2 184 181 185 186 +185 3 154 155 160 161 +186 4 154 155 156 160 +187 4 154 155 156 161 +188 5 156 155 161 160 +189 3 181 182 187 188 +190 4 181 182 183 187 +191 4 181 182 183 188 +192 5 183 182 188 187 +193 1 155 154 157 158 +194 1 155 154 157 159 +195 1 155 154 158 159 +196 2 157 154 158 159 +197 1 65 64 67 68 +198 1 65 64 67 69 +199 1 65 64 68 69 +200 2 67 64 68 69 +201 1 128 127 130 131 +202 1 128 127 130 132 +203 1 128 127 131 132 +204 2 130 127 131 132 +205 1 83 82 85 86 +206 1 83 82 85 87 +207 1 83 82 86 87 +208 2 85 82 86 87 +209 3 82 83 88 89 +210 4 82 83 84 88 +211 4 82 83 84 89 +212 5 84 83 89 88 +213 3 127 128 133 134 +214 4 127 128 129 133 +215 4 127 128 129 134 +216 5 129 128 134 133 +217 3 334 335 340 341 +218 4 334 335 336 340 +219 4 334 335 336 341 +220 5 336 335 341 340 +221 1 335 334 337 338 +222 1 335 334 337 339 +223 1 335 334 338 339 +224 2 337 334 338 339 +225 1 308 307 310 311 +226 1 308 307 310 312 +227 1 308 307 311 312 +228 2 310 307 311 312 +229 3 280 281 286 287 +230 4 280 281 282 286 +231 4 280 281 282 287 +232 5 282 281 287 286 +233 1 209 208 211 212 +234 1 209 208 211 213 +235 1 209 208 212 213 +236 2 211 208 212 213 +237 3 307 308 313 314 +238 4 307 308 309 313 +239 4 307 308 309 314 +240 5 309 308 314 313 +241 1 281 280 283 284 +242 1 281 280 283 285 +243 1 281 280 284 285 +244 2 283 280 284 285 +245 1 47 46 49 50 +246 1 47 46 49 51 +247 1 47 46 50 51 +248 2 49 46 50 51 +249 3 19 20 25 26 +250 4 19 20 21 25 +251 4 19 20 21 26 +252 5 21 20 26 25 +253 1 11 10 13 14 +254 1 11 10 13 15 +255 1 11 10 14 15 +256 2 13 10 14 15 +257 3 10 11 16 17 +258 4 10 11 12 16 +259 4 10 11 12 17 +260 5 12 11 17 16 +261 1 20 19 22 23 +262 1 20 19 22 24 +263 1 20 19 23 24 +264 2 22 19 23 24 +265 3 217 218 223 224 +266 4 217 218 219 223 +267 4 217 218 219 224 +268 5 219 218 224 223 +269 1 119 118 121 122 +270 1 119 118 121 123 +271 1 119 118 122 123 +272 2 121 118 122 123 +273 1 2 1 4 5 +274 1 2 1 4 6 +275 1 2 1 5 6 +276 2 4 1 5 6 +277 3 1 2 7 8 +278 4 1 2 3 7 +279 4 1 2 3 8 +280 5 3 2 8 7 +281 1 137 136 139 140 +282 1 137 136 139 141 +283 1 137 136 140 141 +284 2 139 136 140 141 +285 3 136 137 142 143 +286 4 136 137 138 142 +287 4 136 137 138 143 +288 5 138 137 143 142 +289 3 118 119 124 125 +290 4 118 119 120 124 +291 4 118 119 120 125 +292 5 120 119 125 124 +293 3 352 353 358 359 +294 4 352 353 354 358 +295 4 352 353 354 359 +296 5 354 353 359 358 +297 8 367 366 365 379 +298 8 367 366 365 380 +299 10 365 366 379 380 +300 9 367 366 379 380 +301 11 364 365 366 377 +302 11 364 365 366 378 +303 10 364 365 377 378 +304 10 366 365 377 378 +305 1 227 226 229 230 +306 1 227 226 229 231 +307 1 227 226 230 231 +308 2 229 226 230 231 +309 1 218 217 220 221 +310 1 218 217 220 222 +311 1 218 217 221 222 +312 2 220 217 221 222 +313 1 173 172 175 176 +314 1 173 172 175 177 +315 1 173 172 176 177 +316 2 175 172 176 177 +317 3 172 173 178 179 +318 4 172 173 174 178 +319 4 172 173 174 179 +320 5 174 173 179 178 +321 1 245 244 247 248 +322 1 245 244 247 249 +323 1 245 244 248 249 +324 2 247 244 248 249 +325 3 343 344 349 350 +326 4 343 344 345 349 +327 4 343 344 345 350 +328 5 345 344 350 349 +329 3 73 74 79 80 +330 4 73 74 75 79 +331 4 73 74 75 80 +332 5 75 74 80 79 +333 1 353 352 355 356 +334 1 353 352 355 357 +335 1 353 352 356 357 +336 2 355 352 356 357 +337 3 226 227 232 233 +338 4 226 227 228 232 +339 4 226 227 228 233 +340 5 228 227 233 232 +341 1 74 73 76 77 +342 1 74 73 76 78 +343 1 74 73 77 78 +344 2 76 73 77 78 +345 1 290 289 292 293 +346 1 290 289 292 294 +347 1 290 289 293 294 +348 2 292 289 293 294 diff --git a/examples/USER/fep/C7inEthanol/fep10/in.deletion b/examples/USER/fep/C7inEthanol/fep10/in.deletion new file mode 100644 index 0000000000..a7f09d09ba --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep10/in.deletion @@ -0,0 +1,57 @@ +# LAMMPS atomistic input script + +echo screen +units real +atom_style full + +pair_style hybrid lj/class2/coul/long 9.5 lj/class2/coul/long/soft 2 0.5 0.5 9.5 +bond_style class2 +angle_style class2 +dihedral_style class2 +improper_style class2 +pair_modify mix sixthpower tail yes +special_bonds lj/coul 0 0 1 + +read_data data.init_conf_with_heptane + +pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 1.0 +pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 1.0 +pair_coeff 3 6 lj/class2/coul/long/soft 0.10615754 3.80912744 1.0 +pair_coeff 4 6 lj/class2/coul/long/soft 0.02333374 3.66909137 1.0 +pair_coeff 5 6 lj/class2/coul/long/soft 0.00108740 3.57275476 1.0 + +pair_coeff 1 7 lj/class2/coul/long/soft 0.054 4.01 1.0 +pair_coeff 2 7 lj/class2/coul/long/soft 0.054 4.01 1.0 +pair_coeff 3 7 lj/class2/coul/long/soft 0.10615754 3.80912744 1.0 +pair_coeff 4 7 lj/class2/coul/long/soft 0.02333374 3.66909137 1.0 +pair_coeff 5 7 lj/class2/coul/long/soft 0.00108740 3.57275476 1.0 + +pair_coeff 1 8 lj/class2/coul/long/soft 0.02333374 3.66909137 1.0 +pair_coeff 2 8 lj/class2/coul/long/soft 0.02333374 3.66909137 1.0 +pair_coeff 3 8 lj/class2/coul/long/soft 0.06151694 3.31892497 1.0 +pair_coeff 4 8 lj/class2/coul/long/soft 0.02 2.995 1.0 +pair_coeff 5 8 lj/class2/coul/long/soft 0.00158519 2.66932028 1.0 + +timestep 1.0 +kspace_style pppm 1.0e-5 + +variable lambda equal ramp(1.0,0.0) +variable q1 equal -0.1590*v_lambda +variable q2 equal -0.1060*v_lambda +variable q3 equal 0.0530*v_lambda + +fix ADAPT all adapt/fep 10 & + pair lj/class2/coul/long/soft lambda 1*5 6*8 v_lambda & + atom charge 6 v_q1 & + atom charge 7 v_q2 & + atom charge 8 v_q3 & + after yes + +thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 +thermo_modify line one +thermo 100 + +fix 1 all nvt temp 300 300 100 +run 100000 + +write_data data.after_heptane_deletion diff --git a/examples/USER/fep/C7inEthanol/fep10/log.lammps b/examples/USER/fep/C7inEthanol/fep10/log.lammps new file mode 100644 index 0000000000..fbd4a49a3e --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep10/log.lammps @@ -0,0 +1,1125 @@ +LAMMPS (27 Nov 2018) +# LAMMPS atomistic input script + +echo screen + orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255) + 4 by 2 by 2 MPI processor grid +WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580) + reading atoms ... + 383 atoms + reading velocities ... + 383 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 9 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 342 bonds + reading angles ... + 562 angles + reading dihedrals ... + 534 dihedrals + reading impropers ... + 348 impropers + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 10 = max # of special neighbors +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.288287 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00279394 + estimated relative force accuracy = 8.41388e-06 + using double precision FFTs + 3d grid and FFT values/proc = 1296 90 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5 + ghost atom cutoff = 11.5 + binsize = 5.75, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/class2/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 13.61 | 13.92 | 14.89 Mbytes +Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 + 0 0 301.82904 533.3184 4321.3892 -79.144423 -422.82793 1 -0.159 -0.106 0.053 + 100 799.51858 297.06821 2966.9114 4321.3892 -67.550969 -405.81346 0.999 -0.158841 -0.105894 0.052947 + 200 1111.1841 310.89475 -1076.6004 4321.3892 -32.998901 -387.00525 0.998 -0.158682 -0.105788 0.052894 + 300 1459.1789 313.65424 320.85082 4321.3892 -29.026776 -386.17527 0.997 -0.158523 -0.105682 0.052841 + 400 1415.1559 311.37233 -4525.9921 4321.3892 -43.910969 -398.46112 0.996 -0.158364 -0.105576 0.052788 + 500 1489.9869 288.38744 -1783.6133 4321.3892 -59.978436 -388.3564 0.995 -0.158205 -0.10547 0.052735 + 600 1372.2162 300.78589 2406.4287 4321.3892 -58.529306 -401.025 0.994 -0.158046 -0.105364 0.052682 + 700 1273.4802 302.48787 1188.4083 4321.3892 -19.664773 -364.09847 0.993 -0.157887 -0.105258 0.052629 + 800 1379.5701 324.19685 3525.573 4321.3892 -6.5601902 -375.71324 0.992 -0.157728 -0.105152 0.052576 + 900 1417.4117 302.20264 580.80929 4321.3892 -31.492626 -375.60153 0.991 -0.157569 -0.105046 0.052523 + 1000 1423.0943 288.09813 -3390.5518 4321.3892 -50.795041 -378.84358 0.99 -0.15741 -0.10494 0.05247 + 1100 1339.6567 279.41478 -1585.8135 4321.3892 -65.305421 -383.46649 0.989 -0.157251 -0.104834 0.052417 + 1200 1283.0804 297.57659 -5628.1846 4321.3892 -61.457533 -400.2989 0.988 -0.157092 -0.104728 0.052364 + 1300 1374.8154 302.95867 2800.3971 4321.3892 -25.223933 -370.19371 0.987 -0.156933 -0.104622 0.052311 + 1400 1548.7979 314.63757 169.32405 4321.3892 -9.2461401 -367.51433 0.986 -0.156774 -0.104516 0.052258 + 1500 1543.4384 302.78598 2667.3171 4321.3892 -28.872419 -373.64556 0.985 -0.156615 -0.10441 0.052205 + 1600 1505.9924 307.4754 -3144.1719 4321.3892 -42.805804 -392.91864 0.984 -0.156456 -0.104304 0.052152 + 1700 1519.2347 291.11376 -51.878589 4321.3892 -44.622256 -376.1046 0.983 -0.156297 -0.104198 0.052099 + 1800 1442.3107 297.91891 1568.4932 4321.3892 -38.314165 -377.54533 0.982 -0.156138 -0.104092 0.052046 + 1900 1416.7513 299.44141 -3439.0539 4321.3892 -34.396006 -375.36079 0.981 -0.155979 -0.103986 0.051993 + 2000 1320.1308 311.55135 -4036.9906 4321.3892 -38.635681 -393.38969 0.98 -0.15582 -0.10388 0.05194 + 2100 1352.1874 294.77184 1722.2251 4321.3892 -52.682147 -388.32983 0.979 -0.155661 -0.103774 0.051887 + 2200 1398.9382 275.77965 -798.41267 4321.3892 -87.333361 -401.35522 0.978 -0.155502 -0.103668 0.051834 + 2300 1401.8526 288.31697 1440.4268 4321.3892 -95.443884 -423.7416 0.977 -0.155343 -0.103562 0.051781 + 2400 1410.2793 300.6133 1047.3407 4321.3892 -67.450573 -409.74975 0.976 -0.155184 -0.103456 0.051728 + 2500 1342.2665 304.4924 4512.7456 4321.3892 -46.485002 -393.20119 0.975 -0.155025 -0.10335 0.051675 + 2600 1399.6709 304.59021 -1440.2459 4321.3892 -41.296463 -388.12403 0.974 -0.154866 -0.103244 0.051622 + 2700 1393.5595 307.63992 1801.3517 4321.3892 -35.974699 -386.27487 0.973 -0.154707 -0.103138 0.051569 + 2800 1416.1276 301.99824 680.3111 4321.3892 -37.283922 -381.16009 0.972 -0.154548 -0.103032 0.051516 + 2900 1467.076 290.21584 -655.51621 4321.3892 -55.113989 -385.5739 0.971 -0.154389 -0.102926 0.051463 + 3000 1507.7721 284.82664 2047.2406 4321.3892 -81.291143 -405.61453 0.97 -0.15423 -0.10282 0.05141 + 3100 1470.3382 285.07726 -4149.6477 4321.3892 -85.012313 -409.62108 0.969 -0.154071 -0.102714 0.051357 + 3200 1514.1911 299.64651 1428.5333 4321.3892 -52.958903 -394.15722 0.968 -0.153912 -0.102608 0.051304 + 3300 1511.3429 311.60785 36.886282 4321.3892 -40.626937 -395.44527 0.967 -0.153753 -0.102502 0.051251 + 3400 1570.8737 299.11947 3828.1184 4321.3892 -43.612199 -384.2104 0.966 -0.153594 -0.102396 0.051198 + 3500 1588.4825 297.08441 2021.8438 4321.3892 -52.83333 -391.11427 0.965 -0.153435 -0.10229 0.051145 + 3600 1514.3641 294.38448 510.47993 4321.3892 -76.148011 -411.35462 0.964 -0.153276 -0.102184 0.051092 + 3700 1579.6325 267.42535 1976.3472 4321.3892 -92.292608 -396.80168 0.963 -0.153117 -0.102078 0.051039 + 3800 1579.4417 305.93263 -2594.8587 4321.3892 -60.46367 -408.8198 0.962 -0.152958 -0.101972 0.050986 + 3900 1556.0604 295.41636 -2413.3469 4321.3892 -39.598538 -375.98011 0.961 -0.152799 -0.101866 0.050933 + 4000 1480.4195 291.39244 23.97447 4321.3892 -39.171532 -370.9712 0.96 -0.15264 -0.10176 0.05088 + 4100 1427.5893 302.95007 -136.92129 4321.3892 -61.300632 -406.26062 0.959 -0.152481 -0.101654 0.050827 + 4200 1507.0531 290.0336 -1924.0805 4321.3892 -78.49136 -408.74376 0.958 -0.152322 -0.101548 0.050774 + 4300 1530.443 301.52983 1346.5118 4321.3892 -65.981817 -409.32462 0.957 -0.152163 -0.101442 0.050721 + 4400 1522.4039 296.09695 2033.2832 4321.3892 -38.949103 -376.10565 0.956 -0.152004 -0.101336 0.050668 + 4500 1469.3288 299.67261 -2870.5264 4321.3892 -36.881907 -378.10995 0.955 -0.151845 -0.10123 0.050615 + 4600 1476.1078 317.35258 -43.577562 4321.3892 -46.136233 -407.49591 0.954 -0.151686 -0.101124 0.050562 + 4700 1521.8164 285.69675 -2599.4101 4321.3892 -67.71719 -393.03135 0.953 -0.151527 -0.101018 0.050509 + 4800 1567.0075 297.89711 -3002.7695 4321.3892 -82.138424 -421.34476 0.952 -0.151368 -0.100912 0.050456 + 4900 1603.8725 292.54174 392.88991 4321.3892 -77.729344 -410.83769 0.951 -0.151209 -0.100806 0.050403 + 5000 1596.5842 324.83308 522.49599 4321.3892 -37.736703 -407.6142 0.95 -0.15105 -0.1007 0.05035 + 5100 1606.1392 312.9193 -878.4909 4321.3892 -35.650262 -391.96191 0.949 -0.150891 -0.100594 0.050297 + 5200 1596.9711 301.10369 4932.6479 4321.3892 -53.77998 -396.63755 0.948 -0.150732 -0.100488 0.050244 + 5300 1465.77 299.48781 -279.78852 4321.3892 -74.767934 -415.78555 0.947 -0.150573 -0.100382 0.050191 + 5400 1373.2951 283.80778 -213.42159 4321.3892 -98.619463 -421.78271 0.946 -0.150414 -0.100276 0.050138 + 5500 1420.5231 264.12997 -2228.6488 4321.3892 -130.10614 -430.86286 0.945 -0.150255 -0.10017 0.050085 + 5600 1515.9938 266.04428 -2171.6706 4321.3892 -108.55638 -411.49288 0.944 -0.150096 -0.100064 0.050032 + 5700 1549.72 276.23021 1058.2904 4321.3892 -77.55162 -392.08652 0.943 -0.149937 -0.099958 0.049979 + 5800 1522.7747 296.33023 2834.8108 4321.3892 -52.620617 -390.0428 0.942 -0.149778 -0.099852 0.049926 + 5900 1501.6416 310.56588 2024.1237 4321.3892 -35.466522 -389.0984 0.941 -0.149619 -0.099746 0.049873 + 6000 1518.1573 305.31866 90.498107 4321.3892 -37.024388 -384.68142 0.94 -0.14946 -0.09964 0.04982 + 6100 1492.5011 298.08903 1653.7952 4321.3892 -59.680839 -399.1057 0.939 -0.149301 -0.099534 0.049767 + 6200 1441.766 282.17236 -1566.1626 4321.3892 -77.565829 -398.86687 0.938 -0.149142 -0.099428 0.049714 + 6300 1425.2832 297.96681 -2194.5697 4321.3892 -58.623811 -397.90951 0.937 -0.148983 -0.099322 0.049661 + 6400 1555.6883 320.41355 286.39321 4321.3892 -19.662831 -384.50795 0.936 -0.148824 -0.099216 0.049608 + 6500 1569.0293 301.95644 -1411.1846 4321.3892 -24.09389 -367.92246 0.935 -0.148665 -0.09911 0.049555 + 6600 1459.2486 303.94603 428.05651 4321.3892 -48.559803 -394.65386 0.934 -0.148506 -0.099004 0.049502 + 6700 1407.3379 307.53794 1933.383 4321.3892 -65.054887 -415.23894 0.933 -0.148347 -0.098898 0.049449 + 6800 1396.4378 283.43758 -1552.7689 4321.3892 -67.772351 -390.51406 0.932 -0.148188 -0.098792 0.049396 + 6900 1312.334 294.20856 -86.309891 4321.3892 -60.748487 -395.75478 0.931 -0.148029 -0.098686 0.049343 + 7000 1328.9804 309.35057 -1620.5208 4321.3892 -35.894847 -388.14288 0.93 -0.14787 -0.09858 0.04929 + 7100 1271.3608 307.56399 -1880.8175 4321.3892 -18.413736 -368.62745 0.929 -0.147711 -0.098474 0.049237 + 7200 1280.4326 306.93914 -851.36608 4321.3892 -46.917022 -396.41924 0.928 -0.147552 -0.098368 0.049184 + 7300 1365.3317 299.9729 828.31029 4321.3892 -75.239942 -416.80992 0.927 -0.147393 -0.098262 0.049131 + 7400 1450.2442 315.71577 -2258.2975 4321.3892 -77.889538 -437.38543 0.926 -0.147234 -0.098156 0.049078 + 7500 1506.8723 300.07141 -1066.1338 4321.3892 -81.309686 -422.99183 0.925 -0.147075 -0.09805 0.049025 + 7600 1479.5677 300.46763 2522.7745 4321.3892 -59.141607 -401.27491 0.924 -0.146916 -0.097944 0.048972 + 7700 1486.7071 313.96637 534.54997 4321.3892 -32.408256 -389.91217 0.923 -0.146757 -0.097838 0.048919 + 7800 1460.0973 321.9645 5106.3828 4321.3892 -36.110275 -402.72141 0.922 -0.146598 -0.097732 0.048866 + 7900 1473.6768 307.50736 -3942.5615 4321.3892 -65.330897 -415.48013 0.921 -0.146439 -0.097626 0.048813 + 8000 1504.0498 294.39848 -1832.9535 4321.3892 -70.459732 -405.68229 0.92 -0.14628 -0.09752 0.04876 + 8100 1468.7781 304.28718 -189.43195 4321.3892 -55.133331 -401.61584 0.919 -0.146121 -0.097414 0.048707 + 8200 1557.1646 319.02283 4230.5317 4321.3892 -47.629777 -410.89132 0.918 -0.145962 -0.097308 0.048654 + 8300 1556.6952 293.4999 181.18352 4321.3892 -69.981799 -404.18117 0.917 -0.145803 -0.097202 0.048601 + 8400 1451.0615 274.30746 1400.9176 4321.3892 -92.417033 -404.76255 0.916 -0.145644 -0.097096 0.048548 + 8500 1390.1269 299.11094 -1413.3952 4321.3892 -73.457265 -414.04575 0.915 -0.145485 -0.09699 0.048495 + 8600 1526.8274 293.96637 -966.76211 4321.3892 -62.221729 -396.95226 0.914 -0.145326 -0.096884 0.048442 + 8700 1502.3239 300.59003 2603.3929 4321.3892 -51.141883 -393.41456 0.913 -0.145167 -0.096778 0.048389 + 8800 1477.6603 308.15475 -3167.6166 4321.3892 -51.633564 -402.51996 0.912 -0.145008 -0.096672 0.048336 + 8900 1404.4793 281.16982 486.65033 4321.3892 -84.815835 -404.97531 0.911 -0.144849 -0.096566 0.048283 + 9000 1424.7846 298.03984 -324.86358 4321.3892 -100.12166 -439.49052 0.91 -0.14469 -0.09646 0.04823 + 9100 1459.1724 296.61591 2439.8998 4321.3892 -85.458332 -423.2058 0.909 -0.144531 -0.096354 0.048177 + 9200 1531.9879 285.76254 -703.26192 4321.3892 -70.24585 -395.63492 0.908 -0.144372 -0.096248 0.048124 + 9300 1531.1159 309.08622 480.80176 4321.3892 -59.014943 -410.96197 0.907 -0.144213 -0.096142 0.048071 + 9400 1364.9221 302.81366 4047.2007 4321.3892 -46.537085 -391.34175 0.906 -0.144054 -0.096036 0.048018 + 9500 1319.5761 315.47312 -2178.3733 4321.3892 -40.286299 -399.5059 0.905 -0.143895 -0.09593 0.047965 + 9600 1391.9897 283.75501 5823.4447 4321.3892 -60.734392 -383.83755 0.904 -0.143736 -0.095824 0.047912 + 9700 1404.1358 290.17475 -1708.2225 4321.3892 -80.431455 -410.84458 0.903 -0.143577 -0.095718 0.047859 + 9800 1445.6242 292.05836 44.59996 4321.3892 -62.767593 -395.32553 0.902 -0.143418 -0.095612 0.047806 + 9900 1365.5774 298.31941 -223.25286 4321.3892 -35.976309 -375.6635 0.901 -0.143259 -0.095506 0.047753 + 10000 1343.7083 299.18429 1708.9208 4321.3892 -34.382217 -375.05423 0.9 -0.1431 -0.0954 0.0477 + 10100 1282.9797 308.71854 -652.52818 4321.3892 -46.004329 -397.5327 0.899 -0.142941 -0.095294 0.047647 + 10200 1278.3479 312.09094 2652.1454 4321.3892 -67.04801 -422.41643 0.898 -0.142782 -0.095188 0.047594 + 10300 1253.7734 284.06759 4280.0315 4321.3892 -101.02383 -424.48292 0.897 -0.142623 -0.095082 0.047541 + 10400 1213.7166 279.67797 3325.4782 4321.3892 -118.3233 -436.78406 0.896 -0.142464 -0.094976 0.047488 + 10500 1328.4058 300.54216 4902.639 4321.3892 -84.105683 -426.32386 0.895 -0.142305 -0.09487 0.047435 + 10600 1465.8074 301.81404 -2332.3657 4321.3892 -68.683729 -412.35015 0.894 -0.142146 -0.094764 0.047382 + 10700 1497.7154 299.59422 -974.5001 4321.3892 -48.852191 -389.99098 0.893 -0.141987 -0.094658 0.047329 + 10800 1508.0315 297.19353 -2907.1175 4321.3892 -32.148071 -370.55326 0.892 -0.141828 -0.094552 0.047276 + 10900 1506.1204 313.07882 2531.8457 4321.3892 -35.85479 -392.34808 0.891 -0.141669 -0.094446 0.047223 + 11000 1485.6 299.93491 -671.40624 4321.3892 -69.205125 -410.73184 0.89 -0.14151 -0.09434 0.04717 + 11100 1508.5851 288.40496 1294.2822 4321.3892 -77.440587 -405.8385 0.889 -0.141351 -0.094234 0.047117 + 11200 1474.6083 290.25797 2987.3865 4321.3892 -72.14407 -402.65195 0.888 -0.141192 -0.094128 0.047064 + 11300 1519.2505 289.05307 -2966.9913 4321.3892 -58.245234 -387.38113 0.887 -0.141033 -0.094022 0.047011 + 11400 1462.5515 311.58023 -276.8416 4321.3892 -42.351822 -397.13871 0.886 -0.140874 -0.093916 0.046958 + 11500 1475.7244 307.61084 2290.9877 4321.3892 -48.393446 -398.6605 0.885 -0.140715 -0.09381 0.046905 + 11600 1468.7527 296.95781 -803.58343 4321.3892 -64.065362 -402.20214 0.884 -0.140556 -0.093704 0.046852 + 11700 1495.5499 272.8082 1850.6135 4321.3892 -78.218691 -388.85705 0.883 -0.140397 -0.093598 0.046799 + 11800 1476.2318 312.6592 3001.618 4321.3892 -47.892144 -403.90762 0.882 -0.140238 -0.093492 0.046746 + 11900 1445.4409 313.62658 -1689.0219 4321.3892 -31.056706 -388.1737 0.881 -0.140079 -0.093386 0.046693 + 12000 1440.4924 302.97275 620.04023 4321.3892 -48.25552 -393.24133 0.88 -0.13992 -0.09328 0.04664 + 12100 1466.3791 291.42456 -122.21844 4321.3892 -65.244678 -397.08092 0.879 -0.139761 -0.093174 0.046587 + 12200 1372.8119 295.25634 -468.12311 4321.3892 -74.393155 -410.59253 0.878 -0.139602 -0.093068 0.046534 + 12300 1463.0819 297.06434 -3829.052 4321.3892 -75.441852 -413.69993 0.877 -0.139443 -0.092962 0.046481 + 12400 1405.0799 298.62743 4292.7505 4321.3892 -58.637954 -398.67588 0.876 -0.139284 -0.092856 0.046428 + 12500 1447.8319 325.69871 -1542.3571 4321.3892 -34.894417 -405.75758 0.875 -0.139125 -0.09275 0.046375 + 12600 1582.0637 314.7589 -145.67134 4321.3892 -38.271649 -396.67799 0.874 -0.138966 -0.092644 0.046322 + 12700 1522.5446 290.57958 -6210.2061 4321.3892 -69.834003 -400.70809 0.873 -0.138807 -0.092538 0.046269 + 12800 1422.2014 310.50159 -988.79272 4321.3892 -73.672571 -427.23124 0.872 -0.138648 -0.092432 0.046216 + 12900 1348.5691 297.20165 2670.8527 4321.3892 -66.793998 -405.20843 0.871 -0.138489 -0.092326 0.046163 + 13000 1167.9127 297.59296 -5707.7473 4321.3892 -58.116875 -396.97688 0.87 -0.13833 -0.09222 0.04611 + 13100 1116.8856 303.87235 2720.6474 4321.3892 -53.019804 -399.02996 0.869 -0.138171 -0.092114 0.046057 + 13200 1093.7912 297.08227 -3447.08 4321.3892 -52.126306 -390.40481 0.868 -0.138012 -0.092008 0.046004 + 13300 1111.8549 304.87324 837.71201 4321.3892 -56.938878 -404.08873 0.867 -0.137853 -0.091902 0.045951 + 13400 1185.52 295.71627 -1690.5318 4321.3892 -64.452351 -401.17543 0.866 -0.137694 -0.091796 0.045898 + 13500 1202.3081 303.17794 -823.49168 4321.3892 -70.380678 -415.60014 0.865 -0.137535 -0.09169 0.045845 + 13600 1236.2635 297.94265 -4363.6264 4321.3892 -67.89628 -407.15447 0.864 -0.137376 -0.091584 0.045792 + 13700 1175.5566 297.93837 -858.47349 4321.3892 -65.744991 -404.9983 0.863 -0.137217 -0.091478 0.045739 + 13800 1114.0434 308.64566 4236.3317 4321.3892 -61.568294 -413.01368 0.862 -0.137058 -0.091372 0.045686 + 13900 1161.0874 293.79546 -5285.5947 4321.3892 -45.962415 -380.49833 0.861 -0.136899 -0.091266 0.045633 + 14000 1182.9257 317.3683 5742.7486 4321.3892 -21.262636 -382.64022 0.86 -0.13674 -0.09116 0.04558 + 14100 1225.0526 308.56488 -5126.5601 4321.3892 -24.543463 -375.89687 0.859 -0.136581 -0.091054 0.045527 + 14200 1153.1328 312.50717 -2967.7283 4321.3892 -60.266416 -416.10878 0.858 -0.136422 -0.090948 0.045474 + 14300 1146.2023 280.3445 1161.8108 4321.3892 -69.486462 -388.70617 0.857 -0.136263 -0.090842 0.045421 + 14400 1048.1464 298.02449 223.2749 4321.3892 -54.587909 -393.93929 0.856 -0.136104 -0.090736 0.045368 + 14500 1070.075 312.49431 5073.2368 4321.3892 -34.587521 -390.41524 0.855 -0.135945 -0.09063 0.045315 + 14600 1100.5549 311.79571 -1064.3385 4321.3892 -35.289832 -390.32208 0.854 -0.135786 -0.090524 0.045262 + 14700 1141.1659 307.51884 -3133.3242 4321.3892 -55.875888 -406.0382 0.853 -0.135627 -0.090418 0.045209 + 14800 1073.1447 291.30857 1547.0991 4321.3892 -64.340939 -396.04511 0.852 -0.135468 -0.090312 0.045156 + 14900 1123.2553 291.73711 -2802.8061 4321.3892 -54.421905 -386.61403 0.851 -0.135309 -0.090206 0.045103 + 15000 1114.115 307.84429 -1364.0879 4321.3892 -33.109336 -383.64222 0.85 -0.13515 -0.0901 0.04505 + 15100 1164.6567 300.94823 -2069.528 4321.3892 -35.105444 -377.78599 0.849 -0.134991 -0.089994 0.044997 + 15200 1184.8632 299.9947 2344.5372 4321.3892 -66.859769 -408.45457 0.848 -0.134832 -0.089888 0.044944 + 15300 1133.0897 284.53436 2090.3525 4321.3892 -79.072232 -403.06281 0.847 -0.134673 -0.089782 0.044891 + 15400 1145.1322 289.84745 -1971.5776 4321.3892 -68.284194 -398.32463 0.846 -0.134514 -0.089676 0.044838 + 15500 1222.2926 295.29948 2244.7691 4321.3892 -53.884117 -390.13261 0.845 -0.134355 -0.08957 0.044785 + 15600 1251.4967 304.81618 -1953.7928 4321.3892 -38.604608 -385.68948 0.844 -0.134196 -0.089464 0.044732 + 15700 1240.8469 303.46279 826.91683 4321.3892 -30.607525 -376.15133 0.843 -0.134037 -0.089358 0.044679 + 15800 1219.1611 319.00067 -1882.5451 4321.3892 -0.73884969 -363.97516 0.842 -0.133878 -0.089252 0.044626 + 15900 1144.2072 335.88205 -2136.2347 4321.3892 2.110362 -380.34827 0.841 -0.133719 -0.089146 0.044573 + 16000 1240.2659 305.70264 774.86413 4321.3892 -34.125517 -382.21977 0.84 -0.13356 -0.08904 0.04452 + 16100 1391.7542 287.34396 -1075.3773 4321.3892 -52.59834 -379.78812 0.839 -0.133401 -0.088934 0.044467 + 16200 1369.7226 290.97976 4455.7316 4321.3892 -63.473331 -394.80309 0.838 -0.133242 -0.088828 0.044414 + 16300 1316.9074 284.33437 -3479.2716 4321.3892 -72.185243 -395.9481 0.837 -0.133083 -0.088722 0.044361 + 16400 1259.0753 290.72643 658.74002 4321.3892 -69.16996 -400.21126 0.836 -0.132924 -0.088616 0.044308 + 16500 1177.4315 298.63425 2602.0401 4321.3892 -40.303268 -380.34896 0.835 -0.132765 -0.08851 0.044255 + 16600 1189.6838 321.66061 -2924.4672 4321.3892 -27.148933 -393.41403 0.834 -0.132606 -0.088404 0.044202 + 16700 1208.7035 304.84052 3402.9152 4321.3892 -46.461362 -393.57395 0.833 -0.132447 -0.088298 0.044149 + 16800 1212.786 279.96838 -31.755067 4321.3892 -71.104128 -389.89556 0.832 -0.132288 -0.088192 0.044096 + 16900 1209.7139 313.41749 -1457.8898 4321.3892 -69.242419 -426.12134 0.831 -0.132129 -0.088086 0.044043 + 17000 1238.1275 293.25744 2783.1552 4321.3892 -64.082981 -398.00627 0.83 -0.13197 -0.08798 0.04399 + 17100 1172.8856 298.05147 -2417.1006 4321.3892 -59.484397 -398.8665 0.829 -0.131811 -0.087874 0.043937 + 17200 1179.4476 289.85397 -847.04845 4321.3892 -60.792064 -390.83992 0.828 -0.131652 -0.087768 0.043884 + 17300 1233.4856 292.7474 2406.1463 4321.3892 -55.682432 -389.02495 0.827 -0.131493 -0.087662 0.043831 + 17400 1213.699 310.39453 4068.6111 4321.3892 -41.927296 -395.36406 0.826 -0.131334 -0.087556 0.043778 + 17500 1261.096 310.77669 -1741.8794 4321.3892 -39.991758 -393.86368 0.825 -0.131175 -0.08745 0.043725 + 17600 1304.102 296.18009 -501.91042 4321.3892 -68.374229 -405.62545 0.824 -0.131016 -0.087344 0.043672 + 17700 1290.1381 284.10525 -3320.2214 4321.3892 -87.315777 -410.81774 0.823 -0.130857 -0.087238 0.043619 + 17800 1394.2427 294.71923 986.86455 4321.3892 -80.410117 -415.9979 0.822 -0.130698 -0.087132 0.043566 + 17900 1370.9549 297.02564 4129.2371 4321.3892 -55.220422 -393.43444 0.821 -0.130539 -0.087026 0.043513 + 18000 1258.6911 307.46081 4318.6981 4321.3892 -50.8644 -400.96063 0.82 -0.13038 -0.08692 0.04346 + 18100 1359.2081 304.8455 263.08921 4321.3892 -44.474014 -391.59227 0.819 -0.130221 -0.086814 0.043407 + 18200 1429.6085 295.04443 1256.3628 4321.3892 -33.505885 -369.46397 0.818 -0.130062 -0.086708 0.043354 + 18300 1366.6088 289.63599 -2161.05 4321.3892 -30.892209 -360.69186 0.817 -0.129903 -0.086602 0.043301 + 18400 1303.4786 296.36887 -1846.2247 4321.3892 -40.773084 -378.23926 0.816 -0.129744 -0.086496 0.043248 + 18500 1169.3623 293.93601 1944.684 4321.3892 -60.858162 -395.55411 0.815 -0.129585 -0.08639 0.043195 + 18600 1161.6407 292.34389 3029.9102 4321.3892 -77.951818 -410.83487 0.814 -0.129426 -0.086284 0.043142 + 18700 1169.6844 285.76174 3134.5812 4321.3892 -91.447518 -416.83568 0.813 -0.129267 -0.086178 0.043089 + 18800 1191.1333 286.48252 -1858.9691 4321.3892 -79.472587 -405.68148 0.812 -0.129108 -0.086072 0.043036 + 18900 1156.0333 296.9935 3536.3454 4321.3892 -43.103317 -381.28073 0.811 -0.128949 -0.085966 0.042983 + 19000 1103.9581 325.87338 -1431.0285 4321.3892 -35.23606 -406.29812 0.81 -0.12879 -0.08586 0.04293 + 19100 1116.3523 304.94286 1086.042 4321.3892 -49.673636 -396.90275 0.809 -0.128631 -0.085754 0.042877 + 19200 1112.7042 276.91079 953.34225 4321.3892 -75.261453 -390.57131 0.808 -0.128472 -0.085648 0.042824 + 19300 1062.7683 304.21126 246.60379 4321.3892 -84.94467 -431.34074 0.807 -0.128313 -0.085542 0.042771 + 19400 1060.0931 288.98987 -1586.2189 4321.3892 -77.160065 -406.224 0.806 -0.128154 -0.085436 0.042718 + 19500 1093.3706 306.09827 -622.62184 4321.3892 -45.071662 -393.6164 0.805 -0.127995 -0.08533 0.042665 + 19600 1131.8671 312.95674 -962.12615 4321.3892 -27.889216 -384.2435 0.804 -0.127836 -0.085224 0.042612 + 19700 1082.8301 307.15807 606.37667 4321.3892 -43.610608 -393.36211 0.803 -0.127677 -0.085118 0.042559 + 19800 1125.3684 290.93294 4747.3332 4321.3892 -73.368119 -404.64457 0.802 -0.127518 -0.085012 0.042506 + 19900 1157.3181 304.90811 -9.7680339 4321.3892 -70.397459 -417.58701 0.801 -0.127359 -0.084906 0.042453 + 20000 1226.659 297.36504 267.49004 4321.3892 -53.416817 -392.01731 0.8 -0.1272 -0.0848 0.0424 + 20100 1187.6033 309.36448 -699.31156 4321.3892 -52.75135 -405.01522 0.799 -0.127041 -0.084694 0.042347 + 20200 1186.4985 288.79174 -2596.8801 4321.3892 -64.389978 -393.2283 0.798 -0.126882 -0.084588 0.042294 + 20300 1188.3024 287.06357 1254.6686 4321.3892 -60.836497 -387.70702 0.797 -0.126723 -0.084482 0.042241 + 20400 1208.7272 306.38942 362.79122 4321.3892 -17.314665 -366.19094 0.796 -0.126564 -0.084376 0.042188 + 20500 1326.2146 317.17793 -308.85943 4321.3892 -17.684634 -378.84545 0.795 -0.126405 -0.08427 0.042135 + 20600 1320.3025 298.7281 3540.9569 4321.3892 -47.095036 -387.2476 0.794 -0.126246 -0.084164 0.042082 + 20700 1452.7124 304.09855 -1055.223 4321.3892 -65.499228 -411.76696 0.793 -0.126087 -0.084058 0.042029 + 20800 1488.5799 292.85356 5644.6383 4321.3892 -64.552459 -398.01585 0.792 -0.125928 -0.083952 0.041976 + 20900 1497.926 308.55708 -1163.5757 4321.3892 -46.313545 -397.65806 0.791 -0.125769 -0.083846 0.041923 + 21000 1502.9589 323.70537 2412.1226 4321.3892 -18.022459 -386.61587 0.79 -0.12561 -0.08374 0.04187 + 21100 1390.5107 317.13265 62.524255 4321.3892 5.0613693 -356.04788 0.789 -0.125451 -0.083634 0.041817 + 21200 1412.1218 311.47714 -2977.4167 4321.3892 -35.352091 -390.02159 0.788 -0.125292 -0.083528 0.041764 + 21300 1421.9294 282.57108 3887.2085 4321.3892 -51.276835 -373.03189 0.787 -0.125133 -0.083422 0.041711 + 21400 1444.7274 302.0349 2186.2322 4321.3892 -51.509822 -395.42773 0.786 -0.124974 -0.083316 0.041658 + 21500 1427.3159 304.70461 1837.9402 4321.3892 -43.899246 -390.85707 0.785 -0.124815 -0.08321 0.041605 + 21600 1360.3787 311.38462 519.1464 4321.3892 -41.841973 -396.40612 0.784 -0.124656 -0.083104 0.041552 + 21700 1339.7688 309.03045 -2149.5652 4321.3892 -60.078766 -411.9623 0.783 -0.124497 -0.082998 0.041499 + 21800 1331.2977 281.16231 1283.3741 4321.3892 -82.921144 -403.07208 0.782 -0.124338 -0.082892 0.041446 + 21900 1289.5255 284.24408 -1374.6307 4321.3892 -69.856777 -393.51683 0.781 -0.124179 -0.082786 0.041393 + 22000 1229.6526 307.83252 83.65886 4321.3892 -45.078967 -395.59845 0.78 -0.12402 -0.08268 0.04134 + 22100 1247.7477 290.7094 -2361.7754 4321.3892 -43.135688 -374.1576 0.779 -0.123861 -0.082574 0.041287 + 22200 1209.5132 312.26215 3660.4257 4321.3892 -49.010815 -404.57418 0.778 -0.123702 -0.082468 0.041234 + 22300 1196.0989 294.24094 -2791.8484 4321.3892 -60.459176 -395.50234 0.777 -0.123543 -0.082362 0.041181 + 22400 1333.7362 301.88122 1108.368 4321.3892 -71.185538 -414.92846 0.776 -0.123384 -0.082256 0.041128 + 22500 1364.4108 292.94974 -1250.9244 4321.3892 -68.309337 -401.88225 0.775 -0.123225 -0.08215 0.041075 + 22600 1442.2675 300.98285 808.37744 4321.3892 -25.324579 -368.04455 0.774 -0.123066 -0.082044 0.041022 + 22700 1501.0846 324.69359 -1190.1385 4321.3892 -24.114974 -393.83365 0.773 -0.122907 -0.081938 0.040969 + 22800 1474.9403 300.33458 -1466.1376 4321.3892 -57.925163 -399.90697 0.772 -0.122748 -0.081832 0.040916 + 22900 1569.9331 298.79394 644.70397 4321.3892 -70.055371 -410.2829 0.771 -0.122589 -0.081726 0.040863 + 23000 1465.4553 301.21472 361.82149 4321.3892 -67.429306 -410.41331 0.77 -0.12243 -0.08162 0.04081 + 23100 1419.6441 290.57376 -587.38256 4321.3892 -50.799621 -381.66708 0.769 -0.122271 -0.081514 0.040757 + 23200 1368.865 311.70909 -2238.6641 4321.3892 -17.684756 -372.61837 0.768 -0.122112 -0.081408 0.040704 + 23300 1336.8213 323.14446 93.895987 4321.3892 -16.467863 -384.42258 0.767 -0.121953 -0.081302 0.040651 + 23400 1360.8315 298.57424 1516.6034 4321.3892 -40.814839 -380.7922 0.766 -0.121794 -0.081196 0.040598 + 23500 1351.539 303.7375 -404.0141 4321.3892 -61.007777 -406.86438 0.765 -0.121635 -0.08109 0.040545 + 23600 1363.6881 300.80512 472.8006 4321.3892 -58.927373 -401.44496 0.764 -0.121476 -0.080984 0.040492 + 23700 1471.6837 284.27265 4524.524 4321.3892 -57.019311 -380.71188 0.763 -0.121317 -0.080878 0.040439 + 23800 1458.2836 311.35475 2958.1711 4321.3892 -36.757198 -391.28733 0.762 -0.121158 -0.080772 0.040386 + 23900 1475.3449 314.19056 -5056.1931 4321.3892 -10.631246 -368.39043 0.761 -0.120999 -0.080666 0.040333 + 24000 1427.5747 320.97357 4016.7518 4321.3892 -12.336437 -377.81924 0.76 -0.12084 -0.08056 0.04028 + 24100 1253.7445 281.45033 -684.85249 4321.3892 -56.783742 -377.26263 0.759 -0.120681 -0.080454 0.040227 + 24200 1304.6199 288.86266 -3435.8033 4321.3892 -66.758372 -395.67745 0.758 -0.120522 -0.080348 0.040174 + 24300 1316.3365 289.94297 -1962.8339 4321.3892 -49.635887 -379.78509 0.757 -0.120363 -0.080242 0.040121 + 24400 1349.931 303.90991 1167.3818 4321.3892 -27.35888 -373.41181 0.756 -0.120204 -0.080136 0.040068 + 24500 1311.5021 317.81796 -2853.2683 4321.3892 -28.467155 -390.35676 0.755 -0.120045 -0.08003 0.040015 + 24600 1301.5314 297.52941 -2636.4547 4321.3892 -41.933373 -380.72102 0.754 -0.119886 -0.079924 0.039962 + 24700 1274.6876 297.62619 1015.9082 4321.3892 -79.429899 -418.32775 0.753 -0.119727 -0.079818 0.039909 + 24800 1309.5668 272.1133 -5112.7843 4321.3892 -95.314069 -405.16117 0.752 -0.119568 -0.079712 0.039856 + 24900 1267.9231 304.24669 2027.0979 4321.3892 -73.446014 -419.88242 0.751 -0.119409 -0.079606 0.039803 + 25000 1257.2762 304.19748 1297.1305 4321.3892 -49.738555 -396.11893 0.75 -0.11925 -0.0795 0.03975 + 25100 1173.3986 293.85485 -1475.2161 4321.3892 -43.74911 -378.35265 0.749 -0.119091 -0.079394 0.039697 + 25200 1173.843 298.1298 2597.8521 4321.3892 -40.67815 -380.14944 0.748 -0.118932 -0.079288 0.039644 + 25300 1136.7181 293.32335 -853.66595 4321.3892 -66.321484 -400.31982 0.747 -0.118773 -0.079182 0.039591 + 25400 1141.687 283.44438 4228.0305 4321.3892 -85.802063 -408.55151 0.746 -0.118614 -0.079076 0.039538 + 25500 1122.8881 277.74514 -276.2015 4321.3892 -67.561071 -383.82098 0.745 -0.118455 -0.07897 0.039485 + 25600 1209.4385 301.87174 1230.8279 4321.3892 -41.558744 -385.29087 0.744 -0.118296 -0.078864 0.039432 + 25700 1379.9686 320.34652 -2536.8067 4321.3892 -39.616657 -404.38544 0.743 -0.118137 -0.078758 0.039379 + 25800 1506.8861 289.8209 -1053.8077 4321.3892 -43.250299 -373.26051 0.742 -0.117978 -0.078652 0.039326 + 25900 1393.0407 299.45019 -2853.9015 4321.3892 -60.337778 -401.31256 0.741 -0.117819 -0.078546 0.039273 + 26000 1360.867 274.31128 -4562.0627 4321.3892 -91.584464 -403.93434 0.74 -0.11766 -0.07844 0.03922 + 26100 1306.3464 274.58682 1939.1072 4321.3892 -89.583065 -402.24668 0.739 -0.117501 -0.078334 0.039167 + 26200 1325.3433 312.73933 2947.9268 4321.3892 -54.119408 -410.22613 0.738 -0.117342 -0.078228 0.039114 + 26300 1299.4842 302.43209 -359.01193 4321.3892 -45.019773 -389.38996 0.737 -0.117183 -0.078122 0.039061 + 26400 1394.3129 308.59768 3228.774 4321.3892 -32.055346 -383.4461 0.736 -0.117024 -0.078016 0.039008 + 26500 1387.0878 311.28125 -4415.4236 4321.3892 -27.035841 -381.48229 0.735 -0.116865 -0.07791 0.038955 + 26600 1339.7899 301.05145 1333.2112 4321.3892 -48.6348 -391.43289 0.734 -0.116706 -0.077804 0.038902 + 26700 1383.2241 289.61019 1545.4903 4321.3892 -75.108734 -404.879 0.733 -0.116547 -0.077698 0.038849 + 26800 1346.8674 283.59734 -2201.4288 4321.3892 -67.477108 -390.40074 0.732 -0.116388 -0.077592 0.038796 + 26900 1313.5696 285.38026 2394.8877 4321.3892 -48.025464 -372.97925 0.731 -0.116229 -0.077486 0.038743 + 27000 1316.6099 296.0431 -1943.8395 4321.3892 -38.724741 -375.81997 0.73 -0.11607 -0.07738 0.03869 + 27100 1327.3095 312.97748 750.88589 4321.3892 -34.779432 -391.15732 0.729 -0.115911 -0.077274 0.038637 + 27200 1334.798 293.69275 2740.9447 4321.3892 -39.567954 -373.98692 0.728 -0.115752 -0.077168 0.038584 + 27300 1294.2636 284.74637 -1613.6352 4321.3892 -64.18333 -388.41531 0.727 -0.115593 -0.077062 0.038531 + 27400 1307.2397 291.35153 -2801.7693 4321.3892 -79.186599 -410.93968 0.726 -0.115434 -0.076956 0.038478 + 27500 1385.9648 296.07087 1700.8008 4321.3892 -66.23954 -403.36639 0.725 -0.115275 -0.07685 0.038425 + 27600 1487.8829 302.35922 92.308839 4321.3892 -28.814634 -373.10184 0.724 -0.115116 -0.076744 0.038372 + 27700 1534.6253 311.78126 824.32852 4321.3892 -29.900051 -384.91584 0.723 -0.114957 -0.076638 0.038319 + 27800 1464.2956 313.82787 1050.1162 4321.3892 -44.438164 -401.78437 0.722 -0.114798 -0.076532 0.038266 + 27900 1508.456 309.38859 4140.299 4321.3892 -55.029286 -407.32062 0.721 -0.114639 -0.076426 0.038213 + 28000 1430.6249 295.09738 -790.42573 4321.3892 -51.365239 -387.3836 0.72 -0.11448 -0.07632 0.03816 + 28100 1371.3222 306.6308 7616.3571 4321.3892 -46.265553 -395.41668 0.719 -0.114321 -0.076214 0.038107 + 28200 1334.7038 302.8113 -2708.2421 4321.3892 -48.329691 -393.13166 0.718 -0.114162 -0.076108 0.038054 + 28300 1291.1724 295.36563 -297.25687 4321.3892 -48.639957 -384.96378 0.717 -0.114003 -0.076002 0.038001 + 28400 1297.3452 303.6831 1952.3715 4321.3892 -50.605678 -396.40034 0.716 -0.113844 -0.075896 0.037948 + 28500 1258.3261 296.57541 3068.4538 4321.3892 -52.238087 -389.93944 0.715 -0.113685 -0.07579 0.037895 + 28600 1279.5702 291.49088 -653.07362 4321.3892 -51.903738 -383.8155 0.714 -0.113526 -0.075684 0.037842 + 28700 1270.405 308.30108 4199.4232 4321.3892 -41.702576 -392.7556 0.713 -0.113367 -0.075578 0.037789 + 28800 1455.209 317.13134 1274.7964 4321.3892 -22.935115 -384.04288 0.712 -0.113208 -0.075472 0.037736 + 28900 1462.565 300.71664 594.13522 4321.3892 -20.289494 -362.70634 0.711 -0.113049 -0.075366 0.037683 + 29000 1440.8332 279.18392 -2375.3739 4321.3892 -56.302013 -374.2002 0.71 -0.11289 -0.07526 0.03763 + 29100 1518.2109 296.28788 -2373.717 4321.3892 -67.978889 -405.35284 0.709 -0.112731 -0.075154 0.037577 + 29200 1524.1872 311.72881 4381.3624 4321.3892 -59.248333 -414.2044 0.708 -0.112572 -0.075048 0.037524 + 29300 1516.7328 305.58182 258.26273 4321.3892 -36.326255 -384.28294 0.707 -0.112413 -0.074942 0.037471 + 29400 1382.9097 322.27487 811.92535 4321.3892 -3.3838752 -370.34842 0.706 -0.112254 -0.074836 0.037418 + 29500 1418.6401 305.07915 -2307.9186 4321.3892 -13.157852 -360.54216 0.705 -0.112095 -0.07473 0.037365 + 29600 1535.5521 299.03692 5177.3805 4321.3892 -31.284368 -371.78857 0.704 -0.111936 -0.074624 0.037312 + 29700 1554.0133 304.93084 511.47368 4321.3892 -39.903694 -387.11912 0.703 -0.111777 -0.074518 0.037259 + 29800 1599.2432 292.1094 1605.4566 4321.3892 -52.011249 -384.62729 0.702 -0.111618 -0.074412 0.037206 + 29900 1568.559 274.21711 -184.88682 4321.3892 -73.624417 -385.86706 0.701 -0.111459 -0.074306 0.037153 + 30000 1510.9643 299.62725 -5460.6129 4321.3892 -73.380504 -414.55689 0.7 -0.1113 -0.0742 0.0371 + 30100 1433.2969 296.14084 4469.9558 4321.3892 -38.680129 -375.88665 0.699 -0.111141 -0.074094 0.037047 + 30200 1458.0778 296.32376 2499.9633 4321.3892 -22.710054 -360.12487 0.698 -0.110982 -0.073988 0.036994 + 30300 1271.8361 318.64203 23.053661 4321.3892 -28.67395 -391.50189 0.697 -0.110823 -0.073882 0.036941 + 30400 1175.7443 302.48202 -896.57596 4321.3892 -46.752931 -391.17996 0.696 -0.110664 -0.073776 0.036888 + 30500 1123.7241 277.69182 2321.7586 4321.3892 -82.901596 -399.10078 0.695 -0.110505 -0.07367 0.036835 + 30600 1081.3683 291.51921 2475.6951 4321.3892 -73.166332 -405.11034 0.694 -0.110346 -0.073564 0.036782 + 30700 1109.4674 300.10586 2300.2643 4321.3892 -51.61842 -393.33979 0.693 -0.110187 -0.073458 0.036729 + 30800 1118.124 309.77486 -1662.1034 4321.3892 -33.044949 -385.77612 0.692 -0.110028 -0.073352 0.036676 + 30900 1081.2615 302.68417 -820.19779 4321.3892 -29.246976 -373.90419 0.691 -0.109869 -0.073246 0.036623 + 31000 1084.2284 315.18571 -2651.1029 4321.3892 -46.427381 -405.31972 0.69 -0.10971 -0.07314 0.03657 + 31100 1257.9272 276.74282 2559.4703 4321.3892 -86.876107 -401.9947 0.689 -0.109551 -0.073034 0.036517 + 31200 1324.3069 282.72034 2113.888 4321.3892 -85.242974 -407.16798 0.688 -0.109392 -0.072928 0.036464 + 31300 1464.7799 308.22837 -146.22006 4321.3892 -59.105779 -410.076 0.687 -0.109233 -0.072822 0.036411 + 31400 1644.4309 311.15855 -1893.7217 4321.3892 -43.624577 -397.9313 0.686 -0.109074 -0.072716 0.036358 + 31500 1535.1833 296.99432 -2524.3084 4321.3892 -48.595982 -386.77434 0.685 -0.108915 -0.07261 0.036305 + 31600 1651.6326 275.79249 708.28445 4321.3892 -69.497556 -383.53403 0.684 -0.108756 -0.072504 0.036252 + 31700 1442.7669 282.66929 -935.43524 4321.3892 -84.505423 -406.3723 0.683 -0.108597 -0.072398 0.036199 + 31800 1450.4155 302.85465 3706.6324 4321.3892 -57.920511 -402.77184 0.682 -0.108438 -0.072292 0.036146 + 31900 1450.1459 305.81702 3439.4875 4321.3892 -31.383285 -379.60778 0.681 -0.108279 -0.072186 0.036093 + 32000 1436.2452 315.89275 1649.3115 4321.3892 -26.766052 -386.46347 0.68 -0.10812 -0.07208 0.03604 + 32100 1434.5962 296.79509 1289.4011 4321.3892 -41.192051 -379.14354 0.679 -0.107961 -0.071974 0.035987 + 32200 1447.284 281.36822 1.9901924 4321.3892 -67.687285 -388.07268 0.678 -0.107802 -0.071868 0.035934 + 32300 1392.5737 274.79788 -1677.4095 4321.3892 -73.063916 -385.96787 0.677 -0.107643 -0.071762 0.035881 + 32400 1322.6851 302.8516 3824.5147 4321.3892 -30.686699 -375.53456 0.676 -0.107484 -0.071656 0.035828 + 32500 1330.7695 305.99827 1103.8044 4321.3892 -24.616927 -373.0478 0.675 -0.107325 -0.07155 0.035775 + 32600 1267.1933 293.9869 4383.661 4321.3892 -42.324774 -377.07867 0.674 -0.107166 -0.071444 0.035722 + 32700 1403.1036 293.13509 -1106.2756 4321.3892 -60.962637 -394.74661 0.673 -0.107007 -0.071338 0.035669 + 32800 1298.2732 289.72942 -73.97468 4321.3892 -66.543487 -396.44952 0.672 -0.106848 -0.071232 0.035616 + 32900 1275.4394 295.91508 3799.7627 4321.3892 -46.798127 -383.74759 0.671 -0.106689 -0.071126 0.035563 + 33000 1336.732 326.27249 -5267.896 4321.3892 -19.008985 -390.52549 0.67 -0.10653 -0.07102 0.03551 + 33100 1462.9898 322.08752 248.38764 4321.3892 -23.752081 -390.5033 0.669 -0.106371 -0.070914 0.035457 + 33200 1451.4684 302.91989 354.93608 4321.3892 -50.931724 -395.85735 0.668 -0.106212 -0.070808 0.035404 + 33300 1387.8514 297.20989 5589.6021 4321.3892 -63.907032 -402.33085 0.667 -0.106053 -0.070702 0.035351 + 33400 1424.3944 288.94653 -1926.488 4321.3892 -51.932383 -380.94697 0.666 -0.105894 -0.070596 0.035298 + 33500 1407.517 287.97152 496.10706 4321.3892 -37.525312 -365.42968 0.665 -0.105735 -0.07049 0.035245 + 33600 1314.7249 305.1325 -2984.3316 4321.3892 -39.949034 -387.39408 0.664 -0.105576 -0.070384 0.035192 + 33700 1289.445 283.73138 4057.1362 4321.3892 -46.29121 -369.36746 0.663 -0.105417 -0.070278 0.035139 + 33800 1240.1385 309.18599 -585.3975 4321.3892 -30.773682 -382.83432 0.662 -0.105258 -0.070172 0.035086 + 33900 1304.6734 311.23188 -28.225178 4321.3892 -9.1509874 -363.54122 0.661 -0.105099 -0.070066 0.035033 + 34000 1370.6078 318.54843 82.65965 4321.3892 -8.8048808 -371.52624 0.66 -0.10494 -0.06996 0.03498 + 34100 1431.296 294.76137 1829.4891 4321.3892 -45.830319 -381.46608 0.659 -0.104781 -0.069854 0.034927 + 34200 1382.959 300.06359 -36.558283 4321.3892 -54.537041 -396.21028 0.658 -0.104622 -0.069748 0.034874 + 34300 1338.0708 286.20326 1600.4373 4321.3892 -53.601204 -379.49211 0.657 -0.104463 -0.069642 0.034821 + 34400 1327.0072 297.2517 -2618.2976 4321.3892 -25.815634 -364.28706 0.656 -0.104304 -0.069536 0.034768 + 34500 1343.4255 310.40908 931.1379 4321.3892 -4.6312592 -358.08459 0.655 -0.104145 -0.06943 0.034715 + 34600 1466.2176 307.27334 3063.362 4321.3892 -24.705045 -374.58781 0.654 -0.103986 -0.069324 0.034662 + 34700 1410.7159 307.95168 2770.39 4321.3892 -40.594144 -391.24931 0.653 -0.103827 -0.069218 0.034609 + 34800 1421.4676 307.08721 2777.3788 4321.3892 -46.564088 -396.23491 0.652 -0.103668 -0.069112 0.034556 + 34900 1331.9042 292.11065 -3257.2458 4321.3892 -53.168103 -385.78558 0.651 -0.103509 -0.069006 0.034503 + 35000 1305.8831 282.50756 3533.4189 4321.3892 -76.137534 -397.82026 0.65 -0.10335 -0.0689 0.03445 + 35100 1359.0262 274.43235 815.92178 4321.3892 -87.380698 -399.86843 0.649 -0.103191 -0.068794 0.034397 + 35200 1342.3183 293.92769 212.86773 4321.3892 -58.573599 -393.26007 0.648 -0.103032 -0.068688 0.034344 + 35300 1456.3986 318.27809 2699.2097 4321.3892 -38.778321 -401.19186 0.647 -0.102873 -0.068582 0.034291 + 35400 1459.8495 292.4782 437.6607 4321.3892 -48.435783 -381.47177 0.646 -0.102714 -0.068476 0.034238 + 35500 1345.0772 284.77259 3500.9302 4321.3892 -57.156342 -381.41819 0.645 -0.102555 -0.06837 0.034185 + 35600 1347.8249 295.98286 -2185.0307 4321.3892 -48.268819 -385.29545 0.644 -0.102396 -0.068264 0.034132 + 35700 1298.7306 321.13184 -447.27462 4321.3892 -20.770093 -386.4331 0.643 -0.102237 -0.068158 0.034079 + 35800 1287.2757 308.24086 -912.80082 4321.3892 -27.576388 -378.56083 0.642 -0.102078 -0.068052 0.034026 + 35900 1295.3661 280.97611 2772.4689 4321.3892 -58.771735 -378.71064 0.641 -0.101919 -0.067946 0.033973 + 36000 1290.0865 289.01741 -2382.5207 4321.3892 -63.061635 -392.15692 0.64 -0.10176 -0.06784 0.03392 + 36100 1268.5726 308.41415 1773.9206 4321.3892 -48.525365 -399.70713 0.639 -0.101601 -0.067734 0.033867 + 36200 1260.4874 304.72037 2453.2217 4321.3892 -36.390236 -383.36601 0.638 -0.101442 -0.067628 0.033814 + 36300 1288.834 285.79803 2915.0765 4321.3892 -32.676813 -358.1063 0.637 -0.101283 -0.067522 0.033761 + 36400 1249.9441 314.39747 734.79496 4321.3892 -29.713479 -387.70827 0.636 -0.101124 -0.067416 0.033708 + 36500 1248.1682 290.85894 -2695.8598 4321.3892 -53.021312 -384.2135 0.635 -0.100965 -0.06731 0.033655 + 36600 1222.6062 268.87634 2125.6375 4321.3892 -85.188029 -391.3493 0.634 -0.100806 -0.067204 0.033602 + 36700 1203.6881 290.279 1836.4696 4321.3892 -70.713162 -401.24498 0.633 -0.100647 -0.067098 0.033549 + 36800 1257.6184 303.32568 -1550.8491 4321.3892 -43.320374 -388.70805 0.632 -0.100488 -0.066992 0.033496 + 36900 1228.8469 309.75117 -4542.8393 4321.3892 -34.226165 -386.93036 0.631 -0.100329 -0.066886 0.033443 + 37000 1206.5895 318.15136 8616.2657 4321.3892 -43.467821 -405.73705 0.63 -0.10017 -0.06678 0.03339 + 37100 1217.9125 290.94217 -102.58813 4321.3892 -70.221263 -401.50822 0.629 -0.100011 -0.066674 0.033337 + 37200 1238.5737 303.92424 -1423.5177 4321.3892 -73.788505 -419.85775 0.628 -0.099852 -0.066568 0.033284 + 37300 1240.3737 293.48754 -1227.5642 4321.3892 -67.787063 -401.97235 0.627 -0.099693 -0.066462 0.033231 + 37400 1461.5593 304.48735 -1716.9283 4321.3892 -57.091373 -403.80181 0.626 -0.099534 -0.066356 0.033178 + 37500 1551.139 306.95581 -1089.8056 4321.3892 -55.998686 -405.51988 0.625 -0.099375 -0.06625 0.033125 + 37600 1492.3716 306.07047 5340.3839 4321.3892 -49.622301 -398.13539 0.624 -0.099216 -0.066144 0.033072 + 37700 1446.5335 289.0157 2327.9423 4321.3892 -59.431555 -388.5249 0.623 -0.099057 -0.066038 0.033019 + 37800 1455.7649 275.1542 1582.1408 4321.3892 -70.163908 -383.47358 0.622 -0.098898 -0.065932 0.032966 + 37900 1364.5022 280.87671 -2589.5608 4321.3892 -70.032652 -389.85837 0.621 -0.098739 -0.065826 0.032913 + 38000 1415.2167 308.7834 -4169.7717 4321.3892 -38.840309 -390.44253 0.62 -0.09858 -0.06572 0.03286 + 38100 1418.9155 313.27023 5170.417 4321.3892 -33.685783 -390.39702 0.619 -0.098421 -0.065614 0.032807 + 38200 1397.937 300.80122 -393.18816 4321.3892 -52.319897 -394.83305 0.618 -0.098262 -0.065508 0.032754 + 38300 1443.8421 273.52503 -3230.9154 4321.3892 -88.125809 -399.5804 0.617 -0.098103 -0.065402 0.032701 + 38400 1437.9548 281.74019 -2078.4452 4321.3892 -90.641305 -411.45025 0.616 -0.097944 -0.065296 0.032648 + 38500 1403.006 291.71216 1014.791 4321.3892 -54.130659 -386.29438 0.615 -0.097785 -0.06519 0.032595 + 38600 1294.8311 304.51431 -2847.1344 4321.3892 -47.601764 -394.34291 0.614 -0.097626 -0.065084 0.032542 + 38700 1314.849 299.64192 -5368.7846 4321.3892 -50.707977 -391.90107 0.613 -0.097467 -0.064978 0.032489 + 38800 1307.782 298.42816 771.93008 4321.3892 -61.202375 -401.0134 0.612 -0.097308 -0.064872 0.032436 + 38900 1352.3228 291.55177 2553.5097 4321.3892 -72.72977 -404.71086 0.611 -0.097149 -0.064766 0.032383 + 39000 1300.919 313.38431 3955.9073 4321.3892 -65.451984 -422.29312 0.61 -0.09699 -0.06466 0.03233 + 39100 1302.3658 312.45585 1711.5521 4321.3892 -39.317377 -395.10131 0.609 -0.096831 -0.064554 0.032277 + 39200 1306.3383 312.38477 -1449.4289 4321.3892 -34.653909 -390.3569 0.608 -0.096672 -0.064448 0.032224 + 39300 1298.9948 293.40597 -2836.7531 4321.3892 -71.580179 -405.67259 0.607 -0.096513 -0.064342 0.032171 + 39400 1401.8783 309.16956 513.57345 4321.3892 -82.948166 -434.99009 0.606 -0.096354 -0.064236 0.032118 + 39500 1435.922 296.05887 2424.9908 4321.3892 -76.844095 -413.95729 0.605 -0.096195 -0.06413 0.032065 + 39600 1318.486 301.19916 1457.0589 4321.3892 -55.683694 -398.64997 0.604 -0.096036 -0.064024 0.032012 + 39700 1320.7532 300.15413 -53.47307 4321.3892 -19.968056 -361.74439 0.603 -0.095877 -0.063918 0.031959 + 39800 1323.8759 313.95687 -416.68615 4321.3892 -2.0217671 -359.51486 0.602 -0.095718 -0.063812 0.031906 + 39900 1416.5587 304.52303 -1523.8964 4321.3892 -7.9252159 -354.67629 0.601 -0.095559 -0.063706 0.031853 + 40000 1365.2396 304.57435 1275.835 4321.3892 -26.825294 -373.63479 0.6 -0.0954 -0.0636 0.0318 + 40100 1390.9117 307.41094 -2362.1464 4321.3892 -49.479793 -399.51924 0.599 -0.095241 -0.063494 0.031747 + 40200 1488.3729 291.15852 510.51633 4321.3892 -71.18817 -402.72148 0.598 -0.095082 -0.063388 0.031694 + 40300 1551.5563 290.75915 925.94507 4321.3892 -62.224742 -393.3033 0.597 -0.094923 -0.063282 0.031641 + 40400 1580.2723 314.42438 -1775.2882 4321.3892 -49.801596 -407.82702 0.596 -0.094764 -0.063176 0.031588 + 40500 1626.2589 311.63924 90.314115 4321.3892 -70.16888 -425.02295 0.595 -0.094605 -0.06307 0.031535 + 40600 1584.9955 270.47235 1518.0102 4321.3892 -91.116102 -399.0947 0.594 -0.094446 -0.062964 0.031482 + 40700 1575.2405 297.78499 -1691.9901 4321.3892 -68.555549 -407.63422 0.593 -0.094287 -0.062858 0.031429 + 40800 1520.0236 303.90401 1447.0998 4321.3892 -47.693781 -393.73999 0.592 -0.094128 -0.062752 0.031376 + 40900 1543.5468 296.38485 870.36415 4321.3892 -39.96056 -377.44493 0.591 -0.093969 -0.062646 0.031323 + 41000 1472.4483 300.92504 1232.7828 4321.3892 -36.932052 -379.5862 0.59 -0.09381 -0.06254 0.03127 + 41100 1458.8335 307.49203 -3689.5463 4321.3892 -42.998331 -393.13011 0.589 -0.093651 -0.062434 0.031217 + 41200 1452.4132 291.02988 1422.2966 4321.3892 -60.999808 -392.38663 0.588 -0.093492 -0.062328 0.031164 + 41300 1522.7328 296.48792 -326.59323 4321.3892 -61.636779 -399.23851 0.587 -0.093333 -0.062222 0.031111 + 41400 1536.5055 308.33193 2749.7146 4321.3892 -33.3708 -384.45895 0.586 -0.093174 -0.062116 0.031058 + 41500 1462.4138 298.86938 -1399.9568 4321.3892 -19.273137 -359.58656 0.585 -0.093015 -0.06201 0.031005 + 41600 1441.7603 287.17392 281.18612 4321.3892 -28.389888 -355.38606 0.584 -0.092856 -0.061904 0.030952 + 41700 1464.4847 279.26611 -2345.4281 4321.3892 -65.697846 -383.68963 0.583 -0.092697 -0.061798 0.030899 + 41800 1490.5377 293.14116 -1188.9371 4321.3892 -73.947306 -407.73818 0.582 -0.092538 -0.061692 0.030846 + 41900 1504.9642 272.10943 -2272.6273 4321.3892 -57.712739 -367.55543 0.581 -0.092379 -0.061586 0.030793 + 42000 1489.5082 301.00925 -924.72127 4321.3892 -40.000735 -382.75076 0.58 -0.09222 -0.06148 0.03074 + 42100 1537.3206 291.22713 -26.948296 4321.3892 -30.576313 -362.18775 0.579 -0.092061 -0.061374 0.030687 + 42200 1572.228 305.13945 2034.458 4321.3892 -29.376596 -376.82957 0.578 -0.091902 -0.061268 0.030634 + 42300 1546.1413 302.42616 523.51717 4321.3892 -34.255716 -378.61914 0.577 -0.091743 -0.061162 0.030581 + 42400 1507.6177 307.96934 -804.61291 4321.3892 -58.72427 -409.39955 0.576 -0.091584 -0.061056 0.030528 + 42500 1457.5437 283.82752 2783.0879 4321.3892 -74.943386 -398.1291 0.575 -0.091425 -0.06095 0.030475 + 42600 1316.0107 295.2907 678.6576 4321.3892 -63.49075 -399.72925 0.574 -0.091266 -0.060844 0.030422 + 42700 1314.0104 316.05692 4602.3768 4321.3892 -31.176502 -391.06086 0.573 -0.091107 -0.060738 0.030369 + 42800 1391.75 306.02424 -1903.4121 4321.3892 -34.476527 -382.93697 0.572 -0.090948 -0.060632 0.030316 + 42900 1469.1372 288.12841 -847.037 4321.3892 -46.176641 -374.25966 0.571 -0.090789 -0.060526 0.030263 + 43000 1539.9885 296.18669 -429.87397 4321.3892 -61.856471 -399.1152 0.57 -0.09063 -0.06042 0.03021 + 43100 1475.3732 301.19505 -163.48815 4321.3892 -57.256083 -400.21768 0.569 -0.090471 -0.060314 0.030157 + 43200 1470.5485 312.59235 2090.8474 4321.3892 -16.005651 -371.94501 0.568 -0.090312 -0.060208 0.030104 + 43300 1501.1273 306.62729 1244.2693 4321.3892 -15.994652 -365.14177 0.567 -0.090153 -0.060102 0.030051 + 43400 1495.4023 317.61817 3080.198 4321.3892 -42.313993 -403.9761 0.566 -0.089994 -0.059996 0.029998 + 43500 1399.8912 282.47464 2232.9874 4321.3892 -61.192974 -382.83821 0.565 -0.089835 -0.05989 0.029945 + 43600 1384.1983 289.25453 -2125.1686 4321.3892 -59.466332 -388.83163 0.564 -0.089676 -0.059784 0.029892 + 43700 1439.8422 286.66462 2134.5668 4321.3892 -51.345824 -377.76206 0.563 -0.089517 -0.059678 0.029839 + 43800 1450.6314 305.63891 -5352.7239 4321.3892 -38.778083 -386.79976 0.562 -0.089358 -0.059572 0.029786 + 43900 1489.778 289.9485 2336.8494 4321.3892 -40.267367 -370.42286 0.561 -0.089199 -0.059466 0.029733 + 44000 1547.771 294.95854 -219.42772 4321.3892 -48.083707 -383.94398 0.56 -0.08904 -0.05936 0.02968 + 44100 1529.3702 304.10834 708.78092 4321.3892 -57.205803 -403.48468 0.559 -0.088881 -0.059254 0.029627 + 44200 1606.0472 292.8546 -1318.0548 4321.3892 -62.389551 -395.85414 0.558 -0.088722 -0.059148 0.029574 + 44300 1452.4274 326.10348 -412.85249 4321.3892 -20.848879 -392.17294 0.557 -0.088563 -0.059042 0.029521 + 44400 1353.4422 318.94383 3423.3413 4321.3892 -12.187511 -375.3591 0.556 -0.088404 -0.058936 0.029468 + 44500 1325.6097 286.40913 -934.16842 4321.3892 -39.921002 -366.04632 0.555 -0.088245 -0.05883 0.029415 + 44600 1407.6841 298.30026 1445.0806 4321.3892 -46.054601 -385.71999 0.554 -0.088086 -0.058724 0.029362 + 44700 1404.0499 298.95503 1753.94 4321.3892 -38.443652 -378.85461 0.553 -0.087927 -0.058618 0.029309 + 44800 1394.4863 310.71126 3910.0487 4321.3892 -17.879269 -371.67669 0.552 -0.087768 -0.058512 0.029256 + 44900 1345.2523 341.40145 -3699.2656 4321.3892 -4.1542347 -392.89763 0.551 -0.087609 -0.058406 0.029203 + 45000 1329.6769 282.37339 -2422.3118 4321.3892 -36.514785 -358.04474 0.55 -0.08745 -0.0583 0.02915 + 45100 1348.8138 300.37616 -1707.3905 4321.3892 -56.983558 -399.01271 0.549 -0.087291 -0.058194 0.029097 + 45200 1356.6558 284.73771 982.64971 4321.3892 -64.977973 -389.2001 0.548 -0.087132 -0.058088 0.029044 + 45300 1350.2786 291.94188 4496.0099 4321.3892 -58.550138 -390.97543 0.547 -0.086973 -0.057982 0.028991 + 45400 1277.7186 332.60405 137.57061 4321.3892 -20.346937 -399.07301 0.546 -0.086814 -0.057876 0.028938 + 45500 1355.6798 302.64275 2594.1083 4321.3892 -20.032342 -364.64239 0.545 -0.086655 -0.05777 0.028885 + 45600 1405.0772 305.62593 -913.84758 4321.3892 -33.945677 -381.95258 0.544 -0.086496 -0.057664 0.028832 + 45700 1376.3439 289.65462 -1808.7219 4321.3892 -42.754543 -372.5754 0.543 -0.086337 -0.057558 0.028779 + 45800 1274.1117 307.04603 -3202.6499 4321.3892 -43.738385 -393.36232 0.542 -0.086178 -0.057452 0.028726 + 45900 1282.5029 288.76213 -2814.9115 4321.3892 -42.855631 -371.66025 0.541 -0.086019 -0.057346 0.028673 + 46000 1296.9677 310.96482 873.49857 4321.3892 -40.640784 -394.72692 0.54 -0.08586 -0.05724 0.02862 + 46100 1245.6811 295.19712 2241.1623 4321.3892 -45.344215 -381.47616 0.539 -0.085701 -0.057134 0.028567 + 46200 1248.8037 317.01461 631.15348 4321.3892 -33.622089 -394.59694 0.538 -0.085542 -0.057028 0.028514 + 46300 1256.8479 327.94666 -3507.6689 4321.3892 -3.4270184 -376.84986 0.537 -0.085383 -0.056922 0.028461 + 46400 1208.4947 302.26529 -513.28174 4321.3892 -5.2832124 -349.46346 0.536 -0.085224 -0.056816 0.028408 + 46500 1191.7738 294.68298 1897.3999 4321.3892 -47.88882 -383.43532 0.535 -0.085065 -0.05671 0.028355 + 46600 1139.5486 282.33859 4760.1574 4321.3892 -59.558334 -381.04865 0.534 -0.084906 -0.056604 0.028302 + 46700 1219.2082 298.86418 -1698.214 4321.3892 -58.317852 -398.62537 0.533 -0.084747 -0.056498 0.028249 + 46800 1166.43 305.33255 3453.6861 4321.3892 -54.420686 -402.09353 0.532 -0.084588 -0.056392 0.028196 + 46900 1257.5866 307.80606 -1283.719 4321.3892 -44.060842 -394.55019 0.531 -0.084429 -0.056286 0.028143 + 47000 1338.0146 312.40361 -4832.6306 4321.3892 -26.144146 -381.86859 0.53 -0.08427 -0.05618 0.02809 + 47100 1393.0878 300.13081 -988.07409 4321.3892 -32.10073 -373.85051 0.529 -0.084111 -0.056074 0.028037 + 47200 1355.0793 282.85234 -3497.9681 4321.3892 -67.376361 -389.45168 0.528 -0.083952 -0.055968 0.027984 + 47300 1277.7564 286.74976 -1572.8196 4321.3892 -68.734346 -395.24753 0.527 -0.083793 -0.055862 0.027931 + 47400 1212.9573 302.78725 3708.0599 4321.3892 -54.562631 -399.33722 0.526 -0.083634 -0.055756 0.027878 + 47500 1143.6545 304.68415 7.2210624 4321.3892 -40.439064 -387.37359 0.525 -0.083475 -0.05565 0.027825 + 47600 1056.0748 316.24796 -1834.3081 4321.3892 -14.343662 -374.44555 0.524 -0.083316 -0.055544 0.027772 + 47700 1005.8817 304.82739 5430.4066 4321.3892 -0.2404699 -347.3381 0.523 -0.083157 -0.055438 0.027719 + 47800 1010.1191 309.53696 -4056.1769 4321.3892 -33.745321 -386.20559 0.522 -0.082998 -0.055332 0.027666 + 47900 998.89719 286.60229 -847.28536 4321.3892 -55.336479 -381.68175 0.521 -0.082839 -0.055226 0.027613 + 48000 988.35363 304.10153 -731.71033 4321.3892 -58.766971 -405.03809 0.52 -0.08268 -0.05512 0.02756 + 48100 1026.0946 296.74192 972.4579 4321.3892 -53.38939 -391.28035 0.519 -0.082521 -0.055014 0.027507 + 48200 1062.5241 302.58756 3914.8497 4321.3892 -19.270384 -363.81759 0.518 -0.082362 -0.054908 0.027454 + 48300 1119.0122 328.35028 1680.1172 4321.3892 -13.01739 -386.89982 0.517 -0.082203 -0.054802 0.027401 + 48400 1167.1975 297.41335 -1774.2786 4321.3892 -38.047608 -376.7031 0.516 -0.082044 -0.054696 0.027348 + 48500 1212.565 286.38885 -197.1028 4321.3892 -43.207609 -369.30984 0.515 -0.081885 -0.05459 0.027295 + 48600 1344.2619 293.72785 2715.5049 4321.3892 -39.697061 -374.15599 0.514 -0.081726 -0.054484 0.027242 + 48700 1442.108 298.35755 -4447.8745 4321.3892 -29.957377 -369.688 0.513 -0.081567 -0.054378 0.027189 + 48800 1416.3442 323.8559 -2253.1902 4321.3892 -11.03612 -379.80093 0.512 -0.081408 -0.054272 0.027136 + 48900 1381.9887 306.31689 316.45629 4321.3892 -13.852066 -362.64575 0.511 -0.081249 -0.054166 0.027083 + 49000 1281.478 285.97156 2086.6563 4321.3892 -44.447641 -370.07472 0.51 -0.08109 -0.05406 0.02703 + 49100 1217.4382 303.65269 -2782.4948 4321.3892 -61.526066 -407.28611 0.509 -0.080931 -0.053954 0.026977 + 49200 1169.8386 285.18287 -812.97183 4321.3892 -65.876321 -390.60534 0.508 -0.080772 -0.053848 0.026924 + 49300 1172.9374 280.03595 2731.4381 4321.3892 -42.353353 -361.22173 0.507 -0.080613 -0.053742 0.026871 + 49400 1217.6525 316.24028 -3075.5669 4321.3892 -6.7518297 -366.84497 0.506 -0.080454 -0.053636 0.026818 + 49500 1189.5347 311.5571 -4698.6036 4321.3892 -22.204856 -376.9654 0.505 -0.080295 -0.05353 0.026765 + 49600 1248.9112 301.47025 -972.39919 4321.3892 -51.094194 -394.36916 0.504 -0.080136 -0.053424 0.026712 + 49700 1246.2237 279.64531 -92.941511 4321.3892 -63.544936 -381.96851 0.503 -0.079977 -0.053318 0.026659 + 49800 1279.9735 291.76697 403.2215 4321.3892 -49.050187 -381.27632 0.502 -0.079818 -0.053212 0.026606 + 49900 1299.3922 297.75434 3237.1132 4321.3892 -30.946679 -369.99045 0.501 -0.079659 -0.053106 0.026553 + 50000 1250.4372 313.30168 -5366.5437 4321.3892 -21.297598 -378.04465 0.5 -0.0795 -0.053 0.0265 + 50100 1222.4991 297.89422 363.82409 4321.3892 -21.509512 -360.71256 0.499 -0.079341 -0.052894 0.026447 + 50200 1256.6053 313.12394 -867.35918 4321.3892 -27.621185 -384.16584 0.498 -0.079182 -0.052788 0.026394 + 50300 1249.7246 299.62721 -698.63877 4321.3892 -45.101772 -386.27812 0.497 -0.079023 -0.052682 0.026341 + 50400 1299.2712 293.02173 -2706.7426 4321.3892 -53.57158 -387.22647 0.496 -0.078864 -0.052576 0.026288 + 50500 1291.599 300.79887 -2461.2273 4321.3892 -49.882979 -392.39346 0.495 -0.078705 -0.05247 0.026235 + 50600 1270.1877 308.6236 -710.49562 4321.3892 -42.032294 -393.45256 0.494 -0.078546 -0.052364 0.026182 + 50700 1299.5238 311.26558 -3110.901 4321.3892 -50.107085 -404.53569 0.493 -0.078387 -0.052258 0.026129 + 50800 1333.8756 283.35894 -144.06066 4321.3892 -70.701603 -393.35376 0.492 -0.078228 -0.052152 0.026076 + 50900 1306.6522 287.1069 -2389.756 4321.3892 -65.189002 -392.10886 0.491 -0.078069 -0.052046 0.026023 + 51000 1358.0063 322.79867 -1469.7462 4321.3892 -28.710554 -396.27153 0.49 -0.07791 -0.05194 0.02597 + 51100 1329.3825 303.87828 1071.1302 4321.3892 -31.755169 -377.77208 0.489 -0.077751 -0.051834 0.025917 + 51200 1131.7175 302.60233 348.21877 4321.3892 -48.440632 -393.00466 0.488 -0.077592 -0.051728 0.025864 + 51300 1053.5358 305.95894 -2878.5662 4321.3892 -60.458575 -408.84467 0.487 -0.077433 -0.051622 0.025811 + 51400 1127.9715 289.14187 -26.525174 4321.3892 -55.683343 -384.92036 0.486 -0.077274 -0.051516 0.025758 + 51500 1108.3966 303.27638 2740.9694 4321.3892 -7.2967835 -352.62833 0.485 -0.077115 -0.05141 0.025705 + 51600 1116.8044 314.74326 -4271.2916 4321.3892 3.165766 -355.22276 0.484 -0.076956 -0.051304 0.025652 + 51700 1062.5451 302.40618 -5792.8609 4321.3892 -17.340525 -361.6812 0.483 -0.076797 -0.051198 0.025599 + 51800 1036.4548 306.05133 -3746.8501 4321.3892 -39.242135 -387.73343 0.482 -0.076638 -0.051092 0.025546 + 51900 1006.3257 293.97918 -1300.8545 4321.3892 -53.443674 -388.18878 0.481 -0.076479 -0.050986 0.025493 + 52000 961.74092 299.77274 -478.62367 4321.3892 -52.411494 -393.75355 0.48 -0.07632 -0.05088 0.02544 + 52100 976.8671 311.00208 551.46574 4321.3892 -22.41077 -376.53933 0.479 -0.076161 -0.050774 0.025387 + 52200 1048.0021 317.99782 -5505.5137 4321.3892 -2.467647 -364.56205 0.478 -0.076002 -0.050668 0.025334 + 52300 1044.2053 293.7584 2100.8371 4321.3892 -30.81021 -365.30392 0.477 -0.075843 -0.050562 0.025281 + 52400 1159.0882 305.09705 -1214.3691 4321.3892 -51.100561 -398.50525 0.476 -0.075684 -0.050456 0.025228 + 52500 1306.1164 307.39233 -2811.7252 4321.3892 -56.418601 -406.43685 0.475 -0.075525 -0.05035 0.025175 + 52600 1357.3262 281.83697 -937.73463 4321.3892 -59.417403 -380.33655 0.474 -0.075366 -0.050244 0.025122 + 52700 1436.6584 262.92292 -4366.9499 4321.3892 -66.303388 -365.68568 0.473 -0.075207 -0.050138 0.025069 + 52800 1451.1601 294.89131 1798.2288 4321.3892 -61.935798 -397.71952 0.472 -0.075048 -0.050032 0.025016 + 52900 1408.5888 297.28524 583.42943 4321.3892 -43.882057 -382.39168 0.471 -0.074889 -0.049926 0.024963 + 53000 1393.6318 299.09914 2091.0761 4321.3892 -37.599303 -378.17435 0.47 -0.07473 -0.04982 0.02491 + 53100 1301.4401 298.3591 874.50137 4321.3892 -36.267669 -376.00006 0.469 -0.074571 -0.049714 0.024857 + 53200 1194.2299 304.62451 443.09349 4321.3892 -41.406171 -388.27279 0.468 -0.074412 -0.049608 0.024804 + 53300 1078.5137 289.10101 -1694.3644 4321.3892 -53.462733 -382.65322 0.467 -0.074253 -0.049502 0.024751 + 53400 975.86977 286.54722 -3539.0069 4321.3892 -71.271015 -397.55358 0.466 -0.074094 -0.049396 0.024698 + 53500 959.49349 303.20206 -1291.2465 4321.3892 -73.336426 -418.58335 0.465 -0.073935 -0.04929 0.024645 + 53600 920.7777 290.37014 -2655.2311 4321.3892 -38.807134 -369.44274 0.464 -0.073776 -0.049184 0.024592 + 53700 976.82157 293.41989 -1399.6079 4321.3892 -19.936491 -354.04476 0.463 -0.073617 -0.049078 0.024539 + 53800 1030.7161 302.54199 -1025.0449 4321.3892 -19.704238 -364.19955 0.462 -0.073458 -0.048972 0.024486 + 53900 1136.5003 304.06411 1396.2856 4321.3892 -32.567052 -378.79556 0.461 -0.073299 -0.048866 0.024433 + 54000 1164.3246 284.16561 -1104.8147 4321.3892 -70.201716 -393.77241 0.46 -0.07314 -0.04876 0.02438 + 54100 1037.2476 290.11003 -1231.7897 4321.3892 -76.349823 -406.68925 0.459 -0.072981 -0.048654 0.024327 + 54200 971.58984 285.40123 2236.7873 4321.3892 -58.341316 -383.31897 0.458 -0.072822 -0.048548 0.024274 + 54300 989.23769 303.25169 -1015.2054 4321.3892 -48.461113 -393.76455 0.457 -0.072663 -0.048442 0.024221 + 54400 992.82588 292.11178 -29.747045 4321.3892 -47.710554 -380.32931 0.456 -0.072504 -0.048336 0.024168 + 54500 1063.9186 301.45558 595.2101 4321.3892 -42.907818 -386.16607 0.455 -0.072345 -0.04823 0.024115 + 54600 1089.3042 295.46265 -230.1276 4321.3892 -37.464118 -373.8984 0.454 -0.072186 -0.048124 0.024062 + 54700 1049.7681 300.0955 -18.367792 4321.3892 -37.480871 -379.19044 0.453 -0.072027 -0.048018 0.024009 + 54800 1093.5808 313.40331 -1241.4018 4321.3892 -33.638112 -390.50089 0.452 -0.071868 -0.047912 0.023956 + 54900 1171.8903 293.09105 -213.51078 4321.3892 -23.466578 -357.20039 0.451 -0.071709 -0.047806 0.023903 + 55000 1258.9074 315.96584 -2313.2154 4321.3892 -6.8515661 -366.63221 0.45 -0.07155 -0.0477 0.02385 + 55100 1166.6046 327.76955 -2629.9227 4321.3892 2.1438683 -371.0773 0.449 -0.071391 -0.047594 0.023797 + 55200 1243.1732 312.73293 2973.9064 4321.3892 -33.381814 -389.48124 0.448 -0.071232 -0.047488 0.023744 + 55300 1281.8515 287.70856 4225.2657 4321.3892 -52.888086 -380.49303 0.447 -0.071073 -0.047382 0.023691 + 55400 1286.1122 288.26606 2404.9151 4321.3892 -49.187083 -377.42683 0.446 -0.070914 -0.047276 0.023638 + 55500 1311.6211 301.71346 2217.534 4321.3892 -22.761237 -366.31314 0.445 -0.070755 -0.04717 0.023585 + 55600 1315.9703 316.38914 2939.1667 4321.3892 -11.300806 -371.56346 0.444 -0.070596 -0.047064 0.023532 + 55700 1373.6131 311.36962 2413.2261 4321.3892 -22.316496 -376.86357 0.443 -0.070437 -0.046958 0.023479 + 55800 1372.8802 292.8036 -1174.9872 4321.3892 -33.051895 -366.4584 0.442 -0.070278 -0.046852 0.023426 + 55900 1429.5633 291.06415 -3287.2382 4321.3892 -34.579139 -366.00499 0.441 -0.070119 -0.046746 0.023373 + 56000 1533.7753 290.31222 1227.434 4321.3892 -24.607964 -355.17761 0.44 -0.06996 -0.04664 0.02332 + 56100 1462.8897 310.5112 1645.9946 4321.3892 9.107986 -344.46163 0.439 -0.069801 -0.046534 0.023267 + 56200 1386.0847 333.78892 -45.48547 4321.3892 18.064951 -362.01029 0.438 -0.069642 -0.046428 0.023214 + 56300 1267.4321 286.27138 315.25205 4321.3892 -33.687568 -359.65604 0.437 -0.069483 -0.046322 0.023161 + 56400 1174.0457 301.97618 -5505.7516 4321.3892 -40.605386 -384.45643 0.436 -0.069324 -0.046216 0.023108 + 56500 1215.1103 298.66854 156.87361 4321.3892 -41.183298 -381.26804 0.435 -0.069165 -0.04611 0.023055 + 56600 1202.0416 288.1277 -801.36587 4321.3892 -30.594053 -358.67626 0.434 -0.069006 -0.046004 0.023002 + 56700 1180.2928 321.74006 3107.0494 4321.3892 -20.240886 -386.59646 0.433 -0.068847 -0.045898 0.022949 + 56800 1168.2743 322.9639 -59.806772 4321.3892 -18.261563 -386.01069 0.432 -0.068688 -0.045792 0.022896 + 56900 1159.4937 322.3539 1256.1844 4321.3892 -36.188797 -403.24334 0.431 -0.068529 -0.045686 0.022843 + 57000 1228.6951 297.61961 1812.3157 4321.3892 -64.184307 -403.07466 0.43 -0.06837 -0.04558 0.02279 + 57100 1203.0735 279.10586 995.36336 4321.3892 -68.686262 -386.49557 0.429 -0.068211 -0.045474 0.022737 + 57200 1238.9818 282.50373 -1393.7233 4321.3892 -48.472935 -370.1513 0.428 -0.068052 -0.045368 0.022684 + 57300 1264.1224 311.34512 922.11223 4321.3892 -16.574847 -371.09402 0.427 -0.067893 -0.045262 0.022631 + 57400 1354.7339 314.71385 -3324.0067 4321.3892 -25.384992 -383.74004 0.426 -0.067734 -0.045156 0.022578 + 57500 1342.123 308.00176 -6451.4559 4321.3892 -48.885913 -399.59811 0.425 -0.067575 -0.04505 0.022525 + 57600 1377.7331 296.16099 1792.0652 4321.3892 -63.371577 -400.60105 0.424 -0.067416 -0.044944 0.022472 + 57700 1337.6742 285.27516 -230.31536 4321.3892 -53.529597 -378.3637 0.423 -0.067257 -0.044838 0.022419 + 57800 1253.2986 298.75507 1656.4358 4321.3892 -18.305705 -358.48898 0.422 -0.067098 -0.044732 0.022366 + 57900 1363.8913 304.02425 517.08144 4321.3892 -12.005002 -358.18812 0.421 -0.066939 -0.044626 0.022313 + 58000 1343.902 306.10452 -576.15301 4321.3892 -13.661248 -362.21311 0.42 -0.06678 -0.04452 0.02226 + 58100 1356.9679 290.95889 1579.9655 4321.3892 -28.943896 -360.2499 0.419 -0.066621 -0.044414 0.022207 + 58200 1331.166 281.14147 1499.0197 4321.3892 -56.025293 -376.15249 0.418 -0.066462 -0.044308 0.022154 + 58300 1344.5479 290.14369 -3706.6253 4321.3892 -60.432008 -390.80976 0.417 -0.066303 -0.044202 0.022101 + 58400 1299.2342 303.49285 -3147.7247 4321.3892 -43.42251 -389.00054 0.416 -0.066144 -0.044096 0.022048 + 58500 1339.0077 301.63037 3582.7238 4321.3892 -34.519612 -377.9769 0.415 -0.065985 -0.04399 0.021995 + 58600 1250.6207 310.76023 1442.2171 4321.3892 -32.764392 -386.61757 0.414 -0.065826 -0.043884 0.021942 + 58700 1352.9697 324.47857 321.08163 4321.3892 -36.295491 -405.76932 0.413 -0.065667 -0.043778 0.021889 + 58800 1320.3383 298.11425 892.48367 4321.3892 -61.085735 -400.53932 0.412 -0.065508 -0.043672 0.021836 + 58900 1212.8093 285.8841 -4312.7241 4321.3892 -77.686801 -403.21428 0.411 -0.065349 -0.043566 0.021783 + 59000 1208.6524 281.10058 -1579.3451 4321.3892 -62.300094 -382.38074 0.41 -0.06519 -0.04346 0.02173 + 59100 1233.7387 311.04415 799.64937 4321.3892 -45.918749 -400.09521 0.409 -0.065031 -0.043354 0.021677 + 59200 1197.9142 302.19086 -542.97355 4321.3892 -47.741089 -391.83659 0.408 -0.064872 -0.043248 0.021624 + 59300 1030.0448 312.71323 3170.5168 4321.3892 -49.427435 -405.50443 0.407 -0.064713 -0.043142 0.021571 + 59400 1094.0101 288.51443 -135.30127 4321.3892 -66.527983 -395.05055 0.406 -0.064554 -0.043036 0.021518 + 59500 1140.5323 290.07266 -136.97122 4321.3892 -78.896083 -409.19296 0.405 -0.064395 -0.04293 0.021465 + 59600 1151.8046 298.66285 -1362.6887 4321.3892 -70.445126 -410.52339 0.404 -0.064236 -0.042824 0.021412 + 59700 1169.1076 302.26559 -2532.3752 4321.3892 -37.29226 -381.47285 0.403 -0.064077 -0.042718 0.021359 + 59800 1225.9556 299.94443 2046.6484 4321.3892 -26.879028 -368.41659 0.402 -0.063918 -0.042612 0.021306 + 59900 1203.7598 308.43157 -1718.7106 4321.3892 -29.490568 -380.69217 0.401 -0.063759 -0.042506 0.021253 + 60000 1339.7778 290.59665 5174.5919 4321.3892 -63.25666 -394.15019 0.4 -0.0636 -0.0424 0.0212 + 60100 1283.0518 301.006 1072.1125 4321.3892 -76.746632 -419.49296 0.399 -0.063441 -0.042294 0.021147 + 60200 1266.5788 296.75054 3073.0908 4321.3892 -53.431298 -391.33207 0.398 -0.063282 -0.042188 0.021094 + 60300 1236.2954 301.3409 2231.5956 4321.3892 -35.158252 -378.28592 0.397 -0.063123 -0.042082 0.021041 + 60400 1240.1428 298.50171 -2606.4943 4321.3892 -23.187386 -363.08216 0.396 -0.062964 -0.041976 0.020988 + 60500 1287.4695 298.98638 -4083.109 4321.3892 -19.351805 -359.79845 0.395 -0.062805 -0.04187 0.020935 + 60600 1256.0799 309.03794 1689.4142 4321.3892 -18.136379 -370.02844 0.394 -0.062646 -0.041764 0.020882 + 60700 1473.4736 291.31528 -4399.5982 4321.3892 -46.285818 -377.99763 0.393 -0.062487 -0.041658 0.020829 + 60800 1469.5993 298.09086 -2114.5744 4321.3892 -64.728256 -404.15521 0.392 -0.062328 -0.041552 0.020776 + 60900 1351.8647 301.82531 1195.9996 4321.3892 -60.54867 -404.22792 0.391 -0.062169 -0.041446 0.020723 + 61000 1454.3885 326.14951 3230.5616 4321.3892 -29.264127 -400.64061 0.39 -0.06201 -0.04134 0.02067 + 61100 1413.7299 309.83625 1071.8759 4321.3892 -11.491654 -364.29273 0.389 -0.061851 -0.041234 0.020617 + 61200 1511.3269 304.03823 -3614.7636 4321.3892 -22.0964 -368.29544 0.388 -0.061692 -0.041128 0.020564 + 61300 1505.6042 286.81143 2304.6895 4321.3892 -32.03402 -358.61743 0.387 -0.061533 -0.041022 0.020511 + 61400 1437.6293 296.36687 439.05049 4321.3892 -31.30087 -368.76476 0.386 -0.061374 -0.040916 0.020458 + 61500 1476.4714 307.37412 -774.59957 4321.3892 -30.968356 -380.96588 0.385 -0.061215 -0.04081 0.020405 + 61600 1408.3734 302.08828 -3991.1109 4321.3892 -38.471612 -382.4503 0.384 -0.061056 -0.040704 0.020352 + 61700 1330.1859 290.32821 -146.36699 4321.3892 -53.518431 -384.1063 0.383 -0.060897 -0.040598 0.020299 + 61800 1339.6471 295.62675 2477.6716 4321.3892 -66.939615 -403.56076 0.382 -0.060738 -0.040492 0.020246 + 61900 1217.6828 312.21405 -750.60541 4321.3892 -64.480611 -419.98921 0.381 -0.060579 -0.040386 0.020193 + 62000 1130.7924 307.03705 3799.9385 4321.3892 -31.850693 -381.4644 0.38 -0.06042 -0.04028 0.02014 + 62100 1041.1524 328.20676 -985.34613 4321.3892 -23.464869 -397.18387 0.379 -0.060261 -0.040174 0.020087 + 62200 1005.0515 293.19207 -4354.0646 4321.3892 -50.010544 -383.8594 0.378 -0.060102 -0.040068 0.020034 + 62300 967.82595 290.45302 -1737.2372 4321.3892 -55.010015 -385.74 0.377 -0.059943 -0.039962 0.019981 + 62400 919.83548 308.17944 -5219.4122 4321.3892 -55.897546 -406.81205 0.376 -0.059784 -0.039856 0.019928 + 62500 951.69223 296.62641 866.66483 4321.3892 -48.347298 -386.10672 0.375 -0.059625 -0.03975 0.019875 + 62600 1016.6086 321.30644 -1899.0223 4321.3892 -28.815916 -394.67774 0.374 -0.059466 -0.039644 0.019822 + 62700 993.59351 321.99269 2077.3824 4321.3892 -26.948954 -393.59219 0.373 -0.059307 -0.039538 0.019769 + 62800 985.59549 290.97037 1.4073628 4321.3892 -50.859647 -382.17872 0.372 -0.059148 -0.039432 0.019716 + 62900 986.24975 292.19861 934.748 4321.3892 -74.569072 -407.2867 0.371 -0.058989 -0.039326 0.019663 + 63000 987.01579 276.65806 -2749.3119 4321.3892 -74.814027 -389.8361 0.37 -0.05883 -0.03922 0.01961 + 63100 1005.3032 310.06478 4702.1263 4321.3892 -52.483074 -405.54436 0.369 -0.058671 -0.039114 0.019557 + 63200 987.1861 307.68141 2988.1799 4321.3892 -46.558649 -396.90607 0.368 -0.058512 -0.039008 0.019504 + 63300 994.75393 308.01069 -578.77914 4321.3892 -44.582813 -395.30518 0.367 -0.058353 -0.038902 0.019451 + 63400 996.16877 298.88035 1524.9191 4321.3892 -38.913971 -379.2399 0.366 -0.058194 -0.038796 0.019398 + 63500 1042.0782 292.91131 -5971.8817 4321.3892 -41.66094 -375.1901 0.365 -0.058035 -0.03869 0.019345 + 63600 1068.8065 306.53129 1976.6532 4321.3892 -41.913961 -390.95178 0.364 -0.057876 -0.038584 0.019292 + 63700 1044.9852 284.76418 2643.7779 4321.3892 -39.143076 -363.39535 0.363 -0.057717 -0.038478 0.019239 + 63800 1062.3969 298.75507 -999.27365 4321.3892 -27.592504 -367.77578 0.362 -0.057558 -0.038372 0.019186 + 63900 1138.9378 306.26797 -1413.4629 4321.3892 -9.3266769 -358.06465 0.361 -0.057399 -0.038266 0.019133 + 64000 1272.4945 303.78125 -335.35405 4321.3892 -4.3329417 -350.23937 0.36 -0.05724 -0.03816 0.01908 + 64100 1312.2702 294.15493 3034.6205 4321.3892 -37.694767 -372.63999 0.359 -0.057081 -0.038054 0.019027 + 64200 1346.6679 307.72819 475.55162 4321.3892 -57.723648 -408.12433 0.358 -0.056922 -0.037948 0.018974 + 64300 1314.551 290.12066 94.479663 4321.3892 -50.744391 -381.09592 0.357 -0.056763 -0.037842 0.018921 + 64400 1427.8314 311.02065 495.21527 4321.3892 -28.799889 -382.9496 0.356 -0.056604 -0.037736 0.018868 + 64500 1509.8776 302.24828 -4630.5057 4321.3892 -7.6322884 -351.79317 0.355 -0.056445 -0.03763 0.018815 + 64600 1499.974 321.9148 -2187.762 4321.3892 -7.6294882 -374.18403 0.354 -0.056286 -0.037524 0.018762 + 64700 1325.7415 320.12492 -2393.8425 4321.3892 -22.184668 -386.70113 0.353 -0.056127 -0.037418 0.018709 + 64800 1270.9779 284.27719 1149.2395 4321.3892 -44.872694 -368.57044 0.352 -0.055968 -0.037312 0.018656 + 64900 1361.9604 303.11849 -96.173687 4321.3892 -49.807926 -394.95969 0.351 -0.055809 -0.037206 0.018603 + 65000 1351.7059 317.13352 3621.778 4321.3892 -37.987561 -399.09781 0.35 -0.05565 -0.0371 0.01855 + 65100 1207.153 308.42341 1285.612 4321.3892 -6.8280691 -358.02038 0.349 -0.055491 -0.036994 0.018497 + 65200 1103.705 327.67908 -1180.2547 4321.3892 10.467809 -362.65034 0.348 -0.055332 -0.036888 0.018444 + 65300 1117.9855 283.3309 -5897.7557 4321.3892 -16.347315 -338.96755 0.347 -0.055173 -0.036782 0.018391 + 65400 1072.0561 297.06415 -3527.5453 4321.3892 -30.100726 -368.35859 0.346 -0.055014 -0.036676 0.018338 + 65500 1091.1828 289.19574 -263.91647 4321.3892 -36.726619 -366.02497 0.345 -0.054855 -0.03657 0.018285 + 65600 1056.4773 277.59113 17.826477 4321.3892 -45.444837 -361.52938 0.344 -0.054696 -0.036464 0.018232 + 65700 1115.3443 295.31791 -325.41511 4321.3892 -45.376366 -381.64584 0.343 -0.054537 -0.036358 0.018179 + 65800 1102.5791 321.60566 -2693.295 4321.3892 -20.885923 -387.08846 0.342 -0.054378 -0.036252 0.018126 + 65900 1130.3094 312.08818 1898.3697 4321.3892 -9.3230928 -364.68837 0.341 -0.054219 -0.036146 0.018073 + 66000 1172.9861 296.70849 -1219.5567 4321.3892 -29.047043 -366.89993 0.34 -0.05406 -0.03604 0.01802 + 66100 1235.307 275.35421 -2216.7691 4321.3892 -59.969798 -373.50722 0.339 -0.053901 -0.035934 0.017967 + 66200 1220.9078 280.3656 -2351.0601 4321.3892 -56.667746 -375.91149 0.338 -0.053742 -0.035828 0.017914 + 66300 1221.7806 294.51732 -237.93786 4321.3892 -38.485349 -373.84322 0.337 -0.053583 -0.035722 0.017861 + 66400 1200.05 302.11643 -4952.776 4321.3892 -25.358943 -369.36968 0.336 -0.053424 -0.035616 0.017808 + 66500 1227.2101 298.99218 2712.3452 4321.3892 -29.65904 -370.1123 0.335 -0.053265 -0.03551 0.017755 + 66600 1110.8849 301.20021 -1043.8099 4321.3892 -31.942166 -374.90964 0.334 -0.053106 -0.035404 0.017702 + 66700 1068.631 292.78878 -2889.2863 4321.3892 -42.627291 -376.01692 0.333 -0.052947 -0.035298 0.017649 + 66800 1049.0076 296.92779 1599.3389 4321.3892 -69.991488 -408.09409 0.332 -0.052788 -0.035192 0.017596 + 66900 1006.4394 291.08935 -2025.7368 4321.3892 -80.016068 -411.47061 0.331 -0.052629 -0.035086 0.017543 + 67000 933.71361 291.51597 -868.29184 4321.3892 -52.619086 -384.55941 0.33 -0.05247 -0.03498 0.01749 + 67100 1000.5391 296.09921 -971.3371 4321.3892 -27.959885 -365.119 0.329 -0.052311 -0.034874 0.017437 + 67200 959.41972 305.39301 -3331.8394 4321.3892 -20.377927 -368.11961 0.328 -0.052152 -0.034768 0.017384 + 67300 997.11165 308.79236 -1666.5021 4321.3892 -23.447852 -375.06027 0.327 -0.051993 -0.034662 0.017331 + 67400 1037.7486 288.90783 -2654.1538 4321.3892 -59.15486 -388.12538 0.326 -0.051834 -0.034556 0.017278 + 67500 1145.6959 292.91423 848.08306 4321.3892 -65.461721 -398.9942 0.325 -0.051675 -0.03445 0.017225 + 67600 1151.0835 300.89088 -697.10917 4321.3892 -55.618792 -398.23404 0.324 -0.051516 -0.034344 0.017172 + 67700 1206.6204 302.03496 191.78527 4321.3892 -53.170774 -397.08875 0.323 -0.051357 -0.034238 0.017119 + 67800 1250.8289 295.73462 -1082.9189 4321.3892 -46.30854 -383.05251 0.322 -0.051198 -0.034132 0.017066 + 67900 1352.1469 310.33009 -445.87595 4321.3892 -34.347802 -387.71119 0.321 -0.051039 -0.034026 0.017013 + 68000 1381.7609 316.27373 2347.8519 4321.3892 -35.405925 -395.53716 0.32 -0.05088 -0.03392 0.01696 + 68100 1409.5061 299.59842 1879.3193 4321.3892 -55.171086 -396.31465 0.319 -0.050721 -0.033814 0.016907 + 68200 1463.8801 287.18607 -1648.6939 4321.3892 -70.439895 -397.4499 0.318 -0.050562 -0.033708 0.016854 + 68300 1510.7021 302.46588 -204.86032 4321.3892 -71.941199 -416.34986 0.317 -0.050403 -0.033602 0.016801 + 68400 1516.7614 310.8348 -2887.9555 4321.3892 -39.832406 -393.77049 0.316 -0.050244 -0.033496 0.016748 + 68500 1576.2085 306.94666 1623.4611 4321.3892 -21.39458 -370.90537 0.315 -0.050085 -0.03339 0.016695 + 68600 1543.1116 311.15402 -2393.6751 4321.3892 -36.003281 -390.30486 0.314 -0.049926 -0.033284 0.016642 + 68700 1493.9099 302.07351 1304.4017 4321.3892 -60.851097 -404.81297 0.313 -0.049767 -0.033178 0.016589 + 68800 1486.6602 310.17555 2097.0392 4321.3892 -65.380752 -418.56817 0.312 -0.049608 -0.033072 0.016536 + 68900 1441.925 292.88451 5623.1811 4321.3892 -57.875297 -391.37393 0.311 -0.049449 -0.032966 0.016483 + 69000 1439.2227 312.23729 1894.2636 4321.3892 -44.357668 -399.89272 0.31 -0.04929 -0.03286 0.01643 + 69100 1500.8841 294.38941 -4367.628 4321.3892 -46.824353 -382.03658 0.309 -0.049131 -0.032754 0.016377 + 69200 1498.3127 270.89942 -345.10967 4321.3892 -81.614725 -390.07962 0.308 -0.048972 -0.032648 0.016324 + 69300 1441.8206 269.87071 -1462.4696 4321.3892 -89.402164 -396.6957 0.307 -0.048813 -0.032542 0.016271 + 69400 1285.3472 301.87632 -1571.9996 4321.3892 -63.142569 -406.8799 0.306 -0.048654 -0.032436 0.016218 + 69500 1272.3045 294.83136 1544.4043 4321.3892 -47.557344 -383.2728 0.305 -0.048495 -0.03233 0.016165 + 69600 1178.5881 309.0537 -1923.9922 4321.3892 -41.98845 -393.89845 0.304 -0.048336 -0.032224 0.016112 + 69700 1241.3437 291.7546 -1370.2813 4321.3892 -45.335699 -377.54775 0.303 -0.048177 -0.032118 0.016059 + 69800 1263.2181 295.75641 -3052.8262 4321.3892 -60.446519 -397.2153 0.302 -0.048018 -0.032012 0.016006 + 69900 1258.607 268.71892 4143.7634 4321.3892 -76.880663 -382.86268 0.301 -0.047859 -0.031906 0.015953 + 70000 1410.8732 296.48862 -3956.9512 4321.3892 -57.027265 -394.6298 0.3 -0.0477 -0.0318 0.0159 + 70100 1488.4151 295.96618 1425.6729 4321.3892 -27.739662 -364.74731 0.299 -0.047541 -0.031694 0.015847 + 70200 1647.6924 292.29923 2227.3415 4321.3892 -29.02516 -361.85736 0.298 -0.047382 -0.031588 0.015794 + 70300 1624.1748 305.77145 -1136.1434 4321.3892 -35.330855 -383.50346 0.297 -0.047223 -0.031482 0.015741 + 70400 1542.9265 304.46558 3578.5597 4321.3892 -45.863597 -392.54925 0.296 -0.047064 -0.031376 0.015688 + 70500 1498.2656 281.94941 -3427.8485 4321.3892 -73.341443 -394.38862 0.295 -0.046905 -0.03127 0.015635 + 70600 1515.2725 282.52393 853.88912 4321.3892 -77.869347 -399.57071 0.294 -0.046746 -0.031164 0.015582 + 70700 1586.1705 298.71664 -1204.9247 4321.3892 -45.904617 -386.04413 0.293 -0.046587 -0.031058 0.015529 + 70800 1514.8218 316.1466 1475.6179 4321.3892 -32.624056 -392.61053 0.292 -0.046428 -0.030952 0.015476 + 70900 1477.7097 308.50249 1384.3425 4321.3892 -29.957766 -381.24013 0.291 -0.046269 -0.030846 0.015423 + 71000 1449.0568 294.92703 1642.7682 4321.3892 -46.013937 -381.83833 0.29 -0.04611 -0.03074 0.01537 + 71100 1493.6782 285.02046 -2167.4471 4321.3892 -75.892348 -400.43643 0.289 -0.045951 -0.030634 0.015317 + 71200 1544.1097 281.81433 -1217.0994 4321.3892 -85.822154 -406.71552 0.288 -0.045792 -0.030528 0.015264 + 71300 1469.7208 286.5228 -1539.78 4321.3892 -41.892594 -368.14735 0.287 -0.045633 -0.030422 0.015211 + 71400 1449.0855 321.61648 -2821.8343 4321.3892 -20.858102 -387.07296 0.286 -0.045474 -0.030316 0.015158 + 71500 1443.9666 299.67901 870.35935 4321.3892 -22.276837 -363.51216 0.285 -0.045315 -0.03021 0.015105 + 71600 1603.1264 304.98141 -1015.4745 4321.3892 -35.736247 -383.00926 0.284 -0.045156 -0.030104 0.015052 + 71700 1537.898 283.01011 -1297.8055 4321.3892 -40.661699 -362.91666 0.283 -0.044997 -0.029998 0.014999 + 71800 1576.5932 287.64494 979.97727 4321.3892 -38.500366 -366.03287 0.282 -0.044838 -0.029892 0.014946 + 71900 1573.5724 321.58522 162.3226 4321.3892 -11.438465 -377.61772 0.281 -0.044679 -0.029786 0.014893 + 72000 1542.4963 321.47604 1342.1483 4321.3892 1.2852737 -364.76967 0.28 -0.04452 -0.02968 0.01484 + 72100 1546.417 321.54386 3549.0109 4321.3892 -30.268448 -396.40061 0.279 -0.044361 -0.029574 0.014787 + 72200 1619.1789 282.87694 -953.91106 4321.3892 -48.565885 -370.66921 0.278 -0.044202 -0.029468 0.014734 + 72300 1547.0743 292.03166 -2872.5111 4321.3892 -42.941711 -375.46924 0.277 -0.044043 -0.029362 0.014681 + 72400 1521.6066 295.43 -3683.3134 4321.3892 -41.598728 -377.99584 0.276 -0.043884 -0.029256 0.014628 + 72500 1458.9527 299.95101 975.47477 4321.3892 -65.59785 -407.1429 0.275 -0.043725 -0.02915 0.014575 + 72600 1370.0501 286.66416 424.17432 4321.3892 -85.627498 -412.04322 0.274 -0.043566 -0.029044 0.014522 + 72700 1431.744 303.16582 714.70899 4321.3892 -61.83441 -407.04006 0.273 -0.043407 -0.028938 0.014469 + 72800 1375.3155 322.76311 329.69981 4321.3892 -41.86712 -409.38761 0.272 -0.043248 -0.028832 0.014416 + 72900 1192.3719 296.98785 6083.297 4321.3892 -44.126405 -382.2974 0.271 -0.043089 -0.028726 0.014363 + 73000 1097.7242 294.0648 -1766.0181 4321.3892 -51.869743 -386.71235 0.27 -0.04293 -0.02862 0.01431 + 73100 1076.688 296.68955 -1472.1064 4321.3892 -60.45223 -398.28355 0.269 -0.042771 -0.028514 0.014257 + 73200 1093.8799 310.19016 -2587.2684 4321.3892 -53.737775 -406.94183 0.268 -0.042612 -0.028408 0.014204 + 73300 1115.362 312.39904 592.03933 4321.3892 -27.062516 -382.78176 0.267 -0.042453 -0.028302 0.014151 + 73400 1113.7177 297.08897 3291.3976 4321.3892 -25.709994 -363.99612 0.266 -0.042294 -0.028196 0.014098 + 73500 1113.2105 294.62582 -3259.6857 4321.3892 -49.445516 -384.92693 0.265 -0.042135 -0.02809 0.014045 + 73600 1179.918 272.47315 3069.2226 4321.3892 -74.441257 -384.6981 0.264 -0.041976 -0.027984 0.013992 + 73700 1256.3957 298.29539 2617.7644 4321.3892 -69.195573 -408.85542 0.263 -0.041817 -0.027878 0.013939 + 73800 1268.3719 295.03664 2607.2444 4321.3892 -44.831698 -380.7809 0.262 -0.041658 -0.027772 0.013886 + 73900 1463.6979 305.48994 -3625.3868 4321.3892 -40.92813 -388.78018 0.261 -0.041499 -0.027666 0.013833 + 74000 1465.1193 291.28264 694.64704 4321.3892 -38.157024 -369.83167 0.26 -0.04134 -0.02756 0.01378 + 74100 1438.2529 296.94609 -731.80093 4321.3892 -45.52034 -383.64377 0.259 -0.041181 -0.027454 0.013727 + 74200 1516.0104 289.1068 675.96434 4321.3892 -61.598049 -390.79513 0.258 -0.041022 -0.027348 0.013674 + 74300 1587.1253 277.45284 1637.2241 4321.3892 -78.649351 -394.57642 0.257 -0.040863 -0.027242 0.013621 + 74400 1753.5361 291.40801 -3090.4182 4321.3892 -67.755875 -399.57327 0.256 -0.040704 -0.027136 0.013568 + 74500 1677.3722 299.28686 -3313.9786 4321.3892 -30.950068 -371.73887 0.255 -0.040545 -0.02703 0.013515 + 74600 1434.1064 302.44799 -18.380358 4321.3892 -25.175239 -369.56352 0.254 -0.040386 -0.026924 0.013462 + 74700 1342.371 297.85134 3771.5147 4321.3892 -33.006212 -372.16043 0.253 -0.040227 -0.026818 0.013409 + 74800 1178.0811 292.49458 3304.0509 4321.3892 -59.979905 -393.03454 0.252 -0.040068 -0.026712 0.013356 + 74900 1151.9332 286.17072 2980.6397 4321.3892 -76.124824 -401.97868 0.251 -0.039909 -0.026606 0.013303 + 75000 1065.945 292.09232 295.41005 4321.3892 -85.069873 -417.66647 0.25 -0.03975 -0.0265 0.01325 + 75100 1107.4713 284.28788 -2018.5999 4321.3892 -68.485866 -392.19579 0.249 -0.039591 -0.026394 0.013197 + 75200 1149.9675 306.53166 -2535.3153 4321.3892 -35.049613 -384.08785 0.248 -0.039432 -0.026288 0.013144 + 75300 1223.1391 296.17638 -365.77175 4321.3892 -19.56728 -356.81427 0.247 -0.039273 -0.026182 0.013091 + 75400 1229.8157 313.04566 15.836397 4321.3892 -22.673741 -379.12927 0.246 -0.039114 -0.026076 0.013038 + 75500 1378.2162 289.14986 732.83787 4321.3892 -50.618223 -379.86433 0.245 -0.038955 -0.02597 0.012985 + 75600 1546.6441 282.64988 -369.02769 4321.3892 -65.458345 -387.30312 0.244 -0.038796 -0.025864 0.012932 + 75700 1595.9789 297.09886 97.783003 4321.3892 -51.223044 -389.52044 0.243 -0.038637 -0.025758 0.012879 + 75800 1473.0955 313.69905 1254.6965 4321.3892 -4.4949341 -361.69446 0.242 -0.038478 -0.025652 0.012826 + 75900 1406.5425 319.65001 -2634.7423 4321.3892 -1.4417459 -365.41745 0.241 -0.038319 -0.025546 0.012773 + 76000 1233.2098 292.68683 -6206.3357 4321.3892 -19.182302 -352.45585 0.24 -0.03816 -0.02544 0.01272 + 76100 1235.824 292.54243 1408.022 4321.3892 -31.656051 -364.76518 0.239 -0.038001 -0.025334 0.012667 + 76200 1254.3835 291.55594 1303.0381 4321.3892 -45.457237 -377.44308 0.238 -0.037842 -0.025228 0.012614 + 76300 1218.6554 312.57231 3146.9596 4321.3892 -35.14061 -391.05715 0.237 -0.037683 -0.025122 0.012561 + 76400 1262.9973 307.49295 1169.1755 4321.3892 -1.6615175 -351.79434 0.236 -0.037524 -0.025016 0.012508 + 76500 1329.3691 305.22345 -1550.3909 4321.3892 -6.1477563 -353.69638 0.235 -0.037365 -0.02491 0.012455 + 76600 1442.8477 288.94065 2353.5909 4321.3892 -28.021742 -357.02962 0.234 -0.037206 -0.024804 0.012402 + 76700 1383.4872 277.31061 -627.84895 4321.3892 -39.947239 -355.71236 0.233 -0.037047 -0.024698 0.012349 + 76800 1358.7224 308.65216 3610.739 4321.3892 -19.894917 -371.3477 0.232 -0.036888 -0.024592 0.012296 + 76900 1157.235 328.57162 -2543.7663 4321.3892 20.509834 -353.62462 0.231 -0.036729 -0.024486 0.012243 + 77000 1071.8099 311.71845 -438.57014 4321.3892 -9.8617544 -364.80603 0.23 -0.03657 -0.02438 0.01219 + 77100 1083.9681 294.79174 3619.1427 4321.3892 -37.407732 -373.07808 0.229 -0.036411 -0.024274 0.012137 + 77200 1120.8816 299.05605 -3701.5343 4321.3892 -49.201955 -389.72794 0.228 -0.036252 -0.024168 0.012084 + 77300 1126.4406 280.40556 1886.9032 4321.3892 -59.967853 -379.2571 0.227 -0.036093 -0.024062 0.012031 + 77400 1157.2003 278.05908 -3071.5018 4321.3892 -59.980944 -376.59832 0.226 -0.035934 -0.023956 0.011978 + 77500 1255.5051 298.62758 4646.0579 4321.3892 -19.275305 -359.31341 0.225 -0.035775 -0.02385 0.011925 + 77600 1222.8547 317.47826 -909.33495 4321.3892 -9.6769131 -371.17971 0.224 -0.035616 -0.023744 0.011872 + 77700 1189.3826 303.6746 -1329.6459 4321.3892 -22.834184 -368.61917 0.223 -0.035457 -0.023638 0.011819 + 77800 1268.2606 297.80569 1895.5125 4321.3892 -45.705099 -384.80733 0.222 -0.035298 -0.023532 0.011766 + 77900 1399.7798 282.86783 -1780.6558 4321.3892 -54.197027 -376.28998 0.221 -0.035139 -0.023426 0.011713 + 78000 1533.4754 316.1688 6048.6481 4321.3892 -19.033456 -379.04521 0.22 -0.03498 -0.02332 0.01166 + 78100 1586.7205 327.72863 -1861.5675 4321.3892 -6.0317701 -379.20634 0.219 -0.034821 -0.023214 0.011607 + 78200 1660.5687 317.41389 1565.6924 4321.3892 -33.708357 -395.13785 0.218 -0.034662 -0.023108 0.011554 + 78300 1465.9171 288.3383 -2174.3094 4321.3892 -54.747338 -383.06935 0.217 -0.034503 -0.023002 0.011501 + 78400 1493.0227 289.59551 -3186.0506 4321.3892 -45.05081 -374.80436 0.216 -0.034344 -0.022896 0.011448 + 78500 1246.8585 324.91904 3468.4138 4321.3892 -27.702019 -397.6774 0.215 -0.034185 -0.02279 0.011395 + 78600 1049.0412 321.59024 -1450.249 4321.3892 -29.611667 -395.79664 0.214 -0.034026 -0.022684 0.011342 + 78700 1054.8263 303.80137 1640.1282 4321.3892 -74.214364 -420.1437 0.213 -0.033867 -0.022578 0.011289 + 78800 1022.3183 265.79541 959.40155 4321.3892 -79.62816 -382.28127 0.212 -0.033708 -0.022472 0.011236 + 78900 1014.2998 288.59556 -2675.1901 4321.3892 -56.51364 -385.12859 0.211 -0.033549 -0.022366 0.011183 + 79000 920.78868 283.67264 300.13449 4321.3892 -39.391387 -362.40076 0.21 -0.03339 -0.02226 0.01113 + 79100 909.09246 292.16901 -4130.8787 4321.3892 -30.549585 -363.2335 0.209 -0.033231 -0.022154 0.011077 + 79200 961.84005 308.03944 -207.53964 4321.3892 -15.889616 -366.64472 0.208 -0.033072 -0.022048 0.011024 + 79300 1095.2669 324.41484 -2054.4102 4321.3892 11.177762 -358.22351 0.207 -0.032913 -0.021942 0.010971 + 79400 1208.1187 327.28794 3420.3663 4321.3892 -1.6309289 -374.30371 0.206 -0.032754 -0.021836 0.010918 + 79500 1200.719 293.72582 572.91398 4321.3892 -37.35439 -371.81101 0.205 -0.032595 -0.02173 0.010865 + 79600 1372.7816 281.72767 -649.1602 4321.3892 -54.459048 -375.25374 0.204 -0.032436 -0.021624 0.010812 + 79700 1256.0094 274.07281 1489.0751 4321.3892 -62.53848 -374.61681 0.203 -0.032277 -0.021518 0.010759 + 79800 1181.8019 307.53163 -3364.599 4321.3892 -45.640224 -395.81709 0.202 -0.032118 -0.021412 0.010706 + 79900 1192.0064 309.17794 4906.0274 4321.3892 -12.846247 -364.89772 0.201 -0.031959 -0.021306 0.010653 + 80000 1174.1659 302.26995 1280.3928 4321.3892 -5.1589525 -349.3445 0.2 -0.0318 -0.0212 0.0106 + 80100 1203.8862 313.94787 -301.77535 4321.3892 -13.687319 -371.17016 0.199 -0.031641 -0.021094 0.010547 + 80200 1299.7813 307.14057 -2105.4577 4321.3892 -26.789437 -376.52102 0.198 -0.031482 -0.020988 0.010494 + 80300 1302.7846 291.82399 -1119.5507 4321.3892 -37.36617 -369.65722 0.197 -0.031323 -0.020882 0.010441 + 80400 1299.29 300.36528 -2252.1836 4321.3892 -52.128162 -394.14493 0.196 -0.031164 -0.020776 0.010388 + 80500 1280.6377 272.89763 -2299.1563 4321.3892 -67.429921 -378.17011 0.195 -0.031005 -0.02067 0.010335 + 80600 1215.2532 286.36855 696.19725 4321.3892 -67.944827 -394.02394 0.194 -0.030846 -0.020564 0.010282 + 80700 1127.4491 295.05295 -3930.2547 4321.3892 -47.199435 -383.16721 0.193 -0.030687 -0.020458 0.010229 + 80800 999.84018 302.80979 2163.2107 4321.3892 -39.093452 -383.89371 0.192 -0.030528 -0.020352 0.010176 + 80900 1009.1462 298.41366 2175.264 4321.3892 -59.635045 -399.42956 0.191 -0.030369 -0.020246 0.010123 + 81000 1024.7819 288.6831 498.89264 4321.3892 -75.570197 -404.28482 0.19 -0.03021 -0.02014 0.01007 + 81100 1075.7067 304.72563 874.37288 4321.3892 -67.537207 -414.51897 0.189 -0.030051 -0.020034 0.010017 + 81200 1230.1934 293.5222 -1104.4165 4321.3892 -29.503936 -363.7287 0.188 -0.029892 -0.019928 0.009964 + 81300 1238.5269 299.1119 -464.4527 4321.3892 -15.936818 -356.5264 0.187 -0.029733 -0.019822 0.009911 + 81400 1227.6667 305.35892 -4741.4921 4321.3892 -26.795679 -374.49854 0.186 -0.029574 -0.019716 0.009858 + 81500 1327.6112 291.98101 2389.2229 4321.3892 -48.389193 -380.85905 0.185 -0.029415 -0.01961 0.009805 + 81600 1304.4693 273.84925 -1534.1727 4321.3892 -76.092684 -387.91645 0.184 -0.029256 -0.019504 0.009752 + 81700 1249.4855 290.14149 -258.64481 4321.3892 -65.788573 -396.16382 0.183 -0.029097 -0.019398 0.009699 + 81800 1141.2544 297.00088 -520.73127 4321.3892 -32.268717 -370.45454 0.182 -0.028938 -0.019292 0.009646 + 81900 1053.5453 305.01995 1180.6357 4321.3892 -30.329782 -377.64667 0.181 -0.028779 -0.019186 0.009593 + 82000 1138.1993 308.36017 802.25273 4321.3892 -37.346807 -388.46711 0.18 -0.02862 -0.01908 0.00954 + 82100 1152.0662 286.33579 -59.921271 4321.3892 -54.613276 -380.65509 0.179 -0.028461 -0.018974 0.009487 + 82200 1144.8307 288.16278 -4116.2412 4321.3892 -67.679015 -395.80117 0.178 -0.028302 -0.018868 0.009434 + 82300 1184.1184 290.50969 194.8387 4321.3892 -53.980193 -384.7747 0.177 -0.028143 -0.018762 0.009381 + 82400 1209.9016 309.5781 1006.0036 4321.3892 -17.92937 -370.43649 0.176 -0.027984 -0.018656 0.009328 + 82500 1296.3849 333.47263 3388.248 4321.3892 -17.636551 -397.35164 0.175 -0.027825 -0.01855 0.009275 + 82600 1322.1709 315.39545 3616.3083 4321.3892 -41.698965 -400.83012 0.174 -0.027666 -0.018444 0.009222 + 82700 1348.908 307.91986 -356.15723 4321.3892 -55.386197 -406.00513 0.173 -0.027507 -0.018338 0.009169 + 82800 1351.3654 301.61449 -304.17021 4321.3892 -54.446675 -397.88588 0.172 -0.027348 -0.018232 0.009116 + 82900 1449.9021 290.29813 -2641.0954 4321.3892 -42.934199 -373.48781 0.171 -0.027189 -0.018126 0.009063 + 83000 1429.2569 294.67847 -3161.7341 4321.3892 -18.80341 -354.34478 0.17 -0.02703 -0.01802 0.00901 + 83100 1248.7522 311.58361 -4581.9709 4321.3892 21.903018 -332.88771 0.169 -0.026871 -0.017914 0.008957 + 83200 1155.3892 322.80256 397.71129 4321.3892 6.5590406 -361.00637 0.168 -0.026712 -0.017808 0.008904 + 83300 1042.0166 304.90219 2181.869 4321.3892 -18.00066 -365.18346 0.167 -0.026553 -0.017702 0.008851 + 83400 1064.3528 319.47346 1804.7948 4321.3892 -36.280319 -400.05498 0.166 -0.026394 -0.017596 0.008798 + 83500 1036.6416 298.26373 3280.196 4321.3892 -36.980605 -376.6044 0.165 -0.026235 -0.01749 0.008745 + 83600 1045.3593 306.56836 268.41244 4321.3892 -27.162167 -376.24219 0.164 -0.026076 -0.017384 0.008692 + 83700 1142.5602 319.17938 -2817.5279 4321.3892 11.519351 -351.92046 0.163 -0.025917 -0.017278 0.008639 + 83800 1199.0982 304.75227 -248.65011 4321.3892 6.2508562 -340.76124 0.162 -0.025758 -0.017172 0.008586 + 83900 1274.6935 313.10536 1405.5846 4321.3892 -22.180188 -378.70369 0.161 -0.025599 -0.017066 0.008533 + 84000 1324.1121 295.11514 574.37298 4321.3892 -42.366417 -378.40501 0.16 -0.02544 -0.01696 0.00848 + 84100 1318.5861 296.86485 3762.8637 4321.3892 -49.534737 -387.56567 0.159 -0.025281 -0.016854 0.008427 + 84200 1370.6874 303.75231 -3985.5249 4321.3892 -45.783439 -391.65692 0.158 -0.025122 -0.016748 0.008374 + 84300 1231.9413 307.50871 -2915.3467 4321.3892 -16.471219 -366.62198 0.157 -0.024963 -0.016642 0.008321 + 84400 1210.2228 304.69799 513.00909 4321.3892 2.5613936 -344.38889 0.156 -0.024804 -0.016536 0.008268 + 84500 1237.8785 308.21356 -530.00932 4321.3892 -21.057539 -372.0109 0.155 -0.024645 -0.01643 0.008215 + 84600 1185.7403 306.06156 3813.0314 4321.3892 -34.31801 -382.82096 0.154 -0.024486 -0.016324 0.008162 + 84700 1181.1207 311.09699 -2214.7061 4321.3892 -35.971932 -390.20857 0.153 -0.024327 -0.016218 0.008109 + 84800 1265.9005 285.64748 1543.6173 4321.3892 -50.769407 -376.02746 0.152 -0.024168 -0.016112 0.008056 + 84900 1329.3557 310.47277 17.278015 4321.3892 -58.796362 -412.32221 0.151 -0.024009 -0.016006 0.008003 + 85000 1346.325 305.25193 -2304.9574 4321.3892 -36.897222 -384.47827 0.15 -0.02385 -0.0159 0.00795 + 85100 1209.6081 319.70264 -855.99511 4321.3892 -16.010498 -380.04612 0.149 -0.023691 -0.015794 0.007897 + 85200 1057.8025 300.39905 747.99994 4321.3892 -29.44641 -371.50163 0.148 -0.023532 -0.015688 0.007844 + 85300 1093.0852 296.04503 -3796.9657 4321.3892 -56.550803 -393.64823 0.147 -0.023373 -0.015582 0.007791 + 85400 1114.944 287.9267 5996.0646 4321.3892 -64.625173 -392.47851 0.146 -0.023214 -0.015476 0.007738 + 85500 1139.7952 302.35447 1424.179 4321.3892 -56.898675 -401.18047 0.145 -0.023055 -0.01537 0.007685 + 85600 1181.4322 297.16195 -1264.8154 4321.3892 -53.958063 -392.3273 0.144 -0.022896 -0.015264 0.007632 + 85700 1151.9967 300.06581 -1494.5764 4321.3892 -48.233003 -389.90877 0.143 -0.022737 -0.015158 0.007579 + 85800 1180.1337 304.71528 -2813.9114 4321.3892 -31.729368 -378.69935 0.142 -0.022578 -0.015052 0.007526 + 85900 1231.4908 303.81537 679.3065 4321.3892 -1.0618093 -347.00709 0.141 -0.022419 -0.014946 0.007473 + 86000 1351.3759 323.8439 -4209.0462 4321.3892 8.3430322 -360.40812 0.14 -0.02226 -0.01484 0.00742 + 86100 1217.4675 297.50019 1900.6948 4321.3892 -37.680704 -376.43508 0.139 -0.022101 -0.014734 0.007367 + 86200 1097.9254 296.66249 -2259.5846 4321.3892 -46.304419 -384.10493 0.138 -0.021942 -0.014628 0.007314 + 86300 1046.6395 314.40822 3244.5567 4321.3892 -38.623876 -396.63091 0.137 -0.021783 -0.014522 0.007261 + 86400 1124.2439 317.14638 1242.8346 4321.3892 -30.586455 -391.71134 0.136 -0.021624 -0.014416 0.007208 + 86500 1116.2203 301.99864 1986.3313 4321.3892 -29.640585 -373.51721 0.135 -0.021465 -0.01431 0.007155 + 86600 1151.7662 308.73976 1010.7268 4321.3892 -49.288438 -400.84097 0.134 -0.021306 -0.014204 0.007102 + 86700 1214.3769 279.82181 -7192.9412 4321.3892 -68.781289 -387.40583 0.133 -0.021147 -0.014098 0.007049 + 86800 1227.1318 273.74359 -1399.9173 4321.3892 -71.091613 -382.79508 0.132 -0.020988 -0.013992 0.006996 + 86900 1355.7068 318.09194 1439.1276 4321.3892 -29.481585 -391.68315 0.131 -0.020829 -0.013886 0.006943 + 87000 1418.3609 304.51687 1405.5514 4321.3892 -27.433918 -374.17797 0.13 -0.02067 -0.01378 0.00689 + 87100 1543.3996 306.30616 2597.2667 4321.3892 -40.753084 -389.53455 0.129 -0.020511 -0.013674 0.006837 + 87200 1581.2233 281.4456 1398.4944 4321.3892 -65.401997 -385.8755 0.128 -0.020352 -0.013568 0.006784 + 87300 1608.4344 288.90307 657.69176 4321.3892 -71.740775 -400.70588 0.127 -0.020193 -0.013462 0.006731 + 87400 1589.8361 288.80207 -2423.0643 4321.3892 -46.816706 -375.66679 0.126 -0.020034 -0.013356 0.006678 + 87500 1596.0198 306.43195 797.01551 4321.3892 -10.230327 -359.15503 0.125 -0.019875 -0.01325 0.006625 + 87600 1450.7093 304.7586 1626.0778 4321.3892 -6.3732385 -353.39254 0.124 -0.019716 -0.013144 0.006572 + 87700 1415.2106 291.058 -953.75664 4321.3892 -23.216285 -354.63513 0.123 -0.019557 -0.013038 0.006519 + 87800 1445.3284 285.90679 976.87228 4321.3892 -42.981836 -368.53516 0.122 -0.019398 -0.012932 0.006466 + 87900 1523.2558 289.8413 -4435.6774 4321.3892 -57.430261 -387.46369 0.121 -0.019239 -0.012826 0.006413 + 88000 1509.6204 288.59892 -1449.3486 4321.3892 -72.767517 -401.38628 0.12 -0.01908 -0.01272 0.00636 + 88100 1408.0737 284.61042 -1059.2374 4321.3892 -56.016484 -380.09367 0.119 -0.018921 -0.012614 0.006307 + 88200 1355.9956 314.43486 -1853.4579 4321.3892 -23.705049 -381.74241 0.118 -0.018762 -0.012508 0.006254 + 88300 1328.7498 305.56713 -135.24607 4321.3892 -16.524549 -364.4645 0.117 -0.018603 -0.012402 0.006201 + 88400 1239.3023 315.98318 -186.9089 4321.3892 -28.046787 -387.84718 0.116 -0.018444 -0.012296 0.006148 + 88500 1243.9561 298.45032 1741.3549 4321.3892 -60.016345 -399.85261 0.115 -0.018285 -0.01219 0.006095 + 88600 1258.9514 297.61301 -4225.5756 4321.3892 -66.072188 -404.95503 0.114 -0.018126 -0.012084 0.006042 + 88700 1315.4982 289.00506 1215.6792 4321.3892 -49.522711 -378.60394 0.113 -0.017967 -0.011978 0.005989 + 88800 1435.7808 293.59719 1698.5992 4321.3892 -38.812003 -373.12215 0.112 -0.017808 -0.011872 0.005936 + 88900 1470.7317 303.5843 1770.3693 4321.3892 -33.651716 -379.33388 0.111 -0.017649 -0.011766 0.005883 + 89000 1543.6925 295.31125 1312.9362 4321.3892 -38.556637 -374.81853 0.11 -0.01749 -0.01166 0.00583 + 89100 1597.4749 296.32166 266.13031 4321.3892 -69.252426 -406.66484 0.109 -0.017331 -0.011554 0.005777 + 89200 1529.9928 282.70874 -3419.0259 4321.3892 -82.244854 -404.15665 0.108 -0.017172 -0.011448 0.005724 + 89300 1413.5482 295.32175 -2385.1943 4321.3892 -58.169723 -394.44358 0.107 -0.017013 -0.011342 0.005671 + 89400 1468.0646 302.66304 1172.214 4321.3892 -51.469847 -396.103 0.106 -0.016854 -0.011236 0.005618 + 89500 1309.5731 307.60977 1483.3447 4321.3892 -39.603523 -389.86937 0.105 -0.016695 -0.01113 0.005565 + 89600 1352.0734 319.20595 -1624.0548 4321.3892 -16.860964 -380.33102 0.104 -0.016536 -0.011024 0.005512 + 89700 1287.7979 313.79943 -8.9568138 4321.3892 -15.221169 -372.53499 0.103 -0.016377 -0.010918 0.005459 + 89800 1257.6385 305.59004 1285.9128 4321.3892 -61.666783 -409.63282 0.102 -0.016218 -0.010812 0.005406 + 89900 1132.5849 301.94285 43.825153 4321.3892 -67.546348 -411.35945 0.101 -0.016059 -0.010706 0.005353 + 90000 984.07686 301.46766 -875.62248 4321.3892 -58.86197 -402.13398 0.1 -0.0159 -0.0106 0.0053 + 90100 1011.4462 284.56671 -582.90569 4321.3892 -36.466325 -360.49374 0.099 -0.015741 -0.010494 0.005247 + 90200 1211.5077 301.93537 2401.3671 4321.3892 -13.396189 -357.20077 0.098 -0.015582 -0.010388 0.005194 + 90300 1216.3882 307.10344 -4904.2343 4321.3892 -16.538657 -366.22796 0.097 -0.015423 -0.010282 0.005141 + 90400 1377.6512 301.23359 -1847.5685 4321.3892 -58.260523 -401.266 0.096 -0.015264 -0.010176 0.005088 + 90500 1371.9352 288.8348 1897.7369 4321.3892 -73.433661 -402.32102 0.095 -0.015105 -0.01007 0.005035 + 90600 1172.8524 294.94948 -1223.4496 4321.3892 -54.747146 -390.59711 0.094 -0.014946 -0.009964 0.004982 + 90700 1049.6449 304.75869 491.81214 4321.3892 -32.483415 -379.50282 0.093 -0.014787 -0.009858 0.004929 + 90800 1088.5448 312.11022 -92.527225 4321.3892 -14.727062 -370.11743 0.092 -0.014628 -0.009752 0.004876 + 90900 1169.7241 314.93574 -2223.9697 4321.3892 -3.1788972 -361.7866 0.091 -0.014469 -0.009646 0.004823 + 91000 1256.2556 295.5836 -2707.3016 4321.3892 -19.207214 -355.77922 0.09 -0.01431 -0.00954 0.00477 + 91100 1132.3002 284.14469 -6023.7201 4321.3892 -53.764775 -377.31165 0.089 -0.014151 -0.009434 0.004717 + 91200 1293.3931 287.66353 6150.766 4321.3892 -43.173588 -370.72726 0.088 -0.013992 -0.009328 0.004664 + 91300 1336.8356 314.97898 -1327.131 4321.3892 -25.333246 -383.99018 0.087 -0.013833 -0.009222 0.004611 + 91400 1289.2974 303.31879 3138.2432 4321.3892 -29.501306 -374.88114 0.086 -0.013674 -0.009116 0.004558 + 91500 1307.7006 282.75736 -1380.4769 4321.3892 -49.448632 -371.41579 0.085 -0.013515 -0.00901 0.004505 + 91600 1269.0586 283.29722 -1951.6655 4321.3892 -84.343844 -406.92573 0.084 -0.013356 -0.008904 0.004452 + 91700 1144.9321 289.77029 974.6449 4321.3892 -75.621497 -405.57407 0.083 -0.013197 -0.008798 0.004399 + 91800 1085.0704 296.98697 -4825.7121 4321.3892 -46.671488 -384.84148 0.082 -0.013038 -0.008692 0.004346 + 91900 1160.6722 297.70607 323.7418 4321.3892 -37.504047 -376.49285 0.081 -0.012879 -0.008586 0.004293 + 92000 1168.8859 305.08167 -2096.4485 4321.3892 -43.171767 -390.55894 0.08 -0.01272 -0.00848 0.00424 + 92100 1228.4777 286.00549 -806.12564 4321.3892 -47.22354 -372.88925 0.079 -0.012561 -0.008374 0.004187 + 92200 1372.4036 291.3722 43.696211 4321.3892 -39.431795 -371.20841 0.078 -0.012402 -0.008268 0.004134 + 92300 1455.7939 291.73081 -3739.2048 4321.3892 -13.699651 -345.88461 0.077 -0.012243 -0.008162 0.004081 + 92400 1424.055 307.65638 3533.0424 4321.3892 -12.784793 -363.10371 0.076 -0.012084 -0.008056 0.004028 + 92500 1298.4844 294.4471 208.34033 4321.3892 -38.759251 -374.03717 0.075 -0.011925 -0.00795 0.003975 + 92600 1297.8766 288.8217 -3247.9498 4321.3892 -58.775189 -387.64763 0.074 -0.011766 -0.007844 0.003922 + 92700 1395.0835 284.70355 2129.8976 4321.3892 -49.160932 -373.34416 0.073 -0.011607 -0.007738 0.003869 + 92800 1216.7991 289.23676 -1741.3631 4321.3892 -33.817002 -363.16207 0.072 -0.011448 -0.007632 0.003816 + 92900 1155.206 307.12046 261.50735 4321.3892 -29.923125 -379.63181 0.071 -0.011289 -0.007526 0.003763 + 93000 1086.6662 286.48532 -2352.5373 4321.3892 -35.507426 -361.7195 0.07 -0.01113 -0.00742 0.00371 + 93100 1021.7488 288.12336 1643.5186 4321.3892 -50.027452 -378.10471 0.069 -0.010971 -0.007314 0.003657 + 93200 1055.9022 289.43342 700.04289 4321.3892 -64.633436 -394.20243 0.068 -0.010812 -0.007208 0.003604 + 93300 1041.2651 292.0048 2394.1531 4321.3892 -51.57702 -384.07396 0.067 -0.010653 -0.007102 0.003551 + 93400 1053.6668 306.64253 1258.8092 4321.3892 -16.267508 -365.43199 0.066 -0.010494 -0.006996 0.003498 + 93500 1128.6811 309.42525 -2607.9261 4321.3892 -23.331773 -375.66484 0.065 -0.010335 -0.00689 0.003445 + 93600 1139.317 292.99169 -774.0168 4321.3892 -37.333014 -370.95369 0.064 -0.010176 -0.006784 0.003392 + 93700 1370.9087 290.86283 1786.595 4321.3892 -45.640938 -376.83756 0.063 -0.010017 -0.006678 0.003339 + 93800 1277.8603 318.07879 -422.91954 4321.3892 -46.284829 -408.47143 0.062 -0.009858 -0.006572 0.003286 + 93900 1121.6075 304.32679 5.9451702 4321.3892 -49.580127 -396.10774 0.061 -0.009699 -0.006466 0.003233 + 94000 1006.7719 283.12544 -733.87123 4321.3892 -46.292757 -368.67904 0.06 -0.00954 -0.00636 0.00318 + 94100 935.98726 309.35995 -2763.6937 4321.3892 -16.012954 -368.27167 0.059 -0.009381 -0.006254 0.003127 + 94200 920.27928 321.35685 4355.0455 4321.3892 9.3724178 -356.54681 0.058 -0.009222 -0.006148 0.003074 + 94300 967.97595 312.78817 2348.5812 4321.3892 -20.00037 -376.1627 0.057 -0.009063 -0.006042 0.003021 + 94400 1018.827 296.12119 -3374.9334 4321.3892 -32.84738 -370.03153 0.056 -0.008904 -0.005936 0.002968 + 94500 1021.8044 296.02242 1733.7546 4321.3892 -42.175723 -379.24741 0.055 -0.008745 -0.00583 0.002915 + 94600 1061.8865 291.58691 -3637.6907 4321.3892 -49.67462 -381.69572 0.054 -0.008586 -0.005724 0.002862 + 94700 1117.3251 299.85297 3597.4653 4321.3892 -57.409636 -398.84305 0.053 -0.008427 -0.005618 0.002809 + 94800 1131.5391 283.00102 3677.9322 4321.3892 -51.928185 -374.1728 0.052 -0.008268 -0.005512 0.002756 + 94900 1237.6831 305.71843 -1190.4296 4321.3892 -21.13139 -369.24363 0.051 -0.008109 -0.005406 0.002703 + 95000 1323.5844 308.04416 1255.5563 4321.3892 -7.0314362 -357.79191 0.05 -0.00795 -0.0053 0.00265 + 95100 1298.9324 314.70594 812.32969 4321.3892 -15.803668 -374.1497 0.049 -0.007791 -0.005194 0.002597 + 95200 1292.7408 299.68997 4369.0866 4321.3892 -48.802563 -390.05037 0.048 -0.007632 -0.005088 0.002544 + 95300 1313.8364 307.27814 -2352.9934 4321.3892 -54.373095 -404.26132 0.047 -0.007473 -0.004982 0.002491 + 95400 1201.8365 298.47877 -2718.7005 4321.3892 -45.986629 -385.85528 0.046 -0.007314 -0.004876 0.002438 + 95500 1103.6045 306.69668 -741.22716 4321.3892 -37.949989 -387.17613 0.045 -0.007155 -0.00477 0.002385 + 95600 1035.5871 286.79853 -1438.1728 4321.3892 -27.503416 -354.07213 0.044 -0.006996 -0.004664 0.002332 + 95700 1013.5068 320.48771 -5332.312 4321.3892 1.4199032 -363.50966 0.043 -0.006837 -0.004558 0.002279 + 95800 962.97959 304.6672 4340.0573 4321.3892 -20.784782 -367.70001 0.042 -0.006678 -0.004452 0.002226 + 95900 994.9843 299.96049 1484.318 4321.3892 -52.16709 -393.72294 0.041 -0.006519 -0.004346 0.002173 + 96000 1050.3279 294.67736 1439.7438 4321.3892 -48.622496 -384.1626 0.04 -0.00636 -0.00424 0.00212 + 96100 1088.3112 304.24734 -1088.2219 4321.3892 -36.639733 -383.07688 0.039 -0.006201 -0.004134 0.002067 + 96200 1132.9303 303.40913 326.74855 4321.3892 -18.241844 -363.72455 0.038 -0.006042 -0.004028 0.002014 + 96300 1230.6357 299.38135 -2205.1375 4321.3892 -14.056249 -354.95264 0.037 -0.005883 -0.003922 0.001961 + 96400 1209.7709 301.6218 130.93366 4321.3892 -45.370521 -388.81805 0.036 -0.005724 -0.003816 0.001908 + 96500 1204.9443 292.54592 -682.29661 4321.3892 -62.29541 -395.4085 0.035 -0.005565 -0.00371 0.001855 + 96600 1289.3438 300.5615 -174.9403 4321.3892 -57.725164 -399.96536 0.034 -0.005406 -0.003604 0.001802 + 96700 1338.818 308.2797 -1794.2828 4321.3892 -28.915577 -379.94425 0.033 -0.005247 -0.003498 0.001749 + 96800 1359.4009 305.91475 1486.7387 4321.3892 -8.4642777 -356.80006 0.032 -0.005088 -0.003392 0.001696 + 96900 1407.6407 306.58372 544.53377 4321.3892 -25.698784 -374.79629 0.031 -0.004929 -0.003286 0.001643 + 97000 1385.4966 288.17608 2812.0548 4321.3892 -36.040522 -364.17782 0.03 -0.00477 -0.00318 0.00159 + 97100 1184.017 311.13508 3386.5961 4321.3892 -35.636018 -389.91602 0.029 -0.004611 -0.003074 0.001537 + 97200 1052.5132 302.83751 -450.40793 4321.3892 -48.013358 -392.84518 0.028 -0.004452 -0.002968 0.001484 + 97300 936.51847 296.05186 2250.9701 4321.3892 -65.08671 -402.19191 0.027 -0.004293 -0.002862 0.001431 + 97400 879.09894 281.15562 204.89405 4321.3892 -79.023788 -399.1671 0.026 -0.004134 -0.002756 0.001378 + 97500 868.33473 269.68695 -3949.5957 4321.3892 -90.496345 -397.58063 0.025 -0.003975 -0.00265 0.001325 + 97600 915.76128 283.95639 441.03454 4321.3892 -55.42154 -378.754 0.024 -0.003816 -0.002544 0.001272 + 97700 896.34506 289.78136 -6167.1083 4321.3892 -37.414959 -367.38014 0.023 -0.003657 -0.002438 0.001219 + 97800 923.57325 298.24796 -2426.5007 4321.3892 -29.79808 -369.40392 0.022 -0.003498 -0.002332 0.001166 + 97900 939.86442 304.1769 -769.76822 4321.3892 -28.013008 -374.36994 0.021 -0.003339 -0.002226 0.001113 + 98000 965.49764 315.25564 4166.1952 4321.3892 -55.957081 -414.92904 0.02 -0.00318 -0.00212 0.00106 + 98100 1078.2676 307.26587 -1181.6991 4321.3892 -78.786952 -428.6612 0.019 -0.003021 -0.002014 0.001007 + 98200 1247.6092 289.07166 202.07604 4321.3892 -73.395206 -402.55228 0.018 -0.002862 -0.001908 0.000954 + 98300 1200.7015 285.31381 -2299.6769 4321.3892 -45.2464 -370.12452 0.017 -0.002703 -0.001802 0.000901 + 98400 1085.8992 311.10198 -3232.7903 4321.3892 -33.607942 -387.85026 0.016 -0.002544 -0.001696 0.000848 + 98500 1091.9796 292.79852 -1965.1408 4321.3892 -38.555567 -371.95629 0.015 -0.002385 -0.00159 0.000795 + 98600 1144.6557 290.76805 -4137.567 4321.3892 -50.778851 -381.86754 0.014 -0.002226 -0.001484 0.000742 + 98700 1170.8695 283.83023 2206.1755 4321.3892 -58.562343 -381.75115 0.013 -0.002067 -0.001378 0.000689 + 98800 1193.8331 287.40594 1967.1514 4321.3892 -74.339987 -401.60034 0.012 -0.001908 -0.001272 0.000636 + 98900 1230.3623 289.38887 -1622.2824 4321.3892 -78.82881 -408.34707 0.011 -0.001749 -0.001166 0.000583 + 99000 1266.8669 310.73931 4085.1571 4321.3892 -53.129655 -406.95901 0.01 -0.00159 -0.00106 0.00053 + 99100 1251.781 306.15188 1860.7013 4321.3892 -29.112509 -377.71829 0.009 -0.001431 -0.000954 0.000477 + 99200 1152.1594 314.46538 -138.58309 4321.3892 -26.023578 -384.09569 0.008 -0.001272 -0.000848 0.000424 + 99300 1195.7914 294.0181 2065.5118 4321.3892 -49.077056 -383.86648 0.007 -0.001113 -0.000742 0.000371 + 99400 1266.2656 287.47157 -2921.4005 4321.3892 -65.534324 -392.86941 0.006 -0.000954 -0.000636 0.000318 + 99500 1269.4126 292.64019 -2312.8277 4321.3892 -58.326345 -391.54679 0.005 -0.000795 -0.00053 0.000265 + 99600 1296.8191 302.22068 2864.3077 4321.3892 -44.992409 -389.12186 0.004 -0.000636 -0.000424 0.000212 + 99700 1410.231 300.25576 552.56231 4321.3892 -32.773166 -374.66523 0.003 -0.000477 -0.000318 0.000159 + 99800 1435.524 336.9684 -1254.1072 4321.3892 -4.899367 -388.59499 0.002 -0.000318 -0.000212 0.000106 + 99900 1433.3697 319.25818 3463.0802 4321.3892 8.0883629 -355.44117 0.001 -0.000159 -0.000106 5.3e-05 + 100000 1318.7622 291.43698 -2961.7602 4321.3892 -27.295831 -359.14621 0 -0 -0 0 +Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms + +Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s +94.1% CPU use with 16 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.43 | 19.194 | 29.637 | 81.5 | 24.52 +Bond | 3.2625 | 3.4917 | 4.0461 | 11.0 | 4.46 +Kspace | 29.911 | 40.821 | 44.717 | 57.6 | 52.14 +Neigh | 0.96168 | 0.96819 | 0.97633 | 0.5 | 1.24 +Comm | 10.348 | 10.581 | 10.846 | 4.3 | 13.52 +Output | 0.030217 | 0.031298 | 0.040418 | 1.3 | 0.04 +Modify | 1.8451 | 1.9233 | 1.9863 | 3.6 | 2.46 +Other | | 1.273 | | | 1.63 + +Nlocal: 23.9375 ave 37 max 16 min +Histogram: 3 3 2 2 1 2 0 1 1 1 +Nghost: 2317.44 ave 2369 max 2273 min +Histogram: 3 3 1 1 0 1 2 1 2 2 +Neighs: 5966.62 ave 8863 max 4086 min +Histogram: 4 2 2 0 2 1 2 1 0 2 + +Total # of neighbors = 95466 +Ave neighs/atom = 249.258 +Ave special neighs/atom = 4.72063 +Neighbor list builds = 3058 +Dangerous builds = 0 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.288285 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00277417 + estimated relative force accuracy = 8.35432e-06 + using double precision FFTs + 3d grid and FFT values/proc = 1296 90 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5 + ghost atom cutoff = 11.5 + binsize = 5.75, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/class2/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 0:01:18 diff --git a/examples/USER/fep/README b/examples/USER/fep/README index 187c26be80..64c46f2b03 100644 --- a/examples/USER/fep/README +++ b/examples/USER/fep/README @@ -9,3 +9,6 @@ compute fep examples * `CC-CO` -- free energy difference of transforming ethane into methanol, in water (more complex). FEP, TI and BAR methods. + +* 'C7inEthanol' -- insertion / deletion of a hexane molecule in ethanol. + The hexane is described by the lj/class2/coul/long/soft potential. diff --git a/examples/USER/misc/entropy/log.entropy b/examples/USER/misc/entropy/log.entropy index c380c62a73..333214ada8 100644 --- a/examples/USER/misc/entropy/log.entropy +++ b/examples/USER/misc/entropy/log.entropy @@ -1,4 +1,4 @@ -LAMMPS (30 Mar 2018) +LAMMPS (4 Jan 2019) units metal atom_style full @@ -45,10 +45,10 @@ fix 1 all nph x 1. 1. 10. fix 2 all temp/csvr 350. 350. 0.1 64582 run 1000 -WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138) -WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138) -WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138) -WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138) +WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139) +WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139) +WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139) +WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:139) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -56,27 +56,27 @@ Neighbor list info ... ghost atom cutoff = 13.2 binsize = 6.6, bins = 21 6 6 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair eam/fs, perpetual + (1) pair eam/fs, perpetual, half/full from (2) attributes: half, newton on - pair build: half/bin/newton/tri - stencil: half/bin/3d/newton/tri - bin: standard + pair build: halffull/newton + stencil: none + bin: none (2) compute entropy/atom, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (3) compute entropy/atom, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (4) compute entropy/atom, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard - (3) compute entropy/atom, perpetual, copy from (2) - attributes: full, newton on, ghost - pair build: copy - stencil: none - bin: none - (4) compute entropy/atom, perpetual, copy from (2) - attributes: full, newton on, ghost - pair build: copy - stencil: none - bin: none - (5) compute entropy/atom, perpetual, copy from (2) + (5) compute entropy/atom, perpetual, copy from (4) attributes: full, newton on, ghost pair build: copy stencil: none @@ -85,34 +85,34 @@ Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.002 -Per MPI rank memory allocation (min/avg/max) = 25.68 | 25.69 | 25.69 Mbytes +Per MPI rank memory allocation (min/avg/max) = 19.6 | 19.6 | 19.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75 - 500 359.33758 -4285.247 0 -4095.0423 471.98587 165847.18 - 1000 348.99659 -4276.2274 0 -4091.4964 149.27188 166966.18 -Loop time of 5.3437 on 4 procs for 1000 steps with 4096 atoms + 500 359.33769 -4285.2472 0 -4095.0424 472.02043 165847.09 + 1000 348.99683 -4276.2282 0 -4091.4971 149.38771 166965.86 +Loop time of 4.4394 on 4 procs for 1000 steps with 4096 atoms -Performance: 32.337 ns/day, 0.742 hours/ns, 187.136 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 38.924 ns/day, 0.617 hours/ns, 225.256 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.2832 | 4.3257 | 4.3839 | 1.8 | 80.95 -Bond | 0.00018309 | 0.00019825 | 0.00021418 | 0.0 | 0.00 -Neigh | 0.42195 | 0.42512 | 0.42739 | 0.3 | 7.96 -Comm | 0.051679 | 0.1101 | 0.14916 | 10.8 | 2.06 -Output | 0.40909 | 0.4091 | 0.40911 | 0.0 | 7.66 -Modify | 0.060869 | 0.061921 | 0.06327 | 0.4 | 1.16 -Other | | 0.01161 | | | 0.22 +Pair | 3.5298 | 3.5931 | 3.6669 | 2.6 | 80.94 +Bond | 8.2099e-05 | 0.00011444 | 0.00014673 | 0.0 | 0.00 +Neigh | 0.43384 | 0.4445 | 0.45558 | 1.4 | 10.01 +Comm | 0.048904 | 0.11122 | 0.16728 | 12.7 | 2.51 +Output | 0.22595 | 0.22595 | 0.22596 | 0.0 | 5.09 +Modify | 0.053103 | 0.053795 | 0.054549 | 0.3 | 1.21 +Other | | 0.01068 | | | 0.24 Nlocal: 1024 ave 1040 max 1001 min Histogram: 1 0 0 0 0 0 2 0 0 1 Nghost: 4614.25 ave 4700 max 4540 min Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 121747 ave 126398 max 116931 min +Neighs: 121747 ave 126398 max 116930 min Histogram: 1 0 0 1 0 0 1 0 0 1 -FullNghs: 243494 ave 252523 max 233842 min +FullNghs: 243494 ave 252523 max 233841 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 973974 @@ -121,4 +121,4 @@ Ave special neighs/atom = 0 Neighbor list builds = 13 Dangerous builds = 0 -Total wall time: 0:00:05 +Total wall time: 0:00:04 diff --git a/examples/USER/misc/lebedeva/2particles.dat b/examples/USER/misc/lebedeva/2particles.dat new file mode 100644 index 0000000000..43eabd7d24 --- /dev/null +++ b/examples/USER/misc/lebedeva/2particles.dat @@ -0,0 +1,14 @@ +Ideal graphene structure in YZ plane created with create_graphen.pl + +2 atoms + +2 atom types + + 0.0 20 xlo xhi + 0.0 20 ylo yhi + 0.0 5 zlo zhi + +Atoms + + 1 1 10 10 0.0 + 2 2 0 0 3.35 diff --git a/examples/USER/misc/lebedeva/2particles.in b/examples/USER/misc/lebedeva/2particles.in new file mode 100644 index 0000000000..81cca2e473 --- /dev/null +++ b/examples/USER/misc/lebedeva/2particles.in @@ -0,0 +1,63 @@ +# After running LAMMPS with this input script a number of dump files is created. +# To extract the data from there I used grep script: +# grep '^2 ' *cfg > LammpsResult.dat +# After that after removing some text from LammpsResult.dat, +# the data can be viewed by lebedeva00.plot +# +# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland +# Email: softquake@gmail.com + + +# ---------- Start simulation --------------------- +clear +units metal +dimension 3 +boundary f f f +atom_style atomic + +# ========================== Create Atomistic Structure =========================== + +region whole block 0 20 0 20 0 10 +create_box 2 whole + +read_data 2particles.dat add append + +region graphite block INF INF INF INF 0 10 units box +group graphite type 1 2 +group graphene1 type 1 +group graphene2 type 2 + +pair_style hybrid/overlay lebedeva/z 20 +pair_coeff * * none +pair_coeff 1 2 lebedeva/z CC.Lebedeva C C + +mass 1 12.01 # Carbon +mass 2 12.01 # Carbon + +neighbor 0.3 bin +neigh_modify delay 1 check yes + +compute peratom all pe/atom + +dump 1 all custom 1 dump_lebedeva_*.cfg id x y z c_peratom fx fy fz +dump_modify 1 pad 3 + +thermo 10 +thermo_style custom step pe press temp +thermo_modify lost ignore + +label STEP_LOOP + +variable MYSTEP loop 0 400 pad # in degrees +variable DELTA_STEP equal 0.05 + +displace_atoms graphene2 move ${DELTA_STEP} ${DELTA_STEP} 0 + +run 1 + +next MYSTEP +jump SELF STEP_LOOP + +print "all done" + + diff --git a/examples/USER/misc/lebedeva/CC.Lebedeva b/examples/USER/misc/lebedeva/CC.Lebedeva new file mode 100644 index 0000000000..930f7b4328 --- /dev/null +++ b/examples/USER/misc/lebedeva/CC.Lebedeva @@ -0,0 +1,14 @@ +# Lebedeva Potential. Original values from Lebedeva. May be played with ;) +# +# Cite as: Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov, Yurii E. Lozovik, Boris V. Potapkin, +# Modeling of graphene-based NEMS +# Physica E 44 (6), 949 (2012) +# https://doi.org/10.1016/j.physe.2011.07.018 +# +# Parameters must be in this order as here, otherwise their values may be changed. +# The last one, S, is convenient for scaling the potential amplitude. S is a multiplication factor for A, B, C +# A B C z0 alpha D1 D2 lambda1 lambda2 S +# These are values according to Levedeva et al +#C C 10.510 11.6523.34 35.883 3.34 4.16 -0.86232 0.10049 0.48703 0.46445 1.0 +# These are values by Z. Koziol et al.: https://arxiv.org/abs/1803.05162 +C C 14.558 21.204 1.8 3.198 4.16 -0.862 0.10049 0.6 0.4 1.0 diff --git a/examples/USER/misc/lebedeva/LammpsResult.dat b/examples/USER/misc/lebedeva/LammpsResult.dat new file mode 100644 index 0000000000..ff9dfe1949 --- /dev/null +++ b/examples/USER/misc/lebedeva/LammpsResult.dat @@ -0,0 +1,400 @@ +dump_lebedeva_000.cfg:2 0.05 0.05 3.35 -7.28468e-07 4.85145e-07 4.85145e-07 -1.6334e-07 +dump_lebedeva_001.cfg:2 0.05 0.05 3.35 -7.28468e-07 4.85145e-07 4.85145e-07 -1.6334e-07 +dump_lebedeva_002.cfg:2 0.1 0.1 3.35 -7.5313e-07 5.01468e-07 5.01468e-07 -1.69689e-07 +dump_lebedeva_003.cfg:2 0.15 0.15 3.35 -7.78625e-07 5.18417e-07 5.18417e-07 -1.76314e-07 +dump_lebedeva_004.cfg:2 0.2 0.2 3.35 -8.04983e-07 5.36017e-07 5.36017e-07 -1.8323e-07 +dump_lebedeva_005.cfg:2 0.25 0.25 3.35 -8.32238e-07 5.54298e-07 5.54298e-07 -1.90451e-07 +dump_lebedeva_006.cfg:2 0.3 0.3 3.35 -8.60425e-07 5.73288e-07 5.73288e-07 -1.97991e-07 +dump_lebedeva_007.cfg:2 0.35 0.35 3.35 -8.89579e-07 5.93019e-07 5.93019e-07 -2.05867e-07 +dump_lebedeva_008.cfg:2 0.4 0.4 3.35 -9.19739e-07 6.13522e-07 6.13522e-07 -2.14094e-07 +dump_lebedeva_009.cfg:2 0.45 0.45 3.35 -9.50945e-07 6.34832e-07 6.34832e-07 -2.2269e-07 +dump_lebedeva_010.cfg:2 0.5 0.5 3.35 -9.83237e-07 6.56984e-07 6.56984e-07 -2.31673e-07 +dump_lebedeva_011.cfg:2 0.55 0.55 3.35 -1.01666e-06 6.80016e-07 6.80016e-07 -2.41064e-07 +dump_lebedeva_012.cfg:2 0.6 0.6 3.35 -1.05125e-06 7.03966e-07 7.03966e-07 -2.50881e-07 +dump_lebedeva_013.cfg:2 0.65 0.65 3.35 -1.08707e-06 7.28875e-07 7.28875e-07 -2.61148e-07 +dump_lebedeva_014.cfg:2 0.7 0.7 3.35 -1.12416e-06 7.54787e-07 7.54787e-07 -2.71886e-07 +dump_lebedeva_015.cfg:2 0.75 0.75 3.35 -1.16257e-06 7.81747e-07 7.81747e-07 -2.83119e-07 +dump_lebedeva_016.cfg:2 0.8 0.8 3.35 -1.20235e-06 8.09802e-07 8.09802e-07 -2.94873e-07 +dump_lebedeva_017.cfg:2 0.85 0.85 3.35 -1.24357e-06 8.39001e-07 8.39001e-07 -3.07175e-07 +dump_lebedeva_018.cfg:2 0.9 0.9 3.35 -1.28627e-06 8.69398e-07 8.69398e-07 -3.20053e-07 +dump_lebedeva_019.cfg:2 0.95 0.95 3.35 -1.33053e-06 9.01046e-07 9.01046e-07 -3.33537e-07 +dump_lebedeva_020.cfg:2 1 1 3.35 -1.3764e-06 9.34005e-07 9.34005e-07 -3.47657e-07 +dump_lebedeva_021.cfg:2 1.05 1.05 3.35 -1.42395e-06 9.68333e-07 9.68333e-07 -3.62449e-07 +dump_lebedeva_022.cfg:2 1.1 1.1 3.35 -1.47325e-06 1.0041e-06 1.0041e-06 -3.77946e-07 +dump_lebedeva_023.cfg:2 1.15 1.15 3.35 -1.52438e-06 1.04136e-06 1.04136e-06 -3.94187e-07 +dump_lebedeva_024.cfg:2 1.2 1.2 3.35 -1.57742e-06 1.08019e-06 1.08019e-06 -4.1121e-07 +dump_lebedeva_025.cfg:2 1.25 1.25 3.35 -1.63243e-06 1.12067e-06 1.12067e-06 -4.29058e-07 +dump_lebedeva_026.cfg:2 1.3 1.3 3.35 -1.68951e-06 1.16288e-06 1.16288e-06 -4.47775e-07 +dump_lebedeva_027.cfg:2 1.35 1.35 3.35 -1.74875e-06 1.20689e-06 1.20689e-06 -4.67407e-07 +dump_lebedeva_028.cfg:2 1.4 1.4 3.35 -1.81023e-06 1.25279e-06 1.25279e-06 -4.88004e-07 +dump_lebedeva_029.cfg:2 1.45 1.45 3.35 -1.87406e-06 1.30067e-06 1.30067e-06 -5.0962e-07 +dump_lebedeva_030.cfg:2 1.5 1.5 3.35 -1.94033e-06 1.35063e-06 1.35063e-06 -5.32308e-07 +dump_lebedeva_031.cfg:2 1.55 1.55 3.35 -2.00916e-06 1.40277e-06 1.40277e-06 -5.56129e-07 +dump_lebedeva_032.cfg:2 1.6 1.6 3.35 -2.08065e-06 1.4572e-06 1.4572e-06 -5.81145e-07 +dump_lebedeva_033.cfg:2 1.65 1.65 3.35 -2.15492e-06 1.51402e-06 1.51402e-06 -6.07422e-07 +dump_lebedeva_034.cfg:2 1.7 1.7 3.35 -2.23209e-06 1.57336e-06 1.57336e-06 -6.3503e-07 +dump_lebedeva_035.cfg:2 1.75 1.75 3.35 -2.3123e-06 1.63533e-06 1.63533e-06 -6.64045e-07 +dump_lebedeva_036.cfg:2 1.8 1.8 3.35 -2.39567e-06 1.70008e-06 1.70008e-06 -6.94545e-07 +dump_lebedeva_037.cfg:2 1.85 1.85 3.35 -2.48236e-06 1.76774e-06 1.76774e-06 -7.26615e-07 +dump_lebedeva_038.cfg:2 1.9 1.9 3.35 -2.5725e-06 1.83844e-06 1.83844e-06 -7.60344e-07 +dump_lebedeva_039.cfg:2 1.95 1.95 3.35 -2.66625e-06 1.91236e-06 1.91236e-06 -7.95827e-07 +dump_lebedeva_040.cfg:2 2 2 3.35 -2.76379e-06 1.98965e-06 1.98965e-06 -8.33165e-07 +dump_lebedeva_041.cfg:2 2.05 2.05 3.35 -2.86528e-06 2.07047e-06 2.07047e-06 -8.72464e-07 +dump_lebedeva_042.cfg:2 2.1 2.1 3.35 -2.9709e-06 2.15503e-06 2.15503e-06 -9.1384e-07 +dump_lebedeva_043.cfg:2 2.15 2.15 3.35 -3.08085e-06 2.24349e-06 2.24349e-06 -9.57413e-07 +dump_lebedeva_044.cfg:2 2.2 2.2 3.35 -3.19532e-06 2.33607e-06 2.33607e-06 -1.00331e-06 +dump_lebedeva_045.cfg:2 2.25 2.25 3.35 -3.31452e-06 2.43298e-06 2.43298e-06 -1.05167e-06 +dump_lebedeva_046.cfg:2 2.3 2.3 3.35 -3.43869e-06 2.53444e-06 2.53444e-06 -1.10265e-06 +dump_lebedeva_047.cfg:2 2.35 2.35 3.35 -3.56805e-06 2.6407e-06 2.6407e-06 -1.15638e-06 +dump_lebedeva_048.cfg:2 2.4 2.4 3.35 -3.70284e-06 2.752e-06 2.752e-06 -1.21305e-06 +dump_lebedeva_049.cfg:2 2.45 2.45 3.35 -3.84334e-06 2.86861e-06 2.86861e-06 -1.27283e-06 +dump_lebedeva_050.cfg:2 2.5 2.5 3.35 -3.9898e-06 2.99082e-06 2.99082e-06 -1.3359e-06 +dump_lebedeva_051.cfg:2 2.55 2.55 3.35 -4.14252e-06 3.11892e-06 3.11892e-06 -1.40247e-06 +dump_lebedeva_052.cfg:2 2.6 2.6 3.35 -4.30179e-06 3.25323e-06 3.25323e-06 -1.47275e-06 +dump_lebedeva_053.cfg:2 2.65 2.65 3.35 -4.46795e-06 3.39408e-06 3.39408e-06 -1.54696e-06 +dump_lebedeva_054.cfg:2 2.7 2.7 3.35 -4.64132e-06 3.54184e-06 3.54184e-06 -1.62536e-06 +dump_lebedeva_055.cfg:2 2.75 2.75 3.35 -4.82225e-06 3.69686e-06 3.69686e-06 -1.70821e-06 +dump_lebedeva_056.cfg:2 2.8 2.8 3.35 -5.01113e-06 3.85956e-06 3.85956e-06 -1.79577e-06 +dump_lebedeva_057.cfg:2 2.85 2.85 3.35 -5.20835e-06 4.03036e-06 4.03036e-06 -1.88835e-06 +dump_lebedeva_058.cfg:2 2.9 2.9 3.35 -5.41431e-06 4.2097e-06 4.2097e-06 -1.98627e-06 +dump_lebedeva_059.cfg:2 2.95 2.95 3.35 -5.62947e-06 4.39805e-06 4.39805e-06 -2.08985e-06 +dump_lebedeva_060.cfg:2 3 3 3.35 -5.85427e-06 4.59593e-06 4.59593e-06 -2.19948e-06 +dump_lebedeva_061.cfg:2 3.05 3.05 3.35 -6.08923e-06 4.80386e-06 4.80386e-06 -2.31553e-06 +dump_lebedeva_062.cfg:2 3.1 3.1 3.35 -6.33484e-06 5.02241e-06 5.02241e-06 -2.43842e-06 +dump_lebedeva_063.cfg:2 3.15 3.15 3.35 -6.59165e-06 5.25219e-06 5.25219e-06 -2.56859e-06 +dump_lebedeva_064.cfg:2 3.2 3.2 3.35 -6.86025e-06 5.49384e-06 5.49384e-06 -2.70652e-06 +dump_lebedeva_065.cfg:2 3.25 3.25 3.35 -7.14125e-06 5.74802e-06 5.74802e-06 -2.85272e-06 +dump_lebedeva_066.cfg:2 3.3 3.3 3.35 -7.43528e-06 6.01548e-06 6.01548e-06 -3.00774e-06 +dump_lebedeva_067.cfg:2 3.35 3.35 3.35 -7.74303e-06 6.29696e-06 6.29696e-06 -3.17215e-06 +dump_lebedeva_068.cfg:2 3.4 3.4 3.35 -8.06522e-06 6.5933e-06 6.5933e-06 -3.3466e-06 +dump_lebedeva_069.cfg:2 3.45 3.45 3.35 -8.40262e-06 6.90535e-06 6.90535e-06 -3.53174e-06 +dump_lebedeva_070.cfg:2 3.5 3.5 3.35 -8.75603e-06 7.23404e-06 7.23404e-06 -3.72831e-06 +dump_lebedeva_071.cfg:2 3.55 3.55 3.35 -9.12632e-06 7.58035e-06 7.58035e-06 -3.93708e-06 +dump_lebedeva_072.cfg:2 3.6 3.6 3.35 -9.51438e-06 7.94533e-06 7.94533e-06 -4.15889e-06 +dump_lebedeva_073.cfg:2 3.65 3.65 3.35 -9.92118e-06 8.33009e-06 8.33009e-06 -4.39462e-06 +dump_lebedeva_074.cfg:2 3.7 3.7 3.35 -1.03477e-05 8.73582e-06 8.73582e-06 -4.64524e-06 +dump_lebedeva_075.cfg:2 3.75 3.75 3.35 -1.07951e-05 9.16377e-06 9.16377e-06 -4.91178e-06 +dump_lebedeva_076.cfg:2 3.8 3.8 3.35 -1.12645e-05 9.61529e-06 9.61529e-06 -5.19536e-06 +dump_lebedeva_077.cfg:2 3.85 3.85 3.35 -1.17571e-05 1.00918e-05 1.00918e-05 -5.49717e-06 +dump_lebedeva_078.cfg:2 3.9 3.9 3.35 -1.22741e-05 1.05949e-05 1.05949e-05 -5.8185e-06 +dump_lebedeva_079.cfg:2 3.95 3.95 3.35 -1.2817e-05 1.11261e-05 1.11261e-05 -6.16074e-06 +dump_lebedeva_080.cfg:2 4 4 3.35 -1.33872e-05 1.16872e-05 1.16872e-05 -6.52537e-06 +dump_lebedeva_081.cfg:2 4.05 4.05 3.35 -1.39863e-05 1.22801e-05 1.22801e-05 -6.91402e-06 +dump_lebedeva_082.cfg:2 4.1 4.1 3.35 -1.46158e-05 1.29067e-05 1.29067e-05 -7.32841e-06 +dump_lebedeva_083.cfg:2 4.15 4.15 3.35 -1.52776e-05 1.35692e-05 1.35692e-05 -7.77041e-06 +dump_lebedeva_084.cfg:2 4.2 4.2 3.35 -1.59734e-05 1.42698e-05 1.42698e-05 -8.24204e-06 +dump_lebedeva_085.cfg:2 4.25 4.25 3.35 -1.67052e-05 1.50109e-05 1.50109e-05 -8.74547e-06 +dump_lebedeva_086.cfg:2 4.3 4.3 3.35 -1.74752e-05 1.57951e-05 1.57951e-05 -9.28307e-06 +dump_lebedeva_087.cfg:2 4.35 4.35 3.35 -1.82855e-05 1.66251e-05 1.66251e-05 -9.85736e-06 +dump_lebedeva_088.cfg:2 4.4 4.4 3.35 -1.91385e-05 1.75039e-05 1.75039e-05 -1.04711e-05 +dump_lebedeva_089.cfg:2 4.45 4.45 3.35 -2.00367e-05 1.84346e-05 1.84346e-05 -1.11272e-05 +dump_lebedeva_090.cfg:2 4.5 4.5 3.35 -2.09829e-05 1.94207e-05 1.94207e-05 -1.1829e-05 +dump_lebedeva_091.cfg:2 4.55 4.55 3.35 -2.19798e-05 2.04656e-05 2.04656e-05 -1.25798e-05 +dump_lebedeva_092.cfg:2 4.6 4.6 3.35 -2.30305e-05 2.15733e-05 2.15733e-05 -1.33834e-05 +dump_lebedeva_093.cfg:2 4.65 4.65 3.35 -2.41382e-05 2.27478e-05 2.27478e-05 -1.42439e-05 +dump_lebedeva_094.cfg:2 4.7 4.7 3.35 -2.53065e-05 2.39936e-05 2.39936e-05 -1.51657e-05 +dump_lebedeva_095.cfg:2 4.75 4.75 3.35 -2.65389e-05 2.53153e-05 2.53153e-05 -1.61536e-05 +dump_lebedeva_096.cfg:2 4.8 4.8 3.35 -2.78393e-05 2.67182e-05 2.67182e-05 -1.72127e-05 +dump_lebedeva_097.cfg:2 4.85 4.85 3.35 -2.92121e-05 2.82074e-05 2.82074e-05 -1.83485e-05 +dump_lebedeva_098.cfg:2 4.9 4.9 3.35 -3.06616e-05 2.9789e-05 2.9789e-05 -1.95673e-05 +dump_lebedeva_099.cfg:2 4.95 4.95 3.35 -3.21926e-05 3.1469e-05 3.1469e-05 -2.08755e-05 +dump_lebedeva_100.cfg:2 5 5 3.35 -3.38103e-05 3.32542e-05 3.32542e-05 -2.22803e-05 +dump_lebedeva_101.cfg:2 5.05 5.05 3.35 -3.55199e-05 3.51516e-05 3.51516e-05 -2.37895e-05 +dump_lebedeva_102.cfg:2 5.1 5.1 3.35 -3.73274e-05 3.7169e-05 3.7169e-05 -2.54115e-05 +dump_lebedeva_103.cfg:2 5.15 5.15 3.35 -3.9239e-05 3.93146e-05 3.93146e-05 -2.71554e-05 +dump_lebedeva_104.cfg:2 5.2 5.2 3.35 -4.12612e-05 4.15971e-05 4.15971e-05 -2.90313e-05 +dump_lebedeva_105.cfg:2 5.25 5.25 3.35 -4.34011e-05 4.4026e-05 4.4026e-05 -3.10499e-05 +dump_lebedeva_106.cfg:2 5.3 5.3 3.35 -4.56664e-05 4.66115e-05 4.66115e-05 -3.32231e-05 +dump_lebedeva_107.cfg:2 5.35 5.35 3.35 -4.80651e-05 4.93643e-05 4.93643e-05 -3.55636e-05 +dump_lebedeva_108.cfg:2 5.4 5.4 3.35 -5.06058e-05 5.22962e-05 5.22962e-05 -3.80853e-05 +dump_lebedeva_109.cfg:2 5.45 5.45 3.35 -5.32979e-05 5.54196e-05 5.54196e-05 -4.08035e-05 +dump_lebedeva_110.cfg:2 5.5 5.5 3.35 -5.61512e-05 5.8748e-05 5.8748e-05 -4.37346e-05 +dump_lebedeva_111.cfg:2 5.55 5.55 3.35 -5.91763e-05 6.22957e-05 6.22957e-05 -4.68968e-05 +dump_lebedeva_112.cfg:2 5.6 5.6 3.35 -6.23847e-05 6.60782e-05 6.60782e-05 -5.03095e-05 +dump_lebedeva_113.cfg:2 5.65 5.65 3.35 -6.57883e-05 7.01119e-05 7.01119e-05 -5.39942e-05 +dump_lebedeva_114.cfg:2 5.7 5.7 3.35 -6.94003e-05 7.44146e-05 7.44146e-05 -5.79742e-05 +dump_lebedeva_115.cfg:2 5.75 5.75 3.35 -7.32346e-05 7.90054e-05 7.90054e-05 -6.22749e-05 +dump_lebedeva_116.cfg:2 5.8 5.8 3.35 -7.7306e-05 8.39045e-05 8.39045e-05 -6.69239e-05 +dump_lebedeva_117.cfg:2 5.85 5.85 3.35 -8.16306e-05 8.91338e-05 8.91338e-05 -7.19515e-05 +dump_lebedeva_118.cfg:2 5.9 5.9 3.35 -8.62253e-05 9.47167e-05 9.47167e-05 -7.73906e-05 +dump_lebedeva_119.cfg:2 5.95 5.95 3.35 -9.11085e-05 0.000100678 0.000100678 -8.32771e-05 +dump_lebedeva_120.cfg:2 6 6 3.35 -9.62998e-05 0.000107044 0.000107044 -8.96501e-05 +dump_lebedeva_121.cfg:2 6.05 6.05 3.35 -0.00010182 0.000113845 0.000113845 -9.65522e-05 +dump_lebedeva_122.cfg:2 6.1 6.1 3.35 -0.000107692 0.000121109 0.000121109 -0.00010403 +dump_lebedeva_123.cfg:2 6.15 6.15 3.35 -0.000113939 0.000128869 0.000128869 -0.000112134 +dump_lebedeva_124.cfg:2 6.2 6.2 3.35 -0.000120588 0.000137161 0.000137161 -0.00012092 +dump_lebedeva_125.cfg:2 6.25 6.25 3.35 -0.000127665 0.00014602 0.00014602 -0.000130447 +dump_lebedeva_126.cfg:2 6.3 6.3 3.35 -0.0001352 0.000155486 0.000155486 -0.000140781 +dump_lebedeva_127.cfg:2 6.35 6.35 3.35 -0.000143224 0.000165599 0.000165599 -0.000151993 +dump_lebedeva_128.cfg:2 6.4 6.4 3.35 -0.000151771 0.000176402 0.000176402 -0.000164159 +dump_lebedeva_129.cfg:2 6.45 6.45 3.35 -0.000160877 0.000187942 0.000187942 -0.000177363 +dump_lebedeva_130.cfg:2 6.5 6.5 3.35 -0.000170579 0.000200265 0.000200265 -0.000191696 +dump_lebedeva_131.cfg:2 6.55 6.55 3.35 -0.000180917 0.000213422 0.000213422 -0.000207254 +dump_lebedeva_132.cfg:2 6.6 6.6 3.35 -0.000191936 0.000227463 0.000227463 -0.000224142 +dump_lebedeva_133.cfg:2 6.65 6.65 3.35 -0.000203679 0.000242442 0.000242442 -0.000242475 +dump_lebedeva_134.cfg:2 6.7 6.7 3.35 -0.000216196 0.000258414 0.000258414 -0.000262372 +dump_lebedeva_135.cfg:2 6.75 6.75 3.35 -0.000229538 0.000275433 0.000275433 -0.000283962 +dump_lebedeva_136.cfg:2 6.8 6.8 3.35 -0.000243758 0.000293556 0.000293556 -0.000307385 +dump_lebedeva_137.cfg:2 6.85 6.85 3.35 -0.000258913 0.000312838 0.000312838 -0.000332786 +dump_lebedeva_138.cfg:2 6.9 6.9 3.35 -0.000275062 0.000333333 0.000333333 -0.000360319 +dump_lebedeva_139.cfg:2 6.95 6.95 3.35 -0.000292267 0.000355095 0.000355095 -0.000390146 +dump_lebedeva_140.cfg:2 7 7 3.35 -0.000310593 0.000378175 0.000378175 -0.000422436 +dump_lebedeva_141.cfg:2 7.05 7.05 3.35 -0.000330108 0.000402619 0.000402619 -0.000457365 +dump_lebedeva_142.cfg:2 7.1 7.1 3.35 -0.000350879 0.000428469 0.000428469 -0.000495113 +dump_lebedeva_143.cfg:2 7.15 7.15 3.35 -0.000372979 0.000455762 0.000455762 -0.000535863 +dump_lebedeva_144.cfg:2 7.2 7.2 3.35 -0.00039648 0.000484526 0.000484526 -0.000579799 +dump_lebedeva_145.cfg:2 7.25 7.25 3.35 -0.000421456 0.000514779 0.000514779 -0.000627106 +dump_lebedeva_146.cfg:2 7.3 7.3 3.35 -0.000447982 0.000546532 0.000546532 -0.000677963 +dump_lebedeva_147.cfg:2 7.35 7.35 3.35 -0.000476134 0.000579777 0.000579777 -0.00073254 +dump_lebedeva_148.cfg:2 7.4 7.4 3.35 -0.000505985 0.000614495 0.000614495 -0.000790995 +dump_lebedeva_149.cfg:2 7.45 7.45 3.35 -0.000537607 0.000650647 0.000650647 -0.000853465 +dump_lebedeva_150.cfg:2 7.5 7.5 3.35 -0.000571072 0.00068817 0.00068817 -0.000920065 +dump_lebedeva_151.cfg:2 7.55 7.55 3.35 -0.000606446 0.000726976 0.000726976 -0.000990869 +dump_lebedeva_152.cfg:2 7.6 7.6 3.35 -0.000643789 0.000766944 0.000766944 -0.00106591 +dump_lebedeva_153.cfg:2 7.65 7.65 3.35 -0.000683157 0.000807914 0.000807914 -0.00114516 +dump_lebedeva_154.cfg:2 7.7 7.7 3.35 -0.000724594 0.000849679 0.000849679 -0.00122852 +dump_lebedeva_155.cfg:2 7.75 7.75 3.35 -0.000768134 0.000891973 0.000891973 -0.00131579 +dump_lebedeva_156.cfg:2 7.8 7.8 3.35 -0.000813794 0.000934461 0.000934461 -0.00140665 +dump_lebedeva_157.cfg:2 7.85 7.85 3.35 -0.000861576 0.000976723 0.000976723 -0.00150065 +dump_lebedeva_158.cfg:2 7.9 7.9 3.35 -0.000911454 0.00101824 0.00101824 -0.00159712 +dump_lebedeva_159.cfg:2 7.95 7.95 3.35 -0.000963377 0.00105837 0.00105837 -0.00169522 +dump_lebedeva_160.cfg:2 8 8 3.35 -0.00101726 0.00109635 0.00109635 -0.0017938 +dump_lebedeva_161.cfg:2 8.05 8.05 3.35 -0.00107296 0.00113122 0.00113122 -0.00189141 +dump_lebedeva_162.cfg:2 8.1 8.1 3.35 -0.00113031 0.00116189 0.00116189 -0.0019862 +dump_lebedeva_163.cfg:2 8.15 8.15 3.35 -0.00118906 0.00118703 0.00118703 -0.0020759 +dump_lebedeva_164.cfg:2 8.2 8.2 3.35 -0.00124889 0.00120514 0.00120514 -0.00215768 +dump_lebedeva_165.cfg:2 8.25 8.25 3.35 -0.00130942 0.00121448 0.00121448 -0.00222816 +dump_lebedeva_166.cfg:2 8.3 8.3 3.35 -0.00137016 0.0012131 0.0012131 -0.00228327 +dump_lebedeva_167.cfg:2 8.35 8.35 3.35 -0.00143052 0.00119887 0.00119887 -0.00231823 +dump_lebedeva_168.cfg:2 8.4 8.4 3.35 -0.0014898 0.00116948 0.00116948 -0.00232745 +dump_lebedeva_169.cfg:2 8.45 8.45 3.35 -0.00154717 0.0011225 0.0011225 -0.00230454 +dump_lebedeva_170.cfg:2 8.5 8.5 3.35 -0.00160171 0.00105547 0.00105547 -0.00224225 +dump_lebedeva_171.cfg:2 8.55 8.55 3.35 -0.00165235 0.000965967 0.000965967 -0.00213251 +dump_lebedeva_172.cfg:2 8.6 8.6 3.35 -0.0016979 0.000851713 0.000851713 -0.00196648 +dump_lebedeva_173.cfg:2 8.65 8.65 3.35 -0.00173707 0.000710734 0.000710734 -0.00173463 +dump_lebedeva_174.cfg:2 8.7 8.7 3.35 -0.0017685 0.000541499 0.000541499 -0.00142693 +dump_lebedeva_175.cfg:2 8.75 8.75 3.35 -0.00179074 0.000343087 0.000343087 -0.00103307 +dump_lebedeva_176.cfg:2 8.8 8.8 3.35 -0.00180232 0.000115357 0.000115357 -0.000542695 +dump_lebedeva_177.cfg:2 8.85 8.85 3.35 -0.0018018 -0.000140879 -0.000140879 5.41894e-05 +dump_lebedeva_178.cfg:2 8.9 8.9 3.35 -0.00178779 -0.000423708 -0.000423708 0.000766841 +dump_lebedeva_179.cfg:2 8.95 8.95 3.35 -0.00175903 -0.000729982 -0.000729982 0.0016033 +dump_lebedeva_180.cfg:2 9 9 3.35 -0.00171447 -0.00105523 -0.00105523 0.0025699 +dump_lebedeva_181.cfg:2 9.05 9.05 3.35 -0.00165329 -0.00139363 -0.00139363 0.0036707 +dump_lebedeva_182.cfg:2 9.1 9.1 3.35 -0.00157501 -0.00173803 -0.00173803 0.004907 +dump_lebedeva_183.cfg:2 9.15 9.15 3.35 -0.00147953 -0.00208003 -0.00208003 0.00627678 +dump_lebedeva_184.cfg:2 9.2 9.2 3.35 -0.0013672 -0.0024102 -0.0024102 0.00777429 +dump_lebedeva_185.cfg:2 9.25 9.25 3.35 -0.00123887 -0.00271832 -0.00271832 0.00938966 +dump_lebedeva_186.cfg:2 9.3 9.3 3.35 -0.00109592 -0.00299369 -0.00299369 0.0111087 +dump_lebedeva_187.cfg:2 9.35 9.35 3.35 -0.00094023 -0.00322559 -0.00322559 0.0129126 +dump_lebedeva_188.cfg:2 9.4 9.4 3.35 -0.000774254 -0.00340369 -0.00340369 0.0147786 +dump_lebedeva_189.cfg:2 9.45 9.45 3.35 -0.000600916 -0.00351856 -0.00351856 0.0166793 +dump_lebedeva_190.cfg:2 9.5 9.5 3.35 -0.000423587 -0.00356214 -0.00356214 0.0185843 +dump_lebedeva_191.cfg:2 9.55 9.55 3.35 -0.000245994 -0.00352827 -0.00352827 0.0204597 +dump_lebedeva_192.cfg:2 9.6 9.6 3.35 -7.21178e-05 -0.00341303 -0.00341303 0.0222702 +dump_lebedeva_193.cfg:2 9.65 9.65 3.35 9.39296e-05 -0.00321513 -0.00321513 0.023979 +dump_lebedeva_194.cfg:2 9.7 9.7 3.35 0.000248042 -0.00293614 -0.00293614 0.0255499 +dump_lebedeva_195.cfg:2 9.75 9.75 3.35 0.000386266 -0.00258056 -0.00258056 0.0269479 +dump_lebedeva_196.cfg:2 9.8 9.8 3.35 0.000504944 -0.0021558 -0.0021558 0.0281408 +dump_lebedeva_197.cfg:2 9.85 9.85 3.35 0.00060086 -0.00167196 -0.00167196 0.0291004 +dump_lebedeva_198.cfg:2 9.9 9.9 3.35 0.000671363 -0.00114156 -0.00114156 0.0298033 +dump_lebedeva_199.cfg:2 9.95 9.95 3.35 0.000714479 -0.000578996 -0.000578996 0.0302321 +dump_lebedeva_200.cfg:2 10 10 3.35 0.000728988 8.26726e-17 8.26726e-17 0.0303763 +dump_lebedeva_201.cfg:2 10.05 10.05 3.35 0.000714479 0.000578996 0.000578996 0.0302321 +dump_lebedeva_202.cfg:2 10.1 10.1 3.35 0.000671363 0.00114156 0.00114156 0.0298033 +dump_lebedeva_203.cfg:2 10.15 10.15 3.35 0.00060086 0.00167196 0.00167196 0.0291004 +dump_lebedeva_204.cfg:2 10.2 10.2 3.35 0.000504944 0.0021558 0.0021558 0.0281408 +dump_lebedeva_205.cfg:2 10.25 10.25 3.35 0.000386266 0.00258056 0.00258056 0.0269479 +dump_lebedeva_206.cfg:2 10.3 10.3 3.35 0.000248042 0.00293614 0.00293614 0.0255499 +dump_lebedeva_207.cfg:2 10.35 10.35 3.35 9.39296e-05 0.00321513 0.00321513 0.023979 +dump_lebedeva_208.cfg:2 10.4 10.4 3.35 -7.21178e-05 0.00341303 0.00341303 0.0222702 +dump_lebedeva_209.cfg:2 10.45 10.45 3.35 -0.000245994 0.00352827 0.00352827 0.0204597 +dump_lebedeva_210.cfg:2 10.5 10.5 3.35 -0.000423587 0.00356214 0.00356214 0.0185843 +dump_lebedeva_211.cfg:2 10.55 10.55 3.35 -0.000600916 0.00351856 0.00351856 0.0166793 +dump_lebedeva_212.cfg:2 10.6 10.6 3.35 -0.000774254 0.00340369 0.00340369 0.0147786 +dump_lebedeva_213.cfg:2 10.65 10.65 3.35 -0.00094023 0.00322559 0.00322559 0.0129126 +dump_lebedeva_214.cfg:2 10.7 10.7 3.35 -0.00109592 0.00299369 0.00299369 0.0111087 +dump_lebedeva_215.cfg:2 10.75 10.75 3.35 -0.00123887 0.00271832 0.00271832 0.00938966 +dump_lebedeva_216.cfg:2 10.8 10.8 3.35 -0.0013672 0.0024102 0.0024102 0.00777429 +dump_lebedeva_217.cfg:2 10.85 10.85 3.35 -0.00147953 0.00208003 0.00208003 0.00627678 +dump_lebedeva_218.cfg:2 10.9 10.9 3.35 -0.00157501 0.00173803 0.00173803 0.004907 +dump_lebedeva_219.cfg:2 10.95 10.95 3.35 -0.00165329 0.00139363 0.00139363 0.0036707 +dump_lebedeva_220.cfg:2 11 11 3.35 -0.00171447 0.00105523 0.00105523 0.0025699 +dump_lebedeva_221.cfg:2 11.05 11.05 3.35 -0.00175903 0.000729982 0.000729982 0.0016033 +dump_lebedeva_222.cfg:2 11.1 11.1 3.35 -0.00178779 0.000423708 0.000423708 0.000766841 +dump_lebedeva_223.cfg:2 11.15 11.15 3.35 -0.0018018 0.000140879 0.000140879 5.41894e-05 +dump_lebedeva_224.cfg:2 11.2 11.2 3.35 -0.00180232 -0.000115357 -0.000115357 -0.000542695 +dump_lebedeva_225.cfg:2 11.25 11.25 3.35 -0.00179074 -0.000343087 -0.000343087 -0.00103307 +dump_lebedeva_226.cfg:2 11.3 11.3 3.35 -0.0017685 -0.000541499 -0.000541499 -0.00142693 +dump_lebedeva_227.cfg:2 11.35 11.35 3.35 -0.00173707 -0.000710734 -0.000710734 -0.00173463 +dump_lebedeva_228.cfg:2 11.4 11.4 3.35 -0.0016979 -0.000851713 -0.000851713 -0.00196648 +dump_lebedeva_229.cfg:2 11.45 11.45 3.35 -0.00165235 -0.000965967 -0.000965967 -0.00213251 +dump_lebedeva_230.cfg:2 11.5 11.5 3.35 -0.00160171 -0.00105547 -0.00105547 -0.00224225 +dump_lebedeva_231.cfg:2 11.55 11.55 3.35 -0.00154717 -0.0011225 -0.0011225 -0.00230454 +dump_lebedeva_232.cfg:2 11.6 11.6 3.35 -0.0014898 -0.00116948 -0.00116948 -0.00232745 +dump_lebedeva_233.cfg:2 11.65 11.65 3.35 -0.00143052 -0.00119887 -0.00119887 -0.00231823 +dump_lebedeva_234.cfg:2 11.7 11.7 3.35 -0.00137016 -0.0012131 -0.0012131 -0.00228327 +dump_lebedeva_235.cfg:2 11.75 11.75 3.35 -0.00130942 -0.00121448 -0.00121448 -0.00222816 +dump_lebedeva_236.cfg:2 11.8 11.8 3.35 -0.00124889 -0.00120514 -0.00120514 -0.00215768 +dump_lebedeva_237.cfg:2 11.85 11.85 3.35 -0.00118906 -0.00118703 -0.00118703 -0.0020759 +dump_lebedeva_238.cfg:2 11.9 11.9 3.35 -0.00113031 -0.00116189 -0.00116189 -0.0019862 +dump_lebedeva_239.cfg:2 11.95 11.95 3.35 -0.00107296 -0.00113122 -0.00113122 -0.00189141 +dump_lebedeva_240.cfg:2 12 12 3.35 -0.00101726 -0.00109635 -0.00109635 -0.0017938 +dump_lebedeva_241.cfg:2 12.05 12.05 3.35 -0.000963377 -0.00105837 -0.00105837 -0.00169522 +dump_lebedeva_242.cfg:2 12.1 12.1 3.35 -0.000911454 -0.00101824 -0.00101824 -0.00159712 +dump_lebedeva_243.cfg:2 12.15 12.15 3.35 -0.000861576 -0.000976723 -0.000976723 -0.00150065 +dump_lebedeva_244.cfg:2 12.2 12.2 3.35 -0.000813794 -0.000934461 -0.000934461 -0.00140665 +dump_lebedeva_245.cfg:2 12.25 12.25 3.35 -0.000768134 -0.000891973 -0.000891973 -0.00131579 +dump_lebedeva_246.cfg:2 12.3 12.3 3.35 -0.000724594 -0.000849679 -0.000849679 -0.00122852 +dump_lebedeva_247.cfg:2 12.35 12.35 3.35 -0.000683157 -0.000807914 -0.000807914 -0.00114516 +dump_lebedeva_248.cfg:2 12.4 12.4 3.35 -0.000643789 -0.000766944 -0.000766944 -0.00106591 +dump_lebedeva_249.cfg:2 12.45 12.45 3.35 -0.000606446 -0.000726976 -0.000726976 -0.000990869 +dump_lebedeva_250.cfg:2 12.5 12.5 3.35 -0.000571072 -0.00068817 -0.00068817 -0.000920065 +dump_lebedeva_251.cfg:2 12.55 12.55 3.35 -0.000537607 -0.000650647 -0.000650647 -0.000853465 +dump_lebedeva_252.cfg:2 12.6 12.6 3.35 -0.000505985 -0.000614495 -0.000614495 -0.000790995 +dump_lebedeva_253.cfg:2 12.65 12.65 3.35 -0.000476134 -0.000579777 -0.000579777 -0.00073254 +dump_lebedeva_254.cfg:2 12.7 12.7 3.35 -0.000447982 -0.000546532 -0.000546532 -0.000677963 +dump_lebedeva_255.cfg:2 12.75 12.75 3.35 -0.000421456 -0.000514779 -0.000514779 -0.000627106 +dump_lebedeva_256.cfg:2 12.8 12.8 3.35 -0.00039648 -0.000484526 -0.000484526 -0.000579799 +dump_lebedeva_257.cfg:2 12.85 12.85 3.35 -0.000372979 -0.000455762 -0.000455762 -0.000535863 +dump_lebedeva_258.cfg:2 12.9 12.9 3.35 -0.000350879 -0.000428469 -0.000428469 -0.000495113 +dump_lebedeva_259.cfg:2 12.95 12.95 3.35 -0.000330108 -0.000402619 -0.000402619 -0.000457365 +dump_lebedeva_260.cfg:2 13 13 3.35 -0.000310593 -0.000378175 -0.000378175 -0.000422436 +dump_lebedeva_261.cfg:2 13.05 13.05 3.35 -0.000292267 -0.000355095 -0.000355095 -0.000390146 +dump_lebedeva_262.cfg:2 13.1 13.1 3.35 -0.000275062 -0.000333333 -0.000333333 -0.000360319 +dump_lebedeva_263.cfg:2 13.15 13.15 3.35 -0.000258913 -0.000312838 -0.000312838 -0.000332786 +dump_lebedeva_264.cfg:2 13.2 13.2 3.35 -0.000243758 -0.000293556 -0.000293556 -0.000307385 +dump_lebedeva_265.cfg:2 13.25 13.25 3.35 -0.000229538 -0.000275433 -0.000275433 -0.000283962 +dump_lebedeva_266.cfg:2 13.3 13.3 3.35 -0.000216196 -0.000258414 -0.000258414 -0.000262372 +dump_lebedeva_267.cfg:2 13.35 13.35 3.35 -0.000203679 -0.000242442 -0.000242442 -0.000242475 +dump_lebedeva_268.cfg:2 13.4 13.4 3.35 -0.000191936 -0.000227463 -0.000227463 -0.000224142 +dump_lebedeva_269.cfg:2 13.45 13.45 3.35 -0.000180917 -0.000213422 -0.000213422 -0.000207254 +dump_lebedeva_270.cfg:2 13.5 13.5 3.35 -0.000170579 -0.000200265 -0.000200265 -0.000191696 +dump_lebedeva_271.cfg:2 13.55 13.55 3.35 -0.000160877 -0.000187942 -0.000187942 -0.000177363 +dump_lebedeva_272.cfg:2 13.6 13.6 3.35 -0.000151771 -0.000176402 -0.000176402 -0.000164159 +dump_lebedeva_273.cfg:2 13.65 13.65 3.35 -0.000143224 -0.000165599 -0.000165599 -0.000151993 +dump_lebedeva_274.cfg:2 13.7 13.7 3.35 -0.0001352 -0.000155486 -0.000155486 -0.000140781 +dump_lebedeva_275.cfg:2 13.75 13.75 3.35 -0.000127665 -0.00014602 -0.00014602 -0.000130447 +dump_lebedeva_276.cfg:2 13.8 13.8 3.35 -0.000120588 -0.000137161 -0.000137161 -0.00012092 +dump_lebedeva_277.cfg:2 13.85 13.85 3.35 -0.000113939 -0.000128869 -0.000128869 -0.000112134 +dump_lebedeva_278.cfg:2 13.9 13.9 3.35 -0.000107692 -0.000121109 -0.000121109 -0.00010403 +dump_lebedeva_279.cfg:2 13.95 13.95 3.35 -0.00010182 -0.000113845 -0.000113845 -9.65522e-05 +dump_lebedeva_280.cfg:2 14 14 3.35 -9.62998e-05 -0.000107044 -0.000107044 -8.96501e-05 +dump_lebedeva_281.cfg:2 14.05 14.05 3.35 -9.11085e-05 -0.000100678 -0.000100678 -8.32771e-05 +dump_lebedeva_282.cfg:2 14.1 14.1 3.35 -8.62253e-05 -9.47167e-05 -9.47167e-05 -7.73906e-05 +dump_lebedeva_283.cfg:2 14.15 14.15 3.35 -8.16306e-05 -8.91338e-05 -8.91338e-05 -7.19515e-05 +dump_lebedeva_284.cfg:2 14.2 14.2 3.35 -7.7306e-05 -8.39045e-05 -8.39045e-05 -6.69239e-05 +dump_lebedeva_285.cfg:2 14.25 14.25 3.35 -7.32346e-05 -7.90054e-05 -7.90054e-05 -6.22749e-05 +dump_lebedeva_286.cfg:2 14.3 14.3 3.35 -6.94003e-05 -7.44146e-05 -7.44146e-05 -5.79742e-05 +dump_lebedeva_287.cfg:2 14.35 14.35 3.35 -6.57883e-05 -7.01119e-05 -7.01119e-05 -5.39942e-05 +dump_lebedeva_288.cfg:2 14.4 14.4 3.35 -6.23847e-05 -6.60782e-05 -6.60782e-05 -5.03095e-05 +dump_lebedeva_289.cfg:2 14.45 14.45 3.35 -5.91763e-05 -6.22957e-05 -6.22957e-05 -4.68968e-05 +dump_lebedeva_290.cfg:2 14.5 14.5 3.35 -5.61512e-05 -5.8748e-05 -5.8748e-05 -4.37346e-05 +dump_lebedeva_291.cfg:2 14.55 14.55 3.35 -5.32979e-05 -5.54196e-05 -5.54196e-05 -4.08035e-05 +dump_lebedeva_292.cfg:2 14.6 14.6 3.35 -5.06058e-05 -5.22962e-05 -5.22962e-05 -3.80853e-05 +dump_lebedeva_293.cfg:2 14.65 14.65 3.35 -4.80651e-05 -4.93643e-05 -4.93643e-05 -3.55636e-05 +dump_lebedeva_294.cfg:2 14.7 14.7 3.35 -4.56664e-05 -4.66115e-05 -4.66115e-05 -3.32231e-05 +dump_lebedeva_295.cfg:2 14.75 14.75 3.35 -4.34011e-05 -4.4026e-05 -4.4026e-05 -3.10499e-05 +dump_lebedeva_296.cfg:2 14.8 14.8 3.35 -4.12612e-05 -4.15971e-05 -4.15971e-05 -2.90313e-05 +dump_lebedeva_297.cfg:2 14.85 14.85 3.35 -3.9239e-05 -3.93146e-05 -3.93146e-05 -2.71554e-05 +dump_lebedeva_298.cfg:2 14.9 14.9 3.35 -3.73274e-05 -3.7169e-05 -3.7169e-05 -2.54115e-05 +dump_lebedeva_299.cfg:2 14.95 14.95 3.35 -3.55199e-05 -3.51516e-05 -3.51516e-05 -2.37895e-05 +dump_lebedeva_300.cfg:2 15 15 3.35 -3.38103e-05 -3.32542e-05 -3.32542e-05 -2.22803e-05 +dump_lebedeva_301.cfg:2 15.05 15.05 3.35 -3.21926e-05 -3.1469e-05 -3.1469e-05 -2.08755e-05 +dump_lebedeva_302.cfg:2 15.1 15.1 3.35 -3.06616e-05 -2.9789e-05 -2.9789e-05 -1.95673e-05 +dump_lebedeva_303.cfg:2 15.15 15.15 3.35 -2.92121e-05 -2.82074e-05 -2.82074e-05 -1.83485e-05 +dump_lebedeva_304.cfg:2 15.2 15.2 3.35 -2.78393e-05 -2.67182e-05 -2.67182e-05 -1.72127e-05 +dump_lebedeva_305.cfg:2 15.25 15.25 3.35 -2.65389e-05 -2.53153e-05 -2.53153e-05 -1.61536e-05 +dump_lebedeva_306.cfg:2 15.3 15.3 3.35 -2.53065e-05 -2.39936e-05 -2.39936e-05 -1.51657e-05 +dump_lebedeva_307.cfg:2 15.35 15.35 3.35 -2.41382e-05 -2.27478e-05 -2.27478e-05 -1.42439e-05 +dump_lebedeva_308.cfg:2 15.4 15.4 3.35 -2.30305e-05 -2.15733e-05 -2.15733e-05 -1.33834e-05 +dump_lebedeva_309.cfg:2 15.45 15.45 3.35 -2.19798e-05 -2.04656e-05 -2.04656e-05 -1.25798e-05 +dump_lebedeva_310.cfg:2 15.5 15.5 3.35 -2.09829e-05 -1.94207e-05 -1.94207e-05 -1.1829e-05 +dump_lebedeva_311.cfg:2 15.55 15.55 3.35 -2.00367e-05 -1.84346e-05 -1.84346e-05 -1.11272e-05 +dump_lebedeva_312.cfg:2 15.6 15.6 3.35 -1.91385e-05 -1.75039e-05 -1.75039e-05 -1.04711e-05 +dump_lebedeva_313.cfg:2 15.65 15.65 3.35 -1.82855e-05 -1.66251e-05 -1.66251e-05 -9.85736e-06 +dump_lebedeva_314.cfg:2 15.7 15.7 3.35 -1.74752e-05 -1.57951e-05 -1.57951e-05 -9.28307e-06 +dump_lebedeva_315.cfg:2 15.75 15.75 3.35 -1.67052e-05 -1.50109e-05 -1.50109e-05 -8.74547e-06 +dump_lebedeva_316.cfg:2 15.8 15.8 3.35 -1.59734e-05 -1.42698e-05 -1.42698e-05 -8.24204e-06 +dump_lebedeva_317.cfg:2 15.85 15.85 3.35 -1.52776e-05 -1.35692e-05 -1.35692e-05 -7.77041e-06 +dump_lebedeva_318.cfg:2 15.9 15.9 3.35 -1.46158e-05 -1.29067e-05 -1.29067e-05 -7.32841e-06 +dump_lebedeva_319.cfg:2 15.95 15.95 3.35 -1.39863e-05 -1.22801e-05 -1.22801e-05 -6.91402e-06 +dump_lebedeva_320.cfg:2 16 16 3.35 -1.33872e-05 -1.16872e-05 -1.16872e-05 -6.52537e-06 +dump_lebedeva_321.cfg:2 16.05 16.05 3.35 -1.2817e-05 -1.11261e-05 -1.11261e-05 -6.16074e-06 +dump_lebedeva_322.cfg:2 16.1 16.1 3.35 -1.22741e-05 -1.05949e-05 -1.05949e-05 -5.8185e-06 +dump_lebedeva_323.cfg:2 16.15 16.15 3.35 -1.17571e-05 -1.00918e-05 -1.00918e-05 -5.49717e-06 +dump_lebedeva_324.cfg:2 16.2 16.2 3.35 -1.12645e-05 -9.61529e-06 -9.61529e-06 -5.19536e-06 +dump_lebedeva_325.cfg:2 16.25 16.25 3.35 -1.07951e-05 -9.16377e-06 -9.16377e-06 -4.91178e-06 +dump_lebedeva_326.cfg:2 16.3 16.3 3.35 -1.03477e-05 -8.73582e-06 -8.73582e-06 -4.64524e-06 +dump_lebedeva_327.cfg:2 16.35 16.35 3.35 -9.92118e-06 -8.33009e-06 -8.33009e-06 -4.39462e-06 +dump_lebedeva_328.cfg:2 16.4 16.4 3.35 -9.51438e-06 -7.94533e-06 -7.94533e-06 -4.15889e-06 +dump_lebedeva_329.cfg:2 16.45 16.45 3.35 -9.12632e-06 -7.58035e-06 -7.58035e-06 -3.93708e-06 +dump_lebedeva_330.cfg:2 16.5 16.5 3.35 -8.75603e-06 -7.23404e-06 -7.23404e-06 -3.72831e-06 +dump_lebedeva_331.cfg:2 16.55 16.55 3.35 -8.40262e-06 -6.90535e-06 -6.90535e-06 -3.53174e-06 +dump_lebedeva_332.cfg:2 16.6 16.6 3.35 -8.06522e-06 -6.5933e-06 -6.5933e-06 -3.3466e-06 +dump_lebedeva_333.cfg:2 16.65 16.65 3.35 -7.74303e-06 -6.29696e-06 -6.29696e-06 -3.17215e-06 +dump_lebedeva_334.cfg:2 16.7 16.7 3.35 -7.43528e-06 -6.01548e-06 -6.01548e-06 -3.00774e-06 +dump_lebedeva_335.cfg:2 16.75 16.75 3.35 -7.14125e-06 -5.74802e-06 -5.74802e-06 -2.85272e-06 +dump_lebedeva_336.cfg:2 16.8 16.8 3.35 -6.86025e-06 -5.49384e-06 -5.49384e-06 -2.70652e-06 +dump_lebedeva_337.cfg:2 16.85 16.85 3.35 -6.59165e-06 -5.25219e-06 -5.25219e-06 -2.56859e-06 +dump_lebedeva_338.cfg:2 16.9 16.9 3.35 -6.33484e-06 -5.02241e-06 -5.02241e-06 -2.43842e-06 +dump_lebedeva_339.cfg:2 16.95 16.95 3.35 -6.08923e-06 -4.80386e-06 -4.80386e-06 -2.31553e-06 +dump_lebedeva_340.cfg:2 17 17 3.35 -5.85427e-06 -4.59593e-06 -4.59593e-06 -2.19948e-06 +dump_lebedeva_341.cfg:2 17.05 17.05 3.35 -5.62947e-06 -4.39805e-06 -4.39805e-06 -2.08985e-06 +dump_lebedeva_342.cfg:2 17.1 17.1 3.35 -5.41431e-06 -4.2097e-06 -4.2097e-06 -1.98627e-06 +dump_lebedeva_343.cfg:2 17.15 17.15 3.35 -5.20835e-06 -4.03036e-06 -4.03036e-06 -1.88835e-06 +dump_lebedeva_344.cfg:2 17.2 17.2 3.35 -5.01113e-06 -3.85956e-06 -3.85956e-06 -1.79577e-06 +dump_lebedeva_345.cfg:2 17.25 17.25 3.35 -4.82225e-06 -3.69686e-06 -3.69686e-06 -1.70821e-06 +dump_lebedeva_346.cfg:2 17.3 17.3 3.35 -4.64132e-06 -3.54184e-06 -3.54184e-06 -1.62536e-06 +dump_lebedeva_347.cfg:2 17.35 17.35 3.35 -4.46795e-06 -3.39408e-06 -3.39408e-06 -1.54696e-06 +dump_lebedeva_348.cfg:2 17.4 17.4 3.35 -4.30179e-06 -3.25323e-06 -3.25323e-06 -1.47275e-06 +dump_lebedeva_349.cfg:2 17.45 17.45 3.35 -4.14252e-06 -3.11892e-06 -3.11892e-06 -1.40247e-06 +dump_lebedeva_350.cfg:2 17.5 17.5 3.35 -3.9898e-06 -2.99082e-06 -2.99082e-06 -1.3359e-06 +dump_lebedeva_351.cfg:2 17.55 17.55 3.35 -3.84334e-06 -2.86861e-06 -2.86861e-06 -1.27283e-06 +dump_lebedeva_352.cfg:2 17.6 17.6 3.35 -3.70284e-06 -2.752e-06 -2.752e-06 -1.21305e-06 +dump_lebedeva_353.cfg:2 17.65 17.65 3.35 -3.56805e-06 -2.6407e-06 -2.6407e-06 -1.15638e-06 +dump_lebedeva_354.cfg:2 17.7 17.7 3.35 -3.43869e-06 -2.53444e-06 -2.53444e-06 -1.10265e-06 +dump_lebedeva_355.cfg:2 17.75 17.75 3.35 -3.31452e-06 -2.43298e-06 -2.43298e-06 -1.05167e-06 +dump_lebedeva_356.cfg:2 17.8 17.8 3.35 -3.19532e-06 -2.33607e-06 -2.33607e-06 -1.00331e-06 +dump_lebedeva_357.cfg:2 17.85 17.85 3.35 -3.08085e-06 -2.24349e-06 -2.24349e-06 -9.57413e-07 +dump_lebedeva_358.cfg:2 17.9 17.9 3.35 -2.9709e-06 -2.15503e-06 -2.15503e-06 -9.1384e-07 +dump_lebedeva_359.cfg:2 17.95 17.95 3.35 -2.86528e-06 -2.07047e-06 -2.07047e-06 -8.72464e-07 +dump_lebedeva_360.cfg:2 18 18 3.35 -2.76379e-06 -1.98965e-06 -1.98965e-06 -8.33165e-07 +dump_lebedeva_361.cfg:2 18.05 18.05 3.35 -2.66625e-06 -1.91236e-06 -1.91236e-06 -7.95827e-07 +dump_lebedeva_362.cfg:2 18.1 18.1 3.35 -2.5725e-06 -1.83844e-06 -1.83844e-06 -7.60344e-07 +dump_lebedeva_363.cfg:2 18.15 18.15 3.35 -2.48236e-06 -1.76774e-06 -1.76774e-06 -7.26615e-07 +dump_lebedeva_364.cfg:2 18.2 18.2 3.35 -2.39567e-06 -1.70008e-06 -1.70008e-06 -6.94545e-07 +dump_lebedeva_365.cfg:2 18.25 18.25 3.35 -2.3123e-06 -1.63533e-06 -1.63533e-06 -6.64045e-07 +dump_lebedeva_366.cfg:2 18.3 18.3 3.35 -2.23209e-06 -1.57336e-06 -1.57336e-06 -6.3503e-07 +dump_lebedeva_367.cfg:2 18.35 18.35 3.35 -2.15492e-06 -1.51402e-06 -1.51402e-06 -6.07422e-07 +dump_lebedeva_368.cfg:2 18.4 18.4 3.35 -2.08065e-06 -1.4572e-06 -1.4572e-06 -5.81145e-07 +dump_lebedeva_369.cfg:2 18.45 18.45 3.35 -2.00916e-06 -1.40277e-06 -1.40277e-06 -5.56129e-07 +dump_lebedeva_370.cfg:2 18.5 18.5 3.35 -1.94033e-06 -1.35063e-06 -1.35063e-06 -5.32308e-07 +dump_lebedeva_371.cfg:2 18.55 18.55 3.35 -1.87406e-06 -1.30067e-06 -1.30067e-06 -5.0962e-07 +dump_lebedeva_372.cfg:2 18.6 18.6 3.35 -1.81023e-06 -1.25279e-06 -1.25279e-06 -4.88004e-07 +dump_lebedeva_373.cfg:2 18.65 18.65 3.35 -1.74875e-06 -1.20689e-06 -1.20689e-06 -4.67407e-07 +dump_lebedeva_374.cfg:2 18.7 18.7 3.35 -1.68951e-06 -1.16288e-06 -1.16288e-06 -4.47775e-07 +dump_lebedeva_375.cfg:2 18.75 18.75 3.35 -1.63243e-06 -1.12067e-06 -1.12067e-06 -4.29058e-07 +dump_lebedeva_376.cfg:2 18.8 18.8 3.35 -1.57742e-06 -1.08019e-06 -1.08019e-06 -4.1121e-07 +dump_lebedeva_377.cfg:2 18.85 18.85 3.35 -1.52438e-06 -1.04136e-06 -1.04136e-06 -3.94187e-07 +dump_lebedeva_378.cfg:2 18.9 18.9 3.35 -1.47325e-06 -1.0041e-06 -1.0041e-06 -3.77946e-07 +dump_lebedeva_379.cfg:2 18.95 18.95 3.35 -1.42395e-06 -9.68333e-07 -9.68333e-07 -3.62449e-07 +dump_lebedeva_380.cfg:2 19 19 3.35 -1.3764e-06 -9.34005e-07 -9.34005e-07 -3.47657e-07 +dump_lebedeva_381.cfg:2 19.05 19.05 3.35 -1.33053e-06 -9.01046e-07 -9.01046e-07 -3.33537e-07 +dump_lebedeva_382.cfg:2 19.1 19.1 3.35 -1.28627e-06 -8.69398e-07 -8.69398e-07 -3.20053e-07 +dump_lebedeva_383.cfg:2 19.15 19.15 3.35 -1.24357e-06 -8.39001e-07 -8.39001e-07 -3.07175e-07 +dump_lebedeva_384.cfg:2 19.2 19.2 3.35 -1.20235e-06 -8.09802e-07 -8.09802e-07 -2.94873e-07 +dump_lebedeva_385.cfg:2 19.25 19.25 3.35 -1.16257e-06 -7.81747e-07 -7.81747e-07 -2.83119e-07 +dump_lebedeva_386.cfg:2 19.3 19.3 3.35 -1.12416e-06 -7.54787e-07 -7.54787e-07 -2.71886e-07 +dump_lebedeva_387.cfg:2 19.35 19.35 3.35 -1.08707e-06 -7.28875e-07 -7.28875e-07 -2.61148e-07 +dump_lebedeva_388.cfg:2 19.4 19.4 3.35 -1.05125e-06 -7.03966e-07 -7.03966e-07 -2.50881e-07 +dump_lebedeva_389.cfg:2 19.45 19.45 3.35 -1.01666e-06 -6.80016e-07 -6.80016e-07 -2.41064e-07 +dump_lebedeva_390.cfg:2 19.5 19.5 3.35 -9.83237e-07 -6.56984e-07 -6.56984e-07 -2.31673e-07 +dump_lebedeva_391.cfg:2 19.55 19.55 3.35 -9.50945e-07 -6.34832e-07 -6.34832e-07 -2.2269e-07 +dump_lebedeva_392.cfg:2 19.6 19.6 3.35 -9.19739e-07 -6.13522e-07 -6.13522e-07 -2.14094e-07 +dump_lebedeva_393.cfg:2 19.65 19.65 3.35 -8.89579e-07 -5.93019e-07 -5.93019e-07 -2.05867e-07 +dump_lebedeva_394.cfg:2 19.7 19.7 3.35 -8.60425e-07 -5.73288e-07 -5.73288e-07 -1.97991e-07 +dump_lebedeva_395.cfg:2 19.75 19.75 3.35 -8.32238e-07 -5.54298e-07 -5.54298e-07 -1.90451e-07 +dump_lebedeva_396.cfg:2 19.8 19.8 3.35 -8.04983e-07 -5.36017e-07 -5.36017e-07 -1.8323e-07 +dump_lebedeva_397.cfg:2 19.85 19.85 3.35 -7.78625e-07 -5.18417e-07 -5.18417e-07 -1.76314e-07 +dump_lebedeva_398.cfg:2 19.9 19.9 3.35 -7.5313e-07 -5.01468e-07 -5.01468e-07 -1.69689e-07 +dump_lebedeva_399.cfg:2 19.95 19.95 3.35 -7.28468e-07 -4.85145e-07 -4.85145e-07 -1.6334e-07 diff --git a/examples/USER/misc/lebedeva/LebDer.pl b/examples/USER/misc/lebedeva/LebDer.pl new file mode 100755 index 0000000000..5b449358d3 --- /dev/null +++ b/examples/USER/misc/lebedeva/LebDer.pl @@ -0,0 +1,90 @@ +#!/usr/bin/perl +# Computes potential energy of atom as a function of distance from another atom +# and computes numerical derivates of potential. +# The script was used to check if results from LAMMPS (using 2particles.in) +# are the same as these computed b this script. +# Prints results to STDOUT. +# Hence, use it like this: +# ./LebDer.pl > PerlResult.dat +# After that use lebedeva00.plot +# +# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland +# Email: softquake@gmail.com + +# Parameters used by ZJK for Lebedeva +my $LEB_A = -14.558; +my $LEB_B = 21.204; +my $LEB_alpha = 4.16; +my $LEB_C = 1.8; +my $LEB_D1 = -0.862; +my $LEB_D2 = 0.10049; # has very strong influence on position of minimum +my $LEB_lambda1 = 0.6; # has influance on splitting of AB-AA. +my $LEB_lambda2 = 0.4; # has strong influence on position of minimum +my $LEB_z0 = 3.198; +my $LEBSCALE =1.0; + +$Z0=3.35; + +$CX0 = 10; +$CY0 = 10; + +for (my $t=0; $t<400; $t++) { + my $X0 = 0.001 + 0.05*$t; + my $Y0 = 0.001 + 0.05*$t; + my $Z = $Z0; + print $X0, "\t", $Y0, "\t", $Z, "\t",&LEB($X0, $Y0, $Z), "\t", &DLEBX($X0, $Y0, $Z),"\t",&DLEBY($X0, $Y0, $Z), "\t", &DLEBZ($X0, $Y0, $Z),"\n"; +} + +############################################################################################### + +sub LEB { + my $x = shift; + my $y = shift; + my $z = shift; + + my $rho2 = ($x-$CX0)*($x-$CX0) + ($y-$CY0)*($y-$CY0); + my $r = sqrt($rho2 + ($Z0)*($Z0)); + my $zr = ($LEB_z0/$r)*($LEB_z0/$r); + my $zr6 = $zr*$zr*$zr; + + my $ONE = $LEB_C*(1+$LEB_D1*$rho2+$LEB_D2*$rho2*$rho2); + my $TWO = exp(-$LEB_lambda1*$rho2)*exp(-$LEB_lambda2*($z*$z-$LEB_z0*$LEB_z0)); + my $U = $LEB_A*$zr6 +$LEB_B*exp(-$LEB_alpha*($r-$LEB_z0)) + $ONE*$TWO; + return $U; +} + +sub DLEBX { # finding derivative at $x + my $x = shift; + my $y = shift; + my $z = shift; + + my $h = 0.0001; + + my $D = (&LEB($x+$h, $y, $z)-&LEB($x-$h, $y, $z))/(2*$h); + + return $D; +} + +sub DLEBY { # finding derivative at $y + my $x = shift; + my $y = shift; + my $z = shift; + + my $h = 0.0001; + + my $D = (&LEB($x, $y+$h, $z)-&LEB($x, $y-$h, $z))/(2*$h); + + return $D; +} + +sub DLEBZ { # finding derivative at $z + my $x = shift; + my $y = shift; + my $z = shift; + + my $h = 0.0001; + + my $D = (&LEB($x, $y, $z+$h)-&LEB($x, $y, $z-$h))/(2*$h); + + return $D; +} diff --git a/examples/USER/misc/lebedeva/lebedeva00.plot b/examples/USER/misc/lebedeva/lebedeva00.plot new file mode 100644 index 0000000000..a598c3e6b1 --- /dev/null +++ b/examples/USER/misc/lebedeva/lebedeva00.plot @@ -0,0 +1,34 @@ +# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland +# Email: softquake@gmail.com + +set term x11; +unset log +unset title +set size 1.0,1.0 + +set encoding iso_8859_1 +#set term postscript eps enhanced color "Helvetica" 18; +#set output "lebedeva00.eps" + +set zero 1e-018; + +set xlabel "x,y [{\305}]" font "Helvetica,18"; +set ylabel "U [eV/atom]" font "Helvetica,18"; + +set key font ",18" + +set key right +set key top + +set pointsize 1.2 + +set xrange [0:20] +set yrange [-0.002:0.001] +#set yrange [-0.01:0.01] +#set yrange [*:*] + +plot \ + "LamppsResult.dat" u 2:5 t "Leb LAMMPS",\ + "PerlResult.dat" u 1:($4*0.001/2.) w l t "Leb Perl" + +exit diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/README.md b/examples/USER/phonon/dynamical_matrix_command/Silicon/README.md new file mode 100755 index 0000000000..15ae158c62 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/README.md @@ -0,0 +1,21 @@ +# LAMMPS LATTICE DYNAMICS COMMANDS + +## DYNAMICAL MATRIX CALCULATOR + +This directory contains the ingredients to calculate a dynamical matrix. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP lmp_mpi -in in.silicon -out out.silicon +``` + +To test out a different silicon example: +``` +LMP_FILE=amorphous_silicon.lmp +cp lmp_bank/$LMP_FILE ./silicon_input_file.lmp +NP=4 #number of processors +mpirun -np $NP lmp_mpi -in in.silicon -out out.silicon +``` + +## Requires: MANYBODY and MOLECULE packages diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/Si.opt.tersoff b/examples/USER/phonon/dynamical_matrix_command/Silicon/Si.opt.tersoff new file mode 100755 index 0000000000..3bc19f0581 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/Si.opt.tersoff @@ -0,0 +1,66 @@ +# Tersoff parameters for various elements and mixtures +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: +# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms +# other quantities are unitless + +# Aidan Thompson (athomps at sandia.gov) takes full blame for this +# file. It specifies various potentials published by J. Tersoff for +# silicon, carbon and germanium. Since Tersoff published several +# different silicon potentials, I refer to them using atom types +# Si(B), Si(C) and Si(D). The last two are almost almost identical but +# refer to two different publications. These names should be used in +# the LAMMPS command when the file is invoked. For example: +# pair_coeff * * SiCGe.tersoff Si(B). The Si(D), C and Ge potentials +# can be used pure silicon, pure carbon, pure germanium, binary SiC, +# and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will +# generate an error if this file is used with any combination +# involving C and Ge, since there are no entries for the GeC +# interactions (Tersoff did not publish parameters for this +# cross-interaction.) + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A + +# The original Tersoff potential for Silicon, Si(B) +# J. Tersoff, PRB, 37, 6991 (1988) + +Si(B) Si(B) Si(B) 3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956 + 0.33675 1.3258 95.373 3.0 0.2 3.2394 3264.7 + +# The later Tersoff potential for Silicon, Si(C) +# J. Tersoff, PRB, 38, 9902 (1988) + +Si(C) Si(C) Si(C) 3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734 + 1.0999e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8 + +# The later Tersoff potential for Carbon, Silicon, and Germanium +# J. Tersoff, PRB, 39, 5566 (1989) + errata (PRB 41, 3248) +# The Si and C parameters are very close to those in SiC.tersoff + +C C C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 2.2119 346.74 1.95 0.15 3.4879 1393.6 +Si(D) Si(D) Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8 +Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.7047 419.23 2.95 0.15 2.4451 1769.0 + +C Si(D) Si(D) 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7 1.97205 395.1451 2.3573 0.1527 2.9839 1597.3111 +C Si(D) C 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0 0.0 0.0 1.95 0.15 0.0 0.0 +C C Si(D) 3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 0.0 0.0 0.0 2.3573 0.1527 0.0 0.0 + +Si(D) C C 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.97205 395.1451 2.3573 0.1527 2.9839 1597.3111 +Si(D) Si(D) C 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.3573 0.1527 0.0 0.0 +Si(D) C Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.85 0.15 0.0 0.0 + +Si(D) Ge Ge 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6 1.71845 444.7177 2.8996 0.1500 2.4625 1799.6347 +Si(D) Si(D) Ge 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.8996 0.1500 0.0 0.0 +Si(D) Ge Si(D) 3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 0.0 0.0 0.0 2.85 0.15 0.0 0.0 + +Ge Si(D) Si(D) 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7 1.71845 444.7177 2.8996 0.1500 2.4625 1799.6347 +Ge Si(D) Ge 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0 0.0 0.0 2.95 0.15 0.0 0.0 +Ge Ge Si(D) 3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 0.0 0.0 0.0 2.8996 0.1500 0.0 0.0 + +# Optimized Tersoff for Carbon: Lindsay and Broido PRB 81, 205441 (2010) +# element 1, element 2, element 3, +# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A +C(O) C(O) C(O) 3.0 1.0 0.0 3.8049e4 4.3484 -0.930 0.72751 1.5724e-7 2.2119 430.0 1.95 0.15 3.4879 1393.6 + diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/ff-silicon.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/ff-silicon.lmp new file mode 100755 index 0000000000..f3b895f168 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/ff-silicon.lmp @@ -0,0 +1,19 @@ +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Si equal 1 + +############# +#Atom Masses# +############# + +mass ${Si} 28.08550 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style tersoff +pair_coeff * * Si.opt.tersoff Si(D) diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/in.silicon b/examples/USER/phonon/dynamical_matrix_command/Silicon/in.silicon new file mode 100755 index 0000000000..cda0ee8c58 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/in.silicon @@ -0,0 +1,89 @@ +###############################mm +# Atom style - charge/vdw/bonded# +################################# +atom_style full + +############################################## +#Units Metal : eV - ps - angstrom - bar# +# Real : kcal/mol - fs - angstrom - atm# +############################################## +units metal + +############ +#Run number# +############ +variable run_no equal 0 # is it a restart? +variable res_no equal ${run_no}-1 # restart file number + +####################################### +#Random Seeds and Domain Decomposition# +####################################### +variable iseed0 equal 2357 +variable iseed1 equal 26488 +variable iseed2 equal 10669 +processors * * * + +########### +#Data File# +########### +variable inpfile string silicon_input_file.lmp +variable resfile string final_restart.${res_no} +variable ff_file string ff-silicon.lmp + +########## +#Run Type# +########## +variable minimise equal 0 #Energy Minimization + +############################### +#Molecular Dynamics Parameters# +############################### +neighbor 1 bin + +################################ +#Energy Minimization Parameters# +################################ +variable mtraj equal 1 # trajectory output frequency - all system +variable etol equal 1e-5 # % change in energy +variable ftol equal 1e-5 # max force threshold (force units) +variable maxiter equal 10000 # max # of iterations + +######################## +#3D Periodic Simulation# +######################## +boundary p p p + +############################# +#Reading the input structure# +############################# +if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}" + +############# +#Force Field# +############# +include ${ff_file} + +###################### +#Thermodynamic Output# +###################### +variable str_basic string 'step time pe temp press' + +##################### +#Energy Minimization# +##################### +if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise" + print "Doing CG minimisation" + dump mdcd all dcd ${mtraj} min.dcd + dump_modify mdcd unwrap yes + min_style cg + min_modify line quadratic + minimize ${etol} ${ftol} ${maxiter} ${maxiter} + reset_timestep 0 + undump mdcd +label end_minimise + +################## +#Dynamical Matrix# +################## +dynamical_matrix all eskm 0.000001 file dynmat.dat binary no + diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/amorphous_silicon.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/amorphous_silicon.lmp new file mode 100755 index 0000000000..036ece0279 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/amorphous_silicon.lmp @@ -0,0 +1,534 @@ +LAMMPS description + + 512 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + + 0.0000000 21.848000 xlo xhi + 0.0000000 21.848000 ylo yhi + 0.0000000 21.848000 zlo zhi + + Atoms + + 1 1 1 0.0000000 6.2030000 5.5980000 12.9980000 + 2 2 1 0.0000000 21.3100000 5.6310000 21.1380000 + 3 3 1 0.0000000 19.5320000 6.1170000 3.6940000 + 4 4 1 0.0000000 4.3700000 14.0260000 0.0900000 + 5 5 1 0.0000000 10.1930000 7.4590000 2.3530000 + 6 6 1 0.0000000 17.5070000 14.1860000 3.6790000 + 7 7 1 0.0000000 11.2050000 15.9160000 15.0480000 + 8 8 1 0.0000000 8.6050000 19.8970000 21.0040000 + 9 9 1 0.0000000 15.0360000 17.5650000 1.3640000 + 10 10 1 0.0000000 12.0450000 3.3600000 7.2720000 + 11 11 1 0.0000000 7.1330000 17.4130000 18.0480000 + 12 12 1 0.0000000 8.7340000 6.3830000 3.8480000 + 13 13 1 0.0000000 13.0940000 3.2490000 3.5840000 + 14 14 1 0.0000000 11.3200000 7.2770000 20.4120000 + 15 15 1 0.0000000 19.7770000 8.9110000 0.3000000 + 16 16 1 0.0000000 11.9710000 20.8500000 1.5140000 + 17 17 1 0.0000000 10.4480000 10.3650000 15.4040000 + 18 18 1 0.0000000 9.2060000 9.4670000 10.2240000 + 19 19 1 0.0000000 8.4360000 13.6240000 17.6570000 + 20 20 1 0.0000000 18.2020000 21.1230000 0.1380000 + 21 21 1 0.0000000 3.2970000 19.5740000 14.7410000 + 22 22 1 0.0000000 12.5330000 17.3580000 7.5960000 + 23 23 1 0.0000000 1.4040000 18.1060000 3.1510000 + 24 24 1 0.0000000 17.7440000 13.1530000 16.7940000 + 25 25 1 0.0000000 12.1070000 12.6630000 18.0340000 + 26 26 1 0.0000000 8.7270000 17.1140000 10.4200000 + 27 27 1 0.0000000 13.2330000 16.0380000 13.9210000 + 28 28 1 0.0000000 15.2360000 14.8650000 7.0150000 + 29 29 1 0.0000000 5.5190000 20.8660000 19.9260000 + 30 30 1 0.0000000 16.5810000 9.7460000 15.1710000 + 31 31 1 0.0000000 2.0500000 13.8550000 21.8010000 + 32 32 1 0.0000000 21.2670000 20.8970000 13.6740000 + 33 33 1 0.0000000 9.6900000 6.7650000 0.1950000 + 34 34 1 0.0000000 11.2570000 13.2440000 2.8190000 + 35 35 1 0.0000000 10.7810000 12.7310000 12.1920000 + 36 36 1 0.0000000 16.2630000 7.4100000 1.5360000 + 37 37 1 0.0000000 19.6100000 18.1440000 19.6830000 + 38 38 1 0.0000000 8.1790000 0.1200000 10.1620000 + 39 39 1 0.0000000 17.0520000 20.4210000 15.0450000 + 40 40 1 0.0000000 12.3690000 12.6710000 4.8320000 + 41 41 1 0.0000000 7.8300000 16.6790000 14.2470000 + 42 42 1 0.0000000 1.6790000 9.9500000 1.2660000 + 43 43 1 0.0000000 16.6160000 14.6580000 13.2790000 + 44 44 1 0.0000000 13.7430000 11.9730000 21.5360000 + 45 45 1 0.0000000 5.2590000 15.1850000 9.5720000 + 46 46 1 0.0000000 20.5980000 14.7930000 20.4140000 + 47 47 1 0.0000000 1.5640000 16.8080000 13.0450000 + 48 48 1 0.0000000 21.3670000 11.4610000 20.6420000 + 49 49 1 0.0000000 14.5890000 5.9510000 7.1950000 + 50 50 1 0.0000000 1.0870000 13.5410000 11.3300000 + 51 51 1 0.0000000 6.2040000 4.8970000 16.9420000 + 52 52 1 0.0000000 0.4800000 4.1450000 0.8710000 + 53 53 1 0.0000000 2.0120000 5.7530000 1.8950000 + 54 54 1 0.0000000 9.8460000 19.1320000 7.3060000 + 55 55 1 0.0000000 18.3760000 21.3430000 4.0940000 + 56 56 1 0.0000000 5.2900000 6.5400000 5.3620000 + 57 57 1 0.0000000 1.4110000 6.5750000 4.0580000 + 58 58 1 0.0000000 16.1600000 15.1390000 11.0380000 + 59 59 1 0.0000000 21.0670000 18.3830000 8.6900000 + 60 60 1 0.0000000 18.0250000 17.7750000 1.4340000 + 61 61 1 0.0000000 19.0570000 16.2190000 6.6410000 + 62 62 1 0.0000000 5.1170000 16.5510000 11.5540000 + 63 63 1 0.0000000 14.4810000 7.8720000 12.6320000 + 64 64 1 0.0000000 11.7990000 10.9690000 13.5430000 + 65 65 1 0.0000000 11.2980000 18.5410000 1.5740000 + 66 66 1 0.0000000 16.1280000 19.0390000 19.6440000 + 67 67 1 0.0000000 6.0950000 7.0580000 9.6530000 + 68 68 1 0.0000000 5.3890000 20.2540000 10.7060000 + 69 69 1 0.0000000 17.9160000 18.9070000 21.1540000 + 70 70 1 0.0000000 13.0780000 2.1790000 17.4030000 + 71 71 1 0.0000000 8.0450000 14.3440000 14.0640000 + 72 72 1 0.0000000 14.4380000 6.8780000 14.6950000 + 73 73 1 0.0000000 0.4570000 21.6180000 8.3670000 + 74 74 1 0.0000000 6.4350000 16.9720000 21.7330000 + 75 75 1 0.0000000 8.0530000 4.0310000 20.1860000 + 76 76 1 0.0000000 6.8130000 19.7870000 12.5790000 + 77 77 1 0.0000000 19.0490000 10.8480000 6.0760000 + 78 78 1 0.0000000 2.2540000 7.7370000 0.5320000 + 79 79 1 0.0000000 16.3920000 9.0880000 3.1430000 + 80 80 1 0.0000000 2.3620000 2.5500000 7.5690000 + 81 81 1 0.0000000 16.4560000 18.5670000 3.1120000 + 82 82 1 0.0000000 8.9560000 21.0830000 12.3020000 + 83 83 1 0.0000000 20.5540000 8.9280000 5.9480000 + 84 84 1 0.0000000 13.5930000 8.4890000 16.2370000 + 85 85 1 0.0000000 9.5270000 18.0720000 3.0190000 + 86 86 1 0.0000000 11.3690000 15.3870000 7.1310000 + 87 87 1 0.0000000 8.3670000 13.3960000 11.8610000 + 88 88 1 0.0000000 14.6370000 11.4110000 11.4870000 + 89 89 1 0.0000000 8.4720000 16.0650000 2.4300000 + 90 90 1 0.0000000 8.2360000 5.2200000 18.1710000 + 91 91 1 0.0000000 11.0620000 2.8760000 0.4170000 + 92 92 1 0.0000000 14.0830000 1.3550000 14.0190000 + 93 93 1 0.0000000 20.5600000 4.1900000 19.4660000 + 94 94 1 0.0000000 4.6340000 13.0980000 10.3670000 + 95 95 1 0.0000000 19.9860000 15.5670000 11.7860000 + 96 96 1 0.0000000 21.5070000 4.1860000 14.8350000 + 97 97 1 0.0000000 3.3000000 11.2060000 2.5350000 + 98 98 1 0.0000000 19.2680000 21.0240000 10.9110000 + 99 99 1 0.0000000 12.2370000 19.4650000 19.9000000 + 100 100 1 0.0000000 8.3790000 9.6670000 14.5440000 + 101 101 1 0.0000000 5.4520000 19.1660000 5.6940000 + 102 102 1 0.0000000 15.8720000 15.4140000 0.3070000 + 103 103 1 0.0000000 6.9830000 19.1480000 0.5830000 + 104 104 1 0.0000000 7.9760000 18.3420000 8.5250000 + 105 105 1 0.0000000 13.9710000 6.7570000 1.1860000 + 106 106 1 0.0000000 18.7050000 7.2110000 9.2350000 + 107 107 1 0.0000000 3.2430000 13.6330000 12.1990000 + 108 108 1 0.0000000 1.9830000 10.8340000 5.4640000 + 109 109 1 0.0000000 16.5770000 5.0400000 11.4490000 + 110 110 1 0.0000000 9.5130000 6.2390000 14.3030000 + 111 111 1 0.0000000 14.1990000 4.0910000 16.7750000 + 112 112 1 0.0000000 8.0160000 3.5600000 2.0280000 + 113 113 1 0.0000000 7.9650000 12.1700000 7.8050000 + 114 114 1 0.0000000 0.3770000 0.0320000 15.5780000 + 115 115 1 0.0000000 19.0860000 17.5690000 12.6230000 + 116 116 1 0.0000000 17.2970000 16.8030000 13.9660000 + 117 117 1 0.0000000 6.7180000 10.5880000 19.5790000 + 118 118 1 0.0000000 21.3930000 21.2940000 6.2410000 + 119 119 1 0.0000000 16.0260000 18.7640000 13.6100000 + 120 120 1 0.0000000 3.1880000 2.1990000 18.5690000 + 121 121 1 0.0000000 20.7860000 13.7840000 4.4870000 + 122 122 1 0.0000000 18.3540000 11.7960000 11.0710000 + 123 123 1 0.0000000 19.3210000 0.4960000 5.9630000 + 124 124 1 0.0000000 3.7260000 13.4120000 18.4840000 + 125 125 1 0.0000000 4.4280000 4.9270000 18.4730000 + 126 126 1 0.0000000 2.7040000 21.7660000 15.2940000 + 127 127 1 0.0000000 9.3640000 14.3230000 3.7130000 + 128 128 1 0.0000000 20.5800000 3.3360000 7.9310000 + 129 129 1 0.0000000 2.4060000 4.1320000 17.3120000 + 130 130 1 0.0000000 0.9210000 2.6080000 11.0930000 + 131 131 1 0.0000000 13.7900000 9.5610000 8.2490000 + 132 132 1 0.0000000 5.5210000 8.6760000 2.5590000 + 133 133 1 0.0000000 11.1320000 11.1160000 6.1310000 + 134 134 1 0.0000000 1.6180000 6.5650000 10.7690000 + 135 135 1 0.0000000 21.0480000 17.3880000 3.1250000 + 136 136 1 0.0000000 2.5950000 13.3430000 3.3870000 + 137 137 1 0.0000000 1.8600000 4.7830000 14.1190000 + 138 138 1 0.0000000 1.2420000 12.9340000 9.0760000 + 139 139 1 0.0000000 2.2650000 8.2300000 7.4350000 + 140 140 1 0.0000000 10.9360000 17.8140000 10.9520000 + 141 141 1 0.0000000 10.3160000 13.8030000 14.5060000 + 142 142 1 0.0000000 11.0500000 2.5760000 12.8090000 + 143 143 1 0.0000000 18.3430000 15.3950000 10.0190000 + 144 144 1 0.0000000 8.2990000 0.3320000 5.4980000 + 145 145 1 0.0000000 17.9730000 3.4330000 17.4260000 + 146 146 1 0.0000000 0.8080000 7.5530000 20.4740000 + 147 147 1 0.0000000 20.6320000 14.4730000 6.7080000 + 148 148 1 0.0000000 19.3400000 2.8450000 5.9340000 + 149 149 1 0.0000000 5.2100000 0.9290000 6.2580000 + 150 150 1 0.0000000 8.6370000 4.0920000 9.2870000 + 151 151 1 0.0000000 16.5730000 2.0050000 1.7720000 + 152 152 1 0.0000000 14.6570000 14.1440000 14.4910000 + 153 153 1 0.0000000 11.1610000 6.0610000 15.8870000 + 154 154 1 0.0000000 3.8100000 4.2040000 2.1350000 + 155 155 1 0.0000000 18.6920000 11.8180000 18.5170000 + 156 156 1 0.0000000 20.4240000 10.6340000 10.7960000 + 157 157 1 0.0000000 8.9050000 9.9220000 20.2310000 + 158 158 1 0.0000000 7.7940000 19.5410000 2.7410000 + 159 159 1 0.0000000 2.7600000 18.2100000 9.0140000 + 160 160 1 0.0000000 11.7480000 5.0280000 4.3170000 + 161 161 1 0.0000000 20.6470000 3.0010000 2.1470000 + 162 162 1 0.0000000 6.5680000 11.9510000 11.1410000 + 163 163 1 0.0000000 18.0300000 5.6700000 13.1650000 + 164 164 1 0.0000000 15.8950000 17.4810000 17.7940000 + 165 165 1 0.0000000 0.6840000 12.2180000 4.0930000 + 166 166 1 0.0000000 0.9170000 0.0080000 0.9710000 + 167 167 1 0.0000000 1.5850000 18.4470000 16.1470000 + 168 168 1 0.0000000 13.1970000 2.0830000 5.6040000 + 169 169 1 0.0000000 13.4220000 1.6690000 19.6280000 + 170 170 1 0.0000000 7.2980000 15.5410000 6.4330000 + 171 171 1 0.0000000 11.8930000 0.1240000 5.2450000 + 172 172 1 0.0000000 21.5410000 5.4260000 7.3690000 + 173 173 1 0.0000000 6.2310000 17.4900000 7.1340000 + 174 174 1 0.0000000 20.3880000 18.7320000 14.2000000 + 175 175 1 0.0000000 15.0410000 20.5060000 3.2370000 + 176 176 1 0.0000000 19.8180000 7.0070000 7.1800000 + 177 177 1 0.0000000 8.4660000 2.7180000 5.7470000 + 178 178 1 0.0000000 5.4480000 10.4180000 6.1220000 + 179 179 1 0.0000000 10.8570000 0.2910000 3.1650000 + 180 180 1 0.0000000 7.1820000 12.9370000 19.5560000 + 181 181 1 0.0000000 21.6620000 11.8360000 12.5450000 + 182 182 1 0.0000000 10.9080000 11.2050000 1.6360000 + 183 183 1 0.0000000 11.2840000 8.4420000 16.6070000 + 184 184 1 0.0000000 8.0040000 7.5690000 15.4890000 + 185 185 1 0.0000000 8.0790000 6.2840000 8.6400000 + 186 186 1 0.0000000 18.9520000 12.1530000 4.0530000 + 187 187 1 0.0000000 10.3010000 12.0820000 8.1320000 + 188 188 1 0.0000000 14.4560000 11.6780000 4.7170000 + 189 189 1 0.0000000 7.1020000 21.2750000 15.8180000 + 190 190 1 0.0000000 13.1170000 20.7170000 9.0870000 + 191 191 1 0.0000000 5.3560000 2.2610000 12.5060000 + 192 192 1 0.0000000 17.3690000 11.1000000 2.4870000 + 193 193 1 0.0000000 15.9510000 5.0030000 20.2280000 + 194 194 1 0.0000000 3.3320000 11.8950000 8.8170000 + 195 195 1 0.0000000 8.2450000 1.7100000 19.8310000 + 196 196 1 0.0000000 9.0600000 15.9380000 18.2990000 + 197 197 1 0.0000000 10.3120000 12.4780000 16.5400000 + 198 198 1 0.0000000 21.2690000 2.1440000 16.1630000 + 199 199 1 0.0000000 20.7920000 11.3890000 2.6870000 + 200 200 1 0.0000000 5.5190000 10.8650000 12.9180000 + 201 201 1 0.0000000 13.1600000 14.6530000 5.7980000 + 202 202 1 0.0000000 9.4110000 4.0280000 3.9640000 + 203 203 1 0.0000000 10.1160000 21.3800000 6.7070000 + 204 204 1 0.0000000 18.8050000 17.5440000 8.7540000 + 205 205 1 0.0000000 0.2690000 20.1700000 17.2400000 + 206 206 1 0.0000000 14.6190000 13.4340000 10.3480000 + 207 207 1 0.0000000 14.9800000 3.6520000 2.2770000 + 208 208 1 0.0000000 10.4210000 1.4390000 14.8540000 + 209 209 1 0.0000000 2.8950000 8.5990000 11.0640000 + 210 210 1 0.0000000 8.3350000 0.6070000 14.2020000 + 211 211 1 0.0000000 5.6790000 2.9730000 15.7800000 + 212 212 1 0.0000000 7.9000000 8.2920000 21.6460000 + 213 213 1 0.0000000 1.7820000 17.8720000 5.4810000 + 214 214 1 0.0000000 7.1130000 2.5790000 13.9770000 + 215 215 1 0.0000000 14.4580000 4.6660000 0.2210000 + 216 216 1 0.0000000 2.6400000 9.9660000 17.7570000 + 217 217 1 0.0000000 12.9280000 10.2110000 10.3600000 + 218 218 1 0.0000000 0.5090000 2.0800000 8.8230000 + 219 219 1 0.0000000 0.9650000 20.6540000 11.9240000 + 220 220 1 0.0000000 19.5740000 21.0310000 2.1230000 + 221 221 1 0.0000000 18.6770000 7.8820000 12.9890000 + 222 222 1 0.0000000 17.1700000 3.9160000 5.7110000 + 223 223 1 0.0000000 7.0920000 12.0700000 1.6960000 + 224 224 1 0.0000000 2.6840000 17.0880000 1.3490000 + 225 225 1 0.0000000 5.4860000 16.7240000 19.5970000 + 226 226 1 0.0000000 16.3220000 3.8420000 15.8790000 + 227 227 1 0.0000000 3.8940000 2.4920000 0.4900000 + 228 228 1 0.0000000 13.2430000 3.5150000 13.0570000 + 229 229 1 0.0000000 13.3010000 21.5940000 12.5150000 + 230 230 1 0.0000000 4.9010000 11.9630000 0.9870000 + 231 231 1 0.0000000 12.6700000 14.8980000 18.4670000 + 232 232 1 0.0000000 6.4220000 6.6170000 3.2980000 + 233 233 1 0.0000000 16.6360000 5.9910000 15.0630000 + 234 234 1 0.0000000 17.9000000 15.3980000 1.6090000 + 235 235 1 0.0000000 18.1580000 0.8480000 9.7210000 + 236 236 1 0.0000000 20.2850000 4.8230000 12.9090000 + 237 237 1 0.0000000 1.6610000 2.7360000 5.3350000 + 238 238 1 0.0000000 5.8340000 0.9980000 16.9740000 + 239 239 1 0.0000000 9.0090000 7.7870000 5.7310000 + 240 240 1 0.0000000 16.1890000 4.3150000 7.8490000 + 241 241 1 0.0000000 16.5840000 8.9600000 12.9530000 + 242 242 1 0.0000000 4.8520000 10.4780000 21.0310000 + 243 243 1 0.0000000 2.7810000 16.7740000 17.2520000 + 244 244 1 0.0000000 19.7990000 10.0200000 15.9170000 + 245 245 1 0.0000000 3.1690000 7.6710000 5.2800000 + 246 246 1 0.0000000 15.1980000 2.3520000 8.6870000 + 247 247 1 0.0000000 16.3130000 2.2040000 14.2110000 + 248 248 1 0.0000000 6.3140000 2.9350000 6.7010000 + 249 249 1 0.0000000 8.2590000 4.5060000 13.2730000 + 250 250 1 0.0000000 13.9300000 18.2210000 14.4470000 + 251 251 1 0.0000000 20.2210000 7.9620000 14.8160000 + 252 252 1 0.0000000 1.6700000 11.5910000 21.3490000 + 253 253 1 0.0000000 11.2380000 16.3450000 17.3670000 + 254 254 1 0.0000000 2.0800000 20.2850000 2.3410000 + 255 255 1 0.0000000 13.5570000 16.5190000 4.3840000 + 256 256 1 0.0000000 7.4220000 19.6120000 18.9900000 + 257 257 1 0.0000000 12.9300000 16.8740000 2.1540000 + 258 258 1 0.0000000 14.8300000 17.0150000 10.5830000 + 259 259 1 0.0000000 9.9680000 16.3050000 20.5360000 + 260 260 1 0.0000000 20.9510000 14.9180000 15.5360000 + 261 261 1 0.0000000 21.2710000 0.7830000 2.5700000 + 262 262 1 0.0000000 7.5010000 11.4110000 5.6070000 + 263 263 1 0.0000000 15.1820000 11.1410000 6.9920000 + 264 264 1 0.0000000 12.3430000 6.8350000 2.9520000 + 265 265 1 0.0000000 15.6910000 17.3040000 4.9430000 + 266 266 1 0.0000000 6.2450000 1.4930000 10.4630000 + 267 267 1 0.0000000 15.3140000 20.7570000 16.6390000 + 268 268 1 0.0000000 18.2310000 18.8700000 10.8220000 + 269 269 1 0.0000000 19.9080000 8.2790000 11.0020000 + 270 270 1 0.0000000 16.2580000 5.0600000 3.6820000 + 271 271 1 0.0000000 3.6660000 15.6980000 13.3000000 + 272 272 1 0.0000000 21.3440000 9.2620000 2.0490000 + 273 273 1 0.0000000 21.6340000 20.9700000 20.9670000 + 274 274 1 0.0000000 20.4570000 2.7200000 11.7840000 + 275 275 1 0.0000000 4.3450000 15.9260000 15.6130000 + 276 276 1 0.0000000 18.5090000 3.3140000 1.1410000 + 277 277 1 0.0000000 0.4070000 15.7920000 11.2970000 + 278 278 1 0.0000000 13.3440000 8.1980000 4.5520000 + 279 279 1 0.0000000 8.5380000 21.6840000 3.2560000 + 280 280 1 0.0000000 2.2890000 0.7680000 11.6890000 + 281 281 1 0.0000000 21.5990000 18.8900000 6.4050000 + 282 282 1 0.0000000 14.9140000 7.5570000 8.8670000 + 283 283 1 0.0000000 21.3690000 18.6450000 21.2590000 + 284 284 1 0.0000000 10.9470000 5.8950000 10.8840000 + 285 285 1 0.0000000 2.6280000 15.7990000 6.4350000 + 286 286 1 0.0000000 11.9940000 15.1200000 20.8540000 + 287 287 1 0.0000000 16.6450000 10.2270000 10.9850000 + 288 288 1 0.0000000 13.0310000 2.8900000 9.3200000 + 289 289 1 0.0000000 12.4260000 19.8280000 13.6940000 + 290 290 1 0.0000000 19.8890000 19.6500000 17.8410000 + 291 291 1 0.0000000 4.0230000 9.6810000 4.2830000 + 292 292 1 0.0000000 2.6590000 21.3600000 4.2810000 + 293 293 1 0.0000000 6.4930000 3.2770000 9.0110000 + 294 294 1 0.0000000 21.3560000 20.3330000 10.0560000 + 295 295 1 0.0000000 14.3030000 20.6610000 0.9740000 + 296 296 1 0.0000000 4.4890000 8.4620000 0.4180000 + 297 297 1 0.0000000 6.5630000 7.5730000 11.8490000 + 298 298 1 0.0000000 3.4090000 1.4420000 13.6640000 + 299 299 1 0.0000000 15.6340000 1.9640000 5.3770000 + 300 300 1 0.0000000 11.9210000 0.8170000 9.6710000 + 301 301 1 0.0000000 20.9660000 9.2330000 20.1270000 + 302 302 1 0.0000000 1.6280000 6.2090000 8.4340000 + 303 303 1 0.0000000 0.5530000 9.8060000 7.0560000 + 304 304 1 0.0000000 11.5710000 18.9280000 8.9830000 + 305 305 1 0.0000000 4.2490000 7.9910000 14.8160000 + 306 306 1 0.0000000 19.7300000 12.4900000 7.6500000 + 307 307 1 0.0000000 10.8450000 14.1880000 9.0020000 + 308 308 1 0.0000000 10.8070000 11.1620000 10.2560000 + 309 309 1 0.0000000 4.7040000 8.6980000 12.6030000 + 310 310 1 0.0000000 3.7570000 12.0590000 6.5220000 + 311 311 1 0.0000000 9.7910000 2.9010000 7.6620000 + 312 312 1 0.0000000 3.7810000 14.0810000 5.2770000 + 313 313 1 0.0000000 4.0640000 19.1000000 1.8260000 + 314 314 1 0.0000000 21.7520000 10.6160000 14.7710000 + 315 315 1 0.0000000 1.3090000 11.5200000 16.3780000 + 316 316 1 0.0000000 5.1840000 20.6560000 0.4260000 + 317 317 1 0.0000000 10.7630000 2.3920000 17.0100000 + 318 318 1 0.0000000 4.7970000 15.9920000 1.2450000 + 319 319 1 0.0000000 11.1370000 0.4590000 11.8330000 + 320 320 1 0.0000000 14.5870000 13.6170000 1.1610000 + 321 321 1 0.0000000 9.8660000 0.7940000 8.6450000 + 322 322 1 0.0000000 17.7650000 19.2430000 7.2990000 + 323 323 1 0.0000000 6.0610000 1.2430000 19.3000000 + 324 324 1 0.0000000 18.2200000 12.8760000 13.2170000 + 325 325 1 0.0000000 18.0460000 13.1700000 9.1450000 + 326 326 1 0.0000000 3.3530000 3.3130000 15.2040000 + 327 327 1 0.0000000 10.4090000 19.4890000 16.3660000 + 328 328 1 0.0000000 15.6710000 1.1260000 19.9260000 + 329 329 1 0.0000000 10.8900000 7.3650000 7.1060000 + 330 330 1 0.0000000 13.4480000 20.2870000 5.0130000 + 331 331 1 0.0000000 16.0530000 0.3050000 0.2340000 + 332 332 1 0.0000000 9.8430000 17.8410000 14.6670000 + 333 333 1 0.0000000 13.0150000 10.2370000 1.1400000 + 334 334 1 0.0000000 4.2090000 16.6330000 8.0040000 + 335 335 1 0.0000000 4.5530000 4.3630000 11.8090000 + 336 336 1 0.0000000 12.4370000 18.2310000 5.4180000 + 337 337 1 0.0000000 4.6660000 4.4220000 5.9770000 + 338 338 1 0.0000000 9.5670000 9.6790000 2.7600000 + 339 339 1 0.0000000 17.6640000 17.0250000 16.2770000 + 340 340 1 0.0000000 20.3640000 13.8280000 13.4210000 + 341 341 1 0.0000000 10.0140000 7.4130000 9.2700000 + 342 342 1 0.0000000 2.1350000 7.0370000 14.8450000 + 343 343 1 0.0000000 10.1280000 17.9060000 5.2690000 + 344 344 1 0.0000000 9.9640000 11.7180000 21.3790000 + 345 345 1 0.0000000 3.9300000 18.4910000 10.9740000 + 346 346 1 0.0000000 4.4370000 0.9780000 3.9700000 + 347 347 1 0.0000000 3.3540000 11.6180000 13.2880000 + 348 348 1 0.0000000 10.1490000 8.5100000 18.7440000 + 349 349 1 0.0000000 20.0030000 12.0850000 0.6000000 + 350 350 1 0.0000000 8.1370000 7.5880000 17.8300000 + 351 351 1 0.0000000 4.9940000 4.9580000 9.5900000 + 352 352 1 0.0000000 5.3170000 14.3610000 19.8350000 + 353 353 1 0.0000000 9.3030000 10.0320000 5.0540000 + 354 354 1 0.0000000 15.9060000 19.0210000 11.2850000 + 355 355 1 0.0000000 4.7750000 3.1100000 20.1740000 + 356 356 1 0.0000000 12.3120000 9.1080000 6.4970000 + 357 357 1 0.0000000 10.4810000 4.6620000 17.6350000 + 358 358 1 0.0000000 4.7080000 13.6970000 16.3300000 + 359 359 1 0.0000000 12.2970000 5.5490000 6.5760000 + 360 360 1 0.0000000 17.9900000 5.6590000 1.9370000 + 361 361 1 0.0000000 15.7760000 13.0220000 8.3090000 + 362 362 1 0.0000000 17.0960000 9.8020000 6.8980000 + 363 363 1 0.0000000 14.4040000 20.5780000 7.1330000 + 364 364 1 0.0000000 10.5700000 7.4740000 12.5610000 + 365 365 1 0.0000000 7.1880000 17.4800000 12.1560000 + 366 366 1 0.0000000 19.2640000 6.6050000 0.0900000 + 367 367 1 0.0000000 2.4860000 20.3860000 7.9620000 + 368 368 1 0.0000000 1.6540000 17.4650000 21.0330000 + 369 369 1 0.0000000 0.8570000 14.9180000 7.7750000 + 370 370 1 0.0000000 15.6360000 3.0200000 12.0780000 + 371 371 1 0.0000000 20.9520000 6.0750000 16.1620000 + 372 372 1 0.0000000 6.5150000 10.9720000 15.0530000 + 373 373 1 0.0000000 1.6150000 2.1220000 0.1040000 + 374 374 1 0.0000000 12.4880000 14.7040000 1.3780000 + 375 375 1 0.0000000 1.8720000 14.8200000 18.2130000 + 376 376 1 0.0000000 1.3840000 6.3060000 16.9560000 + 377 377 1 0.0000000 13.1420000 8.3550000 21.5020000 + 378 378 1 0.0000000 10.3950000 19.1540000 12.7720000 + 379 379 1 0.0000000 18.9350000 15.8660000 19.2180000 + 380 380 1 0.0000000 19.6110000 0.3890000 20.4600000 + 381 381 1 0.0000000 1.6460000 14.9430000 1.9780000 + 382 382 1 0.0000000 16.9420000 8.7780000 9.0500000 + 383 383 1 0.0000000 15.0770000 11.3050000 19.7190000 + 384 384 1 0.0000000 6.2370000 17.3890000 15.8170000 + 385 385 1 0.0000000 14.6890000 16.8390000 8.2540000 + 386 386 1 0.0000000 5.9660000 6.4540000 15.1720000 + 387 387 1 0.0000000 6.1100000 4.8320000 21.2820000 + 388 388 1 0.0000000 5.9710000 14.6570000 4.7110000 + 389 389 1 0.0000000 3.1780000 19.7080000 5.8410000 + 390 390 1 0.0000000 5.7600000 19.5340000 14.8080000 + 391 391 1 0.0000000 18.1190000 11.5110000 15.1550000 + 392 392 1 0.0000000 17.0450000 3.0230000 19.5700000 + 393 393 1 0.0000000 11.7520000 21.8180000 19.7610000 + 394 394 1 0.0000000 15.5870000 18.5610000 6.9700000 + 395 395 1 0.0000000 6.0680000 8.8370000 18.0920000 + 396 396 1 0.0000000 14.2730000 18.8060000 21.1250000 + 397 397 1 0.0000000 14.8640000 7.7480000 18.0510000 + 398 398 1 0.0000000 7.1970000 14.3360000 8.4160000 + 399 399 1 0.0000000 12.4080000 8.9750000 12.3640000 + 400 400 1 0.0000000 15.7690000 0.5910000 7.2330000 + 401 401 1 0.0000000 14.1880000 18.6730000 16.7170000 + 402 402 1 0.0000000 0.1070000 17.0650000 14.8780000 + 403 403 1 0.0000000 1.2690000 21.0730000 19.1580000 + 404 404 1 0.0000000 8.3320000 15.5390000 0.1550000 + 405 405 1 0.0000000 3.4890000 20.2250000 18.9410000 + 406 406 1 0.0000000 16.7760000 7.8120000 16.6050000 + 407 407 1 0.0000000 0.5070000 4.7570000 5.2510000 + 408 408 1 0.0000000 19.1810000 3.0200000 9.7780000 + 409 409 1 0.0000000 4.7160000 9.7900000 16.3110000 + 410 410 1 0.0000000 2.4040000 18.9600000 12.6390000 + 411 411 1 0.0000000 3.3380000 4.6500000 7.9680000 + 412 412 1 0.0000000 17.7990000 4.9620000 9.4940000 + 413 413 1 0.0000000 12.7390000 16.3390000 11.5840000 + 414 414 1 0.0000000 17.5550000 6.7730000 20.3200000 + 415 415 1 0.0000000 14.1770000 9.8840000 3.2060000 + 416 416 1 0.0000000 14.4790000 10.5810000 15.6890000 + 417 417 1 0.0000000 14.7570000 21.0200000 10.8010000 + 418 418 1 0.0000000 19.6820000 0.5930000 12.8140000 + 419 419 1 0.0000000 8.6600000 0.3420000 21.6710000 + 420 420 1 0.0000000 9.6300000 4.0130000 11.4620000 + 421 421 1 0.0000000 21.1990000 7.8220000 3.8780000 + 422 422 1 0.0000000 1.0220000 15.3220000 20.3160000 + 423 423 1 0.0000000 19.5230000 9.5210000 18.2400000 + 424 424 1 0.0000000 6.0420000 4.8470000 1.8140000 + 425 425 1 0.0000000 19.0970000 2.7310000 20.7130000 + 426 426 1 0.0000000 20.7220000 12.9310000 18.9570000 + 427 427 1 0.0000000 12.0420000 5.2830000 19.3670000 + 428 428 1 0.0000000 12.3510000 14.1340000 10.8070000 + 429 429 1 0.0000000 0.6760000 0.6980000 4.6080000 + 430 430 1 0.0000000 17.9010000 21.6070000 7.6530000 + 431 431 1 0.0000000 12.9910000 4.6940000 10.9090000 + 432 432 1 0.0000000 4.1650000 0.3790000 10.2450000 + 433 433 1 0.0000000 11.0350000 2.5880000 2.7230000 + 434 434 1 0.0000000 0.8260000 16.8030000 9.2410000 + 435 435 1 0.0000000 1.2930000 1.5320000 19.6910000 + 436 436 1 0.0000000 3.6360000 0.6300000 7.9720000 + 437 437 1 0.0000000 18.7690000 21.6650000 18.3160000 + 438 438 1 0.0000000 15.9900000 1.2130000 10.5660000 + 439 439 1 0.0000000 3.6880000 0.2170000 17.3680000 + 440 440 1 0.0000000 15.4550000 13.7970000 16.7760000 + 441 441 1 0.0000000 13.6260000 0.3920000 16.0690000 + 442 442 1 0.0000000 2.2090000 7.7760000 18.5900000 + 443 443 1 0.0000000 7.5390000 1.2670000 1.6990000 + 444 444 1 0.0000000 5.8870000 7.1350000 20.9610000 + 445 445 1 0.0000000 3.5460000 9.4970000 8.9750000 + 446 446 1 0.0000000 1.7030000 10.1450000 12.4300000 + 447 447 1 0.0000000 4.5220000 7.2320000 19.0140000 + 448 448 1 0.0000000 12.0790000 18.5320000 17.7390000 + 449 449 1 0.0000000 11.8150000 12.7440000 20.4040000 + 450 450 1 0.0000000 14.1450000 16.3300000 20.6400000 + 451 451 1 0.0000000 13.9790000 11.9100000 13.7820000 + 452 452 1 0.0000000 5.7860000 9.0870000 8.2180000 + 453 453 1 0.0000000 5.7610000 18.5920000 3.4730000 + 454 454 1 0.0000000 17.1860000 12.2100000 20.2580000 + 455 455 1 0.0000000 19.9590000 17.8190000 5.1360000 + 456 456 1 0.0000000 17.0590000 15.4900000 5.5810000 + 457 457 1 0.0000000 3.6710000 3.1920000 4.2290000 + 458 458 1 0.0000000 9.3110000 4.4320000 0.2320000 + 459 459 1 0.0000000 7.2900000 10.5480000 9.3640000 + 460 460 1 0.0000000 3.1990000 11.3340000 19.5640000 + 461 461 1 0.0000000 18.7960000 19.0310000 15.8960000 + 462 462 1 0.0000000 16.4530000 21.1730000 18.6370000 + 463 463 1 0.0000000 19.0360000 1.4790000 16.6070000 + 464 464 1 0.0000000 15.1190000 6.7220000 5.0610000 + 465 465 1 0.0000000 14.6980000 6.3460000 10.8900000 + 466 466 1 0.0000000 9.5270000 15.6660000 5.6890000 + 467 467 1 0.0000000 9.8670000 0.7250000 18.4290000 + 468 468 1 0.0000000 3.5070000 11.8220000 15.5670000 + 469 469 1 0.0000000 5.2170000 0.8530000 1.6550000 + 470 470 1 0.0000000 14.2830000 11.9310000 17.5860000 + 471 471 1 0.0000000 21.4650000 11.2840000 8.7140000 + 472 472 1 0.0000000 0.2700000 13.5140000 17.1240000 + 473 473 1 0.0000000 8.7330000 20.7300000 17.4130000 + 474 474 1 0.0000000 7.4140000 12.9760000 3.8660000 + 475 475 1 0.0000000 8.5520000 8.7210000 12.3480000 + 476 476 1 0.0000000 7.4770000 9.7280000 1.7090000 + 477 477 1 0.0000000 16.9200000 14.6800000 20.0740000 + 478 478 1 0.0000000 6.5920000 20.9910000 6.6400000 + 479 479 1 0.0000000 18.3870000 7.4290000 18.2380000 + 480 480 1 0.0000000 21.2320000 15.1360000 2.5810000 + 481 481 1 0.0000000 16.7390000 8.6780000 21.4380000 + 482 482 1 0.0000000 18.2260000 6.2380000 5.6140000 + 483 483 1 0.0000000 12.7550000 3.5820000 20.8720000 + 484 484 1 0.0000000 14.8870000 9.0010000 20.0300000 + 485 485 1 0.0000000 6.1970000 16.3000000 3.0880000 + 486 486 1 0.0000000 6.9450000 13.1810000 15.8140000 + 487 487 1 0.0000000 20.1770000 18.7700000 1.5020000 + 488 488 1 0.0000000 19.8750000 14.4220000 0.7710000 + 489 489 1 0.0000000 13.0770000 5.0280000 14.9330000 + 490 490 1 0.0000000 10.9540000 0.5380000 0.0170000 + 491 491 1 0.0000000 0.3310000 3.0520000 18.1720000 + 492 492 1 0.0000000 8.8200000 14.8310000 10.0110000 + 493 493 1 0.0000000 6.9570000 20.3870000 8.9230000 + 494 494 1 0.0000000 21.4900000 6.8560000 12.0490000 + 495 495 1 0.0000000 8.1550000 13.1990000 21.7210000 + 496 496 1 0.0000000 2.1970000 4.5290000 11.8290000 + 497 497 1 0.0000000 14.2880000 5.5560000 18.5960000 + 498 498 1 0.0000000 15.0910000 15.4110000 18.5470000 + 499 499 1 0.0000000 18.9760000 15.1930000 16.8970000 + 500 500 1 0.0000000 19.4100000 5.3490000 17.7540000 + 501 501 1 0.0000000 0.5430000 8.3990000 13.7700000 + 502 502 1 0.0000000 18.0770000 19.1690000 4.8770000 + 503 503 1 0.0000000 3.3760000 17.8650000 19.2940000 + 504 504 1 0.0000000 16.3760000 0.5870000 3.6340000 + 505 505 1 0.0000000 10.4990000 18.5190000 21.1770000 + 506 506 1 0.0000000 15.7320000 12.7570000 3.0200000 + 507 507 1 0.0000000 16.9190000 8.1780000 5.2430000 + 508 508 1 0.0000000 6.9450000 7.4210000 6.8040000 + 509 509 1 0.0000000 11.6120000 21.2610000 15.3620000 + 510 510 1 0.0000000 18.0500000 0.6840000 14.5470000 + 511 511 1 0.0000000 20.4340000 4.0240000 4.2040000 + 512 512 1 0.0000000 18.0190000 10.7210000 0.2160000 + diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_216.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_216.lmp new file mode 100755 index 0000000000..893d75e69b --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_216.lmp @@ -0,0 +1,238 @@ +LAMMPS description + + 216 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + + 0.0000000 16.293000 xlo xhi + 0.0000000 16.293000 ylo yhi + 0.0000000 16.293000 zlo zhi + + Atoms + + 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 + 2 2 1 0.0000000 0.0000000 2.7160000 2.7160000 + 3 3 1 0.0000000 2.7160000 2.7160000 0.0000000 + 4 4 1 0.0000000 2.7160000 0.0000000 2.7160000 + 5 5 1 0.0000000 4.0730000 1.3580000 4.0730000 + 6 6 1 0.0000000 1.3580000 1.3580000 1.3580000 + 7 7 1 0.0000000 1.3580000 4.0730000 4.0730000 + 8 8 1 0.0000000 4.0730000 4.0730000 1.3580000 + 9 9 1 0.0000000 0.0000000 0.0000000 5.4310000 + 10 10 1 0.0000000 0.0000000 2.7160000 8.1460000 + 11 11 1 0.0000000 2.7160000 2.7160000 5.4310000 + 12 12 1 0.0000000 2.7160000 0.0000000 8.1460000 + 13 13 1 0.0000000 4.0730000 1.3580000 9.5040000 + 14 14 1 0.0000000 1.3580000 1.3580000 6.7890000 + 15 15 1 0.0000000 1.3580000 4.0730000 9.5040000 + 16 16 1 0.0000000 4.0730000 4.0730000 6.7890000 + 17 17 1 0.0000000 0.0000000 0.0000000 10.8620000 + 18 18 1 0.0000000 0.0000000 2.7160000 13.5780000 + 19 19 1 0.0000000 2.7160000 2.7160000 10.8620000 + 20 20 1 0.0000000 2.7160000 0.0000000 13.5780000 + 21 21 1 0.0000000 4.0730000 1.3580000 14.9350000 + 22 22 1 0.0000000 1.3580000 1.3580000 12.2200000 + 23 23 1 0.0000000 1.3580000 4.0730000 14.9350000 + 24 24 1 0.0000000 4.0730000 4.0730000 12.2200000 + 25 25 1 0.0000000 0.0000000 5.4310000 0.0000000 + 26 26 1 0.0000000 0.0000000 8.1460000 2.7160000 + 27 27 1 0.0000000 2.7160000 8.1460000 0.0000000 + 28 28 1 0.0000000 2.7160000 5.4310000 2.7160000 + 29 29 1 0.0000000 4.0730000 6.7890000 4.0730000 + 30 30 1 0.0000000 1.3580000 6.7890000 1.3580000 + 31 31 1 0.0000000 1.3580000 9.5040000 4.0730000 + 32 32 1 0.0000000 4.0730000 9.5040000 1.3580000 + 33 33 1 0.0000000 0.0000000 5.4310000 5.4310000 + 34 34 1 0.0000000 0.0000000 8.1460000 8.1460000 + 35 35 1 0.0000000 2.7160000 8.1460000 5.4310000 + 36 36 1 0.0000000 2.7160000 5.4310000 8.1460000 + 37 37 1 0.0000000 4.0730000 6.7890000 9.5040000 + 38 38 1 0.0000000 1.3580000 6.7890000 6.7890000 + 39 39 1 0.0000000 1.3580000 9.5040000 9.5040000 + 40 40 1 0.0000000 4.0730000 9.5040000 6.7890000 + 41 41 1 0.0000000 0.0000000 5.4310000 10.8620000 + 42 42 1 0.0000000 0.0000000 8.1460000 13.5780000 + 43 43 1 0.0000000 2.7160000 8.1460000 10.8620000 + 44 44 1 0.0000000 2.7160000 5.4310000 13.5780000 + 45 45 1 0.0000000 4.0730000 6.7890000 14.9350000 + 46 46 1 0.0000000 1.3580000 6.7890000 12.2200000 + 47 47 1 0.0000000 1.3580000 9.5040000 14.9350000 + 48 48 1 0.0000000 4.0730000 9.5040000 12.2200000 + 49 49 1 0.0000000 0.0000000 10.8620000 0.0000000 + 50 50 1 0.0000000 0.0000000 13.5780000 2.7160000 + 51 51 1 0.0000000 2.7160000 13.5780000 0.0000000 + 52 52 1 0.0000000 2.7160000 10.8620000 2.7160000 + 53 53 1 0.0000000 4.0730000 12.2200000 4.0730000 + 54 54 1 0.0000000 1.3580000 12.2200000 1.3580000 + 55 55 1 0.0000000 1.3580000 14.9350000 4.0730000 + 56 56 1 0.0000000 4.0730000 14.9350000 1.3580000 + 57 57 1 0.0000000 0.0000000 10.8620000 5.4310000 + 58 58 1 0.0000000 0.0000000 13.5780000 8.1460000 + 59 59 1 0.0000000 2.7160000 13.5780000 5.4310000 + 60 60 1 0.0000000 2.7160000 10.8620000 8.1460000 + 61 61 1 0.0000000 4.0730000 12.2200000 9.5040000 + 62 62 1 0.0000000 1.3580000 12.2200000 6.7890000 + 63 63 1 0.0000000 1.3580000 14.9350000 9.5040000 + 64 64 1 0.0000000 4.0730000 14.9350000 6.7890000 + 65 65 1 0.0000000 0.0000000 10.8620000 10.8620000 + 66 66 1 0.0000000 0.0000000 13.5780000 13.5780000 + 67 67 1 0.0000000 2.7160000 13.5780000 10.8620000 + 68 68 1 0.0000000 2.7160000 10.8620000 13.5780000 + 69 69 1 0.0000000 4.0730000 12.2200000 14.9350000 + 70 70 1 0.0000000 1.3580000 12.2200000 12.2200000 + 71 71 1 0.0000000 1.3580000 14.9350000 14.9350000 + 72 72 1 0.0000000 4.0730000 14.9350000 12.2200000 + 73 73 1 0.0000000 5.4310000 0.0000000 0.0000000 + 74 74 1 0.0000000 5.4310000 2.7160000 2.7160000 + 75 75 1 0.0000000 8.1460000 2.7160000 0.0000000 + 76 76 1 0.0000000 8.1460000 0.0000000 2.7160000 + 77 77 1 0.0000000 9.5040000 1.3580000 4.0730000 + 78 78 1 0.0000000 6.7890000 1.3580000 1.3580000 + 79 79 1 0.0000000 6.7890000 4.0730000 4.0730000 + 80 80 1 0.0000000 9.5040000 4.0730000 1.3580000 + 81 81 1 0.0000000 5.4310000 0.0000000 5.4310000 + 82 82 1 0.0000000 5.4310000 2.7160000 8.1460000 + 83 83 1 0.0000000 8.1460000 2.7160000 5.4310000 + 84 84 1 0.0000000 8.1460000 0.0000000 8.1460000 + 85 85 1 0.0000000 9.5040000 1.3580000 9.5040000 + 86 86 1 0.0000000 6.7890000 1.3580000 6.7890000 + 87 87 1 0.0000000 6.7890000 4.0730000 9.5040000 + 88 88 1 0.0000000 9.5040000 4.0730000 6.7890000 + 89 89 1 0.0000000 5.4310000 0.0000000 10.8620000 + 90 90 1 0.0000000 5.4310000 2.7160000 13.5780000 + 91 91 1 0.0000000 8.1460000 2.7160000 10.8620000 + 92 92 1 0.0000000 8.1460000 0.0000000 13.5780000 + 93 93 1 0.0000000 9.5040000 1.3580000 14.9350000 + 94 94 1 0.0000000 6.7890000 1.3580000 12.2200000 + 95 95 1 0.0000000 6.7890000 4.0730000 14.9350000 + 96 96 1 0.0000000 9.5040000 4.0730000 12.2200000 + 97 97 1 0.0000000 5.4310000 5.4310000 0.0000000 + 98 98 1 0.0000000 5.4310000 8.1460000 2.7160000 + 99 99 1 0.0000000 8.1460000 8.1460000 0.0000000 + 100 100 1 0.0000000 8.1460000 5.4310000 2.7160000 + 101 101 1 0.0000000 9.5040000 6.7890000 4.0730000 + 102 102 1 0.0000000 6.7890000 6.7890000 1.3580000 + 103 103 1 0.0000000 6.7890000 9.5040000 4.0730000 + 104 104 1 0.0000000 9.5040000 9.5040000 1.3580000 + 105 105 1 0.0000000 5.4310000 5.4310000 5.4310000 + 106 106 1 0.0000000 5.4310000 8.1460000 8.1460000 + 107 107 1 0.0000000 8.1460000 8.1460000 5.4310000 + 108 108 1 0.0000000 8.1460000 5.4310000 8.1460000 + 109 109 1 0.0000000 9.5040000 6.7890000 9.5040000 + 110 110 1 0.0000000 6.7890000 6.7890000 6.7890000 + 111 111 1 0.0000000 6.7890000 9.5040000 9.5040000 + 112 112 1 0.0000000 9.5040000 9.5040000 6.7890000 + 113 113 1 0.0000000 5.4310000 5.4310000 10.8620000 + 114 114 1 0.0000000 5.4310000 8.1460000 13.5780000 + 115 115 1 0.0000000 8.1460000 8.1460000 10.8620000 + 116 116 1 0.0000000 8.1460000 5.4310000 13.5780000 + 117 117 1 0.0000000 9.5040000 6.7890000 14.9350000 + 118 118 1 0.0000000 6.7890000 6.7890000 12.2200000 + 119 119 1 0.0000000 6.7890000 9.5040000 14.9350000 + 120 120 1 0.0000000 9.5040000 9.5040000 12.2200000 + 121 121 1 0.0000000 5.4310000 10.8620000 0.0000000 + 122 122 1 0.0000000 5.4310000 13.5780000 2.7160000 + 123 123 1 0.0000000 8.1460000 13.5780000 0.0000000 + 124 124 1 0.0000000 8.1460000 10.8620000 2.7160000 + 125 125 1 0.0000000 9.5040000 12.2200000 4.0730000 + 126 126 1 0.0000000 6.7890000 12.2200000 1.3580000 + 127 127 1 0.0000000 6.7890000 14.9350000 4.0730000 + 128 128 1 0.0000000 9.5040000 14.9350000 1.3580000 + 129 129 1 0.0000000 5.4310000 10.8620000 5.4310000 + 130 130 1 0.0000000 5.4310000 13.5780000 8.1460000 + 131 131 1 0.0000000 8.1460000 13.5780000 5.4310000 + 132 132 1 0.0000000 8.1460000 10.8620000 8.1460000 + 133 133 1 0.0000000 9.5040000 12.2200000 9.5040000 + 134 134 1 0.0000000 6.7890000 12.2200000 6.7890000 + 135 135 1 0.0000000 6.7890000 14.9350000 9.5040000 + 136 136 1 0.0000000 9.5040000 14.9350000 6.7890000 + 137 137 1 0.0000000 5.4310000 10.8620000 10.8620000 + 138 138 1 0.0000000 5.4310000 13.5780000 13.5780000 + 139 139 1 0.0000000 8.1460000 13.5780000 10.8620000 + 140 140 1 0.0000000 8.1460000 10.8620000 13.5780000 + 141 141 1 0.0000000 9.5040000 12.2200000 14.9350000 + 142 142 1 0.0000000 6.7890000 12.2200000 12.2200000 + 143 143 1 0.0000000 6.7890000 14.9350000 14.9350000 + 144 144 1 0.0000000 9.5040000 14.9350000 12.2200000 + 145 145 1 0.0000000 10.8620000 0.0000000 0.0000000 + 146 146 1 0.0000000 10.8620000 2.7160000 2.7160000 + 147 147 1 0.0000000 13.5780000 2.7160000 0.0000000 + 148 148 1 0.0000000 13.5780000 0.0000000 2.7160000 + 149 149 1 0.0000000 14.9350000 1.3580000 4.0730000 + 150 150 1 0.0000000 12.2200000 1.3580000 1.3580000 + 151 151 1 0.0000000 12.2200000 4.0730000 4.0730000 + 152 152 1 0.0000000 14.9350000 4.0730000 1.3580000 + 153 153 1 0.0000000 10.8620000 0.0000000 5.4310000 + 154 154 1 0.0000000 10.8620000 2.7160000 8.1460000 + 155 155 1 0.0000000 13.5780000 2.7160000 5.4310000 + 156 156 1 0.0000000 13.5780000 0.0000000 8.1460000 + 157 157 1 0.0000000 14.9350000 1.3580000 9.5040000 + 158 158 1 0.0000000 12.2200000 1.3580000 6.7890000 + 159 159 1 0.0000000 12.2200000 4.0730000 9.5040000 + 160 160 1 0.0000000 14.9350000 4.0730000 6.7890000 + 161 161 1 0.0000000 10.8620000 0.0000000 10.8620000 + 162 162 1 0.0000000 10.8620000 2.7160000 13.5780000 + 163 163 1 0.0000000 13.5780000 2.7160000 10.8620000 + 164 164 1 0.0000000 13.5780000 0.0000000 13.5780000 + 165 165 1 0.0000000 14.9350000 1.3580000 14.9350000 + 166 166 1 0.0000000 12.2200000 1.3580000 12.2200000 + 167 167 1 0.0000000 12.2200000 4.0730000 14.9350000 + 168 168 1 0.0000000 14.9350000 4.0730000 12.2200000 + 169 169 1 0.0000000 10.8620000 5.4310000 0.0000000 + 170 170 1 0.0000000 10.8620000 8.1460000 2.7160000 + 171 171 1 0.0000000 13.5780000 8.1460000 0.0000000 + 172 172 1 0.0000000 13.5780000 5.4310000 2.7160000 + 173 173 1 0.0000000 14.9350000 6.7890000 4.0730000 + 174 174 1 0.0000000 12.2200000 6.7890000 1.3580000 + 175 175 1 0.0000000 12.2200000 9.5040000 4.0730000 + 176 176 1 0.0000000 14.9350000 9.5040000 1.3580000 + 177 177 1 0.0000000 10.8620000 5.4310000 5.4310000 + 178 178 1 0.0000000 10.8620000 8.1460000 8.1460000 + 179 179 1 0.0000000 13.5780000 8.1460000 5.4310000 + 180 180 1 0.0000000 13.5780000 5.4310000 8.1460000 + 181 181 1 0.0000000 14.9350000 6.7890000 9.5040000 + 182 182 1 0.0000000 12.2200000 6.7890000 6.7890000 + 183 183 1 0.0000000 12.2200000 9.5040000 9.5040000 + 184 184 1 0.0000000 14.9350000 9.5040000 6.7890000 + 185 185 1 0.0000000 10.8620000 5.4310000 10.8620000 + 186 186 1 0.0000000 10.8620000 8.1460000 13.5780000 + 187 187 1 0.0000000 13.5780000 8.1460000 10.8620000 + 188 188 1 0.0000000 13.5780000 5.4310000 13.5780000 + 189 189 1 0.0000000 14.9350000 6.7890000 14.9350000 + 190 190 1 0.0000000 12.2200000 6.7890000 12.2200000 + 191 191 1 0.0000000 12.2200000 9.5040000 14.9350000 + 192 192 1 0.0000000 14.9350000 9.5040000 12.2200000 + 193 193 1 0.0000000 10.8620000 10.8620000 0.0000000 + 194 194 1 0.0000000 10.8620000 13.5780000 2.7160000 + 195 195 1 0.0000000 13.5780000 13.5780000 0.0000000 + 196 196 1 0.0000000 13.5780000 10.8620000 2.7160000 + 197 197 1 0.0000000 14.9350000 12.2200000 4.0730000 + 198 198 1 0.0000000 12.2200000 12.2200000 1.3580000 + 199 199 1 0.0000000 12.2200000 14.9350000 4.0730000 + 200 200 1 0.0000000 14.9350000 14.9350000 1.3580000 + 201 201 1 0.0000000 10.8620000 10.8620000 5.4310000 + 202 202 1 0.0000000 10.8620000 13.5780000 8.1460000 + 203 203 1 0.0000000 13.5780000 13.5780000 5.4310000 + 204 204 1 0.0000000 13.5780000 10.8620000 8.1460000 + 205 205 1 0.0000000 14.9350000 12.2200000 9.5040000 + 206 206 1 0.0000000 12.2200000 12.2200000 6.7890000 + 207 207 1 0.0000000 12.2200000 14.9350000 9.5040000 + 208 208 1 0.0000000 14.9350000 14.9350000 6.7890000 + 209 209 1 0.0000000 10.8620000 10.8620000 10.8620000 + 210 210 1 0.0000000 10.8620000 13.5780000 13.5780000 + 211 211 1 0.0000000 13.5780000 13.5780000 10.8620000 + 212 212 1 0.0000000 13.5780000 10.8620000 13.5780000 + 213 213 1 0.0000000 14.9350000 12.2200000 14.9350000 + 214 214 1 0.0000000 12.2200000 12.2200000 12.2200000 + 215 215 1 0.0000000 12.2200000 14.9350000 14.9350000 + 216 216 1 0.0000000 14.9350000 14.9350000 12.2200000 + diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_512.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_512.lmp new file mode 100755 index 0000000000..8c1ecd30bd --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_512.lmp @@ -0,0 +1,534 @@ +LAMMPS description + + 512 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + + 0.0000000 21.724000 xlo xhi + 0.0000000 21.724000 ylo yhi + 0.0000000 21.724000 zlo zhi + + Atoms + + 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 + 2 2 1 0.0000000 0.0000000 2.7150000 2.7150000 + 3 3 1 0.0000000 2.7150000 2.7150000 0.0000000 + 4 4 1 0.0000000 2.7150000 0.0000000 2.7150000 + 5 5 1 0.0000000 4.0730000 1.3580000 4.0730000 + 6 6 1 0.0000000 1.3580000 1.3580000 1.3580000 + 7 7 1 0.0000000 1.3580000 4.0730000 4.0730000 + 8 8 1 0.0000000 4.0730000 4.0730000 1.3580000 + 9 9 1 0.0000000 0.0000000 0.0000000 5.4310000 + 10 10 1 0.0000000 0.0000000 2.7150000 8.1460000 + 11 11 1 0.0000000 2.7150000 2.7150000 5.4310000 + 12 12 1 0.0000000 2.7150000 0.0000000 8.1460000 + 13 13 1 0.0000000 4.0730000 1.3580000 9.5040000 + 14 14 1 0.0000000 1.3580000 1.3580000 6.7890000 + 15 15 1 0.0000000 1.3580000 4.0730000 9.5040000 + 16 16 1 0.0000000 4.0730000 4.0730000 6.7890000 + 17 17 1 0.0000000 0.0000000 0.0000000 10.8620000 + 18 18 1 0.0000000 0.0000000 2.7150000 13.5770000 + 19 19 1 0.0000000 2.7150000 2.7150000 10.8620000 + 20 20 1 0.0000000 2.7150000 0.0000000 13.5770000 + 21 21 1 0.0000000 4.0730000 1.3580000 14.9350000 + 22 22 1 0.0000000 1.3580000 1.3580000 12.2200000 + 23 23 1 0.0000000 1.3580000 4.0730000 14.9350000 + 24 24 1 0.0000000 4.0730000 4.0730000 12.2200000 + 25 25 1 0.0000000 0.0000000 0.0000000 16.2930000 + 26 26 1 0.0000000 0.0000000 2.7150000 19.0080000 + 27 27 1 0.0000000 2.7150000 2.7150000 16.2930000 + 28 28 1 0.0000000 2.7150000 0.0000000 19.0080000 + 29 29 1 0.0000000 4.0730000 1.3580000 20.3660000 + 30 30 1 0.0000000 1.3580000 1.3580000 17.6510000 + 31 31 1 0.0000000 1.3580000 4.0730000 20.3660000 + 32 32 1 0.0000000 4.0730000 4.0730000 17.6510000 + 33 33 1 0.0000000 0.0000000 5.4310000 0.0000000 + 34 34 1 0.0000000 0.0000000 8.1460000 2.7150000 + 35 35 1 0.0000000 2.7150000 8.1460000 0.0000000 + 36 36 1 0.0000000 2.7150000 5.4310000 2.7150000 + 37 37 1 0.0000000 4.0730000 6.7890000 4.0730000 + 38 38 1 0.0000000 1.3580000 6.7890000 1.3580000 + 39 39 1 0.0000000 1.3580000 9.5040000 4.0730000 + 40 40 1 0.0000000 4.0730000 9.5040000 1.3580000 + 41 41 1 0.0000000 0.0000000 5.4310000 5.4310000 + 42 42 1 0.0000000 0.0000000 8.1460000 8.1460000 + 43 43 1 0.0000000 2.7150000 8.1460000 5.4310000 + 44 44 1 0.0000000 2.7150000 5.4310000 8.1460000 + 45 45 1 0.0000000 4.0730000 6.7890000 9.5040000 + 46 46 1 0.0000000 1.3580000 6.7890000 6.7890000 + 47 47 1 0.0000000 1.3580000 9.5040000 9.5040000 + 48 48 1 0.0000000 4.0730000 9.5040000 6.7890000 + 49 49 1 0.0000000 0.0000000 5.4310000 10.8620000 + 50 50 1 0.0000000 0.0000000 8.1460000 13.5770000 + 51 51 1 0.0000000 2.7150000 8.1460000 10.8620000 + 52 52 1 0.0000000 2.7150000 5.4310000 13.5770000 + 53 53 1 0.0000000 4.0730000 6.7890000 14.9350000 + 54 54 1 0.0000000 1.3580000 6.7890000 12.2200000 + 55 55 1 0.0000000 1.3580000 9.5040000 14.9350000 + 56 56 1 0.0000000 4.0730000 9.5040000 12.2200000 + 57 57 1 0.0000000 0.0000000 5.4310000 16.2930000 + 58 58 1 0.0000000 0.0000000 8.1460000 19.0080000 + 59 59 1 0.0000000 2.7150000 8.1460000 16.2930000 + 60 60 1 0.0000000 2.7150000 5.4310000 19.0080000 + 61 61 1 0.0000000 4.0730000 6.7890000 20.3660000 + 62 62 1 0.0000000 1.3580000 6.7890000 17.6510000 + 63 63 1 0.0000000 1.3580000 9.5040000 20.3660000 + 64 64 1 0.0000000 4.0730000 9.5040000 17.6510000 + 65 65 1 0.0000000 0.0000000 10.8620000 0.0000000 + 66 66 1 0.0000000 0.0000000 13.5770000 2.7150000 + 67 67 1 0.0000000 2.7150000 13.5770000 0.0000000 + 68 68 1 0.0000000 2.7150000 10.8620000 2.7150000 + 69 69 1 0.0000000 4.0730000 12.2200000 4.0730000 + 70 70 1 0.0000000 1.3580000 12.2200000 1.3580000 + 71 71 1 0.0000000 1.3580000 14.9350000 4.0730000 + 72 72 1 0.0000000 4.0730000 14.9350000 1.3580000 + 73 73 1 0.0000000 0.0000000 10.8620000 5.4310000 + 74 74 1 0.0000000 0.0000000 13.5770000 8.1460000 + 75 75 1 0.0000000 2.7150000 13.5770000 5.4310000 + 76 76 1 0.0000000 2.7150000 10.8620000 8.1460000 + 77 77 1 0.0000000 4.0730000 12.2200000 9.5040000 + 78 78 1 0.0000000 1.3580000 12.2200000 6.7890000 + 79 79 1 0.0000000 1.3580000 14.9350000 9.5040000 + 80 80 1 0.0000000 4.0730000 14.9350000 6.7890000 + 81 81 1 0.0000000 0.0000000 10.8620000 10.8620000 + 82 82 1 0.0000000 0.0000000 13.5770000 13.5770000 + 83 83 1 0.0000000 2.7150000 13.5770000 10.8620000 + 84 84 1 0.0000000 2.7150000 10.8620000 13.5770000 + 85 85 1 0.0000000 4.0730000 12.2200000 14.9350000 + 86 86 1 0.0000000 1.3580000 12.2200000 12.2200000 + 87 87 1 0.0000000 1.3580000 14.9350000 14.9350000 + 88 88 1 0.0000000 4.0730000 14.9350000 12.2200000 + 89 89 1 0.0000000 0.0000000 10.8620000 16.2930000 + 90 90 1 0.0000000 0.0000000 13.5770000 19.0080000 + 91 91 1 0.0000000 2.7150000 13.5770000 16.2930000 + 92 92 1 0.0000000 2.7150000 10.8620000 19.0080000 + 93 93 1 0.0000000 4.0730000 12.2200000 20.3660000 + 94 94 1 0.0000000 1.3580000 12.2200000 17.6510000 + 95 95 1 0.0000000 1.3580000 14.9350000 20.3660000 + 96 96 1 0.0000000 4.0730000 14.9350000 17.6510000 + 97 97 1 0.0000000 0.0000000 16.2930000 0.0000000 + 98 98 1 0.0000000 0.0000000 19.0080000 2.7150000 + 99 99 1 0.0000000 2.7150000 19.0080000 0.0000000 + 100 100 1 0.0000000 2.7150000 16.2930000 2.7150000 + 101 101 1 0.0000000 4.0730000 17.6510000 4.0730000 + 102 102 1 0.0000000 1.3580000 17.6510000 1.3580000 + 103 103 1 0.0000000 1.3580000 20.3660000 4.0730000 + 104 104 1 0.0000000 4.0730000 20.3660000 1.3580000 + 105 105 1 0.0000000 0.0000000 16.2930000 5.4310000 + 106 106 1 0.0000000 0.0000000 19.0080000 8.1460000 + 107 107 1 0.0000000 2.7150000 19.0080000 5.4310000 + 108 108 1 0.0000000 2.7150000 16.2930000 8.1460000 + 109 109 1 0.0000000 4.0730000 17.6510000 9.5040000 + 110 110 1 0.0000000 1.3580000 17.6510000 6.7890000 + 111 111 1 0.0000000 1.3580000 20.3660000 9.5040000 + 112 112 1 0.0000000 4.0730000 20.3660000 6.7890000 + 113 113 1 0.0000000 0.0000000 16.2930000 10.8620000 + 114 114 1 0.0000000 0.0000000 19.0080000 13.5770000 + 115 115 1 0.0000000 2.7150000 19.0080000 10.8620000 + 116 116 1 0.0000000 2.7150000 16.2930000 13.5770000 + 117 117 1 0.0000000 4.0730000 17.6510000 14.9350000 + 118 118 1 0.0000000 1.3580000 17.6510000 12.2200000 + 119 119 1 0.0000000 1.3580000 20.3660000 14.9350000 + 120 120 1 0.0000000 4.0730000 20.3660000 12.2200000 + 121 121 1 0.0000000 0.0000000 16.2930000 16.2930000 + 122 122 1 0.0000000 0.0000000 19.0080000 19.0080000 + 123 123 1 0.0000000 2.7150000 19.0080000 16.2930000 + 124 124 1 0.0000000 2.7150000 16.2930000 19.0080000 + 125 125 1 0.0000000 4.0730000 17.6510000 20.3660000 + 126 126 1 0.0000000 1.3580000 17.6510000 17.6510000 + 127 127 1 0.0000000 1.3580000 20.3660000 20.3660000 + 128 128 1 0.0000000 4.0730000 20.3660000 17.6510000 + 129 129 1 0.0000000 5.4310000 0.0000000 0.0000000 + 130 130 1 0.0000000 5.4310000 2.7150000 2.7150000 + 131 131 1 0.0000000 8.1460000 2.7150000 0.0000000 + 132 132 1 0.0000000 8.1460000 0.0000000 2.7150000 + 133 133 1 0.0000000 9.5040000 1.3580000 4.0730000 + 134 134 1 0.0000000 6.7890000 1.3580000 1.3580000 + 135 135 1 0.0000000 6.7890000 4.0730000 4.0730000 + 136 136 1 0.0000000 9.5040000 4.0730000 1.3580000 + 137 137 1 0.0000000 5.4310000 0.0000000 5.4310000 + 138 138 1 0.0000000 5.4310000 2.7150000 8.1460000 + 139 139 1 0.0000000 8.1460000 2.7150000 5.4310000 + 140 140 1 0.0000000 8.1460000 0.0000000 8.1460000 + 141 141 1 0.0000000 9.5040000 1.3580000 9.5040000 + 142 142 1 0.0000000 6.7890000 1.3580000 6.7890000 + 143 143 1 0.0000000 6.7890000 4.0730000 9.5040000 + 144 144 1 0.0000000 9.5040000 4.0730000 6.7890000 + 145 145 1 0.0000000 5.4310000 0.0000000 10.8620000 + 146 146 1 0.0000000 5.4310000 2.7150000 13.5770000 + 147 147 1 0.0000000 8.1460000 2.7150000 10.8620000 + 148 148 1 0.0000000 8.1460000 0.0000000 13.5770000 + 149 149 1 0.0000000 9.5040000 1.3580000 14.9350000 + 150 150 1 0.0000000 6.7890000 1.3580000 12.2200000 + 151 151 1 0.0000000 6.7890000 4.0730000 14.9350000 + 152 152 1 0.0000000 9.5040000 4.0730000 12.2200000 + 153 153 1 0.0000000 5.4310000 0.0000000 16.2930000 + 154 154 1 0.0000000 5.4310000 2.7150000 19.0080000 + 155 155 1 0.0000000 8.1460000 2.7150000 16.2930000 + 156 156 1 0.0000000 8.1460000 0.0000000 19.0080000 + 157 157 1 0.0000000 9.5040000 1.3580000 20.3660000 + 158 158 1 0.0000000 6.7890000 1.3580000 17.6510000 + 159 159 1 0.0000000 6.7890000 4.0730000 20.3660000 + 160 160 1 0.0000000 9.5040000 4.0730000 17.6510000 + 161 161 1 0.0000000 5.4310000 5.4310000 0.0000000 + 162 162 1 0.0000000 5.4310000 8.1460000 2.7150000 + 163 163 1 0.0000000 8.1460000 8.1460000 0.0000000 + 164 164 1 0.0000000 8.1460000 5.4310000 2.7150000 + 165 165 1 0.0000000 9.5040000 6.7890000 4.0730000 + 166 166 1 0.0000000 6.7890000 6.7890000 1.3580000 + 167 167 1 0.0000000 6.7890000 9.5040000 4.0730000 + 168 168 1 0.0000000 9.5040000 9.5040000 1.3580000 + 169 169 1 0.0000000 5.4310000 5.4310000 5.4310000 + 170 170 1 0.0000000 5.4310000 8.1460000 8.1460000 + 171 171 1 0.0000000 8.1460000 8.1460000 5.4310000 + 172 172 1 0.0000000 8.1460000 5.4310000 8.1460000 + 173 173 1 0.0000000 9.5040000 6.7890000 9.5040000 + 174 174 1 0.0000000 6.7890000 6.7890000 6.7890000 + 175 175 1 0.0000000 6.7890000 9.5040000 9.5040000 + 176 176 1 0.0000000 9.5040000 9.5040000 6.7890000 + 177 177 1 0.0000000 5.4310000 5.4310000 10.8620000 + 178 178 1 0.0000000 5.4310000 8.1460000 13.5770000 + 179 179 1 0.0000000 8.1460000 8.1460000 10.8620000 + 180 180 1 0.0000000 8.1460000 5.4310000 13.5770000 + 181 181 1 0.0000000 9.5040000 6.7890000 14.9350000 + 182 182 1 0.0000000 6.7890000 6.7890000 12.2200000 + 183 183 1 0.0000000 6.7890000 9.5040000 14.9350000 + 184 184 1 0.0000000 9.5040000 9.5040000 12.2200000 + 185 185 1 0.0000000 5.4310000 5.4310000 16.2930000 + 186 186 1 0.0000000 5.4310000 8.1460000 19.0080000 + 187 187 1 0.0000000 8.1460000 8.1460000 16.2930000 + 188 188 1 0.0000000 8.1460000 5.4310000 19.0080000 + 189 189 1 0.0000000 9.5040000 6.7890000 20.3660000 + 190 190 1 0.0000000 6.7890000 6.7890000 17.6510000 + 191 191 1 0.0000000 6.7890000 9.5040000 20.3660000 + 192 192 1 0.0000000 9.5040000 9.5040000 17.6510000 + 193 193 1 0.0000000 5.4310000 10.8620000 0.0000000 + 194 194 1 0.0000000 5.4310000 13.5770000 2.7150000 + 195 195 1 0.0000000 8.1460000 13.5770000 0.0000000 + 196 196 1 0.0000000 8.1460000 10.8620000 2.7150000 + 197 197 1 0.0000000 9.5040000 12.2200000 4.0730000 + 198 198 1 0.0000000 6.7890000 12.2200000 1.3580000 + 199 199 1 0.0000000 6.7890000 14.9350000 4.0730000 + 200 200 1 0.0000000 9.5040000 14.9350000 1.3580000 + 201 201 1 0.0000000 5.4310000 10.8620000 5.4310000 + 202 202 1 0.0000000 5.4310000 13.5770000 8.1460000 + 203 203 1 0.0000000 8.1460000 13.5770000 5.4310000 + 204 204 1 0.0000000 8.1460000 10.8620000 8.1460000 + 205 205 1 0.0000000 9.5040000 12.2200000 9.5040000 + 206 206 1 0.0000000 6.7890000 12.2200000 6.7890000 + 207 207 1 0.0000000 6.7890000 14.9350000 9.5040000 + 208 208 1 0.0000000 9.5040000 14.9350000 6.7890000 + 209 209 1 0.0000000 5.4310000 10.8620000 10.8620000 + 210 210 1 0.0000000 5.4310000 13.5770000 13.5770000 + 211 211 1 0.0000000 8.1460000 13.5770000 10.8620000 + 212 212 1 0.0000000 8.1460000 10.8620000 13.5770000 + 213 213 1 0.0000000 9.5040000 12.2200000 14.9350000 + 214 214 1 0.0000000 6.7890000 12.2200000 12.2200000 + 215 215 1 0.0000000 6.7890000 14.9350000 14.9350000 + 216 216 1 0.0000000 9.5040000 14.9350000 12.2200000 + 217 217 1 0.0000000 5.4310000 10.8620000 16.2930000 + 218 218 1 0.0000000 5.4310000 13.5770000 19.0080000 + 219 219 1 0.0000000 8.1460000 13.5770000 16.2930000 + 220 220 1 0.0000000 8.1460000 10.8620000 19.0080000 + 221 221 1 0.0000000 9.5040000 12.2200000 20.3660000 + 222 222 1 0.0000000 6.7890000 12.2200000 17.6510000 + 223 223 1 0.0000000 6.7890000 14.9350000 20.3660000 + 224 224 1 0.0000000 9.5040000 14.9350000 17.6510000 + 225 225 1 0.0000000 5.4310000 16.2930000 0.0000000 + 226 226 1 0.0000000 5.4310000 19.0080000 2.7150000 + 227 227 1 0.0000000 8.1460000 19.0080000 0.0000000 + 228 228 1 0.0000000 8.1460000 16.2930000 2.7150000 + 229 229 1 0.0000000 9.5040000 17.6510000 4.0730000 + 230 230 1 0.0000000 6.7890000 17.6510000 1.3580000 + 231 231 1 0.0000000 6.7890000 20.3660000 4.0730000 + 232 232 1 0.0000000 9.5040000 20.3660000 1.3580000 + 233 233 1 0.0000000 5.4310000 16.2930000 5.4310000 + 234 234 1 0.0000000 5.4310000 19.0080000 8.1460000 + 235 235 1 0.0000000 8.1460000 19.0080000 5.4310000 + 236 236 1 0.0000000 8.1460000 16.2930000 8.1460000 + 237 237 1 0.0000000 9.5040000 17.6510000 9.5040000 + 238 238 1 0.0000000 6.7890000 17.6510000 6.7890000 + 239 239 1 0.0000000 6.7890000 20.3660000 9.5040000 + 240 240 1 0.0000000 9.5040000 20.3660000 6.7890000 + 241 241 1 0.0000000 5.4310000 16.2930000 10.8620000 + 242 242 1 0.0000000 5.4310000 19.0080000 13.5770000 + 243 243 1 0.0000000 8.1460000 19.0080000 10.8620000 + 244 244 1 0.0000000 8.1460000 16.2930000 13.5770000 + 245 245 1 0.0000000 9.5040000 17.6510000 14.9350000 + 246 246 1 0.0000000 6.7890000 17.6510000 12.2200000 + 247 247 1 0.0000000 6.7890000 20.3660000 14.9350000 + 248 248 1 0.0000000 9.5040000 20.3660000 12.2200000 + 249 249 1 0.0000000 5.4310000 16.2930000 16.2930000 + 250 250 1 0.0000000 5.4310000 19.0080000 19.0080000 + 251 251 1 0.0000000 8.1460000 19.0080000 16.2930000 + 252 252 1 0.0000000 8.1460000 16.2930000 19.0080000 + 253 253 1 0.0000000 9.5040000 17.6510000 20.3660000 + 254 254 1 0.0000000 6.7890000 17.6510000 17.6510000 + 255 255 1 0.0000000 6.7890000 20.3660000 20.3660000 + 256 256 1 0.0000000 9.5040000 20.3660000 17.6510000 + 257 257 1 0.0000000 10.8620000 0.0000000 0.0000000 + 258 258 1 0.0000000 10.8620000 2.7150000 2.7150000 + 259 259 1 0.0000000 13.5770000 2.7150000 0.0000000 + 260 260 1 0.0000000 13.5770000 0.0000000 2.7150000 + 261 261 1 0.0000000 14.9350000 1.3580000 4.0730000 + 262 262 1 0.0000000 12.2200000 1.3580000 1.3580000 + 263 263 1 0.0000000 12.2200000 4.0730000 4.0730000 + 264 264 1 0.0000000 14.9350000 4.0730000 1.3580000 + 265 265 1 0.0000000 10.8620000 0.0000000 5.4310000 + 266 266 1 0.0000000 10.8620000 2.7150000 8.1460000 + 267 267 1 0.0000000 13.5770000 2.7150000 5.4310000 + 268 268 1 0.0000000 13.5770000 0.0000000 8.1460000 + 269 269 1 0.0000000 14.9350000 1.3580000 9.5040000 + 270 270 1 0.0000000 12.2200000 1.3580000 6.7890000 + 271 271 1 0.0000000 12.2200000 4.0730000 9.5040000 + 272 272 1 0.0000000 14.9350000 4.0730000 6.7890000 + 273 273 1 0.0000000 10.8620000 0.0000000 10.8620000 + 274 274 1 0.0000000 10.8620000 2.7150000 13.5770000 + 275 275 1 0.0000000 13.5770000 2.7150000 10.8620000 + 276 276 1 0.0000000 13.5770000 0.0000000 13.5770000 + 277 277 1 0.0000000 14.9350000 1.3580000 14.9350000 + 278 278 1 0.0000000 12.2200000 1.3580000 12.2200000 + 279 279 1 0.0000000 12.2200000 4.0730000 14.9350000 + 280 280 1 0.0000000 14.9350000 4.0730000 12.2200000 + 281 281 1 0.0000000 10.8620000 0.0000000 16.2930000 + 282 282 1 0.0000000 10.8620000 2.7150000 19.0080000 + 283 283 1 0.0000000 13.5770000 2.7150000 16.2930000 + 284 284 1 0.0000000 13.5770000 0.0000000 19.0080000 + 285 285 1 0.0000000 14.9350000 1.3580000 20.3660000 + 286 286 1 0.0000000 12.2200000 1.3580000 17.6510000 + 287 287 1 0.0000000 12.2200000 4.0730000 20.3660000 + 288 288 1 0.0000000 14.9350000 4.0730000 17.6510000 + 289 289 1 0.0000000 10.8620000 5.4310000 0.0000000 + 290 290 1 0.0000000 10.8620000 8.1460000 2.7150000 + 291 291 1 0.0000000 13.5770000 8.1460000 0.0000000 + 292 292 1 0.0000000 13.5770000 5.4310000 2.7150000 + 293 293 1 0.0000000 14.9350000 6.7890000 4.0730000 + 294 294 1 0.0000000 12.2200000 6.7890000 1.3580000 + 295 295 1 0.0000000 12.2200000 9.5040000 4.0730000 + 296 296 1 0.0000000 14.9350000 9.5040000 1.3580000 + 297 297 1 0.0000000 10.8620000 5.4310000 5.4310000 + 298 298 1 0.0000000 10.8620000 8.1460000 8.1460000 + 299 299 1 0.0000000 13.5770000 8.1460000 5.4310000 + 300 300 1 0.0000000 13.5770000 5.4310000 8.1460000 + 301 301 1 0.0000000 14.9350000 6.7890000 9.5040000 + 302 302 1 0.0000000 12.2200000 6.7890000 6.7890000 + 303 303 1 0.0000000 12.2200000 9.5040000 9.5040000 + 304 304 1 0.0000000 14.9350000 9.5040000 6.7890000 + 305 305 1 0.0000000 10.8620000 5.4310000 10.8620000 + 306 306 1 0.0000000 10.8620000 8.1460000 13.5770000 + 307 307 1 0.0000000 13.5770000 8.1460000 10.8620000 + 308 308 1 0.0000000 13.5770000 5.4310000 13.5770000 + 309 309 1 0.0000000 14.9350000 6.7890000 14.9350000 + 310 310 1 0.0000000 12.2200000 6.7890000 12.2200000 + 311 311 1 0.0000000 12.2200000 9.5040000 14.9350000 + 312 312 1 0.0000000 14.9350000 9.5040000 12.2200000 + 313 313 1 0.0000000 10.8620000 5.4310000 16.2930000 + 314 314 1 0.0000000 10.8620000 8.1460000 19.0080000 + 315 315 1 0.0000000 13.5770000 8.1460000 16.2930000 + 316 316 1 0.0000000 13.5770000 5.4310000 19.0080000 + 317 317 1 0.0000000 14.9350000 6.7890000 20.3660000 + 318 318 1 0.0000000 12.2200000 6.7890000 17.6510000 + 319 319 1 0.0000000 12.2200000 9.5040000 20.3660000 + 320 320 1 0.0000000 14.9350000 9.5040000 17.6510000 + 321 321 1 0.0000000 10.8620000 10.8620000 0.0000000 + 322 322 1 0.0000000 10.8620000 13.5770000 2.7150000 + 323 323 1 0.0000000 13.5770000 13.5770000 0.0000000 + 324 324 1 0.0000000 13.5770000 10.8620000 2.7150000 + 325 325 1 0.0000000 14.9350000 12.2200000 4.0730000 + 326 326 1 0.0000000 12.2200000 12.2200000 1.3580000 + 327 327 1 0.0000000 12.2200000 14.9350000 4.0730000 + 328 328 1 0.0000000 14.9350000 14.9350000 1.3580000 + 329 329 1 0.0000000 10.8620000 10.8620000 5.4310000 + 330 330 1 0.0000000 10.8620000 13.5770000 8.1460000 + 331 331 1 0.0000000 13.5770000 13.5770000 5.4310000 + 332 332 1 0.0000000 13.5770000 10.8620000 8.1460000 + 333 333 1 0.0000000 14.9350000 12.2200000 9.5040000 + 334 334 1 0.0000000 12.2200000 12.2200000 6.7890000 + 335 335 1 0.0000000 12.2200000 14.9350000 9.5040000 + 336 336 1 0.0000000 14.9350000 14.9350000 6.7890000 + 337 337 1 0.0000000 10.8620000 10.8620000 10.8620000 + 338 338 1 0.0000000 10.8620000 13.5770000 13.5770000 + 339 339 1 0.0000000 13.5770000 13.5770000 10.8620000 + 340 340 1 0.0000000 13.5770000 10.8620000 13.5770000 + 341 341 1 0.0000000 14.9350000 12.2200000 14.9350000 + 342 342 1 0.0000000 12.2200000 12.2200000 12.2200000 + 343 343 1 0.0000000 12.2200000 14.9350000 14.9350000 + 344 344 1 0.0000000 14.9350000 14.9350000 12.2200000 + 345 345 1 0.0000000 10.8620000 10.8620000 16.2930000 + 346 346 1 0.0000000 10.8620000 13.5770000 19.0080000 + 347 347 1 0.0000000 13.5770000 13.5770000 16.2930000 + 348 348 1 0.0000000 13.5770000 10.8620000 19.0080000 + 349 349 1 0.0000000 14.9350000 12.2200000 20.3660000 + 350 350 1 0.0000000 12.2200000 12.2200000 17.6510000 + 351 351 1 0.0000000 12.2200000 14.9350000 20.3660000 + 352 352 1 0.0000000 14.9350000 14.9350000 17.6510000 + 353 353 1 0.0000000 10.8620000 16.2930000 0.0000000 + 354 354 1 0.0000000 10.8620000 19.0080000 2.7150000 + 355 355 1 0.0000000 13.5770000 19.0080000 0.0000000 + 356 356 1 0.0000000 13.5770000 16.2930000 2.7150000 + 357 357 1 0.0000000 14.9350000 17.6510000 4.0730000 + 358 358 1 0.0000000 12.2200000 17.6510000 1.3580000 + 359 359 1 0.0000000 12.2200000 20.3660000 4.0730000 + 360 360 1 0.0000000 14.9350000 20.3660000 1.3580000 + 361 361 1 0.0000000 10.8620000 16.2930000 5.4310000 + 362 362 1 0.0000000 10.8620000 19.0080000 8.1460000 + 363 363 1 0.0000000 13.5770000 19.0080000 5.4310000 + 364 364 1 0.0000000 13.5770000 16.2930000 8.1460000 + 365 365 1 0.0000000 14.9350000 17.6510000 9.5040000 + 366 366 1 0.0000000 12.2200000 17.6510000 6.7890000 + 367 367 1 0.0000000 12.2200000 20.3660000 9.5040000 + 368 368 1 0.0000000 14.9350000 20.3660000 6.7890000 + 369 369 1 0.0000000 10.8620000 16.2930000 10.8620000 + 370 370 1 0.0000000 10.8620000 19.0080000 13.5770000 + 371 371 1 0.0000000 13.5770000 19.0080000 10.8620000 + 372 372 1 0.0000000 13.5770000 16.2930000 13.5770000 + 373 373 1 0.0000000 14.9350000 17.6510000 14.9350000 + 374 374 1 0.0000000 12.2200000 17.6510000 12.2200000 + 375 375 1 0.0000000 12.2200000 20.3660000 14.9350000 + 376 376 1 0.0000000 14.9350000 20.3660000 12.2200000 + 377 377 1 0.0000000 10.8620000 16.2930000 16.2930000 + 378 378 1 0.0000000 10.8620000 19.0080000 19.0080000 + 379 379 1 0.0000000 13.5770000 19.0080000 16.2930000 + 380 380 1 0.0000000 13.5770000 16.2930000 19.0080000 + 381 381 1 0.0000000 14.9350000 17.6510000 20.3660000 + 382 382 1 0.0000000 12.2200000 17.6510000 17.6510000 + 383 383 1 0.0000000 12.2200000 20.3660000 20.3660000 + 384 384 1 0.0000000 14.9350000 20.3660000 17.6510000 + 385 385 1 0.0000000 16.2930000 0.0000000 0.0000000 + 386 386 1 0.0000000 16.2930000 2.7150000 2.7150000 + 387 387 1 0.0000000 19.0080000 2.7150000 0.0000000 + 388 388 1 0.0000000 19.0080000 0.0000000 2.7150000 + 389 389 1 0.0000000 20.3660000 1.3580000 4.0730000 + 390 390 1 0.0000000 17.6510000 1.3580000 1.3580000 + 391 391 1 0.0000000 17.6510000 4.0730000 4.0730000 + 392 392 1 0.0000000 20.3660000 4.0730000 1.3580000 + 393 393 1 0.0000000 16.2930000 0.0000000 5.4310000 + 394 394 1 0.0000000 16.2930000 2.7150000 8.1460000 + 395 395 1 0.0000000 19.0080000 2.7150000 5.4310000 + 396 396 1 0.0000000 19.0080000 0.0000000 8.1460000 + 397 397 1 0.0000000 20.3660000 1.3580000 9.5040000 + 398 398 1 0.0000000 17.6510000 1.3580000 6.7890000 + 399 399 1 0.0000000 17.6510000 4.0730000 9.5040000 + 400 400 1 0.0000000 20.3660000 4.0730000 6.7890000 + 401 401 1 0.0000000 16.2930000 0.0000000 10.8620000 + 402 402 1 0.0000000 16.2930000 2.7150000 13.5770000 + 403 403 1 0.0000000 19.0080000 2.7150000 10.8620000 + 404 404 1 0.0000000 19.0080000 0.0000000 13.5770000 + 405 405 1 0.0000000 20.3660000 1.3580000 14.9350000 + 406 406 1 0.0000000 17.6510000 1.3580000 12.2200000 + 407 407 1 0.0000000 17.6510000 4.0730000 14.9350000 + 408 408 1 0.0000000 20.3660000 4.0730000 12.2200000 + 409 409 1 0.0000000 16.2930000 0.0000000 16.2930000 + 410 410 1 0.0000000 16.2930000 2.7150000 19.0080000 + 411 411 1 0.0000000 19.0080000 2.7150000 16.2930000 + 412 412 1 0.0000000 19.0080000 0.0000000 19.0080000 + 413 413 1 0.0000000 20.3660000 1.3580000 20.3660000 + 414 414 1 0.0000000 17.6510000 1.3580000 17.6510000 + 415 415 1 0.0000000 17.6510000 4.0730000 20.3660000 + 416 416 1 0.0000000 20.3660000 4.0730000 17.6510000 + 417 417 1 0.0000000 16.2930000 5.4310000 0.0000000 + 418 418 1 0.0000000 16.2930000 8.1460000 2.7150000 + 419 419 1 0.0000000 19.0080000 8.1460000 0.0000000 + 420 420 1 0.0000000 19.0080000 5.4310000 2.7150000 + 421 421 1 0.0000000 20.3660000 6.7890000 4.0730000 + 422 422 1 0.0000000 17.6510000 6.7890000 1.3580000 + 423 423 1 0.0000000 17.6510000 9.5040000 4.0730000 + 424 424 1 0.0000000 20.3660000 9.5040000 1.3580000 + 425 425 1 0.0000000 16.2930000 5.4310000 5.4310000 + 426 426 1 0.0000000 16.2930000 8.1460000 8.1460000 + 427 427 1 0.0000000 19.0080000 8.1460000 5.4310000 + 428 428 1 0.0000000 19.0080000 5.4310000 8.1460000 + 429 429 1 0.0000000 20.3660000 6.7890000 9.5040000 + 430 430 1 0.0000000 17.6510000 6.7890000 6.7890000 + 431 431 1 0.0000000 17.6510000 9.5040000 9.5040000 + 432 432 1 0.0000000 20.3660000 9.5040000 6.7890000 + 433 433 1 0.0000000 16.2930000 5.4310000 10.8620000 + 434 434 1 0.0000000 16.2930000 8.1460000 13.5770000 + 435 435 1 0.0000000 19.0080000 8.1460000 10.8620000 + 436 436 1 0.0000000 19.0080000 5.4310000 13.5770000 + 437 437 1 0.0000000 20.3660000 6.7890000 14.9350000 + 438 438 1 0.0000000 17.6510000 6.7890000 12.2200000 + 439 439 1 0.0000000 17.6510000 9.5040000 14.9350000 + 440 440 1 0.0000000 20.3660000 9.5040000 12.2200000 + 441 441 1 0.0000000 16.2930000 5.4310000 16.2930000 + 442 442 1 0.0000000 16.2930000 8.1460000 19.0080000 + 443 443 1 0.0000000 19.0080000 8.1460000 16.2930000 + 444 444 1 0.0000000 19.0080000 5.4310000 19.0080000 + 445 445 1 0.0000000 20.3660000 6.7890000 20.3660000 + 446 446 1 0.0000000 17.6510000 6.7890000 17.6510000 + 447 447 1 0.0000000 17.6510000 9.5040000 20.3660000 + 448 448 1 0.0000000 20.3660000 9.5040000 17.6510000 + 449 449 1 0.0000000 16.2930000 10.8620000 0.0000000 + 450 450 1 0.0000000 16.2930000 13.5770000 2.7150000 + 451 451 1 0.0000000 19.0080000 13.5770000 0.0000000 + 452 452 1 0.0000000 19.0080000 10.8620000 2.7150000 + 453 453 1 0.0000000 20.3660000 12.2200000 4.0730000 + 454 454 1 0.0000000 17.6510000 12.2200000 1.3580000 + 455 455 1 0.0000000 17.6510000 14.9350000 4.0730000 + 456 456 1 0.0000000 20.3660000 14.9350000 1.3580000 + 457 457 1 0.0000000 16.2930000 10.8620000 5.4310000 + 458 458 1 0.0000000 16.2930000 13.5770000 8.1460000 + 459 459 1 0.0000000 19.0080000 13.5770000 5.4310000 + 460 460 1 0.0000000 19.0080000 10.8620000 8.1460000 + 461 461 1 0.0000000 20.3660000 12.2200000 9.5040000 + 462 462 1 0.0000000 17.6510000 12.2200000 6.7890000 + 463 463 1 0.0000000 17.6510000 14.9350000 9.5040000 + 464 464 1 0.0000000 20.3660000 14.9350000 6.7890000 + 465 465 1 0.0000000 16.2930000 10.8620000 10.8620000 + 466 466 1 0.0000000 16.2930000 13.5770000 13.5770000 + 467 467 1 0.0000000 19.0080000 13.5770000 10.8620000 + 468 468 1 0.0000000 19.0080000 10.8620000 13.5770000 + 469 469 1 0.0000000 20.3660000 12.2200000 14.9350000 + 470 470 1 0.0000000 17.6510000 12.2200000 12.2200000 + 471 471 1 0.0000000 17.6510000 14.9350000 14.9350000 + 472 472 1 0.0000000 20.3660000 14.9350000 12.2200000 + 473 473 1 0.0000000 16.2930000 10.8620000 16.2930000 + 474 474 1 0.0000000 16.2930000 13.5770000 19.0080000 + 475 475 1 0.0000000 19.0080000 13.5770000 16.2930000 + 476 476 1 0.0000000 19.0080000 10.8620000 19.0080000 + 477 477 1 0.0000000 20.3660000 12.2200000 20.3660000 + 478 478 1 0.0000000 17.6510000 12.2200000 17.6510000 + 479 479 1 0.0000000 17.6510000 14.9350000 20.3660000 + 480 480 1 0.0000000 20.3660000 14.9350000 17.6510000 + 481 481 1 0.0000000 16.2930000 16.2930000 0.0000000 + 482 482 1 0.0000000 16.2930000 19.0080000 2.7150000 + 483 483 1 0.0000000 19.0080000 19.0080000 0.0000000 + 484 484 1 0.0000000 19.0080000 16.2930000 2.7150000 + 485 485 1 0.0000000 20.3660000 17.6510000 4.0730000 + 486 486 1 0.0000000 17.6510000 17.6510000 1.3580000 + 487 487 1 0.0000000 17.6510000 20.3660000 4.0730000 + 488 488 1 0.0000000 20.3660000 20.3660000 1.3580000 + 489 489 1 0.0000000 16.2930000 16.2930000 5.4310000 + 490 490 1 0.0000000 16.2930000 19.0080000 8.1460000 + 491 491 1 0.0000000 19.0080000 19.0080000 5.4310000 + 492 492 1 0.0000000 19.0080000 16.2930000 8.1460000 + 493 493 1 0.0000000 20.3660000 17.6510000 9.5040000 + 494 494 1 0.0000000 17.6510000 17.6510000 6.7890000 + 495 495 1 0.0000000 17.6510000 20.3660000 9.5040000 + 496 496 1 0.0000000 20.3660000 20.3660000 6.7890000 + 497 497 1 0.0000000 16.2930000 16.2930000 10.8620000 + 498 498 1 0.0000000 16.2930000 19.0080000 13.5770000 + 499 499 1 0.0000000 19.0080000 19.0080000 10.8620000 + 500 500 1 0.0000000 19.0080000 16.2930000 13.5770000 + 501 501 1 0.0000000 20.3660000 17.6510000 14.9350000 + 502 502 1 0.0000000 17.6510000 17.6510000 12.2200000 + 503 503 1 0.0000000 17.6510000 20.3660000 14.9350000 + 504 504 1 0.0000000 20.3660000 20.3660000 12.2200000 + 505 505 1 0.0000000 16.2930000 16.2930000 16.2930000 + 506 506 1 0.0000000 16.2930000 19.0080000 19.0080000 + 507 507 1 0.0000000 19.0080000 19.0080000 16.2930000 + 508 508 1 0.0000000 19.0080000 16.2930000 19.0080000 + 509 509 1 0.0000000 20.3660000 17.6510000 20.3660000 + 510 510 1 0.0000000 17.6510000 17.6510000 17.6510000 + 511 511 1 0.0000000 17.6510000 20.3660000 20.3660000 + 512 512 1 0.0000000 20.3660000 20.3660000 17.6510000 + diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_8.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_8.lmp new file mode 100755 index 0000000000..5066049895 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/lmp_bank/silicon_8.lmp @@ -0,0 +1,29 @@ +LAMMPS description + + 8 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + + 0.0000000 5.4310000 xlo xhi + 0.0000000 5.4310000 ylo yhi + 0.0000000 5.4310000 zlo zhi + + Atoms + + 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 + 2 2 1 0.0000000 1.3577500 1.3577500 1.3572000 + 3 3 1 0.0000000 2.7155000 2.7155000 0.0000000 + 4 4 1 0.0000000 4.0732500 4.0732500 1.3572000 + 5 5 1 0.0000000 2.7155000 0.0000000 2.7144000 + 6 6 1 0.0000000 4.0732500 1.3577500 4.0732500 + 7 7 1 0.0000000 0.0000000 2.7155000 2.7155000 + 8 8 1 0.0000000 1.3577500 4.0732500 4.0732500 diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/results/dynmat.dat b/examples/USER/phonon/dynamical_matrix_command/Silicon/results/dynmat.dat new file mode 100755 index 0000000000..676f897416 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/results/dynmat.dat @@ -0,0 +1,192 @@ +5409.83472486 3.05075234 0.00000214 +-1277.48270695 -863.24917964 -862.95613831 +-193.14095266 0.11071645 0.00000015 +-1277.48270619 -863.24917934 862.95613793 +-193.17613831 0.34066975 -0.00000031 +-1276.01088244 861.54715125 -861.62537402 +83.46959051 -0.09801326 0.00000000 +-1276.01088167 861.54715064 861.62537387 +3.05073556 5409.83419867 0.00000137 +-863.13224993 -1277.34160622 -862.92133430 +0.12865796 -193.14095472 -0.00000023 +-863.13224825 -1277.34160485 862.92133392 +-0.23661028 83.46934214 -0.00000046 +861.66402909 -1276.15172701 861.66024333 +-0.00634065 -193.17585981 -0.00000015 +861.66402909 -1276.15172686 -861.66024394 +0.00000031 0.00000031 5410.11037330 +-862.89766079 -862.97973912 -1277.71823542 +0.00000000 -0.00000008 83.84059083 +862.89766018 862.97973851 -1277.71823557 +0.00000015 0.00000015 -193.17558390 +-861.60900269 861.52691291 -1276.08157137 +-0.00000015 -0.00000031 -193.17573821 +861.60900330 -861.52691284 -1276.08157236 +-1277.48271824 -863.13225435 -862.89768596 +5409.83567916 3.04882502 2.82007861 +-1277.34161080 -863.24919475 862.97975804 +-193.14089260 0.11950100 0.11994134 +-1277.52243157 863.24943259 -863.11331046 +-193.17597070 0.16713301 -0.02106496 +-1274.64156872 859.96385388 860.17328202 +83.46945758 -0.16730525 -0.06100253 +-863.24919444 -1277.34161103 -862.97975804 +3.04882666 5409.83567944 -2.82007731 +-863.13225496 -1277.48271916 862.89768688 +0.11950094 -193.14089255 -0.11994043 +863.24943320 -1277.52243118 863.11331076 +-0.16730522 83.46945778 0.06100314 +859.96385365 -1274.64156819 -860.17328225 +0.16713979 -193.17596607 0.02106008 +-862.95611199 -862.92132598 -1277.71824411 +2.82004085 -2.82004013 5410.11000835 +862.92132743 862.95611344 -1277.71824587 +-0.11994722 0.11994786 83.84083834 +-862.88110757 862.88110699 -1277.34764097 +0.02099713 0.06108924 -193.17561785 +860.25587487 -860.25587502 -1274.81548840 +-0.06108897 -0.02099687 -193.17561808 +-193.14095465 0.12865765 0.00000015 +-1277.34160508 -863.13224794 862.92133361 +5409.83419867 3.05073968 0.00000092 +-1277.34160584 -863.13224924 -862.92133483 +83.46934214 -0.23660998 -0.00000076 +-1276.15172724 861.66402917 861.66024325 +-193.17585988 -0.00634042 -0.00000031 +-1276.15172694 861.66402940 -861.66024325 +0.11071645 -193.14095243 0.00000046 +-863.24917949 -1277.48270718 862.95613831 +3.05075524 5409.83472478 -0.00000046 +-863.24918117 -1277.48270825 -862.95613923 +0.34066922 -193.17613823 0.00000046 +861.54715094 -1276.01088228 -861.62537295 +-0.09801303 83.46959035 0.00000015 +861.54713538 -1276.01088145 861.62537387 +-0.00000046 -0.00000023 83.84059068 +862.97973867 862.89766010 -1277.71823633 +-0.00000214 -0.00000053 5410.11037574 +-862.97973943 -862.89766079 -1277.71823633 +0.00000015 0.00000008 -193.17558374 +861.52691291 -861.60900269 -1276.08157198 +-0.00000015 -0.00000015 -193.17573814 +-861.52691368 861.60900261 -1276.08157243 +-1277.48271786 -863.13225450 862.89768520 +-193.14089232 0.11950085 -0.11994115 +-1277.34161255 -863.24919673 -862.97975957 +5409.83568051 3.04882517 -2.82007644 +-1277.52243110 863.24943259 863.11330990 +83.46945732 -0.16730494 0.06100319 +-1274.64156796 859.96385342 -860.17328103 +-193.17597041 0.16713331 0.02106477 +-863.24919482 -1277.34161057 862.97975774 +0.11950077 -193.14089270 0.11994160 +-863.13225473 -1277.48271839 -862.89768673 +3.04882502 5409.83568081 2.82007903 +863.24943084 -1277.52242966 -863.11330868 +0.16713324 -193.17597064 -0.02106522 +859.96385510 -1274.64156926 860.17328255 +-0.16730411 83.46945641 -0.06100350 +862.95611161 862.92132537 -1277.71824365 +0.11994725 -0.11994740 83.84083859 +-862.92132606 -862.95611207 -1277.71824548 +-2.82003936 2.82004013 5410.11000806 +862.88110509 -862.88110547 -1277.34764015 +0.06108893 0.02099703 -193.17561792 +-860.25587388 860.25587441 -1274.81548916 +-0.02099726 -0.06108878 -193.17561777 +-193.17613465 -0.23660693 0.00000015 +-1277.52241409 863.24943328 -862.88111478 +83.46934549 0.34066334 -0.00000015 +-1277.52241425 863.24943335 862.88111508 +5404.58897235 -9.71806749 0.00000015 +-1273.31333522 -858.38273960 -858.96245956 +-193.21062369 -0.11938368 0.00000000 +-1273.31333598 -858.38273967 858.96245926 +0.34066342 83.46934572 0.00000015 +863.24943335 -1277.52241402 862.88111478 +-0.23660723 -193.17613480 -0.00000046 +863.24943320 -1277.52241425 -862.88111432 +-9.71806582 5404.58897135 -0.00000183 +-858.38273891 -1273.31333552 -858.96245926 +-0.11938338 -193.21062369 0.00000000 +-858.38273937 -1273.31333598 858.96245987 +-0.00000031 -0.00000008 -193.17559595 +-863.11328229 863.11328297 -1277.34763999 +0.00000000 -0.00000015 -193.17559595 +863.11328305 -863.11328282 -1277.34763984 +0.00000122 -0.00000259 5404.30470550 +-858.80486827 -858.80486866 -1273.17865241 +-0.00000031 0.00000000 83.09905870 +858.80486827 858.80486812 -1273.17865272 +-1276.01089136 861.66402482 -861.60900483 +-193.17596134 -0.16730494 0.02099535 +-1276.15175745 861.54714988 861.52691337 +83.46947097 0.16714109 0.06108436 +-1273.31334651 -858.38273311 -858.80488185 +5404.58493608 -3.04507687 -2.81778617 +-1276.19187193 -861.66399965 861.74280750 +-193.21058304 -0.11920641 -0.12012575 +861.54714972 -1276.15175730 861.52691337 +0.16714140 83.46947120 0.06108451 +861.66402345 -1276.01089022 -861.60900330 +-0.16730487 -193.17596164 0.02099489 +-858.38273281 -1273.31334681 -858.80488063 +-3.04507603 5404.58493554 -2.81778617 +-861.66400079 -1276.19187270 861.74280887 +-0.11920511 -193.21058281 -0.12012498 +-861.62536929 861.66025668 -1276.08157121 +-0.02106026 0.06099877 -193.17561197 +861.66025752 -861.62537051 -1276.08157274 +0.06099923 -0.02106049 -193.17561227 +-858.96244980 -858.96244965 -1273.17866523 +-2.81780608 -2.81780615 5404.30474272 +861.58531232 861.58531248 -1275.71087663 +0.12013467 0.12013460 83.09915619 +83.46958166 -0.00634218 -0.00000023 +-1274.64157002 859.96383191 860.25587098 +-193.17585332 -0.09802844 0.00000023 +-1274.64157155 859.96383290 -860.25587243 +-193.21062064 -0.11939070 -0.00000008 +-1276.19189573 -861.66398638 861.58531118 +5404.58377546 3.62403097 0.00000015 +-1276.19189558 -861.66398615 -861.58531103 +-0.09802859 -193.17585355 -0.00000015 +859.96383206 -1274.64156979 -860.25587113 +-0.00634187 83.46958204 -0.00000008 +859.96383282 -1274.64157132 860.25587212 +-0.11939055 -193.21062041 0.00000000 +-861.66398576 -1276.19189528 861.58531087 +3.62402982 5404.58377698 -0.00000076 +-861.66398927 -1276.19189772 -861.58531331 +0.00000000 0.00000000 -193.17573654 +860.17327676 -860.17327637 -1274.81551212 +0.00000031 0.00000023 -193.17573676 +-860.17327615 860.17327645 -1274.81551258 +0.00000000 0.00000015 83.09907327 +861.74281299 861.74281299 -1275.71086763 +-0.00000046 -0.00000015 5404.30514861 +-861.74281406 -861.74281421 -1275.71086938 +-1276.01088968 861.66402284 861.60900330 +83.46947136 0.16714109 -0.06108436 +-1276.15175722 861.54714957 -861.52691391 +-193.17596141 -0.16730510 -0.02099527 +-1273.31334666 -858.38273281 858.80488124 +-193.21058304 -0.11920641 0.12012636 +-1276.19187285 -861.66400087 -861.74280773 +5404.58493638 -3.04507565 2.81778602 +861.54715133 -1276.15175913 -861.52691490 +-0.16730502 -193.17596118 -0.02099497 +861.66402314 -1276.01088976 861.60900383 +0.16714125 83.46947151 -0.06108497 +-858.38273296 -1273.31334681 858.80488139 +-0.11920686 -193.21058311 0.12012605 +-861.66400079 -1276.19187255 -861.74280811 +-3.04506703 5404.58493432 2.81779319 +861.62536952 -861.66025637 -1276.08157175 +-0.06099938 0.02106080 -193.17561235 +-861.66025645 861.62536929 -1276.08157213 +0.02106049 -0.06099862 -193.17561189 +858.96245049 858.96245041 -1273.17866553 +-0.12013444 -0.12013475 83.09915550 +-861.58531232 -861.58531217 -1275.71087655 +2.81780737 2.81780753 5404.30474547 diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/results/out.silicon b/examples/USER/phonon/dynamical_matrix_command/Silicon/results/out.silicon new file mode 100755 index 0000000000..9920ddac51 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/results/out.silicon @@ -0,0 +1,58 @@ +LAMMPS (16 Jul 2018) +Reading data file ... + orthogonal box = (0 0 0) to (5.431 5.431 5.431) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 8 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4 + ghost atom cutoff = 4 + binsize = 2, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard +Calculating Dynamical Matrix... +Dynamical Matrix calculation took 0.001183 seconds +Finished Calculating Dynamical Matrix +Loop time of 1.22396e+06 on 4 procs for 0 steps with 8 atoms + +0.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00016781 | 0.00041345 | 0.00051464 | 0.0 | 0.00 +Bond | 1.9255e-06 | 2.1775e-06 | 2.4787e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00056143 | 0.00066602 | 0.00090865 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.224e+06 | | |100.00 + +Nlocal: 2 ave 3 max 1 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 56 ave 57 max 55 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 32 ave 48 max 16 min +Histogram: 1 0 0 0 0 2 0 0 0 1 + +Total # of neighbors = 128 +Ave neighs/atom = 16 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/phonon/dynamical_matrix_command/Silicon/silicon_input_file.lmp b/examples/USER/phonon/dynamical_matrix_command/Silicon/silicon_input_file.lmp new file mode 100755 index 0000000000..5066049895 --- /dev/null +++ b/examples/USER/phonon/dynamical_matrix_command/Silicon/silicon_input_file.lmp @@ -0,0 +1,29 @@ +LAMMPS description + + 8 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + + 0.0000000 5.4310000 xlo xhi + 0.0000000 5.4310000 ylo yhi + 0.0000000 5.4310000 zlo zhi + + Atoms + + 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 + 2 2 1 0.0000000 1.3577500 1.3577500 1.3572000 + 3 3 1 0.0000000 2.7155000 2.7155000 0.0000000 + 4 4 1 0.0000000 4.0732500 4.0732500 1.3572000 + 5 5 1 0.0000000 2.7155000 0.0000000 2.7144000 + 6 6 1 0.0000000 4.0732500 1.3577500 4.0732500 + 7 7 1 0.0000000 0.0000000 2.7155000 2.7155000 + 8 8 1 0.0000000 1.3577500 4.0732500 4.0732500 diff --git a/examples/USER/ptm/ptm_example.in b/examples/USER/ptm/ptm_example.in new file mode 100644 index 0000000000..07e4f2acaa --- /dev/null +++ b/examples/USER/ptm/ptm_example.in @@ -0,0 +1,47 @@ +# LAMMPS Input File for Grain Boundaries +# Mark Tschopp, Dec2009 +# Modified by PM Larsen to demonstrate the use of PTM in LAMMPS +# This file will generate a single Sigma5(310) STGB and run PTM + +# ---------- Initialize Simulation --------------------- +clear +units metal +dimension 3 +boundary p p p +atom_style atomic + +# ---------- Create Sigma5(310) Structure --------- +lattice fcc 4.05 +region whole block 0.000000 12.807225 -64.0361225 64.0361225 0.000000 4.050000 units box +create_box 2 whole +region upper block INF INF 0.000000 64.0361225 INF INF units box +lattice fcc 4.05 orient x 0 3 1 orient y 0 -1 3 orient z 1 0 0 +create_atoms 1 region upper +region lower block INF INF -64.0361225 0.000000 INF INF units box +lattice fcc 4.05 orient x 0 3 -1 orient y 0 1 3 orient z 1 0 0 +create_atoms 2 region lower +group upper type 1 +group lower type 2 + +mass 1 1.0 +mass 2 1.0 + +# ---------- Define Interatomic Potential --------------------- +pair_style lj/cut 2.5 +pair_coeff * * 1 1 +pair_coeff 1 1 1 1.1 2.8 + +# ---------- Displace atoms and delete overlapping atoms --------------------- +displace_atoms upper move 0 0 0 units lattice +delete_atoms overlap 0.35 lower upper + +# ---------- Define PTM settings (default structures, RMSD threshold of 0.1) ------------------- +compute ptm all ptm/atom default 0.1 + +# ---------- Dump data into Data file ------------- +reset_timestep 0 +dump 1 all cfg 10000 dump.ptm_example_*.cfg mass type xs ys zs c_ptm[1] c_ptm[2] c_ptm[3] c_ptm[4] c_ptm[5] c_ptm[6] c_ptm[7] +dump_modify 1 element Al Al +run 1 + +print "All done" diff --git a/examples/USER/qtb/methane_qbmsst/methane_qtb.mod b/examples/USER/qtb/methane_qbmsst/methane_qtb.mod index 9ed62b74b5..181fb99d00 100644 --- a/examples/USER/qtb/methane_qbmsst/methane_qtb.mod +++ b/examples/USER/qtb/methane_qbmsst/methane_qtb.mod @@ -38,8 +38,9 @@ mass 2 1.007970 ## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax" #Pair Potentials -pair_style reax 10.0 1 1 1.0e-6 -pair_coeff * * ffield.reax 1 2 +pair_style reax/c NULL +pair_coeff * * ffield.reax C H +fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #Neighbor Style neighbor 2.5 bin diff --git a/examples/USER/qtb/methane_qtb/methane_qtb.in b/examples/USER/qtb/methane_qtb/methane_qtb.in index 7389b65f19..f0ea94a221 100644 --- a/examples/USER/qtb/methane_qtb/methane_qtb.in +++ b/examples/USER/qtb/methane_qtb/methane_qtb.in @@ -44,8 +44,9 @@ mass 2 1.007970 ## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax" #Pair Potentials -pair_style reax 10.0 1 1 1.0e-6 -pair_coeff * * ffield.reax 1 2 +pair_style reax/c NULL +pair_coeff * * ffield.reax C H +fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #Neighbor Style neighbor 2.5 bin diff --git a/examples/USER/smtbq/data.Alpha b/examples/USER/smtbq/data.Alpha old mode 100755 new mode 100644 diff --git a/examples/USER/smtbq/ffield.smtbq.Al b/examples/USER/smtbq/ffield.smtbq.Al old mode 100755 new mode 100644 diff --git a/examples/USER/smtbq/ffield.smtbq.Al2O3 b/examples/USER/smtbq/ffield.smtbq.Al2O3 old mode 100755 new mode 100644 diff --git a/examples/USER/smtbq/ffield.smtbq.TiO2 b/examples/USER/smtbq/ffield.smtbq.TiO2 old mode 100755 new mode 100644 diff --git a/examples/USER/smtbq/in.smtbq.Al b/examples/USER/smtbq/in.smtbq.Al old mode 100755 new mode 100644 diff --git a/examples/USER/smtbq/in.smtbq.Al2O3 b/examples/USER/smtbq/in.smtbq.Al2O3 old mode 100755 new mode 100644 diff --git a/examples/USER/smtbq/in.smtbq.TiO2 b/examples/USER/smtbq/in.smtbq.TiO2 old mode 100755 new mode 100644 diff --git a/examples/USER/yaff/README b/examples/USER/yaff/README new file mode 100644 index 0000000000..af43a61e08 --- /dev/null +++ b/examples/USER/yaff/README @@ -0,0 +1,7 @@ +mof5: + NPT simulation of MOF5 using a QuickFF force field + +mil53al: + NPT simulation of MIL-53(Al) using a QuickFF force field. + If the pressure is high enough (for instance 2000 atm), + a phase transition from large pore to narrow pore is observed diff --git a/examples/USER/yaff/mil53al/lammps.data b/examples/USER/yaff/mil53al/lammps.data new file mode 100644 index 0000000000..7b73c99357 --- /dev/null +++ b/examples/USER/yaff/mil53al/lammps.data @@ -0,0 +1,1545 @@ +Generated by yaff2lammps + + 152 atoms + 184 bonds + 736 angles + 288 dihedrals + 64 impropers + + 8 atom types + 8 bond types + 34 angle types + 9 dihedral types + 3 improper types + + 0.0000000000000000000000000000000000 13.3259954452999984653160936431959271 xlo xhi + 0.0000000000000000000000000000000000 17.0769005354000000806991010904312134 ylo yhi + 0.0000000000000000000000000000000000 12.5451650575000002163505996577441692 zlo zhi + 0.2406519637999999794431005284423009 -0.0003290864999999999263892436207612 0.0000597691999999999968857904153463 xy xz yz + +Masses + + 1 15.99940000 # O_HY + 2 15.99940000 # O_CA + 3 1.00794000 # H_HY + 4 1.00794000 # H_PH + 5 26.98153860 # AL + 6 12.01070000 # C_PH + 7 12.01070000 # C_PC + 8 12.01070000 # C_CA + +Bond Coeffs + + 1 567.89714613 0.99006574 + 2 149.93642745 1.86984652 + 3 111.04240192 1.91161348 + 4 389.90538840 1.09141352 + 5 491.67603879 1.38895490 + 6 451.37211172 1.40304450 + 7 668.04674737 1.27972749 + 8 320.55756064 1.49110450 + +Angle Coeffs + + 1 cosine/periodic 2.83639133 1 4 + 2 cross 6.00819953 13.51503788 20.21646410 1.85789452 0.98840688 111.64709450 + 3 cross 6.00819953 20.21646410 13.51503788 0.98840688 1.85789452 111.64709450 + 4 cross 44.73850113 10.65965583 10.65965583 1.85789452 1.85789452 128.05371526 + 5 cross 79.26686011 18.67531488 42.84377495 1.90495331 1.27905582 132.82471928 + 6 cross 79.26686011 42.84377495 18.67531488 1.27905582 1.90495331 132.82471928 + 7 cross -6.85938357 0.00000000 0.00000000 1.85789452 1.85789452 0.00000000 + 8 cross 20.15880651 47.33122583 34.90884408 1.90495331 1.85789452 89.96038503 + 9 cross 20.15880651 34.90884408 47.33122583 1.85789452 1.90495331 89.96038503 + 10 cross 26.34746514 0.00000000 0.00000000 1.90495331 1.90495331 0.00000000 + 11 cross 29.49811022 32.88373608 17.10597622 1.09150478 1.40308083 119.48992692 + 12 cross 29.49811022 17.10597622 32.88373608 1.40308083 1.09150478 119.48992692 + 13 cross 130.12394367 9.80817840 18.96121618 1.40308083 1.38855980 120.04435536 + 14 cross 130.12394367 18.96121618 9.80817840 1.38855980 1.40308083 120.04435536 + 15 cross 26.93982909 21.36148219 26.91818347 1.38855980 1.09150478 120.51713090 + 16 cross 26.93982909 26.91818347 21.36148219 1.09150478 1.38855980 120.51713090 + 17 cross 69.39565871 31.02625485 12.91121121 1.49380304 1.40308083 120.04236743 + 18 cross 69.39565871 12.91121121 31.02625485 1.40308083 1.49380304 120.04236743 + 19 cross 132.39591455 8.36520076 8.36520076 1.40308083 1.40308083 119.90683966 + 20 cross 101.87765421 105.70691653 47.75221042 1.27905582 1.49380304 117.59476167 + 21 cross 101.87765421 47.75221042 105.70691653 1.49380304 1.27905582 117.59476167 + 22 cross 183.45287073 91.94550669 91.94550669 1.27905582 1.27905582 124.82435184 + 23 harmonic 16.58040240 109.62517017 + 24 harmonic 17.35339453 114.44875517 + 25 harmonic 17.77569321 132.30806010 + 26 harmonic 31.05808424 89.91290461 + 27 harmonic 35.90327756 119.61990442 + 28 harmonic 65.78425626 120.00645318 + 29 harmonic 31.59874504 120.45871258 + 30 harmonic 43.33676649 120.04493381 + 31 harmonic 62.87326877 119.94842490 + 32 harmonic 75.47920221 117.59298491 + 33 harmonic 76.76979213 124.86144100 + 34 cosine/squared 1689.15160421 180.00000000 + +Dihedral Coeffs + + 1 1 3.73165017 2 -180.00000000 + 2 1 2.24530337 2 -180.00000000 + 3 1 4.66917332 2 -180.00000000 + 4 1 3.98899930 2 -180.00000000 + 5 1 3.29635668 2 -180.00000000 + 6 1 1.54619053 2 -180.00000000 + 7 1 3.86252462 2 -180.00000000 + 8 1 2.05124797 2 -180.00000000 + 9 1 2.35456853 2 -180.00000000 + +Improper Coeffs + + 1 9.10278571 0.00000000 + 2 167.11786187 0.00000000 + 3 18.17859622 0.00000000 + +Pair Coeffs + + 1 0.059000000000 1.820000000000 1.132500000000 # O_HY + 2 0.059000000000 1.820000000000 1.132500000000 # O_CA + 3 0.016000000000 1.600000000000 0.730800000000 # H_HY + 4 0.020000000000 1.620000000000 0.730800000000 # H_PH + 5 0.116000000000 2.360000000000 1.674200000000 # AL + 6 0.056000000000 1.940000000000 1.170300000000 # C_PH + 7 0.056000000000 1.940000000000 1.170300000000 # C_PC + 8 0.056000000000 1.940000000000 1.170300000000 # C_CA + +Atoms + + 1 1 1 -1.2098756939999999460155777342151850 6.7153870720493431534237060986924917 4.2828041318282634719594170746859163 8.5866133816897338704166031675413251 + 2 1 1 -1.2098756939999999460155777342151850 13.3783843949194771738575582276098430 4.2828041318282634719594170746859163 8.5866133816897338704166031675413251 + 3 1 1 -1.2098756939999999460155777342151850 3.5035237129981489090368995675817132 12.8223120918310673488349493709392846 2.3141018836642901490563417610246688 + 4 1 1 -1.2098756939999999460155777342151850 10.1665216355380785273609944852069020 12.8223120918310673488349493709392846 2.3141018836642901490563417610246688 + 5 1 1 -1.2098756939999999460155777342151850 6.8349996196255871083735655702184886 12.8213427865959719298416530364193022 3.9586200971404887916094139654887840 + 6 1 1 -1.2098756939999999460155777342151850 13.4979977420554568823263252852484584 12.8213427865959701534848136361688375 3.9586200971404887916094139654887840 + 7 1 1 -1.2098756939999999460155777342151850 3.3839079367670850118088310409802943 4.2840038831740319125174210057593882 10.2311117738051464698401105124503374 + 8 1 1 -1.2098756939999999460155777342151850 10.0469052596372208085995225701481104 4.2840038831740310243390013056341559 10.2311117738051464698401105124503374 + 9 1 2 -0.7445643530000000120949721349461470 1.2589905770693332609511116970679723 14.0689460511913626561408818815834820 1.8089686548556627165851296012988314 + 10 1 2 -0.7445643530000000120949721349461470 7.9219883930013077488752060162369162 14.0689460511913626561408818815834820 1.8089686548556627165851296012988314 + 11 1 2 -0.7445643530000000120949721349461470 4.4707674159202488439746048243250698 5.5288543253806796684557411936111748 8.0795827217564895050827544764615595 + 12 1 2 -0.7445643530000000120949721349461470 11.1337651385702471884542319457978010 5.5288543253806796684557411936111748 8.0795827217564895050827544764615595 + 13 1 2 -0.7445643530000000120949721349461470 1.2229986327132931211991717646014877 2.7734064633669284205552685307338834 10.4955229434339933902720076730474830 + 14 1 2 -0.7445643530000000120949721349461470 7.8859965552532269583707602578215301 2.7734064633669279764660586806712672 10.4955229434339933902720076730474830 + 15 1 2 -0.7445643530000000120949721349461470 4.6742044121247552368458855198696256 11.3101997821180297876253462163731456 4.2205434978126090683758775412570685 + 16 1 2 -0.7445643530000000120949721349461470 11.3372021347747544695039323414675891 11.3101997821180297876253462163731456 4.2205434978126090683758775412570685 + 17 1 2 -0.7445643530000000120949721349461470 5.5525225224355230224659862869884819 5.7375722500320405217166808142792434 10.5597464481615510578649264061823487 + 18 1 2 -0.7445643530000000120949721349461470 12.2155206315393947136271890485659242 5.7375722500320396335382611141540110 10.5597464481615510578649264061823487 + 19 1 2 -0.7445643530000000120949721349461470 2.3407580474861306996103849087376148 14.2746180205582611222325795097276568 4.2891813575851065465371902973856777 + 20 1 2 -0.7445643530000000120949721349461470 9.0037557701361325968036908307112753 14.2746180205582593458757401094771922 4.2891813575851065465371902973856777 + 21 1 2 -0.7445643530000000120949721349461470 5.7700538186296190801272132375743240 11.5405550825335865283705061301589012 1.8195962287082991792885877657681704 + 22 1 2 -0.7445643530000000120949721349461470 12.4330511414997584296315835672430694 11.5405550825335865283705061301589012 1.8195962287082991792885877657681704 + 23 1 2 -0.7445643530000000120949721349461470 2.3187182063798501552298603201052174 3.0004106930250986629005183203844354 8.0941017932647998378570264321751893 + 24 1 2 -0.7445643530000000120949721349461470 8.9817157424659139763889470486901700 3.0004106930250982188113084703218192 8.0941017932647998378570264321751893 + 25 1 2 -0.7445643530000000120949721349461470 5.6502316143841939677372465666849166 3.0020828644755410685718288732459769 10.7252833635608215701040535350330174 + 26 1 2 -0.7445643530000000120949721349461470 12.3132293370342029703579100896604359 3.0020828644755406244826190231833607 10.7252833635608215701040535350330174 + 27 1 2 -0.7445643530000000120949721349461470 2.4385834497316842828240623930469155 11.5390906922377300958260093466378748 4.4515765998441914064187585609033704 + 28 1 2 -0.7445643530000000120949721349461470 9.1015815721615513922415630077011883 11.5390906922377300958260093466378748 4.4515765998441914064187585609033704 + 29 1 2 -0.7445643530000000120949721349461470 5.6722249356407399289992099511437118 14.2759679355859336880030241445638239 1.9851114660623476737555392901413143 + 30 1 2 -0.7445643530000000120949721349461470 12.3352230580706052620598711655475199 14.2759679355859336880030241445638239 1.9851114660623476737555392901413143 + 31 1 2 -0.7445643530000000120949721349461470 2.2210375988136932257077660324284807 5.7360095476548309534337022341787815 8.2560278212604032432864187285304070 + 32 1 2 -0.7445643530000000120949721349461470 8.8840349216838294665876674116589129 5.7360095476548309534337022341787815 8.2560278212604032432864187285304070 + 33 1 2 -0.7445643530000000120949721349461470 1.3426929459297589630750735523179173 11.3116032563078015016344579635187984 2.0503536005570812683629355888115242 + 34 1 2 -0.7445643530000000120949721349461470 8.0056903754078607704514070064760745 11.3116032563078015016344579635187984 2.0503536005570812683629355888115242 + 35 1 2 -0.7445643530000000120949721349461470 4.5544349664199854643698017753195018 2.7717800127098115581247839145362377 8.3243804039794877525082483771257102 + 36 1 2 -0.7445643530000000120949721349461470 11.2174326890699891379199470975436270 2.7717800127098111140355740644736215 8.3243804039794877525082483771257102 + 37 1 2 -0.7445643530000000120949721349461470 1.1392762498379640501156018217443489 5.5307225590439976770085195312276483 10.7363410985781104756142667611129582 + 38 1 2 -0.7445643530000000120949721349461470 7.8022735727081062861998361768200994 5.5307225590439967888300998311024159 10.7363410985781104756142667611129582 + 39 1 2 -0.7445643530000000120949721349461470 4.5904838756409240829725604271516204 14.0673016329479629860088607529178262 4.4653546409977158404558394977357239 + 40 1 2 -0.7445643530000000120949721349461470 11.2534815982909286447011254495009780 14.0673016329479629860088607529178262 4.4653546409977158404558394977357239 + 41 1 3 0.5185263799999999534406924794893712 6.7033022636923433879019285086542368 4.6749920341423978342731970769818872 7.7032864563136307367585686733946204 + 42 1 3 0.5185263799999999534406924794893712 13.3662995865624836255847185384482145 4.6749920341423969460947773768566549 7.7032864563136307367585686733946204 + 43 1 3 0.5185263799999999534406924794893712 3.4911946343224471434041333850473166 13.2152028467359965446803471422754228 1.4310936932968010282252180331852287 + 44 1 3 0.5185263799999999534406924794893712 10.1541925435363875607208683504723012 13.2152028467359947683235077420249581 1.4310936932968010282252180331852287 + 45 1 3 0.5185263799999999534406924794893712 6.8226445109087379137235984671860933 13.2137951050594022461837084847502410 4.8418266265675384829592076130211353 + 46 1 3 0.5185263799999999534406924794893712 13.4856422335587406990953240892849863 13.2137951050594004698268690844997764 4.8418266265675384829592076130211353 + 47 1 3 0.5185263799999999534406924794893712 3.3718390257973132051461107039358467 4.6776567735304457329448268865235150 11.1137888972667671083627283223904669 + 48 1 3 0.5185263799999999534406924794893712 10.0348367484473133259825772256590426 4.6776567735304457329448268865235150 11.1137888972667671083627283223904669 + 49 1 4 0.1519691589999999925542084611151950 2.3150111389406484718733736372087151 15.7561391408537811997803146368823946 0.3851155792041089376276374878216302 + 50 1 4 0.1519691589999999925542084611151950 8.9780090614805825310895670554600656 15.7561391408537811997803146368823946 0.3851155792041089376276374878216302 + 51 1 4 0.1519691589999999925542084611151950 5.5251997890205615249215043149888515 7.2122227707358952386584860505536199 6.6487285031154712555689911823719740 + 52 1 4 0.1519691589999999925542084611151950 12.1881975116705607575795511365868151 7.2122227707358943504800663504283875 6.6487285031154712555689911823719740 + 53 1 4 0.1519691589999999925542084611151950 2.1513768927132632668985934287775308 0.7793385220131339163884831577888690 11.5512885193109173798120536957867444 + 54 1 4 0.1519691589999999925542084611151950 8.8143748152531955497579474467784166 0.7793385220131333612769708452105988 11.5512885193109173798120536957867444 + 55 1 4 0.1519691589999999925542084611151950 5.6018395825408164867553750809747726 9.3122840258958383685694570885971189 5.2698941286277101170298919896595180 + 56 1 4 0.1519691589999999925542084611151950 12.2648377049706844843512953957542777 9.3122840258958365922126176883466542 5.2698941286277101170298919896595180 + 57 1 4 0.1519691589999999925542084611151950 4.6402743945654769675002171425148845 7.7570678771031307263683629571460187 11.5742489313024528030382498400285840 + 58 1 4 0.1519691589999999925542084611151950 11.3032725036693442177693214034661651 7.7570678771031298381899432570207864 11.5742489313024528030382498400285840 + 59 1 4 0.1519691589999999925542084611151950 1.4289916763510370767420454285456799 16.2937782613533990172527410322800279 5.3045340265619520536688469292130321 + 60 1 4 0.1519691589999999925542084611151950 8.0919889992211722073989221826195717 16.2937782613533954645390622317790985 5.3045340265619520536688469292130321 + 61 1 4 0.1519691589999999925542084611151950 4.7188867445007129930445444188080728 9.8576336883462030158398192725144327 0.4106092614660375450519325113418745 + 62 1 4 0.1519691589999999925542084611151950 11.3818848669305765497483662329614162 9.8576336883462012394829798722639680 0.4106092614660375450519325113418745 + 63 1 4 0.1519691589999999925542084611151950 1.2672446555857233008168805099558085 1.3174924965356069606059463694691658 6.6860210385656291265377149102278054 + 64 1 4 0.1519691589999999925542084611151950 7.9302420850638259963716336642391980 1.3174924965356062944721315943752415 6.6860210385656291265377149102278054 + 65 1 4 0.1519691589999999925542084611151950 4.5976454677133533621713468164671212 1.3167699335050779829714429070008919 12.1295236794261001023187418468296528 + 66 1 4 0.1519691589999999925542084611151950 11.2606431903633534830078133381903172 1.3167699335050770947930232068756595 12.1295236794261001023187418468296528 + 67 1 4 0.1519691589999999925542084611151950 1.3874618992261169569957246494595893 9.8559985125562405983146163634955883 5.8599964503548598315774142974987626 + 68 1 4 0.1519691589999999925542084611151950 8.0504595152681570624508822220377624 9.8559985125562370456009375629946589 5.8599964503548598315774142974987626 + 69 1 4 0.1519691589999999925542084611151950 4.7594768289705067232375768071506172 16.2928537268444415531121194362640381 0.9657755315474335633396663070016075 + 70 1 4 0.1519691589999999925542084611151950 11.4224745516205032913603645283728838 16.2928537268444380003984406357631087 0.9657755315474335633396663070016075 + 71 1 4 0.1519691589999999925542084611151950 1.3090438015508472080483670652029105 7.7552807308893543236649747996125370 7.2413518635770861564537881349679083 + 72 1 4 0.1519691589999999925542084611151950 7.9720419239807123190644233545754105 7.7552807308893543236649747996125370 7.2413518635770861564537881349679083 + 73 1 4 0.1519691589999999925542084611151950 2.2705998288829158937573993171099573 9.3150495706767486581156845204532146 0.9992716491478911278178998145449441 + 74 1 4 0.1519691589999999925542084611151950 8.9335973516429838525709783425554633 9.3150495706767468817588451202027500 0.9992716491478911278178998145449441 + 75 1 4 0.1519691589999999925542084611151950 5.4818417666741723337509029079228640 0.7738074986951422040704073879169300 7.2745362714613577281852485612034798 + 76 1 4 0.1519691589999999925542084611151950 12.1448398891040394431684035225771368 0.7738074986951416489588950753386598 7.2745362714613577281852485612034798 + 77 1 4 0.1519691589999999925542084611151950 2.1937673007028561933395849337102845 7.2151514782616867904607715900056064 12.1654336247804373272174416342750192 + 78 1 4 0.1519691589999999925542084611151950 8.8567648234629228198855344089679420 7.2151514782616867904607715900056064 12.1654336247804373272174416342750192 + 79 1 4 0.1519691589999999925542084611151950 5.6453609802319695276651145832147449 15.7507340863305405065375452977605164 5.8955942218219092865183483809232712 + 80 1 4 0.1519691589999999925542084611151950 12.3083583031021088771694849128834903 15.7507340863305387301807058975100517 5.8955942218219092865183483809232712 + 81 1 5 2.0909989460000000249806362262461334 1.7220884276321977157664377955370583 4.2577041896622827010787659673951566 9.3989182512193298890679216128773987 + 82 1 5 2.0909989460000000249806362262461334 8.3850859503922716697843497968278825 4.2577041896622818129003462672699243 9.3989182512193298890679216128773987 + 83 1 5 2.0909989460000000249806362262461334 5.1732895332567778723387164063751698 12.7961141377704930022218832164071500 3.1261246626124026271043021552031860 + 84 1 5 2.0909989460000000249806362262461334 11.8362872559067771049967632279731333 12.7961141377704930022218832164071500 3.1261246626124026271043021552031860 + 85 1 5 2.0909989460000000249806362262461334 1.8417926657907308651829225709661841 12.7961386721601790839031309587880969 3.1465567471285815770443150540813804 + 86 1 5 2.0909989460000000249806362262461334 8.5047905883306658125775356893427670 12.7961386721601773075462915585376322 3.1465567471285815770443150540813804 + 87 1 5 2.0909989460000000249806362262461334 5.0535778772553525683974839921575040 4.2576796083468551046280481386929750 9.4188173794883720546522454242222011 + 88 1 5 2.0909989460000000249806362262461334 11.7165752001254901415450149215757847 4.2576796083468533282712087384425104 9.4188173794883720546522454242222011 + 89 1 6 -0.1065741179999999954652878386696102 1.4141707527268658761698816306306981 16.3400809537558444617388886399567127 0.2022529879698692911738078237249283 + 90 1 6 -0.1065741179999999954652878386696102 8.0771686752667974928954208735376596 16.3400809537558444617388886399567127 0.2022529879698692911738078237249283 + 91 1 6 -0.1065741179999999954652878386696102 4.6246955781035241628273979586083442 7.7975351373134911270312841224949807 6.4685670866407551926613450632430613 + 92 1 6 -0.1065741179999999954652878386696102 11.2876933007535207309501856798306108 7.7975351373134911270312841224949807 6.4685670866407551926613450632430613 + 93 1 6 -0.1065741179999999954652878386696102 1.2180418815135878318756113003473729 0.4262156085319599996275030662218342 11.9882078772904936414533949573524296 + 94 1 6 -0.1065741179999999954652878386696102 7.8810392976656951091740666015539318 0.4262156085319593334936882911279099 11.9882078772904936414533949573524296 + 95 1 6 -0.1065741179999999954652878386696102 4.6691704987195228326868345902767032 8.9605484349032789026523460051976144 5.7093670549547432813142222585156560 + 96 1 6 -0.1065741179999999954652878386696102 11.3321682213695300589506587130017579 8.9605484349032771262955066049471498 5.7093670549547432813142222585156560 + 97 1 6 -0.1065741179999999954652878386696102 5.5731262922007358540099630772601813 8.1037524473176567596510722069069743 12.0169282136407069572214822983369231 + 98 1 6 -0.1065741179999999954652878386696102 12.2361240148507377512032689992338419 8.1037524473176549832942328066565096 12.0169282136407069572214822983369231 + 99 1 6 -0.1065741179999999954652878386696102 2.3619457998798174536148053448414430 16.6401915820548325086747354362159967 5.7472080650212156172074173809960485 + 100 1 6 -0.1065741179999999954652878386696102 9.0249439223096850071215158095583320 16.6401915820548325086747354362159967 5.7472080650212156172074173809960485 + 101 1 6 -0.1065741179999999954652878386696102 5.6164918446169611598861592938192189 9.2670862695492175475919793825596571 0.2304860073834236744438896948850015 + 102 1 6 -0.1065741179999999954652878386696102 12.2794899670468264929468205082230270 9.2670862695492157712351399823091924 0.2304860073834236744438896948850015 + 103 1 6 -0.1065741179999999954652878386696102 2.1646735340058396168672061321558431 0.7266775681237089834496600815327838 6.5059044961463232681353474617935717 + 104 1 6 -0.1065741179999999954652878386696102 8.8276710567659080197699950076639652 0.7266775681237084283381477689545136 6.5059044961463232681353474617935717 + 105 1 6 -0.1065741179999999954652878386696102 5.4954840105190072563345893286168575 0.7272885255903810408639742490777280 12.3119305800847929077690423582680523 + 106 1 6 -0.1065741179999999954652878386696102 12.1584817331690135944199937512166798 0.7272885255903803747301594739838038 12.3119305800847929077690423582680523 + 107 1 6 -0.1065741179999999954652878386696102 2.2849532575684836643858943716622889 9.2651606566280424459591813501901925 6.0397320212017060470088836154900491 + 108 1 6 -0.1065741179999999954652878386696102 8.9479509802184900024712987942621112 9.2651606566280424459591813501901925 6.0397320212017060470088836154900491 + 109 1 6 -0.1065741179999999954652878386696102 5.6929776458884013834449433488771319 16.6407061629956416481945780105888844 0.5254053499251585268581266063847579 + 110 1 6 -0.1065741179999999954652878386696102 12.3559757549922686337140476098284125 16.6407061629956380954808992100879550 0.5254053499251585268581266063847579 + 111 1 6 -0.1065741179999999954652878386696102 2.2418392805257347788483457406982780 8.1017188456549362740588549058884382 6.7983615238712307160540149197913706 + 112 1 6 -0.1065741179999999954652878386696102 8.9048370031757357878632319625467062 8.1017188456549362740588549058884382 6.7983615238712307160540149197913706 + 113 1 6 -0.1065741179999999954652878386696102 1.3378988445639905524586765750427730 8.9631021552237744032254340709187090 0.5600409072322938275334536228911020 + 114 1 6 -0.1065741179999999954652878386696102 8.0008963673240636182981688762083650 8.9631021552237744032254340709187090 0.5600409072322938275334536228911020 + 115 1 6 -0.1065741179999999954652878386696102 4.5490129888977781646985931729432195 0.4220911682453661883940299048845191 6.8353863705893926905332591559272259 + 116 1 6 -0.1065741179999999954652878386696102 11.2120103117679210669166423031128943 0.4220911682453655777713663610484218 6.8353863705893926905332591559272259 + 117 1 6 -0.1065741179999999954652878386696102 1.2931697223744265112799212147365324 7.8002126371303779350796503422316164 12.3459248034638537916407585726119578 + 118 1 6 -0.1065741179999999954652878386696102 7.9561673517424651436158455908298492 7.8002126371303779350796503422316164 12.3459248034638537916407585726119578 + 119 1 6 -0.1065741179999999954652878386696102 4.7449200366800932116007061267737299 16.3360242466580523057473328663036227 6.0761321312451688214650857844389975 + 120 1 6 -0.1065741179999999954652878386696102 11.4079181457839649027619088883511722 16.3360242466580523057473328663036227 6.0761321312451688214650857844389975 + 121 1 7 -0.1475182609999999838734652257699054 6.8625612135502791488761431537568569 15.8993490470899345723410078790038824 0.7462376897096898442640622306498699 + 122 1 7 -0.1475182609999999838734652257699054 13.5255589362002837106047081761062145 15.8993490470899345723410078790038824 0.7462376897096898442640622306498699 + 123 1 7 -0.1475182609999999838734652257699054 3.4109618177191207699650021822890267 7.3586684715520229715934874548111111 7.0160031640105362527037868858315051 + 124 1 7 -0.1475182609999999838734652257699054 10.0739595403691204467122588539496064 7.3586684715520220834150677546858788 7.0160031640105362527037868858315051 + 125 1 7 -0.1475182609999999838734652257699054 0.0473415571287404482458960330859554 1.1642431334386127428359714031103067 11.7662756401595451904995570657774806 + 126 1 7 -0.1475182609999999838734652257699054 6.7103393197567315908713680983055383 1.1642431334386122987467615530476905 11.7662756401595451904995570657774806 + 127 1 7 -0.1475182609999999838734652257699054 3.4989796446374041849480818200390786 9.7004408763167386808845549239777029 5.4908995164190423921013461949769408 + 128 1 7 -0.1475182609999999838734652257699054 10.1619773672874043057845483417622745 9.7004408763167351281708761234767735 5.4908995164190423921013461949769408 + 129 1 7 -0.1475182609999999838734652257699054 6.7423569930703077801581457606516778 7.3609697445742119370493128371890634 11.7989650409209776427132965181954205 + 130 1 7 -0.1475182609999999838734652257699054 13.4053547157203087891730319825001061 7.3609697445742101606924734369385988 11.7989650409209776427132965181954205 + 131 1 7 -0.1475182609999999838734652257699054 3.5309961971541143910258142568636686 15.8971691701905903926217433763667941 5.5291046875368072832657162507530302 + 132 1 7 -0.1475182609999999838734652257699054 10.1939941196940502265988470753654838 15.8971691701905903926217433763667941 5.5291046875368072832657162507530302 + 133 1 7 -0.1475182609999999838734652257699054 0.1675527733465424773395824331601034 9.7025773236021279899432556703686714 0.7790777077228052682755787827773020 + 134 1 7 -0.1475182609999999838734652257699054 6.8305507092124733148352788703050464 9.7025773236021279899432556703686714 0.7790777077228052682755787827773020 + 135 1 7 -0.1475182609999999838734652257699054 3.3788922890951527122638253786135465 1.1619455116749999312730778910918161 7.0543290948871408829745632829144597 + 136 1 7 -0.1475182609999999838734652257699054 10.0418900117451528331002919003367424 1.1619455116749990430946581909665838 7.0543290948871408829745632829144597 + 137 1 8 0.8460320690000000531938439962686971 6.8158435147629843342542699247132987 14.6566180822766263247558526927605271 1.5740911748083665777642181637929752 + 138 1 8 0.8460320690000000531938439962686971 13.4788412374129844550907364464364946 14.6566180822766263247558526927605271 1.5740911748083665777642181637929752 + 139 1 8 0.8460320690000000531938439962686971 3.3645677309728028170354718895396218 6.1163711265005069606104370905086398 7.8445080317144935122541937744244933 + 140 1 8 0.8460320690000000531938439962686971 10.0275656535127346558056160574778914 6.1163711265005060724320173903834075 7.8445080317144935122541937744244933 + 141 1 8 0.8460320690000000531938439962686971 0.0895185086047598360670107808800822 2.4034399294411441516672311990987509 10.9344634655011496704446471994742751 + 142 1 8 0.8460320690000000531938439962686971 6.7525164044927041828714209259487689 2.4034399294411437075780213490361348 10.9344634655011496704446471994742751 + 143 1 8 0.8460320690000000531938439962686971 3.5408813332418129782297455676598474 10.9401060095762083790305041475221515 4.6597715425177188564020980265922844 + 144 1 8 0.8460320690000000531938439962686971 10.2038790558918126549770022393204272 10.9401060095762083790305041475221515 4.6597715425177188564020980265922844 + 145 1 8 0.8460320690000000531938439962686971 6.6960210710517644727701735973823816 6.1182853663466376659130219195503742 10.9710262110644158894956490257754922 + 146 1 8 0.8460320690000000531938439962686971 13.3590187937017663699634795193560421 6.1182853663466376659130219195503742 10.9710262110644158894956490257754922 + 147 1 8 0.8460320690000000531938439962686971 3.4843639165565232218568780808709562 14.6549005775032945564362307777628303 4.7005710286790414187407805002294481 + 148 1 8 0.8460320690000000531938439962686971 10.1473614393165885161351980059407651 14.6549005775032945564362307777628303 4.7005710286790414187407805002294481 + 149 1 8 0.8460320690000000531938439962686971 0.2093718873377909683863862255748245 10.9417709628228116969239636091515422 1.6109077843317383127441644319333136 + 150 1 8 0.8460320690000000531938439962686971 6.8723694634018412941145470540504903 10.9417709628228116969239636091515422 1.6109077843317383127441644319333136 + 151 1 8 0.8460320690000000531938439962686971 3.4210085616731804591950094618368894 2.4015655238668487392317274498054758 7.8855124055115330961029940226580948 + 152 1 8 0.8460320690000000531938439962686971 10.0840062843231805800314759835600853 2.4015655238668482951425175997428596 7.8855124055115330961029940226580948 + +Bonds + + 1 1 41 1 + 2 1 42 2 + 3 1 43 3 + 4 1 44 4 + 5 1 45 5 + 6 1 46 6 + 7 1 47 7 + 8 1 48 8 + 9 2 81 2 + 10 2 81 7 + 11 3 81 13 + 12 3 81 23 + 13 3 81 31 + 14 3 81 37 + 15 2 82 1 + 16 2 82 8 + 17 3 82 14 + 18 3 82 24 + 19 3 82 32 + 20 3 82 38 + 21 2 83 3 + 22 2 83 5 + 23 3 83 15 + 24 3 83 21 + 25 3 83 29 + 26 3 83 39 + 27 2 84 4 + 28 2 84 6 + 29 3 84 16 + 30 3 84 22 + 31 3 84 30 + 32 3 84 40 + 33 2 85 3 + 34 2 85 6 + 35 3 85 9 + 36 3 85 19 + 37 3 85 27 + 38 3 85 33 + 39 2 86 4 + 40 2 86 5 + 41 3 86 10 + 42 3 86 20 + 43 3 86 28 + 44 3 86 34 + 45 2 87 1 + 46 2 87 7 + 47 3 87 11 + 48 3 87 17 + 49 3 87 25 + 50 3 87 35 + 51 2 88 2 + 52 2 88 8 + 53 3 88 12 + 54 3 88 18 + 55 3 88 26 + 56 3 88 36 + 57 4 89 49 + 58 4 90 50 + 59 4 91 51 + 60 4 92 52 + 61 4 93 53 + 62 5 93 89 + 63 4 94 54 + 64 5 94 90 + 65 4 95 55 + 66 5 95 91 + 67 4 96 56 + 68 5 96 92 + 69 4 97 57 + 70 4 98 58 + 71 4 99 59 + 72 4 100 60 + 73 4 101 61 + 74 5 101 97 + 75 4 102 62 + 76 5 102 98 + 77 4 103 63 + 78 5 103 99 + 79 4 104 64 + 80 5 104 100 + 81 4 105 65 + 82 4 106 66 + 83 4 107 67 + 84 4 108 68 + 85 4 109 69 + 86 5 109 105 + 87 4 110 70 + 88 5 110 106 + 89 4 111 71 + 90 5 111 107 + 91 4 112 72 + 92 5 112 108 + 93 4 113 73 + 94 4 114 74 + 95 4 115 75 + 96 4 116 76 + 97 4 117 77 + 98 5 117 113 + 99 4 118 78 + 100 5 118 114 + 101 4 119 79 + 102 5 119 115 + 103 4 120 80 + 104 5 120 116 + 105 6 121 90 + 106 6 121 109 + 107 6 122 89 + 108 6 122 110 + 109 6 123 91 + 110 6 123 111 + 111 6 124 92 + 112 6 124 112 + 113 6 125 93 + 114 6 125 106 + 115 6 126 94 + 116 6 126 105 + 117 6 127 95 + 118 6 127 107 + 119 6 128 96 + 120 6 128 108 + 121 6 129 97 + 122 6 129 118 + 123 6 130 98 + 124 6 130 117 + 125 6 131 99 + 126 6 131 119 + 127 6 132 100 + 128 6 132 120 + 129 6 133 102 + 130 6 133 113 + 131 6 134 101 + 132 6 134 114 + 133 6 135 103 + 134 6 135 115 + 135 6 136 104 + 136 6 136 116 + 137 7 137 10 + 138 7 137 29 + 139 8 137 121 + 140 7 138 9 + 141 7 138 30 + 142 8 138 122 + 143 7 139 11 + 144 7 139 31 + 145 8 139 123 + 146 7 140 12 + 147 7 140 32 + 148 8 140 124 + 149 7 141 13 + 150 7 141 26 + 151 8 141 125 + 152 7 142 14 + 153 7 142 25 + 154 8 142 126 + 155 7 143 15 + 156 7 143 27 + 157 8 143 127 + 158 7 144 16 + 159 7 144 28 + 160 8 144 128 + 161 7 145 17 + 162 7 145 38 + 163 8 145 129 + 164 7 146 18 + 165 7 146 37 + 166 8 146 130 + 167 7 147 19 + 168 7 147 39 + 169 8 147 131 + 170 7 148 20 + 171 7 148 40 + 172 8 148 132 + 173 7 149 22 + 174 7 149 33 + 175 8 149 133 + 176 7 150 21 + 177 7 150 34 + 178 8 150 134 + 179 7 151 23 + 180 7 151 35 + 181 8 151 135 + 182 7 152 24 + 183 7 152 36 + 184 8 152 136 + +Angles + + 1 1 37 81 13 + 2 1 37 81 23 + 3 1 37 81 31 + 4 1 23 81 13 + 5 1 31 81 13 + 6 1 31 81 23 + 7 1 38 82 14 + 8 1 38 82 24 + 9 1 38 82 32 + 10 1 24 82 14 + 11 1 32 82 14 + 12 1 32 82 24 + 13 1 39 83 15 + 14 1 39 83 21 + 15 1 39 83 29 + 16 1 21 83 15 + 17 1 29 83 15 + 18 1 29 83 21 + 19 1 40 84 16 + 20 1 40 84 22 + 21 1 40 84 30 + 22 1 22 84 16 + 23 1 30 84 16 + 24 1 30 84 22 + 25 1 33 85 9 + 26 1 33 85 19 + 27 1 33 85 27 + 28 1 19 85 9 + 29 1 27 85 9 + 30 1 27 85 19 + 31 1 34 86 10 + 32 1 34 86 20 + 33 1 34 86 28 + 34 1 20 86 10 + 35 1 28 86 10 + 36 1 28 86 20 + 37 1 35 87 11 + 38 1 35 87 17 + 39 1 35 87 25 + 40 1 17 87 11 + 41 1 25 87 11 + 42 1 25 87 17 + 43 1 36 88 12 + 44 1 36 88 18 + 45 1 36 88 26 + 46 1 18 88 12 + 47 1 26 88 12 + 48 1 26 88 18 + 49 2 82 1 41 + 50 2 87 1 41 + 51 4 87 1 82 + 52 2 81 2 42 + 53 4 88 2 81 + 54 2 88 2 42 + 55 2 85 3 43 + 56 4 85 3 83 + 57 2 83 3 43 + 58 2 84 4 44 + 59 4 86 4 84 + 60 2 86 4 44 + 61 2 83 5 45 + 62 4 86 5 83 + 63 2 86 5 45 + 64 2 84 6 46 + 65 4 85 6 84 + 66 2 85 6 46 + 67 2 81 7 47 + 68 4 87 7 81 + 69 2 87 7 47 + 70 2 82 8 48 + 71 4 88 8 82 + 72 2 88 8 48 + 73 6 138 9 85 + 74 6 137 10 86 + 75 6 139 11 87 + 76 6 140 12 88 + 77 6 141 13 81 + 78 6 142 14 82 + 79 6 143 15 83 + 80 6 144 16 84 + 81 6 145 17 87 + 82 6 146 18 88 + 83 6 147 19 85 + 84 6 148 20 86 + 85 6 150 21 83 + 86 6 149 22 84 + 87 6 151 23 81 + 88 6 152 24 82 + 89 6 142 25 87 + 90 6 141 26 88 + 91 6 143 27 85 + 92 6 144 28 86 + 93 6 137 29 83 + 94 6 138 30 84 + 95 6 139 31 81 + 96 6 140 32 82 + 97 6 149 33 85 + 98 6 150 34 86 + 99 6 151 35 87 + 100 6 152 36 88 + 101 6 146 37 81 + 102 6 145 38 82 + 103 6 147 39 83 + 104 6 148 40 84 + 105 8 37 81 2 + 106 8 37 81 7 + 107 10 37 81 13 + 108 10 37 81 23 + 109 10 37 81 31 + 110 7 7 81 2 + 111 8 13 81 2 + 112 8 13 81 7 + 113 8 23 81 2 + 114 8 23 81 7 + 115 10 23 81 13 + 116 8 31 81 2 + 117 8 31 81 7 + 118 10 31 81 13 + 119 10 31 81 23 + 120 8 38 82 1 + 121 8 38 82 8 + 122 10 38 82 14 + 123 10 38 82 24 + 124 10 38 82 32 + 125 7 8 82 1 + 126 8 14 82 1 + 127 8 14 82 8 + 128 8 24 82 1 + 129 8 24 82 8 + 130 10 24 82 14 + 131 8 32 82 1 + 132 8 32 82 8 + 133 10 32 82 14 + 134 10 32 82 24 + 135 7 5 83 3 + 136 8 39 83 3 + 137 8 39 83 5 + 138 10 39 83 15 + 139 10 39 83 21 + 140 10 39 83 29 + 141 8 15 83 3 + 142 8 15 83 5 + 143 8 21 83 3 + 144 8 21 83 5 + 145 10 21 83 15 + 146 8 29 83 3 + 147 8 29 83 5 + 148 10 29 83 15 + 149 10 29 83 21 + 150 7 6 84 4 + 151 8 40 84 4 + 152 8 40 84 6 + 153 10 40 84 16 + 154 10 40 84 22 + 155 10 40 84 30 + 156 8 16 84 4 + 157 8 16 84 6 + 158 8 22 84 4 + 159 8 22 84 6 + 160 10 22 84 16 + 161 8 30 84 4 + 162 8 30 84 6 + 163 10 30 84 16 + 164 10 30 84 22 + 165 8 33 85 3 + 166 8 33 85 6 + 167 10 33 85 9 + 168 10 33 85 19 + 169 10 33 85 27 + 170 7 6 85 3 + 171 8 9 85 3 + 172 8 9 85 6 + 173 8 19 85 3 + 174 8 19 85 6 + 175 10 19 85 9 + 176 8 27 85 3 + 177 8 27 85 6 + 178 10 27 85 9 + 179 10 27 85 19 + 180 8 34 86 4 + 181 8 34 86 5 + 182 10 34 86 10 + 183 10 34 86 20 + 184 10 34 86 28 + 185 7 5 86 4 + 186 8 10 86 4 + 187 8 10 86 5 + 188 8 20 86 4 + 189 8 20 86 5 + 190 10 20 86 10 + 191 8 28 86 4 + 192 8 28 86 5 + 193 10 28 86 10 + 194 10 28 86 20 + 195 8 35 87 1 + 196 8 35 87 7 + 197 10 35 87 11 + 198 10 35 87 17 + 199 10 35 87 25 + 200 7 7 87 1 + 201 8 11 87 1 + 202 8 11 87 7 + 203 8 17 87 1 + 204 8 17 87 7 + 205 10 17 87 11 + 206 8 25 87 1 + 207 8 25 87 7 + 208 10 25 87 11 + 209 10 25 87 17 + 210 8 36 88 2 + 211 8 36 88 8 + 212 10 36 88 12 + 213 10 36 88 18 + 214 10 36 88 26 + 215 7 8 88 2 + 216 8 12 88 2 + 217 8 12 88 8 + 218 8 18 88 2 + 219 8 18 88 8 + 220 10 18 88 12 + 221 8 26 88 2 + 222 8 26 88 8 + 223 10 26 88 12 + 224 10 26 88 18 + 225 12 122 89 49 + 226 13 122 89 93 + 227 15 93 89 49 + 228 12 121 90 50 + 229 13 121 90 94 + 230 15 94 90 50 + 231 12 123 91 51 + 232 13 123 91 95 + 233 15 95 91 51 + 234 12 124 92 52 + 235 13 124 92 96 + 236 15 96 92 52 + 237 15 89 93 53 + 238 13 125 93 89 + 239 12 125 93 53 + 240 15 90 94 54 + 241 13 126 94 90 + 242 12 126 94 54 + 243 15 91 95 55 + 244 13 127 95 91 + 245 12 127 95 55 + 246 13 128 96 92 + 247 12 128 96 56 + 248 15 92 96 56 + 249 12 129 97 57 + 250 13 129 97 101 + 251 15 101 97 57 + 252 15 102 98 58 + 253 12 130 98 58 + 254 13 130 98 102 + 255 12 131 99 59 + 256 13 131 99 103 + 257 15 103 99 59 + 258 12 132 100 60 + 259 13 132 100 104 + 260 15 104 100 60 + 261 15 97 101 61 + 262 13 134 101 97 + 263 12 134 101 61 + 264 15 98 102 62 + 265 13 133 102 98 + 266 12 133 102 62 + 267 15 99 103 63 + 268 13 135 103 99 + 269 12 135 103 63 + 270 15 100 104 64 + 271 13 136 104 100 + 272 12 136 104 64 + 273 15 109 105 65 + 274 12 126 105 65 + 275 13 126 105 109 + 276 12 125 106 66 + 277 13 125 106 110 + 278 15 110 106 66 + 279 12 127 107 67 + 280 13 127 107 111 + 281 15 111 107 67 + 282 12 128 108 68 + 283 13 128 108 112 + 284 15 112 108 68 + 285 15 105 109 69 + 286 13 121 109 105 + 287 12 121 109 69 + 288 15 106 110 70 + 289 13 122 110 106 + 290 12 122 110 70 + 291 15 107 111 71 + 292 13 123 111 107 + 293 12 123 111 71 + 294 13 124 112 108 + 295 12 124 112 72 + 296 15 108 112 72 + 297 12 133 113 73 + 298 13 133 113 117 + 299 15 117 113 73 + 300 15 118 114 74 + 301 12 134 114 74 + 302 13 134 114 118 + 303 12 135 115 75 + 304 13 135 115 119 + 305 15 119 115 75 + 306 12 136 116 76 + 307 13 136 116 120 + 308 15 120 116 76 + 309 15 113 117 77 + 310 13 130 117 113 + 311 12 130 117 77 + 312 13 129 118 114 + 313 12 129 118 78 + 314 15 114 118 78 + 315 15 115 119 79 + 316 13 131 119 115 + 317 12 131 119 79 + 318 15 116 120 80 + 319 13 132 120 116 + 320 12 132 120 80 + 321 17 137 121 90 + 322 17 137 121 109 + 323 19 109 121 90 + 324 17 138 122 89 + 325 17 138 122 110 + 326 19 110 122 89 + 327 17 139 123 91 + 328 17 139 123 111 + 329 19 111 123 91 + 330 17 140 124 92 + 331 17 140 124 112 + 332 19 112 124 92 + 333 19 106 125 93 + 334 17 141 125 106 + 335 17 141 125 93 + 336 19 105 126 94 + 337 17 142 126 105 + 338 17 142 126 94 + 339 19 107 127 95 + 340 17 143 127 107 + 341 17 143 127 95 + 342 19 108 128 96 + 343 17 144 128 108 + 344 17 144 128 96 + 345 17 145 129 97 + 346 17 145 129 118 + 347 19 118 129 97 + 348 19 117 130 98 + 349 17 146 130 98 + 350 17 146 130 117 + 351 17 147 131 99 + 352 17 147 131 119 + 353 19 119 131 99 + 354 17 148 132 100 + 355 17 148 132 120 + 356 19 120 132 100 + 357 19 113 133 102 + 358 17 149 133 113 + 359 17 149 133 102 + 360 19 114 134 101 + 361 17 150 134 114 + 362 17 150 134 101 + 363 19 115 135 103 + 364 17 151 135 115 + 365 17 151 135 103 + 366 19 116 136 104 + 367 17 152 136 116 + 368 17 152 136 104 + 369 21 121 137 10 + 370 21 121 137 29 + 371 22 29 137 10 + 372 21 122 138 9 + 373 21 122 138 30 + 374 22 30 138 9 + 375 21 123 139 11 + 376 21 123 139 31 + 377 22 31 139 11 + 378 21 124 140 12 + 379 21 124 140 32 + 380 22 32 140 12 + 381 22 26 141 13 + 382 21 125 141 26 + 383 21 125 141 13 + 384 22 25 142 14 + 385 21 126 142 25 + 386 21 126 142 14 + 387 22 27 143 15 + 388 21 127 143 27 + 389 21 127 143 15 + 390 21 128 144 28 + 391 21 128 144 16 + 392 22 28 144 16 + 393 21 129 145 17 + 394 21 129 145 38 + 395 22 38 145 17 + 396 22 37 146 18 + 397 21 130 146 18 + 398 21 130 146 37 + 399 21 131 147 19 + 400 21 131 147 39 + 401 22 39 147 19 + 402 21 132 148 20 + 403 21 132 148 40 + 404 22 40 148 20 + 405 22 33 149 22 + 406 21 133 149 33 + 407 21 133 149 22 + 408 22 34 150 21 + 409 21 134 150 34 + 410 21 134 150 21 + 411 22 35 151 23 + 412 21 135 151 35 + 413 21 135 151 23 + 414 22 36 152 24 + 415 21 136 152 36 + 416 21 136 152 24 + 417 23 82 1 41 + 418 23 87 1 41 + 419 24 87 1 82 + 420 23 81 2 42 + 421 24 88 2 81 + 422 23 88 2 42 + 423 23 85 3 43 + 424 24 85 3 83 + 425 23 83 3 43 + 426 23 84 4 44 + 427 24 86 4 84 + 428 23 86 4 44 + 429 23 83 5 45 + 430 24 86 5 83 + 431 23 86 5 45 + 432 23 84 6 46 + 433 24 85 6 84 + 434 23 85 6 46 + 435 23 81 7 47 + 436 24 87 7 81 + 437 23 87 7 47 + 438 23 82 8 48 + 439 24 88 8 82 + 440 23 88 8 48 + 441 25 138 9 85 + 442 25 137 10 86 + 443 25 139 11 87 + 444 25 140 12 88 + 445 25 141 13 81 + 446 25 142 14 82 + 447 25 143 15 83 + 448 25 144 16 84 + 449 25 145 17 87 + 450 25 146 18 88 + 451 25 147 19 85 + 452 25 148 20 86 + 453 25 150 21 83 + 454 25 149 22 84 + 455 25 151 23 81 + 456 25 152 24 82 + 457 25 142 25 87 + 458 25 141 26 88 + 459 25 143 27 85 + 460 25 144 28 86 + 461 25 137 29 83 + 462 25 138 30 84 + 463 25 139 31 81 + 464 25 140 32 82 + 465 25 149 33 85 + 466 25 150 34 86 + 467 25 151 35 87 + 468 25 152 36 88 + 469 25 146 37 81 + 470 25 145 38 82 + 471 25 147 39 83 + 472 25 148 40 84 + 473 26 37 81 2 + 474 26 37 81 7 + 475 26 13 81 2 + 476 26 13 81 7 + 477 26 23 81 2 + 478 26 23 81 7 + 479 26 31 81 2 + 480 26 31 81 7 + 481 26 38 82 1 + 482 26 38 82 8 + 483 26 14 82 1 + 484 26 14 82 8 + 485 26 24 82 1 + 486 26 24 82 8 + 487 26 32 82 1 + 488 26 32 82 8 + 489 26 39 83 3 + 490 26 39 83 5 + 491 26 15 83 3 + 492 26 15 83 5 + 493 26 21 83 3 + 494 26 21 83 5 + 495 26 29 83 3 + 496 26 29 83 5 + 497 26 40 84 4 + 498 26 40 84 6 + 499 26 16 84 4 + 500 26 16 84 6 + 501 26 22 84 4 + 502 26 22 84 6 + 503 26 30 84 4 + 504 26 30 84 6 + 505 26 33 85 3 + 506 26 33 85 6 + 507 26 9 85 3 + 508 26 9 85 6 + 509 26 19 85 3 + 510 26 19 85 6 + 511 26 27 85 3 + 512 26 27 85 6 + 513 26 34 86 4 + 514 26 34 86 5 + 515 26 10 86 4 + 516 26 10 86 5 + 517 26 20 86 4 + 518 26 20 86 5 + 519 26 28 86 4 + 520 26 28 86 5 + 521 26 35 87 1 + 522 26 35 87 7 + 523 26 11 87 1 + 524 26 11 87 7 + 525 26 17 87 1 + 526 26 17 87 7 + 527 26 25 87 1 + 528 26 25 87 7 + 529 26 36 88 2 + 530 26 36 88 8 + 531 26 12 88 2 + 532 26 12 88 8 + 533 26 18 88 2 + 534 26 18 88 8 + 535 26 26 88 2 + 536 26 26 88 8 + 537 27 122 89 49 + 538 28 122 89 93 + 539 29 93 89 49 + 540 27 121 90 50 + 541 28 121 90 94 + 542 29 94 90 50 + 543 27 123 91 51 + 544 28 123 91 95 + 545 29 95 91 51 + 546 27 124 92 52 + 547 28 124 92 96 + 548 29 96 92 52 + 549 29 89 93 53 + 550 28 125 93 89 + 551 27 125 93 53 + 552 29 90 94 54 + 553 28 126 94 90 + 554 27 126 94 54 + 555 29 91 95 55 + 556 28 127 95 91 + 557 27 127 95 55 + 558 28 128 96 92 + 559 27 128 96 56 + 560 29 92 96 56 + 561 27 129 97 57 + 562 28 129 97 101 + 563 29 101 97 57 + 564 29 102 98 58 + 565 27 130 98 58 + 566 28 130 98 102 + 567 27 131 99 59 + 568 28 131 99 103 + 569 29 103 99 59 + 570 27 132 100 60 + 571 28 132 100 104 + 572 29 104 100 60 + 573 29 97 101 61 + 574 28 134 101 97 + 575 27 134 101 61 + 576 29 98 102 62 + 577 28 133 102 98 + 578 27 133 102 62 + 579 29 99 103 63 + 580 28 135 103 99 + 581 27 135 103 63 + 582 29 100 104 64 + 583 28 136 104 100 + 584 27 136 104 64 + 585 29 109 105 65 + 586 27 126 105 65 + 587 28 126 105 109 + 588 27 125 106 66 + 589 28 125 106 110 + 590 29 110 106 66 + 591 27 127 107 67 + 592 28 127 107 111 + 593 29 111 107 67 + 594 27 128 108 68 + 595 28 128 108 112 + 596 29 112 108 68 + 597 29 105 109 69 + 598 28 121 109 105 + 599 27 121 109 69 + 600 29 106 110 70 + 601 28 122 110 106 + 602 27 122 110 70 + 603 29 107 111 71 + 604 28 123 111 107 + 605 27 123 111 71 + 606 28 124 112 108 + 607 27 124 112 72 + 608 29 108 112 72 + 609 27 133 113 73 + 610 28 133 113 117 + 611 29 117 113 73 + 612 29 118 114 74 + 613 27 134 114 74 + 614 28 134 114 118 + 615 27 135 115 75 + 616 28 135 115 119 + 617 29 119 115 75 + 618 27 136 116 76 + 619 28 136 116 120 + 620 29 120 116 76 + 621 29 113 117 77 + 622 28 130 117 113 + 623 27 130 117 77 + 624 28 129 118 114 + 625 27 129 118 78 + 626 29 114 118 78 + 627 29 115 119 79 + 628 28 131 119 115 + 629 27 131 119 79 + 630 29 116 120 80 + 631 28 132 120 116 + 632 27 132 120 80 + 633 30 137 121 90 + 634 30 137 121 109 + 635 31 109 121 90 + 636 30 138 122 89 + 637 30 138 122 110 + 638 31 110 122 89 + 639 30 139 123 91 + 640 30 139 123 111 + 641 31 111 123 91 + 642 30 140 124 92 + 643 30 140 124 112 + 644 31 112 124 92 + 645 31 106 125 93 + 646 30 141 125 106 + 647 30 141 125 93 + 648 31 105 126 94 + 649 30 142 126 105 + 650 30 142 126 94 + 651 31 107 127 95 + 652 30 143 127 107 + 653 30 143 127 95 + 654 31 108 128 96 + 655 30 144 128 108 + 656 30 144 128 96 + 657 30 145 129 97 + 658 30 145 129 118 + 659 31 118 129 97 + 660 31 117 130 98 + 661 30 146 130 98 + 662 30 146 130 117 + 663 30 147 131 99 + 664 30 147 131 119 + 665 31 119 131 99 + 666 30 148 132 100 + 667 30 148 132 120 + 668 31 120 132 100 + 669 31 113 133 102 + 670 30 149 133 113 + 671 30 149 133 102 + 672 31 114 134 101 + 673 30 150 134 114 + 674 30 150 134 101 + 675 31 115 135 103 + 676 30 151 135 115 + 677 30 151 135 103 + 678 31 116 136 104 + 679 30 152 136 116 + 680 30 152 136 104 + 681 32 121 137 10 + 682 32 121 137 29 + 683 33 29 137 10 + 684 32 122 138 9 + 685 32 122 138 30 + 686 33 30 138 9 + 687 32 123 139 11 + 688 32 123 139 31 + 689 33 31 139 11 + 690 32 124 140 12 + 691 32 124 140 32 + 692 33 32 140 12 + 693 33 26 141 13 + 694 32 125 141 26 + 695 32 125 141 13 + 696 33 25 142 14 + 697 32 126 142 25 + 698 32 126 142 14 + 699 33 27 143 15 + 700 32 127 143 27 + 701 32 127 143 15 + 702 32 128 144 28 + 703 32 128 144 16 + 704 33 28 144 16 + 705 32 129 145 17 + 706 32 129 145 38 + 707 33 38 145 17 + 708 33 37 146 18 + 709 32 130 146 18 + 710 32 130 146 37 + 711 32 131 147 19 + 712 32 131 147 39 + 713 33 39 147 19 + 714 32 132 148 20 + 715 32 132 148 40 + 716 33 40 148 20 + 717 33 33 149 22 + 718 32 133 149 33 + 719 32 133 149 22 + 720 33 34 150 21 + 721 32 134 150 34 + 722 32 134 150 21 + 723 33 35 151 23 + 724 32 135 151 35 + 725 32 135 151 23 + 726 33 36 152 24 + 727 32 136 152 36 + 728 32 136 152 24 + 729 34 7 81 2 + 730 34 8 82 1 + 731 34 5 83 3 + 732 34 6 84 4 + 733 34 6 85 3 + 734 34 5 86 4 + 735 34 7 87 1 + 736 34 8 88 2 + +Dihedrals + + 1 4 125 93 89 49 + 2 7 125 93 89 122 + 3 8 53 93 89 49 + 4 4 53 93 89 122 + 5 4 54 94 90 121 + 6 8 54 94 90 50 + 7 7 126 94 90 121 + 8 4 126 94 90 50 + 9 4 127 95 91 51 + 10 7 127 95 91 123 + 11 8 55 95 91 51 + 12 4 55 95 91 123 + 13 7 128 96 92 124 + 14 4 128 96 92 52 + 15 4 56 96 92 124 + 16 8 56 96 92 52 + 17 8 61 101 97 57 + 18 4 61 101 97 129 + 19 4 134 101 97 57 + 20 7 134 101 97 129 + 21 4 133 102 98 58 + 22 7 133 102 98 130 + 23 8 62 102 98 58 + 24 4 62 102 98 130 + 25 4 135 103 99 59 + 26 7 135 103 99 131 + 27 8 63 103 99 59 + 28 4 63 103 99 131 + 29 4 136 104 100 60 + 30 7 136 104 100 132 + 31 8 64 104 100 60 + 32 4 64 104 100 132 + 33 4 121 109 105 65 + 34 7 121 109 105 126 + 35 8 69 109 105 65 + 36 4 69 109 105 126 + 37 8 70 110 106 66 + 38 4 70 110 106 125 + 39 4 122 110 106 66 + 40 7 122 110 106 125 + 41 4 123 111 107 67 + 42 7 123 111 107 127 + 43 8 71 111 107 67 + 44 4 71 111 107 127 + 45 7 124 112 108 128 + 46 4 124 112 108 68 + 47 4 72 112 108 128 + 48 8 72 112 108 68 + 49 4 130 117 113 73 + 50 7 130 117 113 133 + 51 8 77 117 113 73 + 52 4 77 117 113 133 + 53 4 129 118 114 74 + 54 7 129 118 114 134 + 55 8 78 118 114 74 + 56 4 78 118 114 134 + 57 4 131 119 115 75 + 58 7 131 119 115 135 + 59 8 79 119 115 75 + 60 4 79 119 115 135 + 61 4 132 120 116 76 + 62 7 132 120 116 136 + 63 8 80 120 116 76 + 64 4 80 120 116 136 + 65 2 137 121 90 50 + 66 3 137 121 90 94 + 67 5 109 121 90 50 + 68 1 109 121 90 94 + 69 3 137 121 109 105 + 70 2 137 121 109 69 + 71 1 90 121 109 105 + 72 5 90 121 109 69 + 73 2 138 122 89 49 + 74 3 138 122 89 93 + 75 5 110 122 89 49 + 76 1 110 122 89 93 + 77 1 89 122 110 106 + 78 5 89 122 110 70 + 79 3 138 122 110 106 + 80 2 138 122 110 70 + 81 2 139 123 91 51 + 82 3 139 123 91 95 + 83 5 111 123 91 51 + 84 1 111 123 91 95 + 85 1 91 123 111 107 + 86 5 91 123 111 71 + 87 3 139 123 111 107 + 88 2 139 123 111 71 + 89 2 140 124 92 52 + 90 3 140 124 92 96 + 91 5 112 124 92 52 + 92 1 112 124 92 96 + 93 1 92 124 112 108 + 94 5 92 124 112 72 + 95 3 140 124 112 108 + 96 2 140 124 112 72 + 97 1 106 125 93 89 + 98 5 106 125 93 53 + 99 3 141 125 93 89 + 100 2 141 125 93 53 + 101 2 141 125 106 66 + 102 3 141 125 106 110 + 103 5 93 125 106 66 + 104 1 93 125 106 110 + 105 1 105 126 94 90 + 106 5 105 126 94 54 + 107 3 142 126 94 90 + 108 2 142 126 94 54 + 109 5 94 126 105 65 + 110 1 94 126 105 109 + 111 2 142 126 105 65 + 112 3 142 126 105 109 + 113 1 107 127 95 91 + 114 5 107 127 95 55 + 115 3 143 127 95 91 + 116 2 143 127 95 55 + 117 2 143 127 107 67 + 118 3 143 127 107 111 + 119 5 95 127 107 67 + 120 1 95 127 107 111 + 121 1 108 128 96 92 + 122 5 108 128 96 56 + 123 3 144 128 96 92 + 124 2 144 128 96 56 + 125 2 144 128 108 68 + 126 3 144 128 108 112 + 127 5 96 128 108 68 + 128 1 96 128 108 112 + 129 2 145 129 97 57 + 130 3 145 129 97 101 + 131 5 118 129 97 57 + 132 1 118 129 97 101 + 133 1 97 129 118 114 + 134 5 97 129 118 78 + 135 3 145 129 118 114 + 136 2 145 129 118 78 + 137 5 117 130 98 58 + 138 1 117 130 98 102 + 139 2 146 130 98 58 + 140 3 146 130 98 102 + 141 1 98 130 117 113 + 142 5 98 130 117 77 + 143 3 146 130 117 113 + 144 2 146 130 117 77 + 145 2 147 131 99 59 + 146 3 147 131 99 103 + 147 5 119 131 99 59 + 148 1 119 131 99 103 + 149 1 99 131 119 115 + 150 5 99 131 119 79 + 151 3 147 131 119 115 + 152 2 147 131 119 79 + 153 2 148 132 100 60 + 154 3 148 132 100 104 + 155 5 120 132 100 60 + 156 1 120 132 100 104 + 157 1 100 132 120 116 + 158 5 100 132 120 80 + 159 3 148 132 120 116 + 160 2 148 132 120 80 + 161 1 113 133 102 98 + 162 5 113 133 102 62 + 163 3 149 133 102 98 + 164 2 149 133 102 62 + 165 2 149 133 113 73 + 166 3 149 133 113 117 + 167 5 102 133 113 73 + 168 1 102 133 113 117 + 169 1 114 134 101 97 + 170 5 114 134 101 61 + 171 3 150 134 101 97 + 172 2 150 134 101 61 + 173 5 101 134 114 74 + 174 1 101 134 114 118 + 175 2 150 134 114 74 + 176 3 150 134 114 118 + 177 1 115 135 103 99 + 178 5 115 135 103 63 + 179 3 151 135 103 99 + 180 2 151 135 103 63 + 181 2 151 135 115 75 + 182 3 151 135 115 119 + 183 5 103 135 115 75 + 184 1 103 135 115 119 + 185 1 116 136 104 100 + 186 5 116 136 104 64 + 187 3 152 136 104 100 + 188 2 152 136 104 64 + 189 2 152 136 116 76 + 190 3 152 136 116 120 + 191 5 104 136 116 76 + 192 1 104 136 116 120 + 193 9 121 137 10 86 + 194 9 121 137 29 83 + 195 6 10 137 121 90 + 196 6 10 137 121 109 + 197 6 29 137 121 90 + 198 6 29 137 121 109 + 199 9 122 138 9 85 + 200 9 122 138 30 84 + 201 6 9 138 122 89 + 202 6 9 138 122 110 + 203 6 30 138 122 89 + 204 6 30 138 122 110 + 205 9 123 139 11 87 + 206 9 123 139 31 81 + 207 6 11 139 123 91 + 208 6 11 139 123 111 + 209 6 31 139 123 91 + 210 6 31 139 123 111 + 211 9 124 140 12 88 + 212 9 124 140 32 82 + 213 6 12 140 124 92 + 214 6 12 140 124 112 + 215 6 32 140 124 92 + 216 6 32 140 124 112 + 217 9 125 141 13 81 + 218 9 125 141 26 88 + 219 6 26 141 125 106 + 220 6 26 141 125 93 + 221 6 13 141 125 106 + 222 6 13 141 125 93 + 223 9 126 142 14 82 + 224 9 126 142 25 87 + 225 6 25 142 126 105 + 226 6 25 142 126 94 + 227 6 14 142 126 105 + 228 6 14 142 126 94 + 229 9 127 143 15 83 + 230 9 127 143 27 85 + 231 6 27 143 127 107 + 232 6 27 143 127 95 + 233 6 15 143 127 107 + 234 6 15 143 127 95 + 235 9 128 144 16 84 + 236 9 128 144 28 86 + 237 6 28 144 128 108 + 238 6 28 144 128 96 + 239 6 16 144 128 108 + 240 6 16 144 128 96 + 241 9 129 145 17 87 + 242 9 129 145 38 82 + 243 6 17 145 129 97 + 244 6 17 145 129 118 + 245 6 38 145 129 97 + 246 6 38 145 129 118 + 247 9 130 146 18 88 + 248 9 130 146 37 81 + 249 6 18 146 130 98 + 250 6 18 146 130 117 + 251 6 37 146 130 98 + 252 6 37 146 130 117 + 253 9 131 147 19 85 + 254 9 131 147 39 83 + 255 6 19 147 131 99 + 256 6 19 147 131 119 + 257 6 39 147 131 99 + 258 6 39 147 131 119 + 259 9 132 148 20 86 + 260 9 132 148 40 84 + 261 6 20 148 132 100 + 262 6 20 148 132 120 + 263 6 40 148 132 100 + 264 6 40 148 132 120 + 265 9 133 149 22 84 + 266 9 133 149 33 85 + 267 6 33 149 133 113 + 268 6 33 149 133 102 + 269 6 22 149 133 113 + 270 6 22 149 133 102 + 271 9 134 150 21 83 + 272 9 134 150 34 86 + 273 6 34 150 134 114 + 274 6 34 150 134 101 + 275 6 21 150 134 114 + 276 6 21 150 134 101 + 277 9 135 151 23 81 + 278 9 135 151 35 87 + 279 6 35 151 135 115 + 280 6 35 151 135 103 + 281 6 23 151 135 115 + 282 6 23 151 135 103 + 283 9 136 152 24 82 + 284 9 136 152 36 88 + 285 6 36 152 136 116 + 286 6 36 152 136 104 + 287 6 24 152 136 116 + 288 6 24 152 136 104 + +Impropers + + 1 3 89 49 122 93 + 2 3 90 121 50 94 + 3 3 91 51 123 95 + 4 3 92 124 52 96 + 5 3 93 89 125 53 + 6 3 94 90 54 126 + 7 3 95 91 127 55 + 8 3 96 128 92 56 + 9 3 97 57 129 101 + 10 3 98 58 102 130 + 11 3 99 59 131 103 + 12 3 100 60 132 104 + 13 3 101 97 61 134 + 14 3 102 98 133 62 + 15 3 103 99 135 63 + 16 3 104 100 136 64 + 17 3 105 65 109 126 + 18 3 106 66 125 110 + 19 3 107 67 127 111 + 20 3 108 128 68 112 + 21 3 109 105 121 69 + 22 3 110 106 70 122 + 23 3 111 107 123 71 + 24 3 112 124 108 72 + 25 3 113 73 133 117 + 26 3 114 74 118 134 + 27 3 115 75 135 119 + 28 3 116 76 136 120 + 29 3 117 113 130 77 + 30 3 118 129 114 78 + 31 3 119 115 131 79 + 32 3 120 116 132 80 + 33 1 121 137 90 109 + 34 1 122 89 138 110 + 35 1 123 91 139 111 + 36 1 124 92 140 112 + 37 1 125 106 141 93 + 38 1 126 105 94 142 + 39 1 127 107 143 95 + 40 1 128 108 144 96 + 41 1 129 97 145 118 + 42 1 130 98 117 146 + 43 1 131 99 147 119 + 44 1 132 100 148 120 + 45 1 133 113 149 102 + 46 1 134 114 101 150 + 47 1 135 115 151 103 + 48 1 136 116 152 104 + 49 2 137 121 10 29 + 50 2 138 9 122 30 + 51 2 139 11 123 31 + 52 2 140 124 12 32 + 53 2 141 26 13 125 + 54 2 142 25 14 126 + 55 2 143 27 127 15 + 56 2 144 128 28 16 + 57 2 145 17 129 38 + 58 2 146 18 37 130 + 59 2 147 19 131 39 + 60 2 148 20 132 40 + 61 2 149 33 133 22 + 62 2 150 34 21 134 + 63 2 151 35 135 23 + 64 2 152 36 136 24 diff --git a/examples/USER/yaff/mil53al/lammps.in b/examples/USER/yaff/mil53al/lammps.in new file mode 100644 index 0000000000..a2b6329bbd --- /dev/null +++ b/examples/USER/yaff/mil53al/lammps.in @@ -0,0 +1,42 @@ +######################################### +#General settings +######################################### +units real +atom_style full +boundary p p p +dielectric 1 + +######################################### +#Force field and system specification +######################################### +special_bonds lj 0.000000 0.000000 1.000000 coul 1.000000 1.000000 1.000000 +pair_style mm3/switch3/coulgauss/long 12.0000 4.0000 +pair_modify table 16 # Accuracy of the table used for real space electrostatics +pair_modify mix arithmetic +pair_modify tail no +bond_style harmonic +angle_style hybrid cosine/periodic cross harmonic cosine/squared +dihedral_style fourier +improper_style distharm +box tilt large + +read_data lammps.data # Data file location +kspace_style pppm 0.0000001 # Ewald accuracy +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes + +######################################### +#Output settings +######################################### +thermo 100 # Provide output every n steps +thermo_style custom step time etotal ke temp pe emol evdwl ecoul elong etail vol press +thermo_modify line multi format float %20.12f + +######################################### +#Sampling options +######################################### +timestep 0.5 # in femtosecond +velocity all create 0.0 5 # initial temperature in Kelvin and random seed +fix 1 all npt temp 300.0 300.0 100.0 tri 2000.0 2000.0 1000.0 tchain 3 mtk yes nreset 1000 +fix_modify 1 energy yes # Add thermo/barostat contributions to energy +run 10000 diff --git a/examples/USER/yaff/mof5/lammps.data b/examples/USER/yaff/mof5/lammps.data new file mode 100644 index 0000000000..acc6f7d3d2 --- /dev/null +++ b/examples/USER/yaff/mof5/lammps.data @@ -0,0 +1,4315 @@ +Generated by yaff2lammps + + 424 atoms + 512 bonds + 1824 angles + 1248 dihedrals + 192 impropers + + 7 atom types + 7 bond types + 29 angle types + 11 dihedral types + 3 improper types + + 0.0000000000000000000000000000000000 26.4070248643267468935391661943867803 xlo xhi + 0.0000000000000000000000000000000000 26.4070252891212220447414438240230083 ylo yhi + 0.0000000000000000000000000000000000 26.4070257154843517355402582325041294 zlo zhi + -0.0000000007111492372846892652846758 -0.0000000000659408828932501509572980 -0.0000000000464737531820980317620204 xy xz yz + +Masses + + 1 65.40900000 # Zn + 2 15.99940000 # O_CE + 3 15.99940000 # O_CA + 4 12.01070000 # C_CA + 5 12.01070000 # C_PH + 6 12.01070000 # C_PC + 7 1.00794000 # H_PH + +Bond Coeffs + + 1 682.36094515 1.27102391 + 2 499.48089314 1.38650552 + 3 328.64606795 1.49449724 + 4 465.15110963 1.39880394 + 5 406.68075027 1.08330871 + 6 107.02127303 2.03268653 + 7 113.67644184 1.98848069 + +Angle Coeffs + + 1 cross 193.48062339 101.27328163 101.27328163 1.27218805 1.27218805 123.91120600 + 2 cross 90.86010618 104.60333096 43.56504880 1.27186911 1.49086906 118.21448172 + 3 cross 90.86010618 43.56504880 104.60333096 1.49086906 1.27186911 118.21448172 + 4 cross 130.81104940 12.67739461 16.17645862 1.39837427 1.38759779 120.07946149 + 5 cross 130.81104940 16.17645862 12.67739461 1.38759779 1.39837427 120.07946149 + 6 cross 11.41676921 30.63883886 25.17734414 1.08331485 1.39837427 119.52155527 + 7 cross 11.41676921 25.17734414 30.63883886 1.39837427 1.08331485 119.52155527 + 8 cross 12.44667401 28.35704887 28.27577085 1.38759779 1.08331485 120.41324047 + 9 cross 12.44667401 28.27577085 28.35704887 1.08331485 1.38759779 120.41324047 + 10 cross 75.95522848 37.17414513 10.05189907 1.49086906 1.39837427 119.94754556 + 11 cross 75.95522848 10.05189907 37.17414513 1.39837427 1.49086906 119.94754556 + 12 cross 144.65705708 -7.34407121 -7.34407121 1.39837427 1.39837427 119.90241395 + 13 cross 20.17000841 2.28355442 -7.92322284 1.98727825 2.03828701 109.42277782 + 14 cross 20.17000841 -7.92322284 2.28355442 2.03828701 1.98727825 109.42277782 + 15 cross 22.09014578 27.25520258 27.25520258 1.98727825 1.98727825 108.41474547 + 16 cross 35.09855972 13.51120456 13.51120456 2.03828701 2.03828701 110.23699695 + 17 cross 60.09401332 6.52883112 6.33031133 1.27250698 1.98727825 133.24307044 + 18 cross 60.09401332 6.33031133 6.52883112 1.98727825 1.27250698 133.24307044 + 19 mm3 89.55892156 124.04066786 + 20 mm3 66.99975548 120.08429731 + 21 mm3 36.80738383 120.34964823 + 22 mm3 78.98317285 118.11635047 + 23 mm3 45.56202376 120.27481067 + 24 mm3 38.05295940 119.66571944 + 25 mm3 69.51816469 119.99726194 + 26 mm3 10.37923783 135.02173615 + 27 mm3 7.08946285 108.92035063 + 28 mm3 9.10447143 107.51166462 + 29 mm3 29.71892770 109.45766072 + +Dihedral Coeffs + + 1 1 3.64767899 2 -180.00000000 + 2 1 2.35495004 2 -180.00000000 + 3 1 0.77392291 2 -180.00000000 + 4 1 4.23729765 2 -180.00000000 + 5 1 3.96491674 2 -180.00000000 + 6 1 3.27183804 2 -180.00000000 + 7 1 2.21748040 2 -180.00000000 + 8 1 5.15273943 2 -180.00000000 + 9 1 0.07197799 2 -180.00000000 + 10 1 1.18073306 2 -180.00000000 + 11 1 0.13801067 3 -180.00000000 + +Improper Coeffs + + 1 27.54315214 0.30000000 + 2 196.72513766 0.20000000 + 3 21.31242806 0.10000000 + +Pair Coeffs + + 1 0.276000000000 2.290000000000 2.073000000000 # Zn + 2 0.059000000000 1.820000000000 1.132500000000 # O_CE + 3 0.059000000000 1.820000000000 1.132500000000 # O_CA + 4 0.056000000000 1.940000000000 1.164600000000 # C_CA + 5 0.056000000000 1.960000000000 1.164600000000 # C_PH + 6 0.056000000000 1.960000000000 1.164600000000 # C_PC + 7 0.020000000000 1.620000000000 0.730900000000 # H_PH + +Atoms + + 1 1 1 1.1385908011000001049950469678151421 7.7681655356393379818769062694627792 5.4353470464458997213341717724688351 5.4353481400207055429518732125870883 + 2 1 1 1.1385908011000001049950469678151421 18.6388604818900276427484641317278147 20.9716793824397242929080675821751356 20.9716786980636094028795923804864287 + 3 1 1 1.1385908011000001049950469678151421 18.6388604828091395404499053256586194 20.9716793882223804246223153313621879 5.4353481469762670030831941403448582 + 4 1 1 1.1385908011000001049950469678151421 7.7681655364778690042726339015644044 5.4353470521724522868112217111047357 20.9716787050184301222088834038004279 + 5 1 1 1.1385908011000001049950469678151421 18.6388604820358487756948306923732162 5.4353470549395410671422723680734634 20.9716787022728006206762074725702405 + 6 1 1 1.1385908011000001049950469678151421 7.7681655348670091143503668718039989 20.9716793909088075054114597151055932 5.4353481442725533057114262192044407 + 7 1 1 1.1385908011000001049950469678151421 7.7681655357115895199626720568630844 20.9716793851271745552367065101861954 20.9716787007712568424722121562808752 + 8 1 1 1.1385908011000001049950469678151421 18.6388604829732216217053064610809088 5.4353470492259390312028699554502964 5.4353481427881851217875919246580452 + 9 1 1 1.1385908011000001049950469678151421 5.4353480335349191321370199148077518 7.7681659778904474933369783684611320 5.4353473910968492788242656388320029 + 10 1 1 1.1385908011000001049950469678151421 20.9716779882094357390087679959833622 18.6388604499221948174181306967511773 20.9716794503401686711185902822762728 + 11 1 1 1.1385908011000001049950469678151421 5.4353480418414452657316360273398459 18.6388604476287227385000733193010092 20.9716794526507896989642176777124405 + 12 1 1 1.1385908011000001049950469678151421 20.9716779971001834326216339832171798 7.7681659755144787382619142590556294 5.4353473934498337527543299074750394 + 13 1 1 1.1385908011000001049950469678151421 20.9716779939941133648062532301992178 18.6388604508393349590278376126661897 5.4353473947126449417055482626892626 + 14 1 1 1.1385908011000001049950469678151421 5.4353480392393134223993911291472614 7.7681659787512575832124639418907464 20.9716794539569519884025794453918934 + 15 1 1 1.1385908011000001049950469678151421 20.9716779912964526033647416625171900 7.7681659763617938452284761297050864 20.9716794515814761723504489054903388 + 16 1 1 1.1385908011000001049950469678151421 5.4353480361288601940827902581077069 18.6388604485427613610681873979046941 5.4353473923970669900995744683314115 + 17 1 1 1.1385908011000001049950469678151421 5.4353473615433571808353008236736059 5.4353484119468289392784754454623908 7.7681665390863825493283911782782525 + 18 1 1 1.1385908011000001049950469678151421 20.9716786635264433868997002718970180 20.9716780214450366770506661850959063 18.6388602999156418604798091109842062 + 19 1 1 1.1385908011000001049950469678151421 20.9716786678593969384110096143558621 5.4353484156213465183782318490557373 18.6388602987394449428393272683024406 + 20 1 1 1.1385908011000001049950469678151421 5.4353473649551853341677087882999331 20.9716780252386136851328046759590507 7.7681665379556230632829283422324806 + 21 1 1 1.1385908011000001049950469678151421 5.4353473663194220577565829444210976 20.9716780238284776771706674480810761 18.6388602975496908698005427140742540 + 22 1 1 1.1385908011000001049950469678151421 20.9716786692716929962898575467988849 5.4353484142481827134929517342243344 7.7681665367625623019876002217642963 + 23 1 1 1.1385908011000001049950469678151421 20.9716786649501152339780674083158374 20.9716780228583630218963662628084421 7.7681665355948394946494772739242762 + 24 1 1 1.1385908011000001049950469678151421 5.4353473629214468232362378330435604 5.4353484133301899206003326980862767 18.6388602964345366785892110783606768 + 25 1 1 1.1385908011000001049950469678151421 7.7681661448906043077045069367159158 18.6388603674339208282617619261145592 18.6388609743165929444330686237663031 + 26 1 1 1.1385908011000001049950469678151421 18.6388598649385599514971545431762934 7.7681660573387638635267649078741670 7.7681658552096362058136946870945394 + 27 1 1 1.1385908011000001049950469678151421 18.6388598693962634911258646752685308 7.7681660528421563327583498903550208 18.6388609736337329536581819411367178 + 28 1 1 1.1385908011000001049950469678151421 7.7681661493951921215739275794476271 18.6388603629757554358548077289015055 7.7681658545225156231595065037254244 + 29 1 1 1.1385908011000001049950469678151421 18.6388598684865343102501356042921543 18.6388603657511033873106498504057527 7.7681658517638823013840010389685631 + 30 1 1 1.1385908011000001049950469678151421 7.7681661489359852268421491316985339 7.7681660555329976602934038965031505 18.6388609709207209164105734089389443 + 31 1 1 1.1385908011000001049950469678151421 7.7681661534287194115222519030794501 7.7681660600201682953525050834286958 7.7681658579038215250989196647424251 + 32 1 1 1.1385908011000001049950469678151421 18.6388598729334624692910438170656562 18.6388603702083806012979039223864675 18.6388609770715056868084502639248967 + 33 1 2 -1.1996262903999999060999925859505311 6.6017567794254068402892698941286653 6.6017568805824877742338685493450612 6.6017569851852506701561651425436139 + 34 1 2 -1.1996262903999999060999925859505311 19.8052692450136689217288221698254347 19.8052695509050984412624529795721173 19.8052698542058642772190069081261754 + 35 1 2 -1.1996262903999999060999925859505311 19.8052692451266771911377873038873076 19.8052695509947689345153776230290532 6.6017569850626030003581945493351668 + 36 1 2 -1.1996262903999999060999925859505311 6.6017567794610032549940115131903440 6.6017568806120694446804009203333408 19.8052698540833276297234988305717707 + 37 1 2 -1.1996262903999999060999925859505311 19.8052692455747880728722520871087909 6.6017568806341531129078248341102153 19.8052698541859548697630089009180665 + 38 1 2 -1.1996262903999999060999925859505311 6.6017567792593823128299845848232508 19.8052695509999701073411415563896298 6.6017569849619262001283459539990872 + 39 1 2 -1.1996262903999999060999925859505311 6.6017567793064513281819927215110511 19.8052695509013538810449972515925765 19.8052698543089888971735490486025810 + 40 1 2 -1.1996262903999999060999925859505311 19.8052692456725587533128418726846576 6.6017568805577271362494684581179172 6.6017569850833739408813016780186445 + 41 1 3 -0.6614125480999999417974777315976098 7.3942181733283014466451277257874608 5.8092937865263580832220213778782636 3.5019658020624895300443313317373395 + 42 1 3 -0.6614125480999999417974777315976098 19.0128078425525721684152813395485282 20.5977326425952682598108367528766394 22.9050610423764169354399200528860092 + 43 1 3 -0.6614125480999999417974777315976098 19.0128078411376932876919454429298639 20.5977326418579700373356899945065379 3.5019658064874317204839826445095241 + 44 1 3 -0.6614125480999999417974777315976098 7.3942181718381911892379321216139942 5.8092937857008299928907035791780800 22.9050610467861481822637870209291577 + 45 1 3 -0.6614125480999999417974777315976098 19.0128078564215385881652764510363340 5.8092937813638991784159770759288222 22.9050610450410161433865141589194536 + 46 1 3 -0.6614125480999999417974777315976098 7.3942181862512610379667421511840075 20.5977326373507381163108220789581537 3.5019658046746764412660013476852328 + 47 1 3 -0.6614125480999999417974777315976098 7.3942181846366104025491949869319797 20.5977326379863434624439832987263799 22.9050610442565165669748239452019334 + 48 1 3 -0.6614125480999999417974777315976098 19.0128078545243539565490209497511387 5.8092937816891616620296190376393497 3.5019658041565966399844000989105552 + 49 1 3 -0.6614125480999999417974777315976098 3.5019657909495807146527113218326122 7.3942187212764647341600721119903028 5.8092944677925419938446793821640313 + 50 1 3 -0.6614125480999999417974777315976098 22.9050602369784179757061792770400643 19.0128076948782052113529061898589134 20.5977323618679157846145244548097253 + 51 1 3 -0.6614125480999999417974777315976098 3.5019657972852078486880600394215435 19.0128076933941407844486093381419778 20.5977323633455640106149076018482447 + 52 1 3 -0.6614125480999999417974777315976098 22.9050602427862557419757649768143892 7.3942187215476389283708158473018557 5.8092944675320916658733949589077383 + 53 1 3 -0.6614125480999999417974777315976098 22.9050602407389938264259399147704244 19.0128077137566151577630080282688141 5.8092944665556016659024862747173756 + 54 1 3 -0.6614125480999999417974777315976098 3.5019657945506681429037598718423396 7.3942187399778358525281873880885541 20.5977323605050735011445794953033328 + 55 1 3 -0.6614125480999999417974777315976098 22.9050602387797610504094336647540331 7.3942187407221728889794576389249414 20.5977323612425990972951694857329130 + 56 1 3 -0.6614125480999999417974777315976098 3.5019657935145551697075916308676824 19.0128077123963770134196238359436393 5.8092944652027505014757480239495635 + 57 1 3 -0.6614125480999999417974777315976098 5.8092942248463375065625768911559135 3.5019659445057245150678681966383010 7.3942200042889165700898956856690347 + 58 1 3 -0.6614125480999999417974777315976098 20.5977317920127909189886850072070956 22.9050604931258803276250546332448721 19.0128068387566280250666750362142920 + 59 1 3 -0.6614125480999999417974777315976098 20.5977317911533504002363770268857479 3.5019659473096780288869922515004873 19.0128068375803138678747927770018578 + 60 1 3 -0.6614125480999999417974777315976098 5.8092942247353196449921597377397120 22.9050604972263194269999075913801789 7.3942200013357615162590263935271651 + 61 1 3 -0.6614125480999999417974777315976098 5.8092942250240371393488203466404229 22.9050604954516501265970873646438122 19.0128068461052670556910015875473619 + 62 1 3 -0.6614125480999999417974777315976098 20.5977317913448167985279724234715104 3.5019659454737896986387113429373130 7.3942200097043766504611994605511427 + 63 1 3 -0.6614125480999999417974777315976098 20.5977317923231417751139815663918853 22.9050604949299945189977734116837382 7.3942200086482570142720760486554354 + 64 1 3 -0.6614125480999999417974777315976098 5.8092942249925405562294145056512207 3.5019659463469063886975618515862152 19.0128068430089136597871402045711875 + 65 1 3 -0.6614125480999999417974777315976098 5.8092960785327898420860037731472403 7.3942182075750313430262394831515849 22.9050614002890959852720698108896613 + 66 1 3 -0.6614125480999999417974777315976098 20.5977299401312841098388162208721042 19.0128082239953606347171444213017821 3.5019654517842653262960084248334169 + 67 1 3 -0.6614125480999999417974777315976098 20.5977299405712770408172218594700098 19.0128082257082873240960907423868775 22.9050613972744407931259047472849488 + 68 1 3 -0.6614125480999999417974777315976098 5.8092960790514895919045557093340904 7.3942182093726591673998882470186800 3.5019654487820419674903860141057521 + 69 1 3 -0.6614125480999999417974777315976098 5.8092960762463938806376972934231162 19.0128082304078702691185753792524338 3.5019654501479484665082964056637138 + 70 1 3 -0.6614125480999999417974777315976098 20.5977299386054824026359710842370987 7.3942182142183732196372147882357240 22.9050613984380468934887176146730781 + 71 1 3 -0.6614125480999999417974777315976098 20.5977299376820504051011084811761975 7.3942182155180562475038641423452646 3.5019654502855197542032783530885354 + 72 1 3 -0.6614125480999999417974777315976098 5.8092960756012583800611537299118936 19.0128082320136755356543289963155985 22.9050613988376525753665191587060690 + 73 1 3 -0.6614125480999999417974777315976098 7.3942172056483563835627137450501323 3.5019653161967823074007810646435246 20.5977303905757622715100296773016453 + 74 1 3 -0.6614125480999999417974777315976098 19.0128088409146194237564486684277654 22.9050611265415646755627676611766219 5.8092964336224230947891555842943490 + 75 1 3 -0.6614125480999999417974777315976098 19.0128088404674606692879024194553494 3.5019653150334657532027904380811378 5.8092964323469908904939984495285898 + 76 1 3 -0.6614125480999999417974777315976098 7.3942172062134545740264002233743668 22.9050611238859431750825024209916592 20.5977303913429352633102098479866982 + 77 1 3 -0.6614125480999999417974777315976098 19.0128088218691964073059352813288569 22.9050611226776190676446276484057307 20.5977303949553345319145591929554939 + 78 1 3 -0.6614125480999999417974777315976098 7.3942171867826607112306191993411630 3.5019653124559817491956437152111903 5.8092964378953917403691775689367205 + 79 1 3 -0.6614125480999999417974777315976098 7.3942171872283024569583176344167441 22.9050611277551752209546975791454315 5.8092964372482214230331010185182095 + 80 1 3 -0.6614125480999999417974777315976098 19.0128088215761614776511123636737466 3.5019653187266461813464957231190056 20.5977303960754589695625327294692397 + 81 1 3 -0.6614125480999999417974777315976098 3.5019654779337230365854338742792606 5.8092967237013635184439408476464450 19.0128078412212566661310120252892375 + 82 1 3 -0.6614125480999999417974777315976098 22.9050605550011709965474437922239304 20.5977296963806075780212268000468612 7.3942190175944446650646568741649389 + 83 1 3 -0.6614125480999999417974777315976098 3.5019654778984468102009941503638402 20.5977296959421032340742385713383555 7.3942190171633228601422160863876343 + 84 1 3 -0.6614125480999999417974777315976098 22.9050605571640275570644007530063391 5.8092967253534926186375741963274777 19.0128078428666391630486032227054238 + 85 1 3 -0.6614125480999999417974777315976098 22.9050605588242035537405172362923622 5.8092967248778739630665768345352262 7.3942190047566755950469996605534106 + 86 1 3 -0.6614125480999999417974777315976098 3.5019654796467700741402495623333380 20.5977296956396678240253095282241702 19.0128078302438510149841022212058306 + 87 1 3 -0.6614125480999999417974777315976098 22.9050605531062210218351538060232997 20.5977296962075158148763875942677259 19.0128078296824511994600470643490553 + 88 1 3 -0.6614125480999999417974777315976098 3.5019654760072134180859393381979316 5.8092967236924213381143999868072569 7.3942190059313750438718670920934528 + 89 1 3 -0.6614125480999999417974777315976098 7.3942189816897174736709530407097191 19.0128074720672763930906512541696429 16.7054786480276398208388854982331395 + 90 1 3 -0.6614125480999999417974777315976098 19.0128070348148447976655006641522050 7.3942189561113034201866867078933865 9.7015481798496168153178587090224028 + 91 1 3 -0.6614125480999999417974777315976098 19.0128070398263808726824208861216903 7.3942189510663363094522537721786648 16.7054786479772090501683123875409365 + 92 1 3 -0.6614125480999999417974777315976098 7.3942189868229606375393814232666045 19.0128074669634301585574576165527105 9.7015481797389462315095443045720458 + 93 1 3 -0.6614125480999999417974777315976098 19.0128070404677238514068449148908257 19.0128074623046927627001423388719559 9.7015481777709826616273858235217631 + 94 1 3 -0.6614125480999999417974777315976098 7.3942189879737281188454289804212749 7.3942189463278769068210749537684023 16.7054786460043480644799274159595370 + 95 1 3 -0.6614125480999999417974777315976098 7.3942189934460786915337848768103868 7.3942189517942757959190203109756112 9.7015481815281976452070011873729527 + 96 1 3 -0.6614125480999999417974777315976098 19.0128070456709394875360885635018349 19.0128074675123386327868502121418715 16.7054786499265404131620016414672136 + 97 1 3 -0.6614125480999999417974777315976098 5.8092958879240672587229710188694298 16.7054783005063463008355029160156846 20.5977324335008376010591746307909489 + 98 1 3 -0.6614125480999999417974777315976098 20.5977301425774470544638461433351040 9.7015481188062686612738616531714797 5.8092944042885532596187658782582730 + 99 1 3 -0.6614125480999999417974777315976098 20.5977301400728656233241053996607661 16.7054783015092667142198479268699884 5.8092943997067569839032330492045730 + 100 1 3 -0.6614125480999999417974777315976098 5.8092958876427820413823610579129308 9.7015481210446257165358474594540894 20.5977324270892765412099834065884352 + 101 1 3 -0.6614125480999999417974777315976098 5.8092958752098597940971558273304254 9.7015481211045688780814089113846421 5.8092944116117468666971035418100655 + 102 1 3 -0.6614125480999999417974777315976098 20.5977301274566038102875609183683991 16.7054783014434455878927110461518168 20.5977324388839591051691968459635973 + 103 1 3 -0.6614125480999999417974777315976098 20.5977301301355062435050058411434293 9.7015481186871035390595352509990335 20.5977324344775460929213295457884669 + 104 1 3 -0.6614125480999999417974777315976098 5.8092958754208696703358327795285732 16.7054783005406477514043217524886131 5.8092944051289316931274697708431631 + 105 1 3 -0.6614125480999999417974777315976098 5.8092949017410688838936039246618748 20.5977298991426849283925548661500216 9.7015485084123813663836699561215937 + 106 1 3 -0.6614125480999999417974777315976098 20.5977311254701582754478295100852847 5.8092965212149643150496558519080281 16.7054783203509877864689769921824336 + 107 1 3 -0.6614125480999999417974777315976098 20.5977311213527762845387769630178809 5.8092965253640072020857587631326169 9.7015485077352501264158490812405944 + 108 1 3 -0.6614125480999999417974777315976098 5.8092948975013145584966878232080489 20.5977299033513006065732042770832777 16.7054783197338672096066147787496448 + 109 1 3 -0.6614125480999999417974777315976098 5.8092948913148871881162449426483363 5.8092965273910293078074573713820428 16.7054783188796989179536467418074608 + 110 1 3 -0.6614125480999999417974777315976098 20.5977311144287682509457226842641830 20.5977299054634386266116052865982056 9.7015485067859241752330490271560848 + 111 1 3 -0.6614125480999999417974777315976098 20.5977311187387677193783019902184606 20.5977299097761239465853577712550759 16.7054783214311690642261964967474341 + 112 1 3 -0.6614125480999999417974777315976098 5.8092948958969143902208998042624444 5.8092965319653133704491665412206203 9.7015485095041622543021730962209404 + 113 1 3 -0.6614125480999999417974777315976098 7.3942187611208280983987606305163354 16.7054782673867414644064410822466016 7.3942180412462903404957614839076996 + 114 1 3 -0.6614125480999999417974777315976098 19.0128072665808041108448378508910537 9.7015481487976540364570610108785331 19.0128087749036005504876811755821109 + 115 1 3 -0.6614125480999999417974777315976098 19.0128072637524319077328982530161738 16.7054782725891541872442758176475763 19.0128087808776520262199483113363385 + 116 1 3 -0.6614125480999999417974777315976098 7.3942187607602267718220900860615075 9.7015481525794484696234576404094696 7.3942180492968132554665317002218217 + 117 1 3 -0.6614125480999999417974777315976098 19.0128072681088831075157941086217761 9.7015481513881791642006646725349128 7.3942180528998298072451689222361892 + 118 1 3 -0.6614125480999999417974777315976098 7.3942187627146598316585368593223393 16.7054782700166448705658694962039590 19.0128087864319539335156150627881289 + 119 1 3 -0.6614125480999999417974777315976098 7.3942187622570276772648867336101830 9.7015481499845694912664839648641646 19.0128087784795489767475373810157180 + 120 1 3 -0.6614125480999999417974777315976098 19.0128072654169599786655453499406576 16.7054782699551758184952632291242480 7.3942180467881630789861446828581393 + 121 1 3 -0.6614125480999999417974777315976098 16.7054779462080809082635823870077729 7.3942181373565327717756190395448357 19.0128089291277326822182658361271024 + 122 1 3 -0.6614125480999999417974777315976098 9.7015480683850832122061547124758363 19.0128083000016694370515324408188462 7.3942179110456356383451748115476221 + 123 1 3 -0.6614125480999999417974777315976098 16.7054779464473988070949417306110263 19.0128082993325300265041732927784324 7.3942179117071376026615325827151537 + 124 1 3 -0.6614125480999999417974777315976098 9.7015480679456729262710723560303450 7.3942181384685099487796833273023367 19.0128089280246150849507102975621819 + 125 1 3 -0.6614125480999999417974777315976098 9.7015480657450723356305388733744621 19.0128082984084976203575934050604701 19.0128089166837881407445820514112711 + 126 1 3 -0.6614125480999999417974777315976098 16.7054779434552109762535110348835588 7.3942181355549658761106002202723175 7.3942178983506563483274476311635226 + 127 1 3 -0.6614125480999999417974777315976098 9.7015480704414240875621544546447694 7.3942181371201511907997883099596947 7.3942178999110481640855141449719667 + 128 1 3 -0.6614125480999999417974777315976098 16.7054779489779363643719989340752363 19.0128082978158339244600938400253654 19.0128089161001945228690601652488112 + 129 1 3 -0.6614125480999999417974777315976098 16.7054782227603837441165524069219828 5.8092939274234378643768650363199413 5.8092955786821107722062151879072189 + 130 1 3 -0.6614125480999999417974777315976098 9.7015477910991965160292238579131663 20.5977324837256219325354322791099548 20.5977312604598665757293929345905781 + 131 1 3 -0.6614125480999999417974777315976098 16.7054782222166835481402813456952572 20.5977324824371059719396725995466113 20.5977312591786052564657438779249787 + 132 1 3 -0.6614125480999999417974777315976098 9.7015477929291300540626252768561244 5.8092939282851405735641492356080562 5.8092955795372036575940910552162677 + 133 1 3 -0.6614125480999999417974777315976098 9.7015477927467053120835771551355720 5.8092939405732488822309278475586325 20.5977312593216446146016096463426948 + 134 1 3 -0.6614125480999999417974777315976098 16.7054782221912674344821425620466471 20.5977324948995530462525493931025267 5.8092955795570091481749841477721930 + 135 1 3 -0.6614125480999999417974777315976098 9.7015477911436871494288425310514867 20.5977324962684740228269220096990466 5.8092955781939252801748807542026043 + 136 1 3 -0.6614125480999999417974777315976098 16.7054782225499032222160167293623090 5.8092939401670777854747029778081924 20.5977312597170971741888934047892690 + 137 1 4 0.8023877470999999372835986832797062 6.6017571969835175949015138030517846 6.6017559437386283960336186282802373 2.9116401488184662227354237984400243 + 138 1 4 0.8023877470999999372835986832797062 19.8052688195818298311223770724609494 19.8052704863584274619370262371376157 23.4953866980199528313733026152476668 + 139 1 4 0.8023877470999999372835986832797062 19.8052688183239204988694837084040046 19.8052704856782035847118095261976123 2.9116401520553725212892004492459819 + 140 1 4 0.8023877470999999372835986832797062 6.6017571955836666930395040253642946 6.6017559430250853935717714193742722 23.4953867012559136639993084827437997 + 141 1 4 0.8023877470999999372835986832797062 19.8052688258025213485780113842338324 6.6017559439238882035283495497424155 23.4953866997633120661248540272936225 + 142 1 4 0.8023877470999999372835986832797062 6.6017572028717568244360336393583566 19.8052704869948463795026327716186643 2.9116401505074249733695523900678381 + 143 1 4 0.8023877470999999372835986832797062 6.6017572017339434253813124087173492 19.8052704878974275004566152347251773 23.4953866995706448506098240613937378 + 144 1 4 0.8023877470999999372835986832797062 19.8052688255519200311027816496789455 6.6017559456832000108761349110864103 2.9116401503125768357449487666599452 + 145 1 4 0.8023877470999999372835986832797062 2.9116401612969129431007786479312927 6.6017578088235699951269452867563814 6.6017567029365027408971400291193277 + 146 1 4 0.8023877470999999372835986832797062 23.4953858693740684771000815089792013 19.8052686062430218782992596970871091 19.8052701278573941578997619217261672 + 147 1 4 0.8023877470999999372835986832797062 2.9116401653847452379864080285187811 19.8052686083734208466466952813789248 19.8052701257283985114554525353014469 + 148 1 4 0.8023877470999999372835986832797062 23.4953858742513190804857003968209028 6.6017578073222944468056994082871825 6.6017567044375065066219576692674309 + 149 1 4 0.8023877470999999372835986832797062 23.4953858717166710334822710137814283 19.8052686176479504354119853815063834 6.6017567090324922318700373580213636 + 150 1 4 0.8023877470999999372835986832797062 2.9116401635720716711830391432158649 6.6017578204409961273313456331379712 19.8052701342124066741234855726361275 + 151 1 4 0.8023877470999999372835986832797062 23.4953858719134451860099943587556481 6.6017578179544464944683568319305778 19.8052701317253472268475888995453715 + 152 1 4 0.8023877470999999372835986832797062 2.9116401631070232269848929718136787 19.8052686195107732203268824378028512 6.6017567108934578357093414524570107 + 153 1 4 0.8023877470999999372835986832797062 6.6017556091303815080095773737411946 2.9116401529908246814670746971387416 6.6017583561851527207409162656404078 + 154 1 4 0.8023877470999999372835986832797062 19.8052704016008718213015526998788118 23.4953862854585153741027170326560736 19.8052684797876885625100840115919709 + 155 1 4 0.8023877470999999372835986832797062 19.8052704036894162697990395827218890 2.9116401567873730904523199569666758 19.8052684772410430014133453369140625 + 156 1 4 0.8023877470999999372835986832797062 6.6017556064066349463814731279853731 23.4953862892921669924817251740023494 6.6017583573405733687877727788873017 + 157 1 4 0.8023877470999999372835986832797062 6.6017556174052440809418840217404068 23.4953862869670899726770585402846336 19.8052684791960373900110425893217325 + 158 1 4 0.8023877470999999372835986832797062 19.8052704150917406877852044999599457 2.9116401544995409444993583747418597 6.6017583596334485918077916721813381 + 159 1 4 0.8023877470999999372835986832797062 19.8052704127173413439777505118399858 23.4953862877626882266213215189054608 6.6017583568007758287876640679314733 + 160 1 4 0.8023877470999999372835986832797062 6.6017556204024048227552157186437398 2.9116401552464652446872150903800502 19.8052684806248606719236704520881176 + 161 1 4 0.8023877470999999372835986832797062 6.6017569871427506100758364482317120 19.8052686155319364047500130254775286 16.1151530027094409547316899988800287 + 162 1 4 0.8023877470999999372835986832797062 19.8052690279446146348618640331551433 6.6017578126316776021553778264205903 10.2918738240178040399541714577935636 + 163 1 4 0.8023877470999999372835986832797062 19.8052690337015597776826325571164489 6.6017578068506432842355025059077889 16.1151530029257905596296041039749980 + 164 1 4 0.8023877470999999372835986832797062 6.6017569927509436311652279982808977 19.8052686099487900150961650069802999 10.2918738242353455802913231309503317 + 165 1 4 0.8023877470999999372835986832797062 19.8052690286696808641409006668254733 19.8052686115258715915388165740296245 10.2918738227387400741008605109527707 + 166 1 4 0.8023877470999999372835986832797062 6.6017569886354863228916656225919724 6.6017578086619037591731284919660538 16.1151530013772017468909325543791056 + 167 1 4 0.8023877470999999372835986832797062 6.6017569935325024488292910973541439 6.6017578135548173889901590882800519 10.2918738255669737213793268892914057 + 168 1 4 0.8023877470999999372835986832797062 19.8052690340270665103616920532658696 19.8052686168877833949863997986540198 16.1151530042017192556613736087456346 + 169 1 4 0.8023877470999999372835986832797062 6.6017573607993993434206458914559335 16.1151528052077495090088632423430681 19.8052706494171779638691077707335353 + 170 1 4 0.8023877470999999372835986832797062 19.8052686681010499114563572220504284 10.2918736136625295074509267578832805 6.6017561876353383354398829396814108 + 171 1 4 0.8023877470999999372835986832797062 19.8052686692267663204347627470269799 16.1151528056969297608702618163079023 6.6017561797337460660628494224511087 + 172 1 4 0.8023877470999999372835986832797062 6.6017573584041384648912753618787974 10.2918736141181028642677119933068752 19.8052706453486599968982773134484887 + 173 1 4 0.8023877470999999372835986832797062 6.6017573516964329627398910815827549 10.2918736152040821707487339153885841 6.6017561870587400107979192398488522 + 174 1 4 0.8023877470999999372835986832797062 19.8052686626823195581437175860628486 16.1151528067376936803611897630617023 19.8052706529029336479652556590735912 + 175 1 4 0.8023877470999999372835986832797062 19.8052686612313095793069805949926376 10.2918736126082421833416447043418884 19.8052706446759039238258992554619908 + 176 1 4 0.8023877470999999372835986832797062 6.6017573542667236097258864901959896 16.1151528041889378073392435908317566 6.6017561831653850390466686803847551 + 177 1 4 0.8023877470999999372835986832797062 16.1151526067618817705806577578186989 6.6017559759992918699822439521085471 19.8052701376361355301014555152505636 + 178 1 4 0.8023877470999999372835986832797062 10.2918734059065446473368865554220974 19.8052704597004378683777758851647377 6.6017567011958844247487832035403699 + 179 1 4 0.8023877470999999372835986832797062 16.1151526067073120884742820635437965 19.8052704618172157324806903488934040 6.6017566990795506498557188024278730 + 180 1 4 0.8023877470999999372835986832797062 10.2918734065027450697016320191323757 6.6017559744341305361103877658024430 19.8052701392002177271933760493993759 + 181 1 4 0.8023877470999999372835986832797062 10.2918734048056492724754207301884890 19.8052704530323850917739036958664656 19.8052701313082444301016948884353042 + 182 1 4 0.8023877470999999372835986832797062 16.1151526057216081255774042801931500 6.6017559699027463793186143448110670 6.6017566953932256268444689339958131 + 183 1 4 0.8023877470999999372835986832797062 10.2918734076050899517440484487451613 6.6017559673846424317389391944743693 6.6017566928753890209691235213540494 + 184 1 4 0.8023877470999999372835986832797062 16.1151526077415532256509322905912995 19.8052704549817875090411689598113298 19.8052701332566059022610716056078672 + 185 1 5 -0.1059498145999999973998484392723185 7.4580708971362907888646986975800246 5.7454397499282556793787080096080899 0.6950441809839732476561380281054880 + 186 1 5 -0.1059498145999999973998484392723185 18.9489551150479549335159390466287732 20.6615866757037238699012959841638803 25.7119826716055186466292070690542459 + 187 1 5 -0.1059498145999999973998484392723185 18.9489551141377923215713963145390153 20.6615866760237167909508571028709412 0.6950441813029240023524835123680532 + 188 1 5 -0.1059498145999999973998484392723185 7.4580708960956281217136165651027113 5.7454397501657616942338790977373719 25.7119826719217101640424516517668962 + 189 1 5 -0.1059498145999999973998484392723185 18.9489552061429051832419645506888628 5.7454396712088087184611140401102602 25.7119826717282329298086551716551185 + 190 1 5 -0.1059498145999999973998484392723185 7.4580709874804735903808250441215932 20.6615865971249483834526472492143512 0.6950441811858094620646397743257694 + 191 1 5 -0.1059498145999999973998484392723185 7.4580709864703598199753287190105766 20.6615865968299345922787324525415897 25.7119826717274975180771434679627419 + 192 1 5 -0.1059498145999999973998484392723185 18.9489552053725631708402943331748247 5.7454396711167001754461125528905541 0.6950441811556488103107653842016589 + 193 1 5 -0.1059498145999999973998484392723185 0.6950442013570656829557492528692819 7.4580714055883348123643372673541307 5.7454404384383632731214675004594028 + 194 1 5 -0.1059498145999999973998484392723185 25.7119818361682952456703787902370095 18.9489550041569643212824303191155195 20.6615863853566459340527217136695981 + 195 1 5 -0.1059498145999999973998484392723185 0.6950442013678133079679355432745069 18.9489550038616485494458174798637629 20.6615863856523027664024994010105729 + 196 1 5 -0.1059498145999999973998484392723185 25.7119818370475208268999267602339387 7.4580714047603722249846214253921062 5.7454404392666607037654102896340191 + 197 1 5 -0.1059498145999999973998484392723185 25.7119818364503593954850657610222697 18.9489551023581306310461513930931687 5.7454403654191388284289132570847869 + 198 1 5 -0.1059498145999999973998484392723185 0.6950442015629493264228244697733317 7.4580715037794869104459394293371588 20.6615863123799385903112124651670456 + 199 1 5 -0.1059498145999999973998484392723185 25.7119818367882828624715330079197884 7.4580715028148123479923015111126006 20.6615863114149362900207052007317543 + 200 1 5 -0.1059498145999999973998484392723185 0.6950442011640962647334163193590939 18.9489551020285560412048653233796358 5.7454403650892471588917942426633090 + 201 1 5 -0.1059498145999999973998484392723185 5.7454408619173022998438682407140732 0.6950441931181976507048148050671443 7.4580736949951553782511837198399007 + 202 1 5 -0.1059498145999999973998484392723185 20.6615851428490451269226468866690993 25.7119822508355113654943124856799841 18.9489531389739340738742612302303314 + 203 1 5 -0.1059498145999999973998484392723185 20.6615851440200444244510435964912176 0.6950441935380002878019922718522139 18.9489531381121594222349813207983971 + 204 1 5 -0.1059498145999999973998484392723185 5.7454408611923186711578637186903507 25.7119822511307773993394221179187298 7.4580736946819214949755405541509390 + 205 1 5 -0.1059498145999999973998484392723185 5.7454407944009684428010586998425424 25.7119822508835156327222648542374372 18.9489532224887504696653195424005389 + 206 1 5 -0.1059498145999999973998484392723185 20.6615850773308729060318000847473741 0.6950441933570803421105210873065516 7.4580737791033016037545166909694672 + 207 1 5 -0.1059498145999999973998484392723185 20.6615850761211738984002295183017850 25.7119822510679902904939808649942279 7.4580737782028174720494462235365063 + 208 1 5 -0.1059498145999999973998484392723185 5.7454407951667132437023610691539943 0.6950441933110265146922301937593147 18.9489532222162786467833939241245389 + 209 1 5 -0.1059498145999999973998484392723185 5.7454437639006101790073444135487080 7.4580719652853399992409322294406593 25.7119826765996606354747200384736061 + 210 1 5 -0.1059498145999999973998484392723185 20.6615822465654090933639963623136282 18.9489544609573954403458628803491592 0.6950441766027186663023940127459355 + 211 1 5 -0.1059498145999999973998484392723185 20.6615822463033431688472774112597108 18.9489544618096878991764242528006434 25.7119826763005541181428270647302270 + 212 1 5 -0.1059498145999999973998484392723185 5.7454437637728386079061237978748977 7.4580719662163321714842822984792292 0.6950441762923532662554748640104663 + 213 1 5 -0.1059498145999999973998484392723185 5.7454436914262831948008170002140105 18.9489545447594629479226568946614861 0.6950441764820020074111539543082472 + 214 1 5 -0.1059498145999999973998484392723185 20.6615821745183616542362869950011373 7.4580720490207008666061483381781727 25.7119826764425347676024102838709950 + 215 1 5 -0.1059498145999999973998484392723185 20.6615821749186423517130606342107058 7.4580720500992896404568455182015896 0.6950441764837008706834353688464034 + 216 1 5 -0.1059498145999999973998484392723185 5.7454436915829996124216449970845133 18.9489545456313450699781242292374372 25.7119826764082297643199126468971372 + 217 1 5 -0.1059498145999999973998484392723185 7.4580701279839782813496640301309526 0.6950441826629887298594212552416138 20.6615832383025335161619295831769705 + 218 1 5 -0.1059498145999999973998484392723185 18.9489560729071442324311647098511457 25.7119822631230405818314466159790754 5.7454434339951694354908795503433794 + 219 1 5 -0.1059498145999999973998484392723185 18.9489560731493433820560312597081065 0.6950441825116903116210664848040324 5.7454434338960593819933819759171456 + 220 1 5 -0.1059498145999999973998484392723185 7.4580701262156781083945134014356881 25.7119822631029819604009389877319336 20.6615832375403520870804641162976623 + 221 1 5 -0.1059498145999999973998484392723185 18.9489559747363998098990123253315687 25.7119822628628753591328859329223633 20.6615833167373317280635092174634337 + 222 1 5 -0.1059498145999999973998484392723185 7.4580700298500319789241075341124088 0.6950441824498451159897172146884259 5.7454435124676823676281856023706496 + 223 1 5 -0.1059498145999999973998484392723185 7.4580700281226466330508628743700683 25.7119822633614525386747118318453431 5.7454435131889471932709057000465691 + 224 1 5 -0.1059498145999999973998484392723185 18.9489559749332450167003116803243756 0.6950441827270334993471578854951076 20.6615833168818028298119315877556801 + 225 1 5 -0.1059498145999999973998484392723185 0.6950441927525650154251479762024246 5.7454444429621238654704029613640159 18.9489540248361194585413613822311163 + 226 1 5 -0.1059498145999999973998484392723185 25.7119818452198529712404706515371799 20.6615818308195287045236909762024879 7.4580729829961649457459316181484610 + 227 1 5 -0.1059498145999999973998484392723185 0.6950441924748893551821993241901509 20.6615818317253463476390606956556439 7.4580729839017072535511942987795919 + 228 1 5 -0.1059498145999999973998484392723185 25.7119818454976538646405970212072134 5.7454444431846685148457254399545491 18.9489540250583878844281571218743920 + 229 1 5 -0.1059498145999999973998484392723185 25.7119818457634998765115597052499652 5.7454445100197322204849115223623812 7.4580728920647079149830460664816201 + 230 1 5 -0.1059498145999999973998484392723185 0.6950441926439864248621347542211879 20.6615818984543473391113366233184934 18.9489539332869867394038010388612747 + 231 1 5 -0.1059498145999999973998484392723185 25.7119818449816754935000062687322497 20.6615818975234937227014597738161683 18.9489539342175454805783374467864633 + 232 1 5 -0.1059498145999999973998484392723185 0.6950441925743315874086647454532795 5.7454445096577941853865922894328833 7.4580728924263581802733824588358402 + 233 1 5 -0.1059498145999999973998484392723185 7.4580729302309380912561209697742015 18.9489547151559953874766506487503648 13.8985570305491759057758827111683786 + 234 1 5 -0.1059498145999999973998484392723185 18.9489532010598011879665136802941561 7.4580718211063397049542800232302397 12.5084697972563194667827701778151095 + 235 1 5 -0.1059498145999999973998484392723185 18.9489532033959946488721470814198256 7.4580718187641892313877178821712732 13.8985570305666872314986903802491724 + 236 1 5 -0.1059498145999999973998484392723185 7.4580729325472310264899533649440855 18.9489547128455839697380724828690290 12.5084697972855973802097651059739292 + 237 1 5 -0.1059498145999999973998484392723185 18.9489531691363914944759017089381814 18.9489546339782002348783862544223666 12.5084697971020268880693038227036595 + 238 1 5 -0.1059498145999999973998484392723185 7.4580728989384033056353473511990160 7.4580717399356037944357922242488712 13.8985570304538210706368772662244737 + 239 1 5 -0.1059498145999999973998484392723185 7.4580729011568465125492366496473551 7.4580717421530522415196173824369907 12.5084697974000942366501476499252021 + 240 1 5 -0.1059498145999999973998484392723185 18.9489531714208681023592362180352211 18.9489546362637106824422517092898488 13.8985570307178303295359000912867486 + 241 1 5 -0.1059498145999999973998484392723185 5.7454428646167983174564142245799303 13.8985568174475098146558593725785613 20.6615858710343189841296407394111156 + 242 1 5 -0.1059498145999999973998484392723185 20.6615830426312960810264485189691186 12.5084695981625877436727023450657725 5.7454408383688111428000411251559854 + 243 1 5 -0.1059498145999999973998484392723185 20.6615830429396645229189743986353278 13.8985568176175284804685361450538039 5.7454408362793127906797963078133762 + 244 1 5 -0.1059498145999999973998484392723185 5.7454428644178960894350893795490265 12.5084695981115139318262663437053561 20.6615858695269452027787338010966778 + 245 1 5 -0.1059498145999999973998484392723185 5.7454428953876659491584177885670215 12.5084695982135318814698621281422675 5.7454409218753008659064107632730156 + 246 1 5 -0.1059498145999999973998484392723185 20.6615830738697674462400755146518350 13.8985568176802480877540801884606481 20.6615859551577614183770492672920227 + 247 1 5 -0.1059498145999999973998484392723185 20.6615830735143930496633402071893215 12.5084695980550915095363961881957948 20.6615859530212446770747192203998566 + 248 1 5 -0.1059498145999999973998484392723185 5.7454428956132863604011618008371443 13.8985568173849394213448249502107501 5.7454409203946585904532184940762818 + 249 1 5 -0.1059498145999999973998484392723185 5.7454411757135526173101425229106098 20.6615822998266018828417145414277911 12.5084698058763432726436803932301700 + 250 1 5 -0.1059498145999999973998484392723185 20.6615847275626762780120770912617445 5.7454440012910703572401871497277170 13.8985570156510167549868128844536841 + 251 1 5 -0.1059498145999999973998484392723185 20.6615847262415677221270016161724925 5.7454440026181039513630821602419019 12.5084698058594128156073566060513258 + 252 1 5 -0.1059498145999999973998484392723185 5.7454411744114439741792921267915517 20.6615823011227952576973621034994721 13.8985570156290538790244681877084076 + 253 1 5 -0.1059498145999999973998484392723185 5.7454412111429027376630074286367744 5.7454440851618375774023661506362259 13.8985570155367987865702161798253655 + 254 1 5 -0.1059498145999999973998484392723185 20.6615847621490651420117501402273774 20.6615823836508631927699752850458026 12.5084698056968157686696940800175071 + 255 1 5 -0.1059498145999999973998484392723185 20.6615847634246385666756395949050784 20.6615823849274420354049652814865112 13.8985570158108124871887412155047059 + 256 1 5 -0.1059498145999999973998484392723185 5.7454412123454199345928827824536711 5.7454440863633191582948711584322155 12.5084698059560448513138908310793340 + 257 1 5 -0.1059498145999999973998484392723185 7.4580719115339624281091346347238868 13.8985568228728926243320529465563595 7.4580712427149853382957189751323313 + 258 1 5 -0.1059498145999999973998484392723185 18.9489541459341523932380368933081627 12.5084695956380489434422997874207795 18.9489555442818513597558194305747747 + 259 1 5 -0.1059498145999999973998484392723185 18.9489541462100135049695381894707680 13.8985568230439433534684212645515800 18.9489555463615104713426262605935335 + 260 1 5 -0.1059498145999999973998484392723185 7.4580719112295534856116319133434445 12.5084695960381839796582426060922444 7.4580712441395098366569982317741960 + 261 1 5 -0.1059498145999999973998484392723185 18.9489541905043772374028776539489627 12.5084695958021132611293069203384221 7.4580713233278546070437187154311687 + 262 1 5 -0.1059498145999999973998484392723185 7.4580719560075552365674411703366786 13.8985568229809732798685217858292162 18.9489556249339727855840465053915977 + 263 1 5 -0.1059498145999999973998484392723185 7.4580719557308325917688307526987046 12.5084695958879006383313026162795722 18.9489556234817513313828385435044765 + 264 1 5 -0.1059498145999999973998484392723185 18.9489541907326355385521310381591320 13.8985568229323952493814431363716722 7.4580713212957965296823203971143812 + 265 1 5 -0.1059498145999999973998484392723185 13.8985566159234270600109084625728428 7.4580718594840762492026442487258464 18.9489565485389412913264095550402999 + 266 1 5 -0.1059498145999999973998484392723185 12.5084693947678626813058144762180746 18.9489546986920451843161572469398379 7.4580704108624340520350415317807347 + 267 1 5 -0.1059498145999999973998484392723185 13.8985566155832493961952422978356481 18.9489546989794241937943297671154141 7.4580704105749866528185521019622684 + 268 1 5 -0.1059498145999999973998484392723185 12.5084693951526784161387695348821580 7.4580718592240327069475824828259647 18.9489565487989040093452786095440388 + 269 1 5 -0.1059498145999999973998484392723185 12.5084693945937761583309111301787198 18.9489546541589071182443149155005813 18.9489564567750505830190377309918404 + 270 1 5 -0.1059498145999999973998484392723185 13.8985566158405600134528867783956230 7.4580718150593412474336219020187855 7.4580703191665032036894444900099188 + 271 1 5 -0.1059498145999999973998484392723185 12.5084693953141758981928433058783412 7.4580718146667299706109588441904634 7.4580703187739700865677150432020426 + 272 1 5 -0.1059498145999999973998484392723185 13.8985566156998032738556503318250179 18.9489546544273181893913715612143278 18.9489564570435646828627795912325382 + 273 1 5 -0.1059498145999999973998484392723185 13.8985566194613703316917963093146682 5.7454398949302953880646782636176795 5.7454429050832018788241839502006769 + 274 1 5 -0.1059498145999999973998484392723185 12.5084693910432065422355663031339645 20.6615864785719303142741409828886390 20.6615839648224124402986490167677402 + 275 1 5 -0.1059498145999999973998484392723185 13.8985566193143501578788345796056092 20.6615864788959946451996074756607413 20.6615839651465549309250491205602884 + 276 1 5 -0.1059498145999999973998484392723185 12.5084693915699141086861345684155822 5.7454398945650346774982608621940017 5.7454429047180015643903061572927982 + 277 1 5 -0.1059498145999999973998484392723185 12.5084693914548790161234137485735118 5.7454398636567773905881040263921022 20.6615838866345065127916313940659165 + 278 1 5 -0.1059498145999999973998484392723185 13.8985566192695042531113358563743532 20.6615864479913255991050391457974911 5.7454428262548882244686865305993706 + 279 1 5 -0.1059498145999999973998484392723185 12.5084693911513404884772171499207616 20.6615864476536295057940151309594512 5.7454428265926145158459803496953100 + 280 1 5 -0.1059498145999999973998484392723185 13.8985566195294705238438837113790214 5.7454398638876575944323121802881360 20.6615838864036760469389264471828938 + 281 1 6 -0.1322994435000000024160726752597839 6.6017573175543917685104133852291852 6.6017558544204808512745330517645925 1.4058275047511632482866161808487959 + 282 1 6 -0.1322994435000000024160726752597839 19.8052686946648925925273942993953824 19.8052705736806338165933993877843022 25.0011993450795593219027068698778749 + 283 1 6 -0.1322994435000000024160726752597839 19.8052686940967994644324789987877011 19.8052705729717573035486566368490458 1.4058275063938752147407740267226472 + 284 1 6 -0.1322994435000000024160726752597839 6.6017573168733187927159633545670658 6.6017558536237483934883130132220685 25.0011993467347437558601086493581533 + 285 1 6 -0.1322994435000000024160726752597839 19.8052687039226142928782792296260595 6.6017558559186682032304815948009491 25.0011993459617194446309440536424518 + 286 1 6 -0.1322994435000000024160726752597839 6.6017573260327626627486097277142107 19.8052705751936350964115263195708394 1.4058275055949498444363143789814785 + 287 1 6 -0.1322994435000000024160726752597839 6.6017573252913637205097074911464006 19.8052705758471532249131996650248766 25.0011993458844692383991059614345431 + 288 1 6 -0.1322994435000000024160726752597839 19.8052687031588767752054991433396935 6.6017558565150649130259807861875743 1.4058275055127387176412412372883409 + 289 1 6 -0.1322994435000000024160726752597839 1.4058275221485234673934883176116273 6.6017579463754652024931601772550493 6.6017566583158551196675034589134157 + 290 1 6 -0.1322994435000000024160726752597839 25.0011985121456312697318935533985496 19.8052684635848095240362454205751419 19.8052701681534024658049020217731595 + 291 1 6 -0.1322994435000000024160726752597839 1.4058275241037234692953461490105838 19.8052684632012230281361553352326155 19.8052701685373335749318357557058334 + 292 1 6 -0.1322994435000000024160726752597839 25.0011985148417004154453024966642261 6.6017579466357920736641062831040472 6.6017566580564679412646000855602324 + 293 1 6 -0.1322994435000000024160726752597839 25.0011985133830023642076412215828896 19.8052684784341188617418083595111966 6.6017566665979003914799250196665525 + 294 1 6 -0.1322994435000000024160726752597839 1.4058275233275152604761615293682553 6.6017579611291949959195335395634174 19.8052701763863190365100308554247022 + 295 1 6 -0.1322994435000000024160726752597839 25.0011985136042547139823000179603696 6.6017579615792678637831158994231373 19.8052701768356378408952878089621663 + 296 1 6 -0.1322994435000000024160726752597839 1.4058275229200425382458661260898225 19.8052684781102321665002818917855620 6.6017566662737454663556491141207516 + 297 1 6 -0.1322994435000000024160726752597839 6.6017554472336872350979319890029728 1.4058275131037145655454878578893840 6.6017585859901428690932334575336426 + 298 1 6 -0.1322994435000000024160726752597839 19.8052705590306814542600477579981089 25.0011989284290727653115027351304889 19.8052682465632727826232439838349819 + 299 1 6 -0.1322994435000000024160726752597839 19.8052705586119621727902995189651847 1.4058275150752024273970164358615875 19.8052682469281648991454858332872391 + 300 1 6 -0.1322994435000000024160726752597839 6.6017554461989043090852646855637431 25.0011989304518777998964651487767696 6.6017585857008196370543373632244766 + 301 1 6 -0.1322994435000000024160726752597839 6.6017554610600033271339270868338645 25.0011989292222516212405025726184249 19.8052682491153184685117594199255109 + 302 1 6 -0.1322994435000000024160726752597839 19.8052705734770455592297366820275784 1.4058275138837339479636057149036787 6.6017585878259819054392210091464221 + 303 1 6 -0.1322994435000000024160726752597839 19.8052705739498335901771497447043657 25.0011989296662200388254859717562795 6.6017585882449978385011490900069475 + 304 1 6 -0.1322994435000000024160726752597839 6.6017554620446778912423724250402302 1.4058275142965284132401393435429782 19.8052682487758815454981231596320868 + 305 1 6 -0.1322994435000000024160726752597839 6.6017570540865415651410330610815436 19.8052685071528102866977860685437918 14.6093403541877062679077425855211914 + 306 1 6 -0.1322994435000000024160726752597839 19.8052689611235734901129035279154778 6.6017579152870942138520149455871433 11.7976864712139608570851123658940196 + 307 1 6 -0.1322994435000000024160726752597839 19.8052689645113488836614124011248350 6.6017579118871658749867492588236928 14.6093403543113797837804668233729899 + 308 1 6 -0.1322994435000000024160726752597839 6.6017570575187463077782012987881899 19.8052685037325524319840042153373361 11.7976864713313140953232505125924945 + 309 1 6 -0.1322994435000000024160726752597839 19.8052689624988467187449714401736856 19.8052685058938955364737921627238393 11.7976864705712731762332623475231230 + 310 1 6 -0.1322994435000000024160726752597839 6.6017570561619747238069066952448338 6.6017579140072291110641344857867807 14.6093403535029207063189460313878953 + 311 1 6 -0.1322994435000000024160726752597839 6.6017570597341110882894099631812423 6.6017579175772374000530362536665052 11.7976864720094543059758507297374308 + 312 1 6 -0.1322994435000000024160726752597839 19.8052689659718019754564011236652732 19.8052685093688829454094957327470183 14.6093403549617697478879563277587295 + 313 1 6 -0.1322994435000000024160726752597839 6.6017574053606518091896759869996458 14.6093401542632186362880020169541240 19.8052707352231784909690759377554059 + 314 1 6 -0.1322994435000000024160726752597839 19.8052686221762392904111038660630584 11.7976862640312685215349119971506298 6.6017560960608232534241324174217880 + 315 1 6 -0.1322994435000000024160726752597839 19.8052686217338376195584714878350496 14.6093401544842080852504295762628317 6.6017560928600182990066969068720937 + 316 1 6 -0.1322994435000000024160726752597839 6.6017574057480166160871704050805420 11.7976862641974857837112722336314619 19.8052707313446134662626718636602163 + 317 1 6 -0.1322994435000000024160726752597839 6.6017573986869475533012519008480012 11.7976862648172424741233044187538326 6.6017560986098740016814190312288702 + 318 1 6 -0.1322994435000000024160726752597839 19.8052686145630616465496132150292397 14.6093401550498427354796149302273989 19.8052707370506801964893384138122201 + 319 1 6 -0.1322994435000000024160726752597839 19.8052686150676784393453999655321240 11.7976862634185888367710504098795354 19.8052707339121276675086846807971597 + 320 1 6 -0.1322994435000000024160726752597839 6.6017573982674679911042403546161950 14.6093401536980831423306881333701313 6.6017560946991507009329325228463858 + 321 1 6 -0.1322994435000000024160726752597839 14.6093399536505863522961590206250548 6.6017558691514413027334740036167204 19.8052702109229663562928180908784270 + 322 1 6 -0.1322994435000000024160726752597839 11.7976860582093170393136460916139185 19.8052705662532773089878901373594999 6.6017566256458914963900497241411358 + 323 1 6 -0.1322994435000000024160726752597839 14.6093399534383561189088140963576734 19.8052705658612886452374368673190475 6.6017566260375746267641261511016637 + 324 1 6 -0.1322994435000000024160726752597839 11.7976860586379057593831021222285926 6.6017558694113231965161503467243165 19.8052702106633340406460774829611182 + 325 1 6 -0.1322994435000000024160726752597839 11.7976860575862900759602780453860760 19.8052705591102977678019669838249683 19.8052702042829906758925062604248524 + 326 1 6 -0.1322994435000000024160726752597839 14.6093399530987824164185440167784691 6.6017558619617942028412471699994057 6.6017566189127236953027022536844015 + 327 1 6 -0.1322994435000000024160726752597839 11.7976860592617303069573608809150755 6.6017558624057777194593654712662101 6.6017566193566379340040839451830834 + 328 1 6 -0.1322994435000000024160726752597839 14.6093399539863870728595429682172835 19.8052705587580994972540793241932988 19.8052702039311974147040018578991294 + 329 1 7 0.1527568014000000029550818680945667 8.1234662164874187340046773897483945 5.0800424375191806092288970830850303 1.2305547890469650251787925299140625 + 330 1 7 0.1527568014000000029550818680945667 18.2835597943903565010259626433253288 21.3269839897042778886770975077524781 25.1764720648117439338875556131824851 + 331 1 7 0.1527568014000000029550818680945667 18.2835597944790855251540051540359855 21.3269839884136942487202759366482496 1.2305547891325354648017764702672139 + 332 1 7 0.1527568014000000029550818680945667 8.1234662164589153121596609707921743 5.0800424361419915797455360007006675 25.1764720648963944427123351488262415 + 333 1 7 0.1527568014000000029550818680945667 18.2835599509758424119354458525776863 5.0800422920921723957121685089077801 25.1764720649007145425457565579563379 + 334 1 7 0.1527568014000000029550818680945667 8.1234663721610136377648814232088625 21.3269838443247117254486511228606105 1.2305547891069947841202747440547682 + 335 1 7 0.1527568014000000029550818680945667 8.1234663721306521466658523422665894 21.3269838456157394546153227565810084 25.1764720648352771092959301313385367 + 336 1 7 0.1527568014000000029550818680945667 18.2835599510212958307420194614678621 5.0800422934237152716718810552265495 1.2305547890707619895778179852641188 + 337 1 7 0.1527568014000000029550818680945667 1.2305548093251283958693420572672039 8.1234666201886813752253146958537400 5.0800430232485380699358756828587502 + 338 1 7 0.1527568014000000029550818680945667 25.1764712297716108935219381237402558 18.2835597877724005400068563176319003 21.3269838016725756801861280109733343 + 339 1 7 0.1527568014000000029550818680945667 1.2305548091296751866963177235447802 18.2835597883457232626369659556075931 21.3269838010998995514455600641667843 + 340 1 7 0.1527568014000000029550818680945667 25.1764712300543322953672031871974468 8.1234666209768970901450302335433662 5.0800430224609334217689138313289732 + 341 1 7 0.1527568014000000029550818680945667 25.1764712298965704917463881429284811 18.2835599523264420440682442858815193 5.0800428829041432976509895524941385 + 342 1 7 0.1527568014000000029550818680945667 1.2305548093595208847261801565764472 8.1234667846695103321508213412016630 21.3269836613121519519609137205407023 + 343 1 7 0.1527568014000000029550818680945667 25.1764712299123694094760139705613256 8.1234667855004651926265069050714374 21.3269836621424495604060211917385459 + 344 1 7 0.1527568014000000029550818680945667 1.2305548090829721008532260384527035 18.2835599529054704248665075283497572 5.0800428834825011037423792004119605 + 345 1 7 0.1527568014000000029550818680945667 5.0800447501318544141213351394981146 1.2305548158821781878913270702469163 8.1234702051540548239927375107072294 + 346 1 7 0.1527568014000000029550818680945667 21.3269812561375502468763443175703287 25.1764716303616218340266641462221742 18.2835566289172781750949070556089282 + 347 1 7 0.1527568014000000029550818680945667 21.3269812561999891897812631214037538 1.2305548156421328709342333240783773 18.2835566288200723761292465496808290 + 348 1 7 0.1527568014000000029550818680945667 5.0800447491239753006198043294716626 25.1764716303083702086951234377920628 8.1234702048374369809380368678830564 + 349 1 7 0.1527568014000000029550818680945667 5.0800446164042396546278723690193146 25.1764716304291695792016980703920126 18.2835567781084975536032288800925016 + 350 1 7 0.1527568014000000029550818680945667 21.3269811235125388293454307131469250 1.2305548157849168777744353064917959 8.1234703541073915999959353939630091 + 351 1 7 0.1527568014000000029550818680945667 21.3269811234640300767750886734575033 25.1764716302444888640366116305813193 8.1234703540241088859374940511770546 + 352 1 7 0.1527568014000000029550818680945667 5.0800446173962248153088694380130619 1.2305548157365484573944058865890838 18.2835567777759742114085383946076035 + 353 1 7 0.1527568014000000029550818680945667 5.0800484434481720796838999376632273 8.1234693038446419421916289138607681 25.1764721038813696907254779944196343 + 354 1 7 0.1527568014000000029550818680945667 21.3269775654580087120848475024104118 18.2835571230022146949067973764613271 1.2305547499882476536470221617491916 + 355 1 7 0.1527568014000000029550818680945667 21.3269775667131327168135612737387419 18.2835571229490980726950510870665312 25.1764721039650112288654781877994537 + 356 1 7 0.1527568014000000029550818680945667 5.0800484448162794848258272395469248 8.1234693038824037358835994382388890 1.2305547500776741198791341957985424 + 357 1 7 0.1527568014000000029550818680945667 5.0800483074245814663072451367042959 18.2835572720775658694947196636348963 1.2305547499989717419310863988357596 + 358 1 7 0.1527568014000000029550818680945667 21.3269774298730361294929025461897254 8.1234694529309372512670961441472173 25.1764721038875443070992332650348544 + 359 1 7 0.1527568014000000029550818680945667 21.3269774285756028575633536092936993 8.1234694529197408741083563654683530 1.2305547500393503312920984171796590 + 360 1 7 0.1527568014000000029550818680945667 5.0800483060541701263446157099679112 18.2835572720287125036975339753553271 25.1764721039599486118731874739751220 + 361 1 7 0.1527568014000000029550818680945667 8.1234663260082982105814153328537941 1.2305547460118095859371578626451083 21.3269797029151391143386717885732651 + 362 1 7 0.1527568014000000029550818680945667 18.2835600047053787875483976677060127 25.1764717001975633081656269496306777 5.0800468361130022287852625595405698 + 363 1 7 0.1527568014000000029550818680945667 18.2835600060640111053089640336111188 1.2305547460594801201239079091465101 5.0800468374513076952325718593783677 + 364 1 7 0.1527568014000000029550818680945667 8.1234663263394395471550524234771729 25.1764717000100652910532517125830054 21.3269797045156757064887642627581954 + 365 1 7 0.1527568014000000029550818680945667 18.2835598401287739989129477180540562 25.1764717000774496113990608137100935 21.3269798484736092802904749987646937 + 366 1 7 0.1527568014000000029550818680945667 8.1234661615275598478547181002795696 1.2305547459579990743350208504125476 5.0800469816567543901442149945069104 + 367 1 7 0.1527568014000000029550818680945667 8.1234661618438899211014359025284648 25.1764717001308504507051111431792378 5.0800469800710317258563009090721607 + 368 1 7 0.1527568014000000029550818680945667 18.2835598415031270747022063005715609 1.2305547461128862885004764393670484 21.3269798471195883848849916830658913 + 369 1 7 0.1527568014000000029550818680945667 1.2305547746802600883597733627539128 5.0800491445769422327316533483099192 18.2835566718044582046331925084814429 + 370 1 7 0.1527568014000000029550818680945667 25.1764712643219716881048952927812934 21.3269769983760397735750302672386169 8.1234704693002210973418186767958105 + 371 1 7 0.1527568014000000029550818680945667 1.2305547743122786652492095527122729 21.3269769975588978638825210509821773 8.1234704684825231879585771821439266 + 372 1 7 0.1527568014000000029550818680945667 25.1764712649626147822345956228673458 5.0800491440310393542745259765069932 18.2835566712580224191242450615391135 + 373 1 7 0.1527568014000000029550818680945667 25.1764712648394421989905822556465864 5.0800492767299694207849825033918023 8.1234703117067788014082907466217875 + 374 1 7 0.1527568014000000029550818680945667 1.2305547741593705346474507678067312 21.3269771302500146248348755761981010 18.2835565144543181759217986837029457 + 375 1 7 0.1527568014000000029550818680945667 25.1764712644278390030194714199751616 21.3269771310660516405732778366655111 18.2835565136377447004178975475952029 + 376 1 7 0.1527568014000000029550818680945667 1.2305547748244056727173756371485069 5.0800492773214962483052659081295133 8.1234703111147688048276904737576842 + 377 1 7 0.1527568014000000029550818680945667 8.1234700791120957319435547105967999 18.2835592280439982459938619285821915 14.4340676331327095738288335269317031 + 378 1 7 0.1527568014000000029550818680945667 18.2835561449390553434568573720753193 8.1234674003718154722264443989843130 11.9729591969889987979058787459507585 + 379 1 7 0.1527568014000000029550818680945667 18.2835561469672960299703845521435142 8.1234673983330001334479675278998911 14.4340676330866450882695062318816781 + 380 1 7 0.1527568014000000029550818680945667 8.1234700811642444051585698616690934 18.2835592260022181676504260394722223 11.9729591969345126045709548634476960 + 381 1 7 0.1527568014000000029550818680945667 18.2835560856033865206882182974368334 18.2835590819295070730277075199410319 11.9729591969257391781411570264026523 + 382 1 7 0.1527568014000000029550818680945667 8.1234700203008607388710515806451440 8.1234672542258863359165843576192856 14.4340676330501924695681736920960248 + 383 1 7 0.1527568014000000029550818680945667 8.1234700223832394527789801941253245 8.1234672563065881689681191346608102 11.9729591969975377452328757499344647 + 384 1 7 0.1527568014000000029550818680945667 18.2835560876409388697538815904408693 18.2835590839690240727577474899590015 14.4340676331463075854344424442388117 + 385 1 7 0.1527568014000000029550818680945667 5.0800467587774100763908791122958064 14.4340674105820863104554518940858543 21.3269824103176013352367590414360166 + 386 1 7 0.1527568014000000029550818680945667 21.3269790526968279209540924057364464 11.9729590021614349382161890389397740 5.0800442046448948119063970807474107 + 387 1 7 0.1527568014000000029550818680945667 21.3269790526054734414174163248389959 14.4340674106636779328027841984294355 5.0800442015968716447105180122889578 + 388 1 7 0.1527568014000000029550818680945667 5.0800467590507274451283592497929931 11.9729590023444210089564876398071647 21.3269824070374340863054385408759117 + 389 1 7 0.1527568014000000029550818680945667 5.0800468206247586522295023314654827 11.9729590022308638452841478283517063 5.0800443538371116147800421458669007 + 390 1 7 0.1527568014000000029550818680945667 21.3269791140840681009649415500462055 14.4340674104829957968831877224147320 21.3269825592633637256767542567104101 + 391 1 7 0.1527568014000000029550818680945667 21.3269791141909195175685454159975052 11.9729590022756013922844431363046169 21.3269825562308312782988650724291801 + 392 1 7 0.1527568014000000029550818680945667 5.0800468203397723954140019486658275 14.4340674107620561272824488696642220 5.0800443505452790304843802005052567 + 393 1 7 0.1527568014000000029550818680945667 5.0800440305369587434825007221661508 21.3269778095012050300738337682560086 11.9729592262242476863320916891098022 + 394 1 7 0.1527568014000000029550818680945667 21.3269817817583877683773607714101672 5.0800483969396159622533559740986675 14.4340675911214173510188629734329879 + 395 1 7 0.1527568014000000029550818680945667 21.3269817786478057541899033822119236 5.0800484000606571655112020380329341 11.9729592261769060002052356139756739 + 396 1 7 0.1527568014000000029550818680945667 5.0800440274041411825578506977763027 21.3269778126235358683970844140276313 14.4340675910804172588086657924577594 + 397 1 7 0.1527568014000000029550818680945667 5.0800440917554050557214395666960627 5.0800485460013824479119648458436131 14.4340675911393816477357177063822746 + 398 1 7 0.1527568014000000029550818680945667 21.3269818421154617738011438632383943 21.3269779585643668440297915367409587 11.9729592262467061658526290557347238 + 399 1 7 0.1527568014000000029550818680945667 21.3269818452339769976333627710118890 21.3269779616847436898297019070014358 14.4340675910554825378540044766850770 + 400 1 7 0.1527568014000000029550818680945667 5.0800440949178700122956797713413835 5.0800485491620497313647319970186800 11.9729592261832049615577489021234214 + 401 1 7 0.1527568014000000029550818680945667 8.1234679678826786641820945078507066 14.4340674098193613161811299505643547 8.1234678319500961407584327389486134 + 402 1 7 0.1527568014000000029550818680945667 18.2835581248168743684345827205106616 11.9729590092902942188857196015305817 18.2835589194050704975325061241164804 + 403 1 7 0.1527568014000000029550818680945667 18.2835581239965421218585106544196606 14.4340674100557286863022454781457782 18.2835589217760912106314208358526230 + 404 1 7 0.1527568014000000029550818680945667 8.1234679674536902638237734208814800 11.9729590093856668175931190489791334 8.1234678345799178345032487413845956 + 405 1 7 0.1527568014000000029550818680945667 18.2835581997841885026900854427367449 11.9729590094502089669958877493627369 8.1234679785396597395674689323641360 + 406 1 7 0.1527568014000000029550818680945667 8.1234680428147196806776264565996826 14.4340674099542010111463241628371179 18.2835590659791691336977237369865179 + 407 1 7 0.1527568014000000029550818680945667 8.1234680423760341483330194023437798 11.9729590092205189222340777632780373 18.2835590633590214793002814985811710 + 408 1 7 0.1527568014000000029550818680945667 18.2835581989807067770925641525536776 14.4340674099197290303209229023195803 8.1234679761517902818468428449705243 + 409 1 7 0.1527568014000000029550818680945667 14.4340671937266300517421768745407462 8.1234691122903122106890805298462510 18.2835611475922235058533260598778725 + 410 1 7 0.1527568014000000029550818680945667 11.9729588157896067457386379828676581 18.2835575448122682473695022054016590 8.1234659099391173242565855616703629 + 411 1 7 0.1527568014000000029550818680945667 14.4340671935036741757585332379676402 18.2835575443324422906243853503838181 8.1234659104187514344630471896380186 + 412 1 7 0.1527568014000000029550818680945667 11.9729588159131683511304800049401820 8.1234691120287649823694664519280195 18.2835611478535540186385333072394133 + 413 1 7 0.1527568014000000029550818680945667 11.9729588156179893587705009849742055 18.2835574698449541131139994831755757 18.2835609879965765856013604206964374 + 414 1 7 0.1527568014000000029550818680945667 14.4340671935872855158322636270895600 8.1234690373326721157809515716508031 8.1234657503173810511043484439142048 + 415 1 7 0.1527568014000000029550818680945667 11.9729588160773694482941209571436048 8.1234690371126259123002455453388393 8.1234657500975000488097066408954561 + 416 1 7 0.1527568014000000029550818680945667 14.4340671936249371754001913359388709 18.2835574693658848843824671348556876 18.2835609875176743344127316959202290 + 417 1 7 0.1527568014000000029550818680945667 14.4340672248044246117615330149419606 5.0800426926251791570621207938529551 5.0800474724727893161002612032461911 + 418 1 7 0.1527568014000000029550818680945667 11.9729587849237368857302499236539006 21.3269836429592629656326607801020145 21.3269794346884857816348812775686383 + 419 1 7 0.1527568014000000029550818680945667 14.4340672239817529032279708189889789 21.3269836432067130260747944703325629 21.3269794349360530816284153843298554 + 420 1 7 0.1527568014000000029550818680945667 11.9729587852454653074119050870649517 5.0800426931468978253292334557045251 5.0800474729946198948482560808770359 + 421 1 7 0.1527568014000000029550818680945667 11.9729587853397987373682553879916668 5.0800426315729367843232466839253902 21.3269792878931276902676472673192620 + 422 1 7 0.1527568014000000029550818680945667 14.4340672241701959421789069892838597 21.3269835817097721530899434583261609 5.0800473259318437158071901649236679 + 423 1 7 0.1527568014000000029550818680945667 11.9729587848212428724536948720924556 21.3269835814587374045459000626578927 5.0800473261830250137904840812552720 + 424 1 7 0.1527568014000000029550818680945667 14.4340672246009731338745041284710169 5.0800426310946580343852474470622838 21.3269792883715645359643531264737248 + +Bonds + + 1 2 229 232 + 2 1 145 49 + 3 1 145 88 + 4 3 289 145 + 5 4 289 193 + 6 4 289 232 + 7 7 49 9 + 8 7 17 88 + 9 3 183 327 + 10 2 270 271 + 11 2 273 276 + 12 4 326 270 + 13 4 273 326 + 14 4 271 327 + 15 4 276 327 + 16 5 414 270 + 17 5 271 415 + 18 3 326 182 + 19 5 339 195 + 20 5 216 360 + 21 6 5 37 + 22 6 37 15 + 23 6 19 37 + 24 6 27 37 + 25 7 91 27 + 26 7 15 103 + 27 7 106 19 + 28 7 114 27 + 29 7 121 27 + 30 7 5 136 + 31 1 163 91 + 32 1 106 163 + 33 1 103 175 + 34 1 114 175 + 35 1 177 121 + 36 1 177 136 + 37 7 7 47 + 38 7 11 72 + 39 2 190 191 + 40 2 213 216 + 41 1 47 143 + 42 1 143 72 + 43 3 143 287 + 44 4 191 287 + 45 4 287 216 + 46 7 50 10 + 47 7 18 87 + 48 1 146 50 + 49 1 146 87 + 50 3 290 146 + 51 4 290 194 + 52 4 290 231 + 53 2 230 231 + 54 5 422 278 + 55 5 279 423 + 56 1 153 57 + 57 1 153 78 + 58 3 297 153 + 59 4 297 201 + 60 4 297 222 + 61 7 57 17 + 62 7 1 78 + 63 3 324 180 + 64 2 265 268 + 65 2 277 280 + 66 4 321 265 + 67 4 321 280 + 68 4 268 324 + 69 4 324 277 + 70 5 409 265 + 71 5 268 412 + 72 3 321 177 + 73 5 398 254 + 74 5 255 399 + 75 5 366 222 + 76 5 329 185 + 77 7 42 2 + 78 7 10 67 + 79 2 210 211 + 80 1 138 42 + 81 1 138 67 + 82 3 282 138 + 83 4 282 186 + 84 4 282 211 + 85 7 5 45 + 86 7 70 15 + 87 1 45 141 + 88 1 141 70 + 89 3 141 285 + 90 4 189 285 + 91 4 285 214 + 92 3 181 325 + 93 2 269 272 + 94 2 274 275 + 95 4 269 325 + 96 4 274 325 + 97 4 272 328 + 98 4 275 328 + 99 5 269 413 + 100 5 272 416 + 101 3 184 328 + 102 3 175 319 + 103 2 246 247 + 104 2 258 259 + 105 4 318 246 + 106 4 259 318 + 107 4 247 319 + 108 4 258 319 + 109 5 402 258 + 110 5 403 259 + 111 3 318 174 + 112 3 167 311 + 113 3 310 166 + 114 2 238 239 + 115 2 253 256 + 116 4 310 238 + 117 4 253 310 + 118 4 239 311 + 119 4 311 256 + 120 5 382 238 + 121 5 239 383 + 122 5 245 389 + 123 5 248 392 + 124 5 354 210 + 125 5 197 341 + 126 6 4 36 + 127 6 36 14 + 128 6 36 24 + 129 6 36 30 + 130 7 94 30 + 131 7 100 14 + 132 7 109 24 + 133 7 30 119 + 134 7 124 30 + 135 7 4 133 + 136 1 166 94 + 137 1 109 166 + 138 1 100 172 + 139 1 172 119 + 140 1 124 180 + 141 1 180 133 + 142 5 191 335 + 143 5 364 220 + 144 5 369 225 + 145 5 208 352 + 146 5 390 246 + 147 5 247 391 + 148 5 394 250 + 149 5 395 251 + 150 5 350 206 + 151 5 229 373 + 152 7 15 55 + 153 7 19 84 + 154 1 55 151 + 155 1 84 151 + 156 3 151 295 + 157 4 199 295 + 158 4 228 295 + 159 2 198 199 + 160 2 225 228 + 161 2 194 195 + 162 1 147 51 + 163 1 147 86 + 164 3 291 147 + 165 4 291 195 + 166 4 291 230 + 167 7 51 11 + 168 7 21 86 + 169 5 417 273 + 170 5 276 420 + 171 6 7 39 + 172 6 11 39 + 173 6 21 39 + 174 6 25 39 + 175 7 89 25 + 176 7 97 11 + 177 7 108 21 + 178 7 25 118 + 179 7 25 125 + 180 7 130 7 + 181 1 161 89 + 182 1 161 108 + 183 1 169 97 + 184 1 169 118 + 185 1 125 181 + 186 1 130 181 + 187 2 218 219 + 188 1 158 62 + 189 1 75 158 + 190 3 302 158 + 191 4 302 206 + 192 4 219 302 + 193 7 62 22 + 194 7 75 8 + 195 5 371 227 + 196 5 348 204 + 197 5 393 249 + 198 5 396 252 + 199 5 342 198 + 200 5 353 209 + 201 5 363 219 + 202 5 192 336 + 203 5 347 203 + 204 5 372 228 + 205 3 316 172 + 206 2 241 244 + 207 2 262 263 + 208 4 313 241 + 209 4 313 262 + 210 4 316 244 + 211 4 316 263 + 212 5 406 262 + 213 5 263 407 + 214 3 313 169 + 215 7 23 63 + 216 7 74 3 + 217 1 63 159 + 218 1 74 159 + 219 3 159 303 + 220 4 207 303 + 221 4 218 303 + 222 2 206 207 + 223 5 207 351 + 224 5 370 226 + 225 7 20 60 + 226 7 6 79 + 227 1 60 156 + 228 1 156 79 + 229 3 300 156 + 230 4 300 204 + 231 4 300 223 + 232 2 201 204 + 233 2 222 223 + 234 5 346 202 + 235 5 231 375 + 236 3 173 317 + 237 2 245 248 + 238 2 257 260 + 239 4 245 317 + 240 4 260 317 + 241 4 248 320 + 242 4 257 320 + 243 5 401 257 + 244 5 260 404 + 245 3 176 320 + 246 7 21 61 + 247 7 76 7 + 248 1 61 157 + 249 1 76 157 + 250 3 157 301 + 251 4 205 301 + 252 4 220 301 + 253 2 217 220 + 254 5 224 368 + 255 5 189 333 + 256 5 355 211 + 257 5 338 194 + 258 5 253 397 + 259 5 256 400 + 260 3 165 309 + 261 3 168 312 + 262 2 237 240 + 263 2 254 255 + 264 4 237 309 + 265 4 309 254 + 266 4 240 312 + 267 4 255 312 + 268 5 237 381 + 269 5 240 384 + 270 5 361 217 + 271 5 332 188 + 272 2 202 203 + 273 2 221 224 + 274 1 155 59 + 275 1 155 80 + 276 3 299 155 + 277 4 299 203 + 278 4 299 224 + 279 7 59 19 + 280 7 5 80 + 281 5 232 376 + 282 5 345 201 + 283 2 197 200 + 284 2 226 227 + 285 1 56 152 + 286 1 83 152 + 287 3 152 296 + 288 4 200 296 + 289 4 227 296 + 290 7 16 56 + 291 7 83 20 + 292 3 306 162 + 293 3 307 163 + 294 2 234 235 + 295 2 250 251 + 296 4 306 234 + 297 4 306 251 + 298 4 307 235 + 299 4 250 307 + 300 5 378 234 + 301 5 379 235 + 302 7 4 44 + 303 7 65 14 + 304 2 185 188 + 305 1 44 140 + 306 1 65 140 + 307 3 284 140 + 308 4 284 188 + 309 4 209 284 + 310 5 200 344 + 311 5 213 357 + 312 5 331 187 + 313 5 362 218 + 314 3 322 178 + 315 2 266 267 + 316 2 278 279 + 317 4 322 266 + 318 4 322 279 + 319 4 323 267 + 320 4 323 278 + 321 5 410 266 + 322 5 411 267 + 323 3 323 179 + 324 6 33 1 + 325 6 33 9 + 326 6 33 17 + 327 6 33 31 + 328 7 31 95 + 329 7 9 101 + 330 7 17 112 + 331 7 116 31 + 332 7 31 127 + 333 7 1 132 + 334 1 95 167 + 335 1 167 112 + 336 1 101 173 + 337 1 116 173 + 338 1 127 183 + 339 1 132 183 + 340 5 418 274 + 341 5 419 275 + 342 5 277 421 + 343 5 280 424 + 344 5 374 230 + 345 5 205 349 + 346 2 189 192 + 347 2 214 215 + 348 7 8 48 + 349 7 12 71 + 350 1 48 144 + 351 1 71 144 + 352 3 144 288 + 353 4 192 288 + 354 4 215 288 + 355 2 209 212 + 356 7 41 1 + 357 7 9 68 + 358 1 137 41 + 359 1 137 68 + 360 3 281 137 + 361 4 281 185 + 362 4 281 212 + 363 5 358 214 + 364 5 199 343 + 365 5 385 241 + 366 5 388 244 + 367 3 314 170 + 368 2 242 243 + 369 2 261 264 + 370 4 314 242 + 371 4 314 261 + 372 4 315 243 + 373 4 315 264 + 374 5 261 405 + 375 5 264 408 + 376 3 315 171 + 377 6 8 40 + 378 6 12 40 + 379 6 22 40 + 380 6 26 40 + 381 7 90 26 + 382 7 98 12 + 383 7 107 22 + 384 7 26 117 + 385 7 26 126 + 386 7 129 8 + 387 1 162 90 + 388 1 162 107 + 389 1 170 98 + 390 1 170 117 + 391 1 182 126 + 392 1 129 182 + 393 6 35 3 + 394 6 35 13 + 395 6 35 23 + 396 6 35 29 + 397 7 29 93 + 398 7 99 13 + 399 7 110 23 + 400 7 29 120 + 401 7 123 29 + 402 7 3 134 + 403 1 93 165 + 404 1 165 110 + 405 1 171 99 + 406 1 171 120 + 407 1 179 123 + 408 1 179 134 + 409 3 308 164 + 410 3 305 161 + 411 2 233 236 + 412 2 249 252 + 413 4 305 233 + 414 4 305 252 + 415 4 308 236 + 416 4 249 308 + 417 5 377 233 + 418 5 380 236 + 419 7 12 52 + 420 7 85 22 + 421 1 52 148 + 422 1 148 85 + 423 3 292 148 + 424 4 292 196 + 425 4 292 229 + 426 2 193 196 + 427 2 205 208 + 428 1 64 160 + 429 1 73 160 + 430 3 160 304 + 431 4 208 304 + 432 4 217 304 + 433 7 24 64 + 434 7 73 4 + 435 7 46 6 + 436 7 69 16 + 437 1 142 46 + 438 1 69 142 + 439 3 286 142 + 440 4 286 190 + 441 4 213 286 + 442 2 186 187 + 443 7 43 3 + 444 7 66 13 + 445 1 139 43 + 446 1 66 139 + 447 3 283 139 + 448 4 283 187 + 449 4 210 283 + 450 5 330 186 + 451 5 221 365 + 452 7 13 53 + 453 7 82 23 + 454 1 53 149 + 455 1 82 149 + 456 3 149 293 + 457 4 197 293 + 458 4 226 293 + 459 6 38 6 + 460 6 38 16 + 461 6 20 38 + 462 6 28 38 + 463 7 28 92 + 464 7 16 104 + 465 7 105 20 + 466 7 113 28 + 467 7 122 28 + 468 7 6 135 + 469 1 92 164 + 470 1 105 164 + 471 1 104 176 + 472 1 113 176 + 473 1 178 122 + 474 1 178 135 + 475 5 215 359 + 476 5 340 196 + 477 5 334 190 + 478 5 223 367 + 479 5 337 193 + 480 5 356 212 + 481 5 386 242 + 482 5 387 243 + 483 1 150 54 + 484 1 81 150 + 485 3 294 150 + 486 4 294 198 + 487 4 225 294 + 488 7 54 14 + 489 7 81 24 + 490 7 58 18 + 491 7 2 77 + 492 1 154 58 + 493 1 154 77 + 494 3 298 154 + 495 4 298 202 + 496 4 298 221 + 497 6 34 2 + 498 6 34 10 + 499 6 34 18 + 500 6 34 32 + 501 7 32 96 + 502 7 10 102 + 503 7 18 111 + 504 7 115 32 + 505 7 32 128 + 506 7 2 131 + 507 1 96 168 + 508 1 111 168 + 509 1 174 102 + 510 1 115 174 + 511 1 128 184 + 512 1 131 184 + +Angles + + 1 13 41 1 33 + 2 13 132 1 33 + 3 15 132 1 41 + 4 15 132 1 78 + 5 13 78 1 33 + 6 15 78 1 41 + 7 13 42 2 34 + 8 15 131 2 42 + 9 15 131 2 77 + 10 13 131 2 34 + 11 15 77 2 42 + 12 13 77 2 34 + 13 13 74 3 35 + 14 15 74 3 43 + 15 13 43 3 35 + 16 15 134 3 74 + 17 13 134 3 35 + 18 15 134 3 43 + 19 15 73 4 44 + 20 13 73 4 36 + 21 13 44 4 36 + 22 15 133 4 73 + 23 15 133 4 44 + 24 13 133 4 36 + 25 13 45 5 37 + 26 15 80 5 45 + 27 13 80 5 37 + 28 15 136 5 45 + 29 15 136 5 80 + 30 13 136 5 37 + 31 15 135 6 46 + 32 15 135 6 79 + 33 13 135 6 38 + 34 13 46 6 38 + 35 15 79 6 46 + 36 13 79 6 38 + 37 15 130 7 76 + 38 13 130 7 39 + 39 15 130 7 47 + 40 13 76 7 39 + 41 15 76 7 47 + 42 13 47 7 39 + 43 15 129 8 75 + 44 13 129 8 40 + 45 15 129 8 48 + 46 13 75 8 40 + 47 15 75 8 48 + 48 13 48 8 40 + 49 13 49 9 33 + 50 15 68 9 49 + 51 13 68 9 33 + 52 15 101 9 49 + 53 13 101 9 33 + 54 15 101 9 68 + 55 13 50 10 34 + 56 15 67 10 50 + 57 13 67 10 34 + 58 15 102 10 50 + 59 15 102 10 67 + 60 13 102 10 34 + 61 15 97 11 51 + 62 13 97 11 39 + 63 15 97 11 72 + 64 13 51 11 39 + 65 15 72 11 51 + 66 13 72 11 39 + 67 15 98 12 52 + 68 15 98 12 71 + 69 13 98 12 40 + 70 13 52 12 40 + 71 15 71 12 52 + 72 13 71 12 40 + 73 13 66 13 35 + 74 15 66 13 53 + 75 13 53 13 35 + 76 15 99 13 66 + 77 13 99 13 35 + 78 15 99 13 53 + 79 15 100 14 65 + 80 13 100 14 36 + 81 15 100 14 54 + 82 13 65 14 36 + 83 15 65 14 54 + 84 13 54 14 36 + 85 13 55 15 37 + 86 15 70 15 55 + 87 13 70 15 37 + 88 15 103 15 55 + 89 13 103 15 37 + 90 15 103 15 70 + 91 15 104 16 69 + 92 13 104 16 38 + 93 15 104 16 56 + 94 13 69 16 38 + 95 15 69 16 56 + 96 13 56 16 38 + 97 13 57 17 33 + 98 15 112 17 57 + 99 13 112 17 33 + 100 15 112 17 88 + 101 15 88 17 57 + 102 13 88 17 33 + 103 13 58 18 34 + 104 15 111 18 58 + 105 15 111 18 87 + 106 13 111 18 34 + 107 15 87 18 58 + 108 13 87 18 34 + 109 15 106 19 59 + 110 15 106 19 84 + 111 13 106 19 37 + 112 13 59 19 37 + 113 15 84 19 59 + 114 13 84 19 37 + 115 15 105 20 83 + 116 15 105 20 60 + 117 13 105 20 38 + 118 15 83 20 60 + 119 13 83 20 38 + 120 13 60 20 38 + 121 15 108 21 61 + 122 15 108 21 86 + 123 13 108 21 39 + 124 13 61 21 39 + 125 15 86 21 61 + 126 13 86 21 39 + 127 15 107 22 85 + 128 15 107 22 62 + 129 13 107 22 40 + 130 15 85 22 62 + 131 13 85 22 40 + 132 13 62 22 40 + 133 13 82 23 35 + 134 15 82 23 63 + 135 15 110 23 82 + 136 13 110 23 35 + 137 15 110 23 63 + 138 13 63 23 35 + 139 13 81 24 36 + 140 15 81 24 64 + 141 15 109 24 81 + 142 13 109 24 36 + 143 15 109 24 64 + 144 13 64 24 36 + 145 13 89 25 39 + 146 15 125 25 89 + 147 15 125 25 118 + 148 13 125 25 39 + 149 15 118 25 89 + 150 13 118 25 39 + 151 13 90 26 40 + 152 15 117 26 90 + 153 13 117 26 40 + 154 15 126 26 90 + 155 15 126 26 117 + 156 13 126 26 40 + 157 15 121 27 114 + 158 15 121 27 91 + 159 13 121 27 37 + 160 15 114 27 91 + 161 13 114 27 37 + 162 13 91 27 37 + 163 15 113 28 92 + 164 13 113 28 38 + 165 15 122 28 113 + 166 15 122 28 92 + 167 13 122 28 38 + 168 13 92 28 38 + 169 13 93 29 35 + 170 13 123 29 35 + 171 15 123 29 93 + 172 15 123 29 120 + 173 13 120 29 35 + 174 15 120 29 93 + 175 13 124 30 36 + 176 15 124 30 94 + 177 15 124 30 119 + 178 13 94 30 36 + 179 13 119 30 36 + 180 15 119 30 94 + 181 13 116 31 33 + 182 15 116 31 95 + 183 13 127 31 33 + 184 15 127 31 116 + 185 15 127 31 95 + 186 13 95 31 33 + 187 13 115 32 34 + 188 15 115 32 96 + 189 13 128 32 34 + 190 15 128 32 115 + 191 15 128 32 96 + 192 13 96 32 34 + 193 16 9 33 1 + 194 16 31 33 1 + 195 16 31 33 9 + 196 16 31 33 17 + 197 16 17 33 1 + 198 16 17 33 9 + 199 16 32 34 2 + 200 16 32 34 18 + 201 16 32 34 10 + 202 16 18 34 2 + 203 16 18 34 10 + 204 16 10 34 2 + 205 16 29 35 3 + 206 16 29 35 13 + 207 16 29 35 23 + 208 16 13 35 3 + 209 16 23 35 3 + 210 16 23 35 13 + 211 16 30 36 4 + 212 16 30 36 14 + 213 16 30 36 24 + 214 16 14 36 4 + 215 16 24 36 4 + 216 16 24 36 14 + 217 16 19 37 5 + 218 16 19 37 15 + 219 16 27 37 19 + 220 16 27 37 5 + 221 16 27 37 15 + 222 16 15 37 5 + 223 16 28 38 20 + 224 16 28 38 6 + 225 16 28 38 16 + 226 16 20 38 6 + 227 16 20 38 16 + 228 16 16 38 6 + 229 16 25 39 11 + 230 16 25 39 21 + 231 16 25 39 7 + 232 16 11 39 7 + 233 16 21 39 11 + 234 16 21 39 7 + 235 16 26 40 12 + 236 16 26 40 22 + 237 16 26 40 8 + 238 16 12 40 8 + 239 16 22 40 12 + 240 16 22 40 8 + 241 17 137 41 1 + 242 17 138 42 2 + 243 17 139 43 3 + 244 17 140 44 4 + 245 17 141 45 5 + 246 17 142 46 6 + 247 17 143 47 7 + 248 17 144 48 8 + 249 17 145 49 9 + 250 17 146 50 10 + 251 17 147 51 11 + 252 17 148 52 12 + 253 17 149 53 13 + 254 17 150 54 14 + 255 17 151 55 15 + 256 17 152 56 16 + 257 17 153 57 17 + 258 17 154 58 18 + 259 17 155 59 19 + 260 17 156 60 20 + 261 17 157 61 21 + 262 17 158 62 22 + 263 17 159 63 23 + 264 17 160 64 24 + 265 17 140 65 14 + 266 17 139 66 13 + 267 17 138 67 10 + 268 17 137 68 9 + 269 17 142 69 16 + 270 17 141 70 15 + 271 17 144 71 12 + 272 17 143 72 11 + 273 17 160 73 4 + 274 17 159 74 3 + 275 17 158 75 8 + 276 17 157 76 7 + 277 17 154 77 2 + 278 17 153 78 1 + 279 17 156 79 6 + 280 17 155 80 5 + 281 17 150 81 24 + 282 17 149 82 23 + 283 17 152 83 20 + 284 17 151 84 19 + 285 17 148 85 22 + 286 17 147 86 21 + 287 17 146 87 18 + 288 17 145 88 17 + 289 17 161 89 25 + 290 17 162 90 26 + 291 17 163 91 27 + 292 17 164 92 28 + 293 17 165 93 29 + 294 17 166 94 30 + 295 17 167 95 31 + 296 17 168 96 32 + 297 17 169 97 11 + 298 17 170 98 12 + 299 17 171 99 13 + 300 17 172 100 14 + 301 17 173 101 9 + 302 17 174 102 10 + 303 17 175 103 15 + 304 17 176 104 16 + 305 17 164 105 20 + 306 17 163 106 19 + 307 17 162 107 22 + 308 17 161 108 21 + 309 17 166 109 24 + 310 17 165 110 23 + 311 17 168 111 18 + 312 17 167 112 17 + 313 17 176 113 28 + 314 17 175 114 27 + 315 17 174 115 32 + 316 17 173 116 31 + 317 17 170 117 26 + 318 17 169 118 25 + 319 17 172 119 30 + 320 17 171 120 29 + 321 17 177 121 27 + 322 17 178 122 28 + 323 17 179 123 29 + 324 17 180 124 30 + 325 17 181 125 25 + 326 17 182 126 26 + 327 17 183 127 31 + 328 17 184 128 32 + 329 17 182 129 8 + 330 17 181 130 7 + 331 17 184 131 2 + 332 17 183 132 1 + 333 17 180 133 4 + 334 17 179 134 3 + 335 17 178 135 6 + 336 17 177 136 5 + 337 3 281 137 41 + 338 3 281 137 68 + 339 1 68 137 41 + 340 1 67 138 42 + 341 3 282 138 42 + 342 3 282 138 67 + 343 1 66 139 43 + 344 3 283 139 66 + 345 3 283 139 43 + 346 1 65 140 44 + 347 3 284 140 65 + 348 3 284 140 44 + 349 3 285 141 45 + 350 3 285 141 70 + 351 1 70 141 45 + 352 1 69 142 46 + 353 3 286 142 69 + 354 3 286 142 46 + 355 3 287 143 47 + 356 3 287 143 72 + 357 1 72 143 47 + 358 3 288 144 71 + 359 3 288 144 48 + 360 1 71 144 48 + 361 3 289 145 49 + 362 3 289 145 88 + 363 1 88 145 49 + 364 1 87 146 50 + 365 3 290 146 50 + 366 3 290 146 87 + 367 3 291 147 51 + 368 3 291 147 86 + 369 1 86 147 51 + 370 3 292 148 52 + 371 3 292 148 85 + 372 1 85 148 52 + 373 1 82 149 53 + 374 3 293 149 82 + 375 3 293 149 53 + 376 1 81 150 54 + 377 3 294 150 81 + 378 3 294 150 54 + 379 1 84 151 55 + 380 3 295 151 84 + 381 3 295 151 55 + 382 1 83 152 56 + 383 3 296 152 83 + 384 3 296 152 56 + 385 3 297 153 57 + 386 3 297 153 78 + 387 1 78 153 57 + 388 1 77 154 58 + 389 3 298 154 58 + 390 3 298 154 77 + 391 3 299 155 59 + 392 3 299 155 80 + 393 1 80 155 59 + 394 3 300 156 60 + 395 3 300 156 79 + 396 1 79 156 60 + 397 3 301 157 76 + 398 3 301 157 61 + 399 1 76 157 61 + 400 1 75 158 62 + 401 3 302 158 75 + 402 3 302 158 62 + 403 1 74 159 63 + 404 3 303 159 74 + 405 3 303 159 63 + 406 1 73 160 64 + 407 3 304 160 73 + 408 3 304 160 64 + 409 3 305 161 89 + 410 3 305 161 108 + 411 1 108 161 89 + 412 3 306 162 107 + 413 3 306 162 90 + 414 1 107 162 90 + 415 1 106 163 91 + 416 3 307 163 106 + 417 3 307 163 91 + 418 1 105 164 92 + 419 3 308 164 105 + 420 3 308 164 92 + 421 3 309 165 93 + 422 3 309 165 110 + 423 1 110 165 93 + 424 1 109 166 94 + 425 3 310 166 109 + 426 3 310 166 94 + 427 3 311 167 95 + 428 3 311 167 112 + 429 1 112 167 95 + 430 1 111 168 96 + 431 3 312 168 96 + 432 3 312 168 111 + 433 3 313 169 97 + 434 3 313 169 118 + 435 1 118 169 97 + 436 3 314 170 117 + 437 3 314 170 98 + 438 1 117 170 98 + 439 3 315 171 99 + 440 3 315 171 120 + 441 1 120 171 99 + 442 3 316 172 100 + 443 3 316 172 119 + 444 1 119 172 100 + 445 1 116 173 101 + 446 3 317 173 101 + 447 3 317 173 116 + 448 1 115 174 102 + 449 3 318 174 115 + 450 3 318 174 102 + 451 1 114 175 103 + 452 3 319 175 114 + 453 3 319 175 103 + 454 1 113 176 104 + 455 3 320 176 113 + 456 3 320 176 104 + 457 3 321 177 121 + 458 3 321 177 136 + 459 1 136 177 121 + 460 3 322 178 135 + 461 3 322 178 122 + 462 1 135 178 122 + 463 3 323 179 123 + 464 3 323 179 134 + 465 1 134 179 123 + 466 3 324 180 124 + 467 3 324 180 133 + 468 1 133 180 124 + 469 3 325 181 125 + 470 3 325 181 130 + 471 1 130 181 125 + 472 1 129 182 126 + 473 3 326 182 129 + 474 3 326 182 126 + 475 1 132 183 127 + 476 3 327 183 132 + 477 3 327 183 127 + 478 1 131 184 128 + 479 3 328 184 131 + 480 3 328 184 128 + 481 6 329 185 281 + 482 9 329 185 188 + 483 4 281 185 188 + 484 4 282 186 187 + 485 6 330 186 282 + 486 9 330 186 187 + 487 9 331 187 186 + 488 6 331 187 283 + 489 4 283 187 186 + 490 4 284 188 185 + 491 9 332 188 185 + 492 6 332 188 284 + 493 6 333 189 285 + 494 9 333 189 192 + 495 4 285 189 192 + 496 4 286 190 191 + 497 6 334 190 286 + 498 9 334 190 191 + 499 9 335 191 190 + 500 6 335 191 287 + 501 4 287 191 190 + 502 4 288 192 189 + 503 6 336 192 288 + 504 9 336 192 189 + 505 4 289 193 196 + 506 6 337 193 289 + 507 9 337 193 196 + 508 4 290 194 195 + 509 6 338 194 290 + 510 9 338 194 195 + 511 9 339 195 194 + 512 6 339 195 291 + 513 4 291 195 194 + 514 9 340 196 193 + 515 6 340 196 292 + 516 4 292 196 193 + 517 4 293 197 200 + 518 6 341 197 293 + 519 9 341 197 200 + 520 9 342 198 199 + 521 6 342 198 294 + 522 4 294 198 199 + 523 9 343 199 198 + 524 6 343 199 295 + 525 4 295 199 198 + 526 9 344 200 197 + 527 6 344 200 296 + 528 4 296 200 197 + 529 4 297 201 204 + 530 6 345 201 297 + 531 9 345 201 204 + 532 9 346 202 203 + 533 6 346 202 298 + 534 4 298 202 203 + 535 9 347 203 202 + 536 6 347 203 299 + 537 4 299 203 202 + 538 4 300 204 201 + 539 9 348 204 201 + 540 6 348 204 300 + 541 6 349 205 301 + 542 9 349 205 208 + 543 4 301 205 208 + 544 9 350 206 207 + 545 6 350 206 302 + 546 4 302 206 207 + 547 9 351 207 206 + 548 6 351 207 303 + 549 4 303 207 206 + 550 4 304 208 205 + 551 6 352 208 304 + 552 9 352 208 205 + 553 6 353 209 284 + 554 9 353 209 212 + 555 4 284 209 212 + 556 9 354 210 211 + 557 6 354 210 283 + 558 4 283 210 211 + 559 9 355 211 210 + 560 6 355 211 282 + 561 4 282 211 210 + 562 4 281 212 209 + 563 9 356 212 209 + 564 6 356 212 281 + 565 6 357 213 286 + 566 9 357 213 216 + 567 4 286 213 216 + 568 4 285 214 215 + 569 6 358 214 285 + 570 9 358 214 215 + 571 9 359 215 214 + 572 6 359 215 288 + 573 4 288 215 214 + 574 4 287 216 213 + 575 9 360 216 213 + 576 6 360 216 287 + 577 9 361 217 220 + 578 6 361 217 304 + 579 4 304 217 220 + 580 9 362 218 219 + 581 6 362 218 303 + 582 4 303 218 219 + 583 9 363 219 218 + 584 6 363 219 302 + 585 4 302 219 218 + 586 9 364 220 217 + 587 6 364 220 301 + 588 4 301 220 217 + 589 4 298 221 224 + 590 6 365 221 298 + 591 9 365 221 224 + 592 4 297 222 223 + 593 6 366 222 297 + 594 9 366 222 223 + 595 4 300 223 222 + 596 6 367 223 300 + 597 9 367 223 222 + 598 4 299 224 221 + 599 6 368 224 299 + 600 9 368 224 221 + 601 9 369 225 228 + 602 6 369 225 294 + 603 4 294 225 228 + 604 9 370 226 227 + 605 6 370 226 293 + 606 4 293 226 227 + 607 9 371 227 226 + 608 6 371 227 296 + 609 4 296 227 226 + 610 9 372 228 225 + 611 6 372 228 295 + 612 4 295 228 225 + 613 4 292 229 232 + 614 6 373 229 292 + 615 9 373 229 232 + 616 4 291 230 231 + 617 6 374 230 291 + 618 9 374 230 231 + 619 4 290 231 230 + 620 6 375 231 290 + 621 9 375 231 230 + 622 4 289 232 229 + 623 6 376 232 289 + 624 9 376 232 229 + 625 4 305 233 236 + 626 6 377 233 305 + 627 9 377 233 236 + 628 4 306 234 235 + 629 6 378 234 306 + 630 9 378 234 235 + 631 4 307 235 234 + 632 9 379 235 234 + 633 6 379 235 307 + 634 9 380 236 233 + 635 6 380 236 308 + 636 4 308 236 233 + 637 6 381 237 309 + 638 9 381 237 240 + 639 4 309 237 240 + 640 4 310 238 239 + 641 6 382 238 310 + 642 9 382 238 239 + 643 9 383 239 238 + 644 6 383 239 311 + 645 4 311 239 238 + 646 9 384 240 237 + 647 6 384 240 312 + 648 4 312 240 237 + 649 4 313 241 244 + 650 6 385 241 313 + 651 9 385 241 244 + 652 4 314 242 243 + 653 6 386 242 314 + 654 9 386 242 243 + 655 4 315 243 242 + 656 9 387 243 242 + 657 6 387 243 315 + 658 4 316 244 241 + 659 9 388 244 241 + 660 6 388 244 316 + 661 4 317 245 248 + 662 6 389 245 317 + 663 9 389 245 248 + 664 4 318 246 247 + 665 6 390 246 318 + 666 9 390 246 247 + 667 4 319 247 246 + 668 9 391 247 246 + 669 6 391 247 319 + 670 4 320 248 245 + 671 6 392 248 320 + 672 9 392 248 245 + 673 6 393 249 308 + 674 9 393 249 252 + 675 4 308 249 252 + 676 9 394 250 251 + 677 6 394 250 307 + 678 4 307 250 251 + 679 9 395 251 250 + 680 6 395 251 306 + 681 4 306 251 250 + 682 4 305 252 249 + 683 9 396 252 249 + 684 6 396 252 305 + 685 6 397 253 310 + 686 9 397 253 256 + 687 4 310 253 256 + 688 4 309 254 255 + 689 6 398 254 309 + 690 9 398 254 255 + 691 9 399 255 254 + 692 6 399 255 312 + 693 4 312 255 254 + 694 4 311 256 253 + 695 9 400 256 253 + 696 6 400 256 311 + 697 9 401 257 260 + 698 6 401 257 320 + 699 4 320 257 260 + 700 9 402 258 259 + 701 6 402 258 319 + 702 4 319 258 259 + 703 9 403 259 258 + 704 6 403 259 318 + 705 4 318 259 258 + 706 9 404 260 257 + 707 6 404 260 317 + 708 4 317 260 257 + 709 4 314 261 264 + 710 6 405 261 314 + 711 9 405 261 264 + 712 4 313 262 263 + 713 6 406 262 313 + 714 9 406 262 263 + 715 4 316 263 262 + 716 6 407 263 316 + 717 9 407 263 262 + 718 4 315 264 261 + 719 6 408 264 315 + 720 9 408 264 261 + 721 4 321 265 268 + 722 6 409 265 321 + 723 9 409 265 268 + 724 4 322 266 267 + 725 6 410 266 322 + 726 9 410 266 267 + 727 4 323 267 266 + 728 9 411 267 266 + 729 6 411 267 323 + 730 4 324 268 265 + 731 9 412 268 265 + 732 6 412 268 324 + 733 6 413 269 325 + 734 9 413 269 272 + 735 4 325 269 272 + 736 4 326 270 271 + 737 6 414 270 326 + 738 9 414 270 271 + 739 4 327 271 270 + 740 9 415 271 270 + 741 6 415 271 327 + 742 9 416 272 269 + 743 6 416 272 328 + 744 4 328 272 269 + 745 9 417 273 276 + 746 6 417 273 326 + 747 4 326 273 276 + 748 9 418 274 275 + 749 6 418 274 325 + 750 4 325 274 275 + 751 9 419 275 274 + 752 6 419 275 328 + 753 4 328 275 274 + 754 9 420 276 273 + 755 6 420 276 327 + 756 4 327 276 273 + 757 4 324 277 280 + 758 6 421 277 324 + 759 9 421 277 280 + 760 4 323 278 279 + 761 6 422 278 323 + 762 9 422 278 279 + 763 4 322 279 278 + 764 6 423 279 322 + 765 9 423 279 278 + 766 4 321 280 277 + 767 6 424 280 321 + 768 9 424 280 277 + 769 11 185 281 137 + 770 11 212 281 137 + 771 12 212 281 185 + 772 11 211 282 138 + 773 12 211 282 186 + 774 11 186 282 138 + 775 11 210 283 139 + 776 12 210 283 187 + 777 11 187 283 139 + 778 11 209 284 140 + 779 12 209 284 188 + 780 11 188 284 140 + 781 11 189 285 141 + 782 12 214 285 189 + 783 11 214 285 141 + 784 11 213 286 142 + 785 12 213 286 190 + 786 11 190 286 142 + 787 11 191 287 143 + 788 12 216 287 191 + 789 11 216 287 143 + 790 11 192 288 144 + 791 12 215 288 192 + 792 11 215 288 144 + 793 11 193 289 145 + 794 11 232 289 145 + 795 12 232 289 193 + 796 11 231 290 146 + 797 12 231 290 194 + 798 11 194 290 146 + 799 11 195 291 147 + 800 11 230 291 147 + 801 12 230 291 195 + 802 11 229 292 148 + 803 12 229 292 196 + 804 11 196 292 148 + 805 11 197 293 149 + 806 12 226 293 197 + 807 11 226 293 149 + 808 11 225 294 150 + 809 12 225 294 198 + 810 11 198 294 150 + 811 12 228 295 199 + 812 11 228 295 151 + 813 11 199 295 151 + 814 12 227 296 200 + 815 11 227 296 152 + 816 11 200 296 152 + 817 11 201 297 153 + 818 11 222 297 153 + 819 12 222 297 201 + 820 11 221 298 154 + 821 12 221 298 202 + 822 11 202 298 154 + 823 11 203 299 155 + 824 11 224 299 155 + 825 12 224 299 203 + 826 11 223 300 156 + 827 12 223 300 204 + 828 11 204 300 156 + 829 11 205 301 157 + 830 12 220 301 205 + 831 11 220 301 157 + 832 11 219 302 158 + 833 12 219 302 206 + 834 11 206 302 158 + 835 12 218 303 207 + 836 11 218 303 159 + 837 11 207 303 159 + 838 12 217 304 208 + 839 11 217 304 160 + 840 11 208 304 160 + 841 11 233 305 161 + 842 11 252 305 161 + 843 12 252 305 233 + 844 11 251 306 162 + 845 12 251 306 234 + 846 11 234 306 162 + 847 11 250 307 163 + 848 12 250 307 235 + 849 11 235 307 163 + 850 11 249 308 164 + 851 12 249 308 236 + 852 11 236 308 164 + 853 11 237 309 165 + 854 12 254 309 237 + 855 11 254 309 165 + 856 11 253 310 166 + 857 12 253 310 238 + 858 11 238 310 166 + 859 11 239 311 167 + 860 12 256 311 239 + 861 11 256 311 167 + 862 11 240 312 168 + 863 12 255 312 240 + 864 11 255 312 168 + 865 11 241 313 169 + 866 12 262 313 241 + 867 11 262 313 169 + 868 11 261 314 170 + 869 12 261 314 242 + 870 11 242 314 170 + 871 11 243 315 171 + 872 12 264 315 243 + 873 11 264 315 171 + 874 11 263 316 172 + 875 12 263 316 244 + 876 11 244 316 172 + 877 11 245 317 173 + 878 12 260 317 245 + 879 11 260 317 173 + 880 12 259 318 246 + 881 11 259 318 174 + 882 11 246 318 174 + 883 12 258 319 247 + 884 11 258 319 175 + 885 11 247 319 175 + 886 11 257 320 176 + 887 12 257 320 248 + 888 11 248 320 176 + 889 11 265 321 177 + 890 12 280 321 265 + 891 11 280 321 177 + 892 11 279 322 178 + 893 12 279 322 266 + 894 11 266 322 178 + 895 11 267 323 179 + 896 12 278 323 267 + 897 11 278 323 179 + 898 11 268 324 180 + 899 12 277 324 268 + 900 11 277 324 180 + 901 11 269 325 181 + 902 12 274 325 269 + 903 11 274 325 181 + 904 12 273 326 270 + 905 11 273 326 182 + 906 11 270 326 182 + 907 12 276 327 271 + 908 11 276 327 183 + 909 11 271 327 183 + 910 11 275 328 184 + 911 12 275 328 272 + 912 11 272 328 184 + 913 27 41 1 33 + 914 27 132 1 33 + 915 28 132 1 41 + 916 28 132 1 78 + 917 27 78 1 33 + 918 28 78 1 41 + 919 27 42 2 34 + 920 28 131 2 42 + 921 28 131 2 77 + 922 27 131 2 34 + 923 28 77 2 42 + 924 27 77 2 34 + 925 27 74 3 35 + 926 28 74 3 43 + 927 27 43 3 35 + 928 28 134 3 74 + 929 27 134 3 35 + 930 28 134 3 43 + 931 28 73 4 44 + 932 27 73 4 36 + 933 27 44 4 36 + 934 28 133 4 73 + 935 28 133 4 44 + 936 27 133 4 36 + 937 27 45 5 37 + 938 28 80 5 45 + 939 27 80 5 37 + 940 28 136 5 45 + 941 28 136 5 80 + 942 27 136 5 37 + 943 28 135 6 46 + 944 28 135 6 79 + 945 27 135 6 38 + 946 27 46 6 38 + 947 28 79 6 46 + 948 27 79 6 38 + 949 28 130 7 76 + 950 27 130 7 39 + 951 28 130 7 47 + 952 27 76 7 39 + 953 28 76 7 47 + 954 27 47 7 39 + 955 28 129 8 75 + 956 27 129 8 40 + 957 28 129 8 48 + 958 27 75 8 40 + 959 28 75 8 48 + 960 27 48 8 40 + 961 27 49 9 33 + 962 28 68 9 49 + 963 27 68 9 33 + 964 28 101 9 49 + 965 27 101 9 33 + 966 28 101 9 68 + 967 27 50 10 34 + 968 28 67 10 50 + 969 27 67 10 34 + 970 28 102 10 50 + 971 28 102 10 67 + 972 27 102 10 34 + 973 28 97 11 51 + 974 27 97 11 39 + 975 28 97 11 72 + 976 27 51 11 39 + 977 28 72 11 51 + 978 27 72 11 39 + 979 28 98 12 52 + 980 28 98 12 71 + 981 27 98 12 40 + 982 27 52 12 40 + 983 28 71 12 52 + 984 27 71 12 40 + 985 27 66 13 35 + 986 28 66 13 53 + 987 27 53 13 35 + 988 28 99 13 66 + 989 27 99 13 35 + 990 28 99 13 53 + 991 28 100 14 65 + 992 27 100 14 36 + 993 28 100 14 54 + 994 27 65 14 36 + 995 28 65 14 54 + 996 27 54 14 36 + 997 27 55 15 37 + 998 28 70 15 55 + 999 27 70 15 37 + 1000 28 103 15 55 + 1001 27 103 15 37 + 1002 28 103 15 70 + 1003 28 104 16 69 + 1004 27 104 16 38 + 1005 28 104 16 56 + 1006 27 69 16 38 + 1007 28 69 16 56 + 1008 27 56 16 38 + 1009 27 57 17 33 + 1010 28 112 17 57 + 1011 27 112 17 33 + 1012 28 112 17 88 + 1013 28 88 17 57 + 1014 27 88 17 33 + 1015 27 58 18 34 + 1016 28 111 18 58 + 1017 28 111 18 87 + 1018 27 111 18 34 + 1019 28 87 18 58 + 1020 27 87 18 34 + 1021 28 106 19 59 + 1022 28 106 19 84 + 1023 27 106 19 37 + 1024 27 59 19 37 + 1025 28 84 19 59 + 1026 27 84 19 37 + 1027 28 105 20 83 + 1028 28 105 20 60 + 1029 27 105 20 38 + 1030 28 83 20 60 + 1031 27 83 20 38 + 1032 27 60 20 38 + 1033 28 108 21 61 + 1034 28 108 21 86 + 1035 27 108 21 39 + 1036 27 61 21 39 + 1037 28 86 21 61 + 1038 27 86 21 39 + 1039 28 107 22 85 + 1040 28 107 22 62 + 1041 27 107 22 40 + 1042 28 85 22 62 + 1043 27 85 22 40 + 1044 27 62 22 40 + 1045 27 82 23 35 + 1046 28 82 23 63 + 1047 28 110 23 82 + 1048 27 110 23 35 + 1049 28 110 23 63 + 1050 27 63 23 35 + 1051 27 81 24 36 + 1052 28 81 24 64 + 1053 28 109 24 81 + 1054 27 109 24 36 + 1055 28 109 24 64 + 1056 27 64 24 36 + 1057 27 89 25 39 + 1058 28 125 25 89 + 1059 28 125 25 118 + 1060 27 125 25 39 + 1061 28 118 25 89 + 1062 27 118 25 39 + 1063 27 90 26 40 + 1064 28 117 26 90 + 1065 27 117 26 40 + 1066 28 126 26 90 + 1067 28 126 26 117 + 1068 27 126 26 40 + 1069 28 121 27 114 + 1070 28 121 27 91 + 1071 27 121 27 37 + 1072 28 114 27 91 + 1073 27 114 27 37 + 1074 27 91 27 37 + 1075 28 113 28 92 + 1076 27 113 28 38 + 1077 28 122 28 113 + 1078 28 122 28 92 + 1079 27 122 28 38 + 1080 27 92 28 38 + 1081 27 93 29 35 + 1082 27 123 29 35 + 1083 28 123 29 93 + 1084 28 123 29 120 + 1085 27 120 29 35 + 1086 28 120 29 93 + 1087 27 124 30 36 + 1088 28 124 30 94 + 1089 28 124 30 119 + 1090 27 94 30 36 + 1091 27 119 30 36 + 1092 28 119 30 94 + 1093 27 116 31 33 + 1094 28 116 31 95 + 1095 27 127 31 33 + 1096 28 127 31 116 + 1097 28 127 31 95 + 1098 27 95 31 33 + 1099 27 115 32 34 + 1100 28 115 32 96 + 1101 27 128 32 34 + 1102 28 128 32 115 + 1103 28 128 32 96 + 1104 27 96 32 34 + 1105 29 9 33 1 + 1106 29 31 33 1 + 1107 29 31 33 9 + 1108 29 31 33 17 + 1109 29 17 33 1 + 1110 29 17 33 9 + 1111 29 32 34 2 + 1112 29 32 34 18 + 1113 29 32 34 10 + 1114 29 18 34 2 + 1115 29 18 34 10 + 1116 29 10 34 2 + 1117 29 29 35 3 + 1118 29 29 35 13 + 1119 29 29 35 23 + 1120 29 13 35 3 + 1121 29 23 35 3 + 1122 29 23 35 13 + 1123 29 30 36 4 + 1124 29 30 36 14 + 1125 29 30 36 24 + 1126 29 14 36 4 + 1127 29 24 36 4 + 1128 29 24 36 14 + 1129 29 19 37 5 + 1130 29 19 37 15 + 1131 29 27 37 19 + 1132 29 27 37 5 + 1133 29 27 37 15 + 1134 29 15 37 5 + 1135 29 28 38 20 + 1136 29 28 38 6 + 1137 29 28 38 16 + 1138 29 20 38 6 + 1139 29 20 38 16 + 1140 29 16 38 6 + 1141 29 25 39 11 + 1142 29 25 39 21 + 1143 29 25 39 7 + 1144 29 11 39 7 + 1145 29 21 39 11 + 1146 29 21 39 7 + 1147 29 26 40 12 + 1148 29 26 40 22 + 1149 29 26 40 8 + 1150 29 12 40 8 + 1151 29 22 40 12 + 1152 29 22 40 8 + 1153 26 137 41 1 + 1154 26 138 42 2 + 1155 26 139 43 3 + 1156 26 140 44 4 + 1157 26 141 45 5 + 1158 26 142 46 6 + 1159 26 143 47 7 + 1160 26 144 48 8 + 1161 26 145 49 9 + 1162 26 146 50 10 + 1163 26 147 51 11 + 1164 26 148 52 12 + 1165 26 149 53 13 + 1166 26 150 54 14 + 1167 26 151 55 15 + 1168 26 152 56 16 + 1169 26 153 57 17 + 1170 26 154 58 18 + 1171 26 155 59 19 + 1172 26 156 60 20 + 1173 26 157 61 21 + 1174 26 158 62 22 + 1175 26 159 63 23 + 1176 26 160 64 24 + 1177 26 140 65 14 + 1178 26 139 66 13 + 1179 26 138 67 10 + 1180 26 137 68 9 + 1181 26 142 69 16 + 1182 26 141 70 15 + 1183 26 144 71 12 + 1184 26 143 72 11 + 1185 26 160 73 4 + 1186 26 159 74 3 + 1187 26 158 75 8 + 1188 26 157 76 7 + 1189 26 154 77 2 + 1190 26 153 78 1 + 1191 26 156 79 6 + 1192 26 155 80 5 + 1193 26 150 81 24 + 1194 26 149 82 23 + 1195 26 152 83 20 + 1196 26 151 84 19 + 1197 26 148 85 22 + 1198 26 147 86 21 + 1199 26 146 87 18 + 1200 26 145 88 17 + 1201 26 161 89 25 + 1202 26 162 90 26 + 1203 26 163 91 27 + 1204 26 164 92 28 + 1205 26 165 93 29 + 1206 26 166 94 30 + 1207 26 167 95 31 + 1208 26 168 96 32 + 1209 26 169 97 11 + 1210 26 170 98 12 + 1211 26 171 99 13 + 1212 26 172 100 14 + 1213 26 173 101 9 + 1214 26 174 102 10 + 1215 26 175 103 15 + 1216 26 176 104 16 + 1217 26 164 105 20 + 1218 26 163 106 19 + 1219 26 162 107 22 + 1220 26 161 108 21 + 1221 26 166 109 24 + 1222 26 165 110 23 + 1223 26 168 111 18 + 1224 26 167 112 17 + 1225 26 176 113 28 + 1226 26 175 114 27 + 1227 26 174 115 32 + 1228 26 173 116 31 + 1229 26 170 117 26 + 1230 26 169 118 25 + 1231 26 172 119 30 + 1232 26 171 120 29 + 1233 26 177 121 27 + 1234 26 178 122 28 + 1235 26 179 123 29 + 1236 26 180 124 30 + 1237 26 181 125 25 + 1238 26 182 126 26 + 1239 26 183 127 31 + 1240 26 184 128 32 + 1241 26 182 129 8 + 1242 26 181 130 7 + 1243 26 184 131 2 + 1244 26 183 132 1 + 1245 26 180 133 4 + 1246 26 179 134 3 + 1247 26 178 135 6 + 1248 26 177 136 5 + 1249 22 281 137 41 + 1250 22 281 137 68 + 1251 19 68 137 41 + 1252 19 67 138 42 + 1253 22 282 138 42 + 1254 22 282 138 67 + 1255 19 66 139 43 + 1256 22 283 139 66 + 1257 22 283 139 43 + 1258 19 65 140 44 + 1259 22 284 140 65 + 1260 22 284 140 44 + 1261 22 285 141 45 + 1262 22 285 141 70 + 1263 19 70 141 45 + 1264 19 69 142 46 + 1265 22 286 142 69 + 1266 22 286 142 46 + 1267 22 287 143 47 + 1268 22 287 143 72 + 1269 19 72 143 47 + 1270 22 288 144 71 + 1271 22 288 144 48 + 1272 19 71 144 48 + 1273 22 289 145 49 + 1274 22 289 145 88 + 1275 19 88 145 49 + 1276 19 87 146 50 + 1277 22 290 146 50 + 1278 22 290 146 87 + 1279 22 291 147 51 + 1280 22 291 147 86 + 1281 19 86 147 51 + 1282 22 292 148 52 + 1283 22 292 148 85 + 1284 19 85 148 52 + 1285 19 82 149 53 + 1286 22 293 149 82 + 1287 22 293 149 53 + 1288 19 81 150 54 + 1289 22 294 150 81 + 1290 22 294 150 54 + 1291 19 84 151 55 + 1292 22 295 151 84 + 1293 22 295 151 55 + 1294 19 83 152 56 + 1295 22 296 152 83 + 1296 22 296 152 56 + 1297 22 297 153 57 + 1298 22 297 153 78 + 1299 19 78 153 57 + 1300 19 77 154 58 + 1301 22 298 154 58 + 1302 22 298 154 77 + 1303 22 299 155 59 + 1304 22 299 155 80 + 1305 19 80 155 59 + 1306 22 300 156 60 + 1307 22 300 156 79 + 1308 19 79 156 60 + 1309 22 301 157 76 + 1310 22 301 157 61 + 1311 19 76 157 61 + 1312 19 75 158 62 + 1313 22 302 158 75 + 1314 22 302 158 62 + 1315 19 74 159 63 + 1316 22 303 159 74 + 1317 22 303 159 63 + 1318 19 73 160 64 + 1319 22 304 160 73 + 1320 22 304 160 64 + 1321 22 305 161 89 + 1322 22 305 161 108 + 1323 19 108 161 89 + 1324 22 306 162 107 + 1325 22 306 162 90 + 1326 19 107 162 90 + 1327 19 106 163 91 + 1328 22 307 163 106 + 1329 22 307 163 91 + 1330 19 105 164 92 + 1331 22 308 164 105 + 1332 22 308 164 92 + 1333 22 309 165 93 + 1334 22 309 165 110 + 1335 19 110 165 93 + 1336 19 109 166 94 + 1337 22 310 166 109 + 1338 22 310 166 94 + 1339 22 311 167 95 + 1340 22 311 167 112 + 1341 19 112 167 95 + 1342 19 111 168 96 + 1343 22 312 168 96 + 1344 22 312 168 111 + 1345 22 313 169 97 + 1346 22 313 169 118 + 1347 19 118 169 97 + 1348 22 314 170 117 + 1349 22 314 170 98 + 1350 19 117 170 98 + 1351 22 315 171 99 + 1352 22 315 171 120 + 1353 19 120 171 99 + 1354 22 316 172 100 + 1355 22 316 172 119 + 1356 19 119 172 100 + 1357 19 116 173 101 + 1358 22 317 173 101 + 1359 22 317 173 116 + 1360 19 115 174 102 + 1361 22 318 174 115 + 1362 22 318 174 102 + 1363 19 114 175 103 + 1364 22 319 175 114 + 1365 22 319 175 103 + 1366 19 113 176 104 + 1367 22 320 176 113 + 1368 22 320 176 104 + 1369 22 321 177 121 + 1370 22 321 177 136 + 1371 19 136 177 121 + 1372 22 322 178 135 + 1373 22 322 178 122 + 1374 19 135 178 122 + 1375 22 323 179 123 + 1376 22 323 179 134 + 1377 19 134 179 123 + 1378 22 324 180 124 + 1379 22 324 180 133 + 1380 19 133 180 124 + 1381 22 325 181 125 + 1382 22 325 181 130 + 1383 19 130 181 125 + 1384 19 129 182 126 + 1385 22 326 182 129 + 1386 22 326 182 126 + 1387 19 132 183 127 + 1388 22 327 183 132 + 1389 22 327 183 127 + 1390 19 131 184 128 + 1391 22 328 184 131 + 1392 22 328 184 128 + 1393 24 329 185 281 + 1394 21 329 185 188 + 1395 25 281 185 188 + 1396 25 282 186 187 + 1397 24 330 186 282 + 1398 21 330 186 187 + 1399 21 331 187 186 + 1400 24 331 187 283 + 1401 25 283 187 186 + 1402 25 284 188 185 + 1403 21 332 188 185 + 1404 24 332 188 284 + 1405 24 333 189 285 + 1406 21 333 189 192 + 1407 25 285 189 192 + 1408 25 286 190 191 + 1409 24 334 190 286 + 1410 21 334 190 191 + 1411 21 335 191 190 + 1412 24 335 191 287 + 1413 25 287 191 190 + 1414 25 288 192 189 + 1415 24 336 192 288 + 1416 21 336 192 189 + 1417 25 289 193 196 + 1418 24 337 193 289 + 1419 21 337 193 196 + 1420 25 290 194 195 + 1421 24 338 194 290 + 1422 21 338 194 195 + 1423 21 339 195 194 + 1424 24 339 195 291 + 1425 25 291 195 194 + 1426 21 340 196 193 + 1427 24 340 196 292 + 1428 25 292 196 193 + 1429 25 293 197 200 + 1430 24 341 197 293 + 1431 21 341 197 200 + 1432 21 342 198 199 + 1433 24 342 198 294 + 1434 25 294 198 199 + 1435 21 343 199 198 + 1436 24 343 199 295 + 1437 25 295 199 198 + 1438 21 344 200 197 + 1439 24 344 200 296 + 1440 25 296 200 197 + 1441 25 297 201 204 + 1442 24 345 201 297 + 1443 21 345 201 204 + 1444 21 346 202 203 + 1445 24 346 202 298 + 1446 25 298 202 203 + 1447 21 347 203 202 + 1448 24 347 203 299 + 1449 25 299 203 202 + 1450 25 300 204 201 + 1451 21 348 204 201 + 1452 24 348 204 300 + 1453 24 349 205 301 + 1454 21 349 205 208 + 1455 25 301 205 208 + 1456 21 350 206 207 + 1457 24 350 206 302 + 1458 25 302 206 207 + 1459 21 351 207 206 + 1460 24 351 207 303 + 1461 25 303 207 206 + 1462 25 304 208 205 + 1463 24 352 208 304 + 1464 21 352 208 205 + 1465 24 353 209 284 + 1466 21 353 209 212 + 1467 25 284 209 212 + 1468 21 354 210 211 + 1469 24 354 210 283 + 1470 25 283 210 211 + 1471 21 355 211 210 + 1472 24 355 211 282 + 1473 25 282 211 210 + 1474 25 281 212 209 + 1475 21 356 212 209 + 1476 24 356 212 281 + 1477 24 357 213 286 + 1478 21 357 213 216 + 1479 25 286 213 216 + 1480 25 285 214 215 + 1481 24 358 214 285 + 1482 21 358 214 215 + 1483 21 359 215 214 + 1484 24 359 215 288 + 1485 25 288 215 214 + 1486 25 287 216 213 + 1487 21 360 216 213 + 1488 24 360 216 287 + 1489 21 361 217 220 + 1490 24 361 217 304 + 1491 25 304 217 220 + 1492 21 362 218 219 + 1493 24 362 218 303 + 1494 25 303 218 219 + 1495 21 363 219 218 + 1496 24 363 219 302 + 1497 25 302 219 218 + 1498 21 364 220 217 + 1499 24 364 220 301 + 1500 25 301 220 217 + 1501 25 298 221 224 + 1502 24 365 221 298 + 1503 21 365 221 224 + 1504 25 297 222 223 + 1505 24 366 222 297 + 1506 21 366 222 223 + 1507 25 300 223 222 + 1508 24 367 223 300 + 1509 21 367 223 222 + 1510 25 299 224 221 + 1511 24 368 224 299 + 1512 21 368 224 221 + 1513 21 369 225 228 + 1514 24 369 225 294 + 1515 25 294 225 228 + 1516 21 370 226 227 + 1517 24 370 226 293 + 1518 25 293 226 227 + 1519 21 371 227 226 + 1520 24 371 227 296 + 1521 25 296 227 226 + 1522 21 372 228 225 + 1523 24 372 228 295 + 1524 25 295 228 225 + 1525 25 292 229 232 + 1526 24 373 229 292 + 1527 21 373 229 232 + 1528 25 291 230 231 + 1529 24 374 230 291 + 1530 21 374 230 231 + 1531 25 290 231 230 + 1532 24 375 231 290 + 1533 21 375 231 230 + 1534 25 289 232 229 + 1535 24 376 232 289 + 1536 21 376 232 229 + 1537 25 305 233 236 + 1538 24 377 233 305 + 1539 21 377 233 236 + 1540 25 306 234 235 + 1541 24 378 234 306 + 1542 21 378 234 235 + 1543 25 307 235 234 + 1544 21 379 235 234 + 1545 24 379 235 307 + 1546 21 380 236 233 + 1547 24 380 236 308 + 1548 25 308 236 233 + 1549 24 381 237 309 + 1550 21 381 237 240 + 1551 25 309 237 240 + 1552 25 310 238 239 + 1553 24 382 238 310 + 1554 21 382 238 239 + 1555 21 383 239 238 + 1556 24 383 239 311 + 1557 25 311 239 238 + 1558 21 384 240 237 + 1559 24 384 240 312 + 1560 25 312 240 237 + 1561 25 313 241 244 + 1562 24 385 241 313 + 1563 21 385 241 244 + 1564 25 314 242 243 + 1565 24 386 242 314 + 1566 21 386 242 243 + 1567 25 315 243 242 + 1568 21 387 243 242 + 1569 24 387 243 315 + 1570 25 316 244 241 + 1571 21 388 244 241 + 1572 24 388 244 316 + 1573 25 317 245 248 + 1574 24 389 245 317 + 1575 21 389 245 248 + 1576 25 318 246 247 + 1577 24 390 246 318 + 1578 21 390 246 247 + 1579 25 319 247 246 + 1580 21 391 247 246 + 1581 24 391 247 319 + 1582 25 320 248 245 + 1583 24 392 248 320 + 1584 21 392 248 245 + 1585 24 393 249 308 + 1586 21 393 249 252 + 1587 25 308 249 252 + 1588 21 394 250 251 + 1589 24 394 250 307 + 1590 25 307 250 251 + 1591 21 395 251 250 + 1592 24 395 251 306 + 1593 25 306 251 250 + 1594 25 305 252 249 + 1595 21 396 252 249 + 1596 24 396 252 305 + 1597 24 397 253 310 + 1598 21 397 253 256 + 1599 25 310 253 256 + 1600 25 309 254 255 + 1601 24 398 254 309 + 1602 21 398 254 255 + 1603 21 399 255 254 + 1604 24 399 255 312 + 1605 25 312 255 254 + 1606 25 311 256 253 + 1607 21 400 256 253 + 1608 24 400 256 311 + 1609 21 401 257 260 + 1610 24 401 257 320 + 1611 25 320 257 260 + 1612 21 402 258 259 + 1613 24 402 258 319 + 1614 25 319 258 259 + 1615 21 403 259 258 + 1616 24 403 259 318 + 1617 25 318 259 258 + 1618 21 404 260 257 + 1619 24 404 260 317 + 1620 25 317 260 257 + 1621 25 314 261 264 + 1622 24 405 261 314 + 1623 21 405 261 264 + 1624 25 313 262 263 + 1625 24 406 262 313 + 1626 21 406 262 263 + 1627 25 316 263 262 + 1628 24 407 263 316 + 1629 21 407 263 262 + 1630 25 315 264 261 + 1631 24 408 264 315 + 1632 21 408 264 261 + 1633 25 321 265 268 + 1634 24 409 265 321 + 1635 21 409 265 268 + 1636 25 322 266 267 + 1637 24 410 266 322 + 1638 21 410 266 267 + 1639 25 323 267 266 + 1640 21 411 267 266 + 1641 24 411 267 323 + 1642 25 324 268 265 + 1643 21 412 268 265 + 1644 24 412 268 324 + 1645 24 413 269 325 + 1646 21 413 269 272 + 1647 25 325 269 272 + 1648 25 326 270 271 + 1649 24 414 270 326 + 1650 21 414 270 271 + 1651 25 327 271 270 + 1652 21 415 271 270 + 1653 24 415 271 327 + 1654 21 416 272 269 + 1655 24 416 272 328 + 1656 25 328 272 269 + 1657 21 417 273 276 + 1658 24 417 273 326 + 1659 25 326 273 276 + 1660 21 418 274 275 + 1661 24 418 274 325 + 1662 25 325 274 275 + 1663 21 419 275 274 + 1664 24 419 275 328 + 1665 25 328 275 274 + 1666 21 420 276 273 + 1667 24 420 276 327 + 1668 25 327 276 273 + 1669 25 324 277 280 + 1670 24 421 277 324 + 1671 21 421 277 280 + 1672 25 323 278 279 + 1673 24 422 278 323 + 1674 21 422 278 279 + 1675 25 322 279 278 + 1676 24 423 279 322 + 1677 21 423 279 278 + 1678 25 321 280 277 + 1679 24 424 280 321 + 1680 21 424 280 277 + 1681 23 185 281 137 + 1682 23 212 281 137 + 1683 20 212 281 185 + 1684 23 211 282 138 + 1685 20 211 282 186 + 1686 23 186 282 138 + 1687 23 210 283 139 + 1688 20 210 283 187 + 1689 23 187 283 139 + 1690 23 209 284 140 + 1691 20 209 284 188 + 1692 23 188 284 140 + 1693 23 189 285 141 + 1694 20 214 285 189 + 1695 23 214 285 141 + 1696 23 213 286 142 + 1697 20 213 286 190 + 1698 23 190 286 142 + 1699 23 191 287 143 + 1700 20 216 287 191 + 1701 23 216 287 143 + 1702 23 192 288 144 + 1703 20 215 288 192 + 1704 23 215 288 144 + 1705 23 193 289 145 + 1706 23 232 289 145 + 1707 20 232 289 193 + 1708 23 231 290 146 + 1709 20 231 290 194 + 1710 23 194 290 146 + 1711 23 195 291 147 + 1712 23 230 291 147 + 1713 20 230 291 195 + 1714 23 229 292 148 + 1715 20 229 292 196 + 1716 23 196 292 148 + 1717 23 197 293 149 + 1718 20 226 293 197 + 1719 23 226 293 149 + 1720 23 225 294 150 + 1721 20 225 294 198 + 1722 23 198 294 150 + 1723 20 228 295 199 + 1724 23 228 295 151 + 1725 23 199 295 151 + 1726 20 227 296 200 + 1727 23 227 296 152 + 1728 23 200 296 152 + 1729 23 201 297 153 + 1730 23 222 297 153 + 1731 20 222 297 201 + 1732 23 221 298 154 + 1733 20 221 298 202 + 1734 23 202 298 154 + 1735 23 203 299 155 + 1736 23 224 299 155 + 1737 20 224 299 203 + 1738 23 223 300 156 + 1739 20 223 300 204 + 1740 23 204 300 156 + 1741 23 205 301 157 + 1742 20 220 301 205 + 1743 23 220 301 157 + 1744 23 219 302 158 + 1745 20 219 302 206 + 1746 23 206 302 158 + 1747 20 218 303 207 + 1748 23 218 303 159 + 1749 23 207 303 159 + 1750 20 217 304 208 + 1751 23 217 304 160 + 1752 23 208 304 160 + 1753 23 233 305 161 + 1754 23 252 305 161 + 1755 20 252 305 233 + 1756 23 251 306 162 + 1757 20 251 306 234 + 1758 23 234 306 162 + 1759 23 250 307 163 + 1760 20 250 307 235 + 1761 23 235 307 163 + 1762 23 249 308 164 + 1763 20 249 308 236 + 1764 23 236 308 164 + 1765 23 237 309 165 + 1766 20 254 309 237 + 1767 23 254 309 165 + 1768 23 253 310 166 + 1769 20 253 310 238 + 1770 23 238 310 166 + 1771 23 239 311 167 + 1772 20 256 311 239 + 1773 23 256 311 167 + 1774 23 240 312 168 + 1775 20 255 312 240 + 1776 23 255 312 168 + 1777 23 241 313 169 + 1778 20 262 313 241 + 1779 23 262 313 169 + 1780 23 261 314 170 + 1781 20 261 314 242 + 1782 23 242 314 170 + 1783 23 243 315 171 + 1784 20 264 315 243 + 1785 23 264 315 171 + 1786 23 263 316 172 + 1787 20 263 316 244 + 1788 23 244 316 172 + 1789 23 245 317 173 + 1790 20 260 317 245 + 1791 23 260 317 173 + 1792 20 259 318 246 + 1793 23 259 318 174 + 1794 23 246 318 174 + 1795 20 258 319 247 + 1796 23 258 319 175 + 1797 23 247 319 175 + 1798 23 257 320 176 + 1799 20 257 320 248 + 1800 23 248 320 176 + 1801 23 265 321 177 + 1802 20 280 321 265 + 1803 23 280 321 177 + 1804 23 279 322 178 + 1805 20 279 322 266 + 1806 23 266 322 178 + 1807 23 267 323 179 + 1808 20 278 323 267 + 1809 23 278 323 179 + 1810 23 268 324 180 + 1811 20 277 324 268 + 1812 23 277 324 180 + 1813 23 269 325 181 + 1814 20 274 325 269 + 1815 23 274 325 181 + 1816 20 273 326 270 + 1817 23 273 326 182 + 1818 23 270 326 182 + 1819 20 276 327 271 + 1820 23 276 327 183 + 1821 23 271 327 183 + 1822 23 275 328 184 + 1823 20 275 328 272 + 1824 23 272 328 184 + +Dihedrals + + 1 4 292 229 232 289 + 2 5 292 229 232 376 + 3 5 373 229 232 289 + 4 7 373 229 232 376 + 5 10 289 145 49 9 + 6 9 88 145 49 9 + 7 9 49 145 88 17 + 8 10 289 145 88 17 + 9 3 193 289 145 49 + 10 3 193 289 145 88 + 11 3 232 289 145 49 + 12 3 232 289 145 88 + 13 2 145 289 193 337 + 14 8 145 289 193 196 + 15 6 232 289 193 337 + 16 1 232 289 193 196 + 17 8 145 289 232 229 + 18 2 145 289 232 376 + 19 1 193 289 232 229 + 20 6 193 289 232 376 + 21 3 132 183 327 276 + 22 3 132 183 327 271 + 23 3 127 183 327 276 + 24 3 127 183 327 271 + 25 4 326 270 271 327 + 26 5 326 270 271 415 + 27 5 414 270 271 327 + 28 7 414 270 271 415 + 29 7 417 273 276 420 + 30 5 417 273 276 327 + 31 5 326 273 276 420 + 32 4 326 273 276 327 + 33 1 273 326 270 271 + 34 6 273 326 270 414 + 35 8 182 326 270 271 + 36 2 182 326 270 414 + 37 6 417 273 326 270 + 38 2 417 273 326 182 + 39 1 276 273 326 270 + 40 8 276 273 326 182 + 41 1 270 271 327 276 + 42 8 270 271 327 183 + 43 6 415 271 327 276 + 44 2 415 271 327 183 + 45 1 273 276 327 271 + 46 8 273 276 327 183 + 47 6 420 276 327 271 + 48 2 420 276 327 183 + 49 3 273 326 182 129 + 50 3 273 326 182 126 + 51 3 270 326 182 129 + 52 3 270 326 182 126 + 53 11 45 5 37 19 + 54 11 45 5 37 27 + 55 11 45 5 37 15 + 56 11 80 5 37 19 + 57 11 80 5 37 27 + 58 11 80 5 37 15 + 59 11 136 5 37 19 + 60 11 136 5 37 27 + 61 11 136 5 37 15 + 62 11 19 37 15 55 + 63 11 19 37 15 70 + 64 11 19 37 15 103 + 65 11 5 37 15 55 + 66 11 5 37 15 70 + 67 11 5 37 15 103 + 68 11 27 37 15 55 + 69 11 27 37 15 70 + 70 11 27 37 15 103 + 71 11 106 19 37 5 + 72 11 106 19 37 27 + 73 11 106 19 37 15 + 74 11 59 19 37 5 + 75 11 59 19 37 27 + 76 11 59 19 37 15 + 77 11 84 19 37 5 + 78 11 84 19 37 27 + 79 11 84 19 37 15 + 80 11 121 27 37 19 + 81 11 121 27 37 5 + 82 11 121 27 37 15 + 83 11 114 27 37 19 + 84 11 114 27 37 5 + 85 11 114 27 37 15 + 86 11 91 27 37 19 + 87 11 91 27 37 5 + 88 11 91 27 37 15 + 89 9 106 163 91 27 + 90 10 307 163 91 27 + 91 9 19 106 163 91 + 92 10 19 106 163 307 + 93 9 15 103 175 114 + 94 10 15 103 175 319 + 95 10 27 114 175 319 + 96 9 27 114 175 103 + 97 10 321 177 121 27 + 98 9 136 177 121 27 + 99 9 121 177 136 5 + 100 10 321 177 136 5 + 101 5 286 190 191 335 + 102 4 286 190 191 287 + 103 7 334 190 191 335 + 104 5 334 190 191 287 + 105 5 357 213 216 287 + 106 7 357 213 216 360 + 107 4 286 213 216 287 + 108 5 286 213 216 360 + 109 10 7 47 143 287 + 110 9 7 47 143 72 + 111 10 287 143 72 11 + 112 9 47 143 72 11 + 113 3 47 143 287 191 + 114 3 47 143 287 216 + 115 3 72 143 287 191 + 116 3 72 143 287 216 + 117 2 335 191 287 143 + 118 6 335 191 287 216 + 119 8 190 191 287 143 + 120 1 190 191 287 216 + 121 1 191 287 216 213 + 122 6 191 287 216 360 + 123 8 143 287 216 213 + 124 2 143 287 216 360 + 125 9 87 146 50 10 + 126 10 290 146 50 10 + 127 9 50 146 87 18 + 128 10 290 146 87 18 + 129 3 231 290 146 50 + 130 3 231 290 146 87 + 131 3 194 290 146 50 + 132 3 194 290 146 87 + 133 8 146 290 194 195 + 134 2 146 290 194 338 + 135 1 231 290 194 195 + 136 6 231 290 194 338 + 137 8 146 290 231 230 + 138 2 146 290 231 375 + 139 1 194 290 231 230 + 140 6 194 290 231 375 + 141 4 291 230 231 290 + 142 5 291 230 231 375 + 143 5 374 230 231 290 + 144 7 374 230 231 375 + 145 10 297 153 57 17 + 146 9 78 153 57 17 + 147 9 57 153 78 1 + 148 10 297 153 78 1 + 149 3 201 297 153 57 + 150 3 201 297 153 78 + 151 3 222 297 153 57 + 152 3 222 297 153 78 + 153 2 153 297 201 345 + 154 8 153 297 201 204 + 155 6 222 297 201 345 + 156 1 222 297 201 204 + 157 2 153 297 222 366 + 158 8 153 297 222 223 + 159 6 201 297 222 366 + 160 1 201 297 222 223 + 161 3 268 324 180 124 + 162 3 268 324 180 133 + 163 3 277 324 180 124 + 164 3 277 324 180 133 + 165 4 321 265 268 324 + 166 5 321 265 268 412 + 167 5 409 265 268 324 + 168 7 409 265 268 412 + 169 4 324 277 280 321 + 170 5 324 277 280 424 + 171 5 421 277 280 321 + 172 7 421 277 280 424 + 173 2 177 321 265 409 + 174 8 177 321 265 268 + 175 6 280 321 265 409 + 176 1 280 321 265 268 + 177 1 265 321 280 277 + 178 6 265 321 280 424 + 179 8 177 321 280 277 + 180 2 177 321 280 424 + 181 8 265 268 324 180 + 182 1 265 268 324 277 + 183 2 412 268 324 180 + 184 6 412 268 324 277 + 185 6 268 324 277 421 + 186 1 268 324 277 280 + 187 2 180 324 277 421 + 188 8 180 324 277 280 + 189 3 265 321 177 121 + 190 3 265 321 177 136 + 191 3 280 321 177 121 + 192 3 280 321 177 136 + 193 7 354 210 211 355 + 194 5 354 210 211 282 + 195 5 283 210 211 355 + 196 4 283 210 211 282 + 197 9 67 138 42 2 + 198 10 282 138 42 2 + 199 9 42 138 67 10 + 200 10 282 138 67 10 + 201 3 211 282 138 42 + 202 3 211 282 138 67 + 203 3 186 282 138 42 + 204 3 186 282 138 67 + 205 8 138 282 186 187 + 206 2 138 282 186 330 + 207 1 211 282 186 187 + 208 6 211 282 186 330 + 209 8 138 282 211 210 + 210 2 138 282 211 355 + 211 1 186 282 211 210 + 212 6 186 282 211 355 + 213 10 5 45 141 285 + 214 9 5 45 141 70 + 215 10 285 141 70 15 + 216 9 45 141 70 15 + 217 3 45 141 285 189 + 218 3 45 141 285 214 + 219 3 70 141 285 189 + 220 3 70 141 285 214 + 221 2 333 189 285 141 + 222 6 333 189 285 214 + 223 8 192 189 285 141 + 224 1 192 189 285 214 + 225 6 189 285 214 358 + 226 1 189 285 214 215 + 227 2 141 285 214 358 + 228 8 141 285 214 215 + 229 3 125 181 325 269 + 230 3 125 181 325 274 + 231 3 130 181 325 269 + 232 3 130 181 325 274 + 233 7 413 269 272 416 + 234 5 413 269 272 328 + 235 5 325 269 272 416 + 236 4 325 269 272 328 + 237 7 418 274 275 419 + 238 5 418 274 275 328 + 239 5 325 274 275 419 + 240 4 325 274 275 328 + 241 2 413 269 325 181 + 242 6 413 269 325 274 + 243 8 272 269 325 181 + 244 1 272 269 325 274 + 245 6 418 274 325 269 + 246 2 418 274 325 181 + 247 1 275 274 325 269 + 248 8 275 274 325 181 + 249 6 416 272 328 275 + 250 2 416 272 328 184 + 251 1 269 272 328 275 + 252 8 269 272 328 184 + 253 8 274 275 328 184 + 254 1 274 275 328 272 + 255 2 419 275 328 184 + 256 6 419 275 328 272 + 257 3 131 184 328 275 + 258 3 131 184 328 272 + 259 3 128 184 328 275 + 260 3 128 184 328 272 + 261 3 114 175 319 258 + 262 3 114 175 319 247 + 263 3 103 175 319 258 + 264 3 103 175 319 247 + 265 4 318 246 247 319 + 266 5 318 246 247 391 + 267 5 390 246 247 319 + 268 7 390 246 247 391 + 269 7 402 258 259 403 + 270 5 402 258 259 318 + 271 5 319 258 259 403 + 272 4 319 258 259 318 + 273 1 259 318 246 247 + 274 6 259 318 246 390 + 275 8 174 318 246 247 + 276 2 174 318 246 390 + 277 1 258 259 318 246 + 278 8 258 259 318 174 + 279 6 403 259 318 246 + 280 2 403 259 318 174 + 281 1 246 247 319 258 + 282 8 246 247 319 175 + 283 6 391 247 319 258 + 284 2 391 247 319 175 + 285 6 402 258 319 247 + 286 2 402 258 319 175 + 287 1 259 258 319 247 + 288 8 259 258 319 175 + 289 3 259 318 174 115 + 290 3 259 318 174 102 + 291 3 246 318 174 115 + 292 3 246 318 174 102 + 293 3 95 167 311 239 + 294 3 95 167 311 256 + 295 3 112 167 311 239 + 296 3 112 167 311 256 + 297 3 253 310 166 109 + 298 3 253 310 166 94 + 299 3 238 310 166 109 + 300 3 238 310 166 94 + 301 5 310 238 239 383 + 302 4 310 238 239 311 + 303 7 382 238 239 383 + 304 5 382 238 239 311 + 305 5 397 253 256 311 + 306 7 397 253 256 400 + 307 4 310 253 256 311 + 308 5 310 253 256 400 + 309 1 253 310 238 239 + 310 6 253 310 238 382 + 311 8 166 310 238 239 + 312 2 166 310 238 382 + 313 2 397 253 310 166 + 314 6 397 253 310 238 + 315 8 256 253 310 166 + 316 1 256 253 310 238 + 317 2 383 239 311 167 + 318 6 383 239 311 256 + 319 8 238 239 311 167 + 320 1 238 239 311 256 + 321 1 239 311 256 253 + 322 6 239 311 256 400 + 323 8 167 311 256 253 + 324 2 167 311 256 400 + 325 11 73 4 36 30 + 326 11 73 4 36 14 + 327 11 73 4 36 24 + 328 11 44 4 36 30 + 329 11 44 4 36 14 + 330 11 44 4 36 24 + 331 11 133 4 36 30 + 332 11 133 4 36 14 + 333 11 133 4 36 24 + 334 11 4 36 14 100 + 335 11 4 36 14 65 + 336 11 4 36 14 54 + 337 11 30 36 14 100 + 338 11 30 36 14 65 + 339 11 30 36 14 54 + 340 11 24 36 14 100 + 341 11 24 36 14 65 + 342 11 24 36 14 54 + 343 11 4 36 24 81 + 344 11 4 36 24 109 + 345 11 4 36 24 64 + 346 11 30 36 24 81 + 347 11 30 36 24 109 + 348 11 30 36 24 64 + 349 11 14 36 24 81 + 350 11 14 36 24 109 + 351 11 14 36 24 64 + 352 11 4 36 30 124 + 353 11 4 36 30 94 + 354 11 4 36 30 119 + 355 11 14 36 30 124 + 356 11 14 36 30 94 + 357 11 14 36 30 119 + 358 11 24 36 30 124 + 359 11 24 36 30 94 + 360 11 24 36 30 119 + 361 9 109 166 94 30 + 362 10 310 166 94 30 + 363 10 24 109 166 310 + 364 9 24 109 166 94 + 365 10 14 100 172 316 + 366 9 14 100 172 119 + 367 10 316 172 119 30 + 368 9 100 172 119 30 + 369 10 30 124 180 324 + 370 9 30 124 180 133 + 371 9 124 180 133 4 + 372 10 324 180 133 4 + 373 9 15 55 151 84 + 374 10 15 55 151 295 + 375 10 19 84 151 295 + 376 9 19 84 151 55 + 377 3 84 151 295 228 + 378 3 84 151 295 199 + 379 3 55 151 295 228 + 380 3 55 151 295 199 + 381 6 343 199 295 228 + 382 2 343 199 295 151 + 383 1 198 199 295 228 + 384 8 198 199 295 151 + 385 1 225 228 295 199 + 386 8 225 228 295 151 + 387 6 372 228 295 199 + 388 2 372 228 295 151 + 389 7 342 198 199 343 + 390 5 342 198 199 295 + 391 5 294 198 199 343 + 392 4 294 198 199 295 + 393 7 369 225 228 372 + 394 5 369 225 228 295 + 395 5 294 225 228 372 + 396 4 294 225 228 295 + 397 5 290 194 195 339 + 398 4 290 194 195 291 + 399 7 338 194 195 339 + 400 5 338 194 195 291 + 401 10 291 147 51 11 + 402 9 86 147 51 11 + 403 9 51 147 86 21 + 404 10 291 147 86 21 + 405 3 195 291 147 51 + 406 3 195 291 147 86 + 407 3 230 291 147 51 + 408 3 230 291 147 86 + 409 8 147 291 195 194 + 410 2 147 291 195 339 + 411 1 230 291 195 194 + 412 6 230 291 195 339 + 413 2 147 291 230 374 + 414 8 147 291 230 231 + 415 6 195 291 230 374 + 416 1 195 291 230 231 + 417 11 130 7 39 25 + 418 11 130 7 39 11 + 419 11 130 7 39 21 + 420 11 76 7 39 25 + 421 11 76 7 39 11 + 422 11 76 7 39 21 + 423 11 47 7 39 25 + 424 11 47 7 39 11 + 425 11 47 7 39 21 + 426 11 97 11 39 25 + 427 11 97 11 39 21 + 428 11 97 11 39 7 + 429 11 51 11 39 25 + 430 11 51 11 39 21 + 431 11 51 11 39 7 + 432 11 72 11 39 25 + 433 11 72 11 39 21 + 434 11 72 11 39 7 + 435 11 108 21 39 25 + 436 11 108 21 39 11 + 437 11 108 21 39 7 + 438 11 61 21 39 25 + 439 11 61 21 39 11 + 440 11 61 21 39 7 + 441 11 86 21 39 25 + 442 11 86 21 39 11 + 443 11 86 21 39 7 + 444 11 89 25 39 11 + 445 11 89 25 39 21 + 446 11 89 25 39 7 + 447 11 125 25 39 11 + 448 11 125 25 39 21 + 449 11 125 25 39 7 + 450 11 118 25 39 11 + 451 11 118 25 39 21 + 452 11 118 25 39 7 + 453 10 305 161 89 25 + 454 9 108 161 89 25 + 455 9 89 161 108 21 + 456 10 305 161 108 21 + 457 10 313 169 97 11 + 458 9 118 169 97 11 + 459 9 97 169 118 25 + 460 10 313 169 118 25 + 461 10 25 125 181 325 + 462 9 25 125 181 130 + 463 9 7 130 181 125 + 464 10 7 130 181 325 + 465 7 362 218 219 363 + 466 5 362 218 219 302 + 467 5 303 218 219 363 + 468 4 303 218 219 302 + 469 9 75 158 62 22 + 470 10 302 158 62 22 + 471 9 8 75 158 62 + 472 10 8 75 158 302 + 473 3 219 302 158 75 + 474 3 219 302 158 62 + 475 3 206 302 158 75 + 476 3 206 302 158 62 + 477 6 219 302 206 350 + 478 1 219 302 206 207 + 479 2 158 302 206 350 + 480 8 158 302 206 207 + 481 8 218 219 302 158 + 482 1 218 219 302 206 + 483 2 363 219 302 158 + 484 6 363 219 302 206 + 485 3 263 316 172 100 + 486 3 263 316 172 119 + 487 3 244 316 172 100 + 488 3 244 316 172 119 + 489 4 313 241 244 316 + 490 5 313 241 244 388 + 491 5 385 241 244 316 + 492 7 385 241 244 388 + 493 4 313 262 263 316 + 494 5 313 262 263 407 + 495 5 406 262 263 316 + 496 7 406 262 263 407 + 497 2 169 313 241 385 + 498 8 169 313 241 244 + 499 6 262 313 241 385 + 500 1 262 313 241 244 + 501 6 241 313 262 406 + 502 1 241 313 262 263 + 503 2 169 313 262 406 + 504 8 169 313 262 263 + 505 8 172 316 244 241 + 506 2 172 316 244 388 + 507 1 263 316 244 241 + 508 6 263 316 244 388 + 509 8 172 316 263 262 + 510 2 172 316 263 407 + 511 1 244 316 263 262 + 512 6 244 316 263 407 + 513 3 241 313 169 97 + 514 3 241 313 169 118 + 515 3 262 313 169 97 + 516 3 262 313 169 118 + 517 9 23 63 159 74 + 518 10 23 63 159 303 + 519 10 3 74 159 303 + 520 9 3 74 159 63 + 521 3 74 159 303 218 + 522 3 74 159 303 207 + 523 3 63 159 303 218 + 524 3 63 159 303 207 + 525 6 351 207 303 218 + 526 2 351 207 303 159 + 527 1 206 207 303 218 + 528 8 206 207 303 159 + 529 6 362 218 303 207 + 530 2 362 218 303 159 + 531 1 219 218 303 207 + 532 8 219 218 303 159 + 533 7 350 206 207 351 + 534 5 350 206 207 303 + 535 5 302 206 207 351 + 536 4 302 206 207 303 + 537 10 20 60 156 300 + 538 9 20 60 156 79 + 539 10 300 156 79 6 + 540 9 60 156 79 6 + 541 3 223 300 156 60 + 542 3 223 300 156 79 + 543 3 204 300 156 60 + 544 3 204 300 156 79 + 545 8 156 300 204 201 + 546 2 156 300 204 348 + 547 1 223 300 204 201 + 548 6 223 300 204 348 + 549 8 156 300 223 222 + 550 2 156 300 223 367 + 551 1 204 300 223 222 + 552 6 204 300 223 367 + 553 4 297 201 204 300 + 554 5 297 201 204 348 + 555 5 345 201 204 300 + 556 7 345 201 204 348 + 557 4 297 222 223 300 + 558 5 297 222 223 367 + 559 5 366 222 223 300 + 560 7 366 222 223 367 + 561 3 101 173 317 245 + 562 3 101 173 317 260 + 563 3 116 173 317 245 + 564 3 116 173 317 260 + 565 4 317 245 248 320 + 566 5 317 245 248 392 + 567 5 389 245 248 320 + 568 7 389 245 248 392 + 569 7 401 257 260 404 + 570 5 401 257 260 317 + 571 5 320 257 260 404 + 572 4 320 257 260 317 + 573 6 389 245 317 260 + 574 2 389 245 317 173 + 575 1 248 245 317 260 + 576 8 248 245 317 173 + 577 1 257 260 317 245 + 578 8 257 260 317 173 + 579 6 404 260 317 245 + 580 2 404 260 317 173 + 581 1 245 248 320 257 + 582 8 245 248 320 176 + 583 6 392 248 320 257 + 584 2 392 248 320 176 + 585 2 401 257 320 176 + 586 6 401 257 320 248 + 587 8 260 257 320 176 + 588 1 260 257 320 248 + 589 3 113 176 320 257 + 590 3 113 176 320 248 + 591 3 104 176 320 257 + 592 3 104 176 320 248 + 593 10 21 61 157 301 + 594 9 21 61 157 76 + 595 10 7 76 157 301 + 596 9 7 76 157 61 + 597 3 76 157 301 205 + 598 3 76 157 301 220 + 599 3 61 157 301 205 + 600 3 61 157 301 220 + 601 6 349 205 301 220 + 602 2 349 205 301 157 + 603 1 208 205 301 220 + 604 8 208 205 301 157 + 605 1 217 220 301 205 + 606 8 217 220 301 157 + 607 6 364 220 301 205 + 608 2 364 220 301 157 + 609 7 361 217 220 364 + 610 5 361 217 220 301 + 611 5 304 217 220 364 + 612 4 304 217 220 301 + 613 3 93 165 309 237 + 614 3 93 165 309 254 + 615 3 110 165 309 237 + 616 3 110 165 309 254 + 617 3 96 168 312 240 + 618 3 96 168 312 255 + 619 3 111 168 312 240 + 620 3 111 168 312 255 + 621 7 381 237 240 384 + 622 5 381 237 240 312 + 623 5 309 237 240 384 + 624 4 309 237 240 312 + 625 5 309 254 255 399 + 626 4 309 254 255 312 + 627 7 398 254 255 399 + 628 5 398 254 255 312 + 629 2 381 237 309 165 + 630 6 381 237 309 254 + 631 8 240 237 309 165 + 632 1 240 237 309 254 + 633 6 237 309 254 398 + 634 1 237 309 254 255 + 635 2 165 309 254 398 + 636 8 165 309 254 255 + 637 6 384 240 312 255 + 638 2 384 240 312 168 + 639 1 237 240 312 255 + 640 8 237 240 312 168 + 641 1 254 255 312 240 + 642 8 254 255 312 168 + 643 6 399 255 312 240 + 644 2 399 255 312 168 + 645 7 346 202 203 347 + 646 5 346 202 203 299 + 647 5 298 202 203 347 + 648 4 298 202 203 299 + 649 4 298 221 224 299 + 650 5 298 221 224 368 + 651 5 365 221 224 299 + 652 7 365 221 224 368 + 653 10 299 155 59 19 + 654 9 80 155 59 19 + 655 9 59 155 80 5 + 656 10 299 155 80 5 + 657 3 203 299 155 59 + 658 3 203 299 155 80 + 659 3 224 299 155 59 + 660 3 224 299 155 80 + 661 8 155 299 203 202 + 662 2 155 299 203 347 + 663 1 224 299 203 202 + 664 6 224 299 203 347 + 665 8 155 299 224 221 + 666 2 155 299 224 368 + 667 1 203 299 224 221 + 668 6 203 299 224 368 + 669 5 293 197 200 344 + 670 4 293 197 200 296 + 671 7 341 197 200 344 + 672 5 341 197 200 296 + 673 7 370 226 227 371 + 674 5 370 226 227 296 + 675 5 293 226 227 371 + 676 4 293 226 227 296 + 677 9 16 56 152 83 + 678 10 16 56 152 296 + 679 10 20 83 152 296 + 680 9 20 83 152 56 + 681 3 83 152 296 227 + 682 3 83 152 296 200 + 683 3 56 152 296 227 + 684 3 56 152 296 200 + 685 6 344 200 296 227 + 686 2 344 200 296 152 + 687 1 197 200 296 227 + 688 8 197 200 296 152 + 689 1 226 227 296 200 + 690 8 226 227 296 152 + 691 6 371 227 296 200 + 692 2 371 227 296 152 + 693 3 251 306 162 107 + 694 3 251 306 162 90 + 695 3 234 306 162 107 + 696 3 234 306 162 90 + 697 3 250 307 163 106 + 698 3 250 307 163 91 + 699 3 235 307 163 106 + 700 3 235 307 163 91 + 701 4 306 234 235 307 + 702 5 306 234 235 379 + 703 5 378 234 235 307 + 704 7 378 234 235 379 + 705 7 394 250 251 395 + 706 5 394 250 251 306 + 707 5 307 250 251 395 + 708 4 307 250 251 306 + 709 8 162 306 234 235 + 710 2 162 306 234 378 + 711 1 251 306 234 235 + 712 6 251 306 234 378 + 713 8 162 306 251 250 + 714 2 162 306 251 395 + 715 1 234 306 251 250 + 716 6 234 306 251 395 + 717 1 250 307 235 234 + 718 6 250 307 235 379 + 719 8 163 307 235 234 + 720 2 163 307 235 379 + 721 2 394 250 307 163 + 722 6 394 250 307 235 + 723 8 251 250 307 163 + 724 1 251 250 307 235 + 725 5 329 185 188 284 + 726 7 329 185 188 332 + 727 4 281 185 188 284 + 728 5 281 185 188 332 + 729 9 4 44 140 65 + 730 10 4 44 140 284 + 731 10 14 65 140 284 + 732 9 14 65 140 44 + 733 3 209 284 140 65 + 734 3 209 284 140 44 + 735 3 188 284 140 65 + 736 3 188 284 140 44 + 737 1 209 284 188 185 + 738 6 209 284 188 332 + 739 8 140 284 188 185 + 740 2 140 284 188 332 + 741 2 353 209 284 140 + 742 6 353 209 284 188 + 743 8 212 209 284 140 + 744 1 212 209 284 188 + 745 3 279 322 178 135 + 746 3 279 322 178 122 + 747 3 266 322 178 135 + 748 3 266 322 178 122 + 749 4 322 266 267 323 + 750 5 322 266 267 411 + 751 5 410 266 267 323 + 752 7 410 266 267 411 + 753 4 323 278 279 322 + 754 5 323 278 279 423 + 755 5 422 278 279 322 + 756 7 422 278 279 423 + 757 8 178 322 266 267 + 758 2 178 322 266 410 + 759 1 279 322 266 267 + 760 6 279 322 266 410 + 761 8 178 322 279 278 + 762 2 178 322 279 423 + 763 1 266 322 279 278 + 764 6 266 322 279 423 + 765 1 278 323 267 266 + 766 6 278 323 267 411 + 767 8 179 323 267 266 + 768 2 179 323 267 411 + 769 6 267 323 278 422 + 770 1 267 323 278 279 + 771 2 179 323 278 422 + 772 8 179 323 278 279 + 773 3 267 323 179 123 + 774 3 267 323 179 134 + 775 3 278 323 179 123 + 776 3 278 323 179 134 + 777 11 9 33 1 41 + 778 11 9 33 1 132 + 779 11 9 33 1 78 + 780 11 31 33 1 41 + 781 11 31 33 1 132 + 782 11 31 33 1 78 + 783 11 17 33 1 41 + 784 11 17 33 1 132 + 785 11 17 33 1 78 + 786 11 1 33 9 49 + 787 11 1 33 9 68 + 788 11 1 33 9 101 + 789 11 31 33 9 49 + 790 11 31 33 9 68 + 791 11 31 33 9 101 + 792 11 17 33 9 49 + 793 11 17 33 9 68 + 794 11 17 33 9 101 + 795 11 1 33 17 57 + 796 11 1 33 17 112 + 797 11 1 33 17 88 + 798 11 9 33 17 57 + 799 11 9 33 17 112 + 800 11 9 33 17 88 + 801 11 31 33 17 57 + 802 11 31 33 17 112 + 803 11 31 33 17 88 + 804 11 1 33 31 116 + 805 11 1 33 31 127 + 806 11 1 33 31 95 + 807 11 9 33 31 116 + 808 11 9 33 31 127 + 809 11 9 33 31 95 + 810 11 17 33 31 116 + 811 11 17 33 31 127 + 812 11 17 33 31 95 + 813 10 31 95 167 311 + 814 9 31 95 167 112 + 815 9 95 167 112 17 + 816 10 311 167 112 17 + 817 9 9 101 173 116 + 818 10 9 101 173 317 + 819 9 31 116 173 101 + 820 10 31 116 173 317 + 821 9 31 127 183 132 + 822 10 31 127 183 327 + 823 9 1 132 183 127 + 824 10 1 132 183 327 + 825 5 333 189 192 288 + 826 7 333 189 192 336 + 827 4 285 189 192 288 + 828 5 285 189 192 336 + 829 5 285 214 215 359 + 830 4 285 214 215 288 + 831 7 358 214 215 359 + 832 5 358 214 215 288 + 833 10 8 48 144 288 + 834 9 8 48 144 71 + 835 10 12 71 144 288 + 836 9 12 71 144 48 + 837 3 71 144 288 192 + 838 3 71 144 288 215 + 839 3 48 144 288 192 + 840 3 48 144 288 215 + 841 1 189 192 288 215 + 842 8 189 192 288 144 + 843 6 336 192 288 215 + 844 2 336 192 288 144 + 845 1 214 215 288 192 + 846 8 214 215 288 144 + 847 6 359 215 288 192 + 848 2 359 215 288 144 + 849 5 353 209 212 281 + 850 7 353 209 212 356 + 851 4 284 209 212 281 + 852 5 284 209 212 356 + 853 10 281 137 41 1 + 854 9 68 137 41 1 + 855 9 41 137 68 9 + 856 10 281 137 68 9 + 857 3 185 281 137 41 + 858 3 185 281 137 68 + 859 3 212 281 137 41 + 860 3 212 281 137 68 + 861 2 137 281 185 329 + 862 8 137 281 185 188 + 863 6 212 281 185 329 + 864 1 212 281 185 188 + 865 8 137 281 212 209 + 866 2 137 281 212 356 + 867 1 185 281 212 209 + 868 6 185 281 212 356 + 869 3 261 314 170 117 + 870 3 261 314 170 98 + 871 3 242 314 170 117 + 872 3 242 314 170 98 + 873 4 314 242 243 315 + 874 5 314 242 243 387 + 875 5 386 242 243 315 + 876 7 386 242 243 387 + 877 4 314 261 264 315 + 878 5 314 261 264 408 + 879 5 405 261 264 315 + 880 7 405 261 264 408 + 881 8 170 314 242 243 + 882 2 170 314 242 386 + 883 1 261 314 242 243 + 884 6 261 314 242 386 + 885 2 170 314 261 405 + 886 8 170 314 261 264 + 887 6 242 314 261 405 + 888 1 242 314 261 264 + 889 8 171 315 243 242 + 890 2 171 315 243 387 + 891 1 264 315 243 242 + 892 6 264 315 243 387 + 893 1 243 315 264 261 + 894 6 243 315 264 408 + 895 8 171 315 264 261 + 896 2 171 315 264 408 + 897 3 243 315 171 99 + 898 3 243 315 171 120 + 899 3 264 315 171 99 + 900 3 264 315 171 120 + 901 11 129 8 40 26 + 902 11 129 8 40 12 + 903 11 129 8 40 22 + 904 11 75 8 40 26 + 905 11 75 8 40 12 + 906 11 75 8 40 22 + 907 11 48 8 40 26 + 908 11 48 8 40 12 + 909 11 48 8 40 22 + 910 11 98 12 40 26 + 911 11 98 12 40 22 + 912 11 98 12 40 8 + 913 11 52 12 40 26 + 914 11 52 12 40 22 + 915 11 52 12 40 8 + 916 11 71 12 40 26 + 917 11 71 12 40 22 + 918 11 71 12 40 8 + 919 11 107 22 40 26 + 920 11 107 22 40 12 + 921 11 107 22 40 8 + 922 11 85 22 40 26 + 923 11 85 22 40 12 + 924 11 85 22 40 8 + 925 11 62 22 40 26 + 926 11 62 22 40 12 + 927 11 62 22 40 8 + 928 11 90 26 40 12 + 929 11 90 26 40 22 + 930 11 90 26 40 8 + 931 11 117 26 40 12 + 932 11 117 26 40 22 + 933 11 117 26 40 8 + 934 11 126 26 40 12 + 935 11 126 26 40 22 + 936 11 126 26 40 8 + 937 10 306 162 90 26 + 938 9 107 162 90 26 + 939 10 306 162 107 22 + 940 9 90 162 107 22 + 941 10 314 170 98 12 + 942 9 117 170 98 12 + 943 10 314 170 117 26 + 944 9 98 170 117 26 + 945 9 129 182 126 26 + 946 10 326 182 126 26 + 947 10 8 129 182 326 + 948 9 8 129 182 126 + 949 11 29 35 3 74 + 950 11 29 35 3 43 + 951 11 29 35 3 134 + 952 11 13 35 3 74 + 953 11 13 35 3 43 + 954 11 13 35 3 134 + 955 11 23 35 3 74 + 956 11 23 35 3 43 + 957 11 23 35 3 134 + 958 11 29 35 13 66 + 959 11 29 35 13 53 + 960 11 29 35 13 99 + 961 11 3 35 13 66 + 962 11 3 35 13 53 + 963 11 3 35 13 99 + 964 11 23 35 13 66 + 965 11 23 35 13 53 + 966 11 23 35 13 99 + 967 11 29 35 23 82 + 968 11 29 35 23 110 + 969 11 29 35 23 63 + 970 11 3 35 23 82 + 971 11 3 35 23 110 + 972 11 3 35 23 63 + 973 11 13 35 23 82 + 974 11 13 35 23 110 + 975 11 13 35 23 63 + 976 11 3 35 29 93 + 977 11 3 35 29 123 + 978 11 3 35 29 120 + 979 11 13 35 29 93 + 980 11 13 35 29 123 + 981 11 13 35 29 120 + 982 11 23 35 29 93 + 983 11 23 35 29 123 + 984 11 23 35 29 120 + 985 10 29 93 165 309 + 986 9 29 93 165 110 + 987 9 93 165 110 23 + 988 10 309 165 110 23 + 989 10 315 171 99 13 + 990 9 120 171 99 13 + 991 10 315 171 120 29 + 992 9 99 171 120 29 + 993 10 323 179 123 29 + 994 9 134 179 123 29 + 995 10 323 179 134 3 + 996 9 123 179 134 3 + 997 3 249 308 164 105 + 998 3 249 308 164 92 + 999 3 236 308 164 105 + 1000 3 236 308 164 92 + 1001 3 233 305 161 89 + 1002 3 233 305 161 108 + 1003 3 252 305 161 89 + 1004 3 252 305 161 108 + 1005 5 305 233 236 380 + 1006 4 305 233 236 308 + 1007 7 377 233 236 380 + 1008 5 377 233 236 308 + 1009 5 393 249 252 305 + 1010 7 393 249 252 396 + 1011 4 308 249 252 305 + 1012 5 308 249 252 396 + 1013 2 161 305 233 377 + 1014 8 161 305 233 236 + 1015 6 252 305 233 377 + 1016 1 252 305 233 236 + 1017 8 161 305 252 249 + 1018 2 161 305 252 396 + 1019 1 233 305 252 249 + 1020 6 233 305 252 396 + 1021 1 249 308 236 233 + 1022 6 249 308 236 380 + 1023 8 164 308 236 233 + 1024 2 164 308 236 380 + 1025 2 393 249 308 164 + 1026 6 393 249 308 236 + 1027 8 252 249 308 164 + 1028 1 252 249 308 236 + 1029 10 12 52 148 292 + 1030 9 12 52 148 85 + 1031 10 292 148 85 22 + 1032 9 52 148 85 22 + 1033 3 229 292 148 52 + 1034 3 229 292 148 85 + 1035 3 196 292 148 52 + 1036 3 196 292 148 85 + 1037 8 148 292 196 193 + 1038 2 148 292 196 340 + 1039 1 229 292 196 193 + 1040 6 229 292 196 340 + 1041 2 148 292 229 373 + 1042 8 148 292 229 232 + 1043 6 196 292 229 373 + 1044 1 196 292 229 232 + 1045 5 289 193 196 340 + 1046 4 289 193 196 292 + 1047 7 337 193 196 340 + 1048 5 337 193 196 292 + 1049 5 349 205 208 304 + 1050 7 349 205 208 352 + 1051 4 301 205 208 304 + 1052 5 301 205 208 352 + 1053 9 24 64 160 73 + 1054 10 24 64 160 304 + 1055 10 4 73 160 304 + 1056 9 4 73 160 64 + 1057 3 73 160 304 217 + 1058 3 73 160 304 208 + 1059 3 64 160 304 217 + 1060 3 64 160 304 208 + 1061 1 205 208 304 217 + 1062 8 205 208 304 160 + 1063 6 352 208 304 217 + 1064 2 352 208 304 160 + 1065 6 361 217 304 208 + 1066 2 361 217 304 160 + 1067 1 220 217 304 208 + 1068 8 220 217 304 160 + 1069 9 69 142 46 6 + 1070 10 286 142 46 6 + 1071 9 16 69 142 46 + 1072 10 16 69 142 286 + 1073 3 213 286 142 69 + 1074 3 213 286 142 46 + 1075 3 190 286 142 69 + 1076 3 190 286 142 46 + 1077 1 213 286 190 191 + 1078 6 213 286 190 334 + 1079 8 142 286 190 191 + 1080 2 142 286 190 334 + 1081 2 357 213 286 142 + 1082 6 357 213 286 190 + 1083 8 216 213 286 142 + 1084 1 216 213 286 190 + 1085 5 282 186 187 331 + 1086 4 282 186 187 283 + 1087 7 330 186 187 331 + 1088 5 330 186 187 283 + 1089 9 66 139 43 3 + 1090 10 283 139 43 3 + 1091 9 13 66 139 43 + 1092 10 13 66 139 283 + 1093 3 210 283 139 66 + 1094 3 210 283 139 43 + 1095 3 187 283 139 66 + 1096 3 187 283 139 43 + 1097 1 210 283 187 186 + 1098 6 210 283 187 331 + 1099 8 139 283 187 186 + 1100 2 139 283 187 331 + 1101 2 354 210 283 139 + 1102 6 354 210 283 187 + 1103 8 211 210 283 139 + 1104 1 211 210 283 187 + 1105 9 13 53 149 82 + 1106 10 13 53 149 293 + 1107 9 23 82 149 53 + 1108 10 23 82 149 293 + 1109 3 82 149 293 197 + 1110 3 82 149 293 226 + 1111 3 53 149 293 197 + 1112 3 53 149 293 226 + 1113 2 341 197 293 149 + 1114 6 341 197 293 226 + 1115 8 200 197 293 149 + 1116 1 200 197 293 226 + 1117 6 370 226 293 197 + 1118 2 370 226 293 149 + 1119 1 227 226 293 197 + 1120 8 227 226 293 149 + 1121 11 28 38 6 135 + 1122 11 28 38 6 46 + 1123 11 28 38 6 79 + 1124 11 20 38 6 135 + 1125 11 20 38 6 46 + 1126 11 20 38 6 79 + 1127 11 16 38 6 135 + 1128 11 16 38 6 46 + 1129 11 16 38 6 79 + 1130 11 28 38 16 104 + 1131 11 28 38 16 69 + 1132 11 28 38 16 56 + 1133 11 20 38 16 104 + 1134 11 20 38 16 69 + 1135 11 20 38 16 56 + 1136 11 6 38 16 104 + 1137 11 6 38 16 69 + 1138 11 6 38 16 56 + 1139 11 105 20 38 28 + 1140 11 105 20 38 6 + 1141 11 105 20 38 16 + 1142 11 83 20 38 28 + 1143 11 83 20 38 6 + 1144 11 83 20 38 16 + 1145 11 60 20 38 28 + 1146 11 60 20 38 6 + 1147 11 60 20 38 16 + 1148 11 113 28 38 20 + 1149 11 113 28 38 6 + 1150 11 113 28 38 16 + 1151 11 122 28 38 20 + 1152 11 122 28 38 6 + 1153 11 122 28 38 16 + 1154 11 92 28 38 20 + 1155 11 92 28 38 6 + 1156 11 92 28 38 16 + 1157 9 28 92 164 105 + 1158 10 28 92 164 308 + 1159 9 20 105 164 92 + 1160 10 20 105 164 308 + 1161 9 16 104 176 113 + 1162 10 16 104 176 320 + 1163 9 28 113 176 104 + 1164 10 28 113 176 320 + 1165 10 322 178 122 28 + 1166 9 135 178 122 28 + 1167 10 322 178 135 6 + 1168 9 122 178 135 6 + 1169 9 81 150 54 14 + 1170 10 294 150 54 14 + 1171 9 24 81 150 54 + 1172 10 24 81 150 294 + 1173 3 225 294 150 81 + 1174 3 225 294 150 54 + 1175 3 198 294 150 81 + 1176 3 198 294 150 54 + 1177 6 225 294 198 342 + 1178 1 225 294 198 199 + 1179 2 150 294 198 342 + 1180 8 150 294 198 199 + 1181 2 369 225 294 150 + 1182 6 369 225 294 198 + 1183 8 228 225 294 150 + 1184 1 228 225 294 198 + 1185 9 77 154 58 18 + 1186 10 298 154 58 18 + 1187 9 58 154 77 2 + 1188 10 298 154 77 2 + 1189 3 221 298 154 58 + 1190 3 221 298 154 77 + 1191 3 202 298 154 58 + 1192 3 202 298 154 77 + 1193 2 154 298 202 346 + 1194 8 154 298 202 203 + 1195 6 221 298 202 346 + 1196 1 221 298 202 203 + 1197 2 154 298 221 365 + 1198 8 154 298 221 224 + 1199 6 202 298 221 365 + 1200 1 202 298 221 224 + 1201 11 32 34 2 42 + 1202 11 32 34 2 131 + 1203 11 32 34 2 77 + 1204 11 18 34 2 42 + 1205 11 18 34 2 131 + 1206 11 18 34 2 77 + 1207 11 10 34 2 42 + 1208 11 10 34 2 131 + 1209 11 10 34 2 77 + 1210 11 2 34 10 50 + 1211 11 2 34 10 67 + 1212 11 2 34 10 102 + 1213 11 32 34 10 50 + 1214 11 32 34 10 67 + 1215 11 32 34 10 102 + 1216 11 18 34 10 50 + 1217 11 18 34 10 67 + 1218 11 18 34 10 102 + 1219 11 2 34 18 58 + 1220 11 2 34 18 111 + 1221 11 2 34 18 87 + 1222 11 32 34 18 58 + 1223 11 32 34 18 111 + 1224 11 32 34 18 87 + 1225 11 10 34 18 58 + 1226 11 10 34 18 111 + 1227 11 10 34 18 87 + 1228 11 2 34 32 115 + 1229 11 2 34 32 128 + 1230 11 2 34 32 96 + 1231 11 18 34 32 115 + 1232 11 18 34 32 128 + 1233 11 18 34 32 96 + 1234 11 10 34 32 115 + 1235 11 10 34 32 128 + 1236 11 10 34 32 96 + 1237 9 32 96 168 111 + 1238 10 32 96 168 312 + 1239 9 18 111 168 96 + 1240 10 18 111 168 312 + 1241 9 115 174 102 10 + 1242 10 318 174 102 10 + 1243 10 32 115 174 318 + 1244 9 32 115 174 102 + 1245 9 32 128 184 131 + 1246 10 32 128 184 328 + 1247 9 2 131 184 128 + 1248 10 2 131 184 328 + +Impropers + + 1 2 137 41 281 68 + 2 2 138 42 67 282 + 3 2 139 66 43 283 + 4 2 140 65 284 44 + 5 2 141 285 45 70 + 6 2 142 69 46 286 + 7 2 143 287 47 72 + 8 2 144 288 71 48 + 9 2 145 49 289 88 + 10 2 146 50 87 290 + 11 2 147 51 291 86 + 12 2 148 292 52 85 + 13 2 149 82 53 293 + 14 2 150 81 54 294 + 15 2 151 84 295 55 + 16 2 152 83 296 56 + 17 2 153 57 297 78 + 18 2 154 58 77 298 + 19 2 155 59 299 80 + 20 2 156 300 60 79 + 21 2 157 301 76 61 + 22 2 158 75 62 302 + 23 2 159 74 303 63 + 24 2 160 73 304 64 + 25 2 161 89 305 108 + 26 2 162 306 107 90 + 27 2 163 106 91 307 + 28 2 164 105 92 308 + 29 2 165 93 309 110 + 30 2 166 109 310 94 + 31 2 167 95 311 112 + 32 2 168 96 111 312 + 33 2 169 97 313 118 + 34 2 170 314 117 98 + 35 2 171 315 99 120 + 36 2 172 316 100 119 + 37 2 173 101 116 317 + 38 2 174 115 318 102 + 39 2 175 114 319 103 + 40 2 176 113 104 320 + 41 2 177 121 321 136 + 42 2 178 322 135 122 + 43 2 179 323 123 134 + 44 2 180 124 324 133 + 45 2 181 125 325 130 + 46 2 182 129 326 126 + 47 2 183 132 127 327 + 48 2 184 131 128 328 + 49 3 185 329 281 188 + 50 3 186 282 187 330 + 51 3 187 186 331 283 + 52 3 188 185 284 332 + 53 3 189 333 285 192 + 54 3 190 286 191 334 + 55 3 191 335 190 287 + 56 3 192 288 189 336 + 57 3 193 289 337 196 + 58 3 194 290 195 338 + 59 3 195 194 339 291 + 60 3 196 193 340 292 + 61 3 197 293 341 200 + 62 3 198 342 199 294 + 63 3 199 343 198 295 + 64 3 200 344 197 296 + 65 3 201 297 345 204 + 66 3 202 346 203 298 + 67 3 203 202 347 299 + 68 3 204 201 300 348 + 69 3 205 349 301 208 + 70 3 206 350 207 302 + 71 3 207 351 206 303 + 72 3 208 304 205 352 + 73 3 209 353 284 212 + 74 3 210 354 211 283 + 75 3 211 210 355 282 + 76 3 212 209 281 356 + 77 3 213 357 286 216 + 78 3 214 285 358 215 + 79 3 215 214 359 288 + 80 3 216 213 287 360 + 81 3 217 361 220 304 + 82 3 218 362 219 303 + 83 3 219 218 363 302 + 84 3 220 217 364 301 + 85 3 221 298 365 224 + 86 3 222 297 366 223 + 87 3 223 300 222 367 + 88 3 224 299 221 368 + 89 3 225 369 228 294 + 90 3 226 370 227 293 + 91 3 227 226 371 296 + 92 3 228 225 372 295 + 93 3 229 292 373 232 + 94 3 230 291 374 231 + 95 3 231 290 230 375 + 96 3 232 289 229 376 + 97 3 233 305 377 236 + 98 3 234 306 235 378 + 99 3 235 234 307 379 + 100 3 236 233 380 308 + 101 3 237 381 309 240 + 102 3 238 310 239 382 + 103 3 239 383 238 311 + 104 3 240 384 237 312 + 105 3 241 313 385 244 + 106 3 242 314 243 386 + 107 3 243 242 315 387 + 108 3 244 241 316 388 + 109 3 245 317 389 248 + 110 3 246 318 247 390 + 111 3 247 246 319 391 + 112 3 248 320 245 392 + 113 3 249 393 308 252 + 114 3 250 394 251 307 + 115 3 251 250 395 306 + 116 3 252 249 305 396 + 117 3 253 397 310 256 + 118 3 254 309 398 255 + 119 3 255 254 399 312 + 120 3 256 253 311 400 + 121 3 257 401 260 320 + 122 3 258 402 259 319 + 123 3 259 258 403 318 + 124 3 260 257 404 317 + 125 3 261 314 405 264 + 126 3 262 313 406 263 + 127 3 263 316 262 407 + 128 3 264 315 261 408 + 129 3 265 321 409 268 + 130 3 266 322 267 410 + 131 3 267 266 323 411 + 132 3 268 265 324 412 + 133 3 269 413 325 272 + 134 3 270 326 271 414 + 135 3 271 270 327 415 + 136 3 272 416 269 328 + 137 3 273 417 276 326 + 138 3 274 418 275 325 + 139 3 275 274 419 328 + 140 3 276 273 420 327 + 141 3 277 324 421 280 + 142 3 278 323 422 279 + 143 3 279 322 278 423 + 144 3 280 321 277 424 + 145 1 281 137 185 212 + 146 1 282 138 211 186 + 147 1 283 210 139 187 + 148 1 284 209 140 188 + 149 1 285 189 141 214 + 150 1 286 213 142 190 + 151 1 287 191 143 216 + 152 1 288 192 215 144 + 153 1 289 145 193 232 + 154 1 290 146 231 194 + 155 1 291 147 195 230 + 156 1 292 148 229 196 + 157 1 293 197 149 226 + 158 1 294 225 150 198 + 159 1 295 228 199 151 + 160 1 296 227 200 152 + 161 1 297 153 201 222 + 162 1 298 154 221 202 + 163 1 299 155 203 224 + 164 1 300 156 223 204 + 165 1 301 205 220 157 + 166 1 302 219 158 206 + 167 1 303 218 207 159 + 168 1 304 217 208 160 + 169 1 305 161 233 252 + 170 1 306 162 251 234 + 171 1 307 250 163 235 + 172 1 308 249 164 236 + 173 1 309 237 165 254 + 174 1 310 253 166 238 + 175 1 311 239 167 256 + 176 1 312 240 255 168 + 177 1 313 241 169 262 + 178 1 314 170 261 242 + 179 1 315 243 171 264 + 180 1 316 172 263 244 + 181 1 317 245 260 173 + 182 1 318 259 246 174 + 183 1 319 258 247 175 + 184 1 320 257 176 248 + 185 1 321 265 177 280 + 186 1 322 178 279 266 + 187 1 323 267 278 179 + 188 1 324 268 180 277 + 189 1 325 269 181 274 + 190 1 326 273 270 182 + 191 1 327 276 271 183 + 192 1 328 275 184 272 diff --git a/examples/USER/yaff/mof5/lammps.in b/examples/USER/yaff/mof5/lammps.in new file mode 100644 index 0000000000..1decfd77e4 --- /dev/null +++ b/examples/USER/yaff/mof5/lammps.in @@ -0,0 +1,42 @@ +######################################### +#General settings +######################################### +units real +atom_style full +boundary p p p +dielectric 1 + +######################################### +#Force field and system specification +######################################### +special_bonds lj 0.000000 0.000000 1.000000 coul 1.000000 1.000000 1.000000 +pair_style mm3/switch3/coulgauss/long 12.0000 4.0000 +pair_modify table 16 # Accuracy of the table used for real space electrostatics +pair_modify mix arithmetic +pair_modify tail no +bond_style mm3 +angle_style hybrid cross mm3 +dihedral_style fourier +improper_style distharm +box tilt large + +read_data lammps.data # Data file location +kspace_style pppm 0.0000001 # Ewald accuracy +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes + +######################################### +#Output settings +######################################### +thermo 10 # Provide output every n steps +thermo_style custom step time etotal ke temp pe emol evdwl ecoul elong etail vol press +thermo_modify line multi format float %20.12f + +######################################### +#Sampling options +######################################### +timestep 0.5 # in femtosecond +velocity all create 0.0 5 # initial temperature in Kelvin and random seed +fix 1 all npt temp 300.0 300.0 100.0 tri 1.0 1.0 1000.0 tchain 3 mtk yes nreset 1000 +fix_modify 1 energy yes # Add thermo/barostat contributions to energy +run 100 diff --git a/examples/controller/in.controller b/examples/controller/in.controller.temp similarity index 100% rename from examples/controller/in.controller rename to examples/controller/in.controller.temp diff --git a/examples/controller/in.controller.wall b/examples/controller/in.controller.wall new file mode 100644 index 0000000000..4e60b3e7de --- /dev/null +++ b/examples/controller/in.controller.wall @@ -0,0 +1,46 @@ +# 3d Lennard-Jones melt, thermostatted by fix controller + +units lj +atom_style atomic +boundary p p m +processors * * 1 +lattice fcc 0.8442 +region box block 0 10 0 10 -4 14 +region slab block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 region slab +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 2 every 2 check yes + +fix 1 all nve +fix 3 all langevin 1.5 1.5 0.5 412513 + +variable zhi internal $(10.5*zlat) +variable kwall equal 20.0 +fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 + +variable pzz equal pzz +fix ave all ave/time 10 10 100 v_pzz +# equilibrate + +thermo_style custom step temp pxx pyy pzz f_ave v_zhi +thermo 500 +run 2500 + +# use time averaged pressure for control +#fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi + +# use instantaneous pressure for control +fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi + +# run with controller + +run 5000 + diff --git a/examples/controller/log.27Nov18.controller.g++.1 b/examples/controller/log.27Nov18.controller.temp.g++.1 similarity index 100% rename from examples/controller/log.27Nov18.controller.g++.1 rename to examples/controller/log.27Nov18.controller.temp.g++.1 diff --git a/examples/controller/log.27Nov18.controller.g++.4 b/examples/controller/log.27Nov18.controller.temp.g++.4 similarity index 100% rename from examples/controller/log.27Nov18.controller.g++.4 rename to examples/controller/log.27Nov18.controller.temp.g++.4 diff --git a/examples/controller/log.27Nov18.controller.wall.g++.1 b/examples/controller/log.27Nov18.controller.wall.g++.1 new file mode 100644 index 0000000000..ac660f2fdb --- /dev/null +++ b/examples/controller/log.27Nov18.controller.wall.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt, thermostatted by fix controller + +units lj +atom_style atomic +boundary p p m +processors * * 1 +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 -4 14 +region slab block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region slab +Created 4200 atoms + Time spent = 0.000752687 secs +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 2 every 2 check yes + +fix 1 all nve +fix 3 all langevin 1.5 1.5 0.5 412513 + +variable zhi internal $(10.5*zlat) +variable zhi internal 17.635760009516324942 +variable kwall equal 20.0 +fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 +fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 +fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5 + +variable pzz equal pzz +fix ave all ave/time 10 10 100 v_pzz +# equilibrate + +thermo_style custom step temp pxx pyy pzz f_ave v_zhi +thermo 500 +run 2500 +Neighbor list info ... + update every 2 steps, delay 2 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 22 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.639 | 3.639 | 3.639 Mbytes +Step Temp Pxx Pyy Pzz f_ave v_zhi + 0 1.44 -2.8234811 -2.8425184 -2.7022745 0 17.63576 + 500 1.4850596 3.1161377 2.9246345 2.9122136 2.9795403 17.63576 + 1000 1.4706875 2.4918963 2.4698964 2.3538419 2.5181301 17.63576 + 1500 1.4978967 1.9196563 2.0442863 1.978316 1.9215971 17.63576 + 2000 1.4738152 1.6424128 1.5875245 1.7098788 1.6222172 17.63576 + 2500 1.5012535 1.3324666 1.3078613 1.30772 1.3830807 17.63576 +Loop time of 9.88972 on 1 procs for 2500 steps with 4200 atoms + +Performance: 109204.308 tau/day, 252.788 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.9583 | 5.9583 | 5.9583 | 0.0 | 60.25 +Neigh | 3.0444 | 3.0444 | 3.0444 | 0.0 | 30.78 +Comm | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.96 +Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 +Modify | 0.73726 | 0.73726 | 0.73726 | 0.0 | 7.45 +Other | | 0.05447 | | | 0.55 + +Nlocal: 4200 ave 4200 max 4200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3278 ave 3278 max 3278 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 125488 ave 125488 max 125488 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 125488 +Ave neighs/atom = 29.8781 +Neighbor list builds = 414 +Dangerous builds = 0 + +# use time averaged pressure for control +#fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi + +# use instantaneous pressure for control +fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi + +# run with controller + +run 5000 +Per MPI rank memory allocation (min/avg/max) = 3.645 | 3.645 | 3.645 Mbytes +Step Temp Pxx Pyy Pzz f_ave v_zhi + 2500 1.5012535 1.332723 1.3081129 1.3079716 1.3830807 17.63576 + 3000 1.4976659 1.2148748 1.2873541 1.4929784 1.337029 17.052206 + 3500 1.5099561 1.2602054 1.2429245 1.3566909 1.2922544 15.926241 + 4000 1.4993048 1.3600782 1.2700229 1.441161 1.3958688 15.38517 + 4500 1.5361306 1.4939463 1.4981484 1.6511208 1.4778535 15.14012 + 5000 1.4858931 1.3755603 1.4202936 1.3321859 1.4463033 14.710626 + 5500 1.495093 1.5412773 1.3726815 1.3337702 1.4661477 14.551062 + 6000 1.4867063 1.4204076 1.4972286 1.5325972 1.5125403 14.727292 + 6500 1.5036424 1.4449136 1.5290335 1.5163832 1.4974 14.866821 + 7000 1.5376638 1.4409843 1.4434687 1.3927467 1.5097986 14.730925 + 7500 1.4880255 1.4006281 1.4538957 1.4700911 1.4904586 14.531748 +Loop time of 18.1541 on 1 procs for 5000 steps with 4200 atoms + +Performance: 118981.600 tau/day, 275.420 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.685 | 10.685 | 10.685 | 0.0 | 58.86 +Neigh | 5.6863 | 5.6863 | 5.6863 | 0.0 | 31.32 +Comm | 0.19485 | 0.19485 | 0.19485 | 0.0 | 1.07 +Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 +Modify | 1.479 | 1.479 | 1.479 | 0.0 | 8.15 +Other | | 0.1086 | | | 0.60 + +Nlocal: 4200 ave 4200 max 4200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3252 ave 3252 max 3252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 126902 ave 126902 max 126902 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 126902 +Ave neighs/atom = 30.2148 +Neighbor list builds = 815 +Dangerous builds = 0 + +Total wall time: 0:00:28 diff --git a/examples/controller/log.27Nov18.controller.wall.g++.2 b/examples/controller/log.27Nov18.controller.wall.g++.2 new file mode 100644 index 0000000000..acecf705fd --- /dev/null +++ b/examples/controller/log.27Nov18.controller.wall.g++.2 @@ -0,0 +1,142 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt, thermostatted by fix controller + +units lj +atom_style atomic +boundary p p m +processors * * 1 +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 -4 14 +region slab block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143) + 2 by 1 by 1 MPI processor grid +create_atoms 1 region slab +Created 4200 atoms + Time spent = 0.00055027 secs +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 2 every 2 check yes + +fix 1 all nve +fix 3 all langevin 1.5 1.5 0.5 412513 + +variable zhi internal $(10.5*zlat) +variable zhi internal 17.635760009516324942 +variable kwall equal 20.0 +fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 +fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5 +fix 2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5 + +variable pzz equal pzz +fix ave all ave/time 10 10 100 v_pzz +# equilibrate + +thermo_style custom step temp pxx pyy pzz f_ave v_zhi +thermo 500 +run 2500 +Neighbor list info ... + update every 2 steps, delay 2 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 22 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes +Step Temp Pxx Pyy Pzz f_ave v_zhi + 0 1.44 -2.8234811 -2.8425184 -2.7022745 0 17.63576 + 500 1.4685077 2.9959993 2.9101136 2.9557017 2.9691654 17.63576 + 1000 1.4660014 2.3677693 2.4832805 2.3853443 2.495998 17.63576 + 1500 1.503875 1.9958194 1.8192177 1.8732779 1.9196618 17.63576 + 2000 1.508944 1.6772869 1.6171356 1.5363361 1.6221247 17.63576 + 2500 1.4754205 1.4808824 1.3803411 1.3538329 1.433588 17.63576 +Loop time of 5.20209 on 2 procs for 2500 steps with 4200 atoms + +Performance: 207608.821 tau/day, 480.576 timesteps/s +99.2% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0816 | 3.1008 | 3.1199 | 1.1 | 59.61 +Neigh | 1.5272 | 1.5364 | 1.5455 | 0.7 | 29.53 +Comm | 0.12968 | 0.15815 | 0.18662 | 7.2 | 3.04 +Output | 0.00012827 | 0.00048637 | 0.00084448 | 0.0 | 0.01 +Modify | 0.3743 | 0.37516 | 0.37602 | 0.1 | 7.21 +Other | | 0.03114 | | | 0.60 + +Nlocal: 2100 ave 2121 max 2079 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 2593 ave 2606 max 2580 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 62766.5 ave 63603 max 61930 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 125533 +Ave neighs/atom = 29.8888 +Neighbor list builds = 410 +Dangerous builds = 0 + +# use time averaged pressure for control +#fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi + +# use instantaneous pressure for control +fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi + +# run with controller + +run 5000 +Per MPI rank memory allocation (min/avg/max) = 3.208 | 3.208 | 3.208 Mbytes +Step Temp Pxx Pyy Pzz f_ave v_zhi + 2500 1.4754205 1.482216 1.3815843 1.3550522 1.433588 17.63576 + 3000 1.4805196 1.4121967 1.3859531 1.4360385 1.3724589 16.755204 + 3500 1.4909046 1.3658062 1.3441219 1.3839841 1.3998033 15.699356 + 4000 1.500835 1.4985308 1.4043943 1.3989491 1.4418757 15.030304 + 4500 1.5371526 1.4614358 1.4941526 1.455191 1.5121676 14.738878 + 5000 1.4766657 1.4037866 1.2404757 1.3679074 1.4173969 14.670117 + 5500 1.48302 1.5591058 1.3928461 1.3952178 1.5334476 14.58675 + 6000 1.5191325 1.4416274 1.5290468 1.5077685 1.5176605 14.560389 + 6500 1.495773 1.6695592 1.6621934 1.6073908 1.5508856 14.668722 + 7000 1.5033866 1.48723 1.5054815 1.4755225 1.5024653 14.676533 + 7500 1.5512429 1.6282941 1.7399228 1.6351273 1.6851571 14.671092 +Loop time of 9.76074 on 2 procs for 5000 steps with 4200 atoms + +Performance: 221294.755 tau/day, 512.256 timesteps/s +98.5% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.5979 | 5.6281 | 5.6583 | 1.3 | 57.66 +Neigh | 2.9053 | 2.9335 | 2.9618 | 1.6 | 30.05 +Comm | 0.31645 | 0.37703 | 0.43762 | 9.9 | 3.86 +Output | 0.00025439 | 0.0009656 | 0.0016768 | 0.0 | 0.01 +Modify | 0.75674 | 0.75966 | 0.76258 | 0.3 | 7.78 +Other | | 0.06145 | | | 0.63 + +Nlocal: 2100 ave 2109 max 2091 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 2578 ave 2578 max 2578 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Neighs: 63578.5 ave 64145 max 63012 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 127157 +Ave neighs/atom = 30.2755 +Neighbor list builds = 816 +Dangerous builds = 0 + +Total wall time: 0:00:14 diff --git a/examples/kim/in.kim.lj.lmp b/examples/kim/in.kim.lj.lmp.newton-off similarity index 77% rename from examples/kim/in.kim.lj.lmp rename to examples/kim/in.kim.lj.lmp.newton-off index 8879024590..197755294a 100644 --- a/examples/kim/in.kim.lj.lmp +++ b/examples/kim/in.kim.lj.lmp.newton-off @@ -10,6 +10,7 @@ variable zz equal 20*$z units metal atom_style atomic +newton off lattice fcc 4.4300 region box block 0 ${xx} 0 ${yy} 0 ${zz} @@ -17,13 +18,12 @@ create_box 1 box create_atoms 1 box pair_style lj/cut 8.1500 -pair_coeff 1 1 0.0031 2.7400 -pair_modify shift yes +pair_coeff 1 1 0.0104 3.4000 -#pair_style kim KIMvirial ex_model_Ne_P_fastLJ -#pair_coeff * * Ne +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar -mass 1 20.18 +mass 1 39.95 velocity all create 200.0 232345 loop geom neighbor 0.3 bin diff --git a/examples/kim/in.kim.lj b/examples/kim/in.kim.lj.lmp.newton-on similarity index 73% rename from examples/kim/in.kim.lj rename to examples/kim/in.kim.lj.lmp.newton-on index f33b258be8..f9f79e2bb2 100644 --- a/examples/kim/in.kim.lj +++ b/examples/kim/in.kim.lj.lmp.newton-on @@ -10,20 +10,20 @@ variable zz equal 20*$z units metal atom_style atomic +newton on lattice fcc 4.4300 region box block 0 ${xx} 0 ${yy} 0 ${zz} create_box 1 box create_atoms 1 box -#pair_style lj/cut 8.1500 -#pair_coeff 1 1 0.0031 2.7400 -#pair_modify shift yes +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 -pair_style kim KIMvirial ex_model_Ne_P_fastLJ -pair_coeff * * Ne +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar -mass 1 20.18 +mass 1 39.95 velocity all create 200.0 232345 loop geom neighbor 0.3 bin diff --git a/examples/kim/in.kim.lj.newton-off b/examples/kim/in.kim.lj.newton-off new file mode 100644 index 0000000000..82cf5ba602 --- /dev/null +++ b/examples/kim/in.kim.lj.newton-off @@ -0,0 +1,41 @@ +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +units metal +atom_style atomic +newton off + +lattice fcc 4.4300 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box + +#pair_style lj/cut 8.1500 +#pair_coeff 1 1 0.0104 3.4000 + +pair_style kim LennardJones_Ar +pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 diff --git a/examples/kim/in.kim.lj.newton-on b/examples/kim/in.kim.lj.newton-on new file mode 100644 index 0000000000..3a95f1dbb0 --- /dev/null +++ b/examples/kim/in.kim.lj.newton-on @@ -0,0 +1,41 @@ +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +units metal +atom_style atomic +newton on + +lattice fcc 4.4300 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box + +#pair_style lj/cut 8.1500 +#pair_coeff 1 1 0.0104 3.4000 + +pair_style kim LennardJones_Ar +pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 new file mode 100644 index 0000000000..5925fd750d --- /dev/null +++ b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 @@ -0,0 +1,55 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +Created 32000 atoms + Time spent = 0.004499 secs +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 2.92885 on 1 procs for 100 steps with 32000 atoms + +Performance: 2.950 ns/day, 8.136 hours/ns, 34.143 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5638 | 2.5638 | 2.5638 | 0.0 | 87.54 +Neigh | 0.31935 | 0.31935 | 0.31935 | 0.0 | 10.90 +Comm | 0.006833 | 0.006833 | 0.006833 | 0.0 | 0.23 +Output | 0.000107 | 0.000107 | 0.000107 | 0.0 | 0.00 +Modify | 0.027806 | 0.027806 | 0.027806 | 0.0 | 0.95 +Other | | 0.01091 | | | 0.37 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2370499 +Ave neighs/atom = 74.0781 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 new file mode 100644 index 0000000000..c1ca108c7b --- /dev/null +++ b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 @@ -0,0 +1,55 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +Created 32000 atoms + Time spent = 0.001039 secs +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 0.778581 on 4 procs for 100 steps with 32000 atoms + +Performance: 11.097 ns/day, 2.163 hours/ns, 128.439 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.65171 | 0.65891 | 0.67656 | 1.3 | 84.63 +Neigh | 0.07924 | 0.079548 | 0.07997 | 0.1 | 10.22 +Comm | 0.006755 | 0.0069015 | 0.007072 | 0.2 | 0.89 +Output | 4.6e-05 | 9.725e-05 | 0.000203 | 0.0 | 0.01 +Modify | 0.006841 | 0.006941 | 0.007015 | 0.1 | 0.89 +Other | | 0.02618 | | | 3.36 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 630904 ave 632094 max 628209 min +Histogram: 1 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 2523614 +Ave neighs/atom = 78.8629 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 new file mode 100644 index 0000000000..53555743d7 --- /dev/null +++ b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 @@ -0,0 +1,55 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +Created 32000 atoms + Time spent = 0.003479 secs +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 2.17978 on 1 procs for 100 steps with 32000 atoms + +Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.9892 | 1.9892 | 1.9892 | 0.0 | 91.26 +Neigh | 0.14506 | 0.14506 | 0.14506 | 0.0 | 6.65 +Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.51 +Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00 +Modify | 0.02347 | 0.02347 | 0.02347 | 0.0 | 1.08 +Other | | 0.01094 | | | 0.50 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.12688e+06 ave 2.12688e+06 max 2.12688e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2126875 +Ave neighs/atom = 66.4648 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 new file mode 100644 index 0000000000..f0fdf66193 --- /dev/null +++ b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 @@ -0,0 +1,55 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +Created 32000 atoms + Time spent = 0.000919 secs +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 0.63515 on 4 procs for 100 steps with 32000 atoms + +Performance: 13.603 ns/day, 1.764 hours/ns, 157.443 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.55365 | 0.5566 | 0.55868 | 0.2 | 87.63 +Neigh | 0.041495 | 0.0418 | 0.04211 | 0.1 | 6.58 +Comm | 0.019086 | 0.021075 | 0.023898 | 1.2 | 3.32 +Output | 4.4e-05 | 5.025e-05 | 6e-05 | 0.0 | 0.01 +Modify | 0.009315 | 0.0093595 | 0.009422 | 0.0 | 1.47 +Other | | 0.006263 | | | 0.99 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 531719 ave 533273 max 529395 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 2126875 +Ave neighs/atom = 66.4648 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 new file mode 100644 index 0000000000..0ab258fe0d --- /dev/null +++ b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 @@ -0,0 +1,59 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +Created 32000 atoms + Time spent = 0.003446 secs +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 28.51 | 28.51 | 28.51 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 3.01669 on 1 procs for 100 steps with 32000 atoms + +Performance: 2.864 ns/day, 8.380 hours/ns, 33.149 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6562 | 2.6562 | 2.6562 | 0.0 | 88.05 +Neigh | 0.31903 | 0.31903 | 0.31903 | 0.0 | 10.58 +Comm | 0.00634 | 0.00634 | 0.00634 | 0.0 | 0.21 +Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00 +Modify | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.82 +Other | | 0.01032 | | | 0.34 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4 b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4 new file mode 100644 index 0000000000..c17ea6afb7 --- /dev/null +++ b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4 @@ -0,0 +1,65 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +Created 32000 atoms + Time spent = 0.000921 secs +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 0.890192 on 4 procs for 100 steps with 32000 atoms + +Performance: 9.706 ns/day, 2.473 hours/ns, 112.335 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.77867 | 0.77906 | 0.7794 | 0.0 | 87.52 +Neigh | 0.087831 | 0.088176 | 0.088805 | 0.1 | 9.91 +Comm | 0.006358 | 0.0065898 | 0.006815 | 0.3 | 0.74 +Output | 4.9e-05 | 5.975e-05 | 6.8e-05 | 0.0 | 0.01 +Modify | 0.010265 | 0.010429 | 0.010678 | 0.2 | 1.17 +Other | | 0.005874 | | | 0.66 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1 b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1 new file mode 100644 index 0000000000..59d018e12a --- /dev/null +++ b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1 @@ -0,0 +1,59 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +Created 32000 atoms + Time spent = 0.003089 secs +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 3.05849 on 1 procs for 100 steps with 32000 atoms + +Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6786 | 2.6786 | 2.6786 | 0.0 | 87.58 +Neigh | 0.33105 | 0.33105 | 0.33105 | 0.0 | 10.82 +Comm | 0.012602 | 0.012602 | 0.012602 | 0.0 | 0.41 +Output | 9.5e-05 | 9.5e-05 | 9.5e-05 | 0.0 | 0.00 +Modify | 0.024858 | 0.024858 | 0.024858 | 0.0 | 0.81 +Other | | 0.01132 | | | 0.37 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4 b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4 new file mode 100644 index 0000000000..da8c9f0faa --- /dev/null +++ b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4 @@ -0,0 +1,65 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +Created 32000 atoms + Time spent = 0.000893 secs +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 9.789 | 9.789 | 9.789 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 7118.0584 129712.25 + 100 95.179725 6718.814 0 7112.496 133346.59 +Loop time of 0.903182 on 4 procs for 100 steps with 32000 atoms + +Performance: 9.566 ns/day, 2.509 hours/ns, 110.720 timesteps/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.76173 | 0.76349 | 0.76597 | 0.2 | 84.53 +Neigh | 0.088773 | 0.088938 | 0.089074 | 0.0 | 9.85 +Comm | 0.032018 | 0.03452 | 0.03638 | 0.9 | 3.82 +Output | 4e-05 | 4.425e-05 | 5.2e-05 | 0.0 | 0.00 +Modify | 0.009278 | 0.0093917 | 0.009528 | 0.1 | 1.04 +Other | | 0.006797 | | | 0.75 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1 b/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1 deleted file mode 100644 index efae0587a1..0000000000 --- a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1 +++ /dev/null @@ -1,33 +0,0 @@ -LAMMPS (15 May 2015) -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 8.45 -Setting up run ... -Memory usage per processor = 9.18789 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -741.55469 0 85.684388 -34.939092 - 100 108.37517 -362.56658 0 85.694308 3963.7892 -Loop time of 2.95205 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 2.52074 (85.3894) -Neigh time (%) = 0.347949 (11.7867) -Comm time (%) = 0.0228171 (0.772925) -Outpt time (%) = 0.000188828 (0.00639649) -Other time (%) = 0.0603588 (2.04464) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 20131 ave 20131 max 20131 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.88909e+06 ave 1.88909e+06 max 1.88909e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1889091 -Ave neighs/atom = 59.0341 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4 b/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4 deleted file mode 100644 index 12c1c76695..0000000000 --- a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4 +++ /dev/null @@ -1,33 +0,0 @@ -LAMMPS (15 May 2015) -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 8.45 -Setting up run ... -Memory usage per processor = 4.58461 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -741.55469 0 85.684388 -34.939092 - 100 108.37517 -362.56658 0 85.694308 3963.7892 -Loop time of 6.15911 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 1.76201 (28.6083) -Neigh time (%) = 0.265002 (4.30261) -Comm time (%) = 3.64452 (59.1729) -Outpt time (%) = 0.0169877 (0.275815) -Other time (%) = 0.470582 (7.64042) - -Nlocal: 8000 ave 8010 max 7989 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 9240.25 ave 9249 max 9228 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 472273 ave 473390 max 471652 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 1889091 -Ave neighs/atom = 59.0341 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/kim/log.28Jun15.kim.lj.ubuntu.1 b/examples/kim/log.28Jun15.kim.lj.ubuntu.1 deleted file mode 100644 index 95284453b1..0000000000 --- a/examples/kim/log.28Jun15.kim.lj.ubuntu.1 +++ /dev/null @@ -1,33 +0,0 @@ -LAMMPS (15 May 2015) -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 8.45 -Setting up run ... -Memory usage per processor = 9.43789 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -741.55469 0 85.684388 -34.939092 - 100 108.37517 -362.56658 0 85.694308 3963.7892 -Loop time of 3.79746 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 3.18686 (83.9207) -Neigh time (%) = 0.524724 (13.8178) -Comm time (%) = 0.0244031 (0.642616) -Outpt time (%) = 0.000174046 (0.00458321) -Other time (%) = 0.061305 (1.61437) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 20131 ave 20131 max 20131 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2092355 -Ave neighs/atom = 65.3861 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/kim/log.28Jun15.kim.lj.ubuntu.4 b/examples/kim/log.28Jun15.kim.lj.ubuntu.4 deleted file mode 100644 index 7eaf58aad4..0000000000 --- a/examples/kim/log.28Jun15.kim.lj.ubuntu.4 +++ /dev/null @@ -1,33 +0,0 @@ -LAMMPS (15 May 2015) -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 8.45 -Setting up run ... -Memory usage per processor = 4.70961 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -741.55469 0 85.684388 -34.939092 - 100 108.37517 -362.56658 0 85.694308 3963.7892 -Loop time of 7.25305 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 2.52571 (34.8227) -Neigh time (%) = 0.500287 (6.8976) -Comm time (%) = 3.70236 (51.0456) -Outpt time (%) = 0.00146681 (0.0202234) -Other time (%) = 0.523229 (7.21391) - -Nlocal: 8000 ave 8010 max 7989 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 9240.25 ave 9249 max 9228 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 555266 ave 555920 max 554805 min -Histogram: 2 0 0 0 0 1 0 0 0 1 - -Total # of neighbors = 2221065 -Ave neighs/atom = 69.4083 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/meam/in.meam b/examples/meam/in.meam deleted file mode 100644 index b4463be365..0000000000 --- a/examples/meam/in.meam +++ /dev/null @@ -1,30 +0,0 @@ -# Test of MEAM potential for SiC system - -units metal -boundary p p p - -atom_style atomic - -read_data data.meam - -pair_style meam -pair_coeff * * library.meam Si C SiC.meam Si C - -neighbor 0.3 bin -neigh_modify delay 10 - -fix 1 all nve -thermo 10 -timestep 0.001 - -#dump 1 all atom 50 dump.meam - -#dump 2 all image 10 image.*.jpg element element & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Si C - -#dump 3 all movie 10 movie.mpg element element & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Si C - -run 100 diff --git a/examples/meam/log.27Nov18.meam.g++.1 b/examples/meam/log.27Nov18.meam.g++.1 deleted file mode 100644 index 502d919923..0000000000 --- a/examples/meam/log.27Nov18.meam.g++.1 +++ /dev/null @@ -1,96 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Test of MEAM potential for SiC system - -units metal -boundary p p p - -atom_style atomic - -read_data data.meam - orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 128 atoms - -pair_style meam -WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) -pair_coeff * * library.meam Si C SiC.meam Si C -Reading potential file library.meam with DATE: 2012-06-29 -Reading potential file SiC.meam with DATE: 2007-06-11 - -neighbor 0.3 bin -neigh_modify delay 10 - -fix 1 all nve -thermo 10 -timestep 0.001 - -#dump 1 all atom 50 dump.meam - -#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Si C - -#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Si C - -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.3 - ghost atom cutoff = 4.3 - binsize = 2.15, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 8.103 | 8.103 | 8.103 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -636.38121 0 -636.38121 -76571.819 - 10 1807.8862 -666.21959 0 -636.54126 -150571.49 - 20 1932.4467 -668.2581 0 -636.53498 -120223.52 - 30 1951.3652 -668.58139 0 -636.54771 -100508.4 - 40 2172.5974 -672.22715 0 -636.5617 -110753.34 - 50 2056.9149 -670.33108 0 -636.56468 -105418.07 - 60 1947.9564 -668.52788 0 -636.55015 -111413.04 - 70 1994.7712 -669.28849 0 -636.54225 -109645.76 - 80 2126.0903 -671.43755 0 -636.53557 -97475.831 - 90 2065.755 -670.4349 0 -636.52338 -95858.837 - 100 2051.4553 -670.20799 0 -636.53122 -107068.9 -Loop time of 0.0545483 on 1 procs for 100 steps with 128 atoms - -Performance: 158.392 ns/day, 0.152 hours/ns, 1833.239 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.050821 | 0.050821 | 0.050821 | 0.0 | 93.17 -Neigh | 0.0026484 | 0.0026484 | 0.0026484 | 0.0 | 4.86 -Comm | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 1.18 -Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.21 -Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.39 -Other | | 0.0001101 | | | 0.20 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 543 ave 543 max 543 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1526 ave 1526 max 1526 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 3052 ave 3052 max 3052 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3052 -Ave neighs/atom = 23.8438 -Neighbor list builds = 10 -Dangerous builds = 10 -Total wall time: 0:00:00 diff --git a/examples/meam/log.27Nov18.meam.g++.4 b/examples/meam/log.27Nov18.meam.g++.4 deleted file mode 100644 index d02591e122..0000000000 --- a/examples/meam/log.27Nov18.meam.g++.4 +++ /dev/null @@ -1,96 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Test of MEAM potential for SiC system - -units metal -boundary p p p - -atom_style atomic - -read_data data.meam - orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 128 atoms - -pair_style meam -WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) -pair_coeff * * library.meam Si C SiC.meam Si C -Reading potential file library.meam with DATE: 2012-06-29 -Reading potential file SiC.meam with DATE: 2007-06-11 - -neighbor 0.3 bin -neigh_modify delay 10 - -fix 1 all nve -thermo 10 -timestep 0.001 - -#dump 1 all atom 50 dump.meam - -#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Si C - -#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Si C - -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.3 - ghost atom cutoff = 4.3 - binsize = 2.15, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 8.024 | 8.026 | 8.027 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -636.38121 0 -636.38121 -76571.819 - 10 1807.8862 -666.21959 0 -636.54126 -150571.49 - 20 1932.4467 -668.2581 0 -636.53498 -120223.52 - 30 1951.3652 -668.58139 0 -636.54771 -100508.4 - 40 2172.5974 -672.22715 0 -636.5617 -110753.34 - 50 2056.9149 -670.33108 0 -636.56468 -105418.07 - 60 1947.9564 -668.52788 0 -636.55015 -111413.04 - 70 1994.7712 -669.28849 0 -636.54225 -109645.76 - 80 2126.0903 -671.43755 0 -636.53557 -97475.831 - 90 2065.755 -670.4349 0 -636.52338 -95858.837 - 100 2051.4553 -670.20799 0 -636.53122 -107068.9 -Loop time of 0.023721 on 4 procs for 100 steps with 128 atoms - -Performance: 364.234 ns/day, 0.066 hours/ns, 4215.667 timesteps/s -95.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.019888 | 0.020242 | 0.020626 | 0.2 | 85.33 -Neigh | 0.00071859 | 0.00076133 | 0.00082922 | 0.0 | 3.21 -Comm | 0.0019681 | 0.0022618 | 0.002651 | 0.5 | 9.53 -Output | 0.00018048 | 0.0002225 | 0.00034213 | 0.0 | 0.94 -Modify | 8.2016e-05 | 8.6308e-05 | 9.203e-05 | 0.0 | 0.36 -Other | | 0.000147 | | | 0.62 - -Nlocal: 32 ave 36 max 30 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 293.75 ave 305 max 285 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 381.5 ave 413 max 334 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -FullNghs: 763 ave 866 max 678 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 3052 -Ave neighs/atom = 23.8438 -Neighbor list builds = 10 -Dangerous builds = 10 -Total wall time: 0:00:00 diff --git a/examples/meam/log.27Nov18.meam.shear.g++.1 b/examples/meam/log.27Nov18.meam.shear.g++.1 deleted file mode 100644 index 8eab38bc70..0000000000 --- a/examples/meam/log.27Nov18.meam.shear.g++.1 +++ /dev/null @@ -1,209 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# 3d metal shear simulation - -units metal -boundary s s p - -atom_style atomic -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 16.0 0 10.0 0 2.828427 -create_box 3 box -Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) - 1 by 1 by 1 MPI processor grid - -lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 -Lattice spacing in x,y,z = 3.52 4.97803 4.97803 -create_atoms 1 box -Created 1912 atoms - Time spent = 0.0007267 secs - -pair_style meam -WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) -pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 -Reading potential file library.meam with DATE: 2012-06-29 -Reading potential file Ni.meam with DATE: 2007-06-11 - -neighbor 0.3 bin -neigh_modify delay 5 - -region lower block INF INF INF 0.9 INF INF -region upper block INF INF 6.1 INF INF INF -group lower region lower -264 atoms in group lower -group upper region upper -264 atoms in group upper -group boundary union lower upper -528 atoms in group boundary -group mobile subtract all boundary -1384 atoms in group mobile - -set group lower type 2 - 264 settings made for type -set group upper type 3 - 264 settings made for type - -# void - -#region void cylinder z 8 5 2.5 INF INF -#delete_atoms region void - -# temp controllers - -compute new3d mobile temp -compute new2d mobile temp/partial 0 1 1 - -# equilibrate - -velocity mobile create 300.0 5812775 temp new3d -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 - -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new3d - -thermo 25 -thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) - -timestep 0.001 -run 100 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.3 - ghost atom cutoff = 4.3 - binsize = 2.15, bins = 27 17 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 9.788 | 9.788 | 9.788 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02 - 25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02 - 50 300 -8149.7654 0 -8096.1353 10633.141 19684.382 - 75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745 - 100 300 -8173.6884 0 -8120.0584 5952.521 19886.589 -Loop time of 0.894544 on 1 procs for 100 steps with 1912 atoms - -Performance: 9.659 ns/day, 2.485 hours/ns, 111.789 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.87012 | 0.87012 | 0.87012 | 0.0 | 97.27 -Neigh | 0.01798 | 0.01798 | 0.01798 | 0.0 | 2.01 -Comm | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.18 -Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 -Modify | 0.0035381 | 0.0035381 | 0.0035381 | 0.0 | 0.40 -Other | | 0.001176 | | | 0.13 - -Nlocal: 1912 ave 1912 max 1912 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1672 ave 1672 max 1672 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 23806 ave 23806 max 23806 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 47612 ave 47612 max 47612 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 47612 -Ave neighs/atom = 24.9017 -Neighbor list builds = 5 -Dangerous builds = 0 - -# shear - -velocity upper set 1.0 0 0 -velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes - -unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new2d - -#dump 1 all atom 500 dump.meam.shear - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 -#dump_modify 2 pad 4 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 -#dump_modify 3 pad 4 - -thermo 100 -thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) - -reset_timestep 0 -run 3000 -Per MPI rank memory allocation (min/avg/max) = 9.964 | 9.964 | 9.964 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300.39988 -8173.6884 0 -8137.8874 4992.9811 19894.297 - 100 292.06374 -8177.7096 0 -8142.9021 2568.3762 19871.53 - 200 306.69894 -8177.1357 0 -8140.584 874.24259 20047.24 - 300 295.68229 -8172.9213 0 -8137.6825 -1049.0836 20091.759 - 400 308.99958 -8169.6355 0 -8132.8096 -1785.9335 20121.698 - 500 303.85723 -8163.984 0 -8127.7709 -150.56268 20183.813 - 600 300 -8157.7632 0 -8122.0099 1492.5742 20279.887 - 700 300 -8148.1328 0 -8112.3794 3506.9234 20435.302 - 800 300 -8139.1821 0 -8103.4288 3628.3957 20509.519 - 900 305.03425 -8126.7734 0 -8090.4201 5316.2206 20638.992 - 1000 304.00321 -8112.1616 0 -8075.9311 7441.9638 20767.243 - 1100 304.14041 -8096.5041 0 -8060.2573 9646.6972 20888.167 - 1200 302.78454 -8080.5931 0 -8044.5079 11516.208 20995.917 - 1300 308.67064 -8061.6724 0 -8024.8857 11496.471 21130.013 - 1400 309.82994 -8046.27 0 -8009.3451 12926.819 21247.271 - 1500 300 -8035.0317 0 -7999.2784 15346.797 21370.637 - 1600 300 -8030.6636 0 -7994.9102 14803.43 21496.446 - 1700 300 -8024.4819 0 -7988.7286 13175.257 21611.262 - 1800 300 -8022.8531 0 -7987.0998 10315.63 21743.178 - 1900 300 -8028.4095 0 -7992.6561 6882.0635 21855.551 - 2000 300 -8036.9005 0 -8001.1472 3508.9237 21983.802 - 2100 300 -8037.8224 0 -8002.0691 2724.0594 22112.054 - 2200 306.93248 -8035.3297 0 -7998.7501 4400.6008 22228.091 - 2300 306.24125 -8036.748 0 -8000.2508 6075.0546 22352.678 - 2400 300 -8038.8534 0 -8003.1 8701.8498 22465.051 - 2500 308.34129 -8034.0796 0 -7997.3322 10977.68 22600.632 - 2600 299.70072 -8028.8815 0 -7993.1638 15468.97 22715.447 - 2700 298.78276 -8019.1655 0 -7983.5572 18076.132 22844.921 - 2800 305.57845 -8014.3542 0 -7977.936 17573.035 22962.179 - 2900 300 -8015.7677 0 -7980.0144 13461.463 23087.988 - 3000 300 -8010.5908 0 -7974.8375 9333.4855 23199.139 -Loop time of 29.4592 on 1 procs for 3000 steps with 1912 atoms - -Performance: 8.799 ns/day, 2.728 hours/ns, 101.836 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 28.489 | 28.489 | 28.489 | 0.0 | 96.71 -Neigh | 0.77356 | 0.77356 | 0.77356 | 0.0 | 2.63 -Comm | 0.052517 | 0.052517 | 0.052517 | 0.0 | 0.18 -Output | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.00 -Modify | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.37 -Other | | 0.03525 | | | 0.12 - -Nlocal: 1912 ave 1912 max 1912 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1668 ave 1668 max 1668 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 23391 ave 23391 max 23391 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 46782 ave 46782 max 46782 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 46782 -Ave neighs/atom = 24.4676 -Neighbor list builds = 219 -Dangerous builds = 0 -Total wall time: 0:00:30 diff --git a/examples/meam/log.27Nov18.meam.shear.g++.4 b/examples/meam/log.27Nov18.meam.shear.g++.4 deleted file mode 100644 index 708e470925..0000000000 --- a/examples/meam/log.27Nov18.meam.shear.g++.4 +++ /dev/null @@ -1,209 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# 3d metal shear simulation - -units metal -boundary s s p - -atom_style atomic -lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 -region box block 0 16.0 0 10.0 0 2.828427 -create_box 3 box -Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) - 2 by 2 by 1 MPI processor grid - -lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 -Lattice spacing in x,y,z = 3.52 4.97803 4.97803 -create_atoms 1 box -Created 1912 atoms - Time spent = 0.000408649 secs - -pair_style meam -WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) -pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 -Reading potential file library.meam with DATE: 2012-06-29 -Reading potential file Ni.meam with DATE: 2007-06-11 - -neighbor 0.3 bin -neigh_modify delay 5 - -region lower block INF INF INF 0.9 INF INF -region upper block INF INF 6.1 INF INF INF -group lower region lower -264 atoms in group lower -group upper region upper -264 atoms in group upper -group boundary union lower upper -528 atoms in group boundary -group mobile subtract all boundary -1384 atoms in group mobile - -set group lower type 2 - 264 settings made for type -set group upper type 3 - 264 settings made for type - -# void - -#region void cylinder z 8 5 2.5 INF INF -#delete_atoms region void - -# temp controllers - -compute new3d mobile temp -compute new2d mobile temp/partial 0 1 1 - -# equilibrate - -velocity mobile create 300.0 5812775 temp new3d -fix 1 all nve -fix 2 boundary setforce 0.0 0.0 0.0 - -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new3d - -thermo 25 -thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) - -timestep 0.001 -run 100 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.3 - ghost atom cutoff = 4.3 - binsize = 2.15, bins = 27 17 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair meam, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair meam, perpetual, half/full from (1) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.957 | 8.959 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02 - 25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02 - 50 300 -8150.0685 0 -8096.4384 10317.407 19685.743 - 75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814 - 100 300 -8176.5141 0 -8122.884 4162.2559 19873.327 -Loop time of 0.263516 on 4 procs for 100 steps with 1912 atoms - -Performance: 32.787 ns/day, 0.732 hours/ns, 379.483 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.24401 | 0.2486 | 0.25128 | 0.6 | 94.34 -Neigh | 0.0046518 | 0.0047416 | 0.0048261 | 0.1 | 1.80 -Comm | 0.0054512 | 0.0082117 | 0.012793 | 3.1 | 3.12 -Output | 0.00010562 | 0.00013095 | 0.00019932 | 0.0 | 0.05 -Modify | 0.0010016 | 0.0010275 | 0.0010595 | 0.1 | 0.39 -Other | | 0.0008045 | | | 0.31 - -Nlocal: 478 ave 492 max 465 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 809 ave 822 max 795 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Neighs: 5916 ave 6133 max 5658 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -FullNghs: 11832 ave 12277 max 11299 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 47328 -Ave neighs/atom = 24.7531 -Neighbor list builds = 5 -Dangerous builds = 0 - -# shear - -velocity upper set 1.0 0 0 -velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes - -unfix 3 -fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 -fix_modify 3 temp new2d - -#dump 1 all atom 500 dump.meam.shear - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 -#dump_modify 2 pad 4 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 -#dump_modify 3 pad 4 - -thermo 100 -thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) - -reset_timestep 0 -run 3000 -Per MPI rank memory allocation (min/avg/max) = 8.999 | 9.002 | 9.005 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 295.32113 -8176.5141 0 -8141.3183 3169.3113 19886.93 - 100 292.00251 -8176.5358 0 -8141.7356 -825.04802 19918.765 - 200 306.11682 -8176.7719 0 -8140.2895 -1370.6886 19948.877 - 300 300 -8172.6262 0 -8136.8729 -1735.9765 20085.714 - 400 306.88489 -8168.435 0 -8131.8611 -933.02058 20117.012 - 500 308.99003 -8166.2906 0 -8129.4658 -1049.3138 20198.256 - 600 304.23435 -8158.0946 0 -8121.8366 583.93595 20328.848 - 700 296.44479 -8149.7914 0 -8114.4618 1985.4155 20421.046 - 800 307.75738 -8139.1649 0 -8102.487 4319.078 20513.183 - 900 304.61422 -8126.9246 0 -8090.6214 6654.0962 20640.213 - 1000 300 -8113.8464 0 -8078.0931 7760.1237 20768.465 - 1100 300.17873 -8097.7469 0 -8061.9722 8438.1259 20874.731 - 1200 306.01441 -8083.3367 0 -8046.8665 10835.588 20994.432 - 1300 300 -8067.022 0 -8031.2687 11216.061 21126.348 - 1400 300 -8053.223 0 -8017.4696 10570.211 21253.378 - 1500 300 -8043.4848 0 -8007.7314 11360.762 21375.523 - 1600 300 -8034.6201 0 -7998.8667 11371.282 21498.889 - 1700 300 -8028.6797 0 -7992.9263 9596.8454 21613.705 - 1800 300 -8033.0802 0 -7997.3268 8767.8176 21743.178 - 1900 303.23288 -8035.1821 0 -7999.0434 8065.2879 21859.215 - 2000 300 -8025.0795 0 -7989.3262 9321.8098 21980.138 - 2100 300 -8041.3621 0 -8005.6088 6674.2623 22108.39 - 2200 300 -8039.7261 0 -8003.9727 7548.8847 22225.648 - 2300 300 -8052.3497 0 -8016.5964 8936.4935 22352.678 - 2400 300 -8049.395 0 -8013.6416 12633.909 22476.044 - 2500 308.48099 -8039.9448 0 -8003.1807 16242.081 22593.303 - 2600 300 -8032.1953 0 -7996.442 18386.669 22722.776 - 2700 303.49413 -8027.6563 0 -7991.4865 14415.581 22829.042 - 2800 304.13476 -8017.3394 0 -7981.0933 7457.1076 22953.629 - 2900 300 -8010.3658 0 -7974.6124 2815.5155 23074.552 - 3000 309.49253 -7999.74 0 -7962.8553 756.7511 23210.132 -Loop time of 8.57528 on 4 procs for 3000 steps with 1912 atoms - -Performance: 30.226 ns/day, 0.794 hours/ns, 349.843 timesteps/s -98.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 8.0046 | 8.0451 | 8.1075 | 1.5 | 93.82 -Neigh | 0.20142 | 0.20699 | 0.21469 | 1.2 | 2.41 -Comm | 0.1972 | 0.2657 | 0.312 | 9.3 | 3.10 -Output | 0.00087762 | 0.0015897 | 0.0037148 | 3.1 | 0.02 -Modify | 0.030267 | 0.031624 | 0.032929 | 0.7 | 0.37 -Other | | 0.02427 | | | 0.28 - -Nlocal: 478 ave 507 max 447 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 799.75 ave 842 max 763 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 5806.5 ave 6097 max 5507 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -FullNghs: 11613 ave 12159 max 11039 min -Histogram: 1 0 1 0 0 0 0 1 0 1 - -Total # of neighbors = 46452 -Ave neighs/atom = 24.295 -Neighbor list builds = 224 -Dangerous builds = 0 -Total wall time: 0:00:08 diff --git a/examples/reax/README b/examples/reax/README index fe9d33df94..e839f0ea99 100644 --- a/examples/reax/README +++ b/examples/reax/README @@ -1,12 +1,8 @@ This directory contains input files for two short ReaxFF simulations (RDX and TATB crystals) using the ReaxFF parameterization developed for nitramines. The parameter file ffield.reax is the same as that in -subdirectory RDX (see below). Input files for both pair_style reax and -pair_style reax/c are provided. - -In addition, each subdirectory contains validated parameter files for -a particular published version of ReaxFF. In all cases, the examples -use pair_style reax/c. +subdirectory RDX (see below). In addition, each subdirectory contains +validated parameter files for a particular published version of ReaxFF. Disclaimer: Using these force fields for systems they have not been explicitly trained against may produce unrealistic results. Please diff --git a/examples/reax/in.reax.rdx b/examples/reax/in.reaxc.rdx-shielded similarity index 68% rename from examples/reax/in.reax.rdx rename to examples/reax/in.reaxc.rdx-shielded index 768b8e4546..3354b92eab 100644 --- a/examples/reax/in.reax.rdx +++ b/examples/reax/in.reaxc.rdx-shielded @@ -1,16 +1,15 @@ # ReaxFF potential for RDX system +# this run is equivalent to reax/in.reax.rdx units real atom_style charge read_data data.rdx -# reax args: hbcut hbnewflag tripflag precision +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax C H O N -pair_style reax 6.0 1 1 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax +compute reax all pair reax/c variable eb equal c_reax[1] variable ea equal c_reax[2] @@ -31,15 +30,16 @@ neighbor 2.5 bin neigh_modify every 10 delay 0 check no fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c thermo 10 -thermo_style custom step temp epair etotal press & - v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb & - v_et v_eco v_ew v_ep v_efi v_eqeq +thermo_style custom step temp epair etotal press & + v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & + v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq timestep 1.0 -#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs +#dump 1 all atom 10 dump.reaxc.rdx #dump 2 all image 25 image.*.jpg type type & # axes yes 0.8 0.02 view 60 -30 diff --git a/examples/reax/in.reax.tatb b/examples/reax/in.reaxc.tatb-shielded similarity index 72% rename from examples/reax/in.reax.tatb rename to examples/reax/in.reaxc.tatb-shielded index a9a4cd9e5e..2ff4d34f7a 100644 --- a/examples/reax/in.reax.tatb +++ b/examples/reax/in.reaxc.tatb-shielded @@ -1,15 +1,15 @@ # ReaxFF potential for TATB system +# this run is equivalent to reax/in.reax.tatb, units real atom_style charge read_data data.tatb -# reax args: hbcut hbnewflag tripflag precision -pair_style reax 6.0 1 1 1.0e-6 -pair_coeff * * ffield.reax 1 2 3 4 +pair_style reax/c control.reax_c.tatb +pair_coeff * * ffield.reax C H O N -compute reax all pair reax +compute reax all pair reax/c variable eb equal c_reax[1] variable ea equal c_reax[2] @@ -30,6 +30,8 @@ neighbor 2.5 bin neigh_modify delay 0 every 5 check no fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c +fix 4 all reax/c/bonds 5 bonds.reaxc thermo 5 thermo_style custom step temp epair etotal press & @@ -38,7 +40,7 @@ thermo_style custom step temp epair etotal press & timestep 0.0625 -#dump 1 all custom 100 dump.reax.tatb id type q x y z +#dump 1 all custom 100 dump.reaxc.tatb id type q x y z #dump 2 all image 5 image.*.jpg type type & # axes yes 0.8 0.02 view 60 -30 @@ -48,6 +50,6 @@ timestep 0.0625 # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 -fix 2 all reax/bonds 25 bonds.reax.tatb +fix 3 all reax/c/species 1 5 5 species.tatb run 25 diff --git a/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.1 b/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.1 new file mode 100644 index 0000000000..9e991a5d6e --- /dev/null +++ b/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.1 @@ -0,0 +1,116 @@ +LAMMPS (4 Jan 2019) +# ReaxFF potential for RDX system +# this run is equivalent to reax/in.reax.rdx + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxc.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.54 | 15.54 | 15.54 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79939 0 168.88404 + 10 1288.6115 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.60722 0.2017796 0 54.629557 3.1252289 -77.7067 0 14.933901 -5.8108542 843.92073 -180.43321 0 107.75934 + 20 538.95832 -1942.7037 -1910.5731 -10725.665 -2803.7395 7.9078296 0.077926657 0 81.61005 0.22951928 -57.5571 0 30.331204 -10.178049 878.99014 -159.69088 0 89.31512 + 30 463.09535 -1933.5765 -1905.9685 -33255.521 -2749.8591 -8.0154561 0.027628873 0 81.62739 0.11972409 -50.262289 0 20.820315 -9.6327029 851.88723 -149.49502 0 79.205749 + 40 885.49232 -1958.9126 -1906.1229 -4814.704 -2795.644 9.1506683 0.13747502 0 70.947988 0.2436053 -57.862679 0 19.076499 -11.141216 873.73896 -159.99392 0 92.434085 + 50 861.16622 -1954.4599 -1903.1204 -1896.7878 -2784.8448 3.8269901 0.15793272 0 79.851828 3.3492155 -78.066128 0 32.628996 -7.9565333 872.81832 -190.98567 0 114.75995 + 60 1167.7852 -1971.843 -1902.2241 -3482.6875 -2705.8632 -17.121673 0.22749075 0 44.507672 7.856086 -74.788945 0 16.256491 -4.6046463 835.83056 -188.33693 0 114.19414 + 70 1439.997 -1989.3024 -1903.4553 23845.434 -2890.7895 31.958869 0.26671726 0 85.758681 3.1803462 -71.002898 0 24.35711 -10.311314 905.86781 -175.38471 0 106.79648 + 80 502.39629 -1930.7545 -1900.8035 -20356.384 -2703.8111 -18.66263 0.11286065 0 99.804114 2.0329076 -76.171338 0 19.23692 -6.2786691 826.47429 -166.03132 0 92.539464 + 90 749.08722 -1946.9837 -1902.3259 17798.557 -2863.7579 42.068808 0.24338058 0 96.181716 0.96183793 -69.955449 0 24.615308 -11.58277 903.68837 -190.13841 0 120.6914 + 100 1109.6997 -1968.5874 -1902.4313 -4490.2776 -2755.896 -7.1232734 0.21757686 0 61.806176 7.0827207 -75.645383 0 20.114879 -6.2371839 863.56324 -198.56967 0 122.09951 +Loop time of 0.657427 on 1 procs for 100 steps with 21 atoms + +Performance: 13.142 ns/day, 1.826 hours/ns, 152.108 timesteps/s +99.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.59308 | 0.59308 | 0.59308 | 0.0 | 90.21 +Neigh | 0.020665 | 0.020665 | 0.020665 | 0.0 | 3.14 +Comm | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.24 +Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06 +Modify | 0.04156 | 0.04156 | 0.04156 | 0.0 | 6.32 +Other | | 0.000154 | | | 0.02 + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1096 ave 1096 max 1096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1306 ave 1306 max 1306 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1306 +Ave neighs/atom = 62.1905 +Neighbor list builds = 10 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.4 b/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.4 new file mode 100644 index 0000000000..1492865c17 --- /dev/null +++ b/examples/reax/log.4Jan19.reaxc.rdx-shielded.g++.4 @@ -0,0 +1,116 @@ +LAMMPS (4 Jan 2019) +# ReaxFF potential for RDX system +# this run is equivalent to reax/in.reax.rdx + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxc.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Neighbor list info ... + update every 10 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.62 | 12.08 | 13.84 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -1884.3081 -1884.3081 27186.178 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79987 0 168.88452 + 10 1288.6116 -1989.6644 -1912.8422 -19456.355 -2734.6769 -15.60722 0.2017796 0 54.629559 3.1252284 -77.7067 0 14.933902 -5.8108544 843.92073 -180.43321 0 107.75934 + 20 538.95818 -1942.7037 -1910.5731 -10725.629 -2803.7394 7.9078295 0.077926694 0 81.61005 0.22951941 -57.557106 0 30.331206 -10.178049 878.9901 -159.68969 0 89.313929 + 30 463.09529 -1933.5765 -1905.9685 -33255.529 -2749.859 -8.0154758 0.027628845 0 81.627406 0.1197241 -50.26229 0 20.82031 -9.6327013 851.88715 -149.49497 0 79.205706 + 40 885.49462 -1958.9125 -1906.1227 -4814.6528 -2795.6439 9.1506212 0.13747486 0 70.94804 0.24360501 -57.862675 0 19.076509 -11.141214 873.7389 -159.99391 0 92.434076 + 50 861.16112 -1954.4601 -1903.121 -1896.6704 -2784.8452 3.8270543 0.15793292 0 79.851662 3.3492078 -78.066133 0 32.628979 -7.9565431 872.81857 -190.9857 0 114.75999 + 60 1167.7837 -1971.8434 -1902.2245 -3482.8961 -2705.8635 -17.121601 0.22749083 0 44.507696 7.8559922 -74.789025 0 16.256492 -4.6046625 835.83053 -188.33688 0 114.19412 + 70 1439.9917 -1989.3024 -1903.4555 23845.887 -2890.7894 31.958677 0.26671714 0 85.758424 3.1804092 -71.002955 0 24.357221 -10.311284 905.86805 -175.38496 0 106.7967 + 80 502.39695 -1930.7548 -1900.8039 -20356.331 -2703.8113 -18.662598 0.11286102 0 99.803743 2.0329429 -76.171299 0 19.236922 -6.2786652 826.4744 -166.03139 0 92.539525 + 90 749.08478 -1946.984 -1902.3264 17798.605 -2863.7581 42.068587 0.24338052 0 96.181622 0.96184063 -69.955519 0 24.615456 -11.582749 903.68853 -190.13827 0 120.69126 + 100 1109.6952 -1968.5879 -1902.4321 -4490.2728 -2755.8985 -7.1225966 0.21757682 0 61.805902 7.0826502 -75.64544 0 20.115369 -6.2372513 863.56451 -198.56956 0 122.09944 +Loop time of 0.634333 on 4 procs for 100 steps with 21 atoms + +Performance: 13.621 ns/day, 1.762 hours/ns, 157.646 timesteps/s +93.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.53395 | 0.5352 | 0.53805 | 0.2 | 84.37 +Neigh | 0.0088253 | 0.012023 | 0.016203 | 2.4 | 1.90 +Comm | 0.0051677 | 0.0081 | 0.0093861 | 1.9 | 1.28 +Output | 0.00049353 | 0.00054371 | 0.00058222 | 0.0 | 0.09 +Modify | 0.074155 | 0.078299 | 0.081472 | 0.9 | 12.34 +Other | | 0.0001715 | | | 0.03 + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 298.75 ave 822 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +FullNghs: 326.5 ave 927 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1306 +Ave neighs/atom = 62.1905 +Neighbor list builds = 10 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.1 b/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.1 new file mode 100644 index 0000000000..86dc1c323a --- /dev/null +++ b/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.1 @@ -0,0 +1,114 @@ +LAMMPS (4 Jan 2019) +# ReaxFF potential for TATB system +# this run is equivalent to reax/in.reax.tatb, + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + +pair_style reax/c control.reax_c.tatb +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c +fix 4 all reax/c/bonds 5 bonds.reaxc + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxc.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reax/c/species 1 5 5 species.tatb + +run 25 +Neighbor list info ... + update every 5 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 169.6 | 169.6 | 169.6 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -44760.998 -44760.998 7827.7879 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6394 0 6391.0274 + 5 0.61603942 -44761.698 -44760.994 8934.628 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.193 0 6388.6691 + 10 2.3525549 -44763.227 -44760.541 12288.614 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9684 0 6381.7061 + 15 4.9013311 -44766.36 -44760.764 17716.982 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2449 0 6370.4111 + 20 7.8294673 -44769.686 -44760.747 25205.558 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5142 0 6355.2654 + 25 10.697904 -44772.904 -44760.691 34232.821 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3541 0 6336.8349 +Loop time of 7.80985 on 1 procs for 25 steps with 384 atoms + +Performance: 0.017 ns/day, 1388.418 hours/ns, 3.201 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.003 | 5.003 | 5.003 | 0.0 | 64.06 +Neigh | 1.1164 | 1.1164 | 1.1164 | 0.0 | 14.29 +Comm | 0.0065806 | 0.0065806 | 0.0065806 | 0.0 | 0.08 +Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 +Modify | 1.6831 | 1.6831 | 1.6831 | 0.0 | 21.55 +Other | | 0.0004976 | | | 0.01 + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286828 ave 286828 max 286828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 336304 ave 336304 max 336304 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 336304 +Ave neighs/atom = 875.792 +Neighbor list builds = 5 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:08 diff --git a/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.4 b/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.4 new file mode 100644 index 0000000000..7dc9867f5a --- /dev/null +++ b/examples/reax/log.4Jan19.reaxc.tatb-shielded.g++.4 @@ -0,0 +1,114 @@ +LAMMPS (4 Jan 2019) +# ReaxFF potential for TATB system +# this run is equivalent to reax/in.reax.tatb, + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 384 atoms + +pair_style reax/c control.reax_c.tatb +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c +fix 4 all reax/c/bonds 5 bonds.reaxc + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxc.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reax/c/species 1 5 5 species.tatb + +run 25 +Neighbor list info ... + update every 5 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 113 | 113 | 113 Mbytes +Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + 0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0277 + 5 0.61603968 -44761.698 -44760.994 8934.6336 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1906 0 6388.6666 + 10 2.3525543 -44763.227 -44760.541 12288.588 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9756 0 6381.7133 + 15 4.9013233 -44766.36 -44760.764 17716.934 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2627 0 6370.4289 + 20 7.8294615 -44769.686 -44760.747 25205.586 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.4958 0 6355.2471 + 25 10.697919 -44772.904 -44760.691 34232.898 -61069.308 490.25887 4.7163736 0 1570.7397 20.181347 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3285 0 6336.8093 +Loop time of 4.34178 on 4 procs for 25 steps with 384 atoms + +Performance: 0.031 ns/day, 771.872 hours/ns, 5.758 timesteps/s +96.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.1756 | 3.1763 | 3.1771 | 0.0 | 73.16 +Neigh | 0.58917 | 0.59661 | 0.6035 | 0.9 | 13.74 +Comm | 0.0088837 | 0.010178 | 0.011116 | 0.8 | 0.23 +Output | 0.00036407 | 0.0019013 | 0.003552 | 2.7 | 0.04 +Modify | 0.54882 | 0.55637 | 0.56413 | 0.8 | 12.81 +Other | | 0.0004123 | | | 0.01 + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79754 ave 79754 max 79754 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 84076 ave 84076 max 84076 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 336304 +Ave neighs/atom = 875.792 +Neighbor list builds = 5 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/reax/log.8March18.reax.rdx.g++.1 b/examples/reax/log.8March18.reax.rdx.g++.1 deleted file mode 100644 index c2edc5d51f..0000000000 --- a/examples/reax/log.8March18.reax.rdx.g++.1 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - -# reax args: hbcut hbnewflag tripflag precision - -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair reax, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.278 | 3.278 | 3.278 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1885.1269 -1885.1269 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79973 0 168.8842 - 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.02023 3.1070523 -77.710916 0 14.963568 -5.8082203 843.41939 -180.17724 0 107.5115 - 20 516.83079 -1941.677 -1910.8655 -12525.412 -2801.8626 7.410797 0.073134186 0 81.986983 0.2281551 -57.494871 0 30.656735 -10.102557 877.78695 -158.93385 0 88.574159 - 30 467.26411 -1940.978 -1913.1215 -35957.489 -2755.021 -6.9179958 0.049322453 0 78.853173 0.13604393 -51.653635 0 19.862871 -9.7098575 853.79334 -151.232 0 80.86177 - 40 647.45528 -1951.1994 -1912.6006 -5883.713 -2798.3556 17.334814 0.15102862 0 63.235117 0.18070924 -54.598957 0 17.325007 -12.052278 883.0167 -164.21335 0 96.777424 - 50 716.38088 -1949.4735 -1906.7656 5473.1969 -2800.9309 9.2056861 0.15413274 0 85.371466 3.2986127 -78.253597 0 34.861774 -8.553123 882.01431 -193.85254 0 117.21068 - 60 1175.2705 -1975.961 -1905.8958 -1939.4966 -2726.5816 -11.651996 0.24296786 0 48.320654 7.1799691 -75.363638 0 16.520127 -4.8869441 844.75401 -194.23297 0 119.73841 - 70 1156.701 -1975.3497 -1906.3916 24628.304 -2880.5225 25.652501 0.26894311 0 83.724852 7.1049152 -68.70096 0 24.750735 -8.6338267 911.20079 -183.40562 0 113.21047 - 80 840.23677 -1955.4769 -1905.3851 -17731.334 -2755.7299 -8.0167723 0.1386797 0 86.147417 2.2387319 -76.945843 0 23.595869 -7.260968 853.63487 -167.88288 0 94.603961 - 90 365.79122 -1926.4061 -1904.599 898.38479 -2842.1832 47.368107 0.23109002 0 92.288071 0.38031213 -61.361485 0 18.476336 -12.25546 900.24233 -186.48046 0 116.88827 - 100 801.32158 -1953.418 -1905.6462 -2417.6887 -2802.7247 4.6676477 0.18046575 0 76.729987 5.4177322 -77.102566 0 24.997175 -7.7554074 898.67337 -196.89114 0 120.38946 -Loop time of 0.463306 on 1 procs for 100 steps with 21 atoms - -Performance: 18.649 ns/day, 1.287 hours/ns, 215.840 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.46143 | 0.46143 | 0.46143 | 0.0 | 99.60 -Neigh | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.19 -Comm | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.09 -Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.07 -Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 -Other | | 0.000124 | | | 0.03 - -Nlocal: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1106 ave 1106 max 1106 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1106 -Ave neighs/atom = 52.6667 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reax.rdx.g++.4 b/examples/reax/log.8March18.reax.rdx.g++.4 deleted file mode 100644 index 9526e25661..0000000000 --- a/examples/reax/log.8March18.reax.rdx.g++.4 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx - orthogonal box = (35 35 35) to (48 48 48) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - -# reax args: hbcut hbnewflag tripflag precision - -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 1.0 - -#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair reax, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.262 | 3.36 | 3.647 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.88428 - 10 1281.7558 -1989.1322 -1912.7187 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082203 843.41939 -180.17724 0 107.51152 - 20 516.83079 -1941.677 -1910.8655 -12525.412 -2801.8626 7.410797 0.073134187 0 81.986983 0.2281551 -57.494871 0 30.656735 -10.102557 877.78695 -158.93385 0 88.574168 - 30 467.26411 -1940.978 -1913.1215 -35957.489 -2755.021 -6.9179959 0.049322449 0 78.853173 0.13604392 -51.653635 0 19.862871 -9.7098575 853.79334 -151.232 0 80.861765 - 40 647.45479 -1951.1995 -1912.6007 -5883.7199 -2798.3556 17.334805 0.15102868 0 63.235116 0.18070946 -54.59897 0 17.32501 -12.052277 883.0166 -164.21339 0 96.777473 - 50 716.37927 -1949.466 -1906.7582 5473.2486 -2800.9309 9.2056758 0.15413278 0 85.37143 3.2986099 -78.253596 0 34.861773 -8.5531243 882.01424 -193.85223 0 117.21791 - 60 1175.2698 -1975.9612 -1905.896 -1939.5206 -2726.5818 -11.651942 0.24296793 0 48.320679 7.1799538 -75.36365 0 16.520134 -4.8869515 844.75405 -194.23289 0 119.7383 - 70 1156.6963 -1975.3494 -1906.3915 24628.423 -2880.5221 25.65242 0.26894312 0 83.724787 7.1049615 -68.700925 0 24.750729 -8.6338123 911.2006 -183.40591 0 113.21091 - 80 840.238 -1955.4788 -1905.387 -17731.371 -2755.7301 -8.0167357 0.13868007 0 86.147246 2.2387405 -76.945868 0 23.595868 -7.2609697 853.6349 -167.88312 0 94.602512 - 90 365.78645 -1926.4072 -1904.6004 898.36945 -2842.1831 47.368307 0.23108998 0 92.288039 0.38031101 -61.361464 0 18.476388 -12.255481 900.24216 -186.48066 0 116.88716 - 100 801.31322 -1953.4165 -1905.6452 -2417.2041 -2802.7247 4.6678077 0.18046498 0 76.730367 5.4176812 -77.102592 0 24.9973 -7.7554425 898.6732 -196.89097 0 120.39043 -Loop time of 0.404551 on 4 procs for 100 steps with 21 atoms - -Performance: 21.357 ns/day, 1.124 hours/ns, 247.188 timesteps/s -97.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.2191 | 0.28038 | 0.39839 | 13.2 | 69.31 -Neigh | 5.8651e-05 | 0.00025928 | 0.00062203 | 0.0 | 0.06 -Comm | 0.0046599 | 0.12307 | 0.1845 | 19.9 | 30.42 -Output | 0.00055337 | 0.00062728 | 0.00071192 | 0.0 | 0.16 -Modify | 5.3167e-05 | 7.844e-05 | 0.00010109 | 0.0 | 0.02 -Other | | 0.0001363 | | | 0.03 - -Nlocal: 5.25 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.5 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 301.25 ave 827 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1205 -Ave neighs/atom = 57.381 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reax/log.8March18.reax.tatb.g++.1 b/examples/reax/log.8March18.reax.tatb.g++.1 deleted file mode 100644 index 53d77cd1da..0000000000 --- a/examples/reax/log.8March18.reax.tatb.g++.1 +++ /dev/null @@ -1,103 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 384 atoms - -# reax args: hbcut hbnewflag tripflag precision -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reax.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 2 all reax/bonds 25 bonds.reax.tatb - -run 25 -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair reax, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231 - 5 0.63682806 -44767.737 -44767.01 8391.5964 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.2728 0 6388.8127 - 10 2.4306958 -44769.409 -44766.634 11717.376 -61113.142 487.89093 4.7227063 0 1567.2936 20.705084 -274.37509 -1560.8546 252.87219 -655.43578 18850.19 -8731.0693 0 6381.7942 - 15 5.0590493 -44772.631 -44766.855 17125.067 -61103.34 489.28007 4.7214008 0 1566.4744 20.590604 -268.28962 -1566.5961 252.97781 -654.93836 18835.335 -8719.3013 0 6370.4551 - 20 8.067859 -44775.936 -44766.725 24620.627 -61088.791 490.42346 4.7193467 0 1565.5541 20.415031 -260.38512 -1574.1001 253.39805 -654.26837 18815.312 -8703.3748 0 6355.1614 - 25 10.975538 -44777.233 -44764.702 34381.173 -61068.889 490.53149 4.7164093 0 1566.5715 20.169755 -251.23109 -1582.8552 253.88696 -653.46042 18790.855 -8683.8691 0 6336.3409 -Loop time of 7.80129 on 1 procs for 25 steps with 384 atoms - -Performance: 0.017 ns/day, 1386.896 hours/ns, 3.205 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.7384 | 7.7384 | 7.7384 | 0.0 | 99.19 -Neigh | 0.058615 | 0.058615 | 0.058615 | 0.0 | 0.75 -Comm | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 0.03 -Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 -Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.02 -Other | | 0.0003309 | | | 0.00 - -Nlocal: 384 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286828 ave 286828 max 286828 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 286828 -Ave neighs/atom = 746.948 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:08 diff --git a/examples/reax/log.8March18.reax.tatb.g++.4 b/examples/reax/log.8March18.reax.tatb.g++.4 deleted file mode 100644 index e3acac9d0e..0000000000 --- a/examples/reax/log.8March18.reax.tatb.g++.4 +++ /dev/null @@ -1,103 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb - triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 384 atoms - -# reax args: hbcut hbnewflag tripflag precision -pair_style reax 6.0 1 1 1.0e-6 -WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) -pair_coeff * * ffield.reax 1 2 3 4 - -compute reax all pair reax - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reax.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 2 all reax/bonds 25 bonds.reax.tatb - -run 25 -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair reax, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.402 | 4.402 | 4.402 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq - 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231 - 5 0.63682727 -44767.816 -44767.089 8391.1708 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3973 0 6388.8581 - 10 2.4306941 -44769.405 -44766.63 11717.306 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.08 0 6381.8083 - 15 5.0590444 -44772.6 -44766.824 17125.207 -61103.34 489.28008 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.2653 0 6370.4505 - 20 8.0678523 -44775.983 -44766.772 24620.114 -61088.791 490.42348 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39804 -654.26837 18815.312 -8703.5228 0 6355.2629 - 25 10.975532 -44777.234 -44764.704 34381.065 -61068.889 490.53151 4.7164093 0 1566.5715 20.169755 -251.23111 -1582.8552 253.88696 -653.46042 18790.855 -8683.898 0 6336.3682 -Loop time of 3.74388 on 4 procs for 25 steps with 384 atoms - -Performance: 0.036 ns/day, 665.579 hours/ns, 6.678 timesteps/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.478 | 3.6025 | 3.7215 | 4.8 | 96.22 -Neigh | 0.012731 | 0.01299 | 0.013174 | 0.2 | 0.35 -Comm | 0.0073411 | 0.12653 | 0.25119 | 25.4 | 3.38 -Output | 0.00050354 | 0.00081849 | 0.0011628 | 0.0 | 0.02 -Modify | 0.00049281 | 0.00082356 | 0.001157 | 0.0 | 0.02 -Other | | 0.0002663 | | | 0.01 - -Nlocal: 96 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79754 ave 79754 max 79754 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 319016 -Ave neighs/atom = 830.771 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:03 diff --git a/examples/snap/Mo_Chen_PRM2017.snap b/examples/snap/Mo_Chen_PRM2017.snap deleted file mode 100644 index e5e5f3e180..0000000000 --- a/examples/snap/Mo_Chen_PRM2017.snap +++ /dev/null @@ -1,7 +0,0 @@ - -# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017) -# Generated by Materials Virtual Lab -# Definition of SNAP potential. -pair_style snap -pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo - diff --git a/examples/snap/Mo_Chen_PRM2017.snap b/examples/snap/Mo_Chen_PRM2017.snap new file mode 120000 index 0000000000..78422c66e2 --- /dev/null +++ b/examples/snap/Mo_Chen_PRM2017.snap @@ -0,0 +1 @@ +../../potentials/Mo_Chen_PRM2017.snap \ No newline at end of file diff --git a/examples/snap/Mo_Chen_PRM2017.snapcoeff b/examples/snap/Mo_Chen_PRM2017.snapcoeff deleted file mode 100644 index 577c45bd76..0000000000 --- a/examples/snap/Mo_Chen_PRM2017.snapcoeff +++ /dev/null @@ -1,35 +0,0 @@ -# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017) -# Generated by Materials Virtual Lab -1 31 -Mo 0.5 1 --17.2757958404 -0.00431015861472 -0.0657685117891 -0.477733335702 -0.0152688837211 -0.77559888196 -0.284846429566 -0.148804982644 -0.0573702179736 -0.19281989434 -0.323441703578 -0.101324335724 -0.0139639846514 --0.0324444749083 -0.0349797952779 -0.0613023441282 -0.0881078513046 -0.118716074611 -0.0069662975532 --0.0174658914685 --0.0178902177779 -0.0195993756659 -0.0719238160707 -0.0344832661036 --0.0358616891662 --0.0292380783172 --0.0334933909866 -0.00595462520243 -0.0754556638328 --0.000972545258845 --0.0100170422751 diff --git a/examples/snap/Mo_Chen_PRM2017.snapcoeff b/examples/snap/Mo_Chen_PRM2017.snapcoeff new file mode 120000 index 0000000000..b2dfa99a06 --- /dev/null +++ b/examples/snap/Mo_Chen_PRM2017.snapcoeff @@ -0,0 +1 @@ +../../potentials/Mo_Chen_PRM2017.snapcoeff \ No newline at end of file diff --git a/examples/snap/Mo_Chen_PRM2017.snapparam b/examples/snap/Mo_Chen_PRM2017.snapparam deleted file mode 100644 index e618bc1dd4..0000000000 --- a/examples/snap/Mo_Chen_PRM2017.snapparam +++ /dev/null @@ -1,4 +0,0 @@ -# DATE: 2017-09-18 CONTRIBUTOR: Chi Chen CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017) -# Generated by Materials Virtual Lab -rcutfac 4.615858 -twojmax 6 diff --git a/examples/snap/Mo_Chen_PRM2017.snapparam b/examples/snap/Mo_Chen_PRM2017.snapparam new file mode 120000 index 0000000000..b1dc628e01 --- /dev/null +++ b/examples/snap/Mo_Chen_PRM2017.snapparam @@ -0,0 +1 @@ +../../potentials/Mo_Chen_PRM2017.snapparam \ No newline at end of file diff --git a/examples/snap/Ta06A.snap b/examples/snap/Ta06A.snap deleted file mode 100644 index edcc002524..0000000000 --- a/examples/snap/Ta06A.snap +++ /dev/null @@ -1,17 +0,0 @@ -# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) - -# Definition of SNAP potential Ta_Cand06A -# Assumes 1 LAMMPS atom type - -variable zblcutinner equal 4 -variable zblcutouter equal 4.8 -variable zblz equal 73 - -# Specify hybrid with SNAP, ZBL - -pair_style hybrid/overlay & -zbl ${zblcutinner} ${zblcutouter} & -snap -pair_coeff 1 1 zbl ${zblz} ${zblz} -pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta - diff --git a/examples/snap/Ta06A.snap b/examples/snap/Ta06A.snap new file mode 120000 index 0000000000..cc26b99d64 --- /dev/null +++ b/examples/snap/Ta06A.snap @@ -0,0 +1 @@ +../../potentials/Ta06A.snap \ No newline at end of file diff --git a/examples/snap/Ta06A.snapcoeff b/examples/snap/Ta06A.snapcoeff deleted file mode 100644 index ad2dfa4bc5..0000000000 --- a/examples/snap/Ta06A.snapcoeff +++ /dev/null @@ -1,37 +0,0 @@ -# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) - -# LAMMPS SNAP coefficients for Ta_Cand06A - -1 31 -Ta 0.5 1 --2.92477 --0.01137 --0.00775 --0.04907 --0.15047 -0.09157 -0.05590 -0.05785 --0.11615 --0.17122 --0.10583 -0.03941 --0.11284 -0.03939 --0.07331 --0.06582 --0.09341 --0.10587 --0.15497 -0.04820 -0.00205 -0.00060 --0.04898 --0.05084 --0.03371 --0.01441 --0.01501 --0.00599 --0.06373 -0.03965 -0.01072 diff --git a/examples/snap/Ta06A.snapcoeff b/examples/snap/Ta06A.snapcoeff new file mode 120000 index 0000000000..311d582ec6 --- /dev/null +++ b/examples/snap/Ta06A.snapcoeff @@ -0,0 +1 @@ +../../potentials/Ta06A.snapcoeff \ No newline at end of file diff --git a/examples/snap/Ta06A.snapparam b/examples/snap/Ta06A.snapparam deleted file mode 100644 index 283629d658..0000000000 --- a/examples/snap/Ta06A.snapparam +++ /dev/null @@ -1,15 +0,0 @@ -# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) - -# LAMMPS SNAP parameters for Ta_Cand06A - -# required -rcutfac 4.67637 -twojmax 6 - -# optional - -rfac0 0.99363 -rmin0 0 -diagonalstyle 3 -bzeroflag 0 -quadraticflag 0 diff --git a/examples/snap/Ta06A.snapparam b/examples/snap/Ta06A.snapparam new file mode 120000 index 0000000000..e697069cba --- /dev/null +++ b/examples/snap/Ta06A.snapparam @@ -0,0 +1 @@ +../../potentials/Ta06A.snapparam \ No newline at end of file diff --git a/examples/snap/W_2940_2017_2.snap b/examples/snap/W_2940_2017_2.snap deleted file mode 100644 index 04b8d58094..0000000000 --- a/examples/snap/W_2940_2017_2.snap +++ /dev/null @@ -1,16 +0,0 @@ -# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph] -# -# Definition of SNAP+ZBL potential. -variable zblcutinner equal 4 -variable zblcutouter equal 4.8 -variable zblz equal 74 - -# Specify hybrid with SNAP and ZBL - -pair_style hybrid/overlay & -zbl ${zblcutinner} ${zblcutouter} & -snap -pair_coeff 1 1 zbl ${zblz} ${zblz} -pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W - -#Nomenclature on the snap files are Element_DakotaID_Year_Month diff --git a/examples/snap/W_2940_2017_2.snap b/examples/snap/W_2940_2017_2.snap new file mode 120000 index 0000000000..907ee91562 --- /dev/null +++ b/examples/snap/W_2940_2017_2.snap @@ -0,0 +1 @@ +../../potentials/W_2940_2017_2.snap \ No newline at end of file diff --git a/examples/snap/W_2940_2017_2.snapcoeff b/examples/snap/W_2940_2017_2.snapcoeff deleted file mode 100644 index dcfea3feaf..0000000000 --- a/examples/snap/W_2940_2017_2.snapcoeff +++ /dev/null @@ -1,62 +0,0 @@ -# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph] -# -# LAMMPS SNAP coefficients for W - -1 56 -W 0.5 1 - 0.781170857801 - -0.001794941735 - -0.016628679036 - -0.066625537037 - -0.073716343967 - -0.062913923923 - 0.032552694672 - -0.134901744419 - -0.075076334103 - -0.148558616547 - -0.140808831101 - -0.166749145704 - -0.047487675984 - -0.049892090603 - -0.032483739965 - -0.114766534860 - -0.106759718242 - -0.125894850485 - -0.103409735225 - -0.095247335447 - -0.061998736346 - -0.053895610976 - -0.010799734206 - -0.011644828900 - -0.028316826924 - 0.011176085541 - 0.064619474684 - -0.023886279996 - -0.004099224312 - -0.056084222496 - -0.035551497650 - -0.056678501024 - -0.004905851656 - -0.015701146162 - -0.008462280779 - 0.016429018676 - 0.032432633993 - -0.010805361272 - -0.014841893457 - 0.019414134562 - -0.008112452759 - -0.002700775447 - 0.007032887063 - -0.009706065042 - 0.008385967833 - 0.028606085876 - -0.007003591067 - 0.006467260152 - -0.006666986361 - 0.029243285316 - 0.002477673872 - -0.000199497504 - 0.004068954075 - 0.006036129972 - -0.013010633924 - -0.008314173699 diff --git a/examples/snap/W_2940_2017_2.snapcoeff b/examples/snap/W_2940_2017_2.snapcoeff new file mode 120000 index 0000000000..5eff37c936 --- /dev/null +++ b/examples/snap/W_2940_2017_2.snapcoeff @@ -0,0 +1 @@ +../../potentials/W_2940_2017_2.snapcoeff \ No newline at end of file diff --git a/examples/snap/W_2940_2017_2.snapparam b/examples/snap/W_2940_2017_2.snapparam deleted file mode 100644 index 27ab61a266..0000000000 --- a/examples/snap/W_2940_2017_2.snapparam +++ /dev/null @@ -1,13 +0,0 @@ -# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph] -# -# required -rcutfac 4.73442 -twojmax 8 - -# optional - -rfac0 0.99363 -rmin0 0 -diagonalstyle 3 -bzeroflag 0 -quadraticflag 0 diff --git a/examples/snap/W_2940_2017_2.snapparam b/examples/snap/W_2940_2017_2.snapparam new file mode 120000 index 0000000000..af9dec2e52 --- /dev/null +++ b/examples/snap/W_2940_2017_2.snapparam @@ -0,0 +1 @@ +../../potentials/W_2940_2017_2.snapparam \ No newline at end of file diff --git a/examples/snap/W_2940_2017_2_He_JW2013.snap b/examples/snap/W_2940_2017_2_He_JW2013.snap deleted file mode 100644 index cb70916ec4..0000000000 --- a/examples/snap/W_2940_2017_2_He_JW2013.snap +++ /dev/null @@ -1,17 +0,0 @@ -# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph] -# -# Definition of SNAP+ZBL+Tabulated potential. -variable zblcutinner equal 4 -variable zblcutouter equal 4.8 -variable zblz equal 74 - -# Specify hybrid with SNAP and ZBL - -pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000 -pair_coeff 1 1 zbl ${zblz} ${zblz} -pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL -pair_coeff 2 2 table 1 He_He_JW2013.table HeHe -pair_coeff 1 2 table 2 W_He_JW2013.table WHe -#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here -#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here. - diff --git a/examples/snap/W_2940_2017_2_He_JW2013.snap b/examples/snap/W_2940_2017_2_He_JW2013.snap new file mode 120000 index 0000000000..5e0f21ab3b --- /dev/null +++ b/examples/snap/W_2940_2017_2_He_JW2013.snap @@ -0,0 +1 @@ +../../potentials/W_2940_2017_2_He_JW2013.snap \ No newline at end of file diff --git a/lib/Install.py b/lib/Install.py index d30cbffcf1..d5c41f9ad0 100644 --- a/lib/Install.py +++ b/lib/Install.py @@ -1,26 +1,28 @@ #!/usr/bin/env python -# install.py tool to do a generic build of a library -# soft linked to by many of the lib/Install.py files -# used to automate the steps described in the corresponding lib/README +""" +Install.py tool to do a generic build of a library +soft linked to by many of the lib/Install.py files +used to automate the steps described in the corresponding lib/README +""" from __future__ import print_function -import sys,os,subprocess +import sys, os, subprocess +from argparse import ArgumentParser -# help message +sys.path.append('..') +from install_helpers import get_cpus, fullpath -help = """ +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") + +HELP = """ Syntax from src dir: make lib-libname args="-m machine -e suffix" Syntax from lib dir: python Install.py -m machine -e suffix libname = name of lib dir (e.g. atc, h5md, meam, poems, etc) specify -m and optionally -e, order does not matter - -m = peform a clean followed by "make -f Makefile.machine" - machine = suffix of a lib/Makefile.* file - -e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix - does not alter existing Makefile.machine - Examples: make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src @@ -28,48 +30,37 @@ make lib-colvars args="-m mpi" # build USER-COLVARS lib with same settings as i make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (using Intel Fortran) """ -# print error message or help +# parse and process arguments -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() +parser.add_argument("-m", "--machine", + help="suffix of a /Makefile.* file used for compiling this library") +parser.add_argument("-e", "--extramake", + help="set EXTRAMAKE variable in /Makefile. to Makefile.lammps.") -# parse args +args = parser.parse_args() -args = sys.argv[1:] -nargs = len(args) -if nargs == 0: error() +# print help message and exit, if neither build nor path options are given +if not args.machine and not args.extramake: + parser.print_help() + sys.exit(HELP) -machine = None -extraflag = 0 - -iarg = 0 -while iarg < nargs: - if args[iarg] == "-m": - if iarg+2 > nargs: error() - machine = args[iarg+1] - iarg += 2 - elif args[iarg] == "-e": - if iarg+2 > nargs: error() - extraflag = 1 - suffix = args[iarg+1] - iarg += 2 - else: error() +machine = args.machine +extraflag = not args.extramake +suffix = args.extramake # set lib from working dir -cwd = os.getcwd() +cwd = fullpath('.') lib = os.path.basename(cwd) # create Makefile.auto as copy of Makefile.machine # reset EXTRAMAKE if requested if not os.path.exists("Makefile.%s" % machine): - error("lib/%s/Makefile.%s does not exist" % (lib,machine)) + sys.exit("lib/%s/Makefile.%s does not exist" % (lib, machine)) -lines = open("Makefile.%s" % machine,'r').readlines() -fp = open("Makefile.auto",'w') +lines = open("Makefile.%s" % machine, 'r').readlines() +fp = open("Makefile.auto", 'w') has_extramake = False for line in lines: @@ -77,25 +68,27 @@ for line in lines: if len(words) == 3 and words[0] == "EXTRAMAKE" and words[1] == '=': has_extramake = True if extraflag: - line = line.replace(words[2],"Makefile.lammps.%s" % suffix) + line = line.replace(words[2], "Makefile.lammps.%s" % suffix) fp.write(line) fp.close() # make the library via Makefile.auto optionally with parallel make - -try: - import multiprocessing - n_cpus = multiprocessing.cpu_count() -except: - n_cpus = 1 +n_cpus = get_cpus() print("Building lib%s.a ..." % lib) cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus -txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT) -print(txt.decode('UTF-8')) +try: + txt = subprocess.check_output(cmd, shell=True, stderr=subprocess.STDOUT) + print(txt.decode('UTF-8')) +except subprocess.CalledProcessError as e: + print("Make failed with:\n %s" % e.output.decode('UTF-8')) + sys.exit(1) + +if os.path.exists("lib%s.a" % lib): + print("Build was successful") +else: + sys.exit("Build of lib/%s/lib%s.a was NOT successful" % (lib, lib)) -if os.path.exists("lib%s.a" % lib): print("Build was successful") -else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib)) if has_extramake and not os.path.exists("Makefile.lammps"): - print("lib/%s/Makefile.lammps was NOT created" % lib) + print("WARNING: lib/%s/Makefile.lammps was NOT created" % lib) diff --git a/lib/README b/lib/README index 12c27b2a39..d89490e202 100644 --- a/lib/README +++ b/lib/README @@ -33,8 +33,6 @@ kokkos Kokkos package for GPU and many-core acceleration from Kokkos development team (Sandia) linalg set of BLAS and LAPACK routines needed by USER-ATC package from Axel Kohlmeyer (Temple U) -meam modified embedded atom method (MEAM) potential, MEAM package - from Greg Wagner (Sandia) message client/server communication library via MPI, sockets, files from Steve Plimpton (Sandia) molfile hooks to VMD molfile plugins, used by the USER-MOLFILE package @@ -51,8 +49,6 @@ qmmm quantum mechanics/molecular mechanics coupling interface from Axel Kohlmeyer (Temple U) quip interface to QUIP/libAtoms framework, USER-QUIP package from Albert Bartok-Partay and Gabor Csanyi (U Cambridge) -reax ReaxFF potential, REAX package - from Adri van Duin (Penn State) and Aidan Thompson (Sandia) smd hooks to Eigen library, used by USER-SMD package from Georg Ganzenmueller (Ernst Mach Institute, Germany) voronoi hooks to the Voro++ library, used by compute voronoi/atom command diff --git a/lib/colvars/Install.py b/lib/colvars/Install.py index 030644ceb5..e481536768 100644 --- a/lib/colvars/Install.py +++ b/lib/colvars/Install.py @@ -4,6 +4,13 @@ from __future__ import print_function import sys,os,subprocess +sys.path.append('..') +from install_helpers import get_cpus + +from argparse import ArgumentParser + +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") # help message @@ -24,44 +31,33 @@ Examples: make lib-colvars args="-m mpi" # build COLVARS lib with default mpi compiler wrapper """ -# print error message or help - -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() - -# parse args - -args = sys.argv[1:] -nargs = len(args) -if nargs == 0: error() - -machine = None -extraflag = False - -iarg = 0 -while iarg < nargs: - if args[iarg] == "-m": - if iarg+2 > len(args): error() - machine = args[iarg+1] - iarg += 2 - elif args[iarg] == "-e": - if iarg+2 > len(args): error() - extraflag = True - suffix = args[iarg+1] - iarg += 2 - else: error() - # set lib from working dir cwd = os.getcwd() lib = os.path.basename(cwd) +# parse and process arguments + +parser.add_argument("-m", "--machine", + help="suffix of a /Makefile.* or of a src/MAKE/MACHINES/Makefile.* file used for compiling this library") +parser.add_argument("-e", "--extramake", + help="set EXTRAMAKE variable in /Makefile. to Makefile.lammps.") + +args = parser.parse_args() + +# print help message and exit, if neither build nor path options are given +if not args.machine and not args.extramake: + parser.print_help() + sys.exit(help) + +machine = args.machine +extraflag = args.extramake != None +suffix = args.extramake + def get_lammps_machine_flags(machine): """Parse Makefile.machine from LAMMPS, return dictionary of compiler flags""" if not os.path.exists("../../src/MAKE/MACHINES/Makefile.%s" % machine): - error("Cannot locate src/MAKE/MACHINES/Makefile.%s" % machine) + sys.exit("Cannot locate src/MAKE/MACHINES/Makefile.%s" % machine) lines = open("../../src/MAKE/MACHINES/Makefile.%s" % machine, 'r').readlines() machine_flags = {} @@ -107,7 +103,7 @@ if not os.path.exists("Makefile.%s" % machine): machine_flags = get_lammps_machine_flags(machine) gen_colvars_makefile_machine(machine, machine_flags) if not os.path.exists("Makefile.%s" % machine): - error("lib/%s/Makefile.%s does not exist" % (lib,machine)) + sys.exit("lib/%s/Makefile.%s does not exist" % (lib,machine)) # create Makefile.auto as copy of Makefile.machine # reset EXTRAMAKE if requested @@ -124,19 +120,18 @@ fp.close() # make the library via Makefile.auto optionally with parallel make -try: - import multiprocessing - n_cpus = multiprocessing.cpu_count() -except: - n_cpus = 1 +n_cpus = get_cpus() print("Building lib%s.a ..." % lib) -cmd = ["make -f Makefile.auto clean"] -print(subprocess.check_output(cmd, shell=True).decode('UTF-8')) -cmd = ["make -f Makefile.auto -j%d" % n_cpus] -print(subprocess.check_output(cmd, shell=True).decode('UTF-8')) +cmd = ["make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus] +try: + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True); + print(txt.decode('UTF-8')) +except subprocess.CalledProcessError as e: + print("Make failed with:\n %s" % e.output.decode('UTF-8')) + sys.exit(1) if os.path.exists("lib%s.a" % lib): print("Build was successful") -else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib)) +else: sys.exit("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib)) if not os.path.exists("Makefile.lammps"): print("lib/%s/Makefile.lammps was NOT created" % lib) diff --git a/lib/gpu/Install.py b/lib/gpu/Install.py index d1024c0085..d06a37567a 100644 --- a/lib/gpu/Install.py +++ b/lib/gpu/Install.py @@ -1,14 +1,23 @@ #!/usr/bin/env python -# Install.py tool to build the GPU library -# used to automate the steps described in the README file in this dir +""" +Install.py tool to build the GPU library +used to automate the steps described in the README file in this dir +""" from __future__ import print_function -import sys,os,subprocess +import sys, os, subprocess, shutil +from argparse import ArgumentParser + +sys.path.append('..') +from install_helpers import get_cpus + +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") # help message -help = """ +HELP = """ Syntax from src dir: make lib-gpu args="-m machine -h hdir -a arch -p precision -e esuffix -b -o osuffix" Syntax from lib dir: python Install.py -m machine -h hdir -a arch -p precision -e esuffix -b -o osuffix @@ -21,28 +30,8 @@ optionally uses Makefile.auto to build the GPU library -> libgpu.a and to copy a Makefile.lammps.esuffix -> Makefile.lammps optionally copies Makefile.auto to a new Makefile.osuffix - -m = use Makefile.machine as starting point, copy to Makefile.auto - default machine = linux - default for -h, -a, -p, -e settings are those in -m Makefile - -h = set CUDA_HOME variable in Makefile.auto to hdir - hdir = path to NVIDIA Cuda software, e.g. /usr/local/cuda - -a = set CUDA_ARCH variable in Makefile.auto to arch - use arch = sm_20 for Fermi (C2050/C2070, deprecated as of CUDA 8.0) - or GeForce GTX 580 or similar - use arch = sm_30 for Kepler (K10) - use arch = sm_35 for Kepler (K40) or GeForce GTX Titan or similar - use arch = sm_37 for Kepler (dual K80) - use arch = sm_60 for Pascal (P100) - use arch = sm_70 for Volta - -p = set CUDA_PRECISION variable in Makefile.auto to precision - use precision = double or mixed or single - -e = set EXTRAMAKE variable in Makefile.auto to Makefile.lammps.esuffix - -b = make the GPU library using Makefile.auto - first performs a "make clean" - then produces libgpu.a if successful - also copies EXTRAMAKE file -> Makefile.lammps - -e can set which Makefile.lammps.esuffix file is copied - -o = copy final Makefile.auto to Makefile.osuffix +See lib/gpu/README and the LAMMPS manual for more information +on which settings to use and how to build. Examples: @@ -51,74 +40,68 @@ make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk make lib-gpu args="-m mpi -a sm_35 -p single -o mpi.mixed -b" # create new Makefile.mpi.mixed, also build GPU lib with these settings """ -# print error message or help +# parse and process arguments -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() +parser.add_argument("-b", "--build", action="store_true", + help="build the GPU library from scratch from a customized Makefile.auto") +parser.add_argument("-m", "--machine", default='linux', + help="suffix of Makefile.machine used as base for customizing Makefile.auto") +parser.add_argument("-a", "--arch", default='sm_30', + choices=['sm_12', 'sm_13', 'sm_20', 'sm_21', 'sm_30', 'sm_35', 'sm_37', + 'sm_50', 'sm_52', 'sm_60', 'sm_61', 'sm_70', 'sm_75'], + help="set GPU architecture and instruction set (default: 'sm_30')") +parser.add_argument("-p", "--precision", default='mixed', choices=['single', 'mixed', 'double'], + help="set GPU kernel precision mode (default: mixed)") +parser.add_argument("-e", "--extramake", default='standard', + help="set EXTRAMAKE variable in Makefile.auto to Makefile.lammps.") +parser.add_argument("-c", "--cuda", + help="set CUDA_HOME variable in Makefile.auto. Will be used if $CUDA_HOME environment variable is not set") +parser.add_argument("-o", "--output", + help="if set, copy final Makefile.auto to Makefile. for later re-use") -# parse args +args = parser.parse_args() -args = sys.argv[1:] -nargs = len(args) -if nargs == 0: error() +# print help message and exit, if neither build nor output options are given +if not args.build and not args.output: + parser.print_help() + sys.exit(HELP) -isuffix = "linux" -hflag = aflag = pflag = eflag = 0 +hflag = 0 +eflag = 0 makeflag = 0 outflag = 0 -iarg = 0 -while iarg < nargs: - if args[iarg] == "-m": - if iarg+2 > nargs: error() - isuffix = args[iarg+1] - iarg += 2 - elif args[iarg] == "-h": - if iarg+2 > nargs: error() - hflag = 1 - hdir = args[iarg+1] - iarg += 2 - elif args[iarg] == "-a": - if iarg+2 > nargs: error() - aflag = 1 - arch = args[iarg+1] - iarg += 2 - elif args[iarg] == "-p": - if iarg+2 > nargs: error() - pflag = 1 - precision = args[iarg+1] - iarg += 2 - elif args[iarg] == "-e": - if iarg+2 > nargs: error() - eflag = 1 - lmpsuffix = args[iarg+1] - iarg += 2 - elif args[iarg] == "-b": - makeflag = 1 - iarg += 1 - elif args[iarg] == "-o": - if iarg+2 > nargs: error() - outflag = 1 - osuffix = args[iarg+1] - iarg += 2 - else: error() +if args.build: + makeflag = 1 -if pflag: - if precision == "double": precstr = "-D_DOUBLE_DOUBLE" - elif precision == "mixed": precstr = "-D_SINGLE_DOUBLE" - elif precision == "single": precstr = "-D_SINGLE_SINGLE" - else: error("Invalid precision setting") +isuffix = args.machine +arch = args.arch + +if args.precision == "double": + precstr = "-D_DOUBLE_DOUBLE" +elif args.precision == "mixed": + precstr = "-D_SINGLE_DOUBLE" +else: + precstr = "-D_SINGLE_SINGLE" + +lmpsuffix = args.extramake + +if args.cuda: + hflag = 1 + hdir = args.cuda + +if args.output: + outflag = 1 + osuffix = args.output # create Makefile.auto # reset EXTRAMAKE, CUDA_HOME, CUDA_ARCH, CUDA_PRECISION if requested if not os.path.exists("Makefile.%s" % isuffix): - error("lib/gpu/Makefile.%s does not exist" % isuffix) + sys.exit("lib/gpu/Makefile.%s does not exist" % isuffix) -lines = open("Makefile.%s" % isuffix,'r').readlines() -fp = open("Makefile.auto",'w') +lines = open("Makefile.%s" % isuffix, 'r').readlines() +fp = open("Makefile.auto", 'w') for line in lines: words = line.split() @@ -127,13 +110,13 @@ for line in lines: continue if hflag and words[0] == "CUDA_HOME" and words[1] == '=': - line = line.replace(words[2],hdir) - if aflag and words[0] == "CUDA_ARCH" and words[1] == '=': - line = line.replace(words[2],"-arch=%s" % arch) - if pflag and words[0] == "CUDA_PRECISION" and words[1] == '=': - line = line.replace(words[2],precstr) + line = line.replace(words[2], hdir) + if words[0] == "CUDA_ARCH" and words[1] == '=': + line = line.replace(words[2], "-arch=%s" % arch) + if words[0] == "CUDA_PRECISION" and words[1] == '=': + line = line.replace(words[2], precstr) if eflag and words[0] == "EXTRAMAKE" and words[1] == '=': - line = line.replace(words[2],"Makefile.lammps.%s" % lmpsuffix) + line = line.replace(words[2], "Makefile.lammps.%s" % lmpsuffix) fp.write(line) fp.close() @@ -143,19 +126,24 @@ fp.close() if makeflag: print("Building libgpu.a ...") - cmd = "rm -f libgpu.a" - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = "make -f Makefile.auto clean; make -f Makefile.auto" - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - print(txt.decode('UTF-8')) + if os.path.exists("libgpu.a"): + os.remove("libgpu.a") + n_cpus = get_cpus() + cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus + try: + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + print(txt.decode('UTF-8')) + except subprocess.CalledProcessError as e: + print("Make failed with:\n %s" % e.output.decode('UTF-8')) + sys.exit(1) + if not os.path.exists("libgpu.a"): - error("Build of lib/gpu/libgpu.a was NOT successful") + sys.exit("Build of lib/gpu/libgpu.a was NOT successful") if not os.path.exists("Makefile.lammps"): - error("lib/gpu/Makefile.lammps was NOT created") + sys.exit("lib/gpu/Makefile.lammps was NOT created") # copy new Makefile.auto to Makefile.osuffix if outflag: print("Creating new Makefile.%s" % osuffix) - cmd = "cp Makefile.auto Makefile.%s" % osuffix - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + shutil.copyfile("Makefile.auto", "Makefile.%s" % osuffix) diff --git a/lib/gpu/Makefile.fermi b/lib/gpu/Makefile.fermi index 4cd9dd20a3..ce5ccaaf78 100644 --- a/lib/gpu/Makefile.fermi +++ b/lib/gpu/Makefile.fermi @@ -3,11 +3,11 @@ EXTRAMAKE = Makefile.lammps.standard CUDA_ARCH = -arch=sm_35 CUDA_PRECISION = -D_SINGLE_DOUBLE -CUDA_INCLUDE = -I$(CUDA_HOME)/include +CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 -Xlinker -rpath -Xlinker $(CUDA_HOME)/lib64 -lcudart -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math --ftz=true +CUDA_OPTS = -DUNIX -O3 --use_fast_math --ftz=true -CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -I$(CUDA_HOME)/include +CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -I$(CUDA_HOME)/include CUDR_OPTS = -O3 -ffast-math -funroll-loops -DMPI_GERYON -DLAMMPS_SMALLBIG BIN_DIR = . diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux index 6b63b26398..7001c6d8b9 100644 --- a/lib/gpu/Makefile.linux +++ b/lib/gpu/Makefile.linux @@ -55,7 +55,7 @@ CUDA_PRECISION = -D_SINGLE_DOUBLE CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC) -Xcompiler -fPIC +CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC) -Xcompiler -fPIC CUDR_CPP = mpicxx -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC CUDR_OPTS = -O2 $(LMP_INC) # -xHost -no-prec-div -ansi-alias diff --git a/lib/gpu/Makefile.linux.double b/lib/gpu/Makefile.linux.double index defbe2bc9c..e65647f160 100644 --- a/lib/gpu/Makefile.linux.double +++ b/lib/gpu/Makefile.linux.double @@ -33,7 +33,7 @@ CUDA_PRECISION = -D_DOUBLE_DOUBLE CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math +CUDA_OPTS = -DUNIX -O3 --use_fast_math CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias diff --git a/lib/gpu/Makefile.linux.mixed b/lib/gpu/Makefile.linux.mixed index 6289163ac8..a036b84ee3 100644 --- a/lib/gpu/Makefile.linux.mixed +++ b/lib/gpu/Makefile.linux.mixed @@ -33,7 +33,7 @@ CUDA_PRECISION = -D_SINGLE_DOUBLE CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math +CUDA_OPTS = -DUNIX -O3 --use_fast_math CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias diff --git a/lib/gpu/Makefile.linux.single b/lib/gpu/Makefile.linux.single index 4048bc8788..808647cea7 100644 --- a/lib/gpu/Makefile.linux.single +++ b/lib/gpu/Makefile.linux.single @@ -33,7 +33,7 @@ CUDA_PRECISION = -D_SINGLE_SINGLE CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math +CUDA_OPTS = -DUNIX -O3 --use_fast_math CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias diff --git a/lib/gpu/Makefile.linux_multi b/lib/gpu/Makefile.linux_multi index 02b405ac35..2f75ca0e2b 100644 --- a/lib/gpu/Makefile.linux_multi +++ b/lib/gpu/Makefile.linux_multi @@ -19,8 +19,13 @@ NVCC = nvcc #CUDA_ARCH = -arch=sm_13 # older CUDA #CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE +CUDA_ARCH = -arch=sm_30 -CUDA_ARCH = -gencode arch=compute_60,code=sm_60 -gencode arch=compute_61,code=sm_61 +CUDA_CODE = -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] \ + -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] \ + -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] + +CUDA_ARCH += $(CUDA_CODE) # this setting should match LAMMPS Makefile # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL @@ -36,7 +41,7 @@ CUDA_PRECISION = -D_SINGLE_DOUBLE CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC) -Xcompiler "-fPIC -std=c++98" +CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC) -Xcompiler "-fPIC -std=c++98" CUDR_CPP = mpicxx -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC CUDR_OPTS = -O2 $(LMP_INC) # -xHost -no-prec-div -ansi-alias diff --git a/lib/gpu/Makefile.mac b/lib/gpu/Makefile.mac index 96f739633e..f9f8d5179a 100644 --- a/lib/gpu/Makefile.mac +++ b/lib/gpu/Makefile.mac @@ -15,7 +15,7 @@ CUDA_ARCH = -arch=sm_11 CUDA_PRECISION = -D_SINGLE_SINGLE CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib -CUDA_OPTS = -DUNIX -DUCL_NO_EXIT -O3 -Xptxas -v --use_fast_math +CUDA_OPTS = -DUNIX -DUCL_NO_EXIT -O3 --use_fast_math CUDR_CPP = mpic++ -m64 CUDR_OPTS = -O2 -g diff --git a/lib/gpu/Makefile.serial b/lib/gpu/Makefile.serial index 9348dc565a..99153fc471 100644 --- a/lib/gpu/Makefile.serial +++ b/lib/gpu/Makefile.serial @@ -35,7 +35,7 @@ CUDA_PRECISION = -D_SINGLE_DOUBLE CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 -L../../src/STUBS -lmpi_stubs -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC) +CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC) CUDR_CPP = g++ -DMPI_GERYON -DUCL_NO_EXIT -fPIC -I../../src/STUBS CUDR_OPTS = -O2 $(LMP_INC) # -xHost -no-prec-div -ansi-alias diff --git a/lib/gpu/Makefile.shannon b/lib/gpu/Makefile.shannon index 2ddb0d1f04..22c2dc89d7 100644 --- a/lib/gpu/Makefile.shannon +++ b/lib/gpu/Makefile.shannon @@ -33,7 +33,7 @@ CUDA_PRECISION = -D_DOUBLE_DOUBLE CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math +CUDA_OPTS = -DUNIX -O3 --use_fast_math CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias diff --git a/lib/gpu/Makefile.xk7 b/lib/gpu/Makefile.xk7 index 1ee8e3225f..0b9f029399 100644 --- a/lib/gpu/Makefile.xk7 +++ b/lib/gpu/Makefile.xk7 @@ -15,7 +15,7 @@ CUDA_ARCH = -arch=sm_35 CUDA_PRECISION = -D_SINGLE_DOUBLE CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math +CUDA_OPTS = -DUNIX -O3 --use_fast_math CUDR_CPP = CC -DCUDA_PROXY -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK CUDR_OPTS = -O2 -march=bdver1 -ftree-vectorize diff --git a/lib/gpu/README b/lib/gpu/README index 15b65516ac..6cc386270d 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -91,51 +91,14 @@ Performance Computers - Three-Body Potentials. Computer Physics Communications. ---- -NOTE: Installation of the CUDA SDK is not required. +NOTE: Installation of the CUDA SDK is not required, only the CUDA +toolkit itself or an OpenCL 1.2 compatible header and library. -Current styles supporting GPU acceleration: +Pair styles supporting GPU acceleration this this library +are marked in the list of Pair style potentials with a "g". +See the online version at: https://lammps.sandia.gov/doc/Commands_pair.html - 1 beck - 2 born/coul/long - 3 born/coul/wolf - 4 born - 5 buck/coul/cut - 6 buck/coul/long - 7 buck - 8 colloid - 9 coul/dsf - 10 coul/long - 11 eam/alloy - 12 eam/fs - 13 eam - 14 gauss - 15 gayberne - 16 lj96/cut - 17 lj/charmm/coul/long - 18 lj/class2/coul/long - 19 lj/class2 - 20 lj/cut/coul/cut - 21 lj/cut/coul/debye - 22 lj/cut/coul/dsf - 23 lj/cut/coul/long - 24 lj/cut/coul/msm - 25 lj/cut/dipole/cut - 26 lj/cut - 27 lj/expand - 28 lj/gromacs - 29 lj/sdk/coul/long - 30 lj/sdk - 31 lj/sf/dipole/sf - 32 mie/cut - 33 morse - 34 resquared - 35 soft - 36 sw - 37 table - 38 yukawa/colloid - 39 yukawa - 40 pppm - 41 ufm +In addition the (plain) pppm kspace style is supported as well. MULTIPLE LAMMPS PROCESSES @@ -165,7 +128,8 @@ that ships with the CUDA toolkit, but also with the CUDA driver library (libcuda.so) that ships with the Nvidia driver. If you are compiling LAMMPS on the head node of a GPU cluster, this library may not be installed, so you may need to copy it over from one of the compute nodes (best into -this directory). +this directory). Recent CUDA toolkits starting from CUDA 9 provide a dummy +libcuda.so library, that can be used for linking (but not for running). The gpu library supports 3 precision modes as determined by the CUDA_PRECISION variable: @@ -174,40 +138,37 @@ the CUDA_PRECISION variable: CUDA_PRECISION = -D_DOUBLE_DOUBLE # Double precision for all calculations CUDA_PRECISION = -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double -NOTE: PPPM acceleration can only be run on GPUs with compute capability>=1.1. - You will get the error "GPU library not compiled for this accelerator." - when attempting to run PPPM on a GPU with compute capability 1.0. +As of CUDA 7.5 only GPUs with compute capability 2.0 (Fermi) or newer are +supported and as of CUDA 9.0 only compute capability 3.0 (Kepler) or newer +are supported. There are some limitations of this library for GPUs older +than that, which require additional preprocessor flag, and limit features, +but they are kept for historical reasons. There is no value in trying to +use those GPUs for production calculations. -NOTE: Double precision is only supported on certain GPUs (with - compute capability>=1.3). If you compile the GPU library for - a GPU with compute capability 1.1 and 1.2, then only single - precision FFTs are supported, i.e. LAMMPS has to be compiled - with -DFFT_SINGLE. For details on configuring FFT support in - LAMMPS, see http://lammps.sandia.gov/doc/Section_start.html#2_2_4 - -NOTE: For graphics cards with compute capability>=1.3 (e.g. Tesla C1060), - make sure that -arch=sm_13 is set on the CUDA_ARCH line. +You have to make sure that you set a CUDA_ARCH line suitable for your +hardware and CUDA toolkit version: e.g. -arch=sm_35 for Tesla K20 or K40 +or -arch=sm_52 GeForce GTX Titan X. A detailed list of GPU architectures +and CUDA compatible GPUs can be found e.g. here: +https://en.wikipedia.org/wiki/CUDA#GPUs_supported -NOTE: For newer graphics card (a.k.a. "Fermi", e.g. Tesla C2050), make - sure that either -arch=sm_20 or -arch=sm_21 is set on the - CUDA_ARCH line, depending on hardware and CUDA toolkit version. +NOTE: when compiling with CMake, all of the considerations listed below +are considered within the CMake configuration process, so no separate +compilation of the gpu library is required. Also this will build in support +for all compute architecture that are supported by the CUDA toolkit version +used to build the gpu library. -NOTE: The gayberne/gpu pair style will only be installed if the ASPHERE - package has been installed. - -NOTE: The cg/cmm/gpu and cg/cmm/coul/long/gpu pair styles will only be - installed if the USER-CG-CMM package has been installed. - -NOTE: The lj/cut/coul/long/gpu, cg/cmm/coul/long/gpu, coul/long/gpu, - lj/charmm/coul/long/gpu and pppm/gpu styles will only be installed - if the KSPACE package has been installed. +Please note the CUDA_CODE settings in Makefile.linux_multi, which allows +to compile this library with support for multiple GPUs. This list can be +extended for newer GPUs with newer CUDA toolkits and should allow to build +a single GPU library compatible with all GPUs that are worth using for +GPU acceleration and supported by the current CUDA toolkits and drivers. NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG, or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in src/MAKE/Makefile.foo) should be consistent with that specified when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar). - EXAMPLE BUILD PROCESS + EXAMPLE CONVENTIONAL BUILD PROCESS -------------------------------- cd ~/lammps/lib/gpu diff --git a/lib/install_helpers.py b/lib/install_helpers.py new file mode 100644 index 0000000000..7990463736 --- /dev/null +++ b/lib/install_helpers.py @@ -0,0 +1,68 @@ +import hashlib,os,subprocess,sys + +# try to auto-detect the maximum number of available CPUs +def get_cpus(): + try: + import multiprocessing + n_cpus = multiprocessing.cpu_count() + except: + n_cpus = 1 + return n_cpus + +# expand to full path name +# process leading '~' or relative path + +def fullpath(path): + return os.path.abspath(os.path.expanduser(path)) + +def which(program): + def is_exe(fpath): + return os.path.isfile(fpath) and os.access(fpath, os.X_OK) + + fpath, fname = os.path.split(program) + if fpath: + if is_exe(program): + return program + else: + for path in os.environ["PATH"].split(os.pathsep): + path = path.strip('"') + exe_file = os.path.join(path, program) + if is_exe(exe_file): + return exe_file + + return None + +def geturl(url,fname): + success = False + + if which('curl') != None: + cmd = 'curl -L -o "%s" %s' % (fname,url) + try: + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + success = True + except subprocess.CalledProcessError as e: + print("Calling curl failed with: %s" % e.output.decode('UTF-8')) + + if not success and which('wget') != None: + cmd = 'wget -O "%s" %s' % (fname,url) + try: + subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + success = True + except subprocess.CalledProcessError as e: + print("Calling wget failed with: %s" % e.output.decode('UTF-8')) + + if not success: + error("Failed to download source code with 'curl' or 'wget'") + return + +def checkmd5sum(md5sum,fname): + with open(fname,'rb') as fh: + m = hashlib.md5() + while True: + data = fh.read(81920) + if not data: + break + m.update(data) + fh.close() + return m.hexdigest() == md5sum + diff --git a/lib/kim/.gitignore b/lib/kim/.gitignore index c1f57fe64c..bfd4b35d87 100644 --- a/lib/kim/.gitignore +++ b/lib/kim/.gitignore @@ -1,3 +1,2 @@ -/Makefile.KIM_DIR -/Makefile.KIM_Config +/kim-prefix.txt /installed-kim-api-* diff --git a/lib/kim/Install.py b/lib/kim/Install.py index d098250906..dfb6bc53dc 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -1,14 +1,28 @@ #!/usr/bin/env python -# install.py tool to download, compile, and setup the kim-api library -# used to automate the steps described in the README file in this dir +""" +Install.py tool to download, compile, and setup the kim-api library +used to automate the steps described in the README file in this dir +""" from __future__ import print_function -import sys,os,re,subprocess +import sys, os, subprocess, shutil +from argparse import ArgumentParser + +sys.path.append('..') +from install_helpers import fullpath, geturl + +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") + +# settings + +thisdir = fullpath('.') +version = "kim-api-v2-2.0.1" # help message -help = """ +HELP = """ Syntax from src dir: make lib-kim args="-b -v version -a kim-name" or: make lib-kim args="-b -a everything" or: make lib-kim args="-n -a kim-name" @@ -18,157 +32,72 @@ Syntax from lib dir: python Install.py -b -v version -a kim-name or: python Install.py -n -a kim-name or: python Install.py -p /usr/local/open-kim -a kim-name -specify one or more options, order does not matter - - -v = version of KIM API library to use - default = kim-api-v1.9.5 (current as of May 2018) - -b = download and build base KIM API library with example Models - this will delete any previous installation in the current folder - -n = do NOT download and build base KIM API library. - Use an existing installation - -p = specify location of KIM API installation (implies -n) - -a = add single KIM model or model driver with kim-name - to existing KIM API lib (see example below). - If kim-name = everything, then rebuild KIM API library with - *all* available OpenKIM Models (make take a long time). - -vv = be more verbose about what is happening while the script runs - Examples: make lib-kim args="-b" # install KIM API lib with only example models -make lib-kim args="-a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # Ditto plus one model +make lib-kim args="-b -a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditto plus one model make lib-kim args="-b -a everything" # install KIM API lib with all models -make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # only add one model or model driver +make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005" # only add one model or model driver See the list of KIM model drivers here: -https://openkim.org/kim-items/model-drivers/alphabetical +https://openkim.org/browse/model-drivers/alphabetical See the list of all KIM models here: -https://openkim.org/kim-items/models/by-model-drivers - -See the list of example KIM models included by default here: -https://openkim.org/kim-api -in the "What is in the KIM API source package?" section +https://openkim.org/browse/models/by-model-drivers """ -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() +pgroup = parser.add_mutually_exclusive_group() +pgroup.add_argument("-b", "--build", action="store_true", + help="download and build base KIM API library with example Models.") +pgroup.add_argument("-n", "--nobuild", action="store_true", + help="use the previously downloaded and compiled base KIM API.") +pgroup.add_argument("-p", "--path", + help="specify location of existing KIM API installation.") +parser.add_argument("-v", "--version", default=version, + help="set version of KIM API library to download and build (default: %s)" % version) +parser.add_argument("-a", "--add", + help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)") +parser.add_argument("-vv", "--verbose", action="store_true", + help="be more verbose about is happening while this script runs") -# expand to full path name -# process leading '~' or relative path +args = parser.parse_args() -def fullpath(path): - return os.path.abspath(os.path.expanduser(path)) +# print help message and exit, if neither build nor path options are given +if not args.build and not args.path and not args.nobuild: + parser.print_help() + sys.exit(HELP) -def which(program): - def is_exe(fpath): - return os.path.isfile(fpath) and os.access(fpath, os.X_OK) - - fpath, fname = os.path.split(program) - if fpath: - if is_exe(program): - return program - else: - for path in os.environ["PATH"].split(os.pathsep): - path = path.strip('"') - exe_file = os.path.join(path, program) - if is_exe(exe_file): - return exe_file - - return None - -def geturl(url,fname): - success = False - - if which('curl') != None: - cmd = 'curl -L -o "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling curl failed with: %s" % e.output.decode('UTF-8')) - - if not success and which('wget') != None: - cmd = 'wget -O "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling wget failed with: %s" % e.output.decode('UTF-8')) - - if not success: - error("Failed to download source code with 'curl' or 'wget'") - return - -# parse args - -args = sys.argv[1:] -nargs = len(args) -if nargs == 0: error() - -thisdir = os.environ['PWD'] -version = "kim-api-v1.9.5" - -buildflag = False +buildflag = args.build +pathflag = args.path is not None +addflag = args.add is not None +addmodelname = args.add everythingflag = False -addflag = False -verboseflag = False -pathflag = False +if addflag and addmodelname == "everything": + everythingflag = True + buildflag = True +verboseflag = args.verbose -iarg = 0 -while iarg < len(args): - if args[iarg] == "-v": - if iarg+2 > len(args): error() - version = args[iarg+1] - iarg += 2 - elif args[iarg] == "-b": - buildflag = True - iarg += 1 - elif args[iarg] == "-n": - buildflag = False - iarg += 1 - elif args[iarg] == "-p": - if iarg+2 > len(args): error() - kimdir = fullpath(args[iarg+1]) - pathflag = True - buildflag = False - iarg += 2 - elif args[iarg] == "-a": - addflag = True - if iarg+2 > len(args): error() - addmodelname = args[iarg+1] - if addmodelname == "everything": - buildflag = True - everythingflag = True - addflag = False - iarg += 2 - elif args[iarg] == "-vv": - verboseflag = True - iarg += 1 - else: error() +if pathflag: + buildflag = False + kimdir = args.path + if not os.path.isdir(kimdir): + sys.exit("KIM API path %s does not exist" % kimdir) + kimdir = fullpath(kimdir) -thisdir = os.path.abspath(thisdir) url = "https://s3.openkim.org/kim-api/%s.txz" % version # set KIM API directory if pathflag: - if not os.path.isdir(kimdir): - print("\nkim-api is not installed at %s" % kimdir) - error() - # configure LAMMPS to use existing kim-api installation - with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile: - mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir) - mkfile.write(".DUMMY: print_dir\n\n") - mkfile.write("print_dir:\n") - mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") + with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile: + pffile.write("%s" % kimdir) - print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) + print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir)) else: kimdir = os.path.join(os.path.abspath(thisdir), "installed-" + version) + if args.nobuild and not os.path.isdir(kimdir): + sys.exit("Cannot use -n/--nobuild without first building the KIM API with -b") # download KIM tarball, unpack, build KIM if buildflag: @@ -177,80 +106,72 @@ if buildflag: if os.path.isdir(kimdir): print("kim-api is already installed at %s.\nRemoving it for re-install" % kimdir) - cmd = 'rm -rf "%s"' % kimdir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + shutil.rmtree(kimdir) # configure LAMMPS to use kim-api to be installed - with open("%s/Makefile.KIM_DIR" % thisdir, 'w') as mkfile: - mkfile.write("KIM_INSTALL_DIR=%s\n\n" % kimdir) - mkfile.write(".DUMMY: print_dir\n\n") - mkfile.write("print_dir:\n") - mkfile.write(" @printf $(KIM_INSTALL_DIR)\n") + with open("%s/kim-prefix.txt" % thisdir, 'w') as pffile: + pffile.write("%s" % kimdir) - print("Created %s/Makefile.KIM_DIR\n using %s" % (thisdir,kimdir)) + print("Created %s/kim-prefix.txt\n using %s" % (thisdir,kimdir)) # download entire kim-api tarball print("Downloading kim-api tarball ...") - geturl(url,"%s/%s.txz" % (thisdir,version)) + geturl(url, "%s/%s.txz" % (thisdir, version)) print("Unpacking kim-api tarball ...") - cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir,version,version) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version) + subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # configure kim-api print("Configuring kim-api ...") - cmd = 'cd "%s/%s"; ./configure --prefix="%s"' % (thisdir,version,kimdir) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + cmd = 'cd "%s/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) + txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if verboseflag: print(txt.decode("UTF-8")) # build kim-api print("Building kim-api ...") - cmd = 'cd "%s/%s"; make' % (thisdir,version) - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - if verboseflag: print(txt.decode("UTF-8")) + cmd = 'cd "%s/%s/build" && make' % (thisdir, version) + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + if verboseflag: + print(txt.decode("UTF-8")) # install kim-api print("Installing kim-api ...") - cmd = 'cd "%s/%s"; make install' % (thisdir,version) - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - if verboseflag: print(txt.decode("UTF-8")) + cmd = 'cd "%s/%s/build" && make install' % (thisdir, version) + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + if verboseflag: + print(txt.decode("UTF-8")) # remove source files - print("Building and installing example Models") - cmd = 'cd "%s/%s/examples"; make model-drivers-all-system' % (thisdir,version) - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - if verboseflag: print (txt.decode("UTF-8")) - cmd = 'cd "%s/%s/examples"; make models-all-system' % (thisdir,version) - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - if verboseflag: print (txt.decode("UTF-8")) - print("Removing kim-api source and build files ...") - cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir,version,version) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version) + subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # add all OpenKIM models, if desired if everythingflag: print("Adding all OpenKIM models, this will take a while ...") - cmd = '%s/bin/kim-api-v1-collections-management install system OpenKIM' % (kimdir) - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - if verboseflag: print(txt.decode("UTF-8")) + cmd = '%s/bin/kim-api-v2-collections-management install system OpenKIM' % (kimdir) + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + if verboseflag: + print(txt.decode("UTF-8")) # add single OpenKIM model if addflag: - makefile_path = os.path.join(thisdir, "Makefile.KIM_DIR") - if os.path.isfile(makefile_path): - cmd = 'make --no-print-directory -f %s print_dir' % makefile_path + pf_path = os.path.join(thisdir, "kim-prefix.txt") + if os.path.isfile(pf_path): + cmd = 'cat %s' % pf_path kimdir = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if not os.path.isdir(kimdir): - print("\nkim-api is not installed") - error() + sys.exit("\nkim-api is not installed") # download single model - cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname) - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - if verboseflag: print (txt.decode("UTF-8")) + cmd = '%s/bin/kim-api-v2-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname) + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + if verboseflag: + print(txt.decode("UTF-8")) diff --git a/lib/kim/Makefile.lammps b/lib/kim/Makefile.lammps index d73891d1e2..7c9fc7c5f7 100644 --- a/lib/kim/Makefile.lammps +++ b/lib/kim/Makefile.lammps @@ -5,8 +5,6 @@ # The KIM API package can be downloaded from https://openkim.org/kim-api # Follow the instructions in the INSTALL file to build and install the # KIM API. Add the openkim.org Models you are interested in using. -# Make sure the directory where the "kim-api-build-conifg" utility is -# located is on the PATH. # # As long as you have followed the KIM API build and install instructions, # there should not be any reason to change this file. @@ -16,17 +14,17 @@ # Settings that the LAMMPS build will import when this package is installed -include ../../lib/kim/Makefile.KIM_DIR - -ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config),) - KIM_CONFIG_HELPER = kim-api-v1-build-config -else - KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config -endif -ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),) - $(error $(KIM_CONFIG_HELPER) utility is not available. Something is wrong with your KIM API package setup) +ifeq ($(strip $(shell pkg-config --version)),) + $(error 'pkg-config' not found, but is required to configure the KIM API) endif -kim_SYSINC = $(shell $(KIM_CONFIG_HELPER) --includes) -kim_SYSLIB = $(shell $(KIM_CONFIG_HELPER) --ldlibs) -kim_SYSPATH = $(shell $(KIM_CONFIG_HELPER) --ldflags) +kim_PREFIX := $(shell cat ../../lib/kim/kim-prefix.txt 2> /dev/null) +kim_PREFIX := $(if $(kim_PREFIX),$(kim_PREFIX)/lib/pkgconfig,) +kim_PREFIX := $(if $(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX):$(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX)) + +kim_SYSINC := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api-v2 2> /dev/null) +kim_SYSLIB := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs libkim-api-v2 2> /dev/null) + +ifeq ($(strip $(kim_SYSINC)),) + $(error 'pkg-config' could not find an installed KIM API library.) +endif diff --git a/lib/kim/README b/lib/kim/README index ce4ea1bdff..0e51a30870 100644 --- a/lib/kim/README +++ b/lib/kim/README @@ -3,10 +3,9 @@ is required to use the KIM package and its pair_style kim command in a LAMMPS input script. Information about the KIM project can be found at https://openkim.org. -The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn) and -James Sethna (Cornell U). Ryan Elliott is the main developer for the -KIM API and he also maintains the code that implements the pair_style -kim command. +The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn). +Ryan Elliott is the main developer for the KIM API and he also +maintains the code that implements the pair_style kim command. You can type "make lib-kim" from the src directory to see help on how to download and build this library via make commands, or you can @@ -21,33 +20,34 @@ Instructions: 1. Configure lammps for use with the kim-api library installed in this directory # replace X.Y.Z as appropriate here and below -$ printf "KIM_INSTALL_DIR=${PWD}/installed-kim-api-vX.Y.Z\n" > ./Makefile.KIM_DIR +$ printf "${PWD}/installed-kim-api-vX-X.Y.Z" > ./kim-prefix.txt 2. Download and unpack the kim-api -$ wget http://s3.openkim.org/kim-api/kim-api-vX.Y.Z.txz -$ tar zxvf kim-api-vX.Y.Z.txz +$ wget http://s3.openkim.org/kim-api/kim-api-vX-X.Y.Z.txz +$ tar zxvf kim-api-vX-X.Y.Z.txz # configure the kim-api -$ cd kim-api-vX.Y.Z -$ ./configure --prefix=${PWD}/../installed-kim-api-vX.Y.Z +$ cd kim-api-vX-X.Y.Z +$ mkdir build && cd build +$ cmake .. -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-vX-X.Y.Z 3. Build and install the kim-api and model $ make $ make install -$ cd .. 4. Remove source and build files -$ rm -rf kim-api-vX.Y.Z -$ rm -rf kim-api-vX.Y.Z.txz +$ cd ../../ +$ rm -rf kim-api-vX-X.Y.Z +$ rm -rf kim-api-vX-X.Y.Z.txz 5. To add items do the following (replace the kim item name with your desired value) -$ source ${PWD}/kim-api-vX.Y.Z/bin/kim-api-v1-activate -$ kim-api-v1-collections-management install system Pair_Johnson_Fe__MO_857282754307_002 +$ source ${PWD}/kim-api-vX-X.Y.Z/bin/kim-api-vX-activate +$ kim-api-vX-collections-management install system Pair_Johnson_Fe__MO_857282754307_002 ----------------- @@ -59,6 +59,6 @@ $ cd lammpos/src $ make yes-kim $ make g++ (or whatever target you wish) -Note that the Makefile.lammps and Makefile.KIM_DIR files in this directory -are required to allow the LAMMPS build to find the necessary KIM files. -You should not normally need to edit these files. +Note that the Makefile.lammps file in this directory is required to +allow the LAMMPS build to find the necessary KIM files. You should +not normally need to edit these files. diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index 5564096ea1..9d503663ae 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,26 @@ # Change Log +## [2.8.00](https://github.com/kokkos/kokkos/tree/2.8.00) (2019-02-05) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.7.24...2.8.00) + +**Implemented enhancements:** + +- Capability, Tests: C++14 support and testing [\#1914](https://github.com/kokkos/kokkos/issues/1914) +- Capability: Add environment variables for all command line arguments [\#1798](https://github.com/kokkos/kokkos/issues/1798) +- Capability: --kokkos-ndevices not working for Slurm [\#1920](https://github.com/kokkos/kokkos/issues/1920) +- View: Undefined behavior when deep copying from and to an empty unmanaged view [\#1967](https://github.com/kokkos/kokkos/issues/1967) +- BuildSystem: nvcc\_wrapper should stop immediately if nvcc is not in PATH [\#1861](https://github.com/kokkos/kokkos/issues/1861) + +**Fixed bugs:** + +- Cuda: Fix Volta Issues 1 Non-deterministic behavior on Volta, runs fine on Pascal [\#1949](https://github.com/kokkos/kokkos/issues/1949) +- Cuda: Fix Volta Issues 2 CUDA Team Scan gives wrong values on Volta with -G compile flag [\#1942](https://github.com/kokkos/kokkos/issues/1942) +- Cuda: illegal warp sync in parallel\_reduce by functor on Turing 75 [\#1958](https://github.com/kokkos/kokkos/issues/1958) +- Threads: Pthreads backend does not handle RangePolicy with offset correctly [\#1976](https://github.com/kokkos/kokkos/issues/1976) +- Atomics: atomic\_fetch\_oper has no case for Kokkos::complex\ or other 16-byte types [\#1951](https://github.com/kokkos/kokkos/issues/1951) +- MDRangePolicy: Fix zero-length range [\#1948](https://github.com/kokkos/kokkos/issues/1948) +- TeamThreadRange: TeamThreadRange MaxLoc reduce doesnt compile [\#1909](https://github.com/kokkos/kokkos/issues/1909) + ## [2.7.24](https://github.com/kokkos/kokkos/tree/2.7.24) (2018-11-04) [Full Changelog](https://github.com/kokkos/kokkos/compare/2.7.00...2.7.24) diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index 84ce007639..a90e86b9f8 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -6,16 +6,16 @@ ifndef KOKKOS_PATH endif CXXFLAGS=$(CCFLAGS) -# Options: Cuda,ROCm,OpenMP,Pthread,Qthreads,Serial +# Options: Cuda,ROCm,OpenMP,Pthreads,Qthreads,Serial KOKKOS_DEVICES ?= "OpenMP" -#KOKKOS_DEVICES ?= "Pthread" +#KOKKOS_DEVICES ?= "Pthreads" # Options: # Intel: KNC,KNL,SNB,HSW,BDW,SKX -# NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72 +# NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72,Turing75 # ARM: ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2 # IBM: BGQ,Power7,Power8,Power9 # AMD-GPUS: Kaveri,Carrizo,Fiji,Vega -# AMD-CPUS: AMDAVX,Ryzen,Epyc +# AMD-CPUS: AMDAVX,Ryzen,EPYC KOKKOS_ARCH ?= "" # Options: yes,no KOKKOS_DEBUG ?= "no" @@ -224,7 +224,7 @@ ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) else ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1) KOKKOS_INTERNAL_CXX11_FLAG := -std=c++11 - #KOKKOS_INTERNAL_CXX14_FLAG := -std=c++14 + KOKKOS_INTERNAL_CXX14_FLAG := -std=c++14 KOKKOS_INTERNAL_CXX1Y_FLAG := -std=c++1y #KOKKOS_INTERNAL_CXX17_FLAG := -std=c++17 #KOKKOS_INTERNAL_CXX1Z_FLAG := -std=c++1Z @@ -276,6 +276,7 @@ KOKKOS_INTERNAL_USE_ARCH_PASCAL61 := $(call kokkos_has_string,$(KOKKOS_ARCH),Pas KOKKOS_INTERNAL_USE_ARCH_PASCAL60 := $(call kokkos_has_string,$(KOKKOS_ARCH),Pascal60) KOKKOS_INTERNAL_USE_ARCH_VOLTA70 := $(call kokkos_has_string,$(KOKKOS_ARCH),Volta70) KOKKOS_INTERNAL_USE_ARCH_VOLTA72 := $(call kokkos_has_string,$(KOKKOS_ARCH),Volta72) +KOKKOS_INTERNAL_USE_ARCH_TURING75 := $(call kokkos_has_string,$(KOKKOS_ARCH),Turing75) KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLER30) \ + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER32) \ + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER35) \ @@ -284,6 +285,7 @@ KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLE + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) @@ -300,6 +302,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0) + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) @@ -331,7 +334,7 @@ KOKKOS_INTERNAL_USE_ARCH_IBM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ # AMD based. KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(call kokkos_has_string,$(KOKKOS_ARCH),AMDAVX) KOKKOS_INTERNAL_USE_ARCH_RYZEN := $(call kokkos_has_string,$(KOKKOS_ARCH),Ryzen) -KOKKOS_INTERNAL_USE_ARCH_EPYC := $(call kokkos_has_string,$(KOKKOS_ARCH),Epyc) +KOKKOS_INTERNAL_USE_ARCH_EPYC := $(call kokkos_has_string,$(KOKKOS_ARCH),EPYC) KOKKOS_INTERNAL_USE_ARCH_KAVERI := $(call kokkos_has_string,$(KOKKOS_ARCH),Kaveri) KOKKOS_INTERNAL_USE_ARCH_CARRIZO := $(call kokkos_has_string,$(KOKKOS_ARCH),Carrizo) KOKKOS_INTERNAL_USE_ARCH_FIJI := $(call kokkos_has_string,$(KOKKOS_ARCH),Fiji) @@ -341,12 +344,12 @@ KOKKOS_INTERNAL_USE_ARCH_GFX901 := $(call kokkos_has_string,$(KOKKOS_ARCH),gfx90 # Any AVX? KOKKOS_INTERNAL_USE_ARCH_SSE42 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM)) KOKKOS_INTERNAL_USE_ARCH_AVX := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_AMDAVX)) -KOKKOS_INTERNAL_USE_ARCH_AVX2 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW)) +KOKKOS_INTERNAL_USE_ARCH_AVX2 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW) + $(KOKKOS_INTERNAL_USE_ARCH_EPYC)) KOKKOS_INTERNAL_USE_ARCH_AVX512MIC := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KNL)) KOKKOS_INTERNAL_USE_ARCH_AVX512XEON := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SKX)) # Decide what ISA level we are able to support. -KOKKOS_INTERNAL_USE_ISA_X86_64 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM) + $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW) + $(KOKKOS_INTERNAL_USE_ARCH_KNL) + $(KOKKOS_INTERNAL_USE_ARCH_SKX)) +KOKKOS_INTERNAL_USE_ISA_X86_64 := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_WSM) + $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_HSW) + $(KOKKOS_INTERNAL_USE_ARCH_BDW) + $(KOKKOS_INTERNAL_USE_ARCH_KNL) + $(KOKKOS_INTERNAL_USE_ARCH_SKX) + $(KOKKOS_INTERNAL_USE_ARCH_EPYC)) KOKKOS_INTERNAL_USE_ISA_KNC := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KNC)) KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_POWER8) + $(KOKKOS_INTERNAL_USE_ARCH_POWER9)) KOKKOS_INTERNAL_USE_ISA_POWERPCBE := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_POWER7)) @@ -658,6 +661,19 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV81), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_EPYC), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AMD_EPYC") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_AMD_AVX2") + + ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) + KOKKOS_CXXFLAGS += -mavx2 + KOKKOS_LDFLAGS += -mavx2 + else + KOKKOS_CXXFLAGS += -march=znver1 -mtune=znver1 + KOKKOS_LDFLAGS += -march=znver1 -mtune=znver1 + endif +endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV80") tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_ARMV8_THUNDERX") @@ -950,6 +966,11 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_VOLTA72") KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_72 endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_TURING75), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_TURING") + tmp := $(call kokkos_append_header,"\#define KOKKOS_ARCH_TURING75") + KOKKOS_INTERNAL_CUDA_ARCH_FLAG := $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG)=sm_75 + endif ifneq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0) KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CUDA_ARCH_FLAG) diff --git a/lib/kokkos/README b/lib/kokkos/README index 4b6d4170e0..cb6ceb5581 100644 --- a/lib/kokkos/README +++ b/lib/kokkos/README @@ -73,6 +73,8 @@ For specifics see the LICENSE file contained in the repository or distribution. * NVCC 7.5 for CUDA (with gcc 4.8.4) * NVCC 8.0.44 for CUDA (with gcc 5.3.0) * NVCC 9.1 for CUDA (with gcc 6.1.0) + * NVCC 9.2 for CUDA (with gcc 7.2.0) + * NVCC 10.0 for CUDA (with gcc 7.4.0) ### Primary tested compilers on Power 8 are: * GCC 6.4.0 (OpenMP,Serial) @@ -109,7 +111,7 @@ GCC: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wignored-qualifiers -Wempty-body -Wclobbered -Wuninitialized Intel: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized Clang: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized -NVCC: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized +NVCC: -Wall -Wshadow -pedantic -Werror -Wsign-compare -Wtype-limits -Wuninitialized Other compilers are tested occasionally, in particular when pushing from develop to master branch, without -Werror and only for a select set of backends. diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper index f926ae024c..94bc72854e 100755 --- a/lib/kokkos/bin/nvcc_wrapper +++ b/lib/kokkos/bin/nvcc_wrapper @@ -308,6 +308,16 @@ do shift done +#Check if nvcc exists +if [ $host_only -ne 1 ]; then + var=$(which nvcc ) + if [ $? -gt 0 ]; then + echo "Could not find nvcc in PATH" + exit $? + fi +fi + + # Only print host compiler version if [ $get_host_version -eq 1 ]; then $host_compiler --version diff --git a/lib/kokkos/cmake/kokkos_options.cmake b/lib/kokkos/cmake/kokkos_options.cmake index 580d1d322b..be494e5df0 100644 --- a/lib/kokkos/cmake/kokkos_options.cmake +++ b/lib/kokkos/cmake/kokkos_options.cmake @@ -104,6 +104,7 @@ list(APPEND KOKKOS_ARCH_LIST Pascal61 # (GPU) NVIDIA Pascal generation CC 6.1 Volta70 # (GPU) NVIDIA Volta generation CC 7.0 Volta72 # (GPU) NVIDIA Volta generation CC 7.2 + Turing75 # (GPU) NVIDIA Turing generation CC 7.5 ) # List of possible device architectures. diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp index adba0c4158..f6631a4149 100644 --- a/lib/kokkos/containers/src/Kokkos_DualView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp @@ -832,16 +832,14 @@ void deep_copy (DualView dst, // trust me, this must not be a reference const DualView& src ) { - if(src.modified_flags.data()==NULL || dst.modified_flags.data()==NULL) { - return deep_copy(dst.d_view, src.d_view); - } - if (src.modified_flags(1) >= src.modified_flags(0)) { - deep_copy (dst.d_view, src.d_view); - dst.template modify::device_type> (); - } else { + if ( src.need_sync_device() ) { deep_copy (dst.h_view, src.h_view); - dst.template modify::host_mirror_space> (); + dst.modify_host(); } + else { + deep_copy (dst.d_view, src.d_view); + dst.modify_device(); + } } template< class ExecutionSpace , @@ -852,15 +850,12 @@ deep_copy (const ExecutionSpace& exec , DualView dst, // trust me, this must not be a reference const DualView& src ) { - if(src.modified_flags.data()==NULL || dst.modified_flags.data()==NULL) { - return deep_copy(exec, dst.d_view, src.d_view); - } - if (src.modified_flags(1) >= src.modified_flags(0)) { - deep_copy (exec, dst.d_view, src.d_view); - dst.template modify::device_type> (); - } else { + if ( src.need_sync_device() ) { deep_copy (exec, dst.h_view, src.h_view); - dst.template modify::host_mirror_space> (); + dst.modify_host(); + } else { + deep_copy (exec, dst.d_view, src.d_view); + dst.modify_device(); } } diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp index 8be2c49a31..3f284e6a8d 100644 --- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp @@ -368,8 +368,8 @@ public: enum { is_assignable = is_assignable_value_type && is_assignable_layout }; - typedef ViewMapping< DstTraits , void > DstType ; - typedef ViewMapping< SrcTraits , void > SrcType ; + typedef ViewMapping< DstTraits , typename DstTraits::specialize > DstType ; + typedef ViewMapping< SrcTraits , typename SrcTraits::specialize > SrcType ; template < typename DT , typename ... DP , typename ST , typename ... SP > KOKKOS_INLINE_FUNCTION @@ -432,7 +432,7 @@ public: private: - typedef Kokkos::Impl::ViewMapping< traits , void > map_type ; + typedef Kokkos::Impl::ViewMapping< traits , typename traits::specialize > map_type ; typedef Kokkos::Impl::SharedAllocationTracker track_type ; track_type m_track ; @@ -567,11 +567,11 @@ public: // Allow specializations to query their specialized map #ifdef KOKKOS_ENABLE_DEPRECATED_CODE KOKKOS_INLINE_FUNCTION - const Kokkos::Impl::ViewMapping< traits , void > & + const Kokkos::Impl::ViewMapping< traits , typename traits::specialize > & implementation_map() const { return m_map ; } #endif KOKKOS_INLINE_FUNCTION - const Kokkos::Impl::ViewMapping< traits , void > & + const Kokkos::Impl::ViewMapping< traits , typename traits::specialize > & impl_map() const { return m_map ; } //---------------------------------------- @@ -952,7 +952,7 @@ public: , m_rank(rhs.m_rank) { typedef typename DynRankView ::traits SrcTraits ; - typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void > Mapping ; + typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize > Mapping ; static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" ); Mapping::assign( m_map , rhs.m_map , rhs.m_track ); } @@ -962,7 +962,7 @@ public: DynRankView & operator = (const DynRankView & rhs ) { typedef typename DynRankView ::traits SrcTraits ; - typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void > Mapping ; + typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize > Mapping ; static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" ); Mapping::assign( m_map , rhs.m_map , rhs.m_track ); m_track.assign( rhs.m_track , traits::is_managed ); @@ -980,7 +980,7 @@ public: { typedef typename View::traits SrcTraits ; typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Impl::ViewToDynRankViewTag > Mapping ; - static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" ); + static_assert( Mapping::is_assignable , "Incompatible View to DynRankView copy construction" ); Mapping::assign( *this , rhs ); } @@ -1432,7 +1432,7 @@ public: , Args ... args ) { - typedef ViewMapping< traits_type, void > DstType ; + typedef ViewMapping< traits_type, typename traits_type::specialize > DstType ; typedef typename std::conditional< (rank==0) , ViewDimension<> , typename std::conditional< (rank==1) , ViewDimension<0> diff --git a/lib/kokkos/containers/unit_tests/TestDualView.hpp b/lib/kokkos/containers/unit_tests/TestDualView.hpp index cbff27cb39..767f93c093 100644 --- a/lib/kokkos/containers/unit_tests/TestDualView.hpp +++ b/lib/kokkos/containers/unit_tests/TestDualView.hpp @@ -101,13 +101,98 @@ namespace Impl { result = run_me< Kokkos::DualView >(size,3); } - }; + }; + + template < typename Scalar, class ViewType > + struct SumViewEntriesFunctor { + + typedef Scalar value_type; + + ViewType fv; + + SumViewEntriesFunctor ( const ViewType & fv_ ) : fv(fv_) {} + + KOKKOS_INLINE_FUNCTION + void operator() ( const int i , value_type & total ) const { + for ( size_t j = 0; j < fv.extent(1); ++j ) { + total += fv(i,j); + } + } + + }; + + + template + struct test_dual_view_deep_copy + { + typedef Scalar scalar_type; + typedef Device execution_space; + + template + void run_me() { + + const unsigned int n = 10; + const unsigned int m = 5; + const unsigned int sum_total = n * m; + + ViewType a("A",n,m); + ViewType b("B",n,m); + + Kokkos::deep_copy( a.d_view , 1 ); + + a.template modify(); + a.template sync(); + + // Check device view is initialized as expected + scalar_type a_d_sum = 0; + // Execute on the execution_space associated with t_dev's memory space + typedef typename ViewType::t_dev::memory_space::execution_space t_dev_exec_space; + Kokkos::parallel_reduce( Kokkos::RangePolicy(0,n), SumViewEntriesFunctor(a.d_view), a_d_sum ); + ASSERT_EQ(a_d_sum, sum_total); + + // Check host view is synced as expected + scalar_type a_h_sum = 0; + for ( size_t i = 0; i < a.h_view.extent(0); ++i ) + for ( size_t j = 0; j < a.h_view.extent(1); ++j ) { + a_h_sum += a.h_view(i,j); + } + + ASSERT_EQ(a_h_sum, sum_total); + + + // Test deep_copy + Kokkos::deep_copy( b, a ); + b.template sync(); + + // Perform same checks on b as done on a + // Check device view is initialized as expected + scalar_type b_d_sum = 0; + // Execute on the execution_space associated with t_dev's memory space + Kokkos::parallel_reduce( Kokkos::RangePolicy(0,n), SumViewEntriesFunctor(b.d_view), b_d_sum ); + ASSERT_EQ(b_d_sum, sum_total); + + // Check host view is synced as expected + scalar_type b_h_sum = 0; + for ( size_t i = 0; i < b.h_view.extent(0); ++i ) + for ( size_t j = 0; j < b.h_view.extent(1); ++j ) { + b_h_sum += b.h_view(i,j); + } + + ASSERT_EQ(b_h_sum, sum_total); + + } // end run_me + + test_dual_view_deep_copy() + { + run_me< Kokkos::DualView >(); + } + + }; } // namespace Impl - template void test_dualview_combinations(unsigned int size) { @@ -116,10 +201,21 @@ void test_dualview_combinations(unsigned int size) } +template +void test_dualview_deep_copy() +{ + Impl::test_dual_view_deep_copy (); +} + TEST_F( TEST_CATEGORY, dualview_combination) { test_dualview_combinations(10); } +TEST_F( TEST_CATEGORY, dualview_deep_copy) { + test_dualview_deep_copy(); + test_dualview_deep_copy(); +} + } // namespace Test diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp index 4fa4609968..e13744e327 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp @@ -829,7 +829,8 @@ void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink) { } if(bytes > current_size) { current_size = bytes; - ptr = Kokkos::kokkos_realloc(ptr,current_size); + Kokkos::kokkos_free(ptr); + ptr = Kokkos::kokkos_malloc("CudaSpace::ScratchMemory",current_size); } if((bytes < current_size) && (force_shrink)) { current_size = bytes; diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp index 16952a3ae4..4fd7a9c69e 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp @@ -561,7 +561,11 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) } #endif + #ifdef KOKKOS_ENABLE_PRE_CUDA_10_DEPRECATION_API cudaThreadSetCacheConfig(cudaFuncCachePreferShared); + #else + cudaDeviceSetCacheConfig(cudaFuncCachePreferShared); + #endif // Init the array for used for arbitrarily sized atomics Impl::initialize_host_cuda_lock_arrays(); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp index 2ae1cc0ddd..665d0732a7 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp @@ -525,6 +525,7 @@ public: inline void execute() const { + if(m_rp.m_num_tiles==0) return; const array_index_type maxblocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount); if ( RP::rank == 2 ) { @@ -685,7 +686,7 @@ public: typename Policy::member_type( kokkos_impl_cuda_shared_memory() , m_shmem_begin , m_shmem_size - , (void*) ( ((char*)m_scratch_ptr[1]) + threadid/(blockDim.x*blockDim.y) * m_scratch_size[1]) + , (void*) ( ((char*)m_scratch_ptr[1]) + ptrdiff_t(threadid/(blockDim.x*blockDim.y)) * m_scratch_size[1]) , m_scratch_size[1] , league_rank , m_league_size ) ); @@ -1336,7 +1337,7 @@ public: ( Member( kokkos_impl_cuda_shared_memory() + m_team_begin , m_shmem_begin , m_shmem_size - , (void*) ( ((char*)m_scratch_ptr[1]) + threadid/(blockDim.x*blockDim.y) * m_scratch_size[1]) + , (void*) ( ((char*)m_scratch_ptr[1]) + ptrdiff_t(threadid/(blockDim.x*blockDim.y)) * m_scratch_size[1]) , m_scratch_size[1] , league_rank , m_league_size ) @@ -1378,7 +1379,7 @@ public: ( Member( kokkos_impl_cuda_shared_memory() + m_team_begin , m_shmem_begin , m_shmem_size - , (void*) ( ((char*)m_scratch_ptr[1]) + threadid/(blockDim.x*blockDim.y) * m_scratch_size[1]) + , (void*) ( ((char*)m_scratch_ptr[1]) + ptrdiff_t(threadid/(blockDim.x*blockDim.y)) * m_scratch_size[1]) , m_scratch_size[1] , league_rank , m_league_size ) @@ -2064,7 +2065,7 @@ private: #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK KOKKOS_IMPL_CUDA_SYNCWARP_MASK(MASK); #else - KOKKOS_IMPL_CUDA_SYNCWARP_MASK; + KOKKOS_IMPL_CUDA_SYNCWARP; #endif if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); } // Protect against large scan values. @@ -2291,7 +2292,7 @@ private: #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK KOKKOS_IMPL_CUDA_SYNCWARP_MASK(MASK); #else - KOKKOS_IMPL_CUDA_SYNCWARP_MASK; + KOKKOS_IMPL_CUDA_SYNCWARP; #endif if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); } // Protect against large scan values. diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp index 82d691f7d4..d09854c3a5 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp @@ -321,7 +321,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK; int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + int active = KOKKOS_IMPL_CUDA_BALLOT(1); #endif if (int(blockDim.x*blockDim.y) > 2) { value_type tmp = Kokkos::shfl_down(value, 2,32); @@ -331,7 +331,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + active += KOKKOS_IMPL_CUDA_BALLOT(1); #endif if (int(blockDim.x*blockDim.y) > 4) { value_type tmp = Kokkos::shfl_down(value, 4,32); @@ -341,7 +341,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + active += KOKKOS_IMPL_CUDA_BALLOT(1); #endif if (int(blockDim.x*blockDim.y) > 8) { value_type tmp = Kokkos::shfl_down(value, 8,32); @@ -351,7 +351,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + active += KOKKOS_IMPL_CUDA_BALLOT(1); #endif if (int(blockDim.x*blockDim.y) > 16) { value_type tmp = Kokkos::shfl_down(value, 16,32); @@ -361,7 +361,7 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + active += KOKKOS_IMPL_CUDA_BALLOT(1); #endif } } @@ -506,7 +506,7 @@ cuda_inter_block_reduction( const ReducerType& reducer, unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK; int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + int active = KOKKOS_IMPL_CUDA_BALLOT(1); #endif if (int(blockDim.x*blockDim.y) > 2) { value_type tmp = Kokkos::shfl_down(value, 2,32); @@ -516,7 +516,7 @@ cuda_inter_block_reduction( const ReducerType& reducer, #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + active += KOKKOS_IMPL_CUDA_BALLOT(1); #endif if (int(blockDim.x*blockDim.y) > 4) { value_type tmp = Kokkos::shfl_down(value, 4,32); @@ -526,7 +526,7 @@ cuda_inter_block_reduction( const ReducerType& reducer, #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + active += KOKKOS_IMPL_CUDA_BALLOT(1); #endif if (int(blockDim.x*blockDim.y) > 8) { value_type tmp = Kokkos::shfl_down(value, 8,32); @@ -536,7 +536,7 @@ cuda_inter_block_reduction( const ReducerType& reducer, #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + active += KOKKOS_IMPL_CUDA_BALLOT(1); #endif if (int(blockDim.x*blockDim.y) > 16) { value_type tmp = Kokkos::shfl_down(value, 16,32); @@ -546,7 +546,7 @@ cuda_inter_block_reduction( const ReducerType& reducer, #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK active += KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - active += KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + active += KOKKOS_IMPL_CUDA_BALLOT(1); #endif } } @@ -578,7 +578,7 @@ struct CudaReductionsFunctor { const int width, // How much of the warp participates Scalar& result) { - unsigned mask = width==32?0xffffffff:((1< { const int width) // How much of the warp participates { #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK - unsigned mask = width==32?0xffffffff:((1< { #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK KOKKOS_IMPL_CUDA_SYNCWARP_MASK(mask); #else - KOKKOS_IMPL_CUDA_SYNCWARP_MASK; + KOKKOS_IMPL_CUDA_SYNCWARP; #endif } *value=*(value-lane_id); @@ -779,7 +779,7 @@ struct CudaReductionsFunctor { /* * Algorithmic constraints: * (a) blockDim.y is a power of two - * (b) blockDim.y <= 512 + * (b) blockDim.y <= 1024 * (c) blockDim.x == blockDim.z == 1 */ @@ -828,14 +828,26 @@ void cuda_intra_block_reduce_scan( const FunctorType & functor , { // Inter-warp reduce-scan by a single warp to avoid extra synchronizations const unsigned rtid_inter = ( threadIdx.y ^ BlockSizeMask ) << CudaTraits::WarpIndexShift ; + #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK + unsigned inner_mask = KOKKOS_IMPL_CUDA_BALLOT_MASK(0xffffffff,(rtid_inter>= 1 ) ; ) { cuda_shfl_down( reducer.reference() , tmp , i , blockDim.x , mask ); @@ -742,7 +742,7 @@ void parallel_for #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK KOKKOS_IMPL_CUDA_SYNCWARP_MASK(blockDim.x==32?0xffffffff:((1<& , const Functo #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK KOKKOS_IMPL_CUDA_SYNCWARP_MASK(blockDim.x==32?0xffffffff:((1<& , const Functo #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK KOKKOS_IMPL_CUDA_SYNCWARP_MASK(blockDim.x==32?0xffffffff:((1<& , const FunctorType& lambda, ValueType& val) { #ifdef __CUDA_ARCH__ if(threadIdx.x == 0) lambda(val); - unsigned mask = blockDim.x==32?0xffffffff:((1< - Crs(const RowMapType& row_map_, const EntriesType& entries_) : row_map(row_map_), entries(entries_) - {} - - /** \brief Assign to a view of the rhs array. - * If the old view is the last view - * then allocated memory is deallocated. - */ - Crs& operator= (const Crs& rhs) { - row_map = rhs.row_map; - entries = rhs.entries; - return *this; + KOKKOS_INLINE_FUNCTION + Crs(const RowMapType& row_map_, const EntriesType& entries_) + : row_map(row_map_), entries(entries_) + { } - /** \brief Destroy this view of the array. - * If the last view then allocated memory is deallocated. - */ - ~Crs() {} - /** \brief Return number of rows in the graph */ KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp index 96bd23e220..10fc09423e 100644 --- a/lib/kokkos/core/src/Kokkos_Macros.hpp +++ b/lib/kokkos/core/src/Kokkos_Macros.hpp @@ -170,6 +170,10 @@ // see https://github.com/kokkos/kokkos/issues/1470 #define KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND #endif + + #if ( 10000 > CUDA_VERSION ) + #define KOKKOS_ENABLE_PRE_CUDA_10_DEPRECATION_API + #endif #endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ ) //---------------------------------------------------------------------------- diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp index 1900794514..06aaa6546e 100644 --- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp +++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp @@ -505,7 +505,7 @@ public: } KOKKOS_INLINE_FUNCTION - value_type& reference() { + value_type& reference() const { return *value; } @@ -559,7 +559,7 @@ public: } KOKKOS_INLINE_FUNCTION - value_type& reference() { + value_type& reference() const { return *value; } @@ -637,7 +637,7 @@ public: } KOKKOS_INLINE_FUNCTION - value_type& reference() { + value_type& reference() const { return *value; } @@ -727,7 +727,7 @@ public: } KOKKOS_INLINE_FUNCTION - value_type& reference() { + value_type& reference() const { return *value; } diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp index da49aff222..754a0ab8c0 100644 --- a/lib/kokkos/core/src/Kokkos_View.hpp +++ b/lib/kokkos/core/src/Kokkos_View.hpp @@ -198,6 +198,7 @@ struct ViewTraits< void > typedef void HostMirrorSpace ; typedef void array_layout ; typedef void memory_traits ; + typedef void specialize ; }; template< class ... Prop > @@ -209,6 +210,7 @@ struct ViewTraits< void , void , Prop ... > typedef typename ViewTraits::HostMirrorSpace HostMirrorSpace ; typedef typename ViewTraits::array_layout array_layout ; typedef typename ViewTraits::memory_traits memory_traits ; + typedef typename ViewTraits::specialize specialize ; }; template< class ArrayLayout , class ... Prop > @@ -221,6 +223,7 @@ struct ViewTraits< typename std::enable_if< Kokkos::Impl::is_array_layout::HostMirrorSpace HostMirrorSpace ; typedef ArrayLayout array_layout ; typedef typename ViewTraits::memory_traits memory_traits ; + typedef typename ViewTraits::specialize specialize ; }; template< class Space , class ... Prop > @@ -239,6 +242,7 @@ struct ViewTraits< typename std::enable_if< Kokkos::Impl::is_space::value typedef typename Kokkos::Impl::HostMirror< Space >::Space HostMirrorSpace ; typedef typename execution_space::array_layout array_layout ; typedef typename ViewTraits::memory_traits memory_traits ; + typedef typename ViewTraits::specialize specialize ; }; template< class MemoryTraits , class ... Prop > @@ -257,6 +261,7 @@ struct ViewTraits< typename std::enable_if< Kokkos::Impl::is_memory_traits::value + ,typename prop::specialize + ,typename data_analysis::specialize>::type + specialize ; /* mapping specialization tag */ enum { rank = dimension::rank }; enum { rank_dynamic = dimension::rank_dynamic }; @@ -542,7 +552,7 @@ public: private: - typedef Kokkos::Impl::ViewMapping< traits , void > map_type ; + typedef Kokkos::Impl::ViewMapping< traits , typename traits::specialize > map_type ; typedef Kokkos::Impl::SharedAllocationTracker track_type ; track_type m_track ; @@ -608,13 +618,18 @@ public: template< typename iType > KOKKOS_INLINE_FUNCTION constexpr typename std::enable_if< std::is_integral::value , size_t >::type - extent( const iType & r ) const + extent( const iType & r ) const noexcept { return m_map.extent(r); } + static KOKKOS_INLINE_FUNCTION constexpr + size_t + static_extent( const unsigned r ) noexcept + { return map_type::static_extent(r); } + template< typename iType > KOKKOS_INLINE_FUNCTION constexpr typename std::enable_if< std::is_integral::value , int >::type - extent_int( const iType & r ) const + extent_int( const iType & r ) const noexcept { return static_cast(m_map.extent(r)); } KOKKOS_INLINE_FUNCTION constexpr @@ -709,11 +724,11 @@ public: #ifdef KOKKOS_ENABLE_DEPRECATED_CODE KOKKOS_INLINE_FUNCTION - const Kokkos::Impl::ViewMapping< traits , void > & + const Kokkos::Impl::ViewMapping< traits , typename traits::specialize > & implementation_map() const { return m_map ; } #endif KOKKOS_INLINE_FUNCTION - const Kokkos::Impl::ViewMapping< traits , void > & + const Kokkos::Impl::ViewMapping< traits , typename traits::specialize > & impl_map() const { return m_map ; } KOKKOS_INLINE_FUNCTION const Kokkos::Impl::SharedAllocationTracker & @@ -1955,7 +1970,7 @@ public: , m_map() { typedef typename View::traits SrcTraits ; - typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void > Mapping ; + typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize > Mapping ; static_assert( Mapping::is_assignable , "Incompatible View copy construction" ); Mapping::assign( m_map , rhs.m_map , rhs.m_track ); } @@ -1965,7 +1980,7 @@ public: View & operator = ( const View & rhs ) { typedef typename View::traits SrcTraits ; - typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void > Mapping ; + typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize > Mapping ; static_assert( Mapping::is_assignable , "Incompatible View copy assignment" ); Mapping::assign( m_map , rhs.m_map , rhs.m_track ); m_track.assign( rhs.m_track , traits::is_managed ); @@ -1992,7 +2007,7 @@ public: typedef typename Mapping::type DstType ; - static_assert( Kokkos::Impl::ViewMapping< traits , typename DstType::traits , void >::is_assignable + static_assert( Kokkos::Impl::ViewMapping< traits , typename DstType::traits , typename traits::specialize >::is_assignable , "Subview construction requires compatible view and subview arguments" ); Mapping::assign( m_map, src_view.m_map, arg0 , args... ); @@ -2266,10 +2281,10 @@ public: } template KOKKOS_INLINE_FUNCTION - View( const track_type & track, const Kokkos::Impl::ViewMapping< Traits , void > &map ) : + View( const track_type & track, const Kokkos::Impl::ViewMapping< Traits , typename Traits::specialize > &map ) : m_track(track), m_map() { - typedef Kokkos::Impl::ViewMapping< traits , Traits , void > Mapping ; + typedef Kokkos::Impl::ViewMapping< traits , Traits , typename traits::specialize > Mapping ; static_assert( Mapping::is_assignable , "Incompatible View copy construction" ); Mapping::assign( m_map , map , track ); } diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp index 6b3e206f6c..42269176ed 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp @@ -142,16 +142,15 @@ private: WorkRange range( self.m_policy , exec.pool_rank() , exec.pool_size() ); - exec.set_work_range(range.begin(),range.end(),self.m_policy.chunk_size()); + exec.set_work_range(range.begin()-self.m_policy.begin(),range.end()-self.m_policy.begin(),self.m_policy.chunk_size()); exec.reset_steal_target(); exec.barrier(); long work_index = exec.get_work_index(); while(work_index != -1) { - const Member begin = static_cast(work_index) * self.m_policy.chunk_size(); + const Member begin = static_cast(work_index) * self.m_policy.chunk_size()+self.m_policy.begin(); const Member end = begin + self.m_policy.chunk_size() < self.m_policy.end()?begin+self.m_policy.chunk_size():self.m_policy.end(); - ParallelFor::template exec_range< WorkTag > ( self.m_functor , begin , end ); work_index = exec.get_work_index(); @@ -470,14 +469,14 @@ private: const ParallelReduce & self = * ((const ParallelReduce *) arg ); const WorkRange range( self.m_policy, exec.pool_rank(), exec.pool_size() ); - exec.set_work_range(range.begin(),range.end(),self.m_policy.chunk_size()); + exec.set_work_range(range.begin()-self.m_policy.begin(),range.end()-self.m_policy.begin(),self.m_policy.chunk_size()); exec.reset_steal_target(); exec.barrier(); long work_index = exec.get_work_index(); reference_type update = ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() ); while(work_index != -1) { - const Member begin = static_cast(work_index) * self.m_policy.chunk_size(); + const Member begin = static_cast(work_index) * self.m_policy.chunk_size() + self.m_policy.begin(); const Member end = begin + self.m_policy.chunk_size() < self.m_policy.end()?begin+self.m_policy.chunk_size():self.m_policy.end(); ParallelReduce::template exec_range< WorkTag > ( self.m_functor , begin , end diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp index e2028db8c8..3d99b07568 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp @@ -111,7 +111,7 @@ T atomic_compare_exchange( volatile T * const dest , const T & compare , unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK; unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1); #endif unsigned int done_active = 0; while (active!=done_active) { @@ -127,7 +127,7 @@ T atomic_compare_exchange( volatile T * const dest , const T & compare , #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done); #else - done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done); + done_active = KOKKOS_IMPL_CUDA_BALLOT(done); #endif } return return_val; @@ -308,6 +308,16 @@ T atomic_compare_exchange( volatile T * const dest_v, const T compare, const T v #endif #endif // !defined ROCM_ATOMICS +// dummy for non-CUDA Kokkos headers being processed by NVCC +#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA) +template +__inline__ __device__ +T atomic_compare_exchange(volatile T * const, const Kokkos::Impl::identity_t, const Kokkos::Impl::identity_t) +{ + return T(); +} +#endif + template KOKKOS_INLINE_FUNCTION bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, const T val) diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp index 4e41cb1258..6ccf35816b 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp @@ -134,7 +134,7 @@ T atomic_exchange( volatile T * const dest , unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK; unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1); #endif unsigned int done_active = 0; while (active!=done_active) { @@ -149,7 +149,7 @@ T atomic_exchange( volatile T * const dest , #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done); #else - done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done); + done_active = KOKKOS_IMPL_CUDA_BALLOT(done); #endif } return return_val; @@ -418,6 +418,23 @@ void atomic_assign( volatile T * const dest_v , const T val ) #endif #endif + +// dummy for non-CUDA Kokkos headers being processed by NVCC +#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA) +template +__inline__ __device__ +T atomic_exchange(volatile T * const, const Kokkos::Impl::identity_t) +{ + return T(); +} + +template < typename T > +__inline__ __device__ +void atomic_assign(volatile T * const, const Kokkos::Impl::identity_t) +{ +} +#endif + } // namespace Kokkos #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp index e2e23bb5fd..d6fab81133 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp @@ -147,7 +147,7 @@ T atomic_fetch_add( volatile T * const dest , unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK; unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1); #endif unsigned int done_active = 0; while (active!=done_active) { @@ -164,7 +164,7 @@ T atomic_fetch_add( volatile T * const dest , #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done); #else - done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done); + done_active = KOKKOS_IMPL_CUDA_BALLOT(done); #endif } return return_val; @@ -384,6 +384,15 @@ T atomic_fetch_add( volatile T * const dest_v , typename std::add_const::type #endif // !defined ROCM_ATOMICS //---------------------------------------------------------------------------- +// dummy for non-CUDA Kokkos headers being processed by NVCC +#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA) +template< typename T > +__inline__ __device__ +T atomic_fetch_add(volatile T* const, Kokkos::Impl::identity_t) { + return T(); +} +#endif + // Simpler version of atomic_fetch_add without the fetch template KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp index 044cbdf79a..db0d97ca19 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp @@ -149,6 +149,15 @@ T atomic_fetch_and( volatile T * const dest_v , const T val ) #endif //---------------------------------------------------------------------------- +// dummy for non-CUDA Kokkos headers being processed by NVCC +#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA) +template< typename T > +__inline__ __device__ +T atomic_fetch_and(volatile T* const, Kokkos::Impl::identity_t) { + return T(); +} +#endif + // Simpler version of atomic_fetch_and without the fetch template KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp index 0b8cbb1d8c..d146ef3148 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp @@ -149,6 +149,15 @@ T atomic_fetch_or( volatile T * const dest_v , const T val ) #endif //---------------------------------------------------------------------------- +// dummy for non-CUDA Kokkos headers being processed by NVCC +#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA) +template< typename T > +__inline__ __device__ +T atomic_fetch_or(volatile T* const, Kokkos::Impl::identity_t) { + return T(); +} +#endif + // Simpler version of atomic_fetch_or without the fetch template KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp index dd69c967c5..48dc8731ef 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp @@ -139,7 +139,7 @@ T atomic_fetch_sub( volatile T * const dest , unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK; unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1); #endif unsigned int done_active = 0; while (active!=done_active) { @@ -154,7 +154,7 @@ T atomic_fetch_sub( volatile T * const dest , #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done); #else - done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done); + done_active = KOKKOS_IMPL_CUDA_BALLOT(done); #endif } return return_val; @@ -304,6 +304,15 @@ T atomic_fetch_sub( volatile T * const dest_v , const T val ) #endif #endif // !defined ROCM_ATOMICS +// dummy for non-CUDA Kokkos headers being processed by NVCC +#if defined(__CUDA_ARCH__) && !defined(KOKKOS_ENABLE_CUDA) +template< typename T > +__inline__ __device__ +T atomic_fetch_sub(volatile T* const, Kokkos::Impl::identity_t) { + return T(); +} +#endif + // Simpler version of atomic_fetch_sub without the fetch template KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp index 74e9db303d..a3a18166af 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp @@ -230,9 +230,6 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest , typename Kokkos::Impl::enable_if< ( sizeof(T) != 4 ) && ( sizeof(T) != 8 ) - #if defined(KOKKOS_ENABLE_ASM) && defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST) - && ( sizeof(T) != 16 ) - #endif , const T >::type val ) { @@ -250,7 +247,7 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest , unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK; unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1); #endif unsigned int done_active = 0; while (active!=done_active) { @@ -265,7 +262,7 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest , #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done); #else - done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done); + done_active = KOKKOS_IMPL_CUDA_BALLOT(done); #endif } return return_val; @@ -298,7 +295,7 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest , unsigned int mask = KOKKOS_IMPL_CUDA_ACTIVEMASK; unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,1); #else - unsigned int active = KOKKOS_IMPL_CUDA_BALLOT_MASK(1); + unsigned int active = KOKKOS_IMPL_CUDA_BALLOT(1); #endif unsigned int done_active = 0; while (active!=done_active) { @@ -313,7 +310,7 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest , #ifdef KOKKOS_IMPL_CUDA_SYNCWARP_NEEDS_MASK done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(mask,done); #else - done_active = KOKKOS_IMPL_CUDA_BALLOT_MASK(done); + done_active = KOKKOS_IMPL_CUDA_BALLOT(done); #endif } return return_val; diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp index 628e070a0d..82fdee4399 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp @@ -49,6 +49,7 @@ #include #include #include +#include //---------------------------------------------------------------------------- @@ -70,7 +71,6 @@ bool is_unsigned_int(const char* str) } return true; } - void initialize_internal(const InitArguments& args) { // This is an experimental setting @@ -99,6 +99,7 @@ setenv("MEMKIND_HBW_NODES", "1", 0); if (use_gpu < 0 && ndevices >= 0) { auto local_rank_str = std::getenv("OMPI_COMM_WORLD_LOCAL_RANK"); //OpenMPI if (!local_rank_str) local_rank_str = std::getenv("MV2_COMM_WORLD_LOCAL_RANK"); //MVAPICH2 + if (!local_rank_str) local_rank_str = std::getenv("SLURM_LOCALID"); //SLURM if (local_rank_str) { auto local_rank = std::atoi(local_rank_str); use_gpu = local_rank % ndevices; @@ -532,6 +533,85 @@ void initialize(int& narg, char* arg[]) iarg++; } + //Read environment variables + char * endptr; + auto env_num_threads_str = std::getenv("KOKKOS_NUM_THREADS"); + if (env_num_threads_str!=nullptr) { + errno = 0; + auto env_num_threads = std::strtol(env_num_threads_str,&endptr,10); + if (endptr== env_num_threads_str) + Impl::throw_runtime_exception("Error: cannot convert KOKKOS_NUM_THREADS to an integer. Raised by Kokkos::initialize(int narg, char* argc[])."); + if (errno == ERANGE) + Impl::throw_runtime_exception("Error: KOKKOS_NUM_THREADS out of range of representable values by an integer. Raised by Kokkos::initialize(int narg, char* argc[])."); + if ((num_threads != -1)&&(env_num_threads!=num_threads)) + Impl::throw_runtime_exception("Error: expecting a match between --kokkos-threads and KOKKOS_NUM_THREADS if both are set. Raised by Kokkos::initialize(int narg, char* argc[])."); + else + num_threads = env_num_threads; + } + auto env_numa_str = std::getenv("KOKKOS_NUMA"); + if (env_numa_str!=nullptr) { + errno = 0; + auto env_numa = std::strtol(env_numa_str,&endptr,10); + if (endptr== env_numa_str) + Impl::throw_runtime_exception("Error: cannot convert KOKKOS_NUMA to an integer. Raised by Kokkos::initialize(int narg, char* argc[])."); + if (errno == ERANGE) + Impl::throw_runtime_exception("Error: KOKKOS_NUMA out of range of representable values by an integer. Raised by Kokkos::initialize(int narg, char* argc[])."); + if ((numa != -1)&&(env_numa!=numa)) + Impl::throw_runtime_exception("Error: expecting a match between --kokkos-numa and KOKKOS_NUMA if both are set. Raised by Kokkos::initialize(int narg, char* argc[])."); + else + numa = env_numa; + } + auto env_device_str = std::getenv("KOKKOS_DEVICE_ID"); + if (env_device_str!=nullptr) { + errno = 0; + auto env_device = std::strtol(env_device_str,&endptr,10); + if (endptr== env_device_str) + Impl::throw_runtime_exception("Error: cannot convert KOKKOS_DEVICE_ID to an integer. Raised by Kokkos::initialize(int narg, char* argc[])."); + if (errno == ERANGE) + Impl::throw_runtime_exception("Error: KOKKOS_DEVICE_ID out of range of representable values by an integer. Raised by Kokkos::initialize(int narg, char* argc[])."); + if ((device != -1)&&(env_device!=device)) + Impl::throw_runtime_exception("Error: expecting a match between --kokkos-device and KOKKOS_DEVICE_ID if both are set. Raised by Kokkos::initialize(int narg, char* argc[])."); + else + device = env_device; + } + auto env_ndevices_str = std::getenv("KOKKOS_NUM_DEVICES"); + if (env_ndevices_str!=nullptr) { + errno = 0; + auto env_ndevices = std::strtol(env_ndevices_str,&endptr,10); + if (endptr== env_ndevices_str) + Impl::throw_runtime_exception("Error: cannot convert KOKKOS_NUM_DEVICES to an integer. Raised by Kokkos::initialize(int narg, char* argc[])."); + if (errno == ERANGE) + Impl::throw_runtime_exception("Error: KOKKOS_NUM_DEVICES out of range of representable values by an integer. Raised by Kokkos::initialize(int narg, char* argc[])."); + if ((ndevices != -1)&&(env_ndevices!=ndevices)) + Impl::throw_runtime_exception("Error: expecting a match between --kokkos-ndevices and KOKKOS_NUM_DEVICES if both are set. Raised by Kokkos::initialize(int narg, char* argc[])."); + else + ndevices = env_ndevices; + //Skip device + auto env_skip_device_str = std::getenv("KOKKOS_SKIP_DEVICE"); + if (env_skip_device_str!=nullptr) { + errno = 0; + auto env_skip_device = std::strtol(env_skip_device_str,&endptr,10); + if (endptr== env_skip_device_str) + Impl::throw_runtime_exception("Error: cannot convert KOKKOS_SKIP_DEVICE to an integer. Raised by Kokkos::initialize(int narg, char* argc[])."); + if (errno == ERANGE) + Impl::throw_runtime_exception("Error: KOKKOS_SKIP_DEVICE out of range of representable values by an integer. Raised by Kokkos::initialize(int narg, char* argc[])."); + if ((skip_device != 9999)&&(env_skip_device!=skip_device)) + Impl::throw_runtime_exception("Error: expecting a match between --kokkos-ndevices and KOKKOS_SKIP_DEVICE if both are set. Raised by Kokkos::initialize(int narg, char* argc[])."); + else + skip_device = env_skip_device; + } + } + char * env_disablewarnings_str = std::getenv("KOKKOS_DISABLE_WARNINGS"); + if (env_disablewarnings_str!=nullptr) { + std::string env_str (env_disablewarnings_str); // deep-copies string + for (char& c : env_str) { c = toupper (c); } + if ((env_str == "TRUE") || (env_str == "ON") || (env_str == "1")) + disable_warnings = true; + else + if (disable_warnings) + Impl::throw_runtime_exception("Error: expecting a match between --kokkos-disable-warnings and KOKKOS_DISABLE_WARNINGS if both are set. Raised by Kokkos::initialize(int narg, char* argc[])."); + } + InitArguments arguments; arguments.num_threads = num_threads; arguments.num_numa = numa; diff --git a/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp b/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp index 868b31861a..611a32c4fe 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Utilities.hpp @@ -409,6 +409,9 @@ struct inclusive_scan_integer_sequence static constexpr value_type value = helper::value ; }; +template +using identity_t = T; + }} // namespace Kokkos::Impl diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp index d4e3a03d38..e1539d10b0 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp @@ -103,13 +103,7 @@ namespace Impl { /** \brief View mapping for non-specialized data type and standard layout */ template< class Traits > -class ViewMapping< Traits , - typename std::enable_if<( - std::is_same< typename Traits::specialize , Kokkos::Array<> >::value && - ( std::is_same< typename Traits::array_layout , Kokkos::LayoutLeft >::value || - std::is_same< typename Traits::array_layout , Kokkos::LayoutRight >::value || - std::is_same< typename Traits::array_layout , Kokkos::LayoutStride >::value ) - )>::type > +class ViewMapping< Traits , Kokkos::Array<> > { private: @@ -345,64 +339,6 @@ public: } }; -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- -/** \brief Assign compatible default mappings */ - -template< class DstTraits , class SrcTraits > -class ViewMapping< DstTraits , SrcTraits , - typename std::enable_if<( - std::is_same< typename DstTraits::memory_space , typename SrcTraits::memory_space >::value - && - std::is_same< typename DstTraits::specialize , Kokkos::Array<> >::value - && - ( - std::is_same< typename DstTraits::array_layout , Kokkos::LayoutLeft >::value || - std::is_same< typename DstTraits::array_layout , Kokkos::LayoutRight >::value || - std::is_same< typename DstTraits::array_layout , Kokkos::LayoutStride >::value - ) - && - std::is_same< typename SrcTraits::specialize , Kokkos::Array<> >::value - && - ( - std::is_same< typename SrcTraits::array_layout , Kokkos::LayoutLeft >::value || - std::is_same< typename SrcTraits::array_layout , Kokkos::LayoutRight >::value || - std::is_same< typename SrcTraits::array_layout , Kokkos::LayoutStride >::value - ) - )>::type > -{ -public: - - enum { is_assignable = true }; - - typedef Kokkos::Impl::SharedAllocationTracker TrackType ; - typedef ViewMapping< DstTraits , void > DstType ; - typedef ViewMapping< SrcTraits , void > SrcType ; - - KOKKOS_INLINE_FUNCTION - static void assign( DstType & dst , const SrcType & src , const TrackType & src_track ) - { - static_assert( std::is_same< typename DstTraits::value_type , typename SrcTraits::value_type >::value || - std::is_same< typename DstTraits::value_type , typename SrcTraits::const_value_type >::value - , "View assignment must have same value type or const = non-const" ); - - static_assert( ViewDimensionAssignable< typename DstTraits::dimension , typename SrcTraits::dimension >::value - , "View assignment must have compatible dimensions" ); - - static_assert( std::is_same< typename DstTraits::array_layout , typename SrcTraits::array_layout >::value || - std::is_same< typename DstTraits::array_layout , Kokkos::LayoutStride >::value || - ( DstTraits::dimension::rank == 0 ) || - ( DstTraits::dimension::rank == 1 && DstTraits::dimension::rank_dynamic == 1 ) - , "View assignment must have compatible layout or have rank <= 1" ); - - typedef typename DstType::offset_type dst_offset_type ; - - dst.m_impl_offset = dst_offset_type( src.m_impl_offset ); - dst.m_impl_handle = src.m_impl_handle ; - dst.m_stride = src.m_stride ; - } -}; - /** \brief Assign Array to non-Array */ template< class DstTraits , class SrcTraits > @@ -436,7 +372,7 @@ public: typedef Kokkos::Impl::SharedAllocationTracker TrackType ; typedef ViewMapping< DstTraits , void > DstType ; - typedef ViewMapping< SrcTraits , void > SrcType ; + typedef ViewMapping< SrcTraits , Kokkos::Array<> > SrcType ; KOKKOS_INLINE_FUNCTION static void assign( DstType & dst , const SrcType & src , const TrackType & src_track ) @@ -480,6 +416,7 @@ public: } }; + //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp index bb3bcfd334..773f336281 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp @@ -195,7 +195,7 @@ struct ViewDimension {} KOKKOS_INLINE_FUNCTION - constexpr size_t extent( const unsigned r ) const + constexpr size_t extent( const unsigned r ) const noexcept { return r == 0 ? N0 : ( r == 1 ? N1 : ( @@ -207,6 +207,19 @@ struct ViewDimension r == 7 ? N7 : 0 ))))))); } + static KOKKOS_INLINE_FUNCTION + constexpr size_t static_extent( const unsigned r ) noexcept + { + return r == 0 ? ArgN0 : ( + r == 1 ? ArgN1 : ( + r == 2 ? ArgN2 : ( + r == 3 ? ArgN3 : ( + r == 4 ? ArgN4 : ( + r == 5 ? ArgN5 : ( + r == 6 ? ArgN6 : ( + r == 7 ? ArgN7 : 0 ))))))); + } + template< size_t N > struct prepend { typedef ViewDimension< N , Vals... > type ; }; @@ -2640,6 +2653,12 @@ public: KOKKOS_INLINE_FUNCTION constexpr size_t extent( const iType & r ) const { return m_impl_offset.m_dim.extent(r); } + static KOKKOS_INLINE_FUNCTION constexpr size_t static_extent( const unsigned r ) noexcept + { + using dim_type = typename offset_type::dimension_type; + return dim_type::static_extent(r); + } + KOKKOS_INLINE_FUNCTION constexpr typename Traits::array_layout layout() const { return m_impl_offset.layout(); } diff --git a/lib/kokkos/core/unit_test/TestCrs.hpp b/lib/kokkos/core/unit_test/TestCrs.hpp index 77ea508b89..08087ae062 100644 --- a/lib/kokkos/core/unit_test/TestCrs.hpp +++ b/lib/kokkos/core/unit_test/TestCrs.hpp @@ -63,6 +63,86 @@ struct CountFillFunctor { } }; +/* RunUpdateCrsTest + * 4 test cases: + * 1. use member object version which is constructed directly using the copy constructor + * 2. excplicity copy construct in local variable + * 3. construct default and assign to input object + * 4. construct object from views + */ +template< class CrsType, class ExecSpace, class scalarType > +struct RunUpdateCrsTest { + + struct TestOne {}; + struct TestTwo {}; + struct TestThree {}; + struct TestFour {}; + + CrsType graph; + RunUpdateCrsTest( CrsType g_in ) : graph(g_in) + { + } + + void run_test(int nTest) { + switch (nTest) + { + case 1: + parallel_for ("TestCrs1", Kokkos::RangePolicy(0,graph.numRows()),*this); + break; + case 2: + parallel_for ("TestCrs2", Kokkos::RangePolicy(0,graph.numRows()),*this); + break; + case 3: + parallel_for ("TestCrs3", Kokkos::RangePolicy(0,graph.numRows()),*this); + break; + case 4: + parallel_for ("TestCrs4", Kokkos::RangePolicy(0,graph.numRows()),*this); + break; + default: + break; + } + } + + KOKKOS_INLINE_FUNCTION + void updateGraph(const CrsType & g_in, const scalarType row) const { + auto row_map = g_in.row_map; + auto entries = g_in.entries; + auto j_start = row_map(row); + auto j_end = row_map(row+1)-j_start; + for (scalarType j = 0; j < j_end; ++j) { + entries(j_start+j) = (j+1)*(j+1); + } + } + + // Test Crs class from class member + KOKKOS_INLINE_FUNCTION + void operator()(const TestOne &, const scalarType row) const { + updateGraph(graph, row); + } + + // Test Crs class from copy constructor (local_graph(graph) + KOKKOS_INLINE_FUNCTION + void operator()(const TestTwo &, const scalarType row) const { + CrsType local_graph(graph); + updateGraph(local_graph, row); + } + + // Test Crs class from default constructor assigned to function parameter + KOKKOS_INLINE_FUNCTION + void operator()(const TestThree &, const scalarType row) const { + CrsType local_graph; + local_graph = graph; + updateGraph(local_graph, row); + } + + // Test Crs class from local graph constructed from row_map and entities access on input parameter) + KOKKOS_INLINE_FUNCTION + void operator()(const TestFour &, const scalarType row) const { + CrsType local_graph(graph.row_map, graph.entries); + updateGraph(local_graph, row); + } +}; + template< class ExecSpace > void test_count_fill(std::int32_t nrows) { Kokkos::Crs graph; @@ -81,6 +161,38 @@ void test_count_fill(std::int32_t nrows) { } } +// Test Crs Constructor / assignment operation by +// using count and fill to create/populate initial graph, +// then use parallel_for with Crs directly to update content +// then verify results +template< class ExecSpace > +void test_constructor(std::int32_t nrows) { + + for (int nTest = 1; nTest < 5; nTest++) + { + typedef Kokkos::Crs crs_int32; + crs_int32 graph; + Kokkos::count_and_fill_crs(graph, nrows, CountFillFunctor()); + ASSERT_EQ(graph.numRows(), nrows); + + RunUpdateCrsTest crstest(graph); + crstest.run_test(nTest); + + auto row_map = Kokkos::create_mirror_view(graph.row_map); + Kokkos::deep_copy(row_map, graph.row_map); + auto entries = Kokkos::create_mirror_view(graph.entries); + Kokkos::deep_copy(entries, graph.entries); + + for (std::int32_t row = 0; row < nrows; ++row) { + auto n = (row % 4) + 1; + ASSERT_EQ(row_map(row + 1) - row_map(row), n); + for (std::int32_t j = 0; j < n; ++j) { + ASSERT_EQ(entries(row_map(row) + j), (j + 1)*(j+1)); + } + } + } +} + } // anonymous namespace TEST_F( TEST_CATEGORY, crs_count_fill ) @@ -95,4 +207,17 @@ TEST_F( TEST_CATEGORY, crs_count_fill ) test_count_fill(10000); } +TEST_F( TEST_CATEGORY, crs_copy_constructor ) +{ + test_constructor(0); + test_constructor(1); + test_constructor(2); + test_constructor(3); + test_constructor(13); + test_constructor(100); + test_constructor(1000); + test_constructor(10000); +} + + } // namespace Test diff --git a/lib/kokkos/core/unit_test/TestMDRange.hpp b/lib/kokkos/core/unit_test/TestMDRange.hpp index 88b3a9b0c6..a382a20700 100644 --- a/lib/kokkos/core/unit_test/TestMDRange.hpp +++ b/lib/kokkos/core/unit_test/TestMDRange.hpp @@ -956,7 +956,12 @@ struct TestMDRange_3D { } , Kokkos::Min(min) ); - ASSERT_EQ( min, 8.0 ); + if((N0-1)*(N1-1)*(N2-1)>0) + ASSERT_EQ( min, 8.0 ); + else { + double min_identity = Kokkos::reduction_identity::min(); + ASSERT_EQ( min, min_identity ); + } } #endif #endif diff --git a/lib/kokkos/core/unit_test/TestMDRange_d.hpp b/lib/kokkos/core/unit_test/TestMDRange_d.hpp index 1a477a228f..e25213a289 100644 --- a/lib/kokkos/core/unit_test/TestMDRange_d.hpp +++ b/lib/kokkos/core/unit_test/TestMDRange_d.hpp @@ -46,8 +46,10 @@ namespace Test { TEST_F( TEST_CATEGORY , mdrange_3d) { + TestMDRange_3D< TEST_EXECSPACE >::test_for3( 1, 10, 100 ); TestMDRange_3D< TEST_EXECSPACE >::test_for3( 100, 10, 100 ); #if !defined( KOKKOS_ENABLE_ROCM ) // MDRange Reduced explicitly handled in its own cpp file + TestMDRange_3D< TEST_EXECSPACE >::test_reduce3( 1, 10, 100 ); TestMDRange_3D< TEST_EXECSPACE >::test_reduce3( 100, 10, 100 ); #endif } diff --git a/lib/kokkos/core/unit_test/TestRange.hpp b/lib/kokkos/core/unit_test/TestRange.hpp index bc0acfb21d..be878046cb 100644 --- a/lib/kokkos/core/unit_test/TestRange.hpp +++ b/lib/kokkos/core/unit_test/TestRange.hpp @@ -60,8 +60,11 @@ struct TestRange { struct VerifyInitTag {}; struct ResetTag {}; struct VerifyResetTag {}; + struct OffsetTag {}; + struct VerifyOffsetTag {}; - int N; + int N; + static const int offset = 13; TestRange( const size_t N_ ) : m_flags( Kokkos::ViewAllocateWithoutInitializing( "flags" ), N_ ), N(N_) {} @@ -117,6 +120,18 @@ struct TestRange { if ( int( 2 * i ) != host_flags( i ) ) ++error_count; } ASSERT_EQ( error_count, int( 0 ) ); + + Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag >( offset, N + offset ), *this ); + Kokkos::parallel_for( std::string("TestKernelFor"), Kokkos::RangePolicy( 0, N ), *this); + + Kokkos::deep_copy(host_flags, m_flags); + + error_count = 0; + for (int i = 0; i < N; ++i) { + if (i + offset != host_flags(i)) + ++error_count; + } + ASSERT_EQ(error_count, int(0)); } KOKKOS_INLINE_FUNCTION @@ -144,9 +159,19 @@ struct TestRange { } } - //---------------------------------------- + KOKKOS_INLINE_FUNCTION + void operator()(const OffsetTag &, const int i) const { + m_flags(i - offset) = i; + } - struct OffsetTag {}; + KOKKOS_INLINE_FUNCTION + void operator()(const VerifyOffsetTag &, const int i) const { + if (i + offset != m_flags(i)) { + printf("TestRange::test_for error at %d != %d\n", i + offset, m_flags(i)); + } + } + + //---------------------------------------- void test_reduce( ) { @@ -158,7 +183,7 @@ struct TestRange { // sum( 0 .. N-1 ) ASSERT_EQ( size_t( ( N - 1 ) * ( N ) / 2 ), size_t( total ) ); - Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( 0, N ), *this, total ); + Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, ScheduleType, OffsetTag>( offset, N+offset ), *this, total ); // sum( 1 .. N ) ASSERT_EQ( size_t( ( N ) * ( N + 1 ) / 2 ), size_t( total ) ); } @@ -169,7 +194,7 @@ struct TestRange { KOKKOS_INLINE_FUNCTION void operator()( const OffsetTag &, const int i, value_type & update ) const - { update += 1 + m_flags( i ); } + { update += 1 + m_flags( i-offset ); } //---------------------------------------- diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp index 294247a78d..498d156db3 100644 --- a/lib/kokkos/core/unit_test/TestTeamVector.hpp +++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp @@ -532,7 +532,11 @@ struct functor_vec_single { typedef ExecutionSpace execution_space; Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag; - functor_vec_single( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} + int nStart; + int nEnd; + + functor_vec_single( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_, const int start_, const int end_ ) : + flag( flag_ ), nStart(start_), nEnd(end_) {} KOKKOS_INLINE_FUNCTION void operator()( typename policy_type::member_type team ) const { @@ -541,7 +545,7 @@ struct functor_vec_single { // inside a parallel_for and write to it. Scalar value = 0; - Kokkos::parallel_for( Kokkos::ThreadVectorRange( team, 0, 13 ), [&] ( int i ) + Kokkos::parallel_for( Kokkos::ThreadVectorRange( team, nStart, nEnd ), [&] ( int i ) { value = i; // This write is violating Kokkos semantics for nested parallelism. }); @@ -552,12 +556,12 @@ struct functor_vec_single { }, value ); Scalar value2 = 0; - Kokkos::parallel_reduce( Kokkos::ThreadVectorRange( team, 0, 13 ), [&] ( int i, Scalar & val ) + Kokkos::parallel_reduce( Kokkos::ThreadVectorRange( team, nStart, nEnd ), [&] ( int i, Scalar & val ) { val += value; }, value2 ); - if ( value2 != ( value * 13 ) ) { + if ( value2 != ( value * (nEnd-nStart) ) ) { printf( "FAILED vector_single broadcast %i %i %f %f\n", team.league_rank(), team.team_rank(), (double) value2, (double) value ); @@ -746,12 +750,6 @@ bool test_scalar( int nteams, int team_size, int test ) { functor_vec_red< Scalar, ExecutionSpace >( d_flag ) ); } else if ( test == 1 ) { - // WORKAROUND CUDA - #if defined(KOKKOS_ENABLE_CUDA) - #if defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) || defined(KOKKOS_ARCH_PASCAL) - if(!std::is_same::value) - #endif - #endif Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ), functor_vec_red_reducer< Scalar, ExecutionSpace >( d_flag ) ); } @@ -765,7 +763,7 @@ bool test_scalar( int nteams, int team_size, int test ) { } else if ( test == 4 ) { Kokkos::parallel_for( "B", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ), - functor_vec_single< Scalar, ExecutionSpace >( d_flag ) ); + functor_vec_single< Scalar, ExecutionSpace >( d_flag, 0, 13 ) ); } else if ( test == 5 ) { Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size ), @@ -791,6 +789,10 @@ bool test_scalar( int nteams, int team_size, int test ) { Kokkos::parallel_for( Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ), functor_team_vector_reduce_reducer< Scalar, ExecutionSpace >( d_flag ) ); } + else if ( test == 11 ) { + Kokkos::parallel_for( "B", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ), + functor_vec_single< Scalar, ExecutionSpace >( d_flag, 4, 13 ) ); + } Kokkos::deep_copy( h_flag, d_flag ); @@ -938,6 +940,7 @@ TEST_F( TEST_CATEGORY, team_vector ) ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 8 ) ) ); ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 9 ) ) ); ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 10 ) ) ); + ASSERT_TRUE( ( TestTeamVector::Test< TEST_EXECSPACE >( 11 ) ) ); } #endif diff --git a/lib/kokkos/core/unit_test/TestViewCopy.hpp b/lib/kokkos/core/unit_test/TestViewCopy.hpp index 7eab9daa11..ddcd0ae5ba 100644 --- a/lib/kokkos/core/unit_test/TestViewCopy.hpp +++ b/lib/kokkos/core/unit_test/TestViewCopy.hpp @@ -56,17 +56,13 @@ struct TestViewCopy { using InExecSpace = ExecSpace; - static void test_view_copy() + static void test_view_copy(const int dim0, const int dim1, const int dim2) { #if defined( KOKKOS_ENABLE_CUDA ) || defined( KOKKOS_ENABLE_ROCM ) // ExecSpace = CudaUVM, CudaHostPinned // This test will fail at runtime with an illegal memory access if something goes wrong // Test 1: deep_copy from host_mirror_space to ExecSpace and ExecSpace back to host_mirror_space { - const int dim0 = 4; - const int dim1 = 2; - const int dim2 = 3; - typedef Kokkos::View Rank4ViewType; Rank4ViewType view_4; view_4 = Rank4ViewType("view_4", dim0, dim1, dim2, dim2); @@ -88,19 +84,21 @@ struct TestViewCopy { // Test 2: deep_copy from Cuda to ExecSpace and ExecSpace back to Cuda { - const int dim0 = 4; - const int dim1 = 2; - const int dim2 = 3; - typedef Kokkos::View Rank4ViewType; Rank4ViewType view_4; view_4 = Rank4ViewType("view_4", dim0, dim1, dim2, dim2); #if defined( KOKKOS_ENABLE_CUDA ) - typedef Kokkos::Cuda space_type; + typedef typename std::conditional< + Kokkos::Impl::MemorySpaceAccess::accessible, + Kokkos::CudaSpace, + InExecSpace>::type space_type; #endif #if defined( KOKKOS_ENABLE_ROCM ) - typedef Kokkos::Experimental::ROCm space_type; + typedef typename std::conditional< + Kokkos::Impl::MemorySpaceAccess::accessible, + Kokkos::ROCmSpace, + InExecSpace>::type space_type; #endif Kokkos::View srcView("srcView", dim2, dim2); @@ -118,10 +116,6 @@ struct TestViewCopy { // Test 3: deep_copy from host_space to ExecSpace and ExecSpace back to host_space { - const int dim0 = 4; - const int dim1 = 2; - const int dim2 = 3; - typedef Kokkos::View Rank4ViewType; Rank4ViewType view_4; view_4 = Rank4ViewType("view_4", dim0, dim1, dim2, dim2); @@ -149,7 +143,41 @@ struct TestViewCopy { TEST_F( TEST_CATEGORY , view_copy_tests ) { //Only include this file to be compiled with CudaUVM and CudaHostPinned - TestViewCopy< TEST_EXECSPACE >::test_view_copy(); + TestViewCopy< TEST_EXECSPACE >::test_view_copy(4,2,3); + TestViewCopy< TEST_EXECSPACE >::test_view_copy(4,2,0); +} + +TEST_F( TEST_CATEGORY , view_copy_degenerated ) { + //Only include this file to be compiled with CudaUVM and CudaHostPinned + Kokkos::View> v_um_def_1; + Kokkos::View> v_um_1( reinterpret_cast(-1), 0 ); + Kokkos::View v_m_def_1; + Kokkos::View v_m_1("v_m_1", 0); + + Kokkos::View> v_um_def_2; + Kokkos::View> v_um_2( reinterpret_cast(-1), 0 ); + Kokkos::View v_m_def_2; + Kokkos::View v_m_2("v_m_2", 0); + + Kokkos::deep_copy(v_um_def_1, v_um_def_2); + Kokkos::deep_copy(v_um_def_1, v_um_2); + Kokkos::deep_copy(v_um_def_1, v_m_def_2); + Kokkos::deep_copy(v_um_def_1, v_m_2); + + Kokkos::deep_copy(v_um_1, v_um_def_2); + Kokkos::deep_copy(v_um_1, v_um_2); + Kokkos::deep_copy(v_um_1, v_m_def_2); + Kokkos::deep_copy(v_um_1, v_m_2); + + Kokkos::deep_copy(v_m_def_1, v_um_def_2); + Kokkos::deep_copy(v_m_def_1, v_um_2); + Kokkos::deep_copy(v_m_def_1, v_m_def_2); + Kokkos::deep_copy(v_m_def_1, v_m_2); + + Kokkos::deep_copy(v_m_1, v_um_def_2); + Kokkos::deep_copy(v_m_1, v_um_2); + Kokkos::deep_copy(v_m_1, v_m_def_2); + Kokkos::deep_copy(v_m_1, v_m_2); } } // namespace Test diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp index 365531cb6f..03d5e501b9 100644 --- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp +++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp @@ -1245,5 +1245,12 @@ TEST_F( TEST_CATEGORY , view_mapping_operator ) test_view_mapping_operator< TEST_EXECSPACE >(); } +TEST_F( TEST_CATEGORY , static_extent ) +{ + using T = Kokkos::View; + ASSERT_EQ( T::static_extent(1), 2 ); + ASSERT_EQ( T::static_extent(2), 3 ); +} + } diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp index f7bfdc6787..e871b3c0c0 100644 --- a/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Spaces.cpp @@ -228,6 +228,10 @@ TEST_F( cuda, uvm ) } } +/* Removing UVM Allocs Test due to added time to complete overall unit test + * The issue verified with this unit test appears to no longer be an + * problem. Refer to github issue 1880 for more details + * TEST_F( cuda, uvm_num_allocs ) { // The max number of UVM allocations allowed is 65536. @@ -288,6 +292,7 @@ TEST_F( cuda, uvm_num_allocs ) #undef MAX_NUM_ALLOCS } +*/ template< class MemSpace, class ExecSpace > struct TestViewCudaAccessible { diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_e.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_e.cpp index 4249b58e82..2e8134aac4 100644 --- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_e.cpp +++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_ViewAPI_e.cpp @@ -43,3 +43,4 @@ #include #include +#include diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_e.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_e.cpp index 9f0e765aba..5082729789 100644 --- a/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_e.cpp +++ b/lib/kokkos/core/unit_test/serial/TestSerial_ViewAPI_e.cpp @@ -43,3 +43,5 @@ #include #include +#include + diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_e.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_e.cpp index 2d9b17bc3e..616a923496 100644 --- a/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_e.cpp +++ b/lib/kokkos/core/unit_test/threads/TestThreads_ViewAPI_e.cpp @@ -43,3 +43,4 @@ #include #include +#include diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash index 34be03f980..f3c4f16238 100755 --- a/lib/kokkos/generate_makefile.bash +++ b/lib/kokkos/generate_makefile.bash @@ -68,6 +68,9 @@ do --cxxflags*) CXXFLAGS="${key#*=}" ;; + --cxxstandard*) + KOKKOS_CXX_STANDARD="${key#*=}" + ;; --ldflags*) LDFLAGS="${key#*=}" ;; @@ -127,6 +130,7 @@ do echo "--arch=[OPT]: Set target architectures. Options are:" echo " [AMD]" echo " AMDAVX = AMD CPU" + echo " EPYC = AMD EPYC Zen-Core CPU" echo " [ARM]" echo " ARMv80 = ARMv8.0 Compatible CPU" echo " ARMv81 = ARMv8.1 Compatible CPU" @@ -165,6 +169,8 @@ do echo " build. This will still set certain required" echo " flags via KOKKOS_CXXFLAGS (such as -fopenmp," echo " --std=c++11, etc.)." + echo "--cxxstandard=[FLAGS] Overwrite KOKKOS_CXX_STANDARD for library build and test" + echo " c++11 (default), c++14, c++17, c++1y, c++1z, c++2a" echo "--ldflags=[FLAGS] Overwrite LDFLAGS for library build and test" echo " build. This will still set certain required" echo " flags via KOKKOS_LDFLAGS (such as -fopenmp," @@ -243,6 +249,10 @@ if [ ${#CXXFLAGS} -gt 0 ]; then KOKKOS_SETTINGS="${KOKKOS_SETTINGS} CXXFLAGS=\"${CXXFLAGS}\"" fi +if [ ${#KOKKOS_CXX_STANDARD} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_CXX_STANDARD=\"${KOKKOS_CXX_STANDARD}\"" +fi + if [ ${#LDFLAGS} -gt 0 ]; then KOKKOS_SETTINGS="${KOKKOS_SETTINGS} LDFLAGS=\"${LDFLAGS}\"" fi diff --git a/lib/kokkos/master_history.txt b/lib/kokkos/master_history.txt index 08453309da..777f080c49 100644 --- a/lib/kokkos/master_history.txt +++ b/lib/kokkos/master_history.txt @@ -15,3 +15,4 @@ tag: 2.5.00 date: 12:15:2017 master: dfe685f4 develop: ec7ad6d8 tag: 2.6.00 date: 03:07:2018 master: 62e760fa develop: d1ba7d71 tag: 2.7.00 date: 05:24:2018 master: e01945d0 develop: 2d13f608 tag: 2.7.24 date: 11:04:2018 master: d3a94192 develop: 7a06fc81 +tag: 2.8.00 date: 02:05:2019 master: 34931a36 develop: d1659d1d diff --git a/lib/kokkos/scripts/testing_scripts/test_all_sandia b/lib/kokkos/scripts/testing_scripts/test_all_sandia index d1424ade81..d34d04b7ce 100755 --- a/lib/kokkos/scripts/testing_scripts/test_all_sandia +++ b/lib/kokkos/scripts/testing_scripts/test_all_sandia @@ -88,6 +88,8 @@ CXX_FLAGS_EXTRA="" LD_FLAGS_EXTRA="" KOKKOS_OPTIONS="" +CXX_STANDARD="c++11" + # # Handle arguments. # @@ -142,6 +144,9 @@ do --cxxflags-extra*) CXX_FLAGS_EXTRA="${key#*=}" ;; + --cxxstandard*) + CXX_STANDARD="${key#*=}" + ;; --ldflags-extra*) LD_FLAGS_EXTRA="${key#*=}" ;; @@ -227,18 +232,30 @@ elif [ "$MACHINE" = "white" ]; then export SLURM_TASKS_PER_NODE=32 BASE_MODULE_LIST="/" - IBM_MODULE_LIST="/xl/" + IBM_MODULE_LIST="/xl/,gcc/7.2.0" CUDA_MODULE_LIST="/,gcc/7.2.0,ibm/xl/16.1.0" + CUDA10_MODULE_LIST="/,gcc/7.4.0,ibm/xl/16.1.0" # Don't do pthread on white. GCC_BUILD_LIST="OpenMP,Serial,OpenMP_Serial" - # Format: (compiler module-list build-list exe-name warning-flag) - COMPILERS=("gcc/6.4.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS" - "gcc/7.2.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS" - "ibm/16.1.0 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS" - "cuda/9.2.88 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" - ) + if [ "$SPOT_CHECK" = "True" ]; then + # Format: (compiler module-list build-list exe-name warning-flag) + COMPILERS=("gcc/6.4.0 $BASE_MODULE_LIST "OpenMP_Serial" g++ $GCC_WARNING_FLAGS" + "gcc/7.2.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS" + "ibm/16.1.0 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS" + "cuda/9.2.88 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + ) + else + # Format: (compiler module-list build-list exe-name warning-flag) + COMPILERS=("gcc/6.4.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS" + "gcc/7.2.0 $BASE_MODULE_LIST $IBM_BUILD_LIST g++ $GCC_WARNING_FLAGS" + "ibm/16.1.0 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS" + "ibm/16.1.1 $IBM_MODULE_LIST $IBM_BUILD_LIST xlC $IBM_WARNING_FLAGS" + "cuda/9.2.88 $CUDA_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "cuda/10.0.130 $CUDA10_MODULE_LIST $CUDA_IBM_BUILD_LIST ${KOKKOS_PATH}/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + ) + fi if [ -z "$ARCH_FLAG" ]; then ARCH_FLAG="--arch=Power8,Kepler37" @@ -323,6 +340,7 @@ elif [ "$MACHINE" = "apollo" ]; then BASE_MODULE_LIST="sems-env,kokkos-env,sems-/,kokkos-hwloc/1.10.1/base" CUDA_MODULE_LIST="sems-env,kokkos-env,kokkos-/,sems-gcc/4.8.4,kokkos-hwloc/1.10.1/base" CUDA8_MODULE_LIST="sems-env,kokkos-env,kokkos-/,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base" + CUDA10_MODULE_LIST="sems-env,kokkos-env,/,sems-gcc/5.3.0,kokkos-hwloc/1.10.1/base" CLANG_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,/,cuda/9.0.69" CLANG7_MODULE_LIST="sems-env,kokkos-env,sems-git,sems-cmake/3.5.2,/,cuda/9.1" @@ -344,6 +362,7 @@ elif [ "$MACHINE" = "apollo" ]; then else # Format: (compiler module-list build-list exe-name warning-flag) COMPILERS=("cuda/9.1 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" + "cuda/10.0 $CUDA10_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS" "clang/6.0 $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS" "clang/7.0 $CLANG7_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS" "clang/3.9.0 $CLANG_MODULE_LIST $BUILD_LIST_CLANG clang++ $CLANG_WARNING_FLAGS" @@ -629,6 +648,8 @@ single_build_and_test() { local cxxflags="${cxxflags} ${CXX_FLAGS_EXTRA}" local ldflags="${ldflags} ${LD_FLAGS_EXTRA}" + local cxx_standard="${CXX_STANDARD}" + if [[ "$KOKKOS_CUDA_OPTIONS" != "" ]]; then local extra_args="$extra_args $KOKKOS_CUDA_OPTIONS" fi @@ -650,7 +671,7 @@ single_build_and_test() { run_cmd ls fake_problem >& ${desc}.configure.log || { report_and_log_test_result 1 $desc configure && return 0; } fi else - run_cmd ${KOKKOS_PATH}/generate_makefile.bash --with-devices=$build $ARCH_FLAG --compiler=$(which $compiler_exe) --cxxflags=\"$cxxflags\" --ldflags=\"$ldflags\" $extra_args &>> ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; } + run_cmd ${KOKKOS_PATH}/generate_makefile.bash --with-devices=$build $ARCH_FLAG --compiler=$(which $compiler_exe) --cxxflags=\"$cxxflags\" --cxxstandard=\"$cxx_standard\" --ldflags=\"$ldflags\" $extra_args &>> ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; } local -i build_start_time=$(date +%s) run_cmd make -j 48 build-test >& ${desc}.build.log || { report_and_log_test_result 1 ${desc} build && return 0; } local -i build_end_time=$(date +%s) diff --git a/lib/latte/Install.py b/lib/latte/Install.py index 1e1f3040c2..25c12aeb40 100644 --- a/lib/latte/Install.py +++ b/lib/latte/Install.py @@ -1,14 +1,35 @@ #!/usr/bin/env python -# Install.py tool to download, unpack, build, and link to the LATTE library -# used to automate the steps described in the README file in this dir +""" +Install.py tool to download, unpack, build, and link to the LATTE library +used to automate the steps described in the README file in this dir +""" from __future__ import print_function -import sys,os,re,subprocess,hashlib +import sys, os, subprocess, shutil, tarfile +from argparse import ArgumentParser + +sys.path.append('..') +from install_helpers import fullpath, geturl, checkmd5sum + +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") + +# settings + +version = '1.2.1' +suffix = 'gfortran' + +# known checksums for different LATTE versions. used to validate the download. +checksums = { \ + '1.1.0' : '533635721ee222d0ed2925a18fb5b294', \ + '1.2.0' : '68bf0db879da5e068a71281020239ae7', \ + '1.2.1' : '85ac414fdada2d04619c8f936344df14', \ + } # help message -help = """ +HELP = """ Syntax from src dir: make lib-latte args="-b" or: make lib-latte args="-p /usr/local/latte" or: make lib-latte args="-m gfortran" @@ -19,190 +40,99 @@ Syntax from lib dir: python Install.py -b or: python Install.py -m gfortran or: python Install.py -v 1.2.1 -b -specify one or more options, order does not matter - - -b = download and build the LATTE library - -p = specify folder of existing LATTE installation - -m = copy Makefile.lammps.suffix to Makefile.lammps - -v = set version of LATTE library to download and set up (default = 1.2.1) - Example: make lib-latte args="-b -m gfortran" # download/build in lib/latte make lib-latte args="-p $HOME/latte" # use existing LATTE installation """ -# settings -version = '1.2.1' +pgroup = parser.add_mutually_exclusive_group() +pgroup.add_argument("-b", "--build", action="store_true", + help="download and build the LATTE library") +pgroup.add_argument("-p", "--path", + help="specify folder of existing LATTE installation") +parser.add_argument("-m", "--machine", choices=['gfortran', 'ifort', 'linalg', 'serial', 'mpi'], + help="suffix of a Makefile.lammps.* file used for linking LAMMPS with this library") +parser.add_argument("-v", "--version", default=version, + help="set version of LATTE to download and build (default: %s)" % version) -# known checksums for different LATTE versions. used to validate the download. -checksums = { \ - '1.1.0' : '533635721ee222d0ed2925a18fb5b294', \ - '1.2.0' : '68bf0db879da5e068a71281020239ae7', \ - '1.2.1' : '85ac414fdada2d04619c8f936344df14', \ - } +args = parser.parse_args() -# print error message or help +# print help message and exit, if neither build nor path options are given +if not args.build and not args.path: + parser.print_help() + sys.exit(HELP) -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() +homepath = fullpath(".") -# expand to full path name -# process leading '~' or relative path +buildflag = args.build +pathflag = args.path is not None +version = args.version +suffixflag = args.machine is not None +suffix = args.machine -def fullpath(path): - return os.path.abspath(os.path.expanduser(path)) - -def which(program): - def is_exe(fpath): - return os.path.isfile(fpath) and os.access(fpath, os.X_OK) - - fpath, fname = os.path.split(program) - if fpath: - if is_exe(program): - return program - else: - for path in os.environ["PATH"].split(os.pathsep): - path = path.strip('"') - exe_file = os.path.join(path, program) - if is_exe(exe_file): - return exe_file - - return None - -def geturl(url,fname): - success = False - - if which('curl') != None: - cmd = 'curl -L -o "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling curl failed with: %s" % e.output.decode('UTF-8')) - - if not success and which('wget') != None: - cmd = 'wget -O "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling wget failed with: %s" % e.output.decode('UTF-8')) - - if not success: - error("Failed to download source code with 'curl' or 'wget'") - return - -def checkmd5sum(md5sum,fname): - with open(fname,'rb') as fh: - m = hashlib.md5() - while True: - data = fh.read(81920) - if not data: - break - m.update(data) - fh.close() - return m.hexdigest() == md5sum - -# parse args - -args = sys.argv[1:] -nargs = len(args) -if nargs == 0: error() - -homepath = "." - -buildflag = False -pathflag = False -suffixflag = False -linkflag = True - -iarg = 0 -while iarg < nargs: - if args[iarg] == "-p": - if iarg+2 > nargs: error() - lattedir = fullpath(args[iarg+1]) - pathflag = True - iarg += 2 - elif args[iarg] == "-b": - buildflag = True - iarg += 1 - elif args[iarg] == "-m": - if iarg+2 > nargs: error() - suffix = args[iarg+1] - suffixflag = True - iarg += 2 - elif args[iarg] == "-v": - if iarg+2 > nargs: error() - version = args[iarg+1] - iarg += 2 - else: error() +if pathflag: + lattedir = args.path + if not os.path.isdir(lattedir): + sys.exit("LATTE path %s does not exist" % lattedir) + lattedir = fullpath(lattedir) homedir = "LATTE-%s" % version -if (buildflag and pathflag): - error("Cannot use -b and -p flag at the same time") - if buildflag: url = "https://github.com/lanl/LATTE/archive/v%s.tar.gz" % version lattepath = fullpath(homepath) - lattedir = "%s/%s" % (lattepath,homedir) - -if pathflag: - if not os.path.isdir(lattedir): error("LATTE path does not exist") + lattedir = os.path.join(lattepath, homedir) # download and unpack LATTE tarball if buildflag: print("Downloading LATTE ...") - geturl(url,"LATTE.tar.gz") + geturl(url, "LATTE.tar.gz") # verify downloaded archive integrity via md5 checksum, if known. if version in checksums: - if not checkmd5sum(checksums[version],'LATTE.tar.gz'): - error("Checksum for LATTE library does not match") + if not checkmd5sum(checksums[version], 'LATTE.tar.gz'): + sys.exit("Checksum for LATTE library does not match") print("Unpacking LATTE ...") if os.path.exists(lattedir): - cmd = 'rm -rf "%s"' % lattedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'cd "%s"; tar zxvf LATTE.tar.gz' % lattepath - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - os.remove("%s/LATTE.tar.gz" % lattepath) + shutil.rmtree(lattedir) + if tarfile.is_tarfile('LATTE.tar.gz'): + tgz = tarfile.open('LATTE.tar.gz') + tgz.extractall() + os.remove('LATTE.tar.gz') + else: + sys.exit("File LATTE.tar.gz is not a supported archive") -# build LATTE - -if buildflag: + # build LATTE print("Building LATTE ...") cmd = 'cd "%s"; make' % lattedir - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - print(txt.decode('UTF-8')) + try: + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + print(txt.decode('UTF-8')) + except subprocess.CalledProcessError as e: + sys.exit("Make failed with:\n %s" % e.output.decode('UTF-8')) # create 3 links in lib/latte to LATTE dirs -# do this -b or -p is set -if buildflag or pathflag: - print("Creating links to LATTE files") - if os.path.isfile("includelink") or os.path.islink("includelink"): - os.remove("includelink") - if os.path.isfile("liblink") or os.path.islink("liblink"): - os.remove("liblink") - if os.path.isfile("filelink.o") or os.path.islink("filelink.o"): - os.remove("filelink.o") - cmd = 'ln -s "%s/src" includelink' % lattedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'ln -s "%s" liblink' % lattedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'ln -s "%s/src/latte_c_bind.o" filelink.o' % lattedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) +print("Creating links to LATTE files") +if os.path.isfile("includelink") or os.path.islink("includelink"): + os.remove("includelink") +if os.path.isfile("liblink") or os.path.islink("liblink"): + os.remove("liblink") +if os.path.isfile("filelink.o") or os.path.islink("filelink.o"): + os.remove("filelink.o") +os.symlink(os.path.join(lattedir, 'src'), 'includelink') +os.symlink(lattedir, 'liblink') +os.symlink(os.path.join(lattedir, 'src', 'latte_c_bind.o'), 'filelink.o') # copy Makefile.lammps.suffix to Makefile.lammps -if suffixflag: +if suffixflag or not os.path.exists("Makefile.lammps"): + if suffix is None: + suffix = 'gfortran' print("Creating Makefile.lammps") if os.path.exists("Makefile.lammps.%s" % suffix): - cmd = 'cp Makefile.lammps.%s Makefile.lammps' % suffix - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + shutil.copyfile("Makefile.lammps.%s" % suffix, 'Makefile.lammps') diff --git a/lib/meam/.depend b/lib/meam/.depend deleted file mode 100644 index 0945fba47a..0000000000 --- a/lib/meam/.depend +++ /dev/null @@ -1,9 +0,0 @@ -# dependencies. needed for parallel make -$(DIR)meam_data.o: meam_data.F -$(DIR)meam_cleanup.o: meam_cleanup.F $(DIR)meam_data.o -$(DIR)meam_dens_final.o: meam_dens_final.F $(DIR)meam_data.o -$(DIR)meam_dens_init.o: meam_dens_init.F $(DIR)meam_data.o -$(DIR)meam_force.o: meam_force.F $(DIR)meam_data.o -$(DIR)meam_setup_done.o: meam_setup_done.F $(DIR)meam_data.o -$(DIR)meam_setup_global.o: meam_setup_global.F $(DIR)meam_data.o -$(DIR)meam_setup_param.o: meam_setup_param.F $(DIR)meam_data.o diff --git a/lib/meam/.gitignore b/lib/meam/.gitignore deleted file mode 100644 index 63a7748cf4..0000000000 --- a/lib/meam/.gitignore +++ /dev/null @@ -1 +0,0 @@ -*.mod diff --git a/lib/meam/Install.py b/lib/meam/Install.py deleted file mode 120000 index ffe709d44c..0000000000 --- a/lib/meam/Install.py +++ /dev/null @@ -1 +0,0 @@ -../Install.py \ No newline at end of file diff --git a/lib/meam/Makefile.g95 b/lib/meam/Makefile.g95 deleted file mode 100644 index 91371441bd..0000000000 --- a/lib/meam/Makefile.g95 +++ /dev/null @@ -1,57 +0,0 @@ -# * -# *_________________________________________________________________________* -# * MEAM: MODEFIED EMBEDDED ATOM METHOD * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * AUTHORS: Greg Wagner, Sandia National Laboratories * -# * CONTACT: gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.gfortran - -# ------ FILES ------ - -SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F - -FILES = $(SRC) Makefile - -# ------ DEFINITIONS ------ - -LIB = libmeam.a -OBJ = $(SRC:.F=.o) fm_exp.o - -# ------ SETTINGS ------ - -F90 = g95 -F90FLAGS = -O -fPIC -ARCHIVE = ar -ARCHFLAG = -rc -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F - $(F90) $(F90FLAGS) -c $< - -%.o:%.c - $(CC) $(F90FLAGS) -c $< - -include .depend -# ------ CLEAN ------ - -clean: - -rm *.o *.mod *~ $(LIB) - -tar: - -tar -cvf ../MEAM.tar $(FILES) diff --git a/lib/meam/Makefile.gfortran b/lib/meam/Makefile.gfortran deleted file mode 100644 index 509e4cebc3..0000000000 --- a/lib/meam/Makefile.gfortran +++ /dev/null @@ -1,61 +0,0 @@ -# * -# *_________________________________________________________________________* -# * MEAM: MODEFIED EMBEDDED ATOM METHOD * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * AUTHORS: Greg Wagner, Sandia National Laboratories * -# * CONTACT: gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.gfortran - -# ------ FILES ------ - -SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F - -FILES = $(SRC) Makefile - -# ------ DEFINITIONS ------ - -LIB = libmeam.a -OBJ = $(SRC:.F=.o) fm_exp.o - -# ------ SETTINGS ------ - -F90 = gfortran -CC = gcc -F90FLAGS = -O3 -fPIC -ffast-math -ftree-vectorize -fexpensive-optimizations -fno-second-underscore -g -#F90FLAGS = -O -ARCHIVE = ar -ARCHFLAG = -rc -LINK = g++ -LINKFLAGS = -O -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F - $(F90) $(F90FLAGS) -c $< - -%.o:%.c - $(CC) $(F90FLAGS) -c $< - -include .depend -# ------ CLEAN ------ - -clean: - -rm *.o *.mod *~ $(LIB) - -tar: - -tar -cvf ../MEAM.tar $(FILES) diff --git a/lib/meam/Makefile.ifort b/lib/meam/Makefile.ifort deleted file mode 100644 index cd3bca9882..0000000000 --- a/lib/meam/Makefile.ifort +++ /dev/null @@ -1,57 +0,0 @@ -# * -# *_________________________________________________________________________* -# * MEAM: MODEFIED EMBEDDED ATOM METHOD * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * AUTHORS: Greg Wagner, Sandia National Laboratories * -# * CONTACT: gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.ifort - -# ------ FILES ------ - -SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F - -FILES = $(SRC) Makefile - -# ------ DEFINITIONS ------ - -LIB = libmeam.a -OBJ = $(SRC:.F=.o) fm_exp.o - -# ------ SETTINGS ------ - -F90 = ifort -F90FLAGS = -O -fPIC -ARCHIVE = ar -ARCHFLAG = -rc -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F - $(F90) $(F90FLAGS) -c $< - -%.o:%.c - $(CC) $(F90FLAGS) -c $< - -include .depend -# ------ CLEAN ------ - -clean: - -rm *.o *.mod *~ $(LIB) - -tar: - -tar -cvf ../MEAM.tar $(FILES) diff --git a/lib/meam/Makefile.lammps.empty b/lib/meam/Makefile.lammps.empty deleted file mode 100644 index 10394b68ad..0000000000 --- a/lib/meam/Makefile.lammps.empty +++ /dev/null @@ -1,5 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used - -meam_SYSINC = -meam_SYSLIB = -meam_SYSPATH = diff --git a/lib/meam/Makefile.lammps.gfortran b/lib/meam/Makefile.lammps.gfortran deleted file mode 100644 index fa62c997dc..0000000000 --- a/lib/meam/Makefile.lammps.gfortran +++ /dev/null @@ -1,5 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used - -meam_SYSINC = -meam_SYSLIB = -lgfortran -meam_SYSPATH = diff --git a/lib/meam/Makefile.lammps.glory b/lib/meam/Makefile.lammps.glory deleted file mode 100644 index 153e699b72..0000000000 --- a/lib/meam/Makefile.lammps.glory +++ /dev/null @@ -1,5 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used - -meam_SYSINC = -meam_SYSLIB = -lifcore -lsvml -lompstub -limf -meam_SYSPATH = -L/opt/intel-11.1.046/lib/intel64 diff --git a/lib/meam/Makefile.lammps.ifort b/lib/meam/Makefile.lammps.ifort deleted file mode 100644 index bd4d98f929..0000000000 --- a/lib/meam/Makefile.lammps.ifort +++ /dev/null @@ -1,5 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used - -meam_SYSINC = -meam_SYSLIB = -lifcore -lsvml -lompstub -limf -meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib diff --git a/lib/meam/Makefile.mpi b/lib/meam/Makefile.mpi deleted file mode 100644 index fd3dbde555..0000000000 --- a/lib/meam/Makefile.mpi +++ /dev/null @@ -1,61 +0,0 @@ -# * -# *_________________________________________________________________________* -# * MEAM: MODEFIED EMBEDDED ATOM METHOD * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * AUTHORS: Greg Wagner, Sandia National Laboratories * -# * CONTACT: gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.empty - -# ------ FILES ------ - -SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F - -FILES = $(SRC) Makefile - -# ------ DEFINITIONS ------ - -LIB = libmeam.a -OBJ = $(SRC:.F=.o) fm_exp.o - -# ------ SETTINGS ------ - -F90 = mpifort -CC = mpicc -F90FLAGS = -O3 -fPIC -#F90FLAGS = -O -ARCHIVE = ar -ARCHFLAG = -rc -LINK = mpicxx -LINKFLAGS = -O -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F - $(F90) $(F90FLAGS) -c $< - -%.o:%.c - $(CC) $(F90FLAGS) -c $< - -include .depend -# ------ CLEAN ------ - -clean: - -rm *.o *.mod *~ $(LIB) - -tar: - -tar -cvf ../MEAM.tar $(FILES) diff --git a/lib/meam/Makefile.pgf90 b/lib/meam/Makefile.pgf90 deleted file mode 100644 index 32ce909f48..0000000000 --- a/lib/meam/Makefile.pgf90 +++ /dev/null @@ -1,57 +0,0 @@ -# * -# *_________________________________________________________________________* -# * MEAM: MODEFIED EMBEDDED ATOM METHOD * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * AUTHORS: Greg Wagner, Sandia National Laboratories * -# * CONTACT: gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.pgf90 - -# ------ FILES ------ - -SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F - -FILES = $(SRC) Makefile - -# ------ DEFINITIONS ------ - -LIB = libmeam.a -OBJ = $(SRC:.F=.o) fm_exp.o - -# ------ SETTINGS ------ - -F90 = pgf90 -F90FLAGS = -O -fPIC -ARCHIVE = ar -ARCHFLAG = -rc -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F - $(F90) $(F90FLAGS) -c $< - -%.o:%.c - $(CC) $(F90FLAGS) -c $< - -include .depend -# ------ CLEAN ------ - -clean: - -rm *.o *.mod *~ $(LIB) - -tar: - -tar -cvf ../MEAM.tar $(FILES) diff --git a/lib/meam/Makefile.serial b/lib/meam/Makefile.serial deleted file mode 120000 index c52fbcb986..0000000000 --- a/lib/meam/Makefile.serial +++ /dev/null @@ -1 +0,0 @@ -Makefile.gfortran \ No newline at end of file diff --git a/lib/meam/Makefile.tbird b/lib/meam/Makefile.tbird deleted file mode 100644 index 7253d8305b..0000000000 --- a/lib/meam/Makefile.tbird +++ /dev/null @@ -1,59 +0,0 @@ -# * -# *_________________________________________________________________________* -# * MEAM: MODEFIED EMBEDDED ATOM METHOD * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * AUTHORS: Greg Wagner, Sandia National Laboratories * -# * CONTACT: gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.glory - -# ------ FILES ------ - -SRC = meam_data.F meam_setup_done.F meam_setup_global.F meam_setup_param.F meam_dens_init.F meam_dens_final.F meam_force.F meam_cleanup.F - -FILES = $(SRC) Makefile - -# ------ DEFINITIONS ------ - -LIB = libmeam.a -OBJ = $(SRC:.F=.o) fm_exp.o - -# ------ SETTINGS ------ - -F90 = mpif90 -F90FLAGS = -O -fPIC -ARCHIVE = ar -ARCHFLAG = -rc -LINK = g++ -LINKFLAGS = -O -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F - $(F90) $(F90FLAGS) -c $< - -%.o:%.c - $(CC) $(F90FLAGS) -c $< - -include .depend -# ------ CLEAN ------ - -clean: - -rm *.o *.mod *~ $(LIB) - -tar: - -tar -cvf ../MEAM.tar $(FILES) diff --git a/lib/meam/README b/lib/meam/README deleted file mode 100644 index b3111c1317..0000000000 --- a/lib/meam/README +++ /dev/null @@ -1,51 +0,0 @@ -MEAM (modified embedded atom method) library - -Greg Wagner, Sandia National Labs -gjwagne at sandia.gov -Jan 2007 - -This library is in implementation of the MEAM potential, specifically -designed to work with LAMMPS. - -------------------------------------------------- - -This directory has source files to build a library that LAMMPS -links against when using the MEAM package. - -This library must be built with a F90 compiler, before LAMMPS is -built, so LAMMPS can link against it. - -You can type "make lib-meam" from the src directory to see help on how -to build this library via make commands, or you can do the same thing -by typing "python Install.py" from within this directory, or you can -do it manually by following the instructions below. - -Build the library using one of the provided Makefile.* files or create -your own, specific to your compiler and system. For example: - -make -f Makefile.gfortran - -When you are done building this library, two files should -exist in this directory: - -libmeam.a the library LAMMPS will link against -Makefile.lammps settings the LAMMPS Makefile will import - -Makefile.lammps is created by the make command, by copying one of the -Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the -Makefile.* files. - -IMPORTANT: You must examine the final Makefile.lammps to insure it is -correct for your system, else the LAMMPS build will likely fail. - -Makefile.lammps has settings for 3 variables: - -user-meam_SYSINC = leave blank for this package -user-meam_SYSLIB = auxiliary F90 libs needed to link a F90 lib with - a C++ program (LAMMPS) via a C++ compiler -user-meam_SYSPATH = path(s) to where those libraries are - -Because you have a F90 compiler on your system, you should have these -libraries. But you will have to figure out which ones are needed and -where they are. Examples of common configurations are in the -Makefile.lammps.* files. diff --git a/lib/meam/fm_exp.c b/lib/meam/fm_exp.c deleted file mode 100644 index 26d23b2e24..0000000000 --- a/lib/meam/fm_exp.c +++ /dev/null @@ -1,133 +0,0 @@ -/* - Copyright (c) 2012,2013 Axel Kohlmeyer - All rights reserved. - - Redistribution and use in source and binary forms, with or without - modification, are permitted provided that the following conditions - are met: - - * Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. - * Neither the name of the nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" -AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE -ARE DISCLAIMED. IN NO EVENT SHALL BE LIABLE FOR ANY -DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES -(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; -LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND -ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT -(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF -THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -*/ - -/* faster versions of 2**x, e**x, and 10**x in single and double precision. - * - * Based on the Cephes math library 2.8 - */ - -#include -#include - -/* internal definitions for the fastermath library */ - -/* IEEE 754 double precision floating point data manipulation */ -typedef union -{ - double f; - uint64_t u; - struct {int32_t i0,i1;}; -} udi_t; -#define FM_DOUBLE_BIAS 1023 -#define FM_DOUBLE_EMASK 2146435072 -#define FM_DOUBLE_MBITS 20 -#define FM_DOUBLE_MMASK 1048575 -#define FM_DOUBLE_EZERO 1072693248 - -/* generate 2**num in floating point by bitshifting */ -#define FM_DOUBLE_INIT_EXP(var,num) \ - var.i0 = 0; \ - var.i1 = (((int) num) + FM_DOUBLE_BIAS) << 20 - -/* double precision constants */ -#define FM_DOUBLE_LOG2OFE 1.4426950408889634074 -#define FM_DOUBLE_LOGEOF2 6.9314718055994530942e-1 -#define FM_DOUBLE_LOG2OF10 3.32192809488736234789 -#define FM_DOUBLE_LOG10OF2 3.0102999566398119521e-1 -#define FM_DOUBLE_LOG10OFE 4.3429448190325182765e-1 -#define FM_DOUBLE_SQRT2 1.41421356237309504880 -#define FM_DOUBLE_SQRTH 0.70710678118654752440 - -/* optimizer friendly implementation of exp2(x). - * - * strategy: - * - * split argument into an integer part and a fraction: - * ipart = floor(x+0.5); - * fpart = x - ipart; - * - * compute exp2(ipart) from setting the ieee754 exponent - * compute exp2(fpart) using a pade' approximation for x in [-0.5;0.5[ - * - * the result becomes: exp2(x) = exp2(ipart) * exp2(fpart) - */ - -static const double fm_exp2_q[] = { -/* 1.00000000000000000000e0, */ - 2.33184211722314911771e2, - 4.36821166879210612817e3 -}; -static const double fm_exp2_p[] = { - 2.30933477057345225087e-2, - 2.02020656693165307700e1, - 1.51390680115615096133e3 -}; - -static double fm_exp2(double x) -{ - double ipart, fpart, px, qx; - udi_t epart; - - ipart = floor(x+0.5); - fpart = x - ipart; - FM_DOUBLE_INIT_EXP(epart,ipart); - - x = fpart*fpart; - - px = fm_exp2_p[0]; - px = px*x + fm_exp2_p[1]; - qx = x + fm_exp2_q[0]; - px = px*x + fm_exp2_p[2]; - qx = qx*x + fm_exp2_q[1]; - - px = px * fpart; - - x = 1.0 + 2.0*(px/(qx-px)); - return epart.f*x; -} - -double fm_exp_(double *x) -{ -#if defined(__BYTE_ORDER__) -#if __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__ - return fm_exp2(FM_DOUBLE_LOG2OFE * (*x)); -#endif -#endif - return exp(*x); -} - -/* - * Local Variables: - * mode: c - * compile-command: "make -C .." - * c-basic-offset: 4 - * fill-column: 76 - * indent-tabs-mode: nil - * End: - */ diff --git a/lib/meam/meam_cleanup.F b/lib/meam/meam_cleanup.F deleted file mode 100644 index dce0c6469e..0000000000 --- a/lib/meam/meam_cleanup.F +++ /dev/null @@ -1,26 +0,0 @@ -c Declaration in pair_meam.h: -c -c void meam_cleanup() -c -c Call from PairMEAM destructor -c -c meam_cleanup() -c - - subroutine meam_cleanup - use meam_data - implicit none - - integer dealloc_error - - deallocate(phir,STAT=dealloc_error) - deallocate(phirar,STAT=dealloc_error) - deallocate(phirar1,STAT=dealloc_error) - deallocate(phirar2,STAT=dealloc_error) - deallocate(phirar3,STAT=dealloc_error) - deallocate(phirar4,STAT=dealloc_error) - deallocate(phirar5,STAT=dealloc_error) - deallocate(phirar6,STAT=dealloc_error) - - return - end diff --git a/lib/meam/meam_data.F b/lib/meam/meam_data.F deleted file mode 100644 index 719963bd59..0000000000 --- a/lib/meam/meam_data.F +++ /dev/null @@ -1,87 +0,0 @@ - - module meam_data - - integer, parameter :: maxelt = 5 - real*8 , external :: fm_exp - -c cutforce = force cutoff -c cutforcesq = force cutoff squared - - real*8 cutforce,cutforcesq - -c Ec_meam = cohesive energy -c re_meam = nearest-neighbor distance -c Omega_meam = atomic volume -c B_meam = bulk modulus -c Z_meam = number of first neighbors for reference structure -c ielt_meam = atomic number of element -c A_meam = adjustable parameter -c alpha_meam = sqrt(9*Omega*B/Ec) -c rho0_meam = density scaling parameter -c delta_meam = heat of formation for alloys -c beta[0-3]_meam = electron density constants -c t[0-3]_meam = coefficients on densities in Gamma computation -c rho_ref_meam = background density for reference structure -c ibar_meam(i) = selection parameter for Gamma function for elt i, -c lattce_meam(i,j) = lattce configuration for elt i or alloy (i,j) -c neltypes = maximum number of element type defined -c eltind = index number of pair (similar to Voigt notation; ij = ji) -c phir = pair potential function array -c phirar[1-6] = spline coeffs -c attrac_meam = attraction parameter in Rose energy -c repuls_meam = repulsion parameter in Rose energy -c nn2_meam = 1 if second nearest neighbors are to be computed, else 0 -c zbl_meam = 1 if zbl potential for small r to be use, else 0 -c emb_lin_neg = 1 if linear embedding function for rhob to be used, else 0 -c bkgd_dyn = 1 if reference densities follows Dynamo, else 0 -c Cmin_meam, Cmax_meam = min and max values in screening cutoff -c rc_meam = cutoff distance for meam -c delr_meam = cutoff region for meam -c ebound_meam = factor giving maximum boundary of sceen fcn ellipse -c augt1 = flag for whether t1 coefficient should be augmented -c ialloy = flag for newer alloy formulation (as in dynamo code) -c mix_ref_t = flag to recover "old" way of computing t in reference config -c erose_form = selection parameter for form of E_rose function -c gsmooth_factor = factor determining length of G smoothing region -c vind[23]D = Voight notation index maps for 2 and 3D -c v2D,v3D = array of factors to apply for Voight notation - -c nr,dr = pair function discretization parameters -c nrar,rdrar = spline coeff array parameters - - real*8 Ec_meam(maxelt,maxelt),re_meam(maxelt,maxelt) - real*8 Omega_meam(maxelt),Z_meam(maxelt) - real*8 A_meam(maxelt),alpha_meam(maxelt,maxelt),rho0_meam(maxelt) - real*8 delta_meam(maxelt,maxelt) - real*8 beta0_meam(maxelt),beta1_meam(maxelt) - real*8 beta2_meam(maxelt),beta3_meam(maxelt) - real*8 t0_meam(maxelt),t1_meam(maxelt) - real*8 t2_meam(maxelt),t3_meam(maxelt) - real*8 rho_ref_meam(maxelt) - integer ibar_meam(maxelt),ielt_meam(maxelt) - character*3 lattce_meam(maxelt,maxelt) - integer nn2_meam(maxelt,maxelt) - integer zbl_meam(maxelt,maxelt) - integer eltind(maxelt,maxelt) - integer neltypes - - real*8, allocatable :: phir(:,:) - - real*8, allocatable :: phirar(:,:),phirar1(:,:),phirar2(:,:), - $ phirar3(:,:),phirar4(:,:),phirar5(:,:),phirar6(:,:) - - real*8 attrac_meam(maxelt,maxelt),repuls_meam(maxelt,maxelt) - - real*8 Cmin_meam(maxelt,maxelt,maxelt) - real*8 Cmax_meam(maxelt,maxelt,maxelt) - real*8 rc_meam,delr_meam,ebound_meam(maxelt,maxelt) - integer augt1, ialloy, mix_ref_t, erose_form - integer emb_lin_neg, bkgd_dyn - real*8 gsmooth_factor - integer vind2D(3,3),vind3D(3,3,3) - integer v2D(6),v3D(10) - - integer nr,nrar - real*8 dr,rdrar - - end module diff --git a/lib/meam/meam_dens_final.F b/lib/meam/meam_dens_final.F deleted file mode 100644 index 098b00f296..0000000000 --- a/lib/meam/meam_dens_final.F +++ /dev/null @@ -1,296 +0,0 @@ -c Extern "C" declaration has the form: -c -c void meam_dens_final_(int *, int *, int *, int *, int *, double *, double *, -c int *, int *, int *, -c double *, double *, double *, double *, double *, double *, -c double *, double *, double *, double *, double *, double *, -c double *, double *, double *, double *, double *, int *); -c -c Call from pair_meam.cpp has the form: -c -c meam_dens_final_(&nlocal,&nmax,&eflag_either,&eflag_global,&eflag_atom, -c &eng_vdwl,eatom,ntype,type,fmap, -c &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0], -c &arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0],gamma,dgamma1, -c dgamma2,dgamma3,rho,rho0,rho1,rho2,rho3,frhop,&errorflag); -c - - subroutine meam_dens_final(nlocal, nmax, - $ eflag_either, eflag_global, eflag_atom, eng_vdwl, eatom, - $ ntype, type, fmap, - $ Arho1, Arho2, Arho2b, Arho3, Arho3b, t_ave, tsq_ave, - $ Gamma, dGamma1, dGamma2, dGamma3, - $ rho, rho0, rho1, rho2, rho3, fp, errorflag) - - use meam_data - implicit none - - integer nlocal, nmax, eflag_either, eflag_global, eflag_atom - integer ntype, type, fmap - real*8 eng_vdwl, eatom, Arho1, Arho2 - real*8 Arho2b, Arho3, Arho3b - real*8 t_ave, tsq_ave - real*8 Gamma, dGamma1, dGamma2, dGamma3 - real*8 rho, rho0, rho1, rho2, rho3 - real*8 fp - integer errorflag - - dimension eatom(nmax) - dimension type(nmax), fmap(ntype) - dimension Arho1(3,nmax), Arho2(6,nmax), Arho2b(nmax) - dimension Arho3(10,nmax), Arho3b(3,nmax), t_ave(3,nmax) - dimension tsq_ave(3,nmax) - dimension Gamma(nmax), dGamma1(nmax), dGamma2(nmax) - dimension dGamma3(nmax), rho(nmax), rho0(nmax) - dimension rho1(nmax), rho2(nmax), rho3(nmax) - dimension fp(nmax) - - integer i, elti - integer m - real*8 rhob, G, dG, Gbar, dGbar, gam, shp(3), shpi(3), Z - real*8 B, denom, rho_bkgd - -c Complete the calculation of density - - do i = 1,nlocal - - elti = fmap(type(i)) - if (elti.gt.0) then - rho1(i) = 0.d0 - rho2(i) = -1.d0/3.d0*Arho2b(i)*Arho2b(i) - rho3(i) = 0.d0 - do m = 1,3 - rho1(i) = rho1(i) + Arho1(m,i)*Arho1(m,i) - rho3(i) = rho3(i) - 3.d0/5.d0*Arho3b(m,i)*Arho3b(m,i) - enddo - do m = 1,6 - rho2(i) = rho2(i) + v2D(m)*Arho2(m,i)*Arho2(m,i) - enddo - do m = 1,10 - rho3(i) = rho3(i) + v3D(m)*Arho3(m,i)*Arho3(m,i) - enddo - - if( rho0(i) .gt. 0.0 ) then - if (ialloy.eq.1) then - if (tsq_ave(1,i) .ne. 0.0d0) then - t_ave(1,i) = t_ave(1,i)/tsq_ave(1,i) - else - t_ave(1,i) = 0.0d0 - endif - if (tsq_ave(2,i) .ne. 0.0d0) then - t_ave(2,i) = t_ave(2,i)/tsq_ave(2,i) - else - t_ave(2,i) = 0.0d0 - endif - if (tsq_ave(3,i) .ne. 0.0d0) then - t_ave(3,i) = t_ave(3,i)/tsq_ave(3,i) - else - t_ave(3,i) = 0.0d0 - endif - else if (ialloy.eq.2) then - t_ave(1,i) = t1_meam(elti) - t_ave(2,i) = t2_meam(elti) - t_ave(3,i) = t3_meam(elti) - else - t_ave(1,i) = t_ave(1,i)/rho0(i) - t_ave(2,i) = t_ave(2,i)/rho0(i) - t_ave(3,i) = t_ave(3,i)/rho0(i) - endif - endif - - Gamma(i) = t_ave(1,i)*rho1(i) - $ + t_ave(2,i)*rho2(i) + t_ave(3,i)*rho3(i) - - if( rho0(i) .gt. 0.0 ) then - Gamma(i) = Gamma(i)/(rho0(i)*rho0(i)) - end if - - Z = Z_meam(elti) - - call G_gam(Gamma(i),ibar_meam(elti), - $ gsmooth_factor,G,errorflag) - if (errorflag.ne.0) return - call get_shpfcn(shp,lattce_meam(elti,elti)) - if (ibar_meam(elti).le.0) then - Gbar = 1.d0 - dGbar = 0.d0 - else - if (mix_ref_t.eq.1) then - gam = (t_ave(1,i)*shp(1)+t_ave(2,i)*shp(2) - $ +t_ave(3,i)*shp(3))/(Z*Z) - else - gam = (t1_meam(elti)*shp(1)+t2_meam(elti)*shp(2) - $ +t3_meam(elti)*shp(3))/(Z*Z) - endif - call G_gam(gam,ibar_meam(elti),gsmooth_factor, - $ Gbar,errorflag) - endif - rho(i) = rho0(i) * G - - if (mix_ref_t.eq.1) then - if (ibar_meam(elti).le.0) then - Gbar = 1.d0 - dGbar = 0.d0 - else - gam = (t_ave(1,i)*shp(1)+t_ave(2,i)*shp(2) - $ +t_ave(3,i)*shp(3))/(Z*Z) - call dG_gam(gam,ibar_meam(elti),gsmooth_factor, - $ Gbar,dGbar) - endif - rho_bkgd = rho0_meam(elti)*Z*Gbar - else - if (bkgd_dyn.eq.1) then - rho_bkgd = rho0_meam(elti)*Z - else - rho_bkgd = rho_ref_meam(elti) - endif - endif - rhob = rho(i)/rho_bkgd - denom = 1.d0/rho_bkgd - - call dG_gam(Gamma(i),ibar_meam(elti),gsmooth_factor,G,dG) - - dGamma1(i) = (G - 2*dG*Gamma(i))*denom - - if( rho0(i) .ne. 0.d0 ) then - dGamma2(i) = (dG/rho0(i))*denom - else - dGamma2(i) = 0.d0 - end if - -c dGamma3 is nonzero only if we are using the "mixed" rule for -c computing t in the reference system (which is not correct, but -c included for backward compatibility - if (mix_ref_t.eq.1) then - dGamma3(i) = rho0(i)*G*dGbar/(Gbar*Z*Z)*denom - else - dGamma3(i) = 0.0 - endif - - B = A_meam(elti)*Ec_meam(elti,elti) - - if( rhob .ne. 0.d0 ) then - if (emb_lin_neg.eq.1 .and. rhob.le.0) then - fp(i) = -B - else - fp(i) = B*(log(rhob)+1.d0) - endif - if (eflag_either.ne.0) then - if (eflag_global.ne.0) then - if (emb_lin_neg.eq.1 .and. rhob.le.0) then - eng_vdwl = eng_vdwl - B*rhob - else - eng_vdwl = eng_vdwl + B*rhob*log(rhob) - endif - endif - if (eflag_atom.ne.0) then - if (emb_lin_neg.eq.1 .and. rhob.le.0) then - eatom(i) = eatom(i) - B*rhob - else - eatom(i) = eatom(i) + B*rhob*log(rhob) - endif - endif - endif - else - if (emb_lin_neg.eq.1) then - fp(i) = -B - else - fp(i) = B - endif - endif - endif - enddo - - return - end - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc - - subroutine G_gam(Gamma,ibar,gsmooth_factor,G,errorflag) -c Compute G(Gamma) based on selection flag ibar: -c 0 => G = sqrt(1+Gamma) -c 1 => G = exp(Gamma/2) -c 2 => not implemented -c 3 => G = 2/(1+exp(-Gamma)) -c 4 => G = sqrt(1+Gamma) -c -5 => G = +-sqrt(abs(1+Gamma)) - use meam_data , only: fm_exp - implicit none - real*8 Gamma,G - real*8 gsmooth_factor, gsmooth_switchpoint - integer ibar, errorflag - if (ibar.eq.0.or.ibar.eq.4) then - gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor+1) - if (Gamma.lt.gsmooth_switchpoint) then -c e.g. gsmooth_factor is 99, then: -c gsmooth_switchpoint = -0.99 -c G = 0.01*(-0.99/Gamma)**99 - G = 1/(gsmooth_factor+1) - $ *(gsmooth_switchpoint/Gamma)**gsmooth_factor - G = sqrt(G) - else - G = sqrt(1.d0+Gamma) - endif - else if (ibar.eq.1) then - G = fm_exp(Gamma/2.d0) - else if (ibar.eq.3) then - G = 2.d0/(1.d0+exp(-Gamma)) - else if (ibar.eq.-5) then - if ((1.d0+Gamma).ge.0) then - G = sqrt(1.d0+Gamma) - else - G = -sqrt(-1.d0-Gamma) - endif - else - errorflag = 1 - endif - return - end - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc - - subroutine dG_gam(Gamma,ibar,gsmooth_factor,G,dG) -c Compute G(Gamma) and dG(gamma) based on selection flag ibar: -c 0 => G = sqrt(1+Gamma) -c 1 => G = fm_exp(Gamma/2) -c 2 => not implemented -c 3 => G = 2/(1+fm_exp(-Gamma)) -c 4 => G = sqrt(1+Gamma) -c -5 => G = +-sqrt(abs(1+Gamma)) - use meam_data , only: fm_exp - real*8 Gamma,G,dG - real*8 gsmooth_factor, gsmooth_switchpoint - integer ibar - if (ibar.eq.0.or.ibar.eq.4) then - gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor+1) - if (Gamma.lt.gsmooth_switchpoint) then -c e.g. gsmooth_factor is 99, then: -c gsmooth_switchpoint = -0.99 -c G = 0.01*(-0.99/Gamma)**99 - G = 1/(gsmooth_factor+1) - $ *(gsmooth_switchpoint/Gamma)**gsmooth_factor - G = sqrt(G) - dG = -gsmooth_factor*G/(2.0*Gamma) - else - G = sqrt(1.d0+Gamma) - dG = 1.d0/(2.d0*G) - endif - else if (ibar.eq.1) then - G = fm_exp(Gamma/2.d0) - dG = G/2.d0 - else if (ibar.eq.3) then - G = 2.d0/(1.d0+fm_exp(-Gamma)) - dG = G*(2.d0-G)/2 - else if (ibar.eq.-5) then - if ((1.d0+Gamma).ge.0) then - G = sqrt(1.d0+Gamma) - dG = 1.d0/(2.d0*G) - else - G = -sqrt(-1.d0-Gamma) - dG = -1.d0/(2.d0*G) - endif - endif - return - end - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc diff --git a/lib/meam/meam_dens_init.F b/lib/meam/meam_dens_init.F deleted file mode 100644 index 2ca2558135..0000000000 --- a/lib/meam/meam_dens_init.F +++ /dev/null @@ -1,564 +0,0 @@ -c Extern "C" declaration has the form: -c -c void meam_dens_init_(int *, int *, int *, double *, int *, int *, int *, double *, -c int *, int *, int *, int *, -c double *, double *, double *, double *, double *, double *, -c double *, double *, double *, double *, double *, int *); -c -c -c Call from pair_meam.cpp has the form: -c -c meam_dens_init_(&i,&nmax,ntype,type,fmap,&x[0][0], -c &numneigh[i],firstneigh[i],&numneigh_full[i],firstneigh_full[i], -c &scrfcn[offset],&dscrfcn[offset],&fcpair[offset], -c rho0,&arho1[0][0],&arho2[0][0],arho2b, -c &arho3[0][0],&arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0],&errorflag); -c - - subroutine meam_dens_init(i, nmax, - $ ntype, type, fmap, x, - $ numneigh, firstneigh, - $ numneigh_full, firstneigh_full, - $ scrfcn, dscrfcn, fcpair, rho0, arho1, arho2, arho2b, - $ arho3, arho3b, t_ave, tsq_ave, errorflag) - - use meam_data - implicit none - - integer i, nmax, ntype, type, fmap - real*8 x - integer numneigh, firstneigh, numneigh_full, firstneigh_full - real*8 scrfcn, dscrfcn, fcpair - real*8 rho0, arho1, arho2 - real*8 arho2b, arho3, arho3b, t_ave, tsq_ave - integer errorflag - integer j,jn - - dimension x(3,nmax) - dimension type(nmax), fmap(ntype) - dimension firstneigh(numneigh), firstneigh_full(numneigh_full) - dimension scrfcn(numneigh), dscrfcn(numneigh), fcpair(numneigh) - dimension rho0(nmax), arho1(3,nmax), arho2(6,nmax) - dimension arho2b(nmax), arho3(10,nmax), arho3b(3,nmax) - dimension t_ave(3,nmax), tsq_ave(3,nmax) - - errorflag = 0 - -c Compute screening function and derivatives - call getscreen(i, nmax, scrfcn, dscrfcn, fcpair, x, - $ numneigh, firstneigh, - $ numneigh_full, firstneigh_full, - $ ntype, type, fmap) - -c Calculate intermediate density terms to be communicated - call calc_rho1(i, nmax, ntype, type, fmap, x, - $ numneigh, firstneigh, - $ scrfcn, fcpair, rho0, arho1, arho2, arho2b, - $ arho3, arho3b, t_ave, tsq_ave) - - return - end - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc - - subroutine getscreen(i, nmax, scrfcn, dscrfcn, fcpair, x, - $ numneigh, firstneigh, - $ numneigh_full, firstneigh_full, - $ ntype, type, fmap) - - use meam_data - implicit none - - integer i, nmax - real*8 scrfcn, dscrfcn, fcpair, x - integer numneigh, firstneigh, numneigh_full, firstneigh_full - integer ntype, type, fmap - - dimension scrfcn(numneigh), dscrfcn(numneigh) - dimension fcpair(numneigh), x(3,nmax) - dimension firstneigh(numneigh), firstneigh_full(numneigh_full) - dimension type(nmax), fmap(ntype) - - integer jn,j,kn,k - integer elti,eltj,eltk - real*8 xitmp,yitmp,zitmp,delxij,delyij,delzij,rij2,rij - real*8 xjtmp,yjtmp,zjtmp,delxik,delyik,delzik,rik2,rik - real*8 xktmp,yktmp,zktmp,delxjk,delyjk,delzjk,rjk2,rjk - real*8 xik,xjk,sij,fcij,sfcij,dfcij,sikj,dfikj,cikj - real*8 Cmin,Cmax,delc,ebound,rbound,a,coef1,coef2 - real*8 coef1a,coef1b,coef2a,coef2b - real*8 dcikj - real*8 dC1a,dC1b,dC2a,dC2b - real*8 rnorm,fc,dfc,drinv - - drinv = 1.d0/delr_meam - elti = fmap(type(i)) - - if (elti.gt.0) then - - xitmp = x(1,i) - yitmp = x(2,i) - zitmp = x(3,i) - - do jn = 1,numneigh - j = firstneigh(jn) - - eltj = fmap(type(j)) - if (eltj.gt.0) then - -c First compute screening function itself, sij - xjtmp = x(1,j) - yjtmp = x(2,j) - zjtmp = x(3,j) - delxij = xjtmp - xitmp - delyij = yjtmp - yitmp - delzij = zjtmp - zitmp - rij2 = delxij*delxij + delyij*delyij + delzij*delzij - rij = sqrt(rij2) - if (rij.gt.rc_meam) then - fcij = 0.0 - dfcij = 0.d0 - sij = 0.d0 - else - rnorm = (rc_meam-rij)*drinv - call screen(i, j, nmax, x, rij2, sij, - $ numneigh_full, firstneigh_full, ntype, type, fmap) - call dfcut(rnorm,fc,dfc) - fcij = fc - dfcij = dfc*drinv - endif - -c Now compute derivatives - dscrfcn(jn) = 0.d0 - sfcij = sij*fcij - if (sfcij.eq.0.d0.or.sfcij.eq.1.d0) goto 100 - rbound = ebound_meam(elti,eltj) * rij2 - do kn = 1,numneigh_full - k = firstneigh_full(kn) - if (k.eq.j) goto 10 - eltk = fmap(type(k)) - if (eltk.eq.0) goto 10 - xktmp = x(1,k) - yktmp = x(2,k) - zktmp = x(3,k) - delxjk = xktmp - xjtmp - delyjk = yktmp - yjtmp - delzjk = zktmp - zjtmp - rjk2 = delxjk*delxjk + delyjk*delyjk + delzjk*delzjk - if (rjk2.gt.rbound) goto 10 - delxik = xktmp - xitmp - delyik = yktmp - yitmp - delzik = zktmp - zitmp - rik2 = delxik*delxik + delyik*delyik + delzik*delzik - if (rik2.gt.rbound) goto 10 - xik = rik2/rij2 - xjk = rjk2/rij2 - a = 1 - (xik-xjk)*(xik-xjk) -c if a < 0, then ellipse equation doesn't describe this case and -c atom k can't possibly screen i-j - if (a.le.0.d0) goto 10 - cikj = (2.d0*(xik+xjk) + a - 2.d0)/a - Cmax = Cmax_meam(elti,eltj,eltk) - Cmin = Cmin_meam(elti,eltj,eltk) - if (cikj.ge.Cmax) then - goto 10 -c Note that cikj may be slightly negative (within numerical -c tolerance) if atoms are colinear, so don't reject that case here -c (other negative cikj cases were handled by the test on "a" above) -c Note that we never have 0 ebound*rijsq, atom k is definitely outside the ellipse - rbound = ebound_meam(elti,eltj)*rijsq - - do nk = 1,numneigh_full - k = firstneigh_full(nk) - eltk = fmap(type(k)) - if (k.eq.j) goto 10 - delxjk = x(1,k) - x(1,j) - delyjk = x(2,k) - x(2,j) - delzjk = x(3,k) - x(3,j) - rjksq = delxjk*delxjk + delyjk*delyjk + delzjk*delzjk - if (rjksq.gt.rbound) goto 10 - delxik = x(1,k) - x(1,i) - delyik = x(2,k) - x(2,i) - delzik = x(3,k) - x(3,i) - riksq = delxik*delxik + delyik*delyik + delzik*delzik - if (riksq.gt.rbound) goto 10 - xik = riksq/rijsq - xjk = rjksq/rijsq - a = 1 - (xik-xjk)*(xik-xjk) -c if a < 0, then ellipse equation doesn't describe this case and -c atom k can't possibly screen i-j - if (a.le.0.d0) goto 10 - cikj = (2.d0*(xik+xjk) + a - 2.d0)/a - Cmax = Cmax_meam(elti,eltj,eltk) - Cmin = Cmin_meam(elti,eltj,eltk) - if (cikj.ge.Cmax) then - goto 10 -c note that cikj may be slightly negative (within numerical -c tolerance) if atoms are colinear, so don't reject that case here -c (other negative cikj cases were handled by the test on "a" above) - else if (cikj.le.Cmin) then - sij = 0.d0 - goto 20 - else - delc = Cmax - Cmin - cikj = (cikj-Cmin)/delc - call fcut(cikj,sikj) - endif - sij = sij * sikj - 10 continue - enddo - - 20 continue - - return - end - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc - - subroutine dsij(i,j,k,jn,nmax,numneigh,rij2,dsij1,dsij2, - $ ntype,type,fmap,x,scrfcn,fcpair) -c Inputs: i,j,k = id's of 3 atom triplet -c jn = id of i-j pair -c rij2 = squared distance between i and j -c Outputs: dsij1 = deriv. of sij w.r.t. rik -c dsij2 = deriv. of sij w.r.t. rjk - use meam_data - implicit none - integer i,j,k,jn,nmax,numneigh - integer elti,eltj,eltk - real*8 rij2,rik2,rjk2,dsij1,dsij2 - integer ntype, type, fmap - real*8 x, scrfcn, fcpair - - dimension type(nmax), fmap(ntype) - dimension x(3,nmax), scrfcn(numneigh), fcpair(numneigh) - - real*8 dxik,dyik,dzik - real*8 dxjk,dyjk,dzjk - real*8 rbound,delc,sij,xik,xjk,cikj,sikj,dfc,a - real*8 Cmax,Cmin,dCikj1,dCikj2 - - sij = scrfcn(jn)*fcpair(jn) - elti = fmap(type(i)) - eltj = fmap(type(j)) - eltk = fmap(type(k)) - Cmax = Cmax_meam(elti,eltj,eltk) - Cmin = Cmin_meam(elti,eltj,eltk) - - dsij1 = 0.d0 - dsij2 = 0.d0 - if ((sij.ne.0.d0).and.(sij.ne.1.d0)) then - rbound = rij2*ebound_meam(elti,eltj) - delc = Cmax-Cmin - dxjk = x(1,k) - x(1,j) - dyjk = x(2,k) - x(2,j) - dzjk = x(3,k) - x(3,j) - rjk2 = dxjk*dxjk + dyjk*dyjk + dzjk*dzjk - if (rjk2.le.rbound) then - dxik = x(1,k) - x(1,i) - dyik = x(2,k) - x(2,i) - dzik = x(3,k) - x(3,i) - rik2 = dxik*dxik + dyik*dyik + dzik*dzik - if (rik2.le.rbound) then - xik = rik2/rij2 - xjk = rjk2/rij2 - a = 1 - (xik-xjk)*(xik-xjk) - if (a.ne.0.d0) then - cikj = (2.d0*(xik+xjk) + a - 2.d0)/a - if (cikj.ge.Cmin.and.cikj.le.Cmax) then - cikj = (cikj-Cmin)/delc - call dfcut(cikj,sikj,dfc) - call dCfunc2(rij2,rik2,rjk2,dCikj1,dCikj2) - a = sij/delc*dfc/sikj - dsij1 = a*dCikj1 - dsij2 = a*dCikj2 - endif - endif - endif - endif - endif - - return - end - - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc - - subroutine fcut(xi,fc) -c cutoff function - implicit none - real*8 xi,fc - real*8 a - if (xi.ge.1.d0) then - fc = 1.d0 - else if (xi.le.0.d0) then - fc = 0.d0 - else - a = 1.d0-xi - a = a*a - a = a*a - a = 1.d0-a - fc = a*a -c fc = xi - endif - return - end - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc - - subroutine dfcut(xi,fc,dfc) -c cutoff function and its derivative - implicit none - real*8 xi,fc,dfc,a,a3,a4 - if (xi.ge.1.d0) then - fc = 1.d0 - dfc = 0.d0 - else if (xi.le.0.d0) then - fc = 0.d0 - dfc = 0.d0 - else - a = 1.d0-xi - a3 = a*a*a - a4 = a*a3 - fc = (1.d0-a4)**2 - dfc = 8*(1.d0-a4)*a3 -c fc = xi -c dfc = 1.d0 - endif - return - end - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc - - subroutine dCfunc(rij2,rik2,rjk2,dCikj) -c Inputs: rij,rij2,rik2,rjk2 -c Outputs: dCikj = derivative of Cikj w.r.t. rij - implicit none - real*8 rij2,rik2,rjk2,dCikj - real*8 rij4,a,b,denom - - rij4 = rij2*rij2 - a = rik2-rjk2 - b = rik2+rjk2 - denom = rij4 - a*a - denom = denom*denom - dCikj = -4*(-2*rij2*a*a + rij4*b + a*a*b)/denom - return - end - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc - - subroutine dCfunc2(rij2,rik2,rjk2,dCikj1,dCikj2) -c Inputs: rij,rij2,rik2,rjk2 -c Outputs: dCikj1 = derivative of Cikj w.r.t. rik -c dCikj2 = derivative of Cikj w.r.t. rjk - implicit none - real*8 rij2,rik2,rjk2,dCikj1,dCikj2 - real*8 rij4,rik4,rjk4,a,b,denom - - rij4 = rij2*rij2 - rik4 = rik2*rik2 - rjk4 = rjk2*rjk2 - a = rik2-rjk2 - b = rik2+rjk2 - denom = rij4 - a*a - denom = denom*denom - dCikj1 = 4*rij2*(rij4 + rik4 + 2*rik2*rjk2 - 3*rjk4 - 2*rij2*a)/ - $ denom - dCikj2 = 4*rij2*(rij4 - 3*rik4 + 2*rik2*rjk2 + rjk4 + 2*rij2*a)/ - $ denom - return - end - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc - - - - diff --git a/lib/meam/meam_force.F b/lib/meam/meam_force.F deleted file mode 100644 index 1297eb2170..0000000000 --- a/lib/meam/meam_force.F +++ /dev/null @@ -1,608 +0,0 @@ -c Extern "C" declaration has the form: -c -c void meam_force_(int *, int *, int *, double *, int *, int *, int *, double *, -c int *, int *, int *, int *, double *, double *, -c double *, double *, double *, double *, double *, double *, -c double *, double *, double *, double *, double *, double *, -c double *, double *, double *, double *, double *, double *, int *); -c -c Call from pair_meam.cpp has the form: -c -c meam_force_(&i,&nmax,&eflag_either,&eflag_global,&eflag_atom,&vflag_atom, -c &eng_vdwl,eatom,&ntype,type,fmap,&x[0][0], -c &numneigh[i],firstneigh[i],&numneigh_full[i],firstneigh_full[i], -c &scrfcn[offset],&dscrfcn[offset],&fcpair[offset], -c dgamma1,dgamma2,dgamma3,rho0,rho1,rho2,rho3,frhop, -c &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0],&arho3b[0][0], -c &t_ave[0][0],&tsq_ave[0][0],&f[0][0],&vatom[0][0],&errorflag); -c - - subroutine meam_force(i, nmax, - $ eflag_either, eflag_global, eflag_atom, vflag_atom, - $ eng_vdwl, eatom, ntype, type, fmap, x, - $ numneigh, firstneigh, numneigh_full, firstneigh_full, - $ scrfcn, dscrfcn, fcpair, - $ dGamma1, dGamma2, dGamma3, rho0, rho1, rho2, rho3, fp, - $ Arho1, Arho2, Arho2b, Arho3, Arho3b, t_ave, tsq_ave, f, - $ vatom, errorflag) - - use meam_data - implicit none - - integer eflag_either, eflag_global, eflag_atom, vflag_atom - integer nmax, ntype, type, fmap - real*8 eng_vdwl, eatom, x - integer numneigh, firstneigh, numneigh_full, firstneigh_full - real*8 scrfcn, dscrfcn, fcpair - real*8 dGamma1, dGamma2, dGamma3 - real*8 rho0, rho1, rho2, rho3, fp - real*8 Arho1, Arho2, Arho2b - real*8 Arho3, Arho3b - real*8 t_ave, tsq_ave, f, vatom - integer errorflag - - dimension eatom(nmax) - dimension type(nmax), fmap(ntype) - dimension x(3,nmax) - dimension firstneigh(numneigh), firstneigh_full(numneigh_full) - dimension scrfcn(numneigh), dscrfcn(numneigh), fcpair(numneigh) - dimension dGamma1(nmax), dGamma2(nmax), dGamma3(nmax) - dimension rho0(nmax), rho1(nmax), rho2(nmax), rho3(nmax), fp(nmax) - dimension Arho1(3,nmax), Arho2(6,nmax), Arho2b(nmax) - dimension Arho3(10,nmax), Arho3b(3,nmax) - dimension t_ave(3,nmax), tsq_ave(3,nmax), f(3,nmax), vatom(6,nmax) - - integer i,j,jn,k,kn,kk,m,n,p,q - integer nv2,nv3,elti,eltj,eltk,ind - real*8 xitmp,yitmp,zitmp,delij(3),delref(3),rij2,rij,rij3 - real*8 delik(3),deljk(3),v(6),fi(3),fj(3) - real*8 Eu,astar,astarp,third,sixth - real*8 pp,phiforce,dUdrij,dUdsij,dUdrijm(3),force,forcem - real*8 B,r,recip,phi,phip,rhop,a - real*8 sij,fcij,dfcij,ds(3) - real*8 a0,a1,a1i,a1j,a2,a2i,a2j - real*8 a3i,a3j,a3i1,a3i2,a3j1,a3j2 - real*8 G,dG,Gbar,dGbar,gam,shpi(3),shpj(3),Z,denom - real*8 ai,aj,ro0i,ro0j,invrei,invrej - real*8 b0,rhoa0j,drhoa0j,rhoa0i,drhoa0i - real*8 b1,rhoa1j,drhoa1j,rhoa1i,drhoa1i - real*8 b2,rhoa2j,drhoa2j,rhoa2i,drhoa2i - real*8 a3,a3a,b3,rhoa3j,drhoa3j,rhoa3i,drhoa3i - real*8 drho0dr1,drho0dr2,drho0ds1,drho0ds2 - real*8 drho1dr1,drho1dr2,drho1ds1,drho1ds2 - real*8 drho1drm1(3),drho1drm2(3) - real*8 drho2dr1,drho2dr2,drho2ds1,drho2ds2 - real*8 drho2drm1(3),drho2drm2(3) - real*8 drho3dr1,drho3dr2,drho3ds1,drho3ds2 - real*8 drho3drm1(3),drho3drm2(3) - real*8 dt1dr1,dt1dr2,dt1ds1,dt1ds2 - real*8 dt2dr1,dt2dr2,dt2ds1,dt2ds2 - real*8 dt3dr1,dt3dr2,dt3ds1,dt3ds2 - real*8 drhodr1,drhodr2,drhods1,drhods2,drhodrm1(3),drhodrm2(3) - real*8 arg,arg1,arg2 - real*8 arg1i1,arg1j1,arg1i2,arg1j2,arg2i2,arg2j2 - real*8 arg1i3,arg1j3,arg2i3,arg2j3,arg3i3,arg3j3 - real*8 dsij1,dsij2,force1,force2 - real*8 t1i,t2i,t3i,t1j,t2j,t3j - - errorflag = 0 - third = 1.0/3.0 - sixth = 1.0/6.0 - -c Compute forces atom i - - elti = fmap(type(i)) - - if (elti.gt.0) then - xitmp = x(1,i) - yitmp = x(2,i) - zitmp = x(3,i) - -c Treat each pair - do jn = 1,numneigh - - j = firstneigh(jn) - eltj = fmap(type(j)) - - if (scrfcn(jn).ne.0.d0.and.eltj.gt.0) then - - sij = scrfcn(jn)*fcpair(jn) - delij(1) = x(1,j) - xitmp - delij(2) = x(2,j) - yitmp - delij(3) = x(3,j) - zitmp - rij2 = delij(1)*delij(1) + delij(2)*delij(2) - $ + delij(3)*delij(3) - if (rij2.lt.cutforcesq) then - rij = sqrt(rij2) - r = rij - -c Compute phi and phip - ind = eltind(elti,eltj) - pp = rij*rdrar + 1.0D0 - kk = pp - kk = min(kk,nrar-1) - pp = pp - kk - pp = min(pp,1.0D0) - phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp - $ + phirar1(kk,ind))*pp + phirar(kk,ind) - phip = (phirar6(kk,ind)*pp + phirar5(kk,ind))*pp - $ + phirar4(kk,ind) - recip = 1.0d0/r - - if (eflag_either.ne.0) then - if (eflag_global.ne.0) eng_vdwl = eng_vdwl + phi*sij - if (eflag_atom.ne.0) then - eatom(i) = eatom(i) + 0.5*phi*sij - eatom(j) = eatom(j) + 0.5*phi*sij - endif - endif - -c write(1,*) "force_meamf: phi: ",phi -c write(1,*) "force_meamf: phip: ",phip - -c Compute pair densities and derivatives - invrei = 1.d0/re_meam(elti,elti) - ai = rij*invrei - 1.d0 - ro0i = rho0_meam(elti) - rhoa0i = ro0i*fm_exp(-beta0_meam(elti)*ai) - drhoa0i = -beta0_meam(elti)*invrei*rhoa0i - rhoa1i = ro0i*fm_exp(-beta1_meam(elti)*ai) - drhoa1i = -beta1_meam(elti)*invrei*rhoa1i - rhoa2i = ro0i*fm_exp(-beta2_meam(elti)*ai) - drhoa2i = -beta2_meam(elti)*invrei*rhoa2i - rhoa3i = ro0i*fm_exp(-beta3_meam(elti)*ai) - drhoa3i = -beta3_meam(elti)*invrei*rhoa3i - - if (elti.ne.eltj) then - invrej = 1.d0/re_meam(eltj,eltj) - aj = rij*invrej - 1.d0 - ro0j = rho0_meam(eltj) - rhoa0j = ro0j*fm_exp(-beta0_meam(eltj)*aj) - drhoa0j = -beta0_meam(eltj)*invrej*rhoa0j - rhoa1j = ro0j*fm_exp(-beta1_meam(eltj)*aj) - drhoa1j = -beta1_meam(eltj)*invrej*rhoa1j - rhoa2j = ro0j*fm_exp(-beta2_meam(eltj)*aj) - drhoa2j = -beta2_meam(eltj)*invrej*rhoa2j - rhoa3j = ro0j*fm_exp(-beta3_meam(eltj)*aj) - drhoa3j = -beta3_meam(eltj)*invrej*rhoa3j - else - rhoa0j = rhoa0i - drhoa0j = drhoa0i - rhoa1j = rhoa1i - drhoa1j = drhoa1i - rhoa2j = rhoa2i - drhoa2j = drhoa2i - rhoa3j = rhoa3i - drhoa3j = drhoa3i - endif - - if (ialloy.eq.1) then - rhoa1j = rhoa1j * t1_meam(eltj) - rhoa2j = rhoa2j * t2_meam(eltj) - rhoa3j = rhoa3j * t3_meam(eltj) - rhoa1i = rhoa1i * t1_meam(elti) - rhoa2i = rhoa2i * t2_meam(elti) - rhoa3i = rhoa3i * t3_meam(elti) - drhoa1j = drhoa1j * t1_meam(eltj) - drhoa2j = drhoa2j * t2_meam(eltj) - drhoa3j = drhoa3j * t3_meam(eltj) - drhoa1i = drhoa1i * t1_meam(elti) - drhoa2i = drhoa2i * t2_meam(elti) - drhoa3i = drhoa3i * t3_meam(elti) - endif - - nv2 = 1 - nv3 = 1 - arg1i1 = 0.d0 - arg1j1 = 0.d0 - arg1i2 = 0.d0 - arg1j2 = 0.d0 - arg1i3 = 0.d0 - arg1j3 = 0.d0 - arg3i3 = 0.d0 - arg3j3 = 0.d0 - do n = 1,3 - do p = n,3 - do q = p,3 - arg = delij(n)*delij(p)*delij(q)*v3D(nv3) - arg1i3 = arg1i3 + Arho3(nv3,i)*arg - arg1j3 = arg1j3 - Arho3(nv3,j)*arg - nv3 = nv3+1 - enddo - arg = delij(n)*delij(p)*v2D(nv2) - arg1i2 = arg1i2 + Arho2(nv2,i)*arg - arg1j2 = arg1j2 + Arho2(nv2,j)*arg - nv2 = nv2+1 - enddo - arg1i1 = arg1i1 + Arho1(n,i)*delij(n) - arg1j1 = arg1j1 - Arho1(n,j)*delij(n) - arg3i3 = arg3i3 + Arho3b(n,i)*delij(n) - arg3j3 = arg3j3 - Arho3b(n,j)*delij(n) - enddo - -c rho0 terms - drho0dr1 = drhoa0j * sij - drho0dr2 = drhoa0i * sij - -c rho1 terms - a1 = 2*sij/rij - drho1dr1 = a1*(drhoa1j-rhoa1j/rij)*arg1i1 - drho1dr2 = a1*(drhoa1i-rhoa1i/rij)*arg1j1 - a1 = 2.d0*sij/rij - do m = 1,3 - drho1drm1(m) = a1*rhoa1j*Arho1(m,i) - drho1drm2(m) = -a1*rhoa1i*Arho1(m,j) - enddo - -c rho2 terms - a2 = 2*sij/rij2 - drho2dr1 = a2*(drhoa2j - 2*rhoa2j/rij)*arg1i2 - $ - 2.d0/3.d0*Arho2b(i)*drhoa2j*sij - drho2dr2 = a2*(drhoa2i - 2*rhoa2i/rij)*arg1j2 - $ - 2.d0/3.d0*Arho2b(j)*drhoa2i*sij - a2 = 4*sij/rij2 - do m = 1,3 - drho2drm1(m) = 0.d0 - drho2drm2(m) = 0.d0 - do n = 1,3 - drho2drm1(m) = drho2drm1(m) - $ + Arho2(vind2D(m,n),i)*delij(n) - drho2drm2(m) = drho2drm2(m) - $ - Arho2(vind2D(m,n),j)*delij(n) - enddo - drho2drm1(m) = a2*rhoa2j*drho2drm1(m) - drho2drm2(m) = -a2*rhoa2i*drho2drm2(m) - enddo - -c rho3 terms - rij3 = rij*rij2 - a3 = 2*sij/rij3 - a3a = 6.d0/5.d0*sij/rij - drho3dr1 = a3*(drhoa3j - 3*rhoa3j/rij)*arg1i3 - $ - a3a*(drhoa3j - rhoa3j/rij)*arg3i3 - drho3dr2 = a3*(drhoa3i - 3*rhoa3i/rij)*arg1j3 - $ - a3a*(drhoa3i - rhoa3i/rij)*arg3j3 - a3 = 6*sij/rij3 - a3a = 6*sij/(5*rij) - do m = 1,3 - drho3drm1(m) = 0.d0 - drho3drm2(m) = 0.d0 - nv2 = 1 - do n = 1,3 - do p = n,3 - arg = delij(n)*delij(p)*v2D(nv2) - drho3drm1(m) = drho3drm1(m) - $ + Arho3(vind3D(m,n,p),i)*arg - drho3drm2(m) = drho3drm2(m) - $ + Arho3(vind3D(m,n,p),j)*arg - nv2 = nv2 + 1 - enddo - enddo - drho3drm1(m) = (a3*drho3drm1(m) - a3a*Arho3b(m,i)) - $ *rhoa3j - drho3drm2(m) = (-a3*drho3drm2(m) + a3a*Arho3b(m,j)) - $ *rhoa3i - enddo - -c Compute derivatives of weighting functions t wrt rij - t1i = t_ave(1,i) - t2i = t_ave(2,i) - t3i = t_ave(3,i) - t1j = t_ave(1,j) - t2j = t_ave(2,j) - t3j = t_ave(3,j) - - if (ialloy.eq.1) then - - a1i = 0.d0 - a1j = 0.d0 - a2i = 0.d0 - a2j = 0.d0 - a3i = 0.d0 - a3j = 0.d0 - if ( tsq_ave(1,i) .ne. 0.d0 ) then - a1i = drhoa0j*sij/tsq_ave(1,i) - endif - if ( tsq_ave(1,j) .ne. 0.d0 ) then - a1j = drhoa0i*sij/tsq_ave(1,j) - endif - if ( tsq_ave(2,i) .ne. 0.d0 ) then - a2i = drhoa0j*sij/tsq_ave(2,i) - endif - if ( tsq_ave(2,j) .ne. 0.d0 ) then - a2j = drhoa0i*sij/tsq_ave(2,j) - endif - if ( tsq_ave(3,i) .ne. 0.d0 ) then - a3i = drhoa0j*sij/tsq_ave(3,i) - endif - if ( tsq_ave(3,j) .ne. 0.d0 ) then - a3j = drhoa0i*sij/tsq_ave(3,j) - endif - - dt1dr1 = a1i*(t1_meam(eltj)-t1i*t1_meam(eltj)**2) - dt1dr2 = a1j*(t1_meam(elti)-t1j*t1_meam(elti)**2) - dt2dr1 = a2i*(t2_meam(eltj)-t2i*t2_meam(eltj)**2) - dt2dr2 = a2j*(t2_meam(elti)-t2j*t2_meam(elti)**2) - dt3dr1 = a3i*(t3_meam(eltj)-t3i*t3_meam(eltj)**2) - dt3dr2 = a3j*(t3_meam(elti)-t3j*t3_meam(elti)**2) - - else if (ialloy.eq.2) then - - dt1dr1 = 0.d0 - dt1dr2 = 0.d0 - dt2dr1 = 0.d0 - dt2dr2 = 0.d0 - dt3dr1 = 0.d0 - dt3dr2 = 0.d0 - - else - - ai = 0.d0 - if( rho0(i) .ne. 0.d0 ) then - ai = drhoa0j*sij/rho0(i) - end if - aj = 0.d0 - if( rho0(j) .ne. 0.d0 ) then - aj = drhoa0i*sij/rho0(j) - end if - - dt1dr1 = ai*(t1_meam(eltj)-t1i) - dt1dr2 = aj*(t1_meam(elti)-t1j) - dt2dr1 = ai*(t2_meam(eltj)-t2i) - dt2dr2 = aj*(t2_meam(elti)-t2j) - dt3dr1 = ai*(t3_meam(eltj)-t3i) - dt3dr2 = aj*(t3_meam(elti)-t3j) - - endif - -c Compute derivatives of total density wrt rij, sij and rij(3) - call get_shpfcn(shpi,lattce_meam(elti,elti)) - call get_shpfcn(shpj,lattce_meam(eltj,eltj)) - drhodr1 = dGamma1(i)*drho0dr1 - $ + dGamma2(i)* - $ (dt1dr1*rho1(i)+t1i*drho1dr1 - $ + dt2dr1*rho2(i)+t2i*drho2dr1 - $ + dt3dr1*rho3(i)+t3i*drho3dr1) - $ - dGamma3(i)* - $ (shpi(1)*dt1dr1+shpi(2)*dt2dr1+shpi(3)*dt3dr1) - drhodr2 = dGamma1(j)*drho0dr2 - $ + dGamma2(j)* - $ (dt1dr2*rho1(j)+t1j*drho1dr2 - $ + dt2dr2*rho2(j)+t2j*drho2dr2 - $ + dt3dr2*rho3(j)+t3j*drho3dr2) - $ - dGamma3(j)* - $ (shpj(1)*dt1dr2+shpj(2)*dt2dr2+shpj(3)*dt3dr2) - do m = 1,3 - drhodrm1(m) = 0.d0 - drhodrm2(m) = 0.d0 - drhodrm1(m) = dGamma2(i)* - $ (t1i*drho1drm1(m) - $ + t2i*drho2drm1(m) - $ + t3i*drho3drm1(m)) - drhodrm2(m) = dGamma2(j)* - $ (t1j*drho1drm2(m) - $ + t2j*drho2drm2(m) - $ + t3j*drho3drm2(m)) - enddo - -c Compute derivatives wrt sij, but only if necessary - if (dscrfcn(jn).ne.0.d0) then - drho0ds1 = rhoa0j - drho0ds2 = rhoa0i - a1 = 2.d0/rij - drho1ds1 = a1*rhoa1j*arg1i1 - drho1ds2 = a1*rhoa1i*arg1j1 - a2 = 2.d0/rij2 - drho2ds1 = a2*rhoa2j*arg1i2 - $ - 2.d0/3.d0*Arho2b(i)*rhoa2j - drho2ds2 = a2*rhoa2i*arg1j2 - $ - 2.d0/3.d0*Arho2b(j)*rhoa2i - a3 = 2.d0/rij3 - a3a = 6.d0/(5.d0*rij) - drho3ds1 = a3*rhoa3j*arg1i3 - a3a*rhoa3j*arg3i3 - drho3ds2 = a3*rhoa3i*arg1j3 - a3a*rhoa3i*arg3j3 - - if (ialloy.eq.1) then - - a1i = 0.d0 - a1j = 0.d0 - a2i = 0.d0 - a2j = 0.d0 - a3i = 0.d0 - a3j = 0.d0 - if ( tsq_ave(1,i) .ne. 0.d0 ) then - a1i = rhoa0j/tsq_ave(1,i) - endif - if ( tsq_ave(1,j) .ne. 0.d0 ) then - a1j = rhoa0i/tsq_ave(1,j) - endif - if ( tsq_ave(2,i) .ne. 0.d0 ) then - a2i = rhoa0j/tsq_ave(2,i) - endif - if ( tsq_ave(2,j) .ne. 0.d0 ) then - a2j = rhoa0i/tsq_ave(2,j) - endif - if ( tsq_ave(3,i) .ne. 0.d0 ) then - a3i = rhoa0j/tsq_ave(3,i) - endif - if ( tsq_ave(3,j) .ne. 0.d0 ) then - a3j = rhoa0i/tsq_ave(3,j) - endif - - dt1ds1 = a1i*(t1_meam(eltj)-t1i*t1_meam(eltj)**2) - dt1ds2 = a1j*(t1_meam(elti)-t1j*t1_meam(elti)**2) - dt2ds1 = a2i*(t2_meam(eltj)-t2i*t2_meam(eltj)**2) - dt2ds2 = a2j*(t2_meam(elti)-t2j*t2_meam(elti)**2) - dt3ds1 = a3i*(t3_meam(eltj)-t3i*t3_meam(eltj)**2) - dt3ds2 = a3j*(t3_meam(elti)-t3j*t3_meam(elti)**2) - - else if (ialloy.eq.2) then - - dt1ds1 = 0.d0 - dt1ds2 = 0.d0 - dt2ds1 = 0.d0 - dt2ds2 = 0.d0 - dt3ds1 = 0.d0 - dt3ds2 = 0.d0 - - else - - ai = 0.d0 - if( rho0(i) .ne. 0.d0 ) then - ai = rhoa0j/rho0(i) - end if - aj = 0.d0 - if( rho0(j) .ne. 0.d0 ) then - aj = rhoa0i/rho0(j) - end if - - dt1ds1 = ai*(t1_meam(eltj)-t1i) - dt1ds2 = aj*(t1_meam(elti)-t1j) - dt2ds1 = ai*(t2_meam(eltj)-t2i) - dt2ds2 = aj*(t2_meam(elti)-t2j) - dt3ds1 = ai*(t3_meam(eltj)-t3i) - dt3ds2 = aj*(t3_meam(elti)-t3j) - - endif - - drhods1 = dGamma1(i)*drho0ds1 - $ + dGamma2(i)* - $ (dt1ds1*rho1(i)+t1i*drho1ds1 - $ + dt2ds1*rho2(i)+t2i*drho2ds1 - $ + dt3ds1*rho3(i)+t3i*drho3ds1) - $ - dGamma3(i)* - $ (shpi(1)*dt1ds1+shpi(2)*dt2ds1+shpi(3)*dt3ds1) - drhods2 = dGamma1(j)*drho0ds2 - $ + dGamma2(j)* - $ (dt1ds2*rho1(j)+t1j*drho1ds2 - $ + dt2ds2*rho2(j)+t2j*drho2ds2 - $ + dt3ds2*rho3(j)+t3j*drho3ds2) - $ - dGamma3(j)* - $ (shpj(1)*dt1ds2+shpj(2)*dt2ds2+shpj(3)*dt3ds2) - endif - -c Compute derivatives of energy wrt rij, sij and rij(3) - dUdrij = phip*sij - $ + fp(i)*drhodr1 + fp(j)*drhodr2 - dUdsij = 0.d0 - if (dscrfcn(jn).ne.0.d0) then - dUdsij = phi - $ + fp(i)*drhods1 + fp(j)*drhods2 - endif - do m = 1,3 - dUdrijm(m) = fp(i)*drhodrm1(m) + fp(j)*drhodrm2(m) - enddo - -c Add the part of the force due to dUdrij and dUdsij - - force = dUdrij*recip + dUdsij*dscrfcn(jn) - do m = 1,3 - forcem = delij(m)*force + dUdrijm(m) - f(m,i) = f(m,i) + forcem - f(m,j) = f(m,j) - forcem - enddo - -c Tabulate per-atom virial as symmetrized stress tensor - - if (vflag_atom.ne.0) then - fi(1) = delij(1)*force + dUdrijm(1) - fi(2) = delij(2)*force + dUdrijm(2) - fi(3) = delij(3)*force + dUdrijm(3) - v(1) = -0.5 * (delij(1) * fi(1)) - v(2) = -0.5 * (delij(2) * fi(2)) - v(3) = -0.5 * (delij(3) * fi(3)) - v(4) = -0.25 * (delij(1)*fi(2) + delij(2)*fi(1)) - v(5) = -0.25 * (delij(1)*fi(3) + delij(3)*fi(1)) - v(6) = -0.25 * (delij(2)*fi(3) + delij(3)*fi(2)) - - vatom(1,i) = vatom(1,i) + v(1) - vatom(2,i) = vatom(2,i) + v(2) - vatom(3,i) = vatom(3,i) + v(3) - vatom(4,i) = vatom(4,i) + v(4) - vatom(5,i) = vatom(5,i) + v(5) - vatom(6,i) = vatom(6,i) + v(6) - vatom(1,j) = vatom(1,j) + v(1) - vatom(2,j) = vatom(2,j) + v(2) - vatom(3,j) = vatom(3,j) + v(3) - vatom(4,j) = vatom(4,j) + v(4) - vatom(5,j) = vatom(5,j) + v(5) - vatom(6,j) = vatom(6,j) + v(6) - endif - -c Now compute forces on other atoms k due to change in sij - - if (sij.eq.0.d0.or.sij.eq.1.d0) goto 100 - do kn = 1,numneigh_full - k = firstneigh_full(kn) - eltk = fmap(type(k)) - if (k.ne.j.and.eltk.gt.0) then - call dsij(i,j,k,jn,nmax,numneigh,rij2,dsij1,dsij2, - $ ntype,type,fmap,x,scrfcn,fcpair) - if (dsij1.ne.0.d0.or.dsij2.ne.0.d0) then - force1 = dUdsij*dsij1 - force2 = dUdsij*dsij2 - do m = 1,3 - delik(m) = x(m,k) - x(m,i) - deljk(m) = x(m,k) - x(m,j) - enddo - do m = 1,3 - f(m,i) = f(m,i) + force1*delik(m) - f(m,j) = f(m,j) + force2*deljk(m) - f(m,k) = f(m,k) - force1*delik(m) - $ - force2*deljk(m) - enddo - -c Tabulate per-atom virial as symmetrized stress tensor - - if (vflag_atom.ne.0) then - fi(1) = force1*delik(1) - fi(2) = force1*delik(2) - fi(3) = force1*delik(3) - fj(1) = force2*deljk(1) - fj(2) = force2*deljk(2) - fj(3) = force2*deljk(3) - v(1) = -third * (delik(1)*fi(1) + deljk(1)*fj(1)) - v(2) = -third * (delik(2)*fi(2) + deljk(2)*fj(2)) - v(3) = -third * (delik(3)*fi(3) + deljk(3)*fj(3)) - v(4) = -sixth * (delik(1)*fi(2) + deljk(1)*fj(2) + - $ delik(2)*fi(1) + deljk(2)*fj(1)) - v(5) = -sixth * (delik(1)*fi(3) + deljk(1)*fj(3) + - $ delik(3)*fi(1) + deljk(3)*fj(1)) - v(6) = -sixth * (delik(2)*fi(3) + deljk(2)*fj(3) + - $ delik(3)*fi(2) + deljk(3)*fj(2)) - - vatom(1,i) = vatom(1,i) + v(1) - vatom(2,i) = vatom(2,i) + v(2) - vatom(3,i) = vatom(3,i) + v(3) - vatom(4,i) = vatom(4,i) + v(4) - vatom(5,i) = vatom(5,i) + v(5) - vatom(6,i) = vatom(6,i) + v(6) - vatom(1,j) = vatom(1,j) + v(1) - vatom(2,j) = vatom(2,j) + v(2) - vatom(3,j) = vatom(3,j) + v(3) - vatom(4,j) = vatom(4,j) + v(4) - vatom(5,j) = vatom(5,j) + v(5) - vatom(6,j) = vatom(6,j) + v(6) - vatom(1,k) = vatom(1,k) + v(1) - vatom(2,k) = vatom(2,k) + v(2) - vatom(3,k) = vatom(3,k) + v(3) - vatom(4,k) = vatom(4,k) + v(4) - vatom(5,k) = vatom(5,k) + v(5) - vatom(6,k) = vatom(6,k) + v(6) - endif - - endif - endif -c end of k loop - enddo - endif - 100 continue - endif -c end of j loop - enddo - -c else if elti=0, this is not a meam atom - endif - - return - end diff --git a/lib/meam/meam_setup_done.F b/lib/meam/meam_setup_done.F deleted file mode 100644 index c94bce8b44..0000000000 --- a/lib/meam/meam_setup_done.F +++ /dev/null @@ -1,1041 +0,0 @@ -c Declaration in pair_meam.h: -c -c void meam_setup_done(double *) -c -c Call from pair_meam.cpp: -c -c meam_setup_done(&cutmax) -c - - subroutine meam_setup_done(cutmax) - use meam_data - implicit none - - real*8 cutmax - - integer nv2, nv3, m, n, p - -c Force cutoff - cutforce = rc_meam - cutforcesq = cutforce*cutforce - -c Pass cutoff back to calling program - cutmax = cutforce - -c Augment t1 term - t1_meam(:) = t1_meam(:) + augt1 * 3.d0/5.d0 * t3_meam(:) - -c Compute off-diagonal alloy parameters - call alloyparams - -c indices and factors for Voight notation - nv2 = 1 - nv3 = 1 - do m = 1,3 - do n = m,3 - vind2D(m,n) = nv2 - vind2D(n,m) = nv2 - nv2 = nv2+1 - do p = n,3 - vind3D(m,n,p) = nv3 - vind3D(m,p,n) = nv3 - vind3D(n,m,p) = nv3 - vind3D(n,p,m) = nv3 - vind3D(p,m,n) = nv3 - vind3D(p,n,m) = nv3 - nv3 = nv3+1 - enddo - enddo - enddo - - v2D(1) = 1 - v2D(2) = 2 - v2D(3) = 2 - v2D(4) = 1 - v2D(5) = 2 - v2D(6) = 1 - - v3D(1) = 1 - v3D(2) = 3 - v3D(3) = 3 - v3D(4) = 3 - v3D(5) = 6 - v3D(6) = 3 - v3D(7) = 1 - v3D(8) = 3 - v3D(9) = 3 - v3D(10) = 1 - - nv2 = 1 - do m = 1,neltypes - do n = m,neltypes - eltind(m,n) = nv2 - eltind(n,m) = nv2 - nv2 = nv2+1 - enddo - enddo - -c Compute background densities for reference structure - call compute_reference_density - -c Compute pair potentials and setup arrays for interpolation - nr = 1000 - dr = 1.1*rc_meam/nr - call compute_pair_meam - - return - end - -cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc -c Fill off-diagonal alloy parameters - subroutine alloyparams - use meam_data - implicit none - integer i,j,k - real*8 eb - -c Loop over pairs - do i = 1,neltypes - do j = 1,neltypes -c Treat off-diagonal pairs -c If i>j, set all equal to ij, set equal to the iebound, -c atom k definitely lies outside the screening function ellipse (so -c there is no need to calculate its effects). Here, compute it for all -c triplets (i,j,k) so that ebound(i,j) is the maximized over k - do i = 1,neltypes - do j = 1,neltypes - do k = 1,neltypes - eb = (Cmax_meam(i,j,k)*Cmax_meam(i,j,k)) - $ /(4.d0*(Cmax_meam(i,j,k)-1.d0)) - ebound_meam(i,j) = max(ebound_meam(i,j),eb) - enddo - enddo - enddo - - return - end - -c----------------------------------------------------------------------- -c compute MEAM pair potential for each pair of element types -c - - subroutine compute_pair_meam - use meam_data - implicit none - - real*8 r, temp - integer j,a,b,nv2 - real*8 astar,frac,phizbl - integer n,nmax,Z1,Z2 - real*8 arat,rarat,scrn,scrn2 - real*8 phiaa,phibb,phitmp - real*8 C,s111,s112,s221,S11,S22 - - real*8, external :: phi_meam - real*8, external :: zbl - real*8, external :: compute_phi - -c check for previously allocated arrays and free them - if(allocated(phir)) deallocate(phir) - if(allocated(phirar)) deallocate(phirar) - if(allocated(phirar1)) deallocate(phirar1) - if(allocated(phirar2)) deallocate(phirar2) - if(allocated(phirar3)) deallocate(phirar3) - if(allocated(phirar4)) deallocate(phirar4) - if(allocated(phirar5)) deallocate(phirar5) - if(allocated(phirar6)) deallocate(phirar6) - -c allocate memory for array that defines the potential - allocate(phir(nr,(neltypes*(neltypes+1))/2)) - -c allocate coeff memory - - allocate(phirar(nr,(neltypes*(neltypes+1))/2)) - allocate(phirar1(nr,(neltypes*(neltypes+1))/2)) - allocate(phirar2(nr,(neltypes*(neltypes+1))/2)) - allocate(phirar3(nr,(neltypes*(neltypes+1))/2)) - allocate(phirar4(nr,(neltypes*(neltypes+1))/2)) - allocate(phirar5(nr,(neltypes*(neltypes+1))/2)) - allocate(phirar6(nr,(neltypes*(neltypes+1))/2)) - -c loop over pairs of element types - nv2 = 0 - do a = 1,neltypes - do b = a,neltypes - nv2 = nv2 + 1 - -c loop over r values and compute - do j = 1,nr - - r = (j-1)*dr - - phir(j,nv2) = phi_meam(r,a,b) - -c if using second-nearest neighbor, solve recursive problem -c (see Lee and Baskes, PRB 62(13):8564 eqn.(21)) - if (nn2_meam(a,b).eq.1) then - call get_Zij(Z1,lattce_meam(a,b)) - call get_Zij2(Z2,arat,scrn,lattce_meam(a,b), - $ Cmin_meam(a,a,b),Cmax_meam(a,a,b)) - -c The B1, B2, and L12 cases with NN2 have a trick to them; we need to -c compute the contributions from second nearest neighbors, like a-a -c pairs, but need to include NN2 contributions to those pairs as -c well. - if (lattce_meam(a,b).eq.'b1'.or. - $ lattce_meam(a,b).eq.'b2'.or. - $ lattce_meam(a,b).eq.'l12'.or. - $ lattce_meam(a,b).eq.'dia') then - rarat = r*arat - -c phi_aa - phiaa = phi_meam(rarat,a,a) - call get_Zij(Z1,lattce_meam(a,a)) - call get_Zij2(Z2,arat,scrn,lattce_meam(a,a), - $ Cmin_meam(a,a,a),Cmax_meam(a,a,a)) - nmax = 10 - if (scrn.gt.0.0) then - do n = 1,nmax - phiaa = phiaa + - $ (-Z2*scrn/Z1)**n * phi_meam(rarat*arat**n,a,a) - enddo - endif - -c phi_bb - phibb = phi_meam(rarat,b,b) - call get_Zij(Z1,lattce_meam(b,b)) - call get_Zij2(Z2,arat,scrn,lattce_meam(b,b), - $ Cmin_meam(b,b,b),Cmax_meam(b,b,b)) - nmax = 10 - if (scrn.gt.0.0) then - do n = 1,nmax - phibb = phibb + - $ (-Z2*scrn/Z1)**n * phi_meam(rarat*arat**n,b,b) - enddo - endif - - if (lattce_meam(a,b).eq.'b1'. - $ or.lattce_meam(a,b).eq.'b2'. - $ or.lattce_meam(a,b).eq.'dia') then -c Add contributions to the B1 or B2 potential - call get_Zij(Z1,lattce_meam(a,b)) - call get_Zij2(Z2,arat,scrn,lattce_meam(a,b), - $ Cmin_meam(a,a,b),Cmax_meam(a,a,b)) - phir(j,nv2) = phir(j,nv2) - - $ Z2*scrn/(2*Z1) * phiaa - call get_Zij2(Z2,arat,scrn2,lattce_meam(a,b), - $ Cmin_meam(b,b,a),Cmax_meam(b,b,a)) - phir(j,nv2) = phir(j,nv2) - - $ Z2*scrn2/(2*Z1) * phibb - - else if (lattce_meam(a,b).eq.'l12') then -c The L12 case has one last trick; we have to be careful to compute -c the correct screening between 2nd-neighbor pairs. 1-1 -c second-neighbor pairs are screened by 2 type 1 atoms and two type -c 2 atoms. 2-2 second-neighbor pairs are screened by 4 type 1 -c atoms. - C = 1.d0 - call get_sijk(C,a,a,a,s111) - call get_sijk(C,a,a,b,s112) - call get_sijk(C,b,b,a,s221) - S11 = s111 * s111 * s112 * s112 - S22 = s221**4 - phir(j,nv2) = phir(j,nv2) - - $ 0.75*S11*phiaa - 0.25*S22*phibb - - endif - - else - nmax = 10 - do n = 1,nmax - phir(j,nv2) = phir(j,nv2) + - $ (-Z2*scrn/Z1)**n * phi_meam(r*arat**n,a,b) - enddo - endif - - endif - -c For Zbl potential: -c if astar <= -3 -c potential is zbl potential -c else if -3 < astar < -1 -c potential is linear combination with zbl potential -c endif - if (zbl_meam(a,b).eq.1) then - astar = alpha_meam(a,b) * (r/re_meam(a,b) - 1.d0) - if (astar.le.-3.d0) then - phir(j,nv2) = zbl(r,ielt_meam(a),ielt_meam(b)) - else if (astar.gt.-3.d0.and.astar.lt.-1.d0) then - call fcut(1-(astar+1.d0)/(-3.d0+1.d0),frac) - phizbl = zbl(r,ielt_meam(a),ielt_meam(b)) - phir(j,nv2) = frac*phir(j,nv2) + (1-frac)*phizbl - endif - endif - - enddo - -c call interpolation - call interpolate_meam(nv2) - - enddo - enddo - - return - end - - -c----------------------------------------------------------------------c -c Compute MEAM pair potential for distance r, element types a and b -c - real*8 recursive function phi_meam(r,a,b)result(phi_m) - use meam_data - implicit none - - - integer a,b - real*8 r - real*8 a1,a2,a12 - real*8 t11av,t21av,t31av,t12av,t22av,t32av - real*8 G1,G2,s1(3),s2(3),s12(3),rho0_1,rho0_2 - real*8 Gam1,Gam2,Z1,Z2 - real*8 rhobar1,rhobar2,F1,F2 - real*8 rhoa01,rhoa11,rhoa21,rhoa31 - real*8 rhoa02,rhoa12,rhoa22,rhoa32 - real*8 rho01,rho11,rho21,rho31 - real*8 rho02,rho12,rho22,rho32 - real*8 scalfac,phiaa,phibb - real*8 Eu - real*8 arat,scrn,scrn2 - integer Z12, errorflag - integer n,nmax,Z1nn,Z2nn - character*3 latta,lattb - real*8 rho_bkgd1, rho_bkgd2 - - real*8, external :: erose - -c Equation numbers below refer to: -c I. Huang et.al., Modelling simul. Mater. Sci. Eng. 3:615 - -c get number of neighbors in the reference structure -c Nref(i,j) = # of i's neighbors of type j - call get_Zij(Z12,lattce_meam(a,b)) - - call get_densref(r,a,b,rho01,rho11,rho21,rho31, - $ rho02,rho12,rho22,rho32) - -c if densities are too small, numerical problems may result; just return zero - if (rho01.le.1e-14.and.rho02.le.1e-14) then - phi_m = 0.0 - return - endif - -c calculate average weighting factors for the reference structure - if (lattce_meam(a,b).eq.'c11') then - if (ialloy.eq.2) then - t11av = t1_meam(a) - t12av = t1_meam(b) - t21av = t2_meam(a) - t22av = t2_meam(b) - t31av = t3_meam(a) - t32av = t3_meam(b) - else - scalfac = 1.0/(rho01+rho02) - t11av = scalfac*(t1_meam(a)*rho01 + t1_meam(b)*rho02) - t12av = t11av - t21av = scalfac*(t2_meam(a)*rho01 + t2_meam(b)*rho02) - t22av = t21av - t31av = scalfac*(t3_meam(a)*rho01 + t3_meam(b)*rho02) - t32av = t31av - endif - else -c average weighting factors for the reference structure, eqn. I.8 - call get_tavref(t11av,t21av,t31av,t12av,t22av,t32av, - $ t1_meam(a),t2_meam(a),t3_meam(a), - $ t1_meam(b),t2_meam(b),t3_meam(b), - $ r,a,b,lattce_meam(a,b)) - endif - -c for c11b structure, calculate background electron densities - if (lattce_meam(a,b).eq.'c11') then - latta = lattce_meam(a,a) - if (latta.eq.'dia') then - rhobar1 = ((Z12/2)*(rho02+rho01))**2 + - $ t11av*(rho12-rho11)**2 + - $ t21av/6.0*(rho22+rho21)**2 + - $ 121.0/40.*t31av*(rho32-rho31)**2 - rhobar1 = sqrt(rhobar1) - rhobar2 = (Z12*rho01)**2 + 2.0/3.0*t21av*rho21**2 - rhobar2 = sqrt(rhobar2) - else - rhobar2 = ((Z12/2)*(rho01+rho02))**2 + - $ t12av*(rho11-rho12)**2 + - $ t22av/6.0*(rho21+rho22)**2 + - $ 121.0/40.*t32av*(rho31-rho32)**2 - rhobar2 = sqrt(rhobar2) - rhobar1 = (Z12*rho02)**2 + 2.0/3.0*t22av*rho22**2 - rhobar1 = sqrt(rhobar1) - endif - else -c for other structures, use formalism developed in Huang's paper -c -c composition-dependent scaling, equation I.7 -c If using mixing rule for t, apply to reference structure; else -c use precomputed values - if (mix_ref_t.eq.1) then - Z1 = Z_meam(a) - Z2 = Z_meam(b) - if (ibar_meam(a).le.0) then - G1 = 1.d0 - else - call get_shpfcn(s1,lattce_meam(a,a)) - Gam1 = (s1(1)*t11av+s1(2)*t21av+s1(3)*t31av)/(Z1*Z1) - call G_gam(Gam1,ibar_meam(a),gsmooth_factor,G1,errorflag) - endif - if (ibar_meam(b).le.0) then - G2 = 1.d0 - else - call get_shpfcn(s2,lattce_meam(b,b)) - Gam2 = (s2(1)*t12av+s2(2)*t22av+s2(3)*t32av)/(Z2*Z2) - call G_gam(Gam2,ibar_meam(b),gsmooth_factor,G2,errorflag) - endif - rho0_1 = rho0_meam(a)*Z1*G1 - rho0_2 = rho0_meam(b)*Z2*G2 - endif - Gam1 = (t11av*rho11+t21av*rho21+t31av*rho31) - if (rho01 < 1.0d-14) then - Gam1 = 0.0d0 - else - Gam1 = Gam1/(rho01*rho01) - endif - Gam2 = (t12av*rho12+t22av*rho22+t32av*rho32) - if (rho02 < 1.0d-14) then - Gam2 = 0.0d0 - else - Gam2 = Gam2/(rho02*rho02) - endif - call G_gam(Gam1,ibar_meam(a),gsmooth_factor,G1,errorflag) - call G_gam(Gam2,ibar_meam(b),gsmooth_factor,G2,errorflag) - if (mix_ref_t.eq.1) then - rho_bkgd1 = rho0_1 - rho_bkgd2 = rho0_2 - else - if (bkgd_dyn.eq.1) then - rho_bkgd1 = rho0_meam(a)*Z_meam(a) - rho_bkgd2 = rho0_meam(b)*Z_meam(b) - else - rho_bkgd1 = rho_ref_meam(a) - rho_bkgd2 = rho_ref_meam(b) - endif - endif - rhobar1 = rho01/rho_bkgd1*G1 - rhobar2 = rho02/rho_bkgd2*G2 - - endif - -c compute embedding functions, eqn I.5 - if (rhobar1.eq.0.d0) then - F1 = 0.d0 - else - if (emb_lin_neg.eq.1 .and. rhobar1.le.0) then - F1 = -A_meam(a)*Ec_meam(a,a)*rhobar1 - else - F1 = A_meam(a)*Ec_meam(a,a)*rhobar1*log(rhobar1) - endif - endif - if (rhobar2.eq.0.d0) then - F2 = 0.d0 - else - if (emb_lin_neg.eq.1 .and. rhobar2.le.0) then - F2 = -A_meam(b)*Ec_meam(b,b)*rhobar2 - else - F2 = A_meam(b)*Ec_meam(b,b)*rhobar2*log(rhobar2) - endif - endif - -c compute Rose function, I.16 - Eu = erose(r,re_meam(a,b),alpha_meam(a,b), - $ Ec_meam(a,b),repuls_meam(a,b),attrac_meam(a,b),erose_form) - -c calculate the pair energy - if (lattce_meam(a,b).eq.'c11') then - latta = lattce_meam(a,a) - if (latta.eq.'dia') then - phiaa = phi_meam(r,a,a) - phi_m = (3*Eu - F2 - 2*F1 - 5*phiaa)/Z12 - else - phibb = phi_meam(r,b,b) - phi_m = (3*Eu - F1 - 2*F2 - 5*phibb)/Z12 - endif - else if (lattce_meam(a,b).eq.'l12') then - phiaa = phi_meam(r,a,a) -c account for second neighbor a-a potential here... - call get_Zij(Z1nn,lattce_meam(a,a)) - call get_Zij2(Z2nn,arat,scrn,lattce_meam(a,a), - $ Cmin_meam(a,a,a),Cmax_meam(a,a,a)) - nmax = 10 - if (scrn.gt.0.0) then - do n = 1,nmax - phiaa = phiaa + - $ (-Z2nn*scrn/Z1nn)**n * phi_meam(r*arat**n,a,a) - enddo - endif - phi_m = Eu/3. - F1/4. - F2/12. - phiaa - else -c -c potential is computed from Rose function and embedding energy - phi_m = (2*Eu - F1 - F2)/Z12 -c - endif - -c if r = 0, just return 0 - if (r.eq.0.d0) then - phi_m = 0.d0 - endif - - return - end - -c----------------------------------------------------------------------c -c Compute background density for reference structure of each element - subroutine compute_reference_density - use meam_data - implicit none - - integer a,Z,Z2,errorflag - real*8 gam,Gbar,shp(3) - real*8 rho0,rho0_2nn,arat,scrn - -c loop over element types - do a = 1,neltypes - - Z = Z_meam(a) - if (ibar_meam(a).le.0) then - Gbar = 1.d0 - else - call get_shpfcn(shp,lattce_meam(a,a)) - gam = (t1_meam(a)*shp(1)+t2_meam(a)*shp(2) - $ +t3_meam(a)*shp(3))/(Z*Z) - call G_gam(gam,ibar_meam(a),gsmooth_factor, - $ Gbar,errorflag) - endif - -c The zeroth order density in the reference structure, with -c equilibrium spacing, is just the number of first neighbors times -c the rho0_meam coefficient... - rho0 = rho0_meam(a)*Z - -c ...unless we have unscreened second neighbors, in which case we -c add on the contribution from those (accounting for partial -c screening) - if (nn2_meam(a,a).eq.1) then - call get_Zij2(Z2,arat,scrn,lattce_meam(a,a), - $ Cmin_meam(a,a,a),Cmax_meam(a,a,a)) - rho0_2nn = rho0_meam(a)*fm_exp(-beta0_meam(a)*(arat-1)) - rho0 = rho0 + Z2*rho0_2nn*scrn - endif - - rho_ref_meam(a) = rho0*Gbar - - enddo - - return - end - -c----------------------------------------------------------------------c -c Shape factors for various configurations - subroutine get_shpfcn(s,latt) - implicit none - real*8 s(3) - character*3 latt - if (latt.eq.'fcc'.or.latt.eq.'bcc'. - $ or.latt.eq.'b1'.or.latt.eq.'b2') then - s(1) = 0.d0 - s(2) = 0.d0 - s(3) = 0.d0 - else if (latt.eq.'hcp') then - s(1) = 0.d0 - s(2) = 0.d0 - s(3) = 1.d0/3.d0 - else if (latt.eq.'dia') then - s(1) = 0.d0 - s(2) = 0.d0 - s(3) = 32.d0/9.d0 - else if (latt.eq.'dim') then - s(1) = 1.d0 - s(2) = 2.d0/3.d0 -c s(3) = 1.d0 - s(3) = 0.4d0 - else - s(1) = 0.0 -c call error('Lattice not defined in get_shpfcn.') - endif - return - end -c------------------------------------------------------------------------------c -c Average weighting factors for the reference structure - subroutine get_tavref(t11av,t21av,t31av,t12av,t22av,t32av, - $ t11,t21,t31,t12,t22,t32, - $ r,a,b,latt) - use meam_data - implicit none - real*8 t11av,t21av,t31av,t12av,t22av,t32av - real*8 t11,t21,t31,t12,t22,t32,r - integer a,b - character*3 latt - real*8 rhoa01,rhoa02,a1,a2,rho01,rho02 - -c For ialloy = 2, no averaging is done - if (ialloy.eq.2) then - t11av = t11 - t21av = t21 - t31av = t31 - t12av = t12 - t22av = t22 - t32av = t32 - else - if (latt.eq.'fcc'.or.latt.eq.'bcc'.or.latt.eq.'dia' - $ .or.latt.eq.'hcp'.or.latt.eq.'b1' - $ .or.latt.eq.'dim'.or.latt.eq.'b2') then -c all neighbors are of the opposite type - t11av = t12 - t21av = t22 - t31av = t32 - t12av = t11 - t22av = t21 - t32av = t31 - else - a1 = r/re_meam(a,a) - 1.d0 - a2 = r/re_meam(b,b) - 1.d0 - rhoa01 = rho0_meam(a)*fm_exp(-beta0_meam(a)*a1) - rhoa02 = rho0_meam(b)*fm_exp(-beta0_meam(b)*a2) - if (latt.eq.'l12') then - rho01 = 8*rhoa01 + 4*rhoa02 - t11av = (8*t11*rhoa01 + 4*t12*rhoa02)/rho01 - t12av = t11 - t21av = (8*t21*rhoa01 + 4*t22*rhoa02)/rho01 - t22av = t21 - t31av = (8*t31*rhoa01 + 4*t32*rhoa02)/rho01 - t32av = t31 - else -c call error('Lattice not defined in get_tavref.') - endif - endif - endif - return - end -c------------------------------------------------------------------------------c -c Number of neighbors for the reference structure - subroutine get_Zij(Zij,latt) - implicit none - integer Zij - character*3 latt - if (latt.eq.'fcc') then - Zij = 12 - else if (latt.eq.'bcc') then - Zij = 8 - else if (latt.eq.'hcp') then - Zij = 12 - else if (latt.eq.'b1') then - Zij = 6 - else if (latt.eq.'dia') then - Zij = 4 - else if (latt.eq.'dim') then - Zij = 1 - else if (latt.eq.'c11') then - Zij = 10 - else if (latt.eq.'l12') then - Zij = 12 - else if (latt.eq.'b2') then - Zij = 8 - else -c call error('Lattice not defined in get_Zij.') - endif - return - end - -c------------------------------------------------------------------------------c -c Zij2 = number of second neighbors, a = distance ratio R1/R2, and S = second -c neighbor screening function for lattice type "latt" - - subroutine get_Zij2(Zij2,a,S,latt,cmin,cmax) - implicit none - integer Zij2 - real*8 a,S,cmin,cmax - character*3 latt - real*8 rratio,C,x,sijk - integer numscr - - if (latt.eq.'bcc') then - Zij2 = 6 - a = 2.d0/sqrt(3.d0) - numscr = 4 - else if (latt.eq.'fcc') then - Zij2 = 6 - a = sqrt(2.d0) - numscr = 4 - else if (latt.eq.'dia') then - Zij2 = 12 - a = sqrt(8.d0/3.d0) - numscr = 1 - if (cmin.lt.0.500001) then -c call error('can not do 2NN MEAM for dia') - endif - else if (latt.eq.'hcp') then - Zij2 = 6 - a = sqrt(2.d0) - numscr = 4 - else if (latt.eq.'b1') then - Zij2 = 12 - a = sqrt(2.d0) - numscr = 2 - else if (latt.eq.'l12') then - Zij2 = 6 - a = sqrt(2.d0) - numscr = 4 - else if (latt.eq.'b2') then - Zij2 = 6 - a = 2.d0/sqrt(3.d0) - numscr = 4 - else if (latt.eq.'dim') then -c this really shouldn't be allowed; make sure screening is zero - Zij2 = 0 - a = 1 - S = 0 - return - else -c call error('Lattice not defined in get_Zij2.') - endif - -c Compute screening for each first neighbor - C = 4.d0/(a*a) - 1.d0 - x = (C-cmin)/(cmax-cmin) - call fcut(x,sijk) -c There are numscr first neighbors screening the second neighbors - S = sijk**numscr - - return - end - - -c------------------------------------------------------------------------------c - subroutine get_sijk(C,i,j,k,sijk) - use meam_data - implicit none - real*8 C,sijk - integer i,j,k - real*8 x - x = (C-Cmin_meam(i,j,k))/(Cmax_meam(i,j,k)-Cmin_meam(i,j,k)) - call fcut(x,sijk) - return - end - -c------------------------------------------------------------------------------c -c Calculate density functions, assuming reference configuration - subroutine get_densref(r,a,b,rho01,rho11,rho21,rho31, - $ rho02,rho12,rho22,rho32) - use meam_data - implicit none - real*8 r,rho01,rho11,rho21,rho31,rho02,rho12,rho22,rho32 - real*8 a1,a2 - real*8 rhoa01,rhoa11,rhoa21,rhoa31,rhoa02,rhoa12,rhoa22,rhoa32 - real*8 s(3) - character*3 lat - integer a,b - integer Zij1nn,Zij2nn - real*8 rhoa01nn,rhoa02nn - real*8 arat,scrn,denom - real*8 C,s111,s112,s221,S11,S22 - - a1 = r/re_meam(a,a) - 1.d0 - a2 = r/re_meam(b,b) - 1.d0 - - rhoa01 = rho0_meam(a)*fm_exp(-beta0_meam(a)*a1) - rhoa11 = rho0_meam(a)*fm_exp(-beta1_meam(a)*a1) - rhoa21 = rho0_meam(a)*fm_exp(-beta2_meam(a)*a1) - rhoa31 = rho0_meam(a)*fm_exp(-beta3_meam(a)*a1) - rhoa02 = rho0_meam(b)*fm_exp(-beta0_meam(b)*a2) - rhoa12 = rho0_meam(b)*fm_exp(-beta1_meam(b)*a2) - rhoa22 = rho0_meam(b)*fm_exp(-beta2_meam(b)*a2) - rhoa32 = rho0_meam(b)*fm_exp(-beta3_meam(b)*a2) - - lat = lattce_meam(a,b) - - rho11 = 0.d0 - rho21 = 0.d0 - rho31 = 0.d0 - rho12 = 0.d0 - rho22 = 0.d0 - rho32 = 0.d0 - - call get_Zij(Zij1nn,lat) - - if (lat.eq.'fcc') then - rho01 = 12.d0*rhoa02 - rho02 = 12.d0*rhoa01 - else if (lat.eq.'bcc') then - rho01 = 8.d0*rhoa02 - rho02 = 8.d0*rhoa01 - else if (lat.eq.'b1') then - rho01 = 6*rhoa02 - rho02 = 6*rhoa01 - else if (lat.eq.'dia') then - rho01 = 4*rhoa02 - rho02 = 4*rhoa01 - rho31 = 32.d0/9.d0*rhoa32*rhoa32 - rho32 = 32.d0/9.d0*rhoa31*rhoa31 - else if (lat.eq.'hcp') then - rho01 = 12*rhoa02 - rho02 = 12*rhoa01 - rho31 = 1.d0/3.d0*rhoa32*rhoa32 - rho32 = 1.d0/3.d0*rhoa31*rhoa31 - else if (lat.eq.'dim') then - call get_shpfcn(s,'dim') - rho01 = rhoa02 - rho02 = rhoa01 - rho11 = s(1)*rhoa12*rhoa12 - rho12 = s(1)*rhoa11*rhoa11 - rho21 = s(2)*rhoa22*rhoa22 - rho22 = s(2)*rhoa21*rhoa21 - rho31 = s(3)*rhoa32*rhoa32 - rho32 = s(3)*rhoa31*rhoa31 - else if (lat.eq.'c11') then - rho01 = rhoa01 - rho02 = rhoa02 - rho11 = rhoa11 - rho12 = rhoa12 - rho21 = rhoa21 - rho22 = rhoa22 - rho31 = rhoa31 - rho32 = rhoa32 - else if (lat.eq.'l12') then - rho01 = 8*rhoa01 + 4*rhoa02 - rho02 = 12*rhoa01 - if (ialloy.eq.1) then - rho21 = 8./3.*(rhoa21*t2_meam(a)-rhoa22*t2_meam(b))**2 - denom = 8*rhoa01*t2_meam(a)**2 + 4*rhoa02*t2_meam(b)**2 - if (denom.gt.0.) then - rho21 = rho21/denom * rho01 - endif - else - rho21 = 8./3.*(rhoa21-rhoa22)*(rhoa21-rhoa22) - endif - else if (lat.eq.'b2') then - rho01 = 8.d0*rhoa02 - rho02 = 8.d0*rhoa01 - else -c call error('Lattice not defined in get_densref.') - endif - - if (nn2_meam(a,b).eq.1) then - - call get_Zij2(Zij2nn,arat,scrn,lat, - $ Cmin_meam(a,a,b),Cmax_meam(a,a,b)) - - a1 = arat*r/re_meam(a,a) - 1.d0 - a2 = arat*r/re_meam(b,b) - 1.d0 - - rhoa01nn = rho0_meam(a)*fm_exp(-beta0_meam(a)*a1) - rhoa02nn = rho0_meam(b)*fm_exp(-beta0_meam(b)*a2) - - if (lat.eq.'l12') then -c As usual, L12 thinks it's special; we need to be careful computing -c the screening functions - C = 1.d0 - call get_sijk(C,a,a,a,s111) - call get_sijk(C,a,a,b,s112) - call get_sijk(C,b,b,a,s221) - S11 = s111 * s111 * s112 * s112 - S22 = s221**4 - rho01 = rho01 + 6*S11*rhoa01nn - rho02 = rho02 + 6*S22*rhoa02nn - - else -c For other cases, assume that second neighbor is of same type, -c first neighbor may be of different type - - rho01 = rho01 + Zij2nn*scrn*rhoa01nn - -c Assume Zij2nn and arat don't depend on order, but scrn might - call get_Zij2(Zij2nn,arat,scrn,lat, - $ Cmin_meam(b,b,a),Cmax_meam(b,b,a)) - rho02 = rho02 + Zij2nn*scrn*rhoa02nn - - endif - - endif - - return - end - -c--------------------------------------------------------------------- -c Compute ZBL potential -c - real*8 function zbl(r,z1,z2) - use meam_data , only : fm_exp - implicit none - integer i,z1,z2 - real*8 r,c,d,a,azero,cc,x - dimension c(4),d(4) - data c /0.028171,0.28022,0.50986,0.18175/ - data d /0.20162,0.40290,0.94229,3.1998/ - data azero /0.4685/ - data cc /14.3997/ -c azero = (9pi^2/128)^1/3 (0.529) Angstroms - a = azero/(z1**0.23+z2**0.23) - zbl = 0.0 - x = r/a - do i=1,4 - zbl = zbl + c(i)*fm_exp(-d(i)*x) - enddo - if (r.gt.0.d0) zbl = zbl*z1*z2/r*cc - return - end - -c--------------------------------------------------------------------- -c Compute Rose energy function, I.16 -c - real*8 function erose(r,re,alpha,Ec,repuls,attrac,form) - use meam_data , only : fm_exp - implicit none - real*8 r,re,alpha,Ec,repuls,attrac,astar,a3 - integer form - - erose = 0.d0 - - if (r.gt.0.d0) then - astar = alpha * (r/re - 1.d0) - a3 = 0.d0 - if (astar.ge.0) then - a3 = attrac - else if (astar.lt.0) then - a3 = repuls - endif - if (form.eq.1) then - erose = -Ec*(1+astar+(-attrac+repuls/r)* - $ (astar**3))*fm_exp(-astar) - else if (form.eq.2) then - erose = -Ec * (1 +astar + a3*(astar**3))*fm_exp(-astar) - else - erose = -Ec * (1+ astar + a3*(astar**3)/(r/re))*fm_exp(-astar) - endif - endif - - return - end - -c ----------------------------------------------------------------------- - - subroutine interpolate_meam(ind) - use meam_data - implicit none - - integer j,ind - real*8 drar - -c map to coefficient space - - nrar = nr - drar = dr - rdrar = 1.0D0/drar - -c phir interp - do j = 1,nrar - phirar(j,ind) = phir(j,ind) - enddo - - phirar1(1,ind) = phirar(2,ind)-phirar(1,ind) - phirar1(2,ind) = 0.5D0*(phirar(3,ind)-phirar(1,ind)) - phirar1(nrar-1,ind) = 0.5D0*(phirar(nrar,ind) - $ -phirar(nrar-2,ind)) - phirar1(nrar,ind) = 0.0D0 - do j = 3,nrar-2 - phirar1(j,ind) = ((phirar(j-2,ind)-phirar(j+2,ind)) + - $ 8.0D0*(phirar(j+1,ind)-phirar(j-1,ind)))/12. - enddo - - do j = 1,nrar-1 - phirar2(j,ind) = 3.0D0*(phirar(j+1,ind)-phirar(j,ind)) - - $ 2.0D0*phirar1(j,ind) - phirar1(j+1,ind) - phirar3(j,ind) = phirar1(j,ind) + phirar1(j+1,ind) - - $ 2.0D0*(phirar(j+1,ind)-phirar(j,ind)) - enddo - phirar2(nrar,ind) = 0.0D0 - phirar3(nrar,ind) = 0.0D0 - - do j = 1,nrar - phirar4(j,ind) = phirar1(j,ind)/drar - phirar5(j,ind) = 2.0D0*phirar2(j,ind)/drar - phirar6(j,ind) = 3.0D0*phirar3(j,ind)/drar - enddo - - end - -c--------------------------------------------------------------------- -c Compute Rose energy function, I.16 -c - real*8 function compute_phi(rij, elti, eltj) - use meam_data - implicit none - - real*8 rij, pp - integer elti, eltj, ind, kk - - ind = eltind(elti, eltj) - pp = rij*rdrar + 1.0D0 - kk = pp - kk = min(kk,nrar-1) - pp = pp - kk - pp = min(pp,1.0D0) - compute_phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp - $ + phirar1(kk,ind))*pp + phirar(kk,ind) - - return - end diff --git a/lib/meam/meam_setup_global.F b/lib/meam/meam_setup_global.F deleted file mode 100644 index d11dec5a4a..0000000000 --- a/lib/meam/meam_setup_global.F +++ /dev/null @@ -1,111 +0,0 @@ -c -c declaration in pair_meam.h: -c -c void meam_setup_global(int *, int *, double *, int *, double *, double *, -c double *, double *, double *, double *, double *, -c double *, double *, double *, double *, double *, -c double *, double *, int *); -c -c call in pair_meam.cpp: -c -c meam_setup_global(&nelements,lat,z,ielement,atwt,alpha,b0,b1,b2,b3, -c alat,esub,asub,t0,t1,t2,t3,rozero,ibar); -c -c - - subroutine meam_setup_global(nelt, lat, z, ielement, atwt, alpha, - $ b0, b1, b2, b3, alat, esub, asub, - $ t0, t1, t2, t3, rozero, ibar) - - use meam_data - implicit none - - integer nelt, lat, ielement, ibar - real*8 z, atwt, alpha, b0, b1, b2, b3 - real*8 alat, esub, asub, t0, t1, t2, t3 - real*8 rozero - - dimension lat(nelt), ielement(nelt), ibar(nelt) - dimension z(nelt), atwt(nelt), alpha(nelt) - dimension b0(nelt), b1(nelt), b2(nelt), b3(nelt) - dimension alat(nelt), esub(nelt), asub(nelt) - dimension t0(nelt), t1(nelt), t2(nelt), t3(nelt), rozero(nelt) - - integer i - real*8 tmplat(maxelt) - - neltypes = nelt - - do i = 1,nelt - - if (lat(i).eq.0) then - lattce_meam(i,i) = 'fcc' - else if (lat(i).eq.1) then - lattce_meam(i,i) = 'bcc' - else if (lat(i).eq.2) then - lattce_meam(i,i) = 'hcp' - else if (lat(i).eq.3) then - lattce_meam(i,i) = 'dim' - else if (lat(i).eq.4) then - lattce_meam(i,i) = 'dia' - else -c unknown - endif - - Z_meam(i) = z(i) - ielt_meam(i) = ielement(i) - alpha_meam(i,i) = alpha(i) - beta0_meam(i) = b0(i) - beta1_meam(i) = b1(i) - beta2_meam(i) = b2(i) - beta3_meam(i) = b3(i) - tmplat(i) = alat(i) - Ec_meam(i,i) = esub(i) - A_meam(i) = asub(i) - t0_meam(i) = t0(i) - t1_meam(i) = t1(i) - t2_meam(i) = t2(i) - t3_meam(i) = t3(i) - rho0_meam(i) = rozero(i) - ibar_meam(i) = ibar(i) - - if (lattce_meam(i,i).eq.'fcc') then - re_meam(i,i) = tmplat(i)/sqrt(2.d0) - elseif (lattce_meam(i,i).eq.'bcc') then - re_meam(i,i) = tmplat(i)*sqrt(3.d0)/2.d0 - elseif (lattce_meam(i,i).eq.'hcp') then - re_meam(i,i) = tmplat(i) - elseif (lattce_meam(i,i).eq.'dim') then - re_meam(i,i) = tmplat(i) - elseif (lattce_meam(i,i).eq.'dia') then - re_meam(i,i) = tmplat(i)*sqrt(3.d0)/4.d0 - else -c error - endif - - enddo - - -c Set some defaults - rc_meam = 4.0 - delr_meam = 0.1 - attrac_meam(:,:) = 0.0 - repuls_meam(:,:) = 0.0 - Cmax_meam(:,:,:) = 2.8 - Cmin_meam(:,:,:) = 2.0 - ebound_meam(:,:) = (2.8d0**2)/(4.d0*(2.8d0-1.d0)) - delta_meam(:,:) = 0.0 - nn2_meam(:,:) = 0 - zbl_meam(:,:) = 1 - gsmooth_factor = 99.0 - augt1 = 1 - ialloy = 0 - mix_ref_t = 0 - emb_lin_neg = 0 - bkgd_dyn = 0 - erose_form = 0 - - return - end - - diff --git a/lib/meam/meam_setup_param.F b/lib/meam/meam_setup_param.F deleted file mode 100644 index cfe7430285..0000000000 --- a/lib/meam/meam_setup_param.F +++ /dev/null @@ -1,204 +0,0 @@ -c -c do a sanity check on index parameters - subroutine meam_checkindex(num,lim,nidx,idx,ierr) - implicit none - integer i,num,lim,nidx,idx(3),ierr - - ierr = 0 - if (nidx.lt.num) then - ierr = 2 - return - endif - - do i=1,num - if ((idx(i).lt.1).or.(idx(i).gt.lim)) then - ierr = 3 - return - endif - enddo - end - -c -c Declaration in pair_meam.h: -c -c void meam_setup_param(int *, double *, int *, int *, int *); -c -c Call in pair_meam.cpp -c -c meam_setup_param(&which,&value,&nindex,index,&errorflag); -c -c -c -c The "which" argument corresponds to the index of the "keyword" array -c in pair_meam.cpp: -c -c 0 = Ec_meam -c 1 = alpha_meam -c 2 = rho0_meam -c 3 = delta_meam -c 4 = lattce_meam -c 5 = attrac_meam -c 6 = repuls_meam -c 7 = nn2_meam -c 8 = Cmin_meam -c 9 = Cmax_meam -c 10 = rc_meam -c 11 = delr_meam -c 12 = augt1 -c 13 = gsmooth_factor -c 14 = re_meam -c 15 = ialloy -c 16 = mixture_ref_t -c 17 = erose_form -c 18 = zbl_meam -c 19 = emb_lin_neg -c 20 = bkgd_dyn - - subroutine meam_setup_param(which, value, nindex, - $ index, errorflag) - - use meam_data - implicit none - - integer which, nindex, index(3), errorflag - real*8 value - integer i1, i2 - - errorflag = 0 - -c 0 = Ec_meam - if (which.eq.0) then - call meam_checkindex(2,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - Ec_meam(index(1),index(2)) = value - -c 1 = alpha_meam - else if (which.eq.1) then - call meam_checkindex(2,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - alpha_meam(index(1),index(2)) = value - -c 2 = rho0_meam - else if (which.eq.2) then - call meam_checkindex(1,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - rho0_meam(index(1)) = value - -c 3 = delta_meam - else if (which.eq.3) then - call meam_checkindex(2,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - delta_meam(index(1),index(2)) = value - -c 4 = lattce_meam - else if (which.eq.4) then - call meam_checkindex(2,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - if (value.eq.0) then - lattce_meam(index(1),index(2)) = "fcc" - else if (value.eq.1) then - lattce_meam(index(1),index(2)) = "bcc" - else if (value.eq.2) then - lattce_meam(index(1),index(2)) = "hcp" - else if (value.eq.3) then - lattce_meam(index(1),index(2)) = "dim" - else if (value.eq.4) then - lattce_meam(index(1),index(2)) = "dia" - else if (value.eq.5) then - lattce_meam(index(1),index(2)) = 'b1' - else if (value.eq.6) then - lattce_meam(index(1),index(2)) = 'c11' - else if (value.eq.7) then - lattce_meam(index(1),index(2)) = 'l12' - else if (value.eq.8) then - lattce_meam(index(1),index(2)) = 'b2' - endif - -c 5 = attrac_meam - else if (which.eq.5) then - call meam_checkindex(2,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - attrac_meam(index(1),index(2)) = value - -c 6 = repuls_meam - else if (which.eq.6) then - call meam_checkindex(2,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - repuls_meam(index(1),index(2)) = value - -c 7 = nn2_meam - else if (which.eq.7) then - call meam_checkindex(2,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - i1 = min(index(1),index(2)) - i2 = max(index(1),index(2)) - nn2_meam(i1,i2) = value - -c 8 = Cmin_meam - else if (which.eq.8) then - call meam_checkindex(3,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - Cmin_meam(index(1),index(2),index(3)) = value - -c 9 = Cmax_meam - else if (which.eq.9) then - call meam_checkindex(3,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - Cmax_meam(index(1),index(2),index(3)) = value - -c 10 = rc_meam - else if (which.eq.10) then - rc_meam = value - -c 11 = delr_meam - else if (which.eq.11) then - delr_meam = value - -c 12 = augt1 - else if (which.eq.12) then - augt1 = value - -c 13 = gsmooth - else if (which.eq.13) then - gsmooth_factor = value - -c 14 = re_meam - else if (which.eq.14) then - call meam_checkindex(2,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - re_meam(index(1),index(2)) = value - -c 15 = ialloy - else if (which.eq.15) then - ialloy = value - -c 16 = mixture_ref_t - else if (which.eq.16) then - mix_ref_t = value - -c 17 = erose_form - else if (which.eq.17) then - erose_form = value - -c 18 = zbl_meam - else if (which.eq.18) then - call meam_checkindex(2,maxelt,nindex,index,errorflag) - if (errorflag.ne.0) return - i1 = min(index(1),index(2)) - i2 = max(index(1),index(2)) - zbl_meam(i1,i2) = value - -c 19 = emb_lin_neg - else if (which.eq.19) then - emb_lin_neg = value - -c 20 = bkgd_dyn - else if (which.eq.20) then - bkgd_dyn = value - - else - errorflag = 1 - endif - - return - end diff --git a/lib/message/Install.py b/lib/message/Install.py index d3f31c986f..829d58b5f8 100644 --- a/lib/message/Install.py +++ b/lib/message/Install.py @@ -1,118 +1,84 @@ #!/usr/bin/env python -# Install.py tool to build the CSlib library -# used to automate the steps described in the README file in this dir +""" +Install.py tool to build the CSlib library +used to automate the steps described in the README file in this dir +""" from __future__ import print_function -import sys,os,re,subprocess +import sys, os, subprocess, shutil +from argparse import ArgumentParser + +sys.path.append('..') +from install_helpers import fullpath + +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") # help message -help = """ +HELP = """ Syntax from src dir: make lib-message args="-m" or: make lib-message args="-s -z" Syntax from lib dir: python Install.py -m or: python Install.py -s -z -specify zero or more options, order does not matter - - -m = parallel build of CSlib library - -s = serial build of CSlib library - -z = build CSlib library with ZMQ socket support, default = no ZMQ support - Example: make lib-message args="-m -z" # build parallel CSlib with ZMQ support make lib-message args="-s" # build serial CSlib with no ZMQ support """ -# print error message or help +pgroup = parser.add_mutually_exclusive_group() +pgroup.add_argument("-m", "--mpi", action="store_true", + help="parallel build of CSlib with MPI") +pgroup.add_argument("-s", "--serial", action="store_true", + help="serial build of CSlib") +parser.add_argument("-z", "--zmq", default=False, action="store_true", + help="build CSlib with ZMQ socket support, default ()") -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() +args = parser.parse_args() -# expand to full path name -# process leading '~' or relative path +# print help message and exit, if neither build nor path options are given +if not args.mpi and not args.serial: + parser.print_help() + sys.exit(HELP) -def fullpath(path): - return os.path.abspath(os.path.expanduser(path)) - -def which(program): - def is_exe(fpath): - return os.path.isfile(fpath) and os.access(fpath, os.X_OK) - - fpath, fname = os.path.split(program) - if fpath: - if is_exe(program): - return program - else: - for path in os.environ["PATH"].split(os.pathsep): - path = path.strip('"') - exe_file = os.path.join(path, program) - if is_exe(exe_file): - return exe_file - - return None - -# parse args - -args = sys.argv[1:] -nargs = len(args) -if nargs == 0: error() - -mpiflag = False -serialflag = False -zmqflag = False - -iarg = 0 -while iarg < nargs: - if args[iarg] == "-m": - mpiflag = True - iarg += 1 - elif args[iarg] == "-s": - serialflag = True - iarg += 1 - elif args[iarg] == "-z": - zmqflag = True - iarg += 1 - else: error() - -if (not mpiflag and not serialflag): - error("Must use either -m or -s flag") - -if (mpiflag and serialflag): - error("Cannot use -m and -s flag at the same time") +mpiflag = args.mpi +serialflag = args.serial +zmqflag = args.zmq # build CSlib # copy resulting lib to cslib/src/libmessage.a # copy appropriate Makefile.lammps.* to Makefile.lammps print("Building CSlib ...") -srcdir = fullpath("./cslib/src") +srcdir = fullpath(os.path.join("cslib", "src")) if mpiflag and zmqflag: - cmd = "cd %s; make lib_parallel" % srcdir + cmd = "make -C %s lib_parallel" % srcdir elif mpiflag and not zmqflag: - cmd = "cd %s; make lib_parallel zmq=no" % srcdir + cmd = "make -C %s lib_parallel zmq=no" % srcdir elif not mpiflag and zmqflag: - cmd = "cd %s; make lib_serial" % srcdir + cmd = "make -C %s lib_serial" % srcdir elif not mpiflag and not zmqflag: - cmd = "cd %s; make lib_serial zmq=no" % srcdir - -print(cmd) -txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) -print(txt.decode('UTF-8')) + cmd = "make -C %s lib_serial zmq=no" % srcdir -if mpiflag: cmd = "cd %s; cp libcsmpi.a libmessage.a" % srcdir -else: cmd = "cd %s; cp libcsnompi.a libmessage.a" % srcdir print(cmd) -txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) -print(txt.decode('UTF-8')) +try: + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + print(txt.decode('UTF-8')) +except subprocess.CalledProcessError as e: + print("Make failed with:\n %s" % e.output.decode('UTF-8')) + sys.exit(1) -if zmqflag: cmd = "cp Makefile.lammps.zmq Makefile.lammps" -else: cmd = "cp Makefile.lammps.nozmq Makefile.lammps" -print(cmd) -txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) -print(txt.decode('UTF-8')) +slb = os.path.join(srcdir, "libcsnompi.a") +if mpiflag: + slb = os.path.join(srcdir, "libcsmpi.a") +shutil.copyfile(slb, os.path.join(srcdir, "libmessage.a")) + +smk = "Makefile.lammps.nozmq" +if zmqflag: + smk = "Makefile.lammps.zmq" +shutil.copyfile(smk, "Makefile.lammps") +print("Using %s for Makefile.lammps" % smk) diff --git a/lib/mscg/Install.py b/lib/mscg/Install.py index ec70f13f6e..9d18b7c083 100644 --- a/lib/mscg/Install.py +++ b/lib/mscg/Install.py @@ -1,187 +1,142 @@ #!/usr/bin/env python -# Install.py tool to download, unpack, build, and link to the MS-CG library -# used to automate the steps described in the README file in this dir +""" +Install.py tool to download, unpack, build, and link to the MS-CG library +used to automate the steps described in the README file in this dir +""" from __future__ import print_function -import sys,os,re,subprocess +import sys, os, subprocess, shutil, tarfile +from argparse import ArgumentParser -# help message +sys.path.append('..') +from install_helpers import fullpath, geturl -help = """ -Syntax from src dir: make lib-mscg args="-p [path] -m [suffix]" - or: make lib-mscg args="-b -m [suffix]" -Syntax from lib dir: python Install.py -p [path] -m [suffix] -Syntax from lib dir: python Install.py -b -m [suffix] - -specify one or more options, order does not matter - - -b = download and build MS-CG library - -p = specify folder of existing MS-CG installation - -m = machine suffix specifies which src/Make/Makefile.suffix to use - default suffix = g++_simple - -Example: - -make lib-mscg args="-b -m serial " # download/build in lib/mscg/MSCG-release-master with settings compatible with "make serial" -make lib-mscg args="-b -m mpi " # download/build in lib/mscg/MSCG-release-master with settings compatible with "make mpi" -make lib-mscg args="-p /usr/local/mscg-release " # use existing MS-CG installation in /usr/local/mscg-release -""" +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") + +# settings + +version = "1.7.3.1" +machine = "g++_simple" + +# help message + +HELP = """ +Syntax from src dir: make lib-mscg args="-p [path] -m [suffix] -v [version]" + or: make lib-mscg args="-b -m [suffix]" +Syntax from lib dir: python Install.py -p [path] -m [suffix] -v [version] +Syntax from lib dir: python Install.py -b -m [suffix] + +Example: + +make lib-mscg args="-b -m serial " # download/build in lib/mscg/MSCG-release with settings compatible with "make serial" +make lib-mscg args="-b -m mpi " # download/build in lib/mscg/MSCG-release with settings compatible with "make mpi" +make lib-mscg args="-p /usr/local/mscg-release " # use existing MS-CG installation in /usr/local/mscg-release +""" + +# known checksums for different MSCG versions. used to validate the download. +checksums = { \ + '1.7.3.1' : '8c45e269ee13f60b303edd7823866a91', \ + } + +# parse and process arguments + +pgroup = parser.add_mutually_exclusive_group() +pgroup.add_argument("-b", "--build", action="store_true", + help="download and build the MSCG library") +pgroup.add_argument("-p", "--path", + help="specify folder of existing MSCG installation") +parser.add_argument("-v", "--version", default=version, choices=checksums.keys(), + help="set version of MSCG to download and build (default: %s)" % version) +parser.add_argument("-m", "--machine", default=machine, choices=['mpi', 'serial', 'g++_simple', 'intel_simple', 'lapack', 'mac'], + help="set machine suffix specifies which src/Make/Makefile.suffix to use. (default: %s)" % machine) + +args = parser.parse_args() + +# print help message and exit, if neither build nor path options are given +if not args.build and not args.path: + parser.print_help() + sys.exit(HELP) + +buildflag = args.build +pathflag = args.path is not None +mscgpath = args.path +msuffix = args.machine +mscgver = args.version # settings -mscgver = "1.7.3.1" url = "https://github.com/uchicago-voth/MSCG-release/archive/%s.tar.gz" % mscgver -tarfile = "MS-CG-%s.tar.gz" % mscgver +tarname = "MS-CG-%s.tar.gz" % mscgver tardir = "MSCG-release-%s" % mscgver -# print error message or help +homepath = fullpath('.') +homedir = os.path.join(homepath, tardir) -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() - -# expand to full path name -# process leading '~' or relative path - -def fullpath(path): - return os.path.abspath(os.path.expanduser(path)) - -def which(program): - def is_exe(fpath): - return os.path.isfile(fpath) and os.access(fpath, os.X_OK) - - fpath, fname = os.path.split(program) - if fpath: - if is_exe(program): - return program - else: - for path in os.environ["PATH"].split(os.pathsep): - path = path.strip('"') - exe_file = os.path.join(path, program) - if is_exe(exe_file): - return exe_file - - return None - -def geturl(url,fname): - success = False - - if which('curl') != None: - cmd = 'curl -L -o "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling curl failed with: %s" % e.output.decode('UTF-8')) - - if not success and which('wget') != None: - cmd = 'wget -O "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling wget failed with: %s" % e.output.decode('UTF-8')) - - if not success: - error("Failed to download source code with 'curl' or 'wget'") - return - -# parse args - -args = sys.argv[1:] -nargs = len(args) -if nargs == 0: error() - -homepath = "." -homedir = tardir - -buildflag = False -pathflag = False -linkflag = True -msuffix = "g++_simple" - -iarg = 0 -while iarg < nargs: - if args[iarg] == "-p": - if iarg+2 > nargs: error() - mscgpath = fullpath(args[iarg+1]) - pathflag = True - iarg += 2 - elif args[iarg] == "-m": - if iarg+2 > nargs: error() - msuffix = args[iarg+1] - iarg += 2 - elif args[iarg] == "-b": - buildflag = True - iarg += 1 - else: error() - -homepath = fullpath(homepath) -homedir = "%s/%s" % (homepath,homedir) - -if (pathflag): - if not os.path.isdir(mscgpath): error("MS-CG path does not exist") - homedir = mscgpath - -if (buildflag and pathflag): - error("Cannot use -b and -p flag at the same time") - -if (not buildflag and not pathflag): - error("Have to use either -b or -p flag") +if pathflag: + if not os.path.isdir(mscgpath): + sys.exit("MS-CG path %s does not exist" % mscgpath) + homedir = fullpath(mscgpath) # download and unpack MS-CG tarfile if buildflag: print("Downloading MS-CG ...") - geturl(url,"%s/%s" % (homepath,tarfile)) + tarname = os.path.join(homepath, tarname) + geturl(url, tarname) print("Unpacking MS-CG tarfile ...") - if os.path.exists("%s/%s" % (homepath,tardir)): - cmd = 'rm -rf "%s/%s"' % (homepath,tardir) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarfile) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - os.remove("%s/%s" % (homepath,tarfile)) + + if os.path.exists(os.path.join(homepath, tardir)): + shutil.rmtree(os.path.join(homepath, tardir)) + + if tarfile.is_tarfile(tarname): + tgz = tarfile.open(tarname) + tgz.extractall(path=homepath) + os.remove(tarname) + else: + sys.exit("File %s is not a supported archive", tarname) + if os.path.basename(homedir) != tardir: if os.path.exists(homedir): - cmd = 'rm -rf "%s"' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - os.rename("%s/%s" % (homepath,tardir),homedir) + shutil.rmtree(homedir) + os.rename(os.path.join(homepath, tardir), homedir) # build MS-CG if buildflag: print("Building MS-CG ...") - if os.path.exists("%s/src/Make/Makefile.%s" % (homedir,msuffix)): - cmd = 'cd "%s/src"; cp Make/Makefile.%s .; make -f Makefile.%s' % \ - (homedir,msuffix,msuffix) + mkf = "Makefile.%s" % msuffix + mkp = os.path.join(homedir, 'src', 'Make', mkf) + if os.path.exists(mkp): + shutil.copyfile(mkp, os.path.join(homedir, 'src', mkf)) elif os.path.exists("Makefile.%s" % msuffix): - cmd = 'cd "%s/src"; cp ../../Makefile.%s .; make -f Makefile.%s' % \ - (homedir,msuffix,msuffix) + shutil.copyfile("Makefile.%s" % msuffix, os.path.join(homedir, 'src', mkf)) else: - error("Cannot find Makefile.%s" % msuffix) - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - print(txt.decode('UTF-8')) + sys.exit("Cannot find Makefile.%s" % msuffix) + try: + cmd = 'make -C %s -f Makefile.%s' % (os.path.join(homedir, 'src'), msuffix) + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + print(txt.decode('UTF-8')) + except subprocess.CalledProcessError as e: + print("Make failed with:\n %s" % e.output.decode('UTF-8')) + sys.exit(1) + if not os.path.exists("Makefile.lammps"): print("Creating Makefile.lammps") if os.path.exists("Makefile.lammps.%s" % msuffix): - cmd = 'cp Makefile.lammps.%s Makefile.lammps' % msuffix + shutil.copyfile('Makefile.lammps.%s' % msuffix, 'Makefile.lammps') else: - cmd = 'cp Makefile.lammps.default Makefile.lammps' - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + shutil.copyfile('Makefile.lammps.default', 'Makefile.lammps') else: print("Makefile.lammps exists. Please check its settings") # create 2 links in lib/mscg to MS-CG src dir -if linkflag: - print("Creating links to MS-CG include and lib files") - if os.path.isfile("includelink") or os.path.islink("includelink"): - os.remove("includelink") - if os.path.isfile("liblink") or os.path.islink("liblink"): - os.remove("liblink") - cmd = 'ln -s "%s/src" includelink' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'ln -s "%s/src" liblink' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) +print("Creating links to MS-CG include and lib files") +if os.path.isfile("includelink") or os.path.islink("includelink"): + os.remove("includelink") +if os.path.isfile("liblink") or os.path.islink("liblink"): + os.remove("liblink") +os.symlink(os.path.join(homedir, 'src'), 'includelink') +os.symlink(os.path.join(homedir, 'src'), 'liblink') diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index cbe3a55937..70296b35d3 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -1,14 +1,28 @@ #!/usr/bin/env python -# Install.py tool to download, unpack, build, and link to the plumed2 library -# used to automate the steps described in the README file in this dir +""" +Install.py tool to download, unpack, build, and link to the plumed2 library +used to automate the steps described in the README file in this dir +""" from __future__ import print_function -import sys,os,re,subprocess,hashlib +import sys, os, subprocess, shutil +from argparse import ArgumentParser + +sys.path.append('..') +from install_helpers import get_cpus, fullpath, geturl, checkmd5sum + +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") + +# settings + +version = "2.4.4" +mode = "static" # help message -help = """ +HELP = """ Syntax from src dir: make lib-plumed args="-b" or: make lib-plumed args="-b -v 2.4.3" or: make lib-plumed args="-p /usr/local/plumed2 -m shared" @@ -17,192 +31,105 @@ Syntax from lib dir: python Install.py -b -v 2.4.3 or: python Install.py -b or: python Install.py -p /usr/local/plumed2 -m shared -specify one or more options, order does not matter - - -b = download and build the plumed2 library - -v = set version of plumed2 to download and build (default: 2.4.3) - -p = specify folder of existing plumed2 installation - -m = set plumed linkage mode: static (default), shared, or runtime - Example: make lib-plumed args="-b" # download/build in lib/plumed/plumed2 make lib-plumed args="-p $HOME/plumed2 -m shared" # use existing Plumed2 installation in $HOME/plumed2 """ -# settings - -version = "2.4.3" -mode = "static" - # known checksums for different PLUMED versions. used to validate the download. checksums = { \ '2.4.2' : '88188743a6e03ef076e5377d03ebb0e7', \ '2.4.3' : 'b1be7c48971627febc11c61b70767fc5', \ - '2.5b' : 'e341bdef469be1da058b8a0b97a3db22', \ + '2.4.4' : '71ed465bdc7c2059e282dbda8d564e71', \ + '2.5.0' : '6224cd089493661e19ceacccd35cf911', \ } -# print error message or help -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() +# parse and process arguments -# expand to full path name -# process leading '~' or relative path +pgroup = parser.add_mutually_exclusive_group() +pgroup.add_argument("-b", "--build", action="store_true", + help="download and build the plumed2 library") +pgroup.add_argument("-p", "--path", + help="specify folder of existing plumed2 installation") +parser.add_argument("-v", "--version", default=version, choices=checksums.keys(), + help="set version of plumed to download and build (default: %s)" % version) +parser.add_argument("-m", "--mode", default=mode, choices=['static', 'shared', 'runtime'], + help="set plumed linkage mode: static (default), shared, or runtime") -def fullpath(path): - return os.path.abspath(os.path.expanduser(path)) +args = parser.parse_args() -def which(program): - def is_exe(fpath): - return os.path.isfile(fpath) and os.access(fpath, os.X_OK) +# print help message and exit, if neither build nor path options are given +if not args.build and not args.path: + parser.print_help() + sys.exit(HELP) - fpath, fname = os.path.split(program) - if fpath: - if is_exe(program): - return program - else: - for path in os.environ["PATH"].split(os.pathsep): - path = path.strip('"') - exe_file = os.path.join(path, program) - if is_exe(exe_file): - return exe_file +buildflag = args.build +pathflag = args.path is not None +plumedpath = args.path - return None - -def geturl(url,fname): - success = False - - if which('curl') != None: - cmd = 'curl -L -o "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling curl failed with: %s" % e.output.decode('UTF-8')) - - if not success and which('wget') != None: - cmd = 'wget -O "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling wget failed with: %s" % e.output.decode('UTF-8')) - - if not success: - error("Failed to download source code with 'curl' or 'wget'") - return - -def checkmd5sum(md5sum,fname): - with open(fname,'rb') as fh: - m = hashlib.md5() - while True: - data = fh.read(81920) - if not data: - break - m.update(data) - fh.close() - return m.hexdigest() == md5sum - -# parse args - -args = sys.argv[1:] -nargs = len(args) -if nargs == 0: error() - -homepath = "." - -buildflag = False -pathflag = False -suffixflag = False -linkflag = True - -iarg = 0 -while iarg < nargs: - if args[iarg] == "-v": - if iarg+2 > nargs: error() - version = args[iarg+1] - iarg += 2 - elif args[iarg] == "-p": - if iarg+2 > nargs: error() - plumedpath = fullpath(args[iarg+1]) - pathflag = True - iarg += 2 - elif args[iarg] == "-m": - if iarg+2 > nargs: error() - mode = args[iarg+1] - iarg += 2 - elif args[iarg] == "-b": - buildflag = True - iarg += 1 - else: error() - -homepath = fullpath(homepath) +homepath = fullpath('.') homedir = "%s/plumed2" % (homepath) -if (pathflag): - if not os.path.isdir(plumedpath): error("Plumed2 path does not exist") - homedir = plumedpath - -if (buildflag and pathflag): - error("Cannot use -b and -p flag at the same time") - -if (not buildflag and not pathflag): - error("Have to use either -b or -p flag") - -if ((mode != "static") and (mode != "shared") and (mode != "runtime")): - error("Unknown linkage mode '%s' for Plumed" % mode) +if pathflag: + if not os.path.isdir(plumedpath): + sys.exit("Plumed2 path %s does not exist" % plumedpath) + homedir = fullpath(plumedpath) # download and unpack plumed2 tarball if buildflag: - url = "https://github.com/plumed/plumed2/releases/download/v%s/plumed-src-%s.tgz" % (version,version) + url = "https://github.com/plumed/plumed2/releases/download/v%s/plumed-src-%s.tgz" % (version, version) filename = "plumed-src-%s.tar.gz" %version print("Downloading plumed ...") - geturl(url,filename) + geturl(url, filename) # verify downloaded archive integrity via md5 checksum, if known. if version in checksums: - if not checkmd5sum(checksums[version],filename): - error("Checksum for plumed2 library does not match") + if not checkmd5sum(checksums[version], filename): + sys.exit("Checksum for plumed2 library does not match") print("Unpacking plumed2 source tarball ...") - if os.path.exists("%s/plumed-%s" % (homepath,version)): - cmd = 'rm -rf "%s/plumed-%s"' % (homepath,version) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + if os.path.exists("%s/plumed-%s" % (homepath, version)): + shutil.rmtree("%s/plumed-%s" % (homepath, version)) if os.path.exists(homedir): - cmd = 'rm -rf "%s"' % (homedir) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'cd "%s"; tar -xzvf %s' % (homepath,filename) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - os.remove("%s/%s" % (homepath,filename)) + shutil.rmtree(homedir) + cmd = 'cd "%s"; tar -xzvf %s' % (homepath, filename) + subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + os.remove(os.path.join(homepath, filename)) # build plumed print("Building plumed ...") + n_cpus = get_cpus() + cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-modules=all --enable-static-patch ; make -j%d ; make install' % (homepath, version, homedir, n_cpus) try: - import multiprocessing - n_cpus = multiprocessing.cpu_count() - except: - n_cpus = 1 - cmd = 'cd %s/plumed-%s; ./configure --prefix=%s --enable-static-patch ; make -j%d ; make install' % (homepath,version,homedir,n_cpus) - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - print(txt.decode('UTF-8')) - + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + print(txt.decode('UTF-8')) + except subprocess.CalledProcessError as e: + print("Make failed with:\n %s" % e.output.decode('UTF-8')) + sys.exit(1) + # create 2 links in lib/plumed to plumed2 installation dir -if linkflag: - print("Creating links to plumed2 include and lib files") - if os.path.isfile("includelink") or os.path.islink("includelink"): - os.remove("includelink") - if os.path.isfile("liblink") or os.path.islink("liblink"): - os.remove("liblink") - cmd = 'ln -s "%s/include" includelink' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'ln -s "%s/lib" liblink' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - if os.path.isfile("Makefile.lammps.%s" % mode): - print("Creating Makefile.lammps") - cmd = 'echo PLUMED_LIBDIR="%s/lib" > Makefile.lammps; cat liblink/plumed/src/lib/Plumed.inc.%s Makefile.lammps.%s >> Makefile.lammps' % (homedir,mode,mode) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - +print("Creating links to plumed2 include and lib files") +if os.path.isfile("includelink") or os.path.islink("includelink"): + os.remove("includelink") +if os.path.isfile("liblink") or os.path.islink("liblink"): + os.remove("liblink") +os.symlink(os.path.join(homedir, 'include'), 'includelink') +libpath = os.path.join(homedir, 'lib64') +if not os.path.exists(libpath): + libpath = os.path.join(homedir, 'lib') +os.symlink(libpath, 'liblink') +if os.path.isfile("Makefile.lammps.%s" % mode): + print("Creating Makefile.lammps") + plumedinc = os.path.join('liblink', 'plumed', 'src', 'lib', 'Plumed.inc.' + mode) + lines1 = open(plumedinc, 'r').readlines() + lines2 = open("Makefile.lammps.%s" % mode, 'r').readlines() + fp = open("Makefile.lammps", 'w') + fp.write(os.path.join("PLUMED_LIBDIR=", homedir, "lib\n")) + for line in lines1: + fp.write(line) + for line in lines2: + fp.write(line) + fp.close() diff --git a/lib/pylint.rc b/lib/pylint.rc new file mode 100644 index 0000000000..99ff478343 --- /dev/null +++ b/lib/pylint.rc @@ -0,0 +1,564 @@ +# pylint configuration for checking Install.py files in the lib folder and its subdirs + +[MASTER] + +# A comma-separated list of package or module names from where C extensions may +# be loaded. Extensions are loading into the active Python interpreter and may +# run arbitrary code. +extension-pkg-whitelist= + +# Add files or directories to the blacklist. They should be base names, not +# paths. +ignore=CVS + +# Add files or directories matching the regex patterns to the blacklist. The +# regex matches against base names, not paths. +ignore-patterns= + +# Python code to execute, usually for sys.path manipulation such as +# pygtk.require(). +init-hook=sys.path.append('..') + +# Use multiple processes to speed up Pylint. Specifying 0 will auto-detect the +# number of processors available to use. +jobs=1 + +# Control the amount of potential inferred values when inferring a single +# object. This can help the performance when dealing with large functions or +# complex, nested conditions. +limit-inference-results=100 + +# List of plugins (as comma separated values of python modules names) to load, +# usually to register additional checkers. +load-plugins= + +# Pickle collected data for later comparisons. +persistent=yes + +# Specify a configuration file. +#rcfile= + +# When enabled, pylint would attempt to guess common misconfiguration and emit +# user-friendly hints instead of false-positive error messages. +suggestion-mode=yes + +# Allow loading of arbitrary C extensions. Extensions are imported into the +# active Python interpreter and may run arbitrary code. +unsafe-load-any-extension=no + + +[MESSAGES CONTROL] + +# Only show warnings with the listed confidence levels. Leave empty to show +# all. Valid levels: HIGH, INFERENCE, INFERENCE_FAILURE, UNDEFINED. +confidence= + +# Disable the message, report, category or checker with the given id(s). You +# can either give multiple identifiers separated by comma (,) or put this +# option multiple times (only on the command line, not in the configuration +# file where it should appear only once). You can also use "--disable=all" to +# disable everything first and then reenable specific checks. For example, if +# you want to run only the similarities checker, you can use "--disable=all +# --enable=similarities". If you want to run only the classes checker, but have +# no Warning level messages displayed, use "--disable=all --enable=classes +# --disable=W". +disable=print-statement, + parameter-unpacking, + unpacking-in-except, + old-raise-syntax, + backtick, + long-suffix, + old-ne-operator, + old-octal-literal, + import-star-module-level, + non-ascii-bytes-literal, + raw-checker-failed, + bad-inline-option, + locally-disabled, + locally-enabled, + file-ignored, + suppressed-message, + useless-suppression, + deprecated-pragma, + use-symbolic-message-instead, + apply-builtin, + basestring-builtin, + buffer-builtin, + cmp-builtin, + coerce-builtin, + execfile-builtin, + file-builtin, + long-builtin, + raw_input-builtin, + reduce-builtin, + standarderror-builtin, + unicode-builtin, + xrange-builtin, + coerce-method, + delslice-method, + getslice-method, + setslice-method, + no-absolute-import, + old-division, + dict-iter-method, + dict-view-method, + next-method-called, + metaclass-assignment, + indexing-exception, + raising-string, + reload-builtin, + oct-method, + hex-method, + nonzero-method, + cmp-method, + input-builtin, + round-builtin, + intern-builtin, + unichr-builtin, + map-builtin-not-iterating, + zip-builtin-not-iterating, + range-builtin-not-iterating, + filter-builtin-not-iterating, + using-cmp-argument, + eq-without-hash, + div-method, + idiv-method, + rdiv-method, + exception-message-attribute, + invalid-str-codec, + sys-max-int, + bad-python3-import, + deprecated-string-function, + deprecated-str-translate-call, + deprecated-itertools-function, + deprecated-types-field, + next-method-defined, + dict-items-not-iterating, + dict-keys-not-iterating, + dict-values-not-iterating, + deprecated-operator-function, + deprecated-urllib-function, + xreadlines-attribute, + deprecated-sys-function, + exception-escape, + comprehension-escape, + invalid-name, + bad-indentation, + multiple-imports, + line-too-long + +# Enable the message, report, category or checker with the given id(s). You can +# either give multiple identifier separated by comma (,) or put this option +# multiple time (only on the command line, not in the configuration file where +# it should appear only once). See also the "--disable" option for examples. +enable=c-extension-no-member + + +[REPORTS] + +# Python expression which should return a note less than 10 (10 is the highest +# note). You have access to the variables errors warning, statement which +# respectively contain the number of errors / warnings messages and the total +# number of statements analyzed. This is used by the global evaluation report +# (RP0004). +evaluation=10.0 - ((float(5 * error + warning + refactor + convention) / statement) * 10) + +# Template used to display messages. This is a python new-style format string +# used to format the message information. See doc for all details. +#msg-template= + +# Set the output format. Available formats are text, parseable, colorized, json +# and msvs (visual studio). You can also give a reporter class, e.g. +# mypackage.mymodule.MyReporterClass. +output-format=text + +# Tells whether to display a full report or only the messages. +reports=no + +# Activate the evaluation score. +score=yes + + +[REFACTORING] + +# Maximum number of nested blocks for function / method body +max-nested-blocks=5 + +# Complete name of functions that never returns. When checking for +# inconsistent-return-statements if a never returning function is called then +# it will be considered as an explicit return statement and no message will be +# printed. +never-returning-functions=sys.exit + + +[FORMAT] + +# Expected format of line ending, e.g. empty (any line ending), LF or CRLF. +expected-line-ending-format= + +# Regexp for a line that is allowed to be longer than the limit. +ignore-long-lines=^\s*(# )??$ + +# Number of spaces of indent required inside a hanging or continued line. +indent-after-paren=4 + +# String used as indentation unit. This is usually " " (4 spaces) or "\t" (1 +# tab). +indent-string=' ' + +# Maximum number of characters on a single line. +max-line-length=100 + +# Maximum number of lines in a module. +max-module-lines=1000 + +# List of optional constructs for which whitespace checking is disabled. `dict- +# separator` is used to allow tabulation in dicts, etc.: {1 : 1,\n222: 2}. +# `trailing-comma` allows a space between comma and closing bracket: (a, ). +# `empty-line` allows space-only lines. +no-space-check=trailing-comma, + dict-separator + +# Allow the body of a class to be on the same line as the declaration if body +# contains single statement. +single-line-class-stmt=no + +# Allow the body of an if to be on the same line as the test if there is no +# else. +single-line-if-stmt=no + + +[VARIABLES] + +# List of additional names supposed to be defined in builtins. Remember that +# you should avoid to define new builtins when possible. +additional-builtins= + +# Tells whether unused global variables should be treated as a violation. +allow-global-unused-variables=yes + +# List of strings which can identify a callback function by name. A callback +# name must start or end with one of those strings. +callbacks=cb_, + _cb + +# A regular expression matching the name of dummy variables (i.e. expected to +# not be used). +dummy-variables-rgx=_+$|(_[a-zA-Z0-9_]*[a-zA-Z0-9]+?$)|dummy|^ignored_|^unused_ + +# Argument names that match this expression will be ignored. Default to name +# with leading underscore. +ignored-argument-names=_.*|^ignored_|^unused_ + +# Tells whether we should check for unused import in __init__ files. +init-import=no + +# List of qualified module names which can have objects that can redefine +# builtins. +redefining-builtins-modules=six.moves,past.builtins,future.builtins,builtins,io + + +[SIMILARITIES] + +# Ignore comments when computing similarities. +ignore-comments=yes + +# Ignore docstrings when computing similarities. +ignore-docstrings=yes + +# Ignore imports when computing similarities. +ignore-imports=no + +# Minimum lines number of a similarity. +min-similarity-lines=4 + + +[SPELLING] + +# Limits count of emitted suggestions for spelling mistakes. +max-spelling-suggestions=4 + +# Spelling dictionary name. Available dictionaries: none. To make it working +# install python-enchant package.. +spelling-dict= + +# List of comma separated words that should not be checked. +spelling-ignore-words= + +# A path to a file that contains private dictionary; one word per line. +spelling-private-dict-file= + +# Tells whether to store unknown words to indicated private dictionary in +# --spelling-private-dict-file option instead of raising a message. +spelling-store-unknown-words=no + + +[LOGGING] + +# Logging modules to check that the string format arguments are in logging +# function parameter format. +logging-modules=logging + + +[MISCELLANEOUS] + +# List of note tags to take in consideration, separated by a comma. +notes=FIXME, + XXX, + TODO + + +[TYPECHECK] + +# List of decorators that produce context managers, such as +# contextlib.contextmanager. Add to this list to register other decorators that +# produce valid context managers. +contextmanager-decorators=contextlib.contextmanager + +# List of members which are set dynamically and missed by pylint inference +# system, and so shouldn't trigger E1101 when accessed. Python regular +# expressions are accepted. +generated-members= + +# Tells whether missing members accessed in mixin class should be ignored. A +# mixin class is detected if its name ends with "mixin" (case insensitive). +ignore-mixin-members=yes + +# Tells whether to warn about missing members when the owner of the attribute +# is inferred to be None. +ignore-none=yes + +# This flag controls whether pylint should warn about no-member and similar +# checks whenever an opaque object is returned when inferring. The inference +# can return multiple potential results while evaluating a Python object, but +# some branches might not be evaluated, which results in partial inference. In +# that case, it might be useful to still emit no-member and other checks for +# the rest of the inferred objects. +ignore-on-opaque-inference=yes + +# List of class names for which member attributes should not be checked (useful +# for classes with dynamically set attributes). This supports the use of +# qualified names. +ignored-classes=optparse.Values,thread._local,_thread._local + +# List of module names for which member attributes should not be checked +# (useful for modules/projects where namespaces are manipulated during runtime +# and thus existing member attributes cannot be deduced by static analysis. It +# supports qualified module names, as well as Unix pattern matching. +ignored-modules= + +# Show a hint with possible names when a member name was not found. The aspect +# of finding the hint is based on edit distance. +missing-member-hint=yes + +# The minimum edit distance a name should have in order to be considered a +# similar match for a missing member name. +missing-member-hint-distance=1 + +# The total number of similar names that should be taken in consideration when +# showing a hint for a missing member. +missing-member-max-choices=1 + + +[BASIC] + +# Naming style matching correct argument names. +argument-naming-style=snake_case + +# Regular expression matching correct argument names. Overrides argument- +# naming-style. +#argument-rgx= + +# Naming style matching correct attribute names. +attr-naming-style=snake_case + +# Regular expression matching correct attribute names. Overrides attr-naming- +# style. +#attr-rgx= + +# Bad variable names which should always be refused, separated by a comma. +bad-names=foo, + bar, + baz, + toto, + tutu, + tata + +# Naming style matching correct class attribute names. +class-attribute-naming-style=any + +# Regular expression matching correct class attribute names. Overrides class- +# attribute-naming-style. +#class-attribute-rgx= + +# Naming style matching correct class names. +class-naming-style=PascalCase + +# Regular expression matching correct class names. Overrides class-naming- +# style. +#class-rgx= + +# Naming style matching correct constant names. +const-naming-style=UPPER_CASE + +# Regular expression matching correct constant names. Overrides const-naming- +# style. +#const-rgx= + +# Minimum line length for functions/classes that require docstrings, shorter +# ones are exempt. +docstring-min-length=-1 + +# Naming style matching correct function names. +function-naming-style=snake_case + +# Regular expression matching correct function names. Overrides function- +# naming-style. +#function-rgx= + +# Good variable names which should always be accepted, separated by a comma. +good-names=i, + j, + k, + ex, + Run, + _ + +# Include a hint for the correct naming format with invalid-name. +include-naming-hint=no + +# Naming style matching correct inline iteration names. +inlinevar-naming-style=any + +# Regular expression matching correct inline iteration names. Overrides +# inlinevar-naming-style. +#inlinevar-rgx= + +# Naming style matching correct method names. +method-naming-style=snake_case + +# Regular expression matching correct method names. Overrides method-naming- +# style. +#method-rgx= + +# Naming style matching correct module names. +module-naming-style=snake_case + +# Regular expression matching correct module names. Overrides module-naming- +# style. +#module-rgx= + +# Colon-delimited sets of names that determine each other's naming style when +# the name regexes allow several styles. +name-group= + +# Regular expression which should only match function or class names that do +# not require a docstring. +no-docstring-rgx=^_ + +# List of decorators that produce properties, such as abc.abstractproperty. Add +# to this list to register other decorators that produce valid properties. +# These decorators are taken in consideration only for invalid-name. +property-classes=abc.abstractproperty + +# Naming style matching correct variable names. +variable-naming-style=snake_case + +# Regular expression matching correct variable names. Overrides variable- +# naming-style. +#variable-rgx= + + +[IMPORTS] + +# Allow wildcard imports from modules that define __all__. +allow-wildcard-with-all=no + +# Analyse import fallback blocks. This can be used to support both Python 2 and +# 3 compatible code, which means that the block might have code that exists +# only in one or another interpreter, leading to false positives when analysed. +analyse-fallback-blocks=no + +# Deprecated modules which should not be used, separated by a comma. +deprecated-modules=optparse,tkinter.tix + +# Create a graph of external dependencies in the given file (report RP0402 must +# not be disabled). +ext-import-graph= + +# Create a graph of every (i.e. internal and external) dependencies in the +# given file (report RP0402 must not be disabled). +import-graph= + +# Create a graph of internal dependencies in the given file (report RP0402 must +# not be disabled). +int-import-graph= + +# Force import order to recognize a module as part of the standard +# compatibility libraries. +known-standard-library= + +# Force import order to recognize a module as part of a third party library. +known-third-party=enchant + + +[DESIGN] + +# Maximum number of arguments for function / method. +max-args=5 + +# Maximum number of attributes for a class (see R0902). +max-attributes=7 + +# Maximum number of boolean expressions in an if statement. +max-bool-expr=5 + +# Maximum number of branch for function / method body. +max-branches=12 + +# Maximum number of locals for function / method body. +max-locals=15 + +# Maximum number of parents for a class (see R0901). +max-parents=7 + +# Maximum number of public methods for a class (see R0904). +max-public-methods=20 + +# Maximum number of return / yield for function / method body. +max-returns=6 + +# Maximum number of statements in function / method body. +max-statements=50 + +# Minimum number of public methods for a class (see R0903). +min-public-methods=2 + + +[CLASSES] + +# List of method names used to declare (i.e. assign) instance attributes. +defining-attr-methods=__init__, + __new__, + setUp + +# List of member names, which should be excluded from the protected access +# warning. +exclude-protected=_asdict, + _fields, + _replace, + _source, + _make + +# List of valid names for the first argument in a class method. +valid-classmethod-first-arg=cls + +# List of valid names for the first argument in a metaclass class method. +valid-metaclass-classmethod-first-arg=cls + + +[EXCEPTIONS] + +# Exceptions that will emit a warning when being caught. Defaults to +# "Exception". +overgeneral-exceptions=Exception diff --git a/lib/reax/Install.py b/lib/reax/Install.py deleted file mode 120000 index ffe709d44c..0000000000 --- a/lib/reax/Install.py +++ /dev/null @@ -1 +0,0 @@ -../Install.py \ No newline at end of file diff --git a/lib/reax/Makefile.g95 b/lib/reax/Makefile.g95 deleted file mode 100644 index 55c40daa00..0000000000 --- a/lib/reax/Makefile.g95 +++ /dev/null @@ -1,51 +0,0 @@ -# * -# *_________________________________________________________________________* -# * Fortran Library for Reactive Force Field * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL) * -# * and Greg Wagner(SNL) * -# * CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.gfortran - -# ------ FILES ------ - -SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F - -HEADERFILES = reax_defs.h *.blk - -# ------ DEFINITIONS ------ - -LIB = libreax.a -OBJ = $(SRC:.F=.o) - -# ------ SETTINGS ------ - -F90 = g95 -F90FLAGS = -O -fPIC -ARCHIVE = ar -ARCHFLAG = -rc -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F $(HEADERFILES) - $(F90) $(F90FLAGS) -c $< - -# ------ CLEAN ------ - -clean: - -rm *.o $(LIB) diff --git a/lib/reax/Makefile.gfortran b/lib/reax/Makefile.gfortran deleted file mode 100644 index ab42301688..0000000000 --- a/lib/reax/Makefile.gfortran +++ /dev/null @@ -1,51 +0,0 @@ -# * -# *_________________________________________________________________________* -# * Fortran Library for Reactive Force Field * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL) * -# * and Greg Wagner(SNL) * -# * CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.gfortran - -# ------ FILES ------ - -SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F - -HEADERFILES = reax_defs.h *.blk - -# ------ DEFINITIONS ------ - -LIB = libreax.a -OBJ = $(SRC:.F=.o) - -# ------ SETTINGS ------ - -F90 = gfortran -F90FLAGS = -O3 -fPIC -fno-second-underscore -ARCHIVE = ar -ARCHFLAG = -rc -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F $(HEADERFILES) - $(F90) $(F90FLAGS) -c $< - -# ------ CLEAN ------ - -clean: - -rm *.o $(LIB) diff --git a/lib/reax/Makefile.ifort b/lib/reax/Makefile.ifort deleted file mode 100644 index 1760cb9c6a..0000000000 --- a/lib/reax/Makefile.ifort +++ /dev/null @@ -1,51 +0,0 @@ -# * -# *_________________________________________________________________________* -# * Fortran Library for Reactive Force Field * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL) * -# * and Greg Wagner(SNL) * -# * CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.ifort - -# ------ FILES ------ - -SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F - -HEADERFILES = reax_defs.h *.blk - -# ------ DEFINITIONS ------ - -LIB = libreax.a -OBJ = $(SRC:.F=.o) - -# ------ SETTINGS ------ - -F90 = ifort -F90FLAGS = -O -fPIC -ARCHIVE = ar -ARCHFLAG = -rc -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F $(HEADERFILES) - $(F90) $(F90FLAGS) -c $< - -# ------ CLEAN ------ - -clean: - -rm *.o $(LIB) diff --git a/lib/reax/Makefile.lammps.empty b/lib/reax/Makefile.lammps.empty deleted file mode 100644 index 758755f3c8..0000000000 --- a/lib/reax/Makefile.lammps.empty +++ /dev/null @@ -1,5 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used - -reax_SYSINC = -reax_SYSLIB = -reax_SYSPATH = diff --git a/lib/reax/Makefile.lammps.gfortran b/lib/reax/Makefile.lammps.gfortran deleted file mode 100644 index f5da63bc38..0000000000 --- a/lib/reax/Makefile.lammps.gfortran +++ /dev/null @@ -1,5 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used - -reax_SYSINC = -reax_SYSLIB = -lgfortran -reax_SYSPATH = diff --git a/lib/reax/Makefile.lammps.ifort b/lib/reax/Makefile.lammps.ifort deleted file mode 100644 index 69ac12606d..0000000000 --- a/lib/reax/Makefile.lammps.ifort +++ /dev/null @@ -1,6 +0,0 @@ -# Settings that the LAMMPS build will import when this package library is used - -reax_SYSINC = -reax_SYSLIB = -lifcore -reax_SYSPATH = - diff --git a/lib/reax/Makefile.mpi b/lib/reax/Makefile.mpi deleted file mode 100644 index 142f7e9bc6..0000000000 --- a/lib/reax/Makefile.mpi +++ /dev/null @@ -1,51 +0,0 @@ -# * -# *_________________________________________________________________________* -# * Fortran Library for Reactive Force Field * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL) * -# * and Greg Wagner(SNL) * -# * CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.empty - -# ------ FILES ------ - -SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F - -HEADERFILES = reax_defs.h *.blk - -# ------ DEFINITIONS ------ - -LIB = libreax.a -OBJ = $(SRC:.F=.o) - -# ------ SETTINGS ------ - -F90 = mpifort -F90FLAGS = -O3 -fPIC -ARCHIVE = ar -ARCHFLAG = -rc -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F $(HEADERFILES) - $(F90) $(F90FLAGS) -c $< - -# ------ CLEAN ------ - -clean: - -rm *.o $(LIB) diff --git a/lib/reax/Makefile.pgf90 b/lib/reax/Makefile.pgf90 deleted file mode 100644 index dfc17eca11..0000000000 --- a/lib/reax/Makefile.pgf90 +++ /dev/null @@ -1,51 +0,0 @@ -# * -# *_________________________________________________________________________* -# * Fortran Library for Reactive Force Field * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL) * -# * and Greg Wagner(SNL) * -# * CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.pgf90 - -# ------ FILES ------ - -SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F - -HEADERFILES = reax_defs.h *.blk - -# ------ DEFINITIONS ------ - -LIB = libreax.a -OBJ = $(SRC:.F=.o) - -# ------ SETTINGS ------ - -F90 = pgf90 -F90FLAGS = -O -fPIC -ARCHIVE = ar -ARCHFLAG = -rc -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F $(HEADERFILES) - $(F90) $(F90FLAGS) -c $< - -# ------ CLEAN ------ - -clean: - -rm *.o $(LIB) diff --git a/lib/reax/Makefile.redsky b/lib/reax/Makefile.redsky deleted file mode 100644 index f51a15d1f1..0000000000 --- a/lib/reax/Makefile.redsky +++ /dev/null @@ -1,51 +0,0 @@ -# * -# *_________________________________________________________________________* -# * Fortran Library for Reactive Force Field * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL) * -# * and Greg Wagner(SNL) * -# * CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.ifort - -# ------ FILES ------ - -SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F - -HEADERFILES = reax_defs.h *.blk - -# ------ DEFINITIONS ------ - -LIB = libreax.a -OBJ = $(SRC:.F=.o) - -# ------ SETTINGS ------ - -F90 = mpif90 -F90FLAGS = -O -fPIC -ARCHIVE = ar -ARCHFLAG = -rc -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F $(HEADERFILES) - $(F90) $(F90FLAGS) -c $< - -# ------ CLEAN ------ - -clean: - -rm *.o $(LIB) diff --git a/lib/reax/Makefile.serial b/lib/reax/Makefile.serial deleted file mode 120000 index c52fbcb986..0000000000 --- a/lib/reax/Makefile.serial +++ /dev/null @@ -1 +0,0 @@ -Makefile.gfortran \ No newline at end of file diff --git a/lib/reax/Makefile.tbird b/lib/reax/Makefile.tbird deleted file mode 100644 index f51a15d1f1..0000000000 --- a/lib/reax/Makefile.tbird +++ /dev/null @@ -1,51 +0,0 @@ -# * -# *_________________________________________________________________________* -# * Fortran Library for Reactive Force Field * -# * DESCRIPTION: SEE READ-ME * -# * FILE NAME: Makefile * -# * CONTRIBUTING AUTHORS: Hansohl Cho(MIT), Aidan Thompson(SNL) * -# * and Greg Wagner(SNL) * -# * CONTACT: hansohl@mit.edu, athompson@sandia.gov, gjwagne@sandia.gov * -# *_________________________________________________________________________*/ - -SHELL = /bin/sh - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.ifort - -# ------ FILES ------ - -SRC = reax_connect.F reax_inout.F reax_lammps.F reax_poten.F reax_reac.F reax_charges.F - -HEADERFILES = reax_defs.h *.blk - -# ------ DEFINITIONS ------ - -LIB = libreax.a -OBJ = $(SRC:.F=.o) - -# ------ SETTINGS ------ - -F90 = mpif90 -F90FLAGS = -O -fPIC -ARCHIVE = ar -ARCHFLAG = -rc -USRLIB = -SYSLIB = - -# ------ MAKE PROCEDURE ------ - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) - @cp $(EXTRAMAKE) Makefile.lammps - -# ------ COMPILE RULES ------ - -%.o:%.F $(HEADERFILES) - $(F90) $(F90FLAGS) -c $< - -# ------ CLEAN ------ - -clean: - -rm *.o $(LIB) diff --git a/lib/reax/README b/lib/reax/README deleted file mode 100644 index f21a470618..0000000000 --- a/lib/reax/README +++ /dev/null @@ -1,78 +0,0 @@ -ReaxFF library - -Aidan Thompson, Sandia National Labs -athomps at sandia.gov -Jan 2008 - -This library is an implementation of the ReaxFF potential, -specifically designed to work with LAMMPS. It is derived from Adri van -Duin's original serial code, with intervening incarnations in CMDF and -GRASP. - -------------------------------------------------- - -This directory has source files to build a library that LAMMPS -links against when using the REAX package. - -This library must be built with a F90 compiler, before LAMMPS is -built, so LAMMPS can link against it. - -You can type "make lib-reax" from the src directory to see help on how -to build this library via make commands, or you can do the same thing -by typing "python Install.py" from within this directory, or you can -do it manually by following the instructions below. - -Build the library using one of the provided Makefile.* files or create -your own, specific to your compiler and system. For example: - -make -f Makefile.gfortran - -When you are done building this library, two files should -exist in this directory: - -libreax.a the library LAMMPS will link against -Makefile.lammps settings the LAMMPS Makefile will import - -Makefile.lammps is created by the make command, by copying one of the -Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the -Makefile.* files. - -IMPORTANT: You must examine the final Makefile.lammps to insure it is -correct for your system, else the LAMMPS build will likely fail. - -Makefile.lammps has settings for 3 variables: - -user-reax_SYSINC = leave blank for this package -user-reax_SYSLIB = auxiliary F90 libs needed to link a F90 lib with - a C++ program (LAMMPS) via a C++ compiler -user-reax_SYSPATH = path(s) to where those libraries are - -Because you have a F90 compiler on your system, you should have these -libraries. But you will have to figure out which ones are needed and -where they are. Examples of common configurations are in the -Makefile.lammps.* files. - -------------------------------------------------- - -Additional build notes: - -The include file reax_defs.h is used by both the ReaxFF library source -files and the LAMMPS pair_reax.cpp source file (in package src/REAX). -It contains dimensions of statically-allocated arrays created by the -ReaxFF library. The size of these arrays must be set small enough to -avoid exceeding the available machine memory, and large enough to fit -the actual data generated by ReaxFF. If you change the values in -reax_defs.h, you must first rebuild the library and then rebuild -LAMMPS. - -This library is called by functions in pair_reax.cpp. The C++ to -FORTRAN function calls in pair_reax.cpp assume that FORTRAN object -names are converted to C object names by appending an underscore -character. This is generally the case, but on machines that do not -conform to this convention, you will need to modify either the C++ -code or your compiler settings. The name conversion is handled by the -preprocessor macro called FORTRAN in the file pair_reax_fortran.h, -which is included by pair_reax.cpp. Different definitions of this -macro can be obtained by adding a machine-specific macro definition to -the CCFLAGS variable in your your LAMMPS Makefile e.g. -D_IBM. See -pair_reax_fortran.h for more info. diff --git a/lib/reax/cbka.blk b/lib/reax/cbka.blk deleted file mode 100644 index 4dbe0a36c6..0000000000 --- a/lib/reax/cbka.blk +++ /dev/null @@ -1,116 +0,0 @@ -#include "reax_defs.h" - implicit real*8 (a-h,o-z),integer(i-n) - parameter (nneighmax=NNEIGHMAXDEF) - parameter (nat=NATDEF) !Max number of atoms - parameter (nattot=NATTOTDEF) !Max number of global atoms - parameter (nsort=NSORTDEF) !Max number of atom types - parameter (mbond=MBONDDEF) !Max number of bonds connected to one atom - parameter (na1mx3=3*nat) !3*max number of atoms - parameter (navib=NAVIBDEF) !for 2nd derivatives - parameter (nbotym=NBOTYMDEF) !Max number of bond types - parameter (nvatym=NVATYMDEF) !Max number of valency angle types - parameter (ntotym=NTOTYMDEF) !Max number of torsion angle types - parameter (nhbtym=NHBTYMDEF) !Max number of hydrogen bond types - parameter (nodmtym=NODMTYMDEF) !Max number of off-diagonal Morse types - parameter (nboallmax=NBOALLMAXDEF) !Max number of all bonds - parameter (nbomax=NBOMAXDEF) !Max number of bonds - parameter (nhbmax=NHBMAXDEF) !Max number of hydrogen bonds - parameter (nvamax=NVAMAXDEF) !Max number of valency angles - parameter (nopmax=NOPMAXDEF) !Max number of out of plane angles - parameter (ntomax=NTOMAXDEF) !Max number of torsion angles - parameter (npamax=NPAMAXDEF) !Max number of general parameters in force field - parameter (nmolmax=NMOLMAXDEF) !Max number of molecules in system - parameter (nmolset=NMOLSETDEF) !Max number of molecules in training set - parameter (mrestra=MRESTRADEF) !Max number of restraints - parameter (mtreg=MTREGDEF) !Max number of temperature regimes - parameter (mtzone=MTZONEDEF) !Max number of temperature zones - parameter (mvreg=MVREGDEF) !Max number of volume regimes - parameter (mvzone=MVZONEDEF) !Max number of volume zones - parameter (mereg=MEREGDEF) !Max number of electric field regimes - parameter (mezone=MEZONEDEF) !Max number of electric field zones - character*1 qr,qrset,qresi2 - character*2 qaset,qadd - character*3 qresi1 - character*5 qlabel,qffty,qbgfaxes,qbgfsgn,qresi3 - character*20 qkeyw - character*25 qfile - character*40 qffield,qformat,qstrana2 - character*60 qremark,qremset,qmolset - character*200 qstrana1 - common - $/cbka/ dhbdc(nhbmax,3,3),cp(nat,3), - $ cadd(nat,3),d2(3*navib,3*navib), - $ veladd(3,nat), - $ aold(3,nat),dic(3,nat),pvdw1(nsort,nsort), - $ pvdw2(nsort,nsort),angimp(nat,6), - $ yt(na1mx3),pt(na1mx3),gi(na1mx3),enmolset(nmolset), - $ ai(na1mx3),bi(na1mx3),yi(na1mx3),pn(na1mx3),tbo(nat), - $ chgbgf(nattot), - $ abo2(nat),bor4(nat),bos(nbomax), - $ eldef(nat),vradic(nat), - $ vmo2(nat), - $ ro(nbomax),dbondr(nbomax), - $ dbosidr(nbomax),thgo(nopmax), - $ elmol(nmolmax), - $ elaf(nsort),vpq(nsort), - $ rvdw(nsort),alf(nsort),eps(nsort),chat(nsort), - $ rcore(nsort,nsort),ecore(nsort,nsort),acore(nsort,nsort), - $ vlp2(nsort), - $ valp2(nsort),vincr(nsort), - $ vval3(nsort), - $ vuncor(nbotym), - $ vop(nsort), - $ sigqeq(nsort), - $ rrcha(mrestra), - $ rmstra3(mrestra), - $ rmcha(mrestra), - $ rtcha(mrestra),rvcha(mrestra), - $ v2bo(ntotym),v3bo(ntotym), - $ eel,fctor,elr, - $ presx2,presy2,presz2, - $ tset2, - $ enmol,formol,vvol,tpnrad, - $ delvib, - $ taut2,tincr,xmasmd, - $ gdicmax,parc1,parc2,sumelec, - $ xinh,fsnh,vqnh,snh,ham,errnh,sumhe, - $ swa,swb2,swc0,swc1,swc2,swc3,swc4,swc5,swc6, - $ swc7,plr,endpo2,ccpar, - $ c4,estrmin,endpo,accincr, - $ endpoold,xadd,yadd,zadd,addist,taddmol, - $ Hug_E0, Hug_P0, Hug_V0, xImpVcm, shock_vel, - $ shock_z_sep - common - $/cbka/ - $ ioop(nopmax,9),ifreqset(nmolset), - $ ijk(nat,4),icgeopt(nmolset), - $ irap(50),irdo(50,2), - $ ityadd(nat), - $ nmoloo(nat),iradic(nat),idef(nsort),nasort(nsort), - $ ibgr1(nattot),ibgr2(nattot),idupc(6), - $ imolsta(nat), - $ ncent2(nbomax),irads,nrdd,nrddf,nbiolab,nuge, - $ nbon2,npar,nodmty,ngnh,irac,nincrop, - $ nboty,mdstep, - $ nreac, - $ nbonop,icelo2, - $ iaddfreq,iveladd,invt, - $ noop,ndtau, - $ nelc3,nfc,nsav2,nmmax,ibh2, - $ nmmaxold,nfcold,icellold,imodfile, - $ icelo2old,inmov1,inmov2,nchaold,naa,nadattempt, - $ nequi,iadj, - $ ntest,nmm, - $ nmolo5o,nradcount,nmollset,iflga, - $ iperiod,ibgfversion,iremark,iconne, - $ kx,ky,kz,iexco,iruid,ibity,nvlist, - $ ityrad,iredo,iexx,iexy,iexz,ncellopt, - $ ndata2,nprob,nit,i5758,ingeo,nmoloold,itemp, - $ icgeo,ishock_type,isymm, - $ qadd(nat),qlabel(nattot),qffty(nattot),qresi1(nattot), - $ qresi2(nattot),qresi3(nattot), - $ qremark(20),qformat(20),qr,qffield, - $ qstrana1,qstrana2,qmolset(nmolset) -*********************************************************************** - - diff --git a/lib/reax/cbkabo.blk b/lib/reax/cbkabo.blk deleted file mode 100644 index 957651d002..0000000000 --- a/lib/reax/cbkabo.blk +++ /dev/null @@ -1,4 +0,0 @@ - common - $/cbkabo/ abo(nat) - - diff --git a/lib/reax/cbkatomcoord.blk b/lib/reax/cbkatomcoord.blk deleted file mode 100644 index 711fab85a0..0000000000 --- a/lib/reax/cbkatomcoord.blk +++ /dev/null @@ -1,3 +0,0 @@ - common - $/cbkatomcoord/ id(nat,3),xmasat(nat),vel(3,nat),accel(3,nat) - diff --git a/lib/reax/cbkbo.blk b/lib/reax/cbkbo.blk deleted file mode 100644 index 4c7a552c73..0000000000 --- a/lib/reax/cbkbo.blk +++ /dev/null @@ -1,3 +0,0 @@ - common - $/cbkbo/ bo(nbomax) - diff --git a/lib/reax/cbkboncor.blk b/lib/reax/cbkboncor.blk deleted file mode 100644 index 96d89e3a7e..0000000000 --- a/lib/reax/cbkboncor.blk +++ /dev/null @@ -1,5 +0,0 @@ - common - $/cbkboncor/ dbosindc(nbomax,3,2*mbond+2),dbosidc(nbomax,3,2), - $ bo131(nsort),bo132(nsort),bo133(nsort), - $ ovc(nbotym),v13cor(nbotym) - diff --git a/lib/reax/cbkbopi.blk b/lib/reax/cbkbopi.blk deleted file mode 100644 index c58ba31306..0000000000 --- a/lib/reax/cbkbopi.blk +++ /dev/null @@ -1,3 +0,0 @@ - common - $/cbkbopi/ bopi(nbomax) - diff --git a/lib/reax/cbkbopi2.blk b/lib/reax/cbkbopi2.blk deleted file mode 100644 index f150895b05..0000000000 --- a/lib/reax/cbkbopi2.blk +++ /dev/null @@ -1,3 +0,0 @@ - common - $/cbkbopi2/ bopi2(nbomax) - diff --git a/lib/reax/cbkbosi.blk b/lib/reax/cbkbosi.blk deleted file mode 100644 index 27a73ce884..0000000000 --- a/lib/reax/cbkbosi.blk +++ /dev/null @@ -1,4 +0,0 @@ - common - $/cbkbosi/ bosi(nbomax) - - diff --git a/lib/reax/cbkc.blk b/lib/reax/cbkc.blk deleted file mode 100644 index 2a2519eb2e..0000000000 --- a/lib/reax/cbkc.blk +++ /dev/null @@ -1,5 +0,0 @@ - common - $/cbkc/ c(nat,3),cglobal(nattot,3),itag(nat), - $chgglobal(nattot) - - diff --git a/lib/reax/cbkch.blk b/lib/reax/cbkch.blk deleted file mode 100644 index e3199934be..0000000000 --- a/lib/reax/cbkch.blk +++ /dev/null @@ -1,4 +0,0 @@ - common - $/cbkch/ ch(nat) - - diff --git a/lib/reax/cbkcha.blk b/lib/reax/cbkcha.blk deleted file mode 100644 index 3bcc218711..0000000000 --- a/lib/reax/cbkcha.blk +++ /dev/null @@ -1,5 +0,0 @@ - common - $/cbkcha/ ech,syscha,chisys - $ vfieldx,vfieldy,vfieldz,nmcharge,ioldchg - - diff --git a/lib/reax/cbkcharmol.blk b/lib/reax/cbkcharmol.blk deleted file mode 100644 index 4ffeaf7d28..0000000000 --- a/lib/reax/cbkcharmol.blk +++ /dev/null @@ -1,4 +0,0 @@ - common - $/cbkcharmol/ vmcha(nmolmax), - $ iat1mc(nmolmax),iat2mc(nmolmax) - diff --git a/lib/reax/cbkchb.blk b/lib/reax/cbkchb.blk deleted file mode 100644 index b725afb662..0000000000 --- a/lib/reax/cbkchb.blk +++ /dev/null @@ -1,3 +0,0 @@ - common - $/cbkchb/ chi(nsort),eta(nsort),gam(nsort) - diff --git a/lib/reax/cbkconst.blk b/lib/reax/cbkconst.blk deleted file mode 100644 index e23dbbf20f..0000000000 --- a/lib/reax/cbkconst.blk +++ /dev/null @@ -1,5 +0,0 @@ - - common - $/cbkconst/ dgrrdn,one,half,three,zero,caljou,rgasc,xjouca - $ convmd - diff --git a/lib/reax/cbkcovbon.blk b/lib/reax/cbkcovbon.blk deleted file mode 100644 index b37545c152..0000000000 --- a/lib/reax/cbkcovbon.blk +++ /dev/null @@ -1,7 +0,0 @@ - - - common - $/cbkcovbon/ de2(nbotym),de3(nbotym),psi(nbotym), - $ psp(nbotym), - $ ltripstaball - diff --git a/lib/reax/cbkd.blk b/lib/reax/cbkd.blk deleted file mode 100644 index 4baf7f350e..0000000000 --- a/lib/reax/cbkd.blk +++ /dev/null @@ -1,7 +0,0 @@ - integer Lvirial,Latomvirial - - common - $/cbkd/ d(3,nat),estrain(nat) - - common - $/cbkvirial/ atomvirial(6,nat),virial(6),Lvirial,Latomvirial diff --git a/lib/reax/cbkdbodc.blk b/lib/reax/cbkdbodc.blk deleted file mode 100644 index a3c9722554..0000000000 --- a/lib/reax/cbkdbodc.blk +++ /dev/null @@ -1,3 +0,0 @@ - common - $/cbkdbodc/ dbodc(nbomax,3,2) - diff --git a/lib/reax/cbkdbopi2ndc.blk b/lib/reax/cbkdbopi2ndc.blk deleted file mode 100644 index 94fde9fd07..0000000000 --- a/lib/reax/cbkdbopi2ndc.blk +++ /dev/null @@ -1,6 +0,0 @@ - - - - common - $/cbkdbopi2ndc/ dbopi2ndc(nbomax,3,2*mbond+2) - diff --git a/lib/reax/cbkdbopidc.blk b/lib/reax/cbkdbopidc.blk deleted file mode 100644 index 559c6a77a1..0000000000 --- a/lib/reax/cbkdbopidc.blk +++ /dev/null @@ -1,5 +0,0 @@ - - - common - $/dbopidc/ dbopi2dc(nbomax,3,2),dbopidc(nbomax,3,2) - diff --git a/lib/reax/cbkdbopindc.blk b/lib/reax/cbkdbopindc.blk deleted file mode 100644 index 96285f7c86..0000000000 --- a/lib/reax/cbkdbopindc.blk +++ /dev/null @@ -1,6 +0,0 @@ - - - - common - $/dbopindc/ dbopindc(nbomax,3,2*mbond+2) - diff --git a/lib/reax/cbkdcell.blk b/lib/reax/cbkdcell.blk deleted file mode 100644 index c3f22240a6..0000000000 --- a/lib/reax/cbkdcell.blk +++ /dev/null @@ -1,5 +0,0 @@ - - - common - $/cbkdcell/ dcell(3,nat,27) - diff --git a/lib/reax/cbkdhdc.blk b/lib/reax/cbkdhdc.blk deleted file mode 100644 index e5e4638f28..0000000000 --- a/lib/reax/cbkdhdc.blk +++ /dev/null @@ -1,5 +0,0 @@ - - - common - $/cbkdhdc/ dhdc(nvamax,3,3) - diff --git a/lib/reax/cbkdistan.blk b/lib/reax/cbkdistan.blk deleted file mode 100644 index d752173f24..0000000000 --- a/lib/reax/cbkdistan.blk +++ /dev/null @@ -1,4 +0,0 @@ - common - $/cbkdistan/ axis(3),aaxh,baxh,caxh,iortho - - diff --git a/lib/reax/cbkdrdc.blk b/lib/reax/cbkdrdc.blk deleted file mode 100644 index 1d5615440e..0000000000 --- a/lib/reax/cbkdrdc.blk +++ /dev/null @@ -1,5 +0,0 @@ - - - common - $/cbkdrdc/ drdc(nbomax,3,2) - diff --git a/lib/reax/cbkefield.blk b/lib/reax/cbkefield.blk deleted file mode 100644 index 7991f4b98e..0000000000 --- a/lib/reax/cbkefield.blk +++ /dev/null @@ -1,4 +0,0 @@ - - common - $/cbkefield/ efix,efiy,efiz,c1 - diff --git a/lib/reax/cbkenergies.blk b/lib/reax/cbkenergies.blk deleted file mode 100644 index e0220e88ef..0000000000 --- a/lib/reax/cbkenergies.blk +++ /dev/null @@ -1,7 +0,0 @@ - - common - $/cbkenergies/ eb,eoop,epen,estrc,deda(3),pressu, - $ efi,elp,emol,ea,eres,et,eradbo, - $ ev,eco,ecoa,ehb,sw,ew,ep,ekin - - diff --git a/lib/reax/cbkeregime.blk b/lib/reax/cbkeregime.blk deleted file mode 100644 index 198862e5f1..0000000000 --- a/lib/reax/cbkeregime.blk +++ /dev/null @@ -1,5 +0,0 @@ - character*5 qetype - common - $/cbkeregime/ qetype(mereg,mezone),nnereg(mereg),nerc, - $ ereg(mereg,mezone),nitec(mereg) - diff --git a/lib/reax/cbkff.blk b/lib/reax/cbkff.blk deleted file mode 100644 index 36ffceea0c..0000000000 --- a/lib/reax/cbkff.blk +++ /dev/null @@ -1,9 +0,0 @@ - character*2 qas - common - $/cbkff/ gamcco(nsort,nsort),vpar(npamax),vovun(nsort), - $ stlp(nsort),aval(nsort),vlp1(nsort), - $ vover(nbotym),valp1(nsort), - $ vka(nvatym),qas(nsort),amas(nsort),e1(nbotym), - $ valf(nsort),de1(nbotym),swb,nvs(nvatym,3),nso,nvaty - - diff --git a/lib/reax/cbkfftorang.blk b/lib/reax/cbkfftorang.blk deleted file mode 100644 index 4154e5565d..0000000000 --- a/lib/reax/cbkfftorang.blk +++ /dev/null @@ -1,8 +0,0 @@ - - - - - common - $/cbkfftorang/ v4(ntotym),vconj(ntotym), - $ v1(ntotym),v2(ntotym),v3(ntotym) - diff --git a/lib/reax/cbkh.blk b/lib/reax/cbkh.blk deleted file mode 100644 index 7be7c5d7b3..0000000000 --- a/lib/reax/cbkh.blk +++ /dev/null @@ -1,5 +0,0 @@ - - - common - $/cbkh/ h(nvamax) - diff --git a/lib/reax/cbkhbond.blk b/lib/reax/cbkhbond.blk deleted file mode 100644 index 7a071ef096..0000000000 --- a/lib/reax/cbkhbond.blk +++ /dev/null @@ -1,5 +0,0 @@ - - common - - $/cbkhbond/ hhb(nhbmax) - diff --git a/lib/reax/cbkia.blk b/lib/reax/cbkia.blk deleted file mode 100644 index f7ada0e8fd..0000000000 --- a/lib/reax/cbkia.blk +++ /dev/null @@ -1,6 +0,0 @@ - - - - common - $/cbkia/ ia(nat,mbond+3),iag(nat,mbond+3) - diff --git a/lib/reax/cbkidbo.blk b/lib/reax/cbkidbo.blk deleted file mode 100644 index cc3fb49331..0000000000 --- a/lib/reax/cbkidbo.blk +++ /dev/null @@ -1,7 +0,0 @@ - - - - common - $/cbkidbo/ idbo(nbomax,2*mbond+2),dbondc(nbomax,3,2*mbond+2), - $ idbo1(nbomax) - diff --git a/lib/reax/cbkimove.blk b/lib/reax/cbkimove.blk deleted file mode 100644 index e65bd01e43..0000000000 --- a/lib/reax/cbkimove.blk +++ /dev/null @@ -1,6 +0,0 @@ - - - common - $/cbkimove/ imove(nattot) - - diff --git a/lib/reax/cbkinit.blk b/lib/reax/cbkinit.blk deleted file mode 100644 index 45ac3396a0..0000000000 --- a/lib/reax/cbkinit.blk +++ /dev/null @@ -1,6 +0,0 @@ - - character*40 qruid - common - $/cbkinit/ tsetor,nzero,none,ntwo,nthree,qruid,systime, - $ ustime,two,pi,avognr,axiss(3),pset,rdndgr - diff --git a/lib/reax/cbklonpar.blk b/lib/reax/cbklonpar.blk deleted file mode 100644 index 016888f286..0000000000 --- a/lib/reax/cbklonpar.blk +++ /dev/null @@ -1,5 +0,0 @@ - - - common - $/cbklonpar/ vlp(nat),dvlpdsbo(nat) - diff --git a/lib/reax/cbkmolec.blk b/lib/reax/cbkmolec.blk deleted file mode 100644 index 847ae44edb..0000000000 --- a/lib/reax/cbkmolec.blk +++ /dev/null @@ -1,6 +0,0 @@ - - - - common - $/cbkmolec/ nmolat2(nmolmax,nat),elmol2(nmolmax) - diff --git a/lib/reax/cbknmolat.blk b/lib/reax/cbknmolat.blk deleted file mode 100644 index a89f0f677c..0000000000 --- a/lib/reax/cbknmolat.blk +++ /dev/null @@ -1,6 +0,0 @@ - - - - common - $/cbknmolat/ nmolat(nmolmax,nat) - diff --git a/lib/reax/cbknonbon.blk b/lib/reax/cbknonbon.blk deleted file mode 100644 index c0ec0feaa1..0000000000 --- a/lib/reax/cbknonbon.blk +++ /dev/null @@ -1,6 +0,0 @@ - - - common - $/cbknonbon/ gamwco(nsort,nsort),sw1,p3co(nsort,nsort), - $ p2co(nsort,nsort),p1co(nsort,nsort) - diff --git a/lib/reax/cbknubon2.blk b/lib/reax/cbknubon2.blk deleted file mode 100644 index ecc7eafd47..0000000000 --- a/lib/reax/cbknubon2.blk +++ /dev/null @@ -1,5 +0,0 @@ - - - common - $/cbknubon2/ nubon1(nat,mbond), nubon2(nat,mbond) - diff --git a/lib/reax/cbknvlbo.blk b/lib/reax/cbknvlbo.blk deleted file mode 100644 index b9a3791811..0000000000 --- a/lib/reax/cbknvlbo.blk +++ /dev/null @@ -1,4 +0,0 @@ - common - $/cbknvlbo/ nvlbo(nneighmax*nat) - - diff --git a/lib/reax/cbknvlown.blk b/lib/reax/cbknvlown.blk deleted file mode 100644 index d51ce5531f..0000000000 --- a/lib/reax/cbknvlown.blk +++ /dev/null @@ -1,2 +0,0 @@ - common - $/cbknvlown/ nvlown(nneighmax*nat) diff --git a/lib/reax/cbkpairs.blk b/lib/reax/cbkpairs.blk deleted file mode 100644 index 028b0f2fac..0000000000 --- a/lib/reax/cbkpairs.blk +++ /dev/null @@ -1,4 +0,0 @@ - common - $/cbkpairs/ nvl1(nneighmax*nat),nvl2(nneighmax*nat),nvpair,nvlself - - diff --git a/lib/reax/cbkpres.blk b/lib/reax/cbkpres.blk deleted file mode 100644 index bf14b380c4..0000000000 --- a/lib/reax/cbkpres.blk +++ /dev/null @@ -1,4 +0,0 @@ - - common - $/cbkpres/ presx,presy,presz - diff --git a/lib/reax/cbkqa.blk b/lib/reax/cbkqa.blk deleted file mode 100644 index 63e88e7411..0000000000 --- a/lib/reax/cbkqa.blk +++ /dev/null @@ -1,5 +0,0 @@ - character*2 qa - common - $/cbkqa/ qa(nattot) - - diff --git a/lib/reax/cbkrbo.blk b/lib/reax/cbkrbo.blk deleted file mode 100644 index e9b99f008a..0000000000 --- a/lib/reax/cbkrbo.blk +++ /dev/null @@ -1,5 +0,0 @@ - - - common - $/cbkrbo/ rbo(nbomax),ibsym(nbomax),ib(nbomax,3) - diff --git a/lib/reax/cbkrestr.blk b/lib/reax/cbkrestr.blk deleted file mode 100644 index 15169677e4..0000000000 --- a/lib/reax/cbkrestr.blk +++ /dev/null @@ -1,12 +0,0 @@ - common - $/cbkrestr/ vkrv(mrestra),vrstra(mrestra),vkr2v(mrestra), - $ dismacen(mrestra),rmstra1(mrestra), - $ rrstra(mrestra),vkrst2(mrestra), - $ rmstra2(mrestra),rmstrax(mrestra),rmstray(mrestra), - $ rmstraz(mrestra),cmo(nat,3),vmo1(nat),trstra(mrestra), - $ vkrt(mrestra),vkr2t(mrestra),vkrstr(mrestra), - $ irstrav(mrestra,3),irstra(mrestra,2),itend(mrestra), - $ irstram(mrestra,5),itstart(mrestra),irstrat(mrestra,4), - $ imorph - - diff --git a/lib/reax/cbksrtbon1.blk b/lib/reax/cbksrtbon1.blk deleted file mode 100644 index 9a4d425e18..0000000000 --- a/lib/reax/cbksrtbon1.blk +++ /dev/null @@ -1,13 +0,0 @@ - character*60 qmol - common - $/cbksrtbon1/ dbodr(nbomax),dbopidr(nbomax), - $ dbopi2dr(nbomax), - $ rob1(nsort,nsort),rob2(nsort,nsort), - $ rob3(nsort,nsort), - $ rat(nsort),rapt(nsort),vnq(nsort),bom(nbotym), - $ pdp(nbotym),ptp(nbotym),pdo(nbotym), - $ popi(nbotym),bop1(nbotym),bop2(nbotym),cutoff, - $ nbs(nbotym,2), - $ nsbma2,nsbmax,nboty2,nbonall,qfile(nmolset),qmol - - diff --git a/lib/reax/cbksrthb.blk b/lib/reax/cbksrthb.blk deleted file mode 100644 index ad035f6c05..0000000000 --- a/lib/reax/cbksrthb.blk +++ /dev/null @@ -1,10 +0,0 @@ - - - common - $/cbksrthb/ vhb1(nhbtym),vhb2(nhbtym),rhb(nhbtym), - $ dehb(nhbtym),ihb(nhbmax,8),nhb, - $ nphb(nsort),nhbs(nhbtym,3),nhbty,hbcut, - $ lhbnew - - - diff --git a/lib/reax/cbktorang.blk b/lib/reax/cbktorang.blk deleted file mode 100644 index 3e8c94fd5f..0000000000 --- a/lib/reax/cbktorang.blk +++ /dev/null @@ -1,5 +0,0 @@ - - - common - $/cbktorang/ dargtdc(ntomax,3,4),thg(ntomax) - diff --git a/lib/reax/cbktorsion.blk b/lib/reax/cbktorsion.blk deleted file mode 100644 index 30f984b7df..0000000000 --- a/lib/reax/cbktorsion.blk +++ /dev/null @@ -1,7 +0,0 @@ - - - - common - $/cbktorsion/ nts(ntotym,4),ntoty,ntor,it(ntomax,11) - - diff --git a/lib/reax/cbktregime.blk b/lib/reax/cbktregime.blk deleted file mode 100644 index 06df64e192..0000000000 --- a/lib/reax/cbktregime.blk +++ /dev/null @@ -1,8 +0,0 @@ - common - $/cbktregime/ dttreg(mtreg,mtzone),tdamptreg(mtreg,mtzone), - $ ia1treg(mtreg,mtzone),ia2treg(mtreg,mtzone), - $ tsettreg(mtreg,mtzone),nntreg(mtreg),ittc(mtreg), - $ nittc(mtreg),ifieldz,ifieldx,ifieldy, - $ nrestra,nrestram,nrestrat,nrestrav,ntrc - - diff --git a/lib/reax/cbkvalence.blk b/lib/reax/cbkvalence.blk deleted file mode 100644 index 3e7bee9b60..0000000000 --- a/lib/reax/cbkvalence.blk +++ /dev/null @@ -1,5 +0,0 @@ - - - common - $/cbkvalence/ nval,iv(nvamax,6) - diff --git a/lib/reax/cbkvregime.blk b/lib/reax/cbkvregime.blk deleted file mode 100644 index ed2f5a45e6..0000000000 --- a/lib/reax/cbkvregime.blk +++ /dev/null @@ -1,7 +0,0 @@ - character*5 qvtype - common - $/cbkvregime/ ivsca(mvreg,mvzone),dvvreg(mvreg,mvzone), - $ nnvreg(mvreg),invrc,nitvc(mvreg), - $ qvtype(mvreg,mvzone) - - diff --git a/lib/reax/cellcoord.blk b/lib/reax/cellcoord.blk deleted file mode 100644 index 3cbee22656..0000000000 --- a/lib/reax/cellcoord.blk +++ /dev/null @@ -1,4 +0,0 @@ - - common - $/cellcoord/ tm11,tm21,tm31,tm22,tm32,tm33,angle(3),angles(3) - diff --git a/lib/reax/control.blk b/lib/reax/control.blk deleted file mode 100644 index 4e84f85b9e..0000000000 --- a/lib/reax/control.blk +++ /dev/null @@ -1,12 +0,0 @@ - common - $/control/ vrange,cutof2,cutof3,vlbora,tstep,range,taut,volcha, - $ axis1,axis2,axis3,taup, - $ icpres,nmethod,noutpt,inpt,napp,ianaly,ncha2, - $ nrand,ntscale,itstep,ndebug,icentr,itrout, - $ nchaudixmolo,itrans,nsav, - $ nrep1,ncontrol,nhop2,nsav3,ngeofor,ifreq, - $ nprevrun,maxstp,nvel,nsurp,ncons, - $ ncha,icell,imolde,nchaud -********************************************************************************* - - diff --git a/lib/reax/opt.blk b/lib/reax/opt.blk deleted file mode 100644 index c72df23d5c..0000000000 --- a/lib/reax/opt.blk +++ /dev/null @@ -1,23 +0,0 @@ - parameter (maxdat=5000) - parameter (maxmdat=2500) - parameter (maxkop=2500) - character*80 qff - character*60 qmdat - character*100 qdatid - character*2 qas2 - common - $/opt/ fpar(7,nvatym,40),datopt(maxdat),caldat(maxdat), - $ compdat(maxdat),weightdat(maxdat), - $ devi(maxdat),vkop(maxkop),devkop(maxkop),sdy(3), - $ valpar,valnew,change,vchange, - $ molin(maxmdat,nsort), - $ iboo(nbotym,2),idmo(nodmtym,2),ivao(nvatym,5), - $ itoo(ntotym,7),ihbo(nhbtym,5),iheada(maxmdat), - $ ndatm(maxmdat),iheada2(maxmdat),ichn(3), - $ ikop1(maxkop),ikop2(maxkop),idat(maxdat),mu1(maxkop), - $ mu2(maxkop), - $ ndata,imam,iopt,iheatf,nkop,iagain, - $ qdatid(maxdat),qmdat(maxmdat),qff(250),qas2(nsort) -*********************************************************************** - - diff --git a/lib/reax/reax_charges.F b/lib/reax/reax_charges.F deleted file mode 100644 index 5815501a29..0000000000 --- a/lib/reax/reax_charges.F +++ /dev/null @@ -1,85 +0,0 @@ -********************************************************************** -* * -* REAXFF Reactive force field program * -* * -* Developed and written by Adri van Duin, duin@wag.caltech.edu * -* * -* Copyright (c) 2001-2010 California Institute of Technology * -* * -* This is an open-source program. Feel free to modify its * -* contents. Please keep me informed of any useful modification * -* or addition that you made. Please do not distribute this * -* program to others; if people are interested in obtaining * -* a copy of this program let them contact me first. * -* * -********************************************************************** -************************************************************************ - - subroutine taper(r,r2) - -************************************************************************ -#include "cbka.blk" -#include "cbkconst.blk" -#include "cbkenergies.blk" -#include "cbkinit.blk" -#include "cbknonbon.blk" -************************************************************************ -* * -* Taper function for Coulomb interaction * -* * -************************************************************************ - r3=r2*r - SW=SWC7*R3*R3*R+SWC6*R3*R3+SWC5*R3*R2+SWC4*R2*R2+SWC3*R3+SWC2*R2+ - $SWC1*R+SWC0 - SW1=7.0D0*SWC7*R3*R3+6.0D0*SWC6*R3*R2+5.0D0*SWC5*R2*R2+ - $4.0D0*SWC4*R3+THREE*SWC3*R2+TWO*SWC2*R+SWC1 - return - end -************************************************************************ -************************************************************************ - - subroutine tap7th - -************************************************************************ -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkconst.blk" -#include "cbkd.blk" -#include "cbkff.blk" -#include "cbkh.blk" -#include "control.blk" - -************************************************************************ -* * -* 7th order taper function setup * -* * -************************************************************************ -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In tap7th' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - D1=SWB-SWA - D7=D1**7.0D0 - SWA2=SWA*SWA - SWA3=SWA2*SWA - SWB2=SWB*SWB - SWB3=SWB2*SWB - -************************************************************************ -* 7th order taper function * -************************************************************************ - - SWC7= 20.0D0/D7 - SWC6= -70.0D0*(SWA+SWB)/D7 - SWC5= 84.0D0*(SWA2+3.0D0*SWA*SWB+SWB2)/D7 - SWC4= -35.0D0*(SWA3+9.0D0*SWA2*SWB+9.0D0*SWA*SWB2+SWB3)/D7 - SWC3= 140.0D0*(SWA3*SWB+3.0D0*SWA2*SWB2+SWA*SWB3)/D7 - SWC2=-210.0D0*(SWA3*SWB2+SWA2*SWB3)/D7 - SWC1= 140.0D0*SWA3*SWB3/D7 - SWC0=(-35.0D0*SWA3*SWB2*SWB2+21.0D0*SWA2*SWB3*SWB2- - $7.0D0*SWA*SWB3*SWB3+SWB3*SWB3*SWB)/D7 - - return - END diff --git a/lib/reax/reax_connect.F b/lib/reax/reax_connect.F deleted file mode 100644 index e77875124f..0000000000 --- a/lib/reax/reax_connect.F +++ /dev/null @@ -1,1547 +0,0 @@ -********************************************************************** -* * -* REAXFF Reactive force field program * -* * -* Developed and written by Adri van Duin, duin@wag.caltech.edu * -* * -* Copyright (c) 2001-2010 California Institute of Technology * -* * -* This is an open-source program. Feel free to modify its * -* contents. Please keep me informed of any useful modification * -* or addition that you made. Please do not distribute this * -* program to others; if people are interested in obtaining * -* a copy of this program let them contact me first. * -* * -********************************************************************** -********************************************************************** - - subroutine srtatom - -********************************************************************** -#include "cbka.blk" -#include "cbkatomcoord.blk" -#include "cbkff.blk" -#include "cbkia.blk" -#include "cbkqa.blk" -#include "control.blk" -#include "opt.blk" -#include "small.blk" -********************************************************************** -* * -* Determine atom types in system * -* * -********************************************************************** -* Requires the following variables -* ndebug - opt.blk; determines whether to debug or not; everywhere -* xmasmd - cbka.blk; some sort of atmoic mass?; srtatom, reac.f -* molin - opt.blk; keeps info on?; srtatom -* nso - cbka.blk; number of atoms?; srtatom, inout.f -* nprob - cbka.blk; does?; connect.f, inout.f, reac.f -* nasort - cbka.blk; a sorting array; srtatom -* ia - cbka.blk; atom numbers?; poten.f, inout.f, connect.f, charges.f -* iag - cbka.blk; ; connect.f, inout.f, poten.f, reac.f -* xmasat - cbka.blk; does?; srtatom, reac.f -* amas - cbka.blk; ? ; srtatom, ffinpt, molanal, ovcor -* qa - cbka.blk; some sort of error statement variable?; srtatom, srtbon1, inout.f, radbo -* -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In srtatom' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - - xmasmd=0.0 - do i1=1,nso - molin(nprob,i1)=0 - nasort(i1)=0 - end do - do i1=1,na - ia(i1,1)=0 - iag(i1,1)=0 - do i2=1,nso - if (qa(i1).eq.qas(i2)) then - ia(i1,1)=i2 - iag(i1,1)=i2 - molin(nprob,i2)=molin(nprob,i2)+1 - xmasat(i1)=amas(i2) - xmasmd=xmasmd+amas(i2) - nasort(i2)=nasort(i2)+1 - end if - end do - if (ia(i1,1).eq.0) then - write (*,*)'Unknown atom type: ',qa(i1) - stop 'Unknown atom type' - end if - end do - - return - end -********************************************************************** -********************************************************************** - - subroutine molec - -********************************************************************** -#include "cbka.blk" -#include "cbkdcell.blk" -#include "cbkff.blk" -#include "cbkia.blk" -#include "cbkmolec.blk" -#include "cbknmolat.blk" -#include "control.blk" -#include "small.blk" - dimension nmolo2(nat),iseen(nmolmax),isee2(nmolmax) -********************************************************************** -* * -* Determine changes in molecules * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In molec' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - npreac=0 - - do i1=1,nmolo - natmol=0 - do i2=1,na - if (ia(i2,3+mbond).eq.i1) then - natmol=natmol+1 - nmolat(i1,natmol+1)=i2 - end if - end do - nmolat(i1,1)=natmol - end do - - if (nmolo5.lt.nmolo5o) nradcount=0 !reset reaction counter - do i1=1,nmolo5 - natmol=0 - do i2=1,na - if (iag(i2,3+mbond).eq.i1) then - natmol=natmol+1 - nmolat2(i1,natmol+1)=i2 - end if - end do - nmolat2(i1,1)=natmol - end do - nmolo5o=nmolo5 - - do i1=nmolo+1,nmoloold - do i2=1,nmolat(i1,1) - nmolat(i1,1+i2)=0 - end do - nmolat(i1,1)=0 - end do - - do i1=1,nmolo - elmol(i1)=0.0 - do i2=1,nmolat(i1,1) - ihu=nmolat(i1,i2+1) - ity=ia(ihu,1) - elmol(i1)=elmol(i1)+stlp(ity) - end do - end do - - do i1=1,nmolo5 - elmol2(i1)=0.0 - do i2=1,nmolat2(i1,1) - ihu=nmolat2(i1,i2+1) - ity=iag(ihu,1) - elmol2(i1)=elmol2(i1)+stlp(ity) - end do - end do - - return - end -********************************************************************** -********************************************************************** - - subroutine dista2 (n1,n2,dista,dx,dy,dz) - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -********************************************************************** -* * -* Determine interatomic distances * -* * -********************************************************************** -c$$$* if (ndebug.eq.1) then -c$$$C* open (65,file='fort.65',status='unknown',access='append') -c$$$* write (65,*) 'In dista2' -c$$$* call timer(65) -c$$$* close (65) -c$$$* end if - - dx=c(n1,1)-c(n2,1) - dy=c(n1,2)-c(n2,2) - dz=c(n1,3)-c(n2,3) - dista=sqrt(dx*dx+dy*dy+dz*dz) - - return - end -********************************************************************** -********************************************************************** - - subroutine srtbon1(lprune,lhb,hbcut_in,lhbnew_in,ltripstaball_in) - -********************************************************************** -#include "cbka.blk" -#include "cbkabo.blk" -#include "cbkbo.blk" -#include "cbkbosi.blk" -#include "cbkbopi.blk" -#include "cbkbopi2.blk" -#include "cbkc.blk" -#include "cbkch.blk" -#include "cbkconst.blk" -#include "cbkdbopidc.blk" -#include "cbkdrdc.blk" -#include "cbkia.blk" -#include "cbknubon2.blk" -#include "cbknvlbo.blk" -#include "cbkpairs.blk" -#include "cbknvlown.blk" -#include "cbkqa.blk" -#include "cbkrbo.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "small.blk" -#include "cbkdbodc.blk" -#include "cbksrtbon1.blk" -#include "cbkff.blk" -#include "cbksrthb.blk" -#include "cbkcovbon.blk" - logical found - integer nboncol(nboallmax) - integer iball(nboallmax,3) - -********************************************************************** -* * -* Determine connections within the molecule * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In srtbon1' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - -c Transfer hbcut, lhbnew, and ltripstaball from C++ calling function - hbcut = hbcut_in - lhbnew = lhbnew_in - ltripstaball = ltripstaball_in - - do i1=1,na - abo(i1)=0.0d0 - end do - nbonall=0 - nbon2=0 - nsbmax=0 - nsbma2=0 - - if (imolde.eq.0) then - - nmolo=0 - nmolo5=0 - end if - if (imolde.eq.0) then - do i1=1,na - do i2=2,mbond+3 - ia(i1,i2)=0 - iag(i1,i2)=0 - end do - end do - - else - - do i1=1,na - do i2=2,mbond+2 - ia(i1,i2)=0 - iag(i1,i2)=0 - end do - end do - - end if - - do i1=1,na - do i2=1,mbond - nubon1(i1,i2)=0 - nubon2(i1,i2)=0 - end do - end do - -* First detect all bonds and create preliminary list - - do 11 ivl=1,nvpair - if (nvlbo(ivl).eq.0) goto 11 !not in bond order range - i1=nvl1(ivl) - i2=nvl2(ivl) - call dista2(i1,i2,dis,dxm,dym,dzm) - ih1=ia(i1,1) - ih2=ia(i2,1) - disdx=dxm/dis - disdy=dym/dis - disdz=dzm/dis - itype=0 - if (ih1.gt.ih2) then - ih1=ia(i2,1) - ih2=ia(i1,1) - end if - do i3=1,nboty2 - if (ih1.eq.nbs(i3,1).and.ih2.eq.nbs(i3,2)) itype=i3 - end do - if (itype.eq.0.and.rat(ih1).gt.zero.and.rat(ih2).gt.zero) then -c$$$ call mdsav(1,qfile(nprob)) - write (*,*)qa(i1),'-',qa(i2),'Fatal: Unknown bond in molecule' - stop - end if - - rhulp=dis/rob1(ih1,ih2) - -********************************************************************** -* * -* Determine bond orders * -* * -********************************************************************** - rh2=zero - rh2p=zero - rh2pp=zero - ehulp=zero - ehulpp=zero - ehulppp=zero - if (rapt(ih1).gt.zero.and.rapt(ih2).gt.zero) then - rhulp2=dis/rob2(ih1,ih2) - rh2p=rhulp2**ptp(itype) - ehulpp=exp(pdp(itype)*rh2p) - end if - if (vnq(ih1).gt.zero.and.vnq(ih2).gt.zero) then - rhulp3=dis/rob3(ih1,ih2) - rh2pp=rhulp3**popi(itype) - ehulppp=exp(pdo(itype)*rh2pp) - end if - - if (rat(ih1).gt.zero.and.rat(ih2).gt.zero) then - rh2=rhulp**bop2(itype) - ehulp=(1.0+cutoff)*exp(bop1(itype)*rh2) - end if - - bor=ehulp+ehulpp+ehulppp - - j1=i1 - j2=i2 - -********************************************************************** -* * -* Determine bond orders * -* * -********************************************************************** - if (bor.gt.cutoff) then - nbonall=nbonall+1 - if (nbonall.gt.nboallmax) then - write (6,*)'nbonall = ',nbonall, - $ ' reax_defs.h::NBOALLMAXDEF = ',NBOALLMAXDEF, - $ ' after',ivl, ' of ',nvpair,' pairs completed.' - stop 'Too many bonds; maybe wrong cell parameters.' - end if - iball(nbonall,1)=itype - iball(nbonall,2)=j1 - iball(nbonall,3)=j2 - - ia(i1,2)=ia(i1,2)+1 - if (ia(i1,2).gt.mbond) then - write (6,*)'ia(i1,2) = ',ia(i1,2), - $ ' reax_defs.h::MBONDDEF = ',MBONDDEF, - $ ' after',ivl, ' of ',nvpair,' pairs completed.' - stop 'Too many bonds on atom. Increase MBONDDEF' - end if - - if (i1.ne.i2) then - ia(i2,2)=ia(i2,2)+1 - if (ia(i2,2).gt.mbond) then - write (6,*)'ia(i1,2) = ',ia(i1,2), - $ ' reax_defs.h::MBONDDEF = ',MBONDDEF, - $ ' after',ivl, ' of ',nvpair,' pairs completed.' - stop 'Too many bonds on atom. Increase MBONDDEF' - end if - endif - - ia(i1,ia(i1,2)+2)=i2 - ia(i2,ia(i2,2)+2)=i1 - if (abs(de1(iball(nbonall,1))).gt.-0.01) then - nubon2(i1,ia(i1,2))=nbonall - nubon2(i2,ia(i2,2))=nbonall - else - nbonall=nbonall-1 !Inorganics - end if - end if - 11 continue - -********************************************************************** -* * -* lprune controls level of bond-pruning performed to increase * -* performance. For correct results, it should be set to 4. * -* However, making it smaller can speed up * -* force calculation and may not have a big effect on forces. * -* Setting it to 0 turns off pruning, useful for debugging. * -* * -********************************************************************** -********************************************************************* -* * -* lhb controls whether or not to unprune ghost bonds that * -* may possibly form ghost hydrogen bonds. * -* Setting it to 1 causes unpruning, and so is the safe option. * -* If lprune = 0, then pruning is not used, results are exact * -* and lhb has no effect. * -* * -********************************************************************** - if (lprune .gt. 0) then -********************************************************************** -* * -* Eliminate bonds that are not in 1-6 interaction * -* with local atom, or closer. * -* Need additional sweep to catch possible hydrogen bonds * -* * -********************************************************************** - - ntmp0 = 0 - ntmp1 = 0 - ntmp2 = 0 - ntmp3 = 0 - ntmp4 = 0 - ntmp5 = 0 - ntmp6 = 0 - ntmphb = 0 - -* color 1 are bonds with two local atoms -* color 2 are bonds with one local atom -* color 3 are bonds adjacent to bond with one local atom - - do i1 = 1,nbonall - if (iball(i1,2).le.na_local) then - if (iball(i1,3).le.na_local) then - nboncol(i1) = 1 - ntmp1 = ntmp1+1 - else - nboncol(i1) = 2 - ntmp2 = ntmp2+1 - endif - else if (iball(i1,3).le.na_local) then - nboncol(i1) = 2 - ntmp2 = ntmp2+1 - else - nboncol(i1) = 0 - endif - end do - - if (lprune .ge. 3) then - do i1 = 1,nbonall - if (nboncol(i1).eq.2) then - if (iball(i1,2).le.na_local) then - i3=iball(i1,3) - else - i3=iball(i1,2) - endif - - do i4 = 1,ia(i3,2) - i5=nubon2(i3,i4) - if (nboncol(i5).eq.0) then - nboncol(i5)=3 - ntmp3 = ntmp3+1 - endif - end do - endif - end do - endif -* color 4 bonds are part of a 1-4 interaction with local atom - - if (lprune .ge. 4) then - do i1 = 1,nbonall - if (nboncol(i1).eq.3) then -* One end definitely has a bond of color 2 -* Find it and color bonds on other end 4 - i3=iball(i1,2) - i3b=0 - do i4 = 1,ia(i3,2) - i5=nubon2(i3,i4) - if (nboncol(i5).eq.2) then - i3b=iball(i1,3) - endif - end do - - if (i3b.eq.0) then - i3=iball(i1,3) - i3b=0 - do i4 = 1,ia(i3,2) - i5=nubon2(i3,i4) - if (nboncol(i5).eq.2) then - i3b=iball(i1,2) - endif - end do - endif - - if (i3b.eq.0) then - stop 'Could not find color 2 from color 3 bond' - endif - - do i4 = 1,ia(i3b,2) - i5=nubon2(i3b,i4) - if (nboncol(i5).eq.0) then - nboncol(i5)=4 - ntmp4 = ntmp4+1 - endif - end do - - endif - end do - endif - -* color 5 bonds are part of a 1-5 interaction with local atom - - if (lprune .ge. 5) then - do i1 = 1,nbonall - if (nboncol(i1).eq.4) then -* One end definitely has a bond of color 3 -* Find it and color bonds on other end 5 - i3=iball(i1,2) - i3b=0 - do i4 = 1,ia(i3,2) - i5=nubon2(i3,i4) - if (nboncol(i5).eq.3) then - i3b=iball(i1,3) - endif - end do - - if (i3b.eq.0) then - i3=iball(i1,3) - i3b=0 - do i4 = 1,ia(i3,2) - i5=nubon2(i3,i4) - if (nboncol(i5).eq.3) then - i3b=iball(i1,2) - endif - end do - endif - - if (i3b.eq.0) then - stop 'Could not find color 3 from color 4 bond' - endif - - do i4 = 1,ia(i3b,2) - i5=nubon2(i3b,i4) - if (nboncol(i5).eq.0) then - nboncol(i5)=5 - ntmp5 = ntmp5+1 - endif - end do - - endif - end do - endif - -* color 6 bonds are part of a 1-6 interaction with local atom - - if (lprune .ge. 6) then - do i1 = 1,nbonall - if (nboncol(i1).eq.5) then -* One end definitely has a bond of color 4 -* Find it and color bonds on other end 6 - i3=iball(i1,2) - i3b=0 - do i4 = 1,ia(i3,2) - i5=nubon2(i3,i4) - if (nboncol(i5).eq.4) then - i3b=iball(i1,3) - endif - end do - - if (i3b.eq.0) then - i3=iball(i1,3) - i3b=0 - do i4 = 1,ia(i3,2) - i5=nubon2(i3,i4) - if (nboncol(i5).eq.4) then - i3b=iball(i1,2) - endif - end do - endif - - if (i3b.eq.0) then - stop 'Could not find color 4 from color 5 bond' - endif - - do i4 = 1,ia(i3b,2) - i5=nubon2(i3b,i4) - if (nboncol(i5).eq.0) then - nboncol(i5)=6 - ntmp6 = ntmp6+1 - endif - end do - - endif - end do - endif - -* Catch all the possible hydrogen bonds -* This section replicates the logic used in srthb() - if (lhb .eq. 1) then -c Outer loop must be Verlet list, because ia() does not store Verlet entries, -c but it does store bond entries in nubon2() - do ivl=1,nvpair !Use Verlet-list to find donor-acceptor pairs - - j1=nvl1(ivl) - j2=nvl2(ivl) - ihhb1=nphb(ia(j1,1)) - ihhb2=nphb(ia(j2,1)) - - if (ihhb1.gt.ihhb2) then !Make j1 donor(H) atom and j2 acceptor(O) atom - j2=nvl1(ivl) - j1=nvl2(ivl) - ihhb1=nphb(ia(j1,1)) - ihhb2=nphb(ia(j2,1)) - end if - -* Only need to compute bonds where j1 is local - if (j1 .le. na_local) then - - if (ihhb1.eq.1.and.ihhb2.eq.2) then - call dista2(j1,j2,dishb,dxm,dym,dzm) - if (dishb.lt.hbcut) then - do i23=1,ia(j1,2) !Search for acceptor atoms bound to donor atom - if (nboncol(nubon2(j1,i23)).eq.0) then - j3=ia(j1,2+i23) - if (nphb(ia(j3,1)).eq.2.and.j3.ne.j2) then - nboncol(nubon2(j1,i23))=-1 - ntmphb = ntmphb+1 - endif - endif - end do - end if - end if - end if - end do - end if - -* Compact the list, removing all uncolored bonds - - nbon = 0 - do i1 = 1,nbonall - if (nboncol(i1).eq.0) then - ntmp0=ntmp0+1 - else - nbon = nbon+1 - - if (nbon.gt.nbomax) then - write (6,*)nbon,nbomax - write (6,*)'nbon = ',nbon,' reax_defs.h::NBOMAXDEF = ', - $ NBOMAXDEF,' after',i1, ' of ',nbonall, - $ ' initial bonds completed.' - stop 'Too many pruned bonds; increase NBOMAXDEF' - end if - - - ib(nbon,1) = iball(i1,1) - ib(nbon,2) = iball(i1,2) - ib(nbon,3) = iball(i1,3) - endif - end do - -********************************************************************** -* * -* Do not perform ghost-bond pruning * -* * -********************************************************************** - - else - - nbon = 0 - do i1 = 1,nbonall - nbon = nbon+1 - - if (nbon.gt.nbomax) then - write (6,*)nbon,nbomax - write (6,*)'nbon = ',nbon,' reax_defs.h::NBOMAXDEF = ', - $ NBOMAXDEF,' after',i1, ' of ',nbonall, - $ ' initial bonds completed.' - stop 'Too many pruned bonds; increase NBOMAXDEF' - end if - - ib(nbon,1) = iball(i1,1) - ib(nbon,2) = iball(i1,2) - ib(nbon,3) = iball(i1,3) - end do - - endif - - do i1=1,na - do i2=2,mbond+2 - ia(i1,i2)=0 - iag(i1,i2)=0 - end do - end do - -* Generate full set of bond data structures - - do 10 i0 = 1,nbon - i1 = ib(i0,2) - i2 = ib(i0,3) - call dista2(i1,i2,dis,dxm,dym,dzm) -* do 10 i1=1,na-1 -* do 10 i2=i1+1,na -* call dista2(i1,i2,dis,dxm,dym,dzm) - ih1=ia(i1,1) - ih2=ia(i2,1) -* if (dis.gt.5.0*rob) goto 10 - disdx=dxm/dis - disdy=dym/dis - disdz=dzm/dis - itype=0 - if (ih1.gt.ih2) then - ih1=ia(i2,1) - ih2=ia(i1,1) - end if - do i3=1,nboty2 - if (ih1.eq.nbs(i3,1).and.ih2.eq.nbs(i3,2)) itype=i3 - end do - if (itype.eq.0.and.rat(ih1).gt.zero.and.rat(ih2).gt.zero) then -c$$$ call mdsav(1,qfile(nprob)) - write (*,*)qa(i1),'-',qa(i2),'Fatal: Unknown bond in molecule' - stop - end if - - rhulp=dis/rob1(ih1,ih2) - -********************************************************************** -* * -* Determine bond orders * -* * -********************************************************************** - rh2=zero - rh2p=zero - rh2pp=zero - ehulp=zero - ehulpp=zero - ehulppp=zero - if (rapt(ih1).gt.zero.and.rapt(ih2).gt.zero) then - rhulp2=dis/rob2(ih1,ih2) - rh2p=rhulp2**ptp(itype) - ehulpp=exp(pdp(itype)*rh2p) - end if - if (vnq(ih1).gt.zero.and.vnq(ih2).gt.zero) then - rhulp3=dis/rob3(ih1,ih2) - rh2pp=rhulp3**popi(itype) - ehulppp=exp(pdo(itype)*rh2pp) - end if - - if (rat(ih1).gt.zero.and.rat(ih2).gt.zero) then - rh2=rhulp**bop2(itype) - ehulp=(1.0+cutoff)*exp(bop1(itype)*rh2) - end if - - bor=ehulp+ehulpp+ehulppp - borsi=ehulp - borpi=ehulpp - borpi2=ehulppp - dbordrob=bop2(itype)*bop1(itype)*rh2*(1.0/dis)*ehulp+ - $ptp(itype)*pdp(itype)*rh2p*(1.0/dis)*ehulpp+ - $popi(itype)*pdo(itype)*rh2pp*(1.0/dis)*ehulppp - dborsidrob=bop2(itype)*bop1(itype)*rh2*(1.0/dis)*ehulp - dborpidrob=ptp(itype)*pdp(itype)*rh2p*(1.0/dis)*ehulpp - dborpi2drob=popi(itype)*pdo(itype)*rh2pp*(1.0/dis)*ehulppp - - nbon2=nbon2+1 - j1=i1 - j2=i2 - -********************************************************************** -* * -* Determine bond orders * -* * -********************************************************************** - ib(i0,1)=itype - ib(i0,2)=j1 - ib(i0,3)=j2 - ibsym(i0)=ivl - drdc(i0,1,1)=disdx - drdc(i0,2,1)=disdy - drdc(i0,3,1)=disdz - drdc(i0,1,2)=-disdx - drdc(i0,2,2)=-disdy - drdc(i0,3,2)=-disdz - abo(i1)=abo(i1)+bor-cutoff - if (i1.ne.i2) abo(i2)=abo(i2)+bor-cutoff - bo(i0)=bor-cutoff - bos(i0)=bor-cutoff - bosi(i0)=borsi-cutoff - bopi(i0)=borpi - bopi2(i0)=borpi2 - rbo(i0)=dis - dbodr(i0)=dbordrob -* dbosidr(i0)=dborsidrob - dbopidr(i0)=dborpidrob - dbopi2dr(i0)=dborpi2drob - dbodc(i0,1,1)=dbodr(i0)*drdc(i0,1,1) - dbodc(i0,2,1)=dbodr(i0)*drdc(i0,2,1) - dbodc(i0,3,1)=dbodr(i0)*drdc(i0,3,1) - dbodc(i0,1,2)=dbodr(i0)*drdc(i0,1,2) - dbodc(i0,2,2)=dbodr(i0)*drdc(i0,2,2) - dbodc(i0,3,2)=dbodr(i0)*drdc(i0,3,2) -* dbosidc(i0,1,1)=dbosidr(i0)*drdc(i0,1,1) -* dbosidc(i0,2,1)=dbosidr(i0)*drdc(i0,2,1) -* dbosidc(i0,3,1)=dbosidr(i0)*drdc(i0,3,1) -* dbosidc(i0,1,2)=dbosidr(i0)*drdc(i0,1,2) -* dbosidc(i0,2,2)=dbosidr(i0)*drdc(i0,2,2) -* dbosidc(i0,3,2)=dbosidr(i0)*drdc(i0,3,2) - dbopidc(i0,1,1)=dbopidr(i0)*drdc(i0,1,1) - dbopidc(i0,2,1)=dbopidr(i0)*drdc(i0,2,1) - dbopidc(i0,3,1)=dbopidr(i0)*drdc(i0,3,1) - dbopidc(i0,1,2)=dbopidr(i0)*drdc(i0,1,2) - dbopidc(i0,2,2)=dbopidr(i0)*drdc(i0,2,2) - dbopidc(i0,3,2)=dbopidr(i0)*drdc(i0,3,2) - dbopi2dc(i0,1,1)=dbopi2dr(i0)*drdc(i0,1,1) - dbopi2dc(i0,2,1)=dbopi2dr(i0)*drdc(i0,2,1) - dbopi2dc(i0,3,1)=dbopi2dr(i0)*drdc(i0,3,1) - dbopi2dc(i0,1,2)=dbopi2dr(i0)*drdc(i0,1,2) - dbopi2dc(i0,2,2)=dbopi2dr(i0)*drdc(i0,2,2) - dbopi2dc(i0,3,2)=dbopi2dr(i0)*drdc(i0,3,2) - ia(i1,2)=ia(i1,2)+1 - if (i1.ne.i2) ia(i2,2)=ia(i2,2)+1 - ia(i1,ia(i1,2)+2)=i2 - ia(i2,ia(i2,2)+2)=i1 - if (ia(i1,2).gt.nsbma2) nsbma2=ia(i1,2) - if (ia(i2,2).gt.nsbma2) nsbma2=ia(i2,2) - if (bor.gt.cutof3) then - iag(i1,2)=iag(i1,2)+1 - iag(i2,2)=iag(i2,2)+1 - iag(i1,iag(i1,2)+2)=i2 - iag(i2,iag(i2,2)+2)=i1 - nubon1(i1,iag(i1,2))=i0 - nubon1(i2,iag(i2,2))=i0 - if (iag(i1,2).gt.nsbmax) nsbmax=iag(i1,2) - if (iag(i2,2).gt.nsbmax) nsbmax=iag(i2,2) - end if - nubon2(i1,ia(i1,2))=i0 - nubon2(i2,ia(i2,2))=i0 - - 10 continue - -********************************************************************** -* * -* Sort molecules * -* * -********************************************************************** - imolde = 1 - if (imolde.eq.1) return !fixed molecular definitions - - FOUND=.FALSE. - DO 31 K1=1,NA - IF (IA(K1,3+mbond).EQ.0) FOUND=.TRUE. - 31 IF (IA(K1,3+mbond).GT.NMOLO) NMOLO=IA(K1,3+mbond) - IF (.NOT.FOUND) GOTO 32 -************************************************************************ -* * -* Molecule numbers are assigned. No restrictions are made for the * -* sequence of the numbers in the connection table. * -* * -************************************************************************ - N3=1 - 34 N2=N3 - NMOLO=NMOLO+1 - if (nmolo.gt.nmolmax) then - write (*,*)nmolmax - write (*,*)'Too many molecules in system; increase nmolmax' - write (*,*)'nmolmax = ',nmolmax - write (*,*)'nmolo = ',nmolo - write (*,*)'n2 = ',n2 - stop 'Too many molecules in system' - end if - IA(N2,3+mbond)=NMOLO - 37 FOUND=.FALSE. - DO 36 N1=N2+1,NA - IF (IA(N1,3+mbond).NE.0) GOTO 36 - DO 35 L=1,mbond - IF (IA(N1,l+2).EQ.0) GOTO 36 - IF (IA(IA(N1,l+2),3+mbond).EQ.NMOLO) THEN - FOUND=.TRUE. - IA(N1,3+mbond)=NMOLO - GOTO 36 - ENDIF - 35 CONTINUE - 36 CONTINUE - IF (FOUND) GOTO 37 - DO 33 N3=N2+1,NA - 33 IF (IA(N3,3+mbond).EQ.0) GOTO 34 -************************************************************************ -* * -* The assigned or input molecule numbers are checked for their * -* consistency. * -* * -************************************************************************ - 32 FOUND=.FALSE. - DO 42 N1=1,NA - DO 41 L=1,mbond - IF (IA(N1,L+2).EQ.0) GOTO 42 - IF (IA(IA(N1,L+2),3+mbond).NE.IA(N1,3+mbond)) THEN - FOUND=.TRUE. - ENDIF - 41 CONTINUE - 42 CONTINUE - IF (FOUND) THEN - write (7,1000)NA,qmol - do i1=1,NA - write (7,1100)i1,ia(i1,1),(ia(i1,2+i2),i2=1,nsbmax), - $ia(i1,3+mbond) - end do - write (7,*)tm11,tm22,tm33,angle(1),angle(2),angle(3) - STOP' Mol.nrs. not consistent; maybe wrong cell parameters' - end if -********************************************************************** -* * -* Sort molecules again * -* This sort is on iag, enforces bond order cutoff * -* * -********************************************************************** - FOUND=.FALSE. - DO 61 K1=1,NA - IF (IAG(K1,3+mbond).EQ.0) FOUND=.TRUE. - 61 IF (IAG(K1,3+mbond).GT.NMOLO5) NMOLO5=IAG(K1,3+mbond) - IF (.NOT.FOUND) GOTO 62 -************************************************************************ -* * -* Molecule numbers are assigned. No restrictions are made for the * -* sequence of the numbers in the connection table. * -* * -************************************************************************ - N3=1 - 64 N2=N3 - NMOLO5=NMOLO5+1 - if (nmolo5.gt.nmolmax) stop 'Too many molecules in system' - IAG(N2,3+mbond)=NMOLO5 - 67 FOUND=.FALSE. - DO 66 N1=N2+1,NA - IF (IAG(N1,3+mbond).NE.0) GOTO 66 - DO 65 L=1,mbond - IF (IAG(N1,l+2).EQ.0) GOTO 66 - IF (IAG(IAG(N1,l+2),3+mbond).EQ.NMOLO5) THEN - FOUND=.TRUE. - IAG(N1,3+mbond)=NMOLO5 - GOTO 66 - ENDIF - 65 CONTINUE - 66 CONTINUE - IF (FOUND) GOTO 67 - DO 63 N3=N2+1,NA - 63 IF (IAG(N3,3+mbond).EQ.0) GOTO 64 -************************************************************************ -* * -* The assigned or input molecule numbers are checked for their * -* consistency. * -* * -************************************************************************ - 62 FOUND=.FALSE. - DO 72 N1=1,NA - DO 71 L=1,mbond - IF (IAG(N1,L+2).EQ.0) GOTO 72 - IF (IAG(IAG(N1,L+2),3+mbond).NE.IAG(N1,3+mbond)) THEN - FOUND=.TRUE. - ENDIF - 71 CONTINUE - 72 CONTINUE - IF (FOUND) THEN - write (7,1000)NA,qmol - do i1=1,NA - write (7,1100)i1,iag(i1,1),(iag(i1,2+i2),i2=1,nsbmax), - $iag(i1,3+mbond) - end do - write (7,*)tm11,tm22,tm33,angle(1),angle(2),angle(3) - STOP' Mol.nrs. not consistent; maybe wrong cell parameters' - ENDIF - -********************************************************************** -* * -* Format part * -* * -********************************************************************** - 1000 format (i3,2x,a60) - 1100 format (8i3) - end -********************************************************************** -********************************************************************** - - subroutine srtang - -********************************************************************** -#include "cbka.blk" -#include "cbkbo.blk" -#include "cbknubon2.blk" -#include "cbkff.blk" -#include "cbkia.blk" -#include "cbkrbo.blk" -#include "cbkvalence.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "small.blk" - - dimension a(3),b(3),j(3) - dimension ityva(100) - -********************************************************************** -* * -* Find valency angles in molecule * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In srtang' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - - nval=0 - if (nvaty.eq.0) return - do iindexatom=1,na - inumbonds=ia(iindexatom,2) - do jindexbond=1,inumbonds-1 - jindexbondlist = nubon2(iindexatom,jindexbond) - if (bo(jindexbondlist).lt.cutof2) goto 51 - k4=ib(jindexbondlist,2) - k5=ib(jindexbondlist,3) - do kindexbond=jindexbond+1,inumbonds - kindexbondlist = nubon2(iindexatom,kindexbond) - iju=0 - if (bo(kindexbondlist).lt.cutof2) goto 50 - if (bo(jindexbondlist)*bo(kindexbondlist).lt.0.001) goto 50 - k7=ib(kindexbondlist,2) - k8=ib(kindexbondlist,3) - -* Exclude angles that have no local atoms. -* Angles with non-local center atom are not needed for angle -* energies, but are needed to construct torsions. - if ( k4 .le. na_local .or. - $ k5 .le. na_local .or. - $ k7 .le. na_local .or. - $ k8 .le. na_local) then - - if (k4.eq.k7.and.k5.eq.k8.and.k4.ne.k8.and.k5.ne.k7) then - nval=nval+1 - iv(nval,2)=k5 - iv(nval,3)=k4 - iv(nval,4)=k8 - iv(nval,5)=jindexbondlist - iv(nval,6)=kindexbondlist - nval=nval+1 - iv(nval,2)=k4 - iv(nval,3)=k5 - iv(nval,4)=k7 - iv(nval,5)=jindexbondlist - iv(nval,6)=kindexbondlist - iju=2 - write(6,*) 'Aaaah!' - end if - if (iju.eq.2) goto 50 - - if (k4.eq.k8.and.k5.eq.k7.and.k4.ne.k7.and.k5.ne.k8) then - nval=nval+1 - iv(nval,2)=k5 - iv(nval,3)=k4 - iv(nval,4)=k7 - iv(nval,5)=jindexbondlist - iv(nval,6)=kindexbondlist - nval=nval+1 - iv(nval,2)=k4 - iv(nval,3)=k5 - iv(nval,4)=k8 - iv(nval,5)=jindexbondlist - iv(nval,6)=kindexbondlist - iju=2 - write(6,*) 'Aaaah!' - end if - if (iju.eq.2) goto 50 - - if (k4.eq.k7) then - nval=nval+1 - iv(nval,2)=k5 - iv(nval,3)=k4 - iv(nval,4)=k8 - iv(nval,5)=jindexbondlist - iv(nval,6)=kindexbondlist - iju=1 - end if - if (iju.eq.1) goto 50 - - if (k4.eq.k8) then - nval=nval+1 - iv(nval,2)=k5 - iv(nval,3)=k4 - iv(nval,4)=k7 - iv(nval,5)=jindexbondlist - iv(nval,6)=kindexbondlist - iju=1 - end if - if (iju.eq.1) goto 50 - - if (k5.eq.k7) then - nval=nval+1 - iv(nval,2)=k4 - iv(nval,3)=k5 - iv(nval,4)=k8 - iv(nval,5)=jindexbondlist - iv(nval,6)=kindexbondlist - iju=1 - end if - if (iju.eq.1) goto 50 - - if (k5.eq.k8) then - nval=nval+1 - iv(nval,2)=k4 - iv(nval,3)=k5 - iv(nval,4)=k7 - iv(nval,5)=jindexbondlist - iv(nval,6)=kindexbondlist - iju=1 - end if - if (iju.eq.1) goto 50 - - write (6,*)'nval = ',nval, - $ ' after',iindexatom, ' of ',na,' atoms completed.' - stop 'Adjacent bonds did not make an angle' - - endif - - 50 continue - - if (nval.gt.nvamax) then - write (6,*)'nval = ',nval,' reax_defs.h::NVAMAXDEF = ', - $ NVAMAXDEF, - $ ' after',iindexatom, ' of ',na,' atoms completed.' - stop 'Too many valency angles. Increase NVAMAXDEF' - endif - - if (iju.gt.0) then -********************************************************************** -* * -* Determine force field types of angles * -* * -********************************************************************** - ityva(1)=0 - ih1=ia(iv(nval,2),1) - ih2=ia(iv(nval,3),1) - ih3=ia(iv(nval,4),1) - if (ih3.lt.ih1) then - ih3=ia(iv(nval,2),1) - ih2=ia(iv(nval,3),1) - ih1=ia(iv(nval,4),1) - end if - - nfound=0 - do i3=1,nvaty - if (ih1.eq.nvs(i3,1).and.ih2.eq.nvs(i3,2).and. - $ih3.eq.nvs(i3,3)) then - nfound=nfound+1 - ityva(nfound)=i3 - end if - end do - - if (ityva(1).eq.0.or.abs(vka(ityva(1))).lt.0.001) then !Valence angle does not exist in force field;ignore - nval=nval-1 - ihul=0 - else - iv(nval,1)=ityva(1) - ihul=1 - - do i3=1,nfound-1 !Found multiple angles of the same type - nval=nval+1 - iv(nval,1)=ityva(i3+1) - do i4=2,6 - iv(nval,i4)=iv(nval-1,i4) - end do - - end do - - end if - - if (iju.eq.2) then - ityva(1)=0 - ih1=ia(iv(nval-ihul,2),1) - ih2=ia(iv(nval-ihul,3),1) - ih3=ia(iv(nval-ihul,4),1) - if (ih3.lt.ih1) then - ih3=ia(iv(nval-ihul,2),1) - ih2=ia(iv(nval-ihul,3),1) - ih1=ia(iv(nval-ihul,4),1) - end if - - nfound=0 - do i3=1,nvaty - if (ih1.eq.nvs(i3,1).and.ih2.eq.nvs(i3,2).and. - $ih3.eq.nvs(i3,3)) then - nfound=nfound+1 - ityva(nfound)=i3 - end if - end do - - if (ityva(1).eq.0.or.abs(vka(ityva(1))).lt.0.001) then !Valence angle does not exist in force field;ignore - if (ihul.eq.1) then - do i3=1,6 - iv(nval-1,i3)=iv(nval,i3) - end do - end if - nval=nval-1 - else - iv(nval-ihul,1)=ityva(1) - - do i3=1,nfound-1 !Found multiple angles of the same type - nval=nval+1 - iv(nval,1)=ityva(i3+1) - do i4=2,6 - iv(nval,i4)=iv(nval-1,i4) - end do - - end do - - end if - - end if - - end if - - end do - 51 continue - end do - end do - - nbonop=0 - - return - end -********************************************************************** -********************************************************************** - - subroutine srttor - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkbo.blk" -#include "cbkrbo.blk" -#include "cbkia.blk" -#include "cbktorsion.blk" -#include "cbkvalence.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "small.blk" -#include "cbknubon2.blk" -********************************************************************** -* * -* Find torsion angles in molecule * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$ open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In srttor' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - ntor=0 - if (ntoty.eq.0) return - do 61 i1=1,nbon - k2=ib(i1,2) - k3=ib(i1,3) -c Only compute interaction if both atoms local -c are local or else flip a coin - if (k2 .gt. na_local) go to 61 - if (k3 .gt. na_local) then - if (itag(k2) .lt. itag(k3)) go to 61 - if (itag(k2) .eq. itag(k3)) then - if(c(k2,3) .gt. c(k3,3)) go to 61 - if(c(k2,3) .eq. c(k3,3) .and. - $ c(k2,2) .gt. c(k3,2)) go to 61 - if(c(k2,3) .eq. c(k3,3) .and. - $ c(k2,2) .eq. c(k3,2) .and. - $ c(k2,1) .gt. c(k3,1)) go to 61 - endif - endif - - iob1=ia(k2,2) - iob2=ia(k3,2) - do 60 i2=1,iob1 !Atoms connected to k2 - k4=ia(k2,2+i2) - ibo2=nubon2(k2,i2) - do 60 i3=1,iob2 !Atoms connected to k3 - k5=ia(k3,2+i3) - ibo3=nubon2(k3,i3) - bopr=bo(i1)*bo(ibo2)*bo(ibo3) - if (bopr.gt.cutof2.and.k2.ne.k5.and.k3.ne.k4.and.k4.ne.k5) then - - ntor=ntor+1 - it(ntor,2)=k4 - it(ntor,3)=k2 - it(ntor,4)=k3 - it(ntor,5)=k5 - it(ntor,6)=ibo2 - it(ntor,7)=i1 - it(ntor,8)=ibo3 - -********************************************************************** -* * -* Determine force field types of torsion angles * -* * -********************************************************************** - ity=0 - ih1=ia(it(ntor,2),1) - ih2=ia(it(ntor,3),1) - ih3=ia(it(ntor,4),1) - ih4=ia(it(ntor,5),1) - - if (ih2.gt.ih3) then - ih1=ia(it(ntor,5),1) - ih2=ia(it(ntor,4),1) - ih3=ia(it(ntor,3),1) - ih4=ia(it(ntor,2),1) - end if - - if (ih2.eq.ih3.and.ih4.lt.ih1) then - ih1=ia(it(ntor,5),1) - ih2=ia(it(ntor,4),1) - ih3=ia(it(ntor,3),1) - ih4=ia(it(ntor,2),1) - end if - - do i4=1,ntoty - if (ih1.eq.nts(i4,1).and.ih2.eq.nts(i4,2).and.ih3.eq.nts(i4,3) - $.and.ih4.eq.nts(i4,4)) ity=i4 - end do - - if (ity.eq.0) then - do i4=1,ntoty - if (nts(i4,1).eq.0.and.ih2.eq.nts(i4,2).and.ih3.eq.nts(i4,3) - $.and.nts(i4,4).eq.0) ity=i4 - end do - end if - - if (ity.eq.0) then - ntor=ntor-1 !Torsion angle does not exist in force field: ignore - else - it(ntor,1)=ity - end if - - end if - - 60 continue - 61 continue - - if (ntor.gt.ntomax) stop 'Too many torsion angles' -* do i1=1,ntor -* write (41,'(20i4)')i1,it(i1,1),it(i1,2),it(i1,3), -* $it(i1,4),it(i1,5),it(i1,6),it(i1,7),it(i1,8) -* end do - - return - end -********************************************************************** -********************************************************************** - - subroutine srtoop - -********************************************************************** -#include "cbka.blk" -#include "cbkbo.blk" -#include "cbkrbo.blk" -#include "cbkvalence.blk" -#include "control.blk" -#include "small.blk" -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In srtoop' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if -********************************************************************** -* * -* Find out of plane angles in molecule * -* * -********************************************************************** - noop=0 - do i1=1,nval - k2=iv(i1,2) - k3=iv(i1,3) - k4=iv(i1,4) - k5=iv(i1,5) - k6=iv(i1,6) - do i2=1,nbon - k7=ib(i2,2) - k8=ib(i2,3) - if (bo(i2).gt.cutof2) then - if (k7.eq.k3.and.k8.ne.k4.and.k8.ne.k2) then - noop=noop+1 - ioop(noop,2)=k8 - ioop(noop,3)=k3 - ioop(noop,4)=k2 - ioop(noop,5)=k4 - ioop(noop,6)=i2 - ioop(noop,7)=iv(i1,5) - ioop(noop,8)=iv(i1,6) - ioop(noop,9)=i1 - end if - if (k8.eq.k3.and.k7.ne.k4.and.k7.ne.k2) then - noop=noop+1 - ioop(noop,2)=k7 - ioop(noop,3)=k3 - ioop(noop,4)=k2 - ioop(noop,5)=k4 - ioop(noop,6)=i2 - ioop(noop,7)=iv(i1,5) - ioop(noop,8)=iv(i1,6) - ioop(noop,9)=i1 - end if - end if - end do - end do - - do i1=1,noop - call caltor(ioop(i1,2),ioop(i1,3),ioop(i1,4),ioop(i1,5),hoop) - end do - -********************************************************************** - return - end -********************************************************************** - -********************************************************************** - - subroutine srthb - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkbo.blk" -#include "cbkconst.blk" -#include "cbkia.blk" -#include "cbkrbo.blk" -#include "cbksrthb.blk" -#include "control.blk" -#include "small.blk" -#include "cbkpairs.blk" -#include "cbknvlown.blk" -#include "cbknubon2.blk" -********************************************************************** -* * -* Find hydrogen bonds in molecule * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$ open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In srthb' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - nhb=0 -********************************************************************** -* * -* Locate donor/acceptor bonds * -* * -********************************************************************** -c Outer loop must be Verlet list, because ia() does not store Verlet entries, -c but it does store bond entries in nubon2() -c -c The problem with using the nvlown ownership criterion -c is that it would require that we unprune every bond that is within -c certain distance, as well as its first and second neighbor bonds. -c -c For the ownership criterion based on H atom location no unpruning is required. -c Apparently lprune=4 is sufficient here, implying that we need to capture first and -c second neighbor bonds of the O-H bond, and of course we need to include all hydrogen -c bond partners within hbcut. -c - - do 20 ivl=1,nvpair !Use Verlet-list to find donor-acceptor pairs - - j1=nvl1(ivl) - j2=nvl2(ivl) - ity1=ia(j1,1) - ity2=ia(j2,1) - ihhb1=nphb(ia(j1,1)) - ihhb2=nphb(ia(j2,1)) - - if (ihhb1.gt.ihhb2) then !Make j1 donor(H) atom and j2 acceptor(O) atom - j2=nvl1(ivl) - j1=nvl2(ivl) - ity1=ia(j1,1) - ity2=ia(j2,1) - ihhb1=nphb(ia(j1,1)) - ihhb2=nphb(ia(j2,1)) - end if - -* Only need to compute bonds where j1 is local - if (j1 .le. na_local) then - - if (ihhb1.eq.1.and.ihhb2.eq.2) then - call dista2(j1,j2,dishb,dxm,dym,dzm) - if (dishb.lt.hbcut) then - do 10 i23=1,ia(j1,2) !Search for acceptor atoms bound to donor atom - j3=ia(j1,2+i23) - ity3=ia(j3,1) - nbohb=nubon2(j1,i23) - if (nphb(ity3).eq.2.and.j3.ne.j2.and.bo(nbohb).gt.0.01) then -********************************************************************** -* * -* Accept hydrogen bond and find hydrogen bond type * -* * -********************************************************************** - nhb=nhb+1 - - if (nhb.gt.nhbmax) then - write (*,*)nhb,nhbmax - write (*,*)'Maximum number of hydrogen bonds exceeded' - stop 'Maximum number of hydrogen bonds exceeded' - end if - - ihb(nhb,1)=0 - - do i3=1,nhbty - if (ity3.eq.nhbs(i3,1).and.ity1.eq.nhbs(i3,2).and.ity2.eq. - $nhbs(i3,3)) ihb(nhb,1)=i3 - end do - - if (ihb(nhb,1).eq.0) then !Hydrogen bond not in force field - nhb=nhb-1 -* write (*,*)'Warning: added hydrogen bond ',ity3,ity1,ity2 -* nhbty=nhbty+1 -* nhbs(nhbty,1)=ity3 -* nhbs(nhbty,2)=ity1 -* nhbs(nhbty,3)=ity2 -* rhb(nhbty)=2.70 -* dehb(nhbty)=zero -* vhb1(nhbty)=5.0 -* vhb2(nhbty)=20.0 -* ihb(nhb,1)=nhbty - end if - - ihb(nhb,2)=j3 - ihb(nhb,3)=j1 - ihb(nhb,4)=j2 - ihb(nhb,5)=nbohb - ihb(nhb,6)=k1 - ihb(nhb,7)=k2 - ihb(nhb,8)=k3 -* write (64,*)nhb,ihb(nhb,1),j3,j1,j2,nbohb,k1,k2,k3,bo(nbohb), -* $dishb - - end if - - 10 continue - - end if - end if - end if - 20 end do - -* stop 'end in srthb' - return - end -********************************************************************** diff --git a/lib/reax/reax_defs.h b/lib/reax/reax_defs.h deleted file mode 100644 index e28533fa9b..0000000000 --- a/lib/reax/reax_defs.h +++ /dev/null @@ -1,70 +0,0 @@ -#define PORTABLECOMMENTFLAG -#ifndef PORTABLECOMMENTFLAG -// This is just a way to have portable comments -// for both C++ and FORTRAN preprocessing. - /* ///:EOH~ */ - /* */ - /* This file contains array dimension parameters for all the main */ - /* ReaxFF data structures, some of which need to be directly accessed */ - /* by Grasp C++ functions. If they are set too small, the calculation */ - /* will run out of allocated memory. If they are set too big, the machine */ - /* will not be able to allocate enough memory. */ - /* */ - - /* NNEIGHMAXDEF = Max number of neighbors / NATDEF */ - /* NATDEF = Max number of atoms */ - /* NATTOTDEF = Max number of global atoms */ - /* NSORTDEF = Max number of atom types */ - /* MBONDDEF = Max number of bonds connected to one atom */ - /* NAVIBDEF = for 2nd derivatives */ - /* NBOTYMDEF = Max number of bond types */ - /* NVATYMDEF = Max number of valency angle types */ - /* NTOTYMDEF = Max number of torsion angle types */ - /* NHBTYMDEF = Max number of hydrogen bond types */ - /* NODMTYMDEF = Max number of off-diagonal Morse types */ - /* NBOALLMAXDEF = Max number of all bonds */ - /* NBOMAXDEF = Max number of bonds */ - /* NHBMAXDEF = Max number of hydrogen bonds */ - /* NVAMAXDEF = Max number of valency angles */ - /* NOPMAXDEF = Max number of out of plane angles */ - /* NTOMAXDEF = Max number of torsion angles */ - /* NPAMAXDEF = Max number of general parameters in force field */ - /* NMOLMAXDEF = Max number of molecules in system */ - /* NMOLSETDEF = Max number of molecules in training set */ - /* MRESTRADEF = Max number of restraints */ - /* MTREGDEF = Max number of temperature regimes */ - /* MTZONEDEF = Max number of temperature zones */ - /* MVREGDEF = Max number of volume regimes */ - /* MVZONEDEF = Max number of volume zones */ - /* MEREGDEF = Max number of electric field regimes */ - /* MEZONEDEF = Max number of electric field zones */ -#endif - -#define NNEIGHMAXDEF 120 -#define NATDEF 40000 -#define NATTOTDEF 39744 -#define NSORTDEF 20 -#define MBONDDEF 20 -#define NAVIBDEF 50 -#define NBOTYMDEF 200 -#define NVATYMDEF 200 -#define NTOTYMDEF 200 -#define NHBTYMDEF 200 -#define NODMTYMDEF 20 -#define NBOALLMAXDEF 180000 -#define NBOMAXDEF 90000 -#define NHBMAXDEF 400000 -#define NVAMAXDEF 300000 -#define NOPMAXDEF 00010 -#define NTOMAXDEF 65000 -#define NPAMAXDEF 50 -#define NMOLMAXDEF 2000 -#define NMOLSETDEF 1500 -#define MRESTRADEF 100 -#define MTREGDEF 100 -#define MTZONEDEF 5 -#define MVREGDEF 100 -#define MVZONEDEF 6 -#define MEREGDEF 100 -#define MEZONEDEF 3 - diff --git a/lib/reax/reax_inout.F b/lib/reax/reax_inout.F deleted file mode 100644 index 944400a968..0000000000 --- a/lib/reax/reax_inout.F +++ /dev/null @@ -1,3870 +0,0 @@ -********************************************************************** -* * -* REAXFF Reactive force field program * -* * -* Developed and written by Adri van Duin, duin@wag.caltech.edu * -* * -* Copyright (c) 2001-2010 California Institute of Technology * -* * -* This is an open-source program. Feel free to modify its * -* contents. Please keep me informed of any useful modification * -* or addition that you made. Please do not distribute this * -* program to others; if people are interested in obtaining * -* a copy of this program let them contact me first. * -* * -********************************************************************** -********************************************************************** - - subroutine ffinpt - -********************************************************************** -#include "cbka.blk" -#include "cbkboncor.blk" -#include "cbkconst.blk" -#include "cbkcovbon.blk" -#include "cbkff.blk" -#include "cbkfftorang.blk" -#include "cbknonbon.blk" -#include "cbksrthb.blk" -#include "cbktorsion.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "opt.blk" -#include "valang.blk" -#include "cbksrtbon1.blk" -#include "cbkchb.blk" - dimension rcore2(nsort),ecore2(nsort),acore2(nsort) -********************************************************************** -* * -* Read in force field * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In ffinpt' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - open (4,file='ffield.reax',status='old') - rewind (4) - iline=0 - read (4,'(a40)',end=990,err=990)qffield - iline=iline+1 -********************************************************************** -* * -* Read in general force field parameters * -* * -********************************************************************** - read (4,1100,end=990,err=990)npar - iline=iline+1 - do i1=1,npar - read (4,1300,end=990,err=990)vpar(i1) - iline=iline+1 - end do - cutoff=0.01*vpar(30) - swa=vpar(12) - if (abs(swa).gt.0.01) write (*,*) - $'Warning: non-zero value for lower Taper-radius cutoff' - swb=vpar(13) - if (swb.lt.zero) stop - $'Negative value for upper Taper-radius cutoff' - if (swb.lt.5.0) write (*,*) - $'Warning: very low value for upper Taper-radius cutoff:',swb -********************************************************************** -* * -* Read in atom type data * -* * -********************************************************************** - read (4,1100,end=990,err=990) nso - iline=iline+1 - read (4,*,end=990,err=990) - iline=iline+1 - read (4,*,end=990,err=990) - iline=iline+1 - read (4,*,end=990,err=990) - iline=iline+1 - if (nso.gt.nsort) stop 'Maximum number of atom types exceeded' - do i1=1,nso - read (4,1200,end=990,err=990)qas(i1),rat(i1),aval(i1),amas(i1), - $rvdw(i1),eps(i1),gam(i1),rapt(i1),stlp(i1) - iline=iline+1 - read (4,1250,end=990,err=990)alf(i1),vop(i1),valf(i1), - $valp1(i1),valp2(i1),chi(i1),eta(i1),vnphb - iline=iline+1 - read (4,1250,end=990,err=990)vnq(i1),vlp1(i1),vincr(i1), - $bo131(i1),bo132(i1),bo133(i1),sigqeq(i1),default - iline=iline+1 - read (4,1250,end=990,err=990)vovun(i1),vval1(i1),vrom, - $vval3(i1),vval4(i1),rcore2(i1),ecore2(i1),acore2(i1) - iline=iline+1 - idef(i1)=int(default) - nphb(i1)=int(vnphb) - end do -********************************************************************** -* * -* Calculate van der Waals and Coulomb pair-parameters * -* * -********************************************************************** - do i1=1,nso - do i2=1,nso - rcore(i1,i2)=sqrt(rcore2(i1)*rcore2(i2)) - ecore(i1,i2)=sqrt(ecore2(i1)*ecore2(i2)) - acore(i1,i2)=sqrt(acore2(i1)*acore2(i2)) - p1co(i1,i2)=sqrt(4.0*rvdw(i1)*rvdw(i2)) - p2co(i1,i2)=sqrt(eps(i1)*eps(i2)) - p3co(i1,i2)=sqrt(alf(i1)*alf(i2)) - gamwh=sqrt(vop(i1)*vop(i2)) - gamwco(i1,i2)=1.0/gamwh**vpar(29) - gamch=sqrt(gam(i1)*gam(i2)) - gamcco(i1,i2)=1.0/gamch**3 - rob1(i1,i2)=0.50*(rat(i1)+rat(i2)) - rob2(i1,i2)=0.50*(rapt(i1)+rapt(i2)) - rob3(i1,i2)=0.50*(vnq(i1)+vnq(i2)) - end do - end do -********************************************************************** -* * -* Read in bond type data * -* * -********************************************************************** - read (4,1100,end=990,err=990)nboty - iline=iline+1 - read (4,*,end=990,err=990) - iline=iline+1 - if (2*nboty.gt.nbotym) stop 'Maximum nr. of bond types exceeded' - ih=0 - do i1=1,nboty - ih=ih+1 - read (4,1400,end=990,err=990)nbs(ih,1),nbs(ih,2),de1(ih), - $de2(ih),de3(ih),psi(ih),pdo(ih),v13cor(ih),popi(ih),vover(ih) - iline=iline+1 - read (4,1450,end=990,err=990)psp(ih),pdp(ih),ptp(ih), - $bom(ih),bop1(ih),bop2(ih),ovc(ih),vuncor(ih) - iline=iline+1 - if (nbs(ih,1).ne.nbs(ih,2)) then - ih=ih+1 - nbs(ih,1)=nbs(ih-1,2) - nbs(ih,2)=nbs(ih-1,1) - de1(ih)=de1(ih-1) - de2(ih)=de2(ih-1) - de3(ih)=de3(ih-1) - psi(ih)=psi(ih-1) - pdo(ih)=pdo(ih-1) - v13cor(ih)=v13cor(ih-1) - vover(ih)=vover(ih-1) - psp(ih)=psp(ih-1) - pdp(ih)=pdp(ih-1) - ptp(ih)=ptp(ih-1) - bop1(ih)=bop1(ih-1) - bop2(ih)=bop2(ih-1) -* bop3(ih)=bop3(ih-1) -* bop4(ih)=bop4(ih-1) - bom(ih)=bom(ih-1) - popi(ih)=popi(ih-1) - ovc(ih)=ovc(ih-1) - end if - end do - nboty2=ih -********************************************************************** -* * -* Read in off-diagonal parameters * -* * -********************************************************************** - read (4,1100,end=990,err=990)nodmty - iline=iline+1 - if (nodmty.gt.nodmtym) - $stop 'Maximum nr. of off-diagonal Morse types exceeded' - ih=0 - do i1=1,nodmty - ih=ih+1 - read (4,1400,end=990,err=990)nodm1,nodm2,deodmh,rodmh,godmh, - $rsig,rpi,rpi2 - iline=iline+1 - if (rsig.gt.zero) rob1(nodm1,nodm2)=rsig - if (rsig.gt.zero) rob1(nodm2,nodm1)=rsig - if (rpi.gt.zero) rob2(nodm1,nodm2)=rpi - if (rpi.gt.zero) rob2(nodm2,nodm1)=rpi - if (rpi2.gt.zero) rob3(nodm1,nodm2)=rpi2 - if (rpi2.gt.zero) rob3(nodm2,nodm1)=rpi2 - if (rodmh.gt.zero) p1co(nodm1,nodm2)=2.0*rodmh - if (rodmh.gt.zero) p1co(nodm2,nodm1)=2.0*rodmh - if (deodmh.gt.zero) p2co(nodm1,nodm2)=deodmh - if (deodmh.gt.zero) p2co(nodm2,nodm1)=deodmh - if (godmh.gt.zero) p3co(nodm1,nodm2)=godmh - if (godmh.gt.zero) p3co(nodm2,nodm1)=godmh - end do -********************************************************************** -* * -* Read in valency angle and conjugation type data * -* * -********************************************************************** - read (4,1100,end=990,err=990)nvaty - iline=iline+1 - if (nvaty.gt.nvatym) - $stop 'Maximum nr. of valency angle types exceeded' - do i1=1,nvaty - read (4,1500,end=990,err=990)nvs(i1,1),nvs(i1,2), - $nvs(i1,3),th0(i1),vka(i1),vka3(i1),vka8(i1),vkac(i1),vkap(i1), - $vval2(i1) - iline=iline+1 - end do -********************************************************************** -* * -* Read in torsion angle type data * -* * -********************************************************************** - read (4,1100,end=990,err=990)ntoty - iline=iline+1 - if (ntoty.gt.ntotym) - $stop 'Maximum nr. of torsion angle types exceeded' - do i1=1,ntoty - read (4,1600,end=990,err=990)nts(i1,1),nts(i1,2),nts(i1,3), - $nts(i1,4),v1(i1), - $v2(i1),v3(i1),v4(i1),vconj(i1),v2bo(i1),v3bo(i1) - iline=iline+1 - end do -********************************************************************** -* * -* Read in hydrogen bond type data * -* * -********************************************************************** - read (4,1100,end=990,err=990)nhbty - iline=iline+1 - if (nhbty.gt.nhbtym) - $stop 'Maximum nr. of hydrogen bond types exceeded' - do i1=1,nhbty - read (4,1500,end=990,err=990)nhbs(i1,1),nhbs(i1,2), - $nhbs(i1,3),rhb(i1),dehb(i1),vhb1(i1),vhb2(i1) - iline=iline+1 - end do -********************************************************************** -* * -* Calculate vdWaals interaction parameters * -* * -********************************************************************** - do i1=1,nso - do i2=1,nso - rr=(rvdw(i1)+rvdw(i2)) - rr2=rr*rr - eps2=sqrt(eps(i1)*eps(i2)) - rr6=rr2*rr2*rr2 - pvdw1(i1,i2)=eps2*rr6*rr6 - pvdw1(i2,i1)=eps2*rr6*rr6 - pvdw2(i1,i2)=2.0*eps2*rr6 - pvdw2(i2,i1)=2.0*eps2*rr6 - end do - end do -********************************************************************** -* * -* Error part * -* * -********************************************************************** - goto 999 - 990 write (*,*)'Error or end-of-file reading unit 4 on line:',iline - stop - 999 continue - close(4) -********************************************************************** -* * -* Format part * -* * -********************************************************************** - 1100 format (i3,2x,a2,3x,3d22.15) - 1200 format (1x,a2,10f9.4) - 1250 format (3x,10f9.4) - 1300 format (f10.4) - 1400 format (2i3,8f9.4) - 1450 format (6x,8f9.4) - 1500 format (3i3,7f9.4) - 1600 format (4i3,7f9.4) - return - end -********************************************************************** -*********************************************************************** - - subroutine mdsav(node) - -*********************************************************************** -#include "cbka.blk" -#include "cbkabo.blk" -#include "cbkatomcoord.blk" -#include "cbkbo.blk" -#include "cbkc.blk" -#include "cbkch.blk" -#include "cbkconst.blk" -#include "cbkdistan.blk" -#include "cbkenergies.blk" -#include "cbkia.blk" -#include "cbkinit.blk" -#include "cbklonpar.blk" -#include "cbknubon2.blk" -#include "cbkqa.blk" -#include "cbktregime.blk" -#include "cbksrtbon1.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "opt.blk" -#include "small.blk" - - dimension idum(mbond+3),bodum(mbond+3),qat2(2) - character*25 qfileh - character*33 qfile2 - character*4 qext - character*6 qmdfi - character *7 var - character *3 qat2,pepname - character *1 qrtemp -************************************************************************ -* * -* Save coordinates, velocities and accelerations of MD-system * -* * -************************************************************************ -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In mdsav' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - -************************************************************************ -c -c This is just for test purposes -c -************************************************************************ -c$$$ write(6,*) '***************************' -c$$$ write(6,*) 'mdsav node number is ',node -c$$$ write(6,*) '***************************' - return - - - qfileh='Unknown' - qmdfi='moldyn' - pepname=' ' - ipeptide=0 - if (ni.eq.2) qmdfi='molsav' - - if (iopt.eq.0) then - - do i1=1,mbond+3 - idum(i1)=nzero - bodum(i1)=zero - end do -C if (napp.eq.1) -C $open (7,file='fort.7',status='unknown',access='append') - if (napp.ne.1) - $open (7,file='fort.7',status='unknown') - nsbmaxh=5*((nsbmax/5)+1) - write (7,100)na,qmol,mdstep,nsbmaxh - if (nbiolab.eq.1) write (67,101)na,qmol - do i1=1,na - bosum=0.0 - do i3=1,nsbmax - if (iag(i1,2+i3).gt.0) bosum=bosum+bo(nubon1(i1,i3)) - end do - if (nsbmax.lt.5) then - write (7,200)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)), - $(idum(i2),i2=1,5-iag(i1,2)), - $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)), - $(bodum(i2),i2=1,5-iag(i1,2)),abo(i1),vlp(i1),ch(i1) - if (nbiolab.eq.1) then !Delphi-connection table output - write (67,201)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)) - end if - else if (nsbmax.lt.10) then - write (7,210)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)), - $(idum(i2),i2=1,10-iag(i1,2)), - $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)), - $(bodum(i2),i2=1,10-iag(i1,2)),abo(i1),vlp(i1),ch(i1) - else if (nsbmax.lt.15) then - write (7,220)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)), - $(idum(i2),i2=1,15-iag(i1,2)), - $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)), - $(bodum(i2),i2=1,15-iag(i1,2)),abo(i1),vlp(i1),ch(i1) - else if (nsbmax.lt.20) then - write (7,230)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)), - $(idum(i2),i2=1,20-iag(i1,2)), - $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)), - $(bodum(i2),i2=1,20-iag(i1,2)),abo(i1),vlp(i1),ch(i1) - else if (nsbmax.lt.25) then - write (7,240)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)), - $(idum(i2),i2=1,25-iag(i1,2)), - $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)), - $(bodum(i2),i2=1,25-iag(i1,2)),abo(i1),vlp(i1),ch(i1) - else if (nsbmax.gt.25) then - write (7,250)i1,iag(i1,1),(iag(i1,2+i2),i2=1,iag(i1,2)), - $(idum(i2),i2=1,35-iag(i1,2)), - $iag(i1,3+mbond),(bo(nubon1(i1,i2)),i2=1,iag(i1,2)), - $(bodum(i2),i2=1,35-iag(i1,2)),abo(i1),vlp(i1),ch(i1) - end if - end do - boss=zero - vlps=0.0 -C if (napp.eq.1) -C $open (8,file='fort.8',status='unknown',access='append') - if (napp.ne.1) - $open (8,file='fort.8',status='unknown') - nsbmaxh=5*((nsbma2/5)+1) - write (8,100)na,qmol,mdstep,nsbmaxh - chsum=0.0 - do i1=1,na - bosum=0.0 - do i3=1,nsbma2 - if (ia(i1,2+i3).gt.0) bosum=bosum+bo(nubon2(i1,i3)) - end do - if (nsbma2.lt.5) then - write (8,200)i1,ia(i1,1),(ia(i1,2+i2),i2=1,ia(i1,2)), - $(idum(i2),i2=1,5-ia(i1,2)), - $ia(i1,3+mbond),(bo(nubon2(i1,i2)),i2=1,ia(i1,2)), - $(bodum(i2),i2=1,5-ia(i1,2)),abo(i1),vlp(i1),ch(i1) - else if (nsbma2.lt.10) then - write (8,210)i1,ia(i1,1),(ia(i1,2+i2),i2=1,ia(i1,2)), - $(idum(i2),i2=1,10-ia(i1,2)), - $ia(i1,3+mbond),(bo(nubon2(i1,i2)),i2=1,ia(i1,2)), - $(bodum(i2),i2=1,10-ia(i1,2)),abo(i1),vlp(i1),ch(i1) - else if (nsbma2.lt.15) then - write (8,220)i1,ia(i1,1),(ia(i1,2+i2),i2=1,ia(i1,2)), - $(idum(i2),i2=1,15-ia(i1,2)), - $ia(i1,3+mbond),(bo(nubon2(i1,i2)),i2=1,ia(i1,2)), - $(bodum(i2),i2=1,15-ia(i1,2)),abo(i1),vlp(i1),ch(i1) - else if (nsbma2.lt.20) then - write (8,230)i1,ia(i1,1),(ia(i1,2+i2),i2=1,ia(i1,2)), - $(idum(i2),i2=1,20-ia(i1,2)), - $ia(i1,3+mbond),(bo(nubon2(i1,i2)),i2=1,ia(i1,2)), - $(bodum(i2),i2=1,20-ia(i1,2)),abo(i1),vlp(i1),ch(i1) - else if (nsbma2.lt.25) then - write (8,240)i1,ia(i1,1),(ia(i1,2+i2),i2=1,ia(i1,2)), - $(idum(i2),i2=1,25-ia(i1,2)), - $ia(i1,3+mbond),(bo(nubon2(i1,i2)),i2=1,ia(i1,2)), - $(bodum(i2),i2=1,25-ia(i1,2)),abo(i1),vlp(i1),ch(i1) - end if - boss=boss+bosum/2.0 - vlps=vlps+vlp(i1) - chsum=chsum+ch(i1) - end do - write (7,*)2.0*boss,vlps,2.0*boss+2.0*vlps,chsum - close(8) - close(7) - - end if - - if (noutpt.eq.0) then - write (var,'(f7.4)')float(mdstep/nsav)/1d4 - if (ni.eq.0) open (unit=67,file=qmdfi//var(3:7), - $status='unknown') - write (67,300)qmol - do i1=1,na - write (67,400)i1,qa(i1),(c(i1,i2),i2=1,3) - end do - write (67,*) - close(67) - end if - - if (noutpt.eq.2) then -C open (88,file='moldyn.bgf',status='unknown',access='append') - call writebgf(88) - close (88) - end if - - if ((ni.eq.1.and.iopt.eq.0).or.(ni.eq.1.and.iopt.eq.1.and. - $iflga.eq.1)) then - qrtemp=qr - if (qr.eq.'I') qr='C' - if (qfileh.eq.' ') then - write (*,*)'Warning: no file name given; use Unknown' - qfileh='Unknown' - end if - qfile2=qfileh - if (imodfile.eq.0) then - istart=1 - qstrana1(1:25)=qfileh - call stranal(istart,iend,vout,iout,1) - qfile2=qfileh(istart:iend-1)//".geo" - end if - call writegeo(98) - - if (imodfile.eq.1.or.iopt.eq.0) then - open (88,file=qfile2,status='unknown') - call writegeo(88) - close (88) - end if - - qr=qrtemp - - if (iopt.eq.0) then - - do i1=1,na - write (56,410) i1,ch(i1) - write (55,410) i1,chgbgf(i1) - end do -********************************************************************** -* * -* Write .pdb output file * -* * -********************************************************************** - open (unit=47,file='output.pdb',status='unknown') - do i1=1,na - write (47,412)'ATOM ',i1,qa(i1),pepname,ipeptide,c(i1,1), - $c(i1,2),c(i1,3),1.0,2.2,qa(i1) - end do - write (47,*) 'TER' - write (47,*) 'END' - close (47) - - if (nsurp.eq.0) then - if (kx.gt.0.or.ky.gt.0.or.kz.gt.0) then - qrtemp=qr -********************************************************************** -* * -* Write crystal structure including periodic images * -* * -********************************************************************** -* mux=(1+kx+kx) -* muy=(1+ky+ky) -* muz=(1+kz+kz) -* qr='F' -* write (86,'(2x,a1,1x,a60)')qr,qmol -* qr=qrtemp -* write (86,'(3f10.4)')mux*axiss(1),muy*axiss(2),muz*axiss(3) -* write (86,'(3f10.4)')angle(1),angle(2),angle(3) -* do i1=1,na -* write (86,'(i4,1x,a2,3x,3d22.15)')i1,qa(i1),(c(i1,i2),i2=1,3) -* end do -* nhulp=na+1 -* do k1=-kx,kx -* do k2=-ky,ky -* do k3=-kz,kz -* if (k1.ne.0.or.k2.ne.0.or.k3.ne.0) then -* do i1=1,na -* cx=c(i1,1)+k1*tm11 -* cy=c(i1,2)+k1*tm21+k2*tm22 -* cz=c(i1,3)+k1*tm31+k2*tm32+k3*tm33 -* write (86,'(i4,1x,a2,3x,3d22.15)')nhulp,qa(i1),cx,cy,cz -* nhulp=nhulp+1 -* end do -* end if -* end do -* end do -* end do -* write (86,*) -********************************************************************** -* * -* Write crystal structure with extra unit cells * -* * -********************************************************************** - mux=1+iexx - muy=1+iexy - muz=1+iexz - qr='F' - write (85,'(2x,a1,1x,a60)')qr,qmol - qr=qrtemp - write (85,'(3f10.4)')mux*axiss(1),muy*axiss(2),muz*axiss(3) - write (85,'(3f10.4)')angle(1),angle(2),angle(3) - do i1=1,na - write (85,'(i4,1x,a2,3x,3d22.15)')i1,qa(i1),(c(i1,i2),i2=1,3) - end do - nhulp=na+1 - do k1=0,iexx - do k2=0,iexy - do k3=0,iexz - if (k1.ne.0.or.k2.ne.0.or.k3.ne.0) then - do i1=1,na - cx=c(i1,1)+k1*tm11 - cy=c(i1,2)+k1*tm21+k2*tm22 - cz=c(i1,3)+k1*tm31+k2*tm32+k3*tm33 - write (85,'(i4,1x,a2,3x,3d22.15)')nhulp,qa(i1),cx,cy,cz - nhulp=nhulp+1 - end do - end if - end do - end do - end do - write (85,*) - - end if - end if - end if - - end if - - if (ni.eq.0.or.ni.eq.2) then -********************************************************************** -* * -* Write ASCII trajectory file * -* * -********************************************************************** - if (ni.eq.0) open(unit=66,file=qmdfi//'.vel',status='unknown') - if (ni.eq.2) then - write (var,'(f7.4)')float(mdstep/nsav3)/1d4 - open (unit=66,file=qmdfi//var(3:7),status='unknown') - end if - write (66,500)axis(1),axis(2),axis(3) - write (66,550)angle(1),angle(2),angle(3) - write (66,600)na,((c(i,j),j=1,3),qlabel(i),i=1,na) - write (66,700)((vel(j,i),j=1,3),i=1,na) - write (66,800)((accel(j,i),j=1,3),i=1,na) - write (66,900)((aold(j,i),j=1,3),i=1,na) - write (66,1000)tempmd - write (66,1050) - close (66) - end if - if (ni.ne.2.and.iopt.eq.0) then - -C open (unit=68,file='xmolout',status='unknown',access='append') - write (68,1200)na - write (68,1300)qmol,mdstep+nit+nprevrun,estrc, - $axis(1),axis(2),axis(3),angle(1),angle(2),angle(3) - do i1=1,na - if (ixmolo.eq.0) write (68,1400)qa(i1),(c(i1,i2),i2=1,3) - if (ixmolo.eq.1) write (68,1400)qa(i1),(c(i1,i2),i2=1,3), - $(vel(i2,i1)/1e+10,i2=1,3),iag(i1,3+mbond) - if (ixmolo.eq.2) write (68,1401)qa(i1),(c(i1,i2),i2=1,3), - $iag(i1,3+mbond) - end do - close (68) - - if (itrout.ne.0) then -C open (unit=69,file='xmolout2',status='unknown',access='append') - write (69,1200)na - write (69,1300)qmol,mdstep+nit+nprevrun,estrc, - $axis(1),axis(2),axis(3),angle(1),angle(2),angle(3) - do i1=1,na - if (ixmolo.eq.0) write (69,1400)qa(i1),(cp(i1,i2),i2=1,3) - if (ixmolo.eq.1) write (69,1400)qa(i1),(cp(i1,i2),i2=1,3), - $(vel(i2,i1)/1e+10,i2=1,3),iag(i1,3+mbond) - if (ixmolo.eq.2) write (68,1401)qa(i1),(c(i1,i2),i2=1,3), - $iag(i1,3+mbond) - end do - close (69) - end if - - call molanal - end if -********************************************************************** -* * -* Generate BIOGRAF output-file * -* * -********************************************************************** - if ((ni.eq.1.and.iopt.eq.0).or.(ni.eq.1.and.iopt.eq.1.and. - $iflga.eq.1)) then - - if (qfileh.eq.' ') then - write (*,*)'Warning: no file name given; use Unknown' - qfileh='Unknown' - end if - qfile2=qfileh - if (imodfile.eq.0) then - istart=1 - qstrana1(1:25)=qfileh - call stranal(istart,iend,vout,iout,1) - qfile2=qfileh(istart:iend-1)//".bgf" - end if - call writebgf(90) - - if (imodfile.eq.1.or.iopt.eq.0) then - open (88,file=qfile2,status='unknown') - call writebgf(88) - close (88) - end if - - end if - - return -********************************************************************** -* * -* Format part * -* * -********************************************************************** - 100 format (i4,1x,a40,'Iteration:',i8,' #Bonds:',i4) - 101 format (i3,2x,a40) - 200 format (8i4,8f7.3) - 201 format (8i3) - 210 format (13i4,13f7.3) - 220 format (18i4,18f7.3) - 230 format (23i4,23f7.3) - 240 format (28i4,28f7.3) - 250 format (38i4,38f7.3) - 300 format (2x,a1,1x,a60) - 301 format (2x,a1,1x,f6.2,a60) - 302 format (2x,a1,1x,2f6.2,a60) - 310 format (2x,a1,1x,a60) - 320 format (3f10.4) - 400 format (i4,1x,a2,3x,3(d21.14,1x),1x,a5,1x,i5) - 410 format (i4,f12.6) - 412 format(A6,I5,1x,A2,3x,A3,2x,i4,4x,3f8.3,f6.2,f6.2,4x,2x,A6) - 500 format (1x,'Lattice parameters:',/(3f15.8)) - 550 format (3f15.8) - 600 format (i4,1x,'Atom coordinates (Angstrom):',/ - $(3d24.15,1x,a5)) - 700 format (1x,'Atom velocities (Angstrom/s):',/(3d24.15)) - 800 format (1x,'Atom accelerations (Angstrom/s**2):',/(3d24.15)) - 900 format (1x,'Previous atom accelerations:',/(3d24.15)) - 1000 format (1x,'MD-temperature (K):',/(1d24.15)) - 1050 format (1x,'Connections, bond orders and lone pairs:') - 1100 format (8i3,8f8.4) - 1200 format (i4) - 1300 format (a40,i6,f12.4,6f7.2) - 1400 format (a2,3f10.5,3f15.5,i6) - 1401 format (a2,3f10.5,i6) - 1500 format ('BIOGRF',i4) - 1600 format ('XTLGRF',i4) - 1700 format ('DESCRP ',a60) - 1800 format ('REMARK ',a60) - 1900 format ('FFIELD ',a40) - 2000 format ('RUTYPE ',a40) - 2100 format ('CRYSTX ',6f11.5) - 2200 format ('CELLS ',6i5) - 2300 format ('# At1 At2 R12 Force1 Force2 ', - $'dR12/dIteration(MD only)') - 2400 format ('BOND RESTRAINT ',2i4,f8.4,f8.2,f8.5,f10.7) - 2500 format ('# At1 At2 At3 Angle Force1 Force2', - $' dAngle/dIteration (MD only)') - 2600 format ('ANGLE RESTRAINT ',3i4,2f8.2,f8.4,f9.6) - 2700 format ('# At1 At2 At3 At3 Angle Force1 ', - $'Force2 dAngle/dIteration (MD only)') - 2800 format ('TORSION RESTRAINT ',4i4,2f8.2,f8.4,f9.6) - 2900 format ('FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,', - $'3f10.5,1x,a5,i3,i2,1x,f8.5)') - 3000 format ('HETATM',1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x, - $a5,i3,i2,1x,f8.5) - 3100 format ('FORMAT CONECT (a6,12i6)') - 3200 format ('CONECT',12i6) - 3300 format ('UNIT ENERGY kcal') - 3400 format ('ENERGY',5x,f14.6) - 3500 format ('END') - end - -************************************************************************ -************************************************************************ - - subroutine readc - -************************************************************************ -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkcha.blk" -#include "cbkconst.blk" -#include "cbkdistan.blk" -#include "cbkinit.blk" -#include "cbktregime.blk" -#include "control.blk" -#include "opt.blk" -#include "small.blk" - - character*6 qident - character*20 qhulp -* dimension qident(100) -************************************************************************ -* * -* Read control file * -* * -************************************************************************ -c$$$c if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$c write (65,*) 'In readc' -c$$$c call timer(65) -c$$$c close (65) -c$$$c end if - if (mdstep.gt.0.or.nit.gt.0) nmmsav=nmm -************************************************************************ -* * -* Set default values * -* * -************************************************************************ - nreac=0 - axis1=200.0d0 - axis2=200.0d0 - axis3=200.0d0 - cutof2=0.001d0 - cutof3=0.300d0 - tsetor=298.0d0 - tset2=298.0d0 - pset=0.0d0 - tincr=0.0d0 - tstep=0.5d0 -* swa=0.0 !Moved to force field -* swb=12.5 !Moved to force field - taut=2.5d0 - taut2=2.5d0 - ndtau=50000 - taup=500.0d0 - vqnd=100.0d0 - errnh=1.0d0 - range=2.5d0 - maxstp=1000 - nequi=0 - nmethod=3 - ncha=3 - ncha2=1 - nchaud=1 - nvlist=25 - nrep1=5 - nsav=50 - icheck=0 - ivels=0 - itfix=0 - ncontrol=25 - noutpt=0 - napp=0 - nsurp=0 - ncons=2 - nrand=0 - nmm=0 - endpo=1.0d0 - endpo2=1.0d0 - nfc=50 - nsav2=50 - nmmax=50 - i5758=0 - parc1=1.0d0 - parc2=0.001d0 - icell=0 - ingeo=1 - ccpar=1.0005d0 - icelo2=0 - nrdd=0 - nrddf=200000 - nbiolab=0 -c ngeofor=0 - nincrop=0 - accerr=2.50d0 - vrange=2.50d0 - vlbora=5.00d0 - nsav3=1000 - nhop2=25 - nprevrun=0 - ndebug=0 - volcha=10.00d0 - ixmolo=0 - inpt=0 - iconne=0 - imolde=0 - ianaly=0 - icentr=0 - itrans=0 - itrout=0 - tpnrad=300.0d0 - ityrad=3 - iexx=1 - iexy=1 - iexz=1 - syscha=0.00d0 - inmov1=0 - inmov2=0 - vfield=0.00d0 - itstep=0 - ifreq=0 - isymm=1 - icpres=0 - delvib=0.0001d0 -c shock variables - shock_vel = 2.d0 ! impact velocity for shock simulations (nm/ps) - shock_z_sep = 10.0d0 ! separation z value to apply initial velocities in shocks - ishock_type = 0.0d0 ! shock type. 0: simple impact; 1: compressing c axis -c Hugoniostat variables - Hug_E0 = 0.d0 ! Reference energy - Hug_P0 = 0.d0 ! Reference pressure - Hug_V0 = 0.d0 ! Reference volume -c Shear flow simulations for viscosity - xImpVcm = 1.d0 ! velocity applied in shear simulations (in nm/ps), left half mover at -xImpVcm and right at +xImpVcm -c$$$************************************************************************ -c$$$* * -c$$$* Read control-file * -c$$$* * -c$$$************************************************************************ -c$$$ open (10,file='control',status='old') -c$$$ 10 read (10,'(a20)',end=20,err=30)qhulp -c$$$ if (qhulp(1:1).eq.'#') goto 10 -c$$$ read (qhulp,*,err=30)vhulp -c$$$ read (qhulp,'(8x,a6)',err=30)qident -c$$$ if (qident.eq.'Hug_V0') Hug_P0=vhulp -c$$$ if (qident.eq.'Hug_P0') Hug_V0=vhulp -c$$$ if (qident.eq.'Hug_E0') Hug_E0=vhulp -c$$$ if (qident.eq.'shea_v') xImpVcm=vhulp -c$$$ if (qident.eq.'shok_t') ishock_type=int(vhulp) -c$$$ if (qident.eq.'shok_z') shock_z_sep=vhulp -c$$$ if (qident.eq.'shok_v') shock_vel=vhulp -c$$$ if (qident.eq.'nreac') nreac=int(vhulp) -c$$$ if (qident.eq.'axis1') axis1=vhulp -c$$$ if (qident.eq.'axis2') axis2=vhulp -c$$$ if (qident.eq.'axis3') axis3=vhulp -c$$$ if (qident.eq.'cutof2') cutof2=vhulp -c$$$ if (qident.eq.'cutof3') cutof3=vhulp -c$$$ if (qident.eq.'mdtemp') tsetor=vhulp -c$$$ if (qident.eq.'mdtem2') tset2=vhulp -c$$$ if (qident.eq.'mdpres') pset=vhulp*0.001 -c$$$ if (qident.eq.'tincr') tincr=vhulp -c$$$ if (qident.eq.'tstep') tstep=vhulp -c$$$* if (qident.eq.'lowtap') swa=vhulp !Moved to force field -c$$$* if (qident.eq.'uptap') swb=vhulp !Moved to force field -c$$$ if (qident.eq.'tdamp1') taut=vhulp -c$$$ if (qident.eq.'tdamp2') taut2=vhulp -c$$$ if (qident.eq.'ntdamp') ndtau=int(vhulp) -c$$$ if (qident.eq.'pdamp1') taup=vhulp -c$$$ if (qident.eq.'tdhoov') vqnd=vhulp -c$$$ if (qident.eq.'achoov') errnh=vhulp/100.0 -c$$$ if (qident.eq.'range') range=vhulp -c$$$ if (qident.eq.'nmdit') maxstp=int(vhulp) -c$$$ if (qident.eq.'nmdeqi') nequi=int(vhulp) -c$$$ if (qident.eq.'imdmet') nmethod=int(vhulp) -c$$$ if (qident.eq.'icharg') ncha=int(vhulp) - nchaold=ncha -c$$$ if (qident.eq.'ichaen') ncha2=int(vhulp) -c$$$ if (qident.eq.'ichupd') nchaud=int(vhulp) -c$$$ if (qident.eq.'iout1') nrep1=int(vhulp) -c$$$ if (qident.eq.'iout2') nsav=int(vhulp) -c$$$ if (qident.eq.'icheck') ntest=int(vhulp) -c$$$ if (qident.eq.'ivels') nvel=int(vhulp) -c$$$ if (qident.eq.'itfix') ntscale=int(vhulp) -c$$$ if (qident.eq.'irecon') ncontrol=int(vhulp) -c$$$ if (qident.eq.'iout3') noutpt=int(vhulp) -c$$$ if (qident.eq.'iappen') napp=int(vhulp) -c$$$ if (qident.eq.'isurpr') nsurp=int(vhulp) -c$$$ if (qident.eq.'itdmet') ncons=int(vhulp) -c$$$ if (qident.eq.'iravel') nrand=int(vhulp) -c$$$ if (qident.eq.'imetho') nmm=int(vhulp) -c$$$ if (qident.eq.'endmm') endpo=vhulp - endpoold=endpo -c$$$ if (qident.eq.'endmd') endpo2=vhulp -c$$$ if (qident.eq.'imaxmo') nfc=int(vhulp) - nfcold=nfc -c$$$ if (qident.eq.'iout4') nsav2=int(vhulp) -c$$$ if (qident.eq.'imaxit') nmmax=int(vhulp) - nmmaxold=nmmax -c$$$ if (qident.eq.'iout5') i5758=int(vhulp) -c$$$ if (qident.eq.'parsca') parc1=vhulp -c$$$ if (qident.eq.'parext') parc2=vhulp -c$$$ if (qident.eq.'icelop') icell=int(vhulp) - icellold=icell -c$$$ if (qident.eq.'igeopt') ingeo=int(vhulp) -c$$$ if (qident.eq.'celopt') ccpar=vhulp -c$$$ if (qident.eq.'icelo2') icelo2=int(vhulp) - icelo2old=icelo2 -c$$$ if (qident.eq.'ideve1') nrdd=int(vhulp) -c$$$ if (qident.eq.'ideve2') nrddf=int(vhulp) -c$$$ if (qident.eq.'ibiola') nbiolab=int(vhulp) -c$$$c if (qident.eq.'igeofo') ngeofor=int(vhulp) -c$$$ if (qident.eq.'iincop') nincrop=int(vhulp) -c$$$ if (qident.eq.'accerr') accincr=vhulp -c$$$ if (qident.eq.'iout6') nsav3=int(vhulp) -c$$$ if (qident.eq.'irten') nhop2=int(vhulp) -c$$$ if (qident.eq.'npreit') nprevrun=int(vhulp) -c$$$ if (qident.eq.'idebug') ndebug=int(vhulp) -c$$$ if (qident.eq.'volcha') volcha=vhulp -c$$$ if (qident.eq.'ixmolo') ixmolo=int(vhulp) -c$$$ if (qident.eq.'inpt') inpt=int(vhulp) -c$$$ if (qident.eq.'iconne') iconne=int(vhulp) -c$$$ if (qident.eq.'imolde') imolde=int(vhulp) -c$$$ if (qident.eq.'ianaly') ianaly=int(vhulp) -c$$$ if (qident.eq.'icentr') icentr=int(vhulp) -c$$$ if (qident.eq.'itrans') itrans=int(vhulp) -c$$$ if (qident.eq.'itrout') itrout=int(vhulp) -c$$$ if (qident.eq.'nvlist') nvlist=int(vhulp) -c$$$ if (qident.eq.'vrange') vrange=vhulp -c$$$ if (qident.eq.'vlbora') vlbora=vhulp -c$$$ if (qident.eq.'tpnrad') tpnrad=vhulp -c$$$ if (qident.eq.'ityrad') ityrad=int(vhulp) -c$$$ if (qident.eq.'iexx') iexx=int(vhulp) -c$$$ if (qident.eq.'iexy') iexy=int(vhulp) -c$$$ if (qident.eq.'iexz') iexz=int(vhulp) -c$$$ if (qident.eq.'syscha') syscha=vhulp -c$$$ if (qident.eq.'inmov1') inmov1=int(vhulp) -c$$$ if (qident.eq.'inmov2') inmov2=int(vhulp) -c$$$ if (qident.eq.'itstep') itstep=int(vhulp) -c$$$ if (qident.eq.'ifreq') ifreq=int(vhulp) -c$$$ if (qident.eq.'isymm') isymm=int(vhulp) -c$$$ if (qident.eq.'icpres') icpres=int(vhulp) -c$$$ if (qident.eq.'delvib') delvib=vhulp -c$$$ goto 10 -c$$$ 20 continue - close (10) - axis(1)=axis1 - axis(2)=axis2 - axis(3)=axis3 - if (axiss(1).gt.zero) then - axis(1)=axiss(1) - axis(2)=axiss(2) - axis(3)=axiss(3) - end if - if (tincr.lt.0.0001.and.tincr.gt.-0.0001) tset=tsetor - iequi=1 - if (nequi.gt.0) iequi=0 - if (iopt.eq.1.and.napp.eq.1) then - stop 'No fort.7 and fort.8 append with iopt=1 !' - end if - if (mdstep.gt.0.or.nit.gt.0) nmm=nmmsav - if (mdstep.gt.0.and.itstep.eq.1) then - tstepmax=tstep - tstep=tstep*(tsetor/tempmd) - if (tstep.gt.tstepmax) tstep=tstepmax - end if - tstep=1.0d-15*tstep - taus=taut - taut=1.0d-15*taut - taut2=1.0d-15*taut2 - taup=1.0d-15*taup - ts2=tstep/2.0 - ts22=tstep*ts2 - return - 30 continue - write (*,*)'Error reading control-file' - stop 'Error reading control-file' -************************************************************************ -* * -* Format part * -* * -************************************************************************ - 1050 format (f7.3) - 1055 format (f7.4) - 1056 format (f9.4) - 1060 format (i8) - 1070 format (f7.5) - end -************************************************************************ -************************************************************************ - - subroutine staint - -************************************************************************ -#include "cbka.blk" -#include "cbkdcell.blk" -#include "cbkqa.blk" -#include "control.blk" -#include "small.blk" -#include "cbkc.blk" -#include "cbkconst.blk" - dimension bvt(nat,4) -************************************************************************ -* * -* Generate cartesian coordinates from internal coordinate input * -* * -************************************************************************ -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In staint' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - k=0 - 10 read (3,1200,end=20,err=20)(ijk(k+1,k1),k1=1,3),k2,qa(k+1), - $bvt(k+1,3),bvt(k+1,2),bvt(k+1,1) - qlabel(k+1)=qa(k+1) - qresi1(k+1)=' ' - qresi2(k+1)=' ' - qresi3(k+1)=' ' - qffty(k+1)=' ' - if (k2.ne.k+1) then - write (*,*)'Wrong order in internal coordinates at atom:',k2 - goto 20 -* stop 'Wrong order in internal coordinates' - end if - k=k+1 - if (k.gt.nat) then - write (*,*)na,nat - stop 'Maximum number of atoms exceeded' - end if - goto 10 - 20 continue - na=k - -************************************************************************ -* * -* CALCULATION OF CARTESIAN COORDINATES FROM INTERNAL COORDINAATES * -* * -************************************************************************ - - 12 C(1,1)=ZERO - C(1,2)=ZERO - C(1,3)=ZERO - C(2,1)=BVT(2,1) - C(2,2)=ZERO - C(2,3)=ZERO - HR=(BVT(3,2)-90.0D0)*DGRRDN - C(3,1)=C(2,1)+BVT(3,1)*SIN(HR) - C(3,2)=BVT(3,1)*COS(HR) - C(3,3)=ZERO - DO 32 K1=4,NA - J=IJK(K1,2) - KB=K1-1 - XH=C(J,1) - YH=C(J,2) - ZH=C(J,3) - DO 13 K2=1,KB - C(K2,1)=C(K2,1)-XH - C(K2,2)=C(K2,2)-YH - C(K2,3)=C(K2,3)-ZH - DO 13 K3=1,3 - 13 IF (ABS(C(K2,K3)).LT.1.0D-15) C(K2,K3)=1.0D-15 - K=IJK(K1,3) - P2=C(K,2)*C(K,2)+C(K,3)*C(K,3) - IF (P2.NE.ZERO) THEN - P=SQRT(P2) - Q=SQRT(C(K,1)*C(K,1)+P2) - SA=C(K,2)/P - CA=C(K,3)/P - SB=-C(K,1)/Q - CB=P/Q - ELSE - SA=ZERO - CA=ONE - SB=ONE - CB=ZERO - ENDIF - DO 16 K2=1,KB - AZ=C(K2,1) - BZ=C(K2,2) - C(K2,1)=AZ*CB+BZ*SB*SA+C(K2,3)*SB*CA - C(K2,2)=BZ*CA-C(K2,3)*SA - 16 C(K2,3)=-AZ*SB+BZ*CB*SA+C(K2,3)*CB*CA - IF (C(K,3).LE.ZERO) THEN - DO 17 K2=1,KB - 17 C(K2,3)=-C(K2,3) - ENDIF - I=IJK(K1,1) - IF (1.0D5*ABS(C(I,1)).LE.ABS(C(I,2))) THEN - T1=HALF*PI - ELSE - YX=ABS(C(I,2)/C(I,1)) - T1=ATAN(YX) - ENDIF - IF (C(I,1).GE.ZERO.AND.C(I,2).LT.ZERO) T1=TWO*PI-T1 - IF (C(I,1).LT.ZERO.AND.C(I,2).GE.ZERO) T1=PI-T1 - IF (C(I,1).LT.ZERO.AND.C(I,2).LT.ZERO) T1=T1+PI - DO 31 K2=1,KB - IF (C(K2,1).EQ.ZERO.AND.C(K2,2).EQ.ZERO) GOTO 31 - IF (1.0D5*ABS(C(K2,1)).LT.ABS(C(K2,2))) THEN - T2=HALF*PI - ELSE - YX=ABS(C(K2,2)/C(K2,1)) - T2=ATAN(YX) - ENDIF - IF (C(K2,1).GE.ZERO.AND.C(K2,2).LT.ZERO) T2=TWO*PI-T2 - IF (C(K2,1).LT.ZERO.AND.C(K2,2).GE.ZERO) T2=PI-T2 - IF (C(K2,1).LT.ZERO.AND.C(K2,2).LT.ZERO) T2=T2+PI - T3=T2-T1 - IF (T3.LT.ZERO)T3=T3+TWO*PI - RZ=SQRT(C(K2,1)*C(K2,1)+C(K2,2)*C(K2,2)) - C(K2,1)=RZ*COS(T3) - C(K2,2)=RZ*SIN(T3) - 31 CONTINUE - HR=(BVT(K1,2)-90.0D0)*DGRRDN - HT=BVT(K1,3)*DGRRDN - CHR=COS(HR) - C(K1,1)=BVT(K1,1)*CHR*COS(HT) - C(K1,2)=BVT(K1,1)*CHR*SIN(HT) - 32 C(K1,3)=C(IJK(K1,3),3)+BVT(K1,1)*SIN(HR) - - return - 1200 FORMAT(4I3,1X,A2,3F10.5,4X,I1,F10.5) - end -************************************************************************ -************************************************************************ - - subroutine outint - -************************************************************************ -#include "cbka.blk" -#include "cbkabo.blk" -#include "cbkbo.blk" -#include "cbkconst.blk" -#include "cbkia.blk" -#include "cbkinit.blk" -#include "cbknubon2.blk" -#include "cbkqa.blk" -#include "cbktregime.blk" -#include "control.blk" -#include "small.blk" -#include "cbksrtbon1.blk" -************************************************************************ -* * -* Output internal coordinates * -* * -************************************************************************ - dimension dvdc(3,3),dargdc(3,3) -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In outint' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - write (91,50)qmol - open (82,file='output.MOP',status='unknown') - write (82,*) - write (82,'(a40)')qmol - write (82,*) - close (82) - -* IF (NMOLO.GT.1) THEN -* WRITE(6,*)' OUTPUT INTERNAL COORDINATES NOT POSSIBLE FOR ', -* $'CALCULATION ON MORE THAN ONE MOLECULE' -* RETURN -* END IF - -************************************************************************ -* * -* Output of internal coordinates. * -* First 3 atoms of other input file. * -* * -************************************************************************ - N1=1 - N2=2 - N3=3 -C open (82,file='output.MOP',status='unknown',access='append') - write(91,100)N1,qa(n1) - write(82,'(2x,a2,f12.6,i3,f12.6,i3,f12.6,i3,1x,3i4)')qa(n1), - $zero,nzero,zero,nzero,zero,nzero,nzero,nzero,nzero - call dista2(n1,n2,rr,dx,dy,dz) - write(91,200)N1,N2,qa(n2),RR - write(82,'(2x,a2,f12.6,i3,f12.6,i3,f12.6,i3,1x,3i4)')qa(n2), - $rr,none,zero,nzero,zero,nzero,n1,nzero,nzero - close (82) - - call dista2(n2,n3,rr,dx,dy,dz) - hv=zero - call calvalres(n1,n2,n3,arg,hv,dvdc,dargdc) - WRITE(91,300)N1,N2,N3,qa(n3),rdndgr*HV,RR -C open (82,file='output.MOP',status='unknown',access='append') - write(82,'(2x,a2,f12.6,i3,f12.6,i3,f12.6,i3,1x,3i4)')qa(n3), - $rr,none,rdndgr*hv,none,zero,nzero,n2,n1,nzero - close (82) - - naih=3 - - do i1=naih+1,na - bomax=zero - j1=0 - do i2=1,ia(i1,2) - iob=ia(i1,2+i2) - ncubo=nubon2(i1,i2) - if (bo(ncubo).gt.bomax.and.iob.lt.i1) then - bomax=bo(ncubo) - j1=iob - end if - end do - if (j1.eq.0) j1=i1-1 - call dista2(j1,i1,rr,dx,dy,dz) - - bomax=zero - j2=0 - do i2=1,ia(j1,2) - iob=ia(j2,2+i2) - ncubo=nubon2(j1,i2) - if (bo(ncubo).gt.bomax.and.iob.lt.i1.and. - $abo(iob).gt.bo(ncubo)+0.2) then - bomax=bo(ncubo) - j2=iob - end if - end do - if (j2.eq.0) j2=i1-2 - if (j2.eq.j1) j2=j2+1 - - call calvalres(j2,j1,i1,arg,hh,dvdc,dargdc) - - bomax=zero - j3=0 - do i2=1,ia(j2,2) - iob=ia(j2,2+i2) - ncubo=nubon2(j2,i2) - if (bo(ncubo).gt.bomax.and.iob.lt.i1.and.iob.ne.j1) then - bomax=bo(ncubo) - j3=iob - end if - end do - if (j3.eq.0) j3=i1-3 - if (j3.eq.j2.and.j3.ne.j1-1) j3=j3+1 - if (j3.eq.j2.and.j3.ne.j1-2) j3=j3+2 - if (j3.eq.j1.and.j3.ne.j2-1) j3=j3+1 - if (j3.eq.j1.and.j3.ne.j2-2) j3=j3+2 - - call caltor(j3,j2,j1,i1,ht) - - write(91,400)j3,j2,j1,i1,qa(i1),ht,rdndgr*hh,rr -C open (82,file='output.MOP',status='unknown',access='append') - write(82,'(2x,a2,f12.6,i3,f12.6,i3,f12.6,i3,1x,3i4)')qa(i1), - $rr,none,rdndgr*hh,none,ht,none,j1,j2,j3 - close (82) - end do - - close(82) - return - 50 format (' I',2x,a60) - 100 FORMAT(9X,I3,1x,a2) - 200 FORMAT(6X,2I3,1x,a2,20X,F10.5) - 300 FORMAT(3X,3I3,1x,a2,10X,2F10.5) - 400 FORMAT(4I3,1x,a2,3F10.5) - - end -************************************************************************ -************************************************************************ - - subroutine outres - -************************************************************************ -#include "cbka.blk" -#include "cbkbo.blk" -#include "cbkch.blk" -#include "cbkd.blk" -#include "cbkenergies.blk" -#include "cbkh.blk" -#include "cbkimove.blk" -#include "cbkrbo.blk" -#include "cbktorang.blk" -#include "cbktorsion.blk" -#include "cbktregime.blk" -#include "cbkvalence.blk" -#include "control.blk" -#include "opt.blk" -#include "small.blk" -#include "cbkinit.blk" - -************************************************************************ -* * -* Output molecular data * -* * -************************************************************************ - dimension isort(100),iad1(100),iad2(100),iad3(100),iad4(100) - character*60 qm2 -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In outres' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - read (9,100,end=50)idata,qm2 -* if (qm2.ne.qmol) then -* write (*,*)'Wrong molecule in outres-file' -* write (*,*)qmol -* write (*,*)qm2 -* return -* end if - do 25 i1=1,idata - read (9,200)isort(i1),iad1(i1),iad2(i1),iad3(i1),iad4(i1) - ndata2=ndata2+1 - - if (isort(i1).eq.1) then -* do i2=1,nbon -* if (ib(i2,2).eq.iad1(i1).and.ib(i2,3).eq.iad2(i1)) then -* if (iopt.ne.1) write (81,*)iad1(i1),iad2(i1),rbo(i2) -* caldat(ndata2)=rbo(i2) -* end if -* end do - call dista2(iad1(i1),iad2(i1),dish,dx,dy,dz) - write (81,*)iad1(i1),iad2(i1),dish - caldat(ndata2)=dish - end if - - if (isort(i1).eq.2) then - do i2=1,nval - if (iv(i2,2).eq.iad1(i1).and.iv(i2,3).eq.iad2(i1).and. - $iv(i2,4).eq.iad3(i1)) then - if (iopt.ne.1) write (81,*)iad1(i1),iad2(i1), - $iad3(i1),h(i2)*rdndgr - caldat(ndata2)=h(i2)*rdndgr - end if - end do - end if - - if (isort(i1).eq.3) then - do i2=1,ntor - if (it(i2,2).eq.iad1(i1).and.it(i2,3).eq.iad2(i1).and. - $it(i2,4).eq.iad3(i1).and.it(i2,5).eq.iad4(i1)) then - if (iopt.ne.1) write (81,*)iad1(i1),iad2(i1),iad3(i1),iad4(i1), - $abs(thg(i2)) - caldat(ndata2)=abs(thg(i2)) - end if - end do - end if - - if (isort(i1).eq.4) then - if (iopt.ne.1) write (81,*)estrmin - caldat(ndata2)=estrmin - end if - - if (isort(i1).eq.5) then - if (iopt.ne.1) write (81,*)estrmin - caldat(ndata2)=estrmin - end if - - if (isort(i1).eq.6) then - if (iopt.ne.1) write (81,*)iad1(i1),axiss(iad1(i1)) - caldat(ndata2)=axiss(iad1(i1)) - end if - - if (isort(i1).eq.7) then - if (iopt.ne.1) write (81,*)eco - caldat(ndata2)=eco - end if - - if (isort(i1).eq.8) then - do i2=1,nbon - if (ib(i2,2).eq.iad1(i1).and.ib(i2,3).eq.iad2(i1)) then - if (iopt.ne.1) write (81,*)iad1(i1),iad2(i1),bo(i2) - caldat(ndata2)=bo(i2) - end if - end do - end if - - if (isort(i1).eq.9) then - if (iopt.ne.1) write (81,*)ch(iad1(i1)) - caldat(ndata2)=ch(iad1(i1)) - end if - - if (isort(i1).eq.10) then - rmsg=0.0 - nmovh=0 - do i2=1,na - do i3=1,3 - rmsg=rmsg+imove(i2)*d(i3,i2)*d(i3,i2) - nmovh=nmovh+imove(i2) - end do - end do - rmsg=sqrt(rmsg/float(nmovh*3)) - - if (iopt.ne.1) write (81,*)rmsg - caldat(ndata2)=rmsg - end if - - if (isort(i1).eq.11) then - if (iopt.ne.1) write (81,*)1000.0*pressu - caldat(ndata2)=1000.0*pressu - end if - - 25 continue - - 50 return -************************************************************************ -* * -* Format part * -* * -************************************************************************ - 100 format (i3,a60) - 200 format (5i3) - end -************************************************************************ -************************************************************************ - - subroutine readgeo - -************************************************************************ -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkconst.blk" -#include "cbkdistan.blk" -#include "cbkinit.blk" -#include "cbkqa.blk" -#include "cbksrtbon1.blk" -#include "cbktregime.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "small.blk" - character*80 qromb - character*25 qfileh -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In readgeo' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - - if (ngeofor.eq.-1) return - -********************************************************************** -* * -* Read in system geometry * -* * -********************************************************************** - if (ngeofor.eq.0) then - call readdelphi (qfileh,iend,naold) - namov=na - end if - - if (ngeofor.eq.1) then - call readbgf(iend,naold) - end if - - - - if (ngeofor.eq.2) then -********************************************************************** -* * -* Read in free format (xmol) geometry * -* * -********************************************************************** - qr='1' - read (3,'(i6)')na - namov=na - read (3,'(a60)')qmol - do i1=1,na - read (3,'(a80)')qromb - ifirstchar=80 - do i2=1,80 - if (qromb(i2:i2).ne.' '.and.i2.lt.ifirstchar) ifirstchar=i2 - end do - read (qromb(ifirstchar:80),'(a2)')qa(i1) - read (qromb(ifirstchar+2:80),*)c(i1,1),c(i1,2),c(i1,3) - qlabel(i1)=qa(i1) - qresi1(i1)=' ' - qresi2(i1)=' ' - qresi3(i1)=' ' - qffty(i1)=' ' - end do - ibity=1 - axiss(1)=-1.0 - end if - - - if (ngeofor.eq.3) then -********************************************************************** -* * -* Read in ChemDraw CC1-file * -* * -********************************************************************** - qr='1' - read (3,*)na - namov=na - read (3,'(a60)')qmol - do i1=1,na - read (3,'(2x,a2,5x,3f12.6)')qa(i1),c(i1,1),c(i1,2),c(i1,3) - end do - end if - - if (ngeofor.eq.4) then -********************************************************************** -* * -* Read in .pdb-format * -* * -********************************************************************** - qr='C' - call readpdb(iendf) - namov=na - ibity=1 - axiss(1)=-1.0 - qfile(nprob)=qmol - if (iendf.eq.1) stop 'End-of-file while reading in .pdb' - end if - -********************************************************************** -* * -* Set up periodic system * -* * -********************************************************************** - axis(1)=axiss(1) - axis(2)=axiss(2) - axis(3)=axiss(3) - angle(1)=angles(1) - angle(2)=angles(2) - angle(3)=angles(3) - if (axiss(1).lt.zero) then - axis(1)=axis1 - axis(2)=axis2 - axis(3)=axis3 - angle(1)=90.0 - angle(2)=90.0 - angle(3)=90.0 - end if - halfa=angle(1)*dgrrdn - hbeta=angle(2)*dgrrdn - hgamma=angle(3)*dgrrdn - sinalf=sin(halfa) - cosalf=cos(halfa) - sinbet=sin(hbeta) - cosbet=cos(hbeta) - cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet) - if (cosphi.gt.1.0) cosphi=1.0 - sinphi=sqrt(one-cosphi*cosphi) - tm11=axis(1)*sinbet*sinphi - tm21=axis(1)*sinbet*cosphi - tm31=axis(1)*cosbet - tm22=axis(2)*sinalf - tm32=axis(2)*cosalf - tm33=axis(3) - - return - end -************************************************************************ -************************************************************************ - - subroutine readdelphi (qfileh,iend,naold) - -************************************************************************ -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkconst.blk" -#include "cbkd.blk" -#include "cbkdcell.blk" -#include "cbkdistan.blk" -#include "cbkff.blk" -#include "cbkh.blk" -#include "cbkinit.blk" -#include "cbkqa.blk" -#include "cbkrestr.blk" -#include "cbksrtbon1.blk" -#include "cbktregime.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "opt.blk" -#include "small.blk" - character*25 qfileh -********************************************************************** -* * -* Read in geometries in Delphi-format (xyz) * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In readdelphi' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - - if (imodfile.eq.1) then - open (3,file=qfileh,status='old') - end if - nmmax=nmmaxold - nfc=nfcold - ibity=1 - iredo=1 - endpo=endpoold - icell=icellold - icelo2=icelo2old - iend=0 - read (3,1000,end=900)qr,qmol -********************************************************************** -* * -* Read in restraint information (optional) * -* * -********************************************************************** - if (qr.eq.'R'.or.qr.eq.'P'.or.qr.eq.'X') then - qmol=qmol(7:60) - qmolset(nuge)=qmol - read (18,1070,end=4,err=4) nrestra - do i1=1,nrestra - read (18,1090)irstra(i1,1),irstra(i1,2),rrstra(i1),vkrstr(i1), - $vkrst2(i1),rrcha(i1) - end do - 4 continue - end if -********************************************************************** -* * -* Read in torsion restraint information (optional) * -* * -********************************************************************** - if (qr.eq.'T'.or.qr.eq.'X') then - if (qr.eq.'T') then - qmol=qmol(7:60) - qmolset(nuge)=qmol - end if - read (28,1070,end=6,err=6) nrestrat - do i1=1,nrestrat - read (28,1091)irstrat(i1,1),irstrat(i1,2),irstrat(i1,3), - $irstrat(i1,4),trstra(i1),vkrt(i1),vkr2t(i1),rtcha(i1) - end do - 6 continue - end if -********************************************************************** -* * -* Read in valency angle restraint information (optional) * -* * -********************************************************************** - if (qr.eq.'V') then - qmol=qmol(7:60) - qmolset(nuge)=qmol - read (38,1070,end=7,err=7) nrestrav - do i1=1,nrestrav - read (38,1092)irstrav(i1,1),irstrav(i1,2),irstrav(i1,3), - $vrstra(i1),vkrv(i1),vkr2v(i1) - end do - 7 continue - end if -********************************************************************** -* * -* Read in geometry * -* * -********************************************************************** - ibh2=0 - iequi=1 - iexco=0 - if (nequi.gt.0) iequi=0 - axiss(1)=-1.0 - - if (qr.eq.'O'.or.qr.eq.'L') stop 'Not xyz-format' - - if (qr.eq.'I') then !Delphi internal coordinates - if (nsurp.ge.2) stop 'Int.coordinates only with 1 gemetry' - call staint - goto 20 - end if - - if (qr.eq.'B') then !Previous geometry with volume reduction - read (3,*) - vred=(1.0-0.01*volcha)**(0.33333) - iexco=1 - na=naold - do i1=1,3 - qmol=qmol - axiss(i1)=vred*axis(i1) - angles(i1)=angle(i1) - do i2=1,na - c(i2,i1)=vred*c(i2,i1) - end do - end do - - halfa=angles(1)*dgrrdn - hbeta=angles(2)*dgrrdn - hgamma=angles(3)*dgrrdn - sinalf=sin(halfa) - cosalf=cos(halfa) - sinbet=sin(hbeta) - cosbet=cos(hbeta) - cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet) - if (cosphi.gt.1.0) cosphi=1.0 - sinphi=sqrt(one-cosphi*cosphi) - tm11=axiss(1)*sinbet*sinphi - tm21=axiss(1)*sinbet*cosphi - tm31=axiss(1)*cosbet - tm22=axiss(2)*sinalf - tm32=axiss(2)*cosalf - tm33=axiss(3) - kx=int(2.0*swb/tm11) - ky=int(2.0*swb/tm22) - kz=int(2.0*swb/tm33) - ibity=2 - - goto 20 - end if - - if (qr.eq.'S') then !Previous geometry with volume expansion - read (3,*) - vexp=(1.0+0.01*volcha)**(0.33333) - na=naold - iexco=1 - do i1=1,3 - qmol=qmol - axiss(i1)=vexp*axis(i1) - angles(i1)=angle(i1) - do i2=1,na - c(i2,i1)=vexp*c(i2,i1) - end do - end do - - halfa=angles(1)*dgrrdn - hbeta=angles(2)*dgrrdn - hgamma=angles(3)*dgrrdn - sinalf=sin(halfa) - cosalf=cos(halfa) - sinbet=sin(hbeta) - cosbet=cos(hbeta) - cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet) - if (cosphi.gt.1.0) cosphi=1.0 - sinphi=sqrt(one-cosphi*cosphi) - tm11=axiss(1)*sinbet*sinphi - tm21=axiss(1)*sinbet*cosphi - tm31=axiss(1)*cosbet - tm22=axiss(2)*sinalf - tm32=axiss(2)*cosalf - tm33=axiss(3) - kx=int(2.0*swb/tm11) - ky=int(2.0*swb/tm22) - kz=int(2.0*swb/tm33) - ibity=2 - - goto 20 - end if - - if (qr.eq.'F'.or.qr.eq.'Y'.or.qr.eq.'3'.or.qr.eq.'5'. - $or.qr.eq.'P') then - kx=0 - ky=0 - kz=0 - ibity=2 - read(3,1005)axiss(1),axiss(2),axiss(3) - read(3,1005)angles(1),angles(2),angles(3) - - halfa=angles(1)*dgrrdn - hbeta=angles(2)*dgrrdn - hgamma=angles(3)*dgrrdn - sinalf=sin(halfa) - cosalf=cos(halfa) - sinbet=sin(hbeta) - cosbet=cos(hbeta) - cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet) - if (cosphi.gt.1.0) cosphi=1.0 - sinphi=sqrt(one-cosphi*cosphi) - tm11=axiss(1)*sinbet*sinphi - tm21=axiss(1)*sinbet*cosphi - tm31=axiss(1)*cosbet - tm22=axiss(2)*sinalf - tm32=axiss(2)*cosalf - tm33=axiss(3) - kx=int(2.0*swb/tm11) - ky=int(2.0*swb/tm22) - kz=int(2.0*swb/tm33) - - end if - - if (qr.eq.'M'.or.qr.eq.'A') then - nmmsav=nmm - nmm=2 - end if - - if (qr.eq.'A') nmm=1 - - if (qr.eq.'D') then - endpo=endpo/25 - nmmax=nmmax*5 - qruid='HIGH PRECISION' - end if - - if (qr.eq.'H') then - nmmax=nmmax/10 - qruid='LOW PRECISION' - end if - - if (qr.eq.'1'.or.qr.eq.'5') then - nmm=1 - nmmax=1 - qruid='SINGLE POINT' - end if - - if (qr.eq.'Y') then - icell=0 - qruid='NO CELL OPT' - end if - - 10 read (3,1100,end=20,err=20)ir,qa(na+1),(c(na+1,i2),i2=1,3) - qlabel(na+1)=qa(na+1) - qresi1(na+1)=' ' - qresi2(na+1)=' ' - qresi3(na+1)=' ' - qffty(na+1)=' ' - if (ir.eq.0) goto 20 - na=na+1 - - if (na.gt.nat) then - write (*,*)'Maximum number of atom exceeded ',na,nat - stop 'Maximum number of atoms exceeded' - end if - - goto 10 - 20 continue - - if (imodfile.eq.1) close (3) - - return - 900 iend=1 - return - 1000 format (2x,a1,1x,a60) - 1005 format (3f10.4) - 1070 format (i3) - 1090 format (2i4,2f8.4,f8.6,f10.8) - 1091 format (4i4,2f8.4,3f8.6) - 1092 format (3i4,2f8.4,2f8.6) - 1100 format (i4,1x,a2,3x,3d22.15,1x,a5,1x,i5) - end -************************************************************************ -************************************************************************ - - subroutine readbgf(iendf,naold) - -************************************************************************ -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkcha.blk" -#include "cbkcharmol.blk" -#include "cbkconst.blk" -#include "cbkd.blk" -#include "cbkdcell.blk" -#include "cbkdistan.blk" -#include "cbkenergies.blk" -#include "cbkff.blk" -#include "cbkh.blk" -#include "cbkimove.blk" -#include "cbkinit.blk" -#include "cbkqa.blk" -#include "cbkrestr.blk" -#include "cbksrtbon1.blk" -#include "cbktregime.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "opt.blk" -#include "small.blk" - character*80 qromb - character*2 qrom - character*5 quen - character*5 qlabhulp - character*25 qfileh - character*200 qhulp -********************************************************************** -* * -* Read in BIOGRAF-geometry * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In readbgf' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - - iendf=0 - ienread=0 - iredo=0 - qremark(1)=' ' - enmol=zero - formol=zero -c$$$ if (imodfile.eq.1) then -c$$$ open (3,file=qfileh,status='old') -c$$$ end if - open (3,file='fort.3',status='old') - read (3,'(a40)',end=900)qromb - ibity=0 - if (qromb(1:6).eq.'BIOGRF') ibity=1 - if (qromb(1:6).eq.'XTLGRF') ibity=2 - if (ibity.eq.0) then - write (*,*)qromb(1:6) - stop 'Unknown Biograf-file' - end if - read (qromb,'(6x,i4)')ibgfversion - if (ibity.eq.1) qr='C' - if (ibity.eq.2) qr='F' - iremark=0 - iformat=0 - iline=0 - iexco=0 - iruid=1 - vvol=1.0 - nmcharge=0 - nmmax=nmmaxold - nfc=nfcold - ncha=nchaold - endpo=endpoold - icell=icellold - icelo2=icelo2old - axiss(1)=-1.0 - - 30 read (3,'(a200)',end=46,err=40)qhulp - qstrana1(1:200)=qhulp - iline=iline+1 - irecog=0 - - if (qhulp(1:6).eq.'DESCRP') then - read (qhulp,'(7x,a40)',end=46,err=46)qmol - irecog=1 - end if - - if (qhulp(1:6).eq.'REMARK') then - if (iremark.lt.20) iremark=iremark+1 - read (qhulp,'(7x,a40)',end=46,err=46)qremark(iremark) - irecog=1 - end if - - if (qhulp(1:6).eq.'FORMAT') then - if (iformat.lt.20) iformat=iformat+1 - read(qhulp,'(7x,a40)',end=46,err=46)qformat(iformat) - irecog=1 - end if - - if (qhulp(1:7).eq.'VCHANGE') then - read (qhulp(8:60),*)vvol - vred=(1.0+(vvol-1.0))**(0.33333333) - iexco=1 - na=naold - qmol=qmol - do i1=1,3 - axiss(i1)=vred*axis(i1) - angles(i1)=angle(i1) - do i2=1,na - cglobal(i2,i1)=vred*cglobal(i2,i1) - end do - end do - - halfa=angles(1)*dgrrdn - hbeta=angles(2)*dgrrdn - hgamma=angles(3)*dgrrdn - sinalf=sin(halfa) - cosalf=cos(halfa) - sinbet=sin(hbeta) - cosbet=cos(hbeta) - cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet) - if (cosphi.gt.1.0) cosphi=1.0 - sinphi=sqrt(one-cosphi*cosphi) - tm11=axiss(1)*sinbet*sinphi - tm21=axiss(1)*sinbet*cosphi - tm31=axiss(1)*cosbet - tm22=axiss(2)*sinalf - tm32=axiss(2)*cosalf - tm33=axiss(3) - kx=int(2.0*swb/tm11) - ky=int(2.0*swb/tm22) - kz=int(2.0*swb/tm33) - ibity=2 - irecog=1 - end if - - if (qhulp(1:7).eq.'VCHANGX') then - read (qhulp(8:60),*)vvol - vred=vvol - iexco=1 - na=naold - qmol=qmol - do i1=1,3 - axiss(i1)=axis(i1) - angles(i1)=angle(i1) - do i2=1,na - cglobal(i2,i1)=cglobal(i2,i1) - end do - end do - - axiss(1)=vred*axiss(1) - do i2=1,na - cglobal(i2,1)=vred*cglobal(i2,1) - end do - - halfa=angles(1)*dgrrdn - hbeta=angles(2)*dgrrdn - hgamma=angles(3)*dgrrdn - sinalf=sin(halfa) - cosalf=cos(halfa) - sinbet=sin(hbeta) - cosbet=cos(hbeta) - cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet) - if (cosphi.gt.1.0) cosphi=1.0 - sinphi=sqrt(one-cosphi*cosphi) - tm11=axiss(1)*sinbet*sinphi - tm21=axiss(1)*sinbet*cosphi - tm31=axiss(1)*cosbet - tm22=axiss(2)*sinalf - tm32=axiss(2)*cosalf - tm33=axiss(3) - kx=int(2.0*swb/tm11) - ky=int(2.0*swb/tm22) - kz=int(2.0*swb/tm33) - ibity=2 - irecog=1 - end if - - if (qhulp(1:7).eq.'VCHANGY') then - read (qhulp(8:60),*)vvol - vred=vvol - iexco=1 - na=naold - qmol=qmol - do i1=1,3 - axiss(i1)=axis(i1) - angles(i1)=angle(i1) - do i2=1,na - cglobal(i2,i1)=cglobal(i2,i1) - end do - end do - - axiss(2)=vred*axiss(2) - do i2=1,na - cglobal(i2,2)=vred*cglobal(i2,2) - end do - - halfa=angles(1)*dgrrdn - hbeta=angles(2)*dgrrdn - hgamma=angles(3)*dgrrdn - sinalf=sin(halfa) - cosalf=cos(halfa) - sinbet=sin(hbeta) - cosbet=cos(hbeta) - cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet) - if (cosphi.gt.1.0) cosphi=1.0 - sinphi=sqrt(one-cosphi*cosphi) - tm11=axiss(1)*sinbet*sinphi - tm21=axiss(1)*sinbet*cosphi - tm31=axiss(1)*cosbet - tm22=axiss(2)*sinalf - tm32=axiss(2)*cosalf - tm33=axiss(3) - kx=int(2.0*swb/tm11) - ky=int(2.0*swb/tm22) - kz=int(2.0*swb/tm33) - ibity=2 - irecog=1 - end if - - if (qhulp(1:7).eq.'VCHANGZ') then - read (qhulp(8:60),*)vvol - vred=vvol - iexco=1 - na=naold - qmol=qmol - - do i1=1,3 - axiss(i1)=axis(i1) - angles(i1)=angle(i1) - do i2=1,na - cglobal(i2,i1)=cglobal(i2,i1) - end do - end do - - axiss(3)=vred*axiss(3) - do i2=1,na - cglobal(i2,3)=vred*cglobal(i2,3) - end do - - halfa=angles(1)*dgrrdn - hbeta=angles(2)*dgrrdn - hgamma=angles(3)*dgrrdn - sinalf=sin(halfa) - cosalf=cos(halfa) - sinbet=sin(hbeta) - cosbet=cos(hbeta) - cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet) - if (cosphi.gt.1.0) cosphi=1.0 - sinphi=sqrt(one-cosphi*cosphi) - tm11=axiss(1)*sinbet*sinphi - tm21=axiss(1)*sinbet*cosphi - tm31=axiss(1)*cosbet - tm22=axiss(2)*sinalf - tm32=axiss(2)*cosalf - tm33=axiss(3) - kx=int(2.0*swb/tm11) - ky=int(2.0*swb/tm22) - kz=int(2.0*swb/tm33) - ibity=2 - irecog=1 - end if - - if (qhulp(1:6).eq.'CRYSTX') then - read (qhulp,'(8x,6f11.5)',end=46,err=46)axiss(1), - $axiss(2),axiss(3),angles(1),angles(2),angles(3) - kx=0 - ky=0 - kz=0 - halfa=angles(1)*dgrrdn - hbeta=angles(2)*dgrrdn - hgamma=angles(3)*dgrrdn - sinalf=sin(halfa) - cosalf=cos(halfa) - sinbet=sin(hbeta) - cosbet=cos(hbeta) - cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet) - if (cosphi.gt.1.0) cosphi=1.0 - sinphi=sqrt(one-cosphi*cosphi) - tm11=axiss(1)*sinbet*sinphi - tm21=axiss(1)*sinbet*cosphi - tm31=axiss(1)*cosbet - tm22=axiss(2)*sinalf - tm32=axiss(2)*cosalf - tm33=axiss(3) - kx=int(2.0*swb/tm11) - ky=int(2.0*swb/tm22) - kz=int(2.0*swb/tm33) - qr='F' - if (nmmax.eq.1.and.nmmaxold.gt.1) qr='5' - if (icell.eq.0.and.icellold.gt.0) qr='Y' - ibity=2 - irecog=1 - end if - - if (qhulp(1:6).eq.'PERIOD') then - read (qhulp,'(7x,i3)',end=46,err=46)iperiod - irecog=1 - end if - - if (qhulp(1:4).eq.'AXES') then - read (qhulp,'(7x,a3)',end=46,err=46)qbgfaxes - irecog=1 - end if - - if (qhulp(1:6).eq.'SGNAME') then - read (qhulp,'(7x,a3)',end=46,err=46)qbgfsgn - irecog=1 - end if - -* if (qhulp(1:5).eq.'CELLS') then -* read (qhulp,'(7x,*)',end=40,err=40)kx,ky,kz -* irecog=1 -* end if - - if (qhulp(1:6).eq.'HETATM') then - if (ibgfversion.lt.400) then - read (qhulp, - $'(7x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)' - $,end=40,err=40) - $ir,qlabel(na+1),qresi1(na+1),qresi2(na+1),qresi3(na+1), - $cglobal(na+1,1),cglobal(na+1,2), - $cglobal(na+1,3),qffty(na+1),ibgr1(na+1),ibgr2(na+1), - $chgglobal(na+1) - else - stop 'Unsupported Biograf-version' - end if - qlabhulp=qlabel(na+1) - if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:5) - if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:4) - if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:3) - if (qlabhulp(1:1).eq.'C ') qa(na+1)='C ' - if (qlabhulp(1:2).eq.'Ca') qa(na+1)='Ca' - if (qlabhulp(1:2).eq.'Cl') qa(na+1)='Cl' - if (qlabhulp(1:2).eq.'Cu') qa(na+1)='Cu' - if (qlabhulp(1:2).eq.'Co') qa(na+1)='Co' - if (qlabhulp(1:1).eq.'H ') qa(na+1)='H ' - if (qlabhulp(1:2).eq.'He') qa(na+1)='He' - if (qlabhulp(1:1).eq.'N ') qa(na+1)='N ' - if (qlabhulp(1:2).eq.'Ni') qa(na+1)='Ni' - if (qlabhulp(1:1).eq.'O ') qa(na+1)='O ' - if (qlabhulp(1:1).eq.'B ') qa(na+1)='B ' - if (qlabhulp(1:1).eq.'F ') qa(na+1)='F ' - if (qlabhulp(1:2).eq.'Fe') qa(na+1)='Fe' - if (qlabhulp(1:1).eq.'P ') qa(na+1)='P ' - if (qlabhulp(1:1).eq.'S ') qa(na+1)='S ' - if (qlabhulp(1:1).eq.'Y ') qa(na+1)='Y ' - if (qlabhulp(1:2).eq.'Al ') qa(na+1)='Al' - if (qlabhulp(1:2).eq.'Au ') qa(na+1)='Au' - if (qlabhulp(1:2).eq.'Si') qa(na+1)='Si' - if (qlabhulp(1:2).eq.'Pt') qa(na+1)='Pt' - if (qlabhulp(1:2).eq.'Mo') qa(na+1)='Mo' - if (qlabhulp(1:2).eq.'Mg') qa(na+1)='Mg' - if (qlabhulp(1:2).eq.'Ar') qa(na+1)='Ar' - if (qlabhulp(1:2).eq.'Zr') qa(na+1)='Zr' - if (qlabhulp(1:2).eq.'Ti') qa(na+1)='Ti' - if (qlabhulp(1:2).eq.'Ru') qa(na+1)='Ru' - if (qlabhulp(1:2).eq.'Ba') qa(na+1)='Ba' - if (qlabhulp(1:2).eq.'Bi') qa(na+1)='Bi' - if (qlabhulp(1:2).eq.'Li') qa(na+1)='Li' - if (qlabhulp(1:2).eq.'V ') qa(na+1)='V ' - if (qlabhulp(1:2).eq.'X ') qa(na+1)='X ' - na=na+1 - if (na.gt.nattot) then - write (*,*)'Number of atoms:read ',na - write (*,*)'Maximum number of atoms: ',nattot - stop - $'Maximum number of atoms exceeded; increase nattot in cbka.blk' - end if - irecog=1 - end if - - if (qhulp(1:6).eq.'RUTYPE') then !run-type identifiers - irecrun=0 - read (qhulp,'(7x,a40)',end=46,err=46)qruid - - if (qruid(1:10).eq.'NORMAL RUN') then - iruid=0 - irecrun=1 - end if - - if (qruid(1:14).eq.'HIGH PRECISION') then - endpo=endpo/25 - nmmax=nmmax*5 - qr='D' - iruid=1 - irecrun=1 - end if - - if (qruid(1:13).eq.'LOW PRECISION') then - nmmax=nmmax/10 - qr='H' - iruid=1 - irecrun=1 - end if - - if (qruid(1:12).eq.'SINGLE POINT') then - iruid=1 - nmmax=1 - qr='1' - if (ibity.eq.2) qr='5' - irecrun=1 - end if - - if (qruid(1:11).eq.'NO CELL OPT') then - iruid=1 - icell=0 - if (ibity.eq.2) qr='Y' - irecrun=1 - end if - - if (qruid(1:8).eq.'CELL OPT') then - iruid=1 - icell=1 - iexco=0 !Override from VCHANGE - read (qruid,'(8x,i6)',end=46,err=46)ncellopt - if (ncellopt.eq.2) icell=2 !cell optimisation during energy minimisation - if (ncellopt.eq.3) icelo2=4 !c/a optimisation - if (ncellopt.eq.4) icelo2=1 !only a optimisation - if (ncellopt.eq.5) icelo2=2 !only b optimisation - if (ncellopt.eq.6) icelo2=3 !only c optimisation - if (ncellopt.eq.7) then - icelo2=4 !c/a optimisation - icell=2 !cell optimisation during energy minimisation - end if - if (ibity.eq.2) qr='F' - irecrun=1 - end if - - if (qruid(1:6).eq.'MAXMOV') then - iruid=1 - read (qruid,'(6x,i6)',end=46,err=46)nfc - irecrun=1 - end if - - if (qruid(1:4).eq.'REDO') then - iruid=1 - read (qruid,'(4x,i6)',end=46,err=46)iredo - irecrun=1 - end if - - if (qruid(1:5).eq.'MAXIT') then - iruid=1 - read (qruid,'(6x,i6)',end=46,err=46)nmmax - if (qruid(14:18).eq.'ENDPO') then - read (qruid,'(18x,f6.3)',end=46,err=46)endpo - end if - irecrun=1 - end if - if (qruid(1:5).eq.'ENDPO') then - iruid=1 - read (qruid,'(6x,f6.3)',end=46,err=46)endpo - irecrun=1 - end if - - if (qruid(1:9).eq.'CHARGEMET') then - iruid=1 - read (qruid,'(9x,i6)',end=46,err=46)ncha - irecrun=1 - end if - - if (irecrun.eq.0) then - write (*,*)'Warning: ignored RUTYPE identifier ',qruid(1:12) - end if - - irecog=1 - end if - - if (qhulp(1:14).eq.'BOND RESTRAINT') then - nrestra=nrestra+1 - istart=15 - call stranal(istart,iend,vout,iout,1) - irstra(nrestra,1)=iout - istart=iend - call stranal(istart,iend,vout,iout,1) - irstra(nrestra,2)=iout - istart=iend - call stranal(istart,iend,vout,iout,1) - rrstra(nrestra)=vout - istart=iend - call stranal(istart,iend,vout,iout,1) - vkrstr(nrestra)=vout - istart=iend - call stranal(istart,iend,vout,iout,1) - vkrst2(nrestra)=vout - istart=iend - call stranal(istart,iend,vout,iout,1) - rrcha(nrestra)=vout - istart=iend - call stranal(istart,iend,vout,iout,1) - itstart(nrestra)=iout - istart=iend - call stranal(istart,iend,vout,iout,1) - itend(nrestra)=iout - istart=iend -* read (qhulp,'(15x,2i4,f8.4,f8.2,f8.5,f10.7)',end=46,err=46) -* $irstra(nrestra,1),irstra(nrestra,2),rrstra(nrestra), -* $vkrstr(nrestra),vkrst2(nrestra),rrcha(nrestra) - qr='R' - irecog=1 - end if - - if (qhulp(1:15).eq.'ANGLE RESTRAINT') then - nrestrav=nrestrav+1 - read (qhulp,'(16x,3i4,2f8.2,f8.4,f9.6)',end=46,err=46) - $irstrav(nrestrav,1),irstrav(nrestrav,2),irstrav(nrestrav,3), - $vrstra(nrestrav),vkrv(nrestrav),vkr2v(nrestrav), - $rvcha(nrestrav) - qr='V' - irecog=1 - end if - - if (qhulp(1:17).eq.'TORSION RESTRAINT') then - nrestrat=nrestrat+1 - read (qhulp,'(18x,4i4,2f8.2,f8.4,f9.6)',end=46,err=46) - $irstrat(nrestrat,1),irstrat(nrestrat,2),irstrat(nrestrat,3), - $irstrat(nrestrat,4),trstra(nrestrat),vkrt(nrestrat), - $vkr2t(nrestrat),rtcha(nrestrat) - qr='T' - irecog=1 - end if - - if (qhulp(1:16).eq.'MASCEN RESTRAINT') then - nrestram=nrestram+1 - istart=17 - call stranal(istart,iend,vout,iout,1) - istart=iend - irstram(nrestram,1)=0 - if (qstrana2.eq.'x') irstram(nrestram,1)=1 - if (qstrana2.eq.'y') irstram(nrestram,1)=2 - if (qstrana2.eq.'z') irstram(nrestram,1)=3 - if (qstrana2.eq.'p') irstram(nrestram,1)=4 !fixed center of mass - if (irstram(nrestram,1).eq.0) - $stop 'Error in mass centre restraint' - call stranal(istart,iend,vout,iout,1) - istart=iend - irstram(nrestram,2)=iout - call stranal(istart,iend,vout,iout,1) - istart=iend - irstram(nrestram,3)=iout - call stranal(istart,iend,vout,iout,1) - istart=iend - rmstra1(nrestram)=vout - call stranal(istart,iend,vout,iout,1) - istart=iend - if (irstram(nrestram,1).le.3) irstram(nrestram,4)=iout - if (irstram(nrestram,1).eq.4) rmstra2(nrestram)=vout - call stranal(istart,iend,vout,iout,1) - istart=iend - if (irstram(nrestram,1).le.3) irstram(nrestram,5)=iout - if (irstram(nrestram,1).eq.4) rmstra3(nrestram)=vout - call stranal(istart,iend,vout,iout,1) - istart=iend - if (irstram(nrestram,1).le.3) rmstra2(nrestram)=vout - call stranal(istart,iend,vout,iout,1) - istart=iend - if (irstram(nrestram,1).le.3) rmstra3(nrestram)=vout - call stranal(istart,iend,vout,iout,1) - istart=iend - if (irstram(nrestram,1).le.3) rmcha(nrestram)=vout - irecog=1 - end if - - if (qhulp(1:9).eq.'MOLCHARGE') then - nmcharge=nmcharge+1 - istart=10 - call stranal(istart,iend,vout,iout,1) - istart=iend - iat1mc(nmcharge)=iout - call stranal(istart,iend,vout,iout,1) - istart=iend - iat2mc(nmcharge)=iout - call stranal(istart,iend,vout,iout,1) - istart=iend - vmcha(nmcharge)=vout - irecog=1 - end if - - if (qhulp(1:8).eq.'FIXATOMS') then - istart=9 - call stranal(istart,iend,vout,iout,1) - if1=iout - istart=iend - call stranal(istart,iend,vout,iout,1) - if2=iout - do i12=if1,if2 - imove(i12)=0 - end do - irecog=1 - end if - - if (qhulp(1:11).eq.'UNIT ENERGY') then - eenconv=zero - read (qhulp,'(14x,a5)',end=46,err=46)quen - if (quen.eq.'eV') eenconv=23.0408 - if (quen.eq.'EV') eenconv=23.0408 - if (quen.eq.'ev') eenconv=23.0408 - if (quen.eq.'h') eenconv=627.5 - if (quen.eq.'H') eenconv=627.5 - if (quen.eq.'kcal') eenconv=1.0 - if (quen.eq.'kCal') eenconv=1.0 - if (quen.eq.'KCAL') eenconv=1.0 - if (eenconv.eq.zero) then - write (*,*)quen,': unknown energy unit; assuming kcal/mol' - eenconv=1.0 - end if - irecog=1 - end if - - if (qhulp(1:6).eq.'ENERGY') then - read (qhulp(7:80),*,end=46,err=46)enmol - ienread=1 - irecog=1 - end if - - if (qhulp(1:6).eq.'GEOUPD') then - icgeopt(nprob)=0 - icgeo=0 - irecog=1 - end if - - if (qhulp(1:9).eq.'NO GEOUPD') then - icgeopt(nprob)=1 - icgeo=1 - irecog=1 - end if - - if (qhulp(1:9).eq.'FREQUENCY') then - ifreqset(nprob)=1 - ifreq=1 - irecog=1 - end if - -* if (qhulp(1:5).eq.'FORCE') then -* read (qhulp(6:80),*,end=46,err=46)formol -* ienread=1 -* irecog=1 -* end if - - if (qhulp(1:6).eq.'FFIELD') goto 30 - if (qhulp(1:6).eq.'CONECT') goto 30 - if (qhulp(1:5).eq.'ORDER') goto 30 - if (qhulp(1:1).eq.'#') goto 30 - if (qhulp(1:3).eq.'END') goto 45 - - if (irecog.eq.0) then - write (*,*)'Warning: ignored line starting with: ',qhulp(1:10) - end if - - goto 30 - - 40 write (*,*)'Error on line ',iline+1,' of Biograf-input' - stop - 45 read (3,*,err=46,end=46) - 46 continue - if (ienread.eq.1) then - if (eenconv.eq.zero) then - write (*,*)'No energy unit given; assuming kcal/mol' - eenconv=1.0 - end if - enmol=enmol*eenconv !Convert energies to kcal/mol - end if - - namov=0 !calculate number of moving atoms - do i1=1,na - if (imove(i1).eq.1) namov=namov+1 - end do - - if (imodfile.eq.1) close (3) - return - 900 iendf=1 - return - end -************************************************************************ -************************************************************************ - - subroutine readpdb (iendf) - -************************************************************************ -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkqa.blk" -#include "control.blk" -#include "opt.blk" -#include "small.blk" -#include "cbksrtbon1.blk" - character*200 qhulp -********************************************************************** -* * -* Read in .pdb-geometry * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In readpdb' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - iendf=1 - qmol='pdb_in' - 5 read (3,'(a200)',end=10,err=900) qhulp - qstrana1(1:200)=qhulp - istart=1 - call stranal(istart,iend,vout,iout,1) - istart=iend - - if (qstrana2(1:6).eq.'HEADER') then - call stranal(istart,iend,vout,iout,1) - istart=iend - qmol=qstrana2(1:20) - end if - - if (qstrana2(1:6).eq.'HETATM'.or.qstrana2(1:4).eq.'ATOM') then - call stranal(istart,iend,vout,iout,1) - istart=iend - call stranal(istart,iend,vout,iout,1) - istart=iend - qa(na+1)=qstrana2(1:2) - call stranal(istart,iend,vout,iout,1) - istart=iend - call stranal(istart,iend,vout,iout,1) - istart=iend - call stranal(istart,iend,vout,iout,1) - istart=iend - c(na+1,1)=vout - call stranal(istart,iend,vout,iout,1) - istart=iend - c(na+1,2)=vout - call stranal(istart,iend,vout,iout,1) - istart=iend - c(na+1,3)=vout - na=na+1 - end if - - if (qstrana2(1:3).eq.'END'.or.qstrana2(2:4).eq.'END') then - iendf=0 - goto 10 - end if - - goto 5 - 10 continue - return - 900 write (*,*)'Error reading in .pdb-format' - stop 'Error reading in .pdb-format' - end -************************************************************************ -************************************************************************ - - subroutine readtreg - -************************************************************************ -#include "cbka.blk" -#include "cbktregime.blk" -#include "control.blk" -#include "small.blk" - dimension isumattreg(mtreg) - character*200 qrom -********************************************************************** -* * -* Read in temperature regime * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In readtreg' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - ntrc=0 - open (19,file='tregime.in',status='old',err=60) - 10 read (19,'(a200)',end=50,err=900)qrom - qstrana1(1:200)=qrom - if (qrom(1:1).eq.'#') goto 10 - istart=1 - ntrc=ntrc+1 - if (ntrc.gt.mtreg) then - write (*,*)'Too many temperature regimes in tregime.in;', - $' inrease mtreg in cbka.blk' - stop 'Too many temperature regimes in tregime.in' - end if - call stranal(istart,iend,vout,iout,1) - nittc(ntrc)=iout - istart=iend - - if (ntrc.gt.1) then - if (nittc(ntrc).lt.nittc(ntrc-1)) then - ntrc=ntrc-1 - write (*,*)'Warning: wrong order or empty line in tregime.in' - write (*,*)'Ignored lines below iteration:',nittc(ntrc) - goto 50 - end if - end if - - call stranal(istart,iend,vout,iout,1) - nntreg(ntrc)=iout - if (nntreg(ntrc).gt.mtzone) then - write (*,*)'Too many temperature zones in tregime.in;', - $' inrease mtzone in cbka.blk' - stop 'Too many temperature zones in tregime.in' - end if - istart=iend - isumattreg(ntrc)=0 - do i1=1,nntreg(ntrc) - call stranal(istart,iend,vout,iout,1) - ia1treg(ntrc,i1)=iout - istart=iend - call stranal(istart,iend,vout,iout,1) - ia2treg(ntrc,i1)=iout - istart=iend - isumattreg(ntrc)=isumattreg(ntrc)+1+ia2treg(ntrc,i1)- - $ia1treg(ntrc,i1) - call stranal(istart,iend,vout,iout,1) - tsettreg(ntrc,i1)=vout - istart=iend - call stranal(istart,iend,vout,iout,1) - tdamptreg(ntrc,i1)=vout - istart=iend - call stranal(istart,iend,vout,iout,1) - dttreg(ntrc,i1)=vout - istart=iend - end do - goto 10 - 50 continue - close (19) - 60 continue -********************************************************************** -* * -* Check consistency temperature programs in tregime.in * -* * -********************************************************************** - if (ntrc.gt.0) then - do i1=1,ntrc - if (isumattreg(i1).ne.na) then - write (*,*)'Inconsistency in temperature regime nr.',i1 - write (*,*)'Number of atoms defined in tregime.in:', - $isumattreg(i1) - write (*,*)'Number of atoms in system:',na - stop 'Inconsistency in tregime.in' - end if - end do - end if - - return - 900 stop 'Error reading tregime.in' - end -************************************************************************ -************************************************************************ - - subroutine readvreg - -************************************************************************ -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkvregime.blk" -#include "control.blk" - character*200 qrom -********************************************************************** -* * -* Read in volume regime * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In readvreg' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - nvrc=0 - open (19,file='vregime.in',status='old',err=60) - 10 read (19,'(a200)',end=50,err=900)qrom - qstrana1(1:200)=qrom - if (qrom(1:1).eq.'#') goto 10 - istart=1 - nvrc=nvrc+1 - if (nvrc.gt.mvreg) then - write (*,*)'Too many volume regimes in vregime.in;', - $' inrease mvreg in cbka.blk' - stop 'Too many volume regimes in vregime.in' - end if - - call stranal(istart,iend,vout,iout,1) - nitvc(nvrc)=iout - istart=iend - - if (nvrc.gt.1) then - if (nitvc(nvrc).lt.nitvc(nvrc-1)) then - nvrc=nvrc-1 - write (*,*)'Warning: wrong order or empty line in vregime.in' - write (*,*)'Ignored lines below iteration:',nitvc(nvrc) - goto 50 - end if - end if - - call stranal(istart,iend,vout,iout,1) - nnvreg(nvrc)=iout - if (nnvreg(nvrc).gt.mvzone) then - write (*,*)'Too many volume regimes in vregime.in;', - $' inrease mvzone in cbka.blk' - stop 'Too many volume zones in vregime.in' - end if - istart=iend - do i1=1,nnvreg(nvrc) - call stranal(istart,iend,vout,iout,1) - if (qstrana2(1:1).ne.'a'.and.qstrana2(1:1).ne.'b'.and. - $qstrana2(1:1).ne.'c'.and.qstrana2(1:4).ne.'alfa'.and. - $qstrana2(1:4).ne.'beta'.and.qstrana2(1:5).ne.'gamma') then - write (*,*)qstrana2 - write (*,*)'Invalid cell parameter type in vregime.in ;', - $' use a,b,c,alfa,beta or gamma' - stop 'Invalid cell parameter type in vregime.in' - end if - qvtype(nvrc,i1)=qstrana2 - istart=iend - call stranal(istart,iend,vout,iout,1) - dvvreg(nvrc,i1)=vout - istart=iend - call stranal(istart,iend,vout,iout,1) - ivsca(nvrc,i1)=1 - if (qstrana2(1:1).eq.'n') ivsca(nvrc,i1)=0 - istart=iend - end do - goto 10 - 50 continue - close (19) - 60 continue - return - 900 stop 'Error reading vregime.in' - end -************************************************************************ -************************************************************************ - - subroutine readereg - -************************************************************************ -#include "cbka.blk" -#include "cbkeregime.blk" -#include "control.blk" - character*200 qrom -********************************************************************** -* * -* Read in electric field regime * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In readereg' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - nerc=0 - open (19,file='eregime.in',status='old',err=60) - 10 read (19,'(a200)',end=50,err=900)qrom - qstrana1(1:200)=qrom - if (qrom(1:1).eq.'#') goto 10 - istart=1 - nerc=nerc+1 - if (nerc.gt.mereg) then - write (*,*)'Too many electric field regimes in eregime.in;', - $' inrease mereg in cbka.blk' - stop 'Too many electric field regimes in eregime.in' - end if - call stranal(istart,iend,vout,iout,1) - nitec(nerc)=iout - - if (nerc.gt.1) then - if (nitec(nerc).lt.nitec(nerc-1)) then - nerc=nerc-1 - write (*,*)'Warning: wrong order or empty line in eregime.in' - write (*,*)'Ignored lines below iteration:',nitec(nerc) - goto 50 - end if - end if - - istart=iend - call stranal(istart,iend,vout,iout,1) - nnereg(nerc)=iout - if (nnereg(nerc).gt.mezone) then - write (*,*)'Too many electric field zones in eregime.in;', - $' inrease mezone in cbka.blk' - stop 'Too many electric field zones in vregime.in' - end if - istart=iend - do i1=1,nnereg(nerc) - call stranal(istart,iend,vout,iout,1) - if (qstrana2(1:1).ne.'x'.and.qstrana2(1:1).ne.'y'.and. - $qstrana2(1:1).ne.'z') then - write (*,*)qstrana2 - write (*,*)'Invalid field direction in eregime.in ;', - $' use x,y or z' - stop 'Invalid field direction in eregime.in' - end if - qetype(nerc,i1)=qstrana2 - istart=iend - call stranal(istart,iend,vout,iout,1) - ereg(nerc,i1)=vout - istart=iend - end do - goto 10 - 50 continue - close (19) - 60 continue - return - 900 stop 'Error reading vregime.in' - end -************************************************************************ -************************************************************************ - - subroutine readaddmol - -************************************************************************ -#include "cbka.blk" -#include "cbkatomcoord.blk" -#include "cbkc.blk" -#include "cbkff.blk" -#include "cbkh.blk" -#include "control.blk" - character*80 qromb - character*200 qhulp - character*5 qlabhulp -********************************************************************** -* * -* Read in molecule coordinates. This molecule will be added to * -* the system at regular intervals * -* Accepts only .bgf-format * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In readaddmol' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if -********************************************************************** -* * -* Set default values * -* * -********************************************************************** - iaddfreq=-1 !frequency of molecule addition; <0: no addition - xadd=-9000.0 !x-coordinate for added molecule; <-5000.0: random - yadd=-9000.0 !y-coordinate for added molecule; <-5000.0: random - zadd=-9000.0 !z-coordinate for added molecule; <-5000.0: random - iveladd=1 !1: random initial velocities; 2: read in velocities - !from addmol.vel - addist=-1.00 !Minimum distance between added molecule and rest - !of system. < 0.0: do not check - nadattempt=10 !Number of attempts at adding the molecule - taddmol=-1.0 !Temperature added molecule. <0.0: system temperature - open (19,file='addmol.bgf',status='old',err=60) - read (19,'(a40)',end=900,err=900)qromb - if (qromb(1:6).ne.'BIOGRF') then - write (*,*)'addmol.bgf should start with BIOGRF' - stop 'addmol.bgf should start with BIOGRF' - end if - naa=0 - iline=0 - 30 read (19,'(a200)',end=900,err=900)qhulp - irecog=0 - iline=iline+1 - - if (qhulp(1:6).eq.'DESCRP') then - irecog=1 - end if - - if (qhulp(1:6).eq.'FORMAT') then - irecog=1 - end if - - if (qhulp(1:6).eq.'REMARK') then - irecog=1 - end if - - if (qhulp(1:6).eq.'HETATM') then - irecog=1 - read (qhulp,'(7x,i5,1x,a5,1x,3x,1x,1x,1x,5x,3f10.5)' - $,end=900,err=900) - $ir,qlabhulp,cadd(naa+1,1),cadd(naa+1,2),cadd(naa+1,3) - if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:5) - if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:4) - if (qlabhulp(1:1).eq.' ') qlabhulp=qlabhulp(2:3) - if (qlabhulp(1:1).eq.'C ') qadd(naa+1)='C ' - if (qlabhulp(1:2).eq.'Ca') qadd(naa+1)='Ca' - if (qlabhulp(1:2).eq.'Cl') qadd(naa+1)='Cl' - if (qlabhulp(1:2).eq.'Cu') qadd(naa+1)='Cu' - if (qlabhulp(1:2).eq.'Co') qadd(naa+1)='Co' - if (qlabhulp(1:1).eq.'H ') qadd(naa+1)='H ' - if (qlabhulp(1:2).eq.'He') qadd(naa+1)='He' - if (qlabhulp(1:1).eq.'N ') qadd(naa+1)='N ' - if (qlabhulp(1:2).eq.'Ni') qadd(naa+1)='Ni' - if (qlabhulp(1:1).eq.'O ') qadd(naa+1)='O ' - if (qlabhulp(1:1).eq.'B ') qadd(naa+1)='B ' - if (qlabhulp(1:1).eq.'F ') qadd(naa+1)='F ' - if (qlabhulp(1:2).eq.'Fe') qadd(naa+1)='Fe' - if (qlabhulp(1:1).eq.'P ') qadd(naa+1)='P ' - if (qlabhulp(1:1).eq.'S ') qadd(naa+1)='S ' - if (qlabhulp(1:1).eq.'Y ') qadd(naa+1)='Y ' - if (qlabhulp(1:2).eq.'Al') qadd(naa+1)='Al' - if (qlabhulp(1:2).eq.'Au') qadd(naa+1)='Au' - if (qlabhulp(1:2).eq.'Si') qadd(naa+1)='Si' - if (qlabhulp(1:2).eq.'Pt') qadd(naa+1)='Pt' - if (qlabhulp(1:2).eq.'Mo') qadd(naa+1)='Mo' - if (qlabhulp(1:2).eq.'Mg') qadd(naa+1)='Mg' - if (qlabhulp(1:2).eq.'Ar') qadd(naa+1)='Ar' - if (qlabhulp(1:2).eq.'Zr') qadd(naa+1)='Zr' - if (qlabhulp(1:2).eq.'Ba') qadd(naa+1)='Ba' - if (qlabhulp(1:2).eq.'X ') qadd(naa+1)='X ' - ityadd(naa+1)=0 - do i1=1,nso !Find force field type - if (qadd(naa+1).eq.qas(i1)) ityadd(naa+1)=i1 - end do - if (ityadd(naa+1).eq.0) then - write (*,*) 'Unknown atom type:',qadd(naa+1) - stop 'Unknown atom type' - end if - naa=naa+1 - end if - - if (qhulp(1:7).eq.'FREQADD') then - irecog=1 - read (qhulp,'(8x,i6)',end=900,err=900) iaddfreq - end if - - if (qhulp(1:6).eq.'VELADD') then - irecog=1 - read (qhulp,'(8x,i6)',end=900,err=900) iveladd - end if - - if (qhulp(1:6).eq.'STARTX') then - irecog=1 - read (qhulp,'(7x,f8.2)',end=900,err=900) xadd - end if - - if (qhulp(1:6).eq.'STARTY') then - irecog=1 - read (qhulp,'(7x,f8.2)',end=900,err=900) yadd - end if - - if (qhulp(1:6).eq.'STARTZ') then - irecog=1 - read (qhulp,'(7x,f8.2)',end=900,err=900) zadd - end if - - if (qhulp(1:6).eq.'ADDIST') then - irecog=1 - read (qhulp,'(7x,f8.2)',end=900,err=900) addist - end if - - if (qhulp(1:8).eq.'NATTEMPT') then - irecog=1 - read (qhulp,'(9x,i6)',end=900,err=900) nadattempt - end if - - if (qhulp(1:7).eq.'TADDMOL') then - irecog=1 - read (qhulp,'(8x,f8.2)',end=900,err=900) taddmol - end if - - if (qhulp(1:6).eq.'FFIELD') goto 30 - if (qhulp(1:6).eq.'CONECT') goto 30 - if (qhulp(1:5).eq.'ORDER') goto 30 - if (qhulp(1:1).eq.'#') goto 30 - if (qhulp(1:3).eq.'END') goto 45 - - if (irecog.eq.0) then - write (*,*)'Warning: ignored line starting with: ',qhulp(1:10) - end if - - goto 30 - - 45 continue - close (19) - if (iveladd.eq.2) then - open (19,file='addmol.vel',status='old',err=800) - read (19,*) - read (19,'(3d24.15)',err=850,end=850) - $((veladd(j,i),j=1,3),i=1,naa) - close (19) - end if -************************************************************************ -* * -* Place molecule at origin * -* * -************************************************************************ - ccx=0.0 - ccy=0.0 - ccz=0.0 - do i1=1,naa - ccx=ccx+cadd(i1,1)/float(naa) - ccy=ccy+cadd(i1,2)/float(naa) - ccz=ccz+cadd(i1,3)/float(naa) - end do - do i1=1,naa - cadd(i1,1)=cadd(i1,1)-ccx - cadd(i1,2)=cadd(i1,2)-ccy - cadd(i1,3)=cadd(i1,3)-ccz - end do - - 60 continue - return - 800 stop 'Error opening addmol.vel' - 850 stop 'Error or end of file reading addmol.vel' - 900 write (*,*)'Error or end-of-file reading addmol.bgf on line:', - $iline - return - end -************************************************************************ -********************************************************************** - - subroutine writegeo(nunit1) - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkconst.blk" -#include "cbkqa.blk" -#include "cbkrestr.blk" -#include "cbktregime.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "opt.blk" -#include "small.blk" -#include "cbksrtbon1.blk" -#include "cbkinit.blk" -********************************************************************** -* * -* Copy new geometries to unit nunit1 * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In writegeo' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - if (axiss(1).lt.zero) then - if (nrestra.eq.0.and.nrestrat.eq.0.and. - $nrestrav.eq.0) - $write (nunit1,300)qr,qmol - if (nrestra.gt.0) write (nunit1,301)qr, - $rrstra(1),qmol - if (nrestrav.gt.0) write (nunit1,301)qr, - $vrstra(1),qmol - if (nrestrat.gt.0) write (nunit1,301)qr, - $trstra(1),qmol - else - write (nunit1,310)qr,qmol - write (nunit1,320)axiss(1),axiss(2),axiss(3) - write (nunit1,320)angles(1),angles(2),angles(3) - end if - do i1=1,na - if (nbiolab.ne.1) write (nunit1,400)i1,qa(i1),(c(i1,i2),i2=1,3) - if (nbiolab.eq.1) write (nunit1,401)i1,qa(i1),(c(i1,i2),i2=1,3) !Delphi-format - end do - if (nbiolab.ne.1) write (nunit1,*) - - return - - 300 format (2x,a1,1x,a60) - 301 format (2x,a1,1x,f6.2,a60) - 310 format (2x,a1,1x,a60) - 320 format (3f10.4) - 400 format (i4,1x,a2,3x,3(d21.14,1x),1x,a5,1x,i5) - 401 format (i3,2x,a2,3x,3(d21.14,1x),1x,a5,1x,i5) - end -********************************************************************** -********************************************************************** - - subroutine writebgf(nunit1) - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkcha.blk" -#include "cbkcharmol.blk" -#include "cbkconst.blk" -#include "cbkenergies.blk" -#include "cbkia.blk" -#include "cbkimove.blk" -#include "cbkinit.blk" -#include "cbkqa.blk" -#include "cbkrestr.blk" -#include "cbktregime.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "opt.blk" -#include "cbksrtbon1.blk" -#include "small.blk" - - dimension qdir(3) - character*2 qt - character*1 qdir -********************************************************************** -* * -* Copy new Biograf-geometries to unit nunit1 * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In newbgf' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - irom=1 - qdir(1)='x' - qdir(2)='y' - qdir(3)='z' - ibgfversion=200 - if (ibity.eq.1) write (nunit1,1500)ibgfversion - if (ibity.eq.2) write (nunit1,1600)ibgfversion -* if (qr.ne.'F'.and.qr.ne.'5'.and.qr.ne.'Y') -* $write (nunit1,1500)ibgfversion -* if (qr.eq.'F'.or.qr.eq.'5'.or.qr.eq.'Y') -* $write (nunit1,1600)ibgfversion - write (nunit1,1700)qmol -* write (nunit1,1700)qkeyw(nprob) - do i1=1,iremark - write (nunit1,1800)qremark(i1) - end do - qruid='NORMAL RUN' - if (iruid.eq.0) then - write (nunit1,2000) - else - if (abs(endpo-endpoold).gt.1e-5) write (nunit1,2010)endpo - if (nmmax.ne.nmmaxold) write (nunit1,2020)nmmax - if (nfc.ne.nfcold) write (nunit1,2030)nfc - if (ncha.ne.nchaold) write (nunit1,2036)ncha - if (iredo.gt.1) write (nunit1,2035)iredo - if (icell.ne.icellold) then - if (icell.eq.0) write (nunit1,2033) - if (icell.gt.0) write (nunit1,2034)ncellopt - end if - end if - if (iexco.ne.0.and.nsurp.gt.0) then - write (nunit1,2040)vvol - write (nunit1,3500) - write (nunit1,*) - return - end if - if (nmcharge.gt.0) then - do i3=1,nmcharge - write (nunit1,2050)iat1mc(i3),iat2mc(i3),vmcha(i3) - end do - end if - - ims=0 - do i1=1,na - if (ims.eq.0.and.imove(i1).eq.0) then - if1=i1 - ims=1 - end if - if (ims.eq.1.and.imove(i1).eq.1) then - write (nunit1,2060)if1,i1-1 - ims=0 - end if - end do - if (ims.eq.1) then - write (nunit1,2060)if1,na - end if - -* if (qr.eq.'F'.or.qr.eq.'5'.or.qr.eq.'Y') - if (ibity.eq.2) - $write (nunit1,2100)axiss(1),axiss(2),axiss(3),angles(1), - $angles(2),angles(3) - - if (nrestra.gt.0) write (nunit1,2300) - do i2=1,nrestra - write (nunit1,2400) - $irstra(i2,1),irstra(i2,2),rrstra(i2), - $vkrstr(i2),vkrst2(i2),rrcha(i2),itstart(i2),itend(i2) - end do - - if (nrestrav.gt.0) write (nunit1,2500) - do i2=1,nrestrav - write (nunit1,2600) - $irstrav(i2,1),irstrav(i2,2),irstrav(i2,3), - $vrstra(i2),vkrv(i2),vkr2v(i2),zero - end do - - if (nrestrat.gt.0) write (nunit1,2700) - do i2=1,nrestrat - write (nunit1,2800) - $irstrat(i2,1),irstrat(i2,2),irstrat(i2,3), - $irstrat(i2,4),trstra(i2),vkrt(i2), - $vkr2t(i2),zero - end do - - if (nrestram.gt.0) write (nunit1,2810) - do i2=1,nrestram - write (nunit1,2820) - $qdir(irstram(i2,1)),irstram(i2,2),irstram(i2,3), - $rmstra1(i2),irstram(i2,4),irstram(i2,5),rmstra2(i2), - $rmstra3(i2),rmcha(i2) - end do - - if (icgeo.eq.0.and.ingeo.eq.0) write (nunit1,2830) - if (icgeo.eq.1.and.ingeo.eq.1) write (nunit1,2840) - if (ifreq.eq.1) write (nunit1,2850) - write (nunit1,2900) - do i2=1,na - write (nunit1,3000)i2,qa(i2),c(i2,1),c(i2,2),c(i2,3), - $qa(i2),irom,irom,chgbgf(i2) - end do - write (nunit1,3100) - if (nsurp.lt.2) then - do i1=1,na - write (nunit1,3200)i1,(iag(i1,2+i2),i2=1,iag(i1,2)) - end do - write (nunit1,3300) - write (nunit1,3400)estrc - end if - - write (nunit1,3500) - write (nunit1,*) - - return - 1500 format ('BIOGRF',i4) - 1600 format ('XTLGRF',i4) - 1700 format ('DESCRP ',a60) - 1800 format ('REMARK ',a60) - 1900 format ('FFIELD ',a40) - 2000 format ('RUTYPE NORMAL RUN') - 2010 format ('RUTYPE ENDPO',f6.3) - 2020 format ('RUTYPE MAXIT',i6) - 2030 format ('RUTYPE MAXMOV',i6) - 2033 format ('RUTYPE NO CELL OPT') - 2034 format ('RUTYPE CELL OPT',i6) - 2035 format ('RUTYPE REDO',i6) - 2036 format ('RUTYPE CHARGEMET',i6) - 2040 format ('VCHANGE',f8.4) - 2050 format ('MOLCHARGE',2i4,f6.2) - 2060 format ('FIXATOMS',2i6) - 2100 format ('CRYSTX ',6f11.5) - 2200 format ('CELLS ',6i5) - 2300 format ('# At1 At2 R12 Force1 Force2 ', - $'dR12/dIter(MD) Start (MD) End (MD)') - 2400 format ('BOND RESTRAINT ',2i4,f8.4,f8.2,f8.4,1x,f10.7,2i8) - 2500 format ('# At1 At2 At3 Angle Force1 Force2', - $' dAngle/dIteration (MD only)') - 2600 format ('ANGLE RESTRAINT ',3i4,2f8.2,f8.4,f9.6) - 2700 format ('# At1 At2 At3 At3 Angle Force1 ', - $'Force2 dAngle/dIteration (MD only)') - 2800 format ('TORSION RESTRAINT ',4i4,2f8.2,f8.4,f9.6) - 2810 format ('# x/y/z At1 At2 R At3 At4 Force1', - $' Force2 dR/dIteration (MD only)') - 2820 format ('MASCEN RESTRAINT ',a1,1x,2i4,f8.2,2i4,2f8.2,f9.6) - 2830 format ('GEOUPD') - 2840 format ('NO GEOUPD') - 2850 format ('FREQUENCY') - 2900 format ('FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,', - $'3f10.5,1x,a5,i3,i2,1x,f8.5)') - 3000 format ('HETATM',1x,i5,1x,a2,3x,1x,3x,1x,1x,1x,5x,3f10.5,1x, - $a5,i3,i2,1x,f8.5) - 3100 format ('FORMAT CONECT (a6,12i6)') - 3200 format ('CONECT',12i6) - 3300 format ('UNIT ENERGY kcal') - 3400 format ('ENERGY',5x,f14.6) - 3500 format ('END') - - end -********************************************************************** -********************************************************************** - - subroutine writeen(tottime,sum1,sdev,sdeva,sum12,sumt,sump, - $sumtt,tmax,eaver,eav2,eav3,etot2,ediff) -********************************************************************** -#include "cbka.blk" -#include "cbkcha.blk" -#include "cbkenergies.blk" -#include "cbkrestr.blk" -#include "cbktorang.blk" -#include "cbktorsion.blk" -#include "cbktregime.blk" -#include "control.blk" -#include "small.blk" - - dimension disres(mrestra) -********************************************************************** -* * -* Write out MD statistics to units 71,73 and 76 * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In writeen' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - - if (nrep1.gt.1) - $sdev=sqrt((sum12-sum1*sum1/float(nrep1))/float(nrep1-1)) - eavn=eaver/float(mdstep) - if (mdstep.gt.1) - $sdeva=sqrt((eav3-eav2*eav2/float(mdstep))/float(mdstep-1)) -C open (71,file='fort.71',status='unknown',access='append') -C open (73,file='fort.73',status='unknown',access='append') - write (71,'(i8,2i4,1x,19(f10.2,1x))')mdstep+nprevrun,nmolo, - $nmolo5,estrc,ekin,estrc+ekin,tempmd,sum1/float(nrep1),eavn, - $sumt/float(nrep1),tmax,sump/float(nrep1),sdev,sdeva,tset, - $tstep*1d+15,rmsg,tottime - write (73,'(i8,1x,14(f10.2,1x))')mdstep+nprevrun,eb,ea,elp, - $emol,ev,ecoa,ehb,et,eco,ew,ep,ech,efi - close (71) - close (73) - - if ((sumt/float(nrep1)).gt.tset) then - if (invt.eq.0) write (*,*)'Switched to NVT in iteration',mdstep - invt=1 - end if - -C if (nrestra.gt.0.or.nrestrat.gt.0) -C $open (76,file='fort.76',status='unknown',access='append') - - if (nrestra.gt.0) then - do i2=1,nrestra - call dista2(irstra(i2,1),irstra(i2,2),disres(i2),dx,dy,dz) - end do -C open (76,file='fort.76',status='unknown',access='append') - write (76,'(i8,1x,40f12.4)')mdstep,eres,estrc, - $(rrstra(i2),disres(i2),i2=1,nrestra) - end if - - if (nrestrat.gt.0) then -C open (76,file='fort.76',status='unknown',access='append') - do i2=1,nrestrat - do i3=1,ntor - ih1=irstrat(i2,1) - ih2=irstrat(i2,2) - ih3=irstrat(i2,3) - ih4=irstrat(i2,4) - if (ih1.eq.it(i3,2).and.ih2.eq.it(i3,3).and.ih3.eq.it(i3,4) - $.and.ih4.eq.it(i3,5)) ittr=i3 - end do - write (76,'(i8,1x,40f12.4)')mdstep,eres, - $trstra(i2),thg(ittr) - end do - end if - - if (nrestra.gt.0.or.nrestrat.gt.0) close(76) - - if (nrestram.gt.0) then -C open (76,file='fort.76',status='unknown',access='append') - do i2=1,nrestram - write (76,'(2i8,1x,20f12.4)')mdstep,i2,eres,rmstra1(i2), - $dismacen(i2) - end do - close (76) - end if - - return - end -********************************************************************** -************************************************************************ - - subroutine molanal - -************************************************************************ -#include "cbka.blk" -#include "cbkbo.blk" -#include "cbkconst.blk" -#include "cbkdcell.blk" -#include "cbkff.blk" -#include "cbkia.blk" -#include "cbkrbo.blk" -#include "control.blk" -#include "opt.blk" -#include "small.blk" -#include "cbksrtbon1.blk" - dimension iam(nat,mbond+3),nmolata(nmolmax,nat) - dimension molfra(nmolmax,nsort),ndup(nmolmax) - character*40 qmolan1 - character*100 qmolan - logical found -************************************************************************ -* * -* Analyse and output molecular fragments * -* * -************************************************************************ -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In molanal' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - - do i1=1,nmolmax - do i2=1,nsort - molfra(i1,i2)=0 - end do - ndup(i1)=1 - end do - - do i1=1,na - do i2=1,mbond+3 - iam(i1,i2)=0 - end do - end do -************************************************************************ -* * -* Create connection table based on corrected bond orders * -* * -************************************************************************ - do i1=1,nbon - if (bo(i1).gt.cutof3) then - j1=ib(i1,2) - j2=ib(i1,3) - iam(j1,2)=iam(j1,2)+1 - iam(j1,2+iam(j1,2))=j2 - iam(j2,2)=iam(j2,2)+1 - iam(j2,2+iam(j2,2))=j1 - end if - end do -********************************************************************** -* * -* Find molecules * -* * -********************************************************************** - nmolo6=0 - found=.FALSE. - DO 61 k1=1,na - IF (iam(K1,3+mbond).EQ.0) found=.TRUE. - 61 IF (iam(K1,3+mbond).GT.nmolo6) nmolo6=iam(K1,3+mbond) - IF (.NOT.FOUND) GOTO 62 -************************************************************************ -* * -* Molecule numbers are assigned. No restrictions are made for the * -* sequence of the numbers in the connection table. * -* * -************************************************************************ - N3=1 - 64 N2=N3 - nmolo6=nmolo6+1 - if (nmolo6.gt.nmolmax) stop 'Too many molecules in system' - iam(N2,3+mbond)=nmolo6 - 67 FOUND=.FALSE. - DO 66 N1=N2+1,na - IF (iam(N1,3+mbond).NE.0) GOTO 66 - DO 65 L=1,mbond - IF (iam(N1,l+2).EQ.0) GOTO 66 - IF (iam(iam(N1,l+2),3+mbond).EQ.nmolo6) THEN - FOUND=.TRUE. - iam(N1,3+mbond)=nmolo6 - GOTO 66 - ENDIF - 65 CONTINUE - 66 CONTINUE - IF (FOUND) GOTO 67 - DO 63 N3=N2+1,NA - 63 if (iam(N3,3+mbond).eq.0) goto 64 -************************************************************************ -* * -* The assigned or input molecule numbers are checked for their * -* consistency. * -* * -************************************************************************ - 62 FOUND=.FALSE. - DO 72 N1=1,NA - DO 71 L=1,mbond - IF (iam(N1,L+2).EQ.0) GOTO 72 - IF (iam(iam(N1,L+2),3+mbond).NE.iam(N1,3+mbond)) THEN - FOUND=.TRUE. - ENDIF - 71 CONTINUE - 72 CONTINUE - IF (FOUND) THEN - write (7,'(i4,a40)')na,qmol - do i1=1,na - write (7,'(40i4)')i1,iam(i1,1),(iam(i1,2+i2),i2=1,nsbmax), - $iam(i1,3+mbond) - end do - STOP' Mol.nrs. not consistent; maybe wrong cell parameters' - ENDIF - - do i1=1,nmolo6 - natmol=0 - do i2=1,na - if (iam(i2,3+mbond).eq.i1) then - natmol=natmol+1 - nmolata(i1,natmol+1)=i2 - end if - end do - nmolata(i1,1)=natmol - end do -************************************************************************ -* * -* Analyze molecules * -* * -************************************************************************ - do i1=1,nmolo6 - do i2=1,nmolata(i1,1) - i3=nmolata(i1,1+i2) - ityp=ia(i3,1) - molfra(i1,ityp)=molfra(i1,ityp)+1 - end do - end do - - do i1=1,nmolo6 - isee=0 - do i2=1,nmolo6 - isee2=1 - do i3=1,nso - if (molfra(i1,i3).ne.molfra(i2,i3)) isee2=0 - end do - if (isee2.eq.1.and.i1.gt.i2.and.isee.eq.0) then !molecule type already exists - ndup(i2)=ndup(i2)+1 - ndup(i1)=0 - isee=1 - end if - - end do - end do - -C open (45,file='molfra.out',status='unknown',access='append') - if (mdstep.eq.0) write (45,100)cutof3 - write (45,110) - ntotmol=0 - ntotat=0 - vtotmass=zero - do i1=1,nmolo6 - if (ndup(i1).gt.0) then -* write (45,110)i1,(molfra(i1,i2),i2=1,nso),ndup(i1) - ntotmol=ntotmol+ndup(i1) - qmolan=' ' - qmolan1=' ' - istart=-4 - ihulp=0 - vmass=zero - do i2=1,nso - vmass=vmass+molfra(i1,i2)*amas(i2) - ntotat=ntotat+molfra(i1,i2)*ndup(i1) - if (molfra(i1,i2).gt.0) then - istart=istart+6 - iend=istart+5 - if (molfra(i1,i2).gt.1) then - write (qmolan(istart:iend),'(a2,i3)')qas(i2),molfra(i1,i2) - else - write (qmolan(istart:iend-2),'(a2)')qas(i2) - end if - end if - end do - ihulp=1 - do i2=1,iend - if (qmolan(i2:i2).ne.' ') then - qmolan1(ihulp:ihulp)=qmolan(i2:i2) - ihulp=ihulp+1 - end if - end do - -* write (45,120)ndup(i1),qmolan(1:iend),vmass - write (45,120)mdstep,ndup(i1),qmolan1,vmass - vtotmass=vtotmass+ndup(i1)*vmass - end if - end do - write (45,*)'Total number of molecules:',ntotmol - write (45,*)'Total number of atoms:',ntotat - write (45,*)'Total system mass:',vtotmass - close (45) - return - 100 format('Bond order cutoff:',f6.4) - 110 format('Iteration Freq. Molecular formula',15x,'Molecular mass') - 120 format(i8,i4,' x ',a35,f10.4) - end -************************************************************************ -************************************************************************ - - subroutine stranal(istart,iend,vout,iout,icheck) - -************************************************************************ -#include "cbka.blk" -#include "cbkconst.blk" -#include "opt.blk" - - character*1 qchar - dimension qchar(5) -********************************************************************** -* * -* Analyze string for special characters; find words in string * -* * -********************************************************************** - qchar(1)=' ' - qchar(2)='/' - - ifound1=0 - do i1=istart,200 - ifound2=0 - do i2=1,icheck - - if (qstrana1(i1:i1).eq.qchar(i2)) then - ifound2=1 - if (ifound1.eq.1) then !End of word - iend=i1 - goto 10 - end if - - end if - - end do - - if (ifound2.eq.0.and.ifound1.eq.0) then !Start of word - istart2=i1 - ifound1=1 - end if - - end do - - 10 continue - qstrana2=' ' - vout=zero - iout=0 - - if (ifound1.eq.1) then - qstrana2=qstrana1(istart2:iend-1) - istart=istart2 - vout=zero - read (qstrana2,*,end=20,err=20) vout - 20 iout=int(vout) - end if - - return - end -************************************************************************ -********************************************************************** - - subroutine dipmom(naold,dpmm,xdip,ydip,zdip,xdir,ydir,zdir) - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkch.blk" -#include "cbkconst.blk" -#include "control.blk" -#include "small.blk" -********************************************************************** -* * -* Calculate and output dipole moment * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In dipmom' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if -************************************************************************ -* * -* CONVERSION FACTOR TO DEBYE UNITS IS CALCULATED * -* THE CALCULATION IS INITIALIZED * -* * -************************************************************************ - - ELCHG=1.60217733D-19 ! [C] = [As] - CLIGHT=2.99792458D8 ! [m/s] - DBCONV=ONE/(CLIGHT*ELCHG*1.0D11) - - CHCPX=ZERO - CHCPY=ZERO - CHCPZ=ZERO - CHCMX=ZERO - CHCMY=ZERO - CHCMZ=ZERO - XDIP=ZERO - YDIP=ZERO - ZDIP=ZERO - XGRD=ZERO - YGRD=ZERO - ZGRD=ZERO -************************************************************************ -* * -* CALCULATION OF MAGNITUDE AND CENTRES OF POSITIVE AND NEGATIVE * -* CHARGES * -* * -************************************************************************ - - if (na.eq.0) na=naold - CHRG=ZERO - DO 4 K1=1,NA - CHK1=CH(K1) - IF (CHK1.EQ.ZERO) GOTO 4 - IF (CHK1.LT.ZERO) GOTO 3 - CHRG=CHRG+CHK1 - CHCPX=CHCPX+CHK1*C(K1,1) - CHCPY=CHCPY+CHK1*C(K1,2) - CHCPZ=CHCPZ+CHK1*C(K1,3) - GOTO 4 - 3 CHCMX=CHCMX-CHK1*C(K1,1) - CHCMY=CHCMY-CHK1*C(K1,2) - CHCMZ=CHCMZ-CHK1*C(K1,3) - 4 CONTINUE - -************************************************************************ -* * -* CALCULATION OF DISTANCE BETWEEN CENTRES AND OF DIPOLE MOMENT * -* IN DEBIJE UNITS * -* * -************************************************************************ - - CHDSTX=CHCPX-CHCMX - CHDSTY=CHCPY-CHCMY - CHDSTZ=CHCPZ-CHCMZ - DPMM=SQRT(CHDSTX*CHDSTX+CHDSTY*CHDSTY+CHDSTZ*CHDSTZ)/DBCONV - IF(DPMM.LT.1.0D-4)RETURN - XDIP=HALF*(CHCPX+CHCMX)/CHRG - YDIP=HALF*(CHCPY+CHCMY)/CHRG - ZDIP=HALF*(CHCPZ+CHCMZ)/CHRG - GRTST=MAX(CHDSTX,CHDSTY,CHDSTZ) - XDIR=-CHDSTX/GRTST - YDIR=-CHDSTY/GRTST - ZDIR=-CHDSTZ/GRTST - open (64,file='dipole.out',status='unknown') - write (64,100)dpmm,xdip,ydip,zdip,xdir,ydir,zdir - close (64) - - 100 format ('Dipole moment (Debye):',f12.4,' Location:',3f12.4, - $' Direction (-side):',3f12.4) - return - end -************************************************************************ -********************************************************************** - - subroutine readtraj(ivels) - -********************************************************************** -#include "cbka.blk" -#include "cbkatomcoord.blk" -#include "cbkc.blk" -#include "cbkconst.blk" -#include "cbkdistan.blk" -#include "cbktregime.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "small.blk" -#include "cbkinit.blk" -********************************************************************** -* * -* Read in trajectory file * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In readtraj' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - - open(unit=66,file='moldyn.vel',status='old',err=10) - ivels=1 - read (66,*) - read (66,100)aaxis,baxis,caxis - read (66,100)angles(1),angles(2),angles(3) - if (qr.eq.'F'.or.qr.eq.'P'.or.ngeofor.eq.1) then - axis(1)=aaxis - axis(2)=baxis - axis(3)=caxis - axiss(1)=axis(1) - axiss(2)=axis(2) - axiss(3)=axis(3) - angle(1)=angles(1) - angle(2)=angles(2) - angle(3)=angles(3) - halfa=angle(1)*dgrrdn - hbeta=angle(2)*dgrrdn - hgamma=angle(3)*dgrrdn - sinalf=sin(halfa) - cosalf=cos(halfa) - sinbet=sin(hbeta) - cosbet=cos(hbeta) - cosphi=(cos(hgamma)-cosalf*cosbet)/(sinalf*sinbet) - if (cosphi.gt.1.0) cosphi=1.0 - sinphi=sqrt(one-cosphi*cosphi) - tm11=axis(1)*sinbet*sinphi - tm21=axis(1)*sinbet*cosphi - tm31=axis(1)*cosbet - tm22=axis(2)*sinalf - tm32=axis(2)*cosalf - tm33=axis(3) - end if - if (aaxis.ne.axis(1).or.baxis.ne.axis(2).or.caxis.ne.axis(3)) - $stop 'Wrong cell parameters in moldyn.vel' - read (66,200)nan - if (nan.ne.na) stop 'Wrong number of atoms in moldyn.vel-file' - if (nbiolab.eq.1) write (*,*)'Warning: using labels in vels-file' - read (66,250)((c(i,j),j=1,3),qlabel(i),i=1,na) - read (66,*) - read (66,300)((vel(j,i),j=1,3),i=1,na) - read (66,*) - read (66,300)((accel(j,i),j=1,3),i=1,na) - read (66,*) - read (66,300,end=10,err=10)((aold(j,i),j=1,3),i=1,na) - read (66,*) - read (66,300,end=10,err=10)tempmd - read (66,*) - read (66,350,end=10,err=10)nsbma2 - 10 continue -********************************************************************** -* * -* Format part * -* * -********************************************************************** - 100 format(3d15.8) - 200 format(i4) - 250 format(3d24.15,1x,a5) - 300 format(3d24.15) - 350 format(i3) - 400 format (8i3,8f8.4) - return - end -********************************************************************** diff --git a/lib/reax/reax_lammps.F b/lib/reax/reax_lammps.F deleted file mode 100644 index 116e88827d..0000000000 --- a/lib/reax/reax_lammps.F +++ /dev/null @@ -1,392 +0,0 @@ -********************************************************************** -* * -* REAXFF Reactive force field program * -* * -* Developed and written by Adri van Duin, duin@wag.caltech.edu * -* * -* Copyright (c) 2001-2010 California Institute of Technology * -* * -* This is an open-source program. Feel free to modify its * -* contents. Please keep me informed of any useful modification * -* or addition that you made. Please do not distribute this * -* program to others; if people are interested in obtaining * -* a copy of this program let them contact me first. * -* * -********************************************************************** -********************************************************************** - - subroutine getswb(swb_tmp) - -********************************************************************** -#include "cbka.blk" -#include "cbkff.blk" - real*8 swb_tmp - -********************************************************************** -* * -* Report the value of swb * -* * -********************************************************************** - - swb_tmp = swb - - return - end - -********************************************************************** - - subroutine getswa(swa_tmp) - -********************************************************************** -#include "cbka.blk" -#include "cbkff.blk" - real*8 swa_tmp - -********************************************************************** -* * -* Report the value of swa * -* * -********************************************************************** - - swa_tmp = swa - - return - end - -********************************************************************** - - subroutine getvrange(vrange_tmp) - -********************************************************************** -#include "cbka.blk" -#include "control.blk" - real*8 vrange_tmp - -********************************************************************** -* * -* Report the value of vrange * -* * -********************************************************************** - - vrange_tmp = vrange - - return - end - -********************************************************************** - - subroutine getnvlist(nvlist_tmp) - -********************************************************************** -#include "cbka.blk" - integer nvlist_tmp - -********************************************************************** -* * -* Report the value of nvlist * -* * -********************************************************************** - - nvlist_tmp = nvlist - - return - end - -********************************************************************** - - subroutine getvlbora(vlbora_tmp) - -********************************************************************** -#include "cbka.blk" -#include "control.blk" - real*8 vlbora_tmp - -********************************************************************** -* * -* Report the value of vlbora * -* * -********************************************************************** - - vlbora_tmp = vlbora - - return - end - -********************************************************************** - - subroutine getnval(nval_tmp) - -********************************************************************** -#include "cbka.blk" -#include "cbkvalence.blk" - integer nval_tmp - -********************************************************************** -* * -* Report the value of nval * -* * -********************************************************************** - - nval_tmp = nval - - return - end - -********************************************************************** - - subroutine getntor(ntor_tmp) - -********************************************************************** -#include "cbka.blk" -#include "cbktorsion.blk" - integer ntor_tmp - -********************************************************************** -* * -* Report the value of ntor * -* * -********************************************************************** - - ntor_tmp = ntor - - return - end - - -********************************************************************** - - subroutine getnhb(nhb_tmp) - -********************************************************************** -#include "cbka.blk" -#include "cbksrthb.blk" - integer nhb_tmp - -********************************************************************** -* * -* Report the value of nhb * -* * -********************************************************************** - - nhb_tmp = nhb - - return - end - - -********************************************************************** - - subroutine getnbonall(nbonall_tmp) - -********************************************************************** -#include "cbka.blk" -#include "cbksrtbon1.blk" - integer nbonall_tmp - -********************************************************************** -* * -* Report the value of nbonall * -* * -********************************************************************** - - nbonall_tmp = nbonall - - return - end - - -********************************************************************** - - subroutine getnneighmax(nneighmax_tmp) - -********************************************************************** -#include "cbka.blk" - integer nneighmax_tmp - -********************************************************************** -* * -* Report the value of nneighmax * -* * -********************************************************************** - - nneighmax_tmp = nneighmax - - return - end - -********************************************************************** - - subroutine getnat(nat_tmp) - -********************************************************************** -#include "cbka.blk" - integer nat_tmp - -********************************************************************** -* * -* Report the value of nat * -* * -********************************************************************** - - nat_tmp = nat - - return - end - -********************************************************************** - - subroutine getnattot(nattot_tmp) - -********************************************************************** -#include "cbka.blk" - integer nattot_tmp - -********************************************************************** -* * -* Report the value of nattot * -* * -********************************************************************** - - nattot_tmp = nattot - - return - end - -********************************************************************** - - subroutine getnsort(nsort_tmp) - -********************************************************************** -#include "cbka.blk" - integer nsort_tmp - -********************************************************************** -* * -* Report the value of nsort * -* * -********************************************************************** - - nsort_tmp = nsort - - return - end - -********************************************************************** - - subroutine getmbond(mbond_tmp) - -********************************************************************** -#include "cbka.blk" - integer mbond_tmp - -********************************************************************** -* * -* Report the value of mbond * -* * -********************************************************************** - - mbond_tmp = mbond - - return - end - -********************************************************************** - - subroutine getnso(nso_tmp) - -********************************************************************** -#include "cbka.blk" -#include "cbkff.blk" - integer nso_tmp - -********************************************************************** -* * -* Report the value of nso * -* * -********************************************************************** - - nso_tmp = nso - - return - end - - -********************************************************************** - - subroutine setngeofor(ngeofor_tmp) - -********************************************************************** -#include "cbka.blk" -#include "control.blk" - integer ngeofor_tmp - -********************************************************************** -* * -* Set value of ngeofor -* * -********************************************************************** - - ngeofor = ngeofor_tmp - return - end - -********************************************************************** - - subroutine getnsbmax(nsbmax_tmp) - -********************************************************************** -#include "cbka.blk" -#include "cbksrtbon1.blk" - integer nsbmax_tmp - -********************************************************************** -* * -* Report the value of nsbmax * -* * -********************************************************************** - - nsbmax_tmp = nsbmax - - return - end - -********************************************************************** - - subroutine getnsbma2(nsbma2_tmp) - -********************************************************************** -#include "cbka.blk" -#include "cbksrtbon1.blk" - integer nsbma2_tmp - -********************************************************************** -* * -* Report the value of nsbma2 * -* * -********************************************************************** - - nsbma2_tmp = nsbma2 - - return - end - -********************************************************************** - - subroutine getcutof3(cutof3_tmp) - -********************************************************************** -#include "cbka.blk" -#include "control.blk" - real*8 cutof3_tmp - -********************************************************************** -* * -* Report the value of cutof3 * -* * -********************************************************************** - - cutof3_tmp = cutof3 - - return - end - diff --git a/lib/reax/reax_poten.F b/lib/reax/reax_poten.F deleted file mode 100644 index 2228f8546b..0000000000 --- a/lib/reax/reax_poten.F +++ /dev/null @@ -1,3985 +0,0 @@ -********************************************************************** -* * -* REAXFF Reactive force field program * -* * -* Developed and written by Adri van Duin, duin@wag.caltech.edu * -* * -* Copyright (c) 2001-2010 California Institute of Technology * -* * -* This is an open-source program. Feel free to modify its * -* contents. Please keep me informed of any useful modification * -* or addition that you made. Please do not distribute this * -* program to others; if people are interested in obtaining * -* a copy of this program let them contact me first. * -* * -********************************************************************** -******************************************************************** - - subroutine calval - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkdhdc.blk" -#include "cbkdrdc.blk" -#include "cbkh.blk" -#include "cbkrbo.blk" -#include "cbkvalence.blk" -#include "cellcoord.blk" -#include "control.blk" - dimension a(3),b(3),j(3),dradc(3,3),drbdc(3,3),dtdc(3,3), - $dargdc(3,3),dndc(3,3),dadc(3),dbdc(3) -********************************************************************** -* * -* Calculate valency angles and their derivatives to cartesian * -* coordinates * -* Valency angle energies are calculated in valang * -* * -********************************************************************** -********************************************************************** -* Description of variables used in this routine. -* -* ndebug: stored in cbka.blk; control-parameter -* third: local variable -* twothird: local variable -* dadc(3): local array; stores derivative distance to cartesians -* dbdc(3): local array; stores derivative distance to cartesians -* i1: local do-loop counter -* i2: local do-loop counter -* k1: local do-loop counter -* k2: local do-loop counter -* dradc(3,3): local array; stores derivatives bond lengths to -* cartesians -* drbdc(3,3): local array; stores derivatives bond lengths to -* cartesians -* nval: stored in cbka.blk; number of valence angles -* ity: local integer; atom type -* iv(nvalmax,6): stored in cbka.blk; valence angle identifiers -* j(3): local integer array; stores valence angle atom numbers -* la: local integer: stores bond numbers in valence angle -* lb: local integer: stores bond numbers in valence angle -* ivl1: local integer; stores symmetric copy number of bond -* ivl2: local integer; stores symmetric copy number of bond -* ibsym(nbomax): stored in cbka.blk; symmetric copy number of bond -* isign1: local integer; -1 or 1 -* isign2: local integer; -1 or 1 -* rla: local variable; stores bond length for bond la -* rlb: local variable; stores bond length for bond lb -* rbo(nbomax): stored in cbka.blk; stores bond lengths -* ix1,iy1,iz1,ix2,iy2,iz2: local integers; periodic cell shifts -* a(3): local variable; distance in x,y and z-direction between atoms -* b(3): local variable; distance in x,y and z-direction between atoms -* c(nat,3): stored in cbka.blk; cartesian coordinate array -* tm11,tm21,tm22,tm31,tm32,tm33: stored in cbka.blk; periodic cell -* matrix -* poem: local variable; product of bond lengths -* tel: local variable; cross-product of x,y and z-interatomic -* distances -* arg: local variable; cosine of angle between bonds a and b -* arg2: local variable; square of arg -* s1ma22: local variable; used to check whether angle gets to 180 -* degrees -* s1ma2: local variable; square root of s1ma22 -* hl: local variable; angle (in radians) between bonds a and b -* h(nvamax): stored in cbka.blk; angle (in radians) between bonds a -* and b -* ib(nbomax,3): stored in cbka.blk: bond distance identifiers -* drdc(nbomax,3,2): stored in cbka.blk; derivatives bond distances -* to cartesian coordinates -* dndc(3,3): local variable; temporary storage for calculating -* derivatives of valence angle to cartesians -* dtdc(3,3): local variable; temporary storage for calculating -* derivatives of valence angle to cartesians -* dargdc(3,3): local variable; temporary storage for calculating -* derivatives of valence angle to cartesians -* dhdc(nvamax,3,3): stored in cbka.blk; derivatives of valence angle -* to cartesians -* -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In calval' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - - third=1.0/3.0 - twothird=2.0/3.0 - dadc(1)=-1.0 - dadc(2)=1.0 - dadc(3)=0.0 - dbdc(1)=0.0 - dbdc(2)=1.0 - dbdc(3)=-1.0 - do k1=1,3 - do k2=1,3 - dradc(k1,k2)=0.0 - drbdc(k1,k2)=0.0 - end do - end do - if (nval.eq.0) return - - do 10 i1=1,nval - ity=iv(i1,1) - j(1)=iv(i1,2) - j(2)=iv(i1,3) - j(3)=iv(i1,4) -********************************************************************** -* * -* Determine valency angle * -* * -********************************************************************** - la=iv(i1,5) - lb=iv(i1,6) - ivl1=ibsym(la) - ivl2=ibsym(lb) - isign1=1 - isign2=1 - rla=rbo(la) - rlb=rbo(lb) - - call dista2(j(2),j(1),dis,a(1),a(2),a(3)) - call dista2(j(2),j(3),dis,b(1),b(2),b(3)) - - poem=rla*rlb - tel=a(1)*b(1)+a(2)*b(2)+a(3)*b(3) - arg=tel/poem - arg2=arg*arg - s1ma22=1.0-arg2 - if (s1ma22.lt.1.0d-10) s1ma22=1.0d-10 - s1ma2=sqrt(s1ma22) - if (arg.gt.1.0) arg=1.0 - if (arg.lt.-1.0) arg=-1.0 - hl=acos(arg) - h(i1)=hl -********************************************************************** -* * -* Calculate derivative valency angle to cartesian coordinates * -* * -********************************************************************** - if (j(1).eq.ib(la,2)) then - do k1=1,3 - dradc(k1,1)=drdc(la,k1,1) - dradc(k1,2)=drdc(la,k1,2) - end do - else - do k1=1,3 - dradc(k1,1)=drdc(la,k1,2) - dradc(k1,2)=drdc(la,k1,1) - end do - end if - if (j(2).eq.ib(lb,2)) then - do k1=1,3 - drbdc(k1,2)=drdc(lb,k1,1) - drbdc(k1,3)=drdc(lb,k1,2) - end do - else - do k1=1,3 - drbdc(k1,2)=drdc(lb,k1,2) - drbdc(k1,3)=drdc(lb,k1,1) - end do - end if - do k1=1,3 - do k2=1,3 - dndc(k1,k2)=rla*drbdc(k1,k2)+rlb*dradc(k1,k2) - dtdc(k1,k2)=a(k1)*dbdc(k2)+b(k1)*dadc(k2) - dargdc(k1,k2)=(dtdc(k1,k2)-arg*dndc(k1,k2))/poem - dhdc(i1,k1,k2)=-dargdc(k1,k2)/s1ma2 - end do - end do - - 10 continue - - return - end -********************************************************************** -********************************************************************** - - subroutine boncor - -********************************************************************** -#include "cbka.blk" -#include "cbkabo.blk" -#include "cbkc.blk" -#include "cbkbo.blk" -#include "cbkboncor.blk" -#include "cbkbosi.blk" -#include "cbkbopi.blk" -#include "cbkbopi2.blk" -#include "cbkconst.blk" -#include "cbkdbopi2ndc.blk" -#include "cbkdbopidc.blk" -#include "cbkdbopindc.blk" -#include "cbkff.blk" -#include "cbkia.blk" -#include "cbkidbo.blk" -#include "cbknubon2.blk" -#include "cbkrbo.blk" -#include "control.blk" -#include "small.blk" -#include "cbkdbodc.blk" -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In boncor' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if -********************************************************************** -* * -* Correction for overcoordination and 1-3 bond orders * -* * -********************************************************************** -********************************************************************** -* Description of variables used in this routine. -* -* ndebug: stored in cbka.blk; control-parameter -* i1: local do-loop counter -* i2: local do-loop counter -* k1: local do-loop counter -* k2: local do-loop counter -* nbon: stored in cbka.blk; number of bonds in system -* ibt: local integer; stores bond type -* ib(nbomax,3): stored in cbka.blk: bond distance identifiers -* j1: local integer; stores atom number 1st atom in bond -* j2: local integer; stores atom number 2nd atom in bond -* ovc(nbotym): stored in cbka.blk: force field parameter for -* overcoordination correction -* v13cor(nbotym): stored in cbka.blk: force field parameter for -* 1-3 bond order correction -* idbo1(nbomax): stored in cbka.blk; number of atoms in the -* derivative of the bond order -* idbo(nbomax,2*mbond): stored in cbka.blk; atom numbers of the -* atoms in the derivative of the bond order -* dbondc(nbomax,3,2*mbond): stored in cbka.blk; derivative of -* corrected total bond orders to cartesians -* dbosindc(nbomax,3,2*mbond): stored in cbka.blk; derivative of -* corrected sigma bond orders to cartesians -* dbopindc(nbomax,3,2*mbond): stored in cbka.blk; derivative of -* corrected pi bond orders to cartesians -* dbopi2ndc(nbomax,3,2*mbond): stored in cbka.blk; derivative of -* corrected double pi bond orders to cartesians -* dbodc(nbomax,3,2): stored in cbka.blk; derivative of -* uncorrected total bond orders to cartesians -* dbosidc(nbomax,3,2): stored in cbka.blk; derivative of -* uncorrected sigma bond orders to cartesians -* dbopidc(nbomax,3,2): stored in cbka.blk; derivative of -* uncorrected pi bond orders to cartesians -* dbopi2dc(nbomax,3,2): stored in cbka.blk; derivative of -* uncorrected double pi bond orders to cartesians -* boo: local variable; storage of uncorrected total bond order -* bo(nbomax): stored in cbka.blk; total bond order -* bopi(nbomax): stored in cbka.blk; pi bond order -* bopi2(nbomax): stored in cbka.blk; double pi bond order -* bopio: local variable; storage of uncorrected pi bond order -* bopi2o: local variable; storage of uncorrected double pi bond order -* iti: local integer; atom type first atom in bond -* itj: local integer; atom type second atom in bond -* ia(nat,mbond+3): stored in cbka.blk; connection table without bond -* order cutoff -* aboi: local variable: total bond order around atom i -* aboj: local variable: total bond order around atom j -* abo(nat): stored in cbka.blk; total bond order around atoms -* vp131: local variable; force field cross-term -* vp132: local variable; force field cross-term -* vp133: local variable; force field cross-term -* bo131(nsort): stored in cbka.blk; force field parameter for 1-3 -* bond order correction -* bo132(nsort): stored in cbka.blk; force field parameter for 1-3 -* bond order correction -* bo133(nsort): stored in cbka.blk; force field parameter for 1-3 -* bond order correction -* corrtot:local variable; total correction on bond order -* dbodsboi1: local variable; derivative of bond order to sum of bond -* orders around atom i -* dbodsboj1: local variable; derivative of bond order to sum of bond -* orders around atom j -* ovi: local variable; overcoordination on atom i -* ovj: local variable; overcoordination on atom j -* aval(nat): stored in cbka.blk; nr. of valence electrons on atom -* exphu1: local variable; stores exponential -* exphu2: local variable; stores exponential -* exp11: local variable; stores exponential -* exp21: local variable; stores exponential -* vpar(npamax): stored in cbka.blk: general parameters -* exphu12: local variable; stores sum of exponential -* ovcor: local variable; temporary storage for BO/ovcor corr. -* huli: local variable; temporary storage for BO/ovcor corr. -* hulj: local variable; temporary storage for BO/ovcor corr. -* corr1: local variable; temporary storage for BO/ovcor corr. -* corr2: local variable; temporary storage for BO/ovcor corr. -* dbodsboi2: local variable; derivative of 1-3 BO correction to sum -* of bond orders around atom i -* dbodsboj2: local variable; derivative of 1-3 BO correction to sum -* of bond orders around atom i -* bocor1: local variable; 1-3 bond order correction -* bocor2: local variable; 1-3 bond order correction -* ovi2: local variable; overcoordination on atom i with reference to -* total number of electrons on atom i, including lone -* pairs -* ovj2: local variable; overcoordination on atom j with reference to -* total number of electrons on atom j, including lone -* pairs -* valf(nsort): stored in cbka.blk; total number of electrons on -* atom, including lone pairs -* cor1: local variable; temporary storage for BO/1-3 bond corr. -* cor2: local variable; temporary storage for BO/1-3 bond corr. -* exphu3: local variable; storage exponential -* exphu4: local variable; storage exponential -* corrtot2: local variable; square of corrtot -* dbodboo: local variable; derivative of corrected total bond order to -* uncorrected bond order -* dbopidbopio: local variable; derivative of corrected pi bond order -* to uncorrected pi bond order -* dbopidboo: local variable; derivative of corrected pi bond order -* to uncorrected total bond order -* dbopi2dbopi2o: local variable; derivative of corrected double pi bond order -* to uncorrected double pi bond order -* dbopi2dboo: local variable; derivative of corrected double pi bond order -* to uncorrected total bond order -* dbodsboit: local variable; derivative of total bond order to sum -* of bond orders around atom i -* dbodsbojt: local variable; derivative of total bond order to sum -* of bond orders around atom j -* vhui: local variable; temporary storage -* vhuj: local variable; temporary storage -* dbopidsboit: local variable; derivative of pi bond order to sum -* of bond orders around atom i -* dbopidsbojt: local variable; derivative of pi bond order to sum -* of bond orders around atom j -* dbopi2dsboit: local variable; derivative of pi bond order to sum -* of bond orders around atom i -* dbopi2dsbojt: local variable; derivative of pi bond order to sum -* of bond orders around atom j -* nco: local integer; counter for number of atoms in derivative -* ihl: local integer; helps to access right dbodc-term -* nubon2(nat,mbond): stored in cbka.blk; stored bond number as a -* function of atom number and connection number -* iob: local integer; atom number of second atom in bond -* ncubo: local integer; stores number of current bond -* na: stored in cbka.blk: number of atoms in system -* zero: stored in cbka.blk: value 0.00 -* -********************************************************************** - do 10 i1=1,nbon - ibt=ib(i1,1) - j1=ib(i1,2) - j2=ib(i1,3) - if (ovc(ibt).lt.0.001.and.v13cor(ibt).lt.0.001) then - idbo1(i1)=2 - idbo(i1,1)=j1 - idbo(i1,2)=j2 - do k1=1,3 - dbondc(i1,k1,1)=dbodc(i1,k1,1) - dbondc(i1,k1,2)=dbodc(i1,k1,2) - dbosindc(i1,k1,1)=dbosidc(i1,k1,1) - dbosindc(i1,k1,2)=dbosidc(i1,k1,2) - dbopindc(i1,k1,1)=dbopidc(i1,k1,1) - dbopindc(i1,k1,2)=dbopidc(i1,k1,2) - dbopi2ndc(i1,k1,1)=dbopi2dc(i1,k1,1) - dbopi2ndc(i1,k1,2)=dbopi2dc(i1,k1,2) - end do - goto 10 - end if - boo=bo(i1) - bopio=bopi(i1) - bopi2o=bopi2(i1) - iti=ia(j1,1) - itj=ia(j2,1) - aboi=abo(j1) - aboj=abo(j2) - vp131=sqrt(bo131(iti)*bo131(itj)) - vp132=sqrt(bo132(iti)*bo132(itj)) - vp133=sqrt(bo133(iti)*bo133(itj)) - corrtot=1.0 - dbodsboi1=zero - dbodsboj1=zero - if (ovc(ibt).gt.0.001) then - ovi=aboi-aval(iti) - ovj=aboj-aval(itj) - -********************************************************************** -* * -* Correction for overcoordination * -* * -********************************************************************** - exphu1=exp(-vpar(2)*ovi) - exphu2=exp(-vpar(2)*ovj) - exp11=exp(-vpar(1)*ovi) - exp21=exp(-vpar(1)*ovj) - exphu12=(exphu1+exphu2) - ovcor=-(1.0/vpar(2))*log(0.50*exphu12) -* huli=((1.0/ovc(ibt))*aval(iti)+exp11+exp21) -* hulj=((1.0/ovc(ibt))*aval(itj)+exp11+exp21) - huli=aval(iti)+exp11+exp21 - hulj=aval(itj)+exp11+exp21 - corr1=huli/(huli+ovcor) - corr2=hulj/(hulj+ovcor) - corrtot=0.50*(corr1+corr2) - - dbodsboi1=0.50*(-vpar(1)*exp11/(huli+ovcor)- - $(corr1/(huli+ovcor))* - $(-vpar(1)*exp11+exphu1/exphu12)-vpar(1)*exp11/(hulj+ovcor)- - $(corr2/(hulj+ovcor))*(-vpar(1)*exp11+exphu1/exphu12)) - dbodsboj1=0.50*(-vpar(1)*exp21/(huli+ovcor)- - $(corr1/(huli+ovcor))* - $(-vpar(1)*exp21+exphu2/exphu12)-vpar(1)*exp21/(hulj+ovcor)- - $(corr2/(hulj+ovcor))*(-vpar(1)*exp21+exphu2/exphu12)) - end if -********************************************************************** -* * -* Correction for 1-3 bond orders * -* * -********************************************************************** - dbodsboi2=zero - dbodsboj2=zero - bocor1=1.0 - bocor2=1.0 - if (v13cor(ibt).gt.0.001) then - ovi2=aboi-vval3(iti) !Modification for metal surfaces - ovj2=aboj-vval3(itj) -* ovi2=aboi-valf(iti) -* ovj2=aboj-valf(itj) -* ovi2=aboi-aval(iti) -* ovj2=aboj-aval(itj) - cor1=vp131*boo*boo-ovi2 - cor2=vp131*boo*boo-ovj2 -* exphu3=v13cor(ibt)*exp(-vp132*cor1+vp133) -* exphu4=v13cor(ibt)*exp(-vp132*cor2+vp133) - exphu3=exp(-vp132*cor1+vp133) - exphu4=exp(-vp132*cor2+vp133) - bocor1=1.0/(1.0+exphu3) - bocor2=1.0/(1.0+exphu4) - dbodsboi2=-bocor1*bocor1*bocor2*vp132*exphu3 - dbodsboj2=-bocor1*bocor2*bocor2*vp132*exphu4 - end if - - bo(i1)=boo*corrtot*bocor1*bocor2 - if (bo(i1).lt.1e-10) bo(i1)=zero - corrtot2=corrtot*corrtot - bopi(i1)=bopio*corrtot2*bocor1*bocor2 - bopi2(i1)=bopi2o*corrtot2*bocor1*bocor2 - if (bopi(i1).lt.1e-10) bopi(i1)=zero - if (bopi2(i1).lt.1e-10) bopi2(i1)=zero - - dbodboo=corrtot*bocor1*bocor2+corrtot* - $bocor1*bocor1*bocor2*boo*vp132*vp131*2.0*boo*exphu3+ - $corrtot*bocor1*bocor2*bocor2*boo* - $vp132*vp131*exphu4*2.0*boo - - dbopidbopio=corrtot2*bocor1*bocor2 - - dbopidboo=corrtot2* - $bocor1*bocor1*bocor2*boo*vp132*vp131*2.0*bopio*exphu3+ - $corrtot2*bocor1*bocor2*bocor2*boo* - $vp132*vp131*exphu4*2.0*bopio - - dbopi2dbopi2o=corrtot2*bocor1*bocor2 - - dbopi2dboo=corrtot2* - $bocor1*bocor1*bocor2*boo*vp132*vp131*2.0*bopi2o*exphu3+ - $corrtot2*bocor1*bocor2*bocor2*boo* - $vp132*vp131*exphu4*2.0*bopi2o - - dbodsboit=boo*dbodsboi1*bocor1*bocor2+boo*corrtot*dbodsboi2 - dbodsbojt=boo*dbodsboj1*bocor1*bocor2+boo*corrtot*dbodsboj2 - - vhui=2.0*corrtot*dbodsboi1*bocor1*bocor2+corrtot2*dbodsboi2 - vhuj=2.0*corrtot*dbodsboj1*bocor1*bocor2+corrtot2*dbodsboj2 - dbopidsboit=bopio*vhui - dbopidsbojt=bopio*vhuj - - dbopi2dsboit=bopi2o*vhui - dbopi2dsbojt=bopi2o*vhuj - -********************************************************************** -* * -* Calculate bond order derivatives * -* * -********************************************************************** - idbo1(i1)=2+ia(j1,2)+ia(j2,2) - idbo(i1,1)=j1 - idbo(i1,2)=j2 - nco=0 - do k1=1,3 - dbondc(i1,k1,1)=dbodc(i1,k1,1)*dbodboo - dbondc(i1,k1,2)=dbodc(i1,k1,2)*dbodboo -* dbosindc(i1,k1,1)=dbosidc(i1,k1,1)*dbosidboo -* dbosindc(i1,k1,2)=dbosidc(i1,k1,2)*dbosidboo - dbopindc(i1,k1,1)=dbopidc(i1,k1,1)*dbopidbopio+ - $dbodc(i1,k1,1)*dbopidboo - dbopindc(i1,k1,2)=dbopidc(i1,k1,2)*dbopidbopio+ - $dbodc(i1,k1,2)*dbopidboo - dbopi2ndc(i1,k1,1)=dbopi2dc(i1,k1,1)*dbopi2dbopi2o+ - $dbodc(i1,k1,1)*dbopi2dboo - dbopi2ndc(i1,k1,2)=dbopi2dc(i1,k1,2)*dbopi2dbopi2o+ - $dbodc(i1,k1,2)*dbopi2dboo - end do - do i2=1,ia(j1,2) - ihl=0 - iob=ia(j1,2+i2) - if (iob.lt.j1) ihl=1 - ncubo=nubon2(j1,i2) - idbo(i1,2+nco+1)=iob - do k1=1,3 - dbondc(i1,k1,1)=dbondc(i1,k1,1)+dbodc(ncubo,k1,1+ihl)*dbodsboit - dbondc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbodsboit - -* dbosindc(i1,k1,1)=dbosindc(i1,k1,1)+ -* $dbodc(ncubo,k1,1+ihl)*dbosidsboit -* dbosindc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbosidsboit - - dbopindc(i1,k1,1)=dbopindc(i1,k1,1)+ - $dbodc(ncubo,k1,1+ihl)*dbopidsboit - dbopindc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbopidsboit - - dbopi2ndc(i1,k1,1)=dbopi2ndc(i1,k1,1)+ - $dbodc(ncubo,k1,1+ihl)*dbopi2dsboit - dbopi2ndc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbopi2dsboit - - end do - nco=nco+1 - end do - do i2=1,ia(j2,2) - ihl=0 - iob=ia(j2,2+i2) - if (iob.lt.j2) ihl=1 - ncubo=nubon2(j2,i2) - idbo(i1,2+nco+1)=iob - do k1=1,3 - - dbondc(i1,k1,2)=dbondc(i1,k1,2)+dbodc(ncubo,k1,1+ihl)*dbodsbojt - dbondc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbodsbojt - -* dbosindc(i1,k1,2)=dbosindc(i1,k1,2)+ -* $dbodc(ncubo,k1,1+ihl)*dbosidsbojt -* dbosindc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbosidsbojt - - dbopindc(i1,k1,2)=dbopindc(i1,k1,2)+ - $dbodc(ncubo,k1,1+ihl)*dbopidsbojt - dbopindc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbopidsbojt - - dbopi2ndc(i1,k1,2)=dbopi2ndc(i1,k1,2)+ - $dbodc(ncubo,k1,1+ihl)*dbopi2dsbojt - dbopi2ndc(i1,k1,2+nco+1)=dbodc(ncubo,k1,2-ihl)*dbopi2dsbojt - - end do - nco=nco+1 - end do - - 10 continue - - do i1=1,na - abo(i1)=zero - end do -* do i1=1,na -* do i2=1,ia(i1,2) -* iob=ia(i1,2+i2) -* ncubo=nubon2(i1,i2) -* abo(i1)=abo(i1)+bo(ncubo) -* end do -* end do - do i1=1,nbon - j1=ib(i1,2) - j2=ib(i1,3) - abo(j1)=abo(j1)+bo(i1) - if (j1.ne.j2) abo(j2)=abo(j2)+bo(i1) - end do - - 15 continue - return - end -********************************************************************** -********************************************************************** - - subroutine lonpar - -********************************************************************** -#include "cbka.blk" -#include "cbkabo.blk" -#include "cbkconst.blk" -#include "cbkc.blk" -#include "cbkd.blk" -#include "cbkdcell.blk" -#include "cbkenergies.blk" -#include "cbkff.blk" -#include "cbkia.blk" -#include "cbkidbo.blk" -#include "cbklonpar.blk" -#include "cbknubon2.blk" -#include "control.blk" -#include "small.blk" - dimension virial_tmp(3,3),virialsym(6) -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In lonpar' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if -********************************************************************** -* * -* Calculate lone pair energy and first derivatives * -* * -********************************************************************** - elp=zero - do i1=1,na -********************************************************************** -* * -* Determine number of lone pairs on atoms -* * -********************************************************************** - ity=ia(i1,1) - voptlp=0.50*(stlp(ity)-aval(ity)) - vlp(i1)=zero - vund=abo(i1)-stlp(ity) - vlph=2.0*int(vund/2.0) - vlpex=vund-vlph - vp16h=vpar(16)-1.0 - - expvlp=exp(-vpar(16)*(2.0+vlpex)*(2.0+vlpex)) - dvlpdsbo(i1)=-vpar(16)*2.0*(2.0+vlpex)*expvlp - vlp(i1)=expvlp-int(vund/2.0) -* expvlp=exp(-vpar(16)*(2.0+vlpex)) -* dvlpdsbo(i1)=-vpar(16)*expvlp -* expvlp=exp(-6.0*((-0.50*vlpex)**vpar(16))) -* vlp(i1)=(1.0-expvlp)-int(vund/2.0) -* dvlpdsbo(i1)=-0.5*6.0*vpar(16)*((-0.5*vlpex)**vp16h)* -* $expvlp -********************************************************************** -* * -* Calculate lone pair energy * -* * -********************************************************************** - if (i1 .le. na_local) then - - diffvlp=voptlp-vlp(i1) - exphu1=exp(-75.0*diffvlp) - hulp1=1.0/(1.0+exphu1) - elph=vlp1(ity)*diffvlp*hulp1 -* elph=vlp1(ity)*diffvlp - delpdvlp=-vlp1(ity)*hulp1-vlp1(ity)*diffvlp*hulp1*hulp1* - $75.0*exphu1 - - elp=elp+elph - estrain(i1)=estrain(i1)+elph !atom energy - - delpdsbo=delpdvlp*dvlpdsbo(i1) -********************************************************************** -* * -* Calculate first derivative of lone pair energy to * -* cartesian coordinates * -* * -********************************************************************** - do i3=1,ia(i1,2) - iob=ia(i1,2+i3) - ncubo=nubon2(i1,i3) - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - do k1=1,3 - ftmp = delpdsbo*dbondc(ncubo,k1,i4) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - endif - - end do - endif - - end do - - return - end -********************************************************************** -********************************************************************** - - subroutine covbon - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkabo.blk" -#include "cbkbo.blk" -#include "cbkbosi.blk" -#include "cbkbopi.blk" -#include "cbkbopi2.blk" -#include "cbkconst.blk" -#include "cbkcovbon.blk" -#include "cbkd.blk" -#include "cbkdbopi2ndc.blk" -#include "cbkdbopindc.blk" -#include "cbkdcell.blk" -#include "cbkenergies.blk" -#include "cbkff.blk" -#include "cbkia.blk" -#include "cbkidbo.blk" -#include "cbknubon2.blk" -#include "cbkqa.blk" -#include "cbkrbo.blk" -#include "control.blk" -#include "small.blk" - dimension virial_tmp(3,3),virialsym(6) -********************************************************************** -* * -* Calculate bond energy and first derivatives * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In covbon' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - eb=0.0d0 - if (nbon.eq.0) return -********************************************************************** -* * -* Calculate bond energies * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write(65,*) 'Bond forces' -c$$$ write(65,*) 'nbon = ',nbon -c$$$ endif - - do 20 i1=1,nbon - - boa=bo(i1) -* if (boa.lt.cutof2) goto 20 - j1=ib(i1,2) - j2=ib(i1,3) - -c Only compute interaction if both atoms -c are local or else flip a coin - if (j1 .gt. na_local) go to 20 - if (j2 .gt. na_local) then - if (itag(j1) .lt. itag(j2)) go to 20 - if (itag(j1) .eq. itag(j2)) then - if(c(j1,3) .gt. c(j2,3)) go to 20 - if(c(j1,3) .eq. c(j2,3) .and. - $ c(j1,2) .gt. c(j2,2)) go to 20 - if(c(j1,3) .eq. c(j2,3) .and. - $ c(j1,2) .eq. c(j2,2) .and. - $ c(j1,1) .gt. c(j2,1)) go to 20 - endif - endif - vsymm=1.0 - if (j1.eq.j2) vsymm=0.5 - - bopia=bopi(i1) - bopi2a=bopi2(i1) - bosia=boa-bopia-bopi2a - if (bosia.lt.zero) bosia=zero - it1=ia(j1,1) - it2=ia(j2,1) - ibt=ib(i1,1) - de1h=vsymm*de1(ibt) - de2h=vsymm*de2(ibt) - de3h=vsymm*de3(ibt) - - bopo1=bosia**psp(ibt) - exphu1=exp(psi(ibt)*(1.0-bopo1)) - ebh=-de1h*bosia*exphu1-de2h*bopia-de3h*bopi2a - - debdbo=-de1h*exphu1+de1h*exphu1*psp(ibt)*psi(ibt)*bopo1 - debdbopi=-de2h - debdbopi2=-de3h - - eb=eb+ebh - estrain(j1)=estrain(j1)+0.50*ebh !1st atom energy - estrain(j2)=estrain(j2)+0.50*ebh !2nd atom energy - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i2=1,idbo1(i1) - ihu=idbo(i1,i2) - do k1=1,3 - ftmp = debdbo*(dbondc(i1,k1,i2)-dbopindc(i1,k1,i2)- - $dbopi2ndc(i1,k1,i2))+ - $debdbopi*dbopindc(i1,k1,i2)+ - $debdbopi2*dbopi2ndc(i1,k1,i2) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(i1) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i2=1,idbo1(i1) - ihu=idbo(i1,i2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - -********************************************************************** -* * -* Stabilisation terminal triple bond in CO * -* * -********************************************************************** - if (boa.lt.1.00) goto 20 -* Stabilization for all triple bonds (not just for CO) in ReaxFF combustion FF - if (ltripstaball.eq.1 .or. - $ (qa(j1).eq.'C '.and.qa(j2).eq.'O ').or. - $ (qa(j1).eq.'O '.and.qa(j2).eq.'C ')) then - - ba=(boa-2.50)*(boa-2.50) - exphu=exp(-vpar(8)*ba) - oboa=abo(j1)-boa - obob=abo(j2)-boa - exphua1=exp(-vpar(4)*oboa) - exphub1=exp(-vpar(4)*obob) - ovoab=abo(j1)-aval(it1)+abo(j2)-aval(it2) - exphuov=exp(vpar(5)*ovoab) - hulpov=1.0/(1.0+25.0*exphuov) - - estriph=vpar(11)*exphu*hulpov*(exphua1+exphub1) - - eb=eb+estriph - estrain(j1)=estrain(j1)+0.50*estriph !1st atom energy - estrain(j2)=estrain(j2)+0.50*estriph !2nd atom energy - - decobdbo=vpar(4)*vpar(11)*exphu*hulpov*(exphua1+exphub1) - $-2.0*vpar(11)*vpar(8)*(boa-2.50)*hulpov*exphu* - $(exphua1+exphub1) - decobdboua=-25.0*vpar(5)*vpar(11)*exphu*exphuov*hulpov*hulpov* - $(exphua1+exphub1)-vpar(11)*exphu*vpar(4)*hulpov*exphua1 - decobdboub=-25.0*vpar(5)*vpar(11)*exphu*exphuov*hulpov*hulpov* - $(exphua1+exphub1)-vpar(11)*exphu*vpar(4)*hulpov*exphub1 - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i2=1,idbo1(i1) - ihu=idbo(i1,i2) - do k1=1,3 - ftmp = decobdbo*dbondc(i1,k1,i2) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(i1) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i2=1,idbo1(i1) - ihu=idbo(i1,i2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - do i3=1,ia(j1,2) - iob=ia(j1,2+i3) - ncubo=nubon2(j1,i3) - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - do k1=1,3 - ftmp = decobdboua*dbondc(ncubo,k1,i4) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - end do - - do i3=1,ia(j2,2) - iob=ia(j2,2+i3) - ncubo=nubon2(j2,i3) - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - do k1=1,3 - ftmp = decobdboub*dbondc(ncubo,k1,i4) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - end do - - endif - - 20 continue - - return - end -********************************************************************** -********************************************************************** - - subroutine ovcor - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkabo.blk" -#include "cbkbo.blk" -#include "cbkbopi.blk" -#include "cbkbopi2.blk" -#include "cbkconst.blk" -#include "cbkd.blk" -#include "cbkdbopi2ndc.blk" -#include "cbkdbopindc.blk" -#include "cbkdcell.blk" -#include "cbkenergies.blk" -#include "cbkff.blk" -#include "cbkia.blk" -#include "cbkidbo.blk" -#include "cbklonpar.blk" -#include "cbknubon2.blk" -#include "cbkrbo.blk" -#include "control.blk" -#include "small.blk" -********************************************************************** -* * -* Calculate atom energy * -* Correction for over- and undercoordinated atoms * -* * -********************************************************************** - dimension vlptemp(nat) - dimension virial_tmp(3,3),virialsym(6) -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In ovcor' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - do i1=1,na - ity1=ia(i1,1) - vlptemp(i1)=vlp(i1) - if (amas(ity1).gt.21.0) vlptemp(i1)=0.50*(stlp(ity1)-aval(ity1)) !Only for 1st-row elements - end do - 25 ea=zero - eaot=zero - eaut=zero - epen=0.0 - - do 30 i1=1,na_local - ity1=ia(i1,1) - dfvl=1.0 - if (amas(ity1).gt.21.0) dfvl=0.0 !Only for 1st-row elements -********************************************************************** -* * -* Calculate overcoordination energy * -* Valency is corrected for lone pairs * -* * -********************************************************************** - - voptlp=0.50*(stlp(ity1)-aval(ity1)) - diffvlph=dfvl*(voptlp-vlptemp(i1)) -********************************************************************** -* * -* Determine coordination neighboring atoms * -* * -********************************************************************** - sumov=0.0 - sumov2=0.0 - do i3=1,ia(i1,2) - iat2=ia(i1,2+i3) - ity2=ia(iat2,1) - ncubo=nubon2(i1,i3) - if (bo(ncubo).gt.0.0) then - ibt=ib(ncubo,1) - voptlp2=0.50*(stlp(ity2)-aval(ity2)) - diffvlp2=dfvl*(voptlp2-vlptemp(iat2)) - sumov=sumov+(bopi(ncubo)+bopi2(ncubo))* - $(abo(iat2)-aval(ity2)-diffvlp2) - sumov2=sumov2+vover(ibt)*de1(ibt)*bo(ncubo) - endif - end do - - exphu1=exp(vpar(32)*sumov) - vho=1.0/(1.0+vpar(33)*exphu1) - diffvlp=diffvlph*vho - - vov1=abo(i1)-aval(ity1)-diffvlp - dvov1dsumov=diffvlph*vpar(32)*vpar(33)*vho*vho*exphu1 - exphuo=exp(vovun(ity1)*vov1) - hulpo=1.0/(1.0+exphuo) - - hulpp=(1.0/(vov1+aval(ity1)+1e-8)) - - eah=sumov2*hulpp*hulpo*vov1 - deadvov1=-sumov2*hulpp*hulpp*vov1*hulpo+ - $sumov2*hulpp*hulpo-sumov2*hulpp*vov1*vovun(ity1)* - $hulpo*hulpo*exphuo - - ea=ea+eah - estrain(i1)=estrain(i1)+eah !atom energy -********************************************************************** -* * -* Calculate first derivative of overcoordination energy to * -* cartesian coordinates * -* * -********************************************************************** - do i3=1,ia(i1,2) - iob=ia(i1,2+i3) - ncubo=nubon2(i1,i3) - if (bo(ncubo).gt.0.0) then - ibt=ib(ncubo,1) - deadbo=vover(ibt)*de1(ibt)*hulpp*hulpo*vov1 - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - do k1=1,3 - ftmp = deadvov1*(1.0+dfvl*vho*dvlpdsbo(i1))* - $dbondc(ncubo,k1,i4)+deadbo*dbondc(ncubo,k1,i4) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - endif - end do - - do i2=1,ia(i1,2) - - iat2=ia(i1,2+i2) - ity2=ia(iat2,1) - nbosa=nubon2(i1,i2) - if (bo(nbosa).gt.0.0) then - deadvov2=deadvov1*dvov1dsumov*(bopi(nbosa)+bopi2(nbosa)) - - voptlp2=0.50*(stlp(ity2)-aval(ity2)) - diffvlp2=dfvl*(voptlp2-vlptemp(iat2)) - deadpibo=deadvov1*dvov1dsumov*(abo(iat2)-aval(ity2)-diffvlp2) - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i4=1,idbo1(nbosa) - ihu=idbo(nbosa,i4) - do k1=1,3 - ftmp = deadpibo*(dbopindc(nbosa,k1,i4)+ - $dbopi2ndc(nbosa,k1,i4)) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(nbosa) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(nbosa) - ihu=idbo(nbosa,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - endif - - do i3=1,ia(iat2,2) - iob=ia(iat2,2+i3) - ncubo=nubon2(iat2,i3) - if (bo(ncubo).gt.0.0) then - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - do k1=1,3 - ftmp = deadvov2*(1.0+dfvl*dvlpdsbo(iat2))* - $dbondc(ncubo,k1,i4) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - endif - end do - - endif - - end do - -********************************************************************** -* * -* Calculate undercoordination energy * -* * -********************************************************************** - if (valp1(ity1).lt.zero) goto 30 !skip undercoordination - exphu2=exp(vpar(10)*sumov) - vuhu1=1.0+vpar(9)*exphu2 - hulpu2=1.0/vuhu1 - - exphu3=-exp(vpar(7)*vov1) - hulpu3=-(1.0+exphu3) - - dise2=valp1(ity1) - exphuu=exp(-vovun(ity1)*vov1) - hulpu=1.0/(1.0+exphuu) - eahu=dise2*hulpu*hulpu2*hulpu3 - deaudvov1=dise2*hulpu2*vovun(ity1)*hulpu*hulpu*exphuu*hulpu3- - $dise2*hulpu*hulpu2*vpar(7)*exphu3 - - ea=ea+eahu - estrain(i1)=estrain(i1)+eahu !atom energy - - deaudsumov=-dise2*hulpu*vpar(9)*vpar(10)*hulpu3*exphu2* - $hulpu2*hulpu2 - -********************************************************************** -* * -* Calculate first derivative of atom energy to cartesian * -* coordinates * -* * -********************************************************************** - - do i3=1,ia(i1,2) - iob=ia(i1,2+i3) - ncubo=nubon2(i1,i3) - if (bo(ncubo).gt.0.0) then - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - do k1=1,3 - ftmp = deaudvov1*(1.0+dfvl*vho*dvlpdsbo(i1))* - $dbondc(ncubo,k1,i4) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - endif - end do - - do i2=1,ia(i1,2) - - iat2=ia(i1,2+i2) - ity2=ia(iat2,1) - nbosa=nubon2(i1,i2) - if (bo(nbosa).gt.0.0) then - deadvov2=(deaudsumov+dvov1dsumov*deaudvov1)* - $(bopi(nbosa)+bopi2(nbosa)) - - voptlp2=0.50*(stlp(ity2)-aval(ity2)) - diffvlp2=dfvl*(voptlp2-vlptemp(iat2)) - deadpibo1=(dvov1dsumov*deaudvov1+deaudsumov)* - $(abo(iat2)-aval(ity2)-diffvlp2) - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i4=1,idbo1(nbosa) - ihu=idbo(nbosa,i4) - do k1=1,3 - ftmp = deadpibo1* - $(dbopindc(nbosa,k1,i4)+dbopi2ndc(nbosa,k1,i4)) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(nbosa) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(nbosa) - ihu=idbo(nbosa,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - do i3=1,ia(iat2,2) - iob=ia(iat2,2+i3) - ncubo=nubon2(iat2,i3) - if (bo(ncubo).gt.0.0) then - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - do k1=1,3 - ftmp = deadvov2*(1.0+dfvl*dvlpdsbo(iat2))* - $dbondc(ncubo,k1,i4) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - endif - end do - - endif - - end do - - - 30 continue - -********************************************************************** -* * -* Calculate correction for C2 * -* * -********************************************************************** - if (abs(vpar(6)).gt.0.001) then - do 40 i1=1,na_local - ity1=ia(i1,1) - vov4=abo(i1)-aval(ity1) - - do i2=1,ia(i1,2) - iat2=ia(i1,2+i2) - nbohu=nubon2(i1,i2) - if (bo(nbohu).gt.0.0) then - - ibt=ib(nbohu,1) - elph=zero - deahu2dbo=zero - deahu2dsbo=zero - vov3=bo(nbohu)-vov4-0.040*(vov4**4) - if (vov3.gt.3.0) then - elph=vpar(6)*(vov3-3.0)*(vov3-3.0) - deahu2dbo=2.0*vpar(6)*(vov3-3.0) - deahu2dsbo=2.0*vpar(6)*(vov3-3.0)*(-1.0- - $0.16*(vov4**3)) - end if - - elp=elp+elph - estrain(i1)=estrain(i1)+elph !atom energy - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i3=1,idbo1(nbohu) - ihu=idbo(nbohu,i3) - do k1=1,3 - ftmp = deahu2dbo*dbondc(nbohu,k1,i3) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(nbohu) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i3=1,idbo1(nbohu) - ihu=idbo(nbohu,i3) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - do i3=1,ia(i1,2) - iob=ia(i1,2+i3) - ncubo=nubon2(i1,i3) - if (bo(ncubo).gt.0.0) then - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - do k1=1,3 - ftmp = deahu2dsbo*dbondc(ncubo,k1,i4) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - end if - end do - - end if - end do - - 40 continue - end if - - return - end -********************************************************************** -********************************************************************** - - subroutine molen - -********************************************************************** -#include "cbka.blk" -#include "cbkbo.blk" -#include "cbkconst.blk" -#include "cbkc.blk" -#include "cbkd.blk" -#include "cbkenergies.blk" -#include "cbkff.blk" -#include "cbkia.blk" -#include "cbkidbo.blk" -#include "cbknmolat.blk" -#include "cbknubon2.blk" -#include "control.blk" -#include "small.blk" - dimension virial_tmp(3,3),virialsym(6) -********************************************************************** -* * -* Calculate molecular energy and first derivatives * -* Only used to prevent creating virtual electrons * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In molen' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - emol=zero - return - do i1=1,nmolo - - enelm=0.0 - do i2=1,na - if (ia(i2,3+mbond).eq.i1) then - it1=ia(i2,1) - enelm=enelm+aval(it1) - end if - end do - - na1m=nmolat(i1,1) - - enelm=2*int(enelm*0.50) -* enelm=elmol(i1) - bomsum=zero - do i2=1,na1m - ihu=nmolat(i1,i2+1) - do i3=1,ia(ihu,2) - ihu2=nubon2(ihu,i3) - bomsum=bomsum+bo(ihu2) - end do - end do - diff=(bomsum-enelm) - exphu=exp(-vpar(37)*diff) - exphu2=1.0/(1.0+15.0*exphu) - emolh=zero - demoldsbo=zero - emolh=vpar(38)*exphu2 - emol=emol+emolh - demoldsbo=vpar(38)*vpar(37)*15.0*exphu2*exphu2*exphu - - do i2=1,na1m - ihu1=nmolat(i1,i2+1) - do i3=1,ia(ihu1,2) - iob=ia(ihu1,2+i3) - ncubo=nubon2(ihu1,i3) - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - do k1=1,3 - ftmp = demoldsbo*dbondc(ncubo,k1,i4) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i4=1,idbo1(ncubo) - ihu=idbo(ncubo,i4) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - end do - end do - - - end do - - - return - end -********************************************************************** -********************************************************************** - - subroutine valang - -********************************************************************** -#include "cbka.blk" -#include "cbkabo.blk" -#include "cbkbo.blk" -#include "cbkbopi.blk" -#include "cbkbopi2.blk" -#include "cbkconst.blk" -#include "cbkc.blk" -#include "cbkd.blk" -#include "cbkdbopi2ndc.blk" -#include "cbkdbopindc.blk" -#include "cbkdcell.blk" -#include "cbkdhdc.blk" -#include "cbkenergies.blk" -#include "cbkff.blk" -#include "cbkh.blk" -#include "cbkia.blk" -#include "cbkidbo.blk" -#include "cbklonpar.blk" -#include "cbknubon2.blk" -#include "cbkvalence.blk" -#include "control.blk" -#include "valang.blk" -#include "small.blk" - dimension j(3) - dimension virial_tmp(3,3),virialsym(6) -********************************************************************** -* * -* Calculate valency angle energies and first derivatives * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In valang' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if -* eco=0.0 - ev=0.0 - ecoa=0.0 - if (nval.eq.0) return - - do 10 i1=1,nval - ity=iv(i1,1) - j(1)=iv(i1,2) - j(2)=iv(i1,3) - j(3)=iv(i1,4) - - if (j(2) .le. na_local) then - - la=iv(i1,5) - lb=iv(i1,6) - boa=bo(la)-cutof2 - bob=bo(lb)-cutof2 - if (boa.lt.zero.or.bob.lt.zero) goto 10 - - hl=h(i1) ! Calculated earlier in routine calval -********************************************************************** -* * -* Calculate valency angle energy * -* * -********************************************************************** - nbocen=ia(j(2),2) - sbo2=0.0 - vmbo=1.0 - - do i2=1,nbocen - ibv=nubon2(j(2),i2) - if (bo(ibv).gt.0.0) then - vmbo=vmbo*exp(-bo(ibv)**8) - sbo2=sbo2+bopi(ibv)+bopi2(ibv) - endif - end do - - ity2=ia(j(2),1) -* exbo=abo(j(2))-stlp(ia(j(2),1)) - exbo=abo(j(2))-valf(ity2) -* if (exbo.gt.zero) exbo=zero -* expov=exp(vka8(ity)*exbo) -* expov2=exp(-vpar(13)*exbo) -* htov1=2.0+expov2 -* htov2=1.0+expov+expov2 -* evboadj=htov1/htov2 - evboadj=1.0 - expun=exp(-vkac(ity)*exbo) - expun2=exp(vpar(15)*exbo) - htun1=2.0+expun2 - htun2=1.0+expun+expun2 - evboadj2=vval4(ity2)-(vval4(ity2)-1.0)*htun1/htun2 -********************************************************************** -* * -* Calculate number of lone pairs * -* * -********************************************************************** - dsbo2dvlp=(1.0-vmbo) - vlpadj=zero - exlp1=abo(j(2))-stlp(ia(j(2),1)) - exlp2=2.0*int(exlp1/2.0) - exlp=exlp1-exlp2 - if (exlp.lt.zero) then -* expvlp=exp(-vpar(16)*(2.0+exlp)*(2.0+exlp)) -* vlpadj=expvlp-int(exlp1/2.0) -* dsbo2dvlp=(1.0-vmbo)*(1.0-vpar(34)*2.0* -* $(2.0+exlp)*vpar(16)*expvlp) - vlpadj=vlp(j(2)) - dsbo2dvlp=(1.0-vmbo)*(1.0+vpar(34)*dvlpdsbo(j(2))) - end if - - sbo2=sbo2+(1.0-vmbo)*(-exbo-vpar(34)*vlpadj) - dsbo2dvmbo=exbo+vpar(34)*vlpadj - - sbo2h=sbo2 - powv=vpar(17) - if (sbo2.le.0.0) sbo2h=0.0 - if (sbo2.gt.0.0.and.sbo2.le.1.0) sbo2h=sbo2**powv - if (sbo2.gt.1.0.and.sbo2.lt.2.0) sbo2h=2.0-(2.0-sbo2)**powv - if (sbo2.gt.2.0) sbo2h=2.0 - thba=th0(ity) - expsbo=exp(-vpar(18)*(2.0-sbo2h)) - thetao=180.0-thba*(1.0-expsbo) - - thetao=thetao*dgrrdn - thdif=(thetao-hl) - thdi2=thdif*thdif - dthsbo=dgrrdn*thba*vpar(18)*expsbo - if (sbo2.lt.0.0) dthsbo=zero - if (sbo2.gt.0.0.and.sbo2.le.1.0) - $dthsbo=powv*(sbo2**(powv-1.0))*dgrrdn*thba*vpar(18)*expsbo - if (sbo2.gt.1.0.and.sbo2.lt.2.0) - $dthsbo=powv*((2.0-sbo2)**(powv-1.0))*dgrrdn*thba*vpar(18)*expsbo - if (sbo2.gt.2.0) dthsbo=zero - - exphu=vka(ity)*exp(-vka3(ity)*thdi2) - exphu2=vka(ity)-exphu - if (vka(ity).lt.zero) exphu2=exphu2-vka(ity) !To avoid linear Me-H-Me angles (6/6/06) - boap=boa**vval2(ity) - boap2=boa**(vval2(ity)-1.0) - bobp=bob**vval2(ity) - bobp2=bob**(vval2(ity)-1.0) - exa=exp(-vval1(ity2)*boap) - exb=exp(-vval1(ity2)*bobp) - dexadboa=vval2(ity)*vval1(ity2)*exa*boap2 - dexbdbob=vval2(ity)*vval1(ity2)*exb*bobp2 - exa2=(1.0-exa) - exb2=(1.0-exb) - - evh=evboadj2*evboadj*exa2*exb2*exphu2 - devdlb=evboadj2*evboadj*dexbdbob*exa2*exphu2 - devdla=evboadj2*evboadj*dexadboa*exb2*exphu2 - devdsbo=2.0*evboadj2*evboadj*dthsbo*exa2*exb2* - $vka3(ity)*thdif*exphu - devdh=-2.0*evboadj2*evboadj*exa2*exb2*vka3(ity)*thdif*exphu - - devdsbo2= - $evboadj*exa2*exb2*exphu2*(vval4(ity2)-1.0)*(-vpar(15)*expun2/htun2 - $+htun1*(vpar(15)*expun2-vkac(ity)*expun)/(htun2*htun2)) - -* devdsbo2=-evboadj2*exa2*exb2*exphu2*(vpar(13)*expov2/htov2+ -* $htov1*(vka8(ity)*expov-vpar(13)*expov2)/(htov2*htov2))+ -* $evboadj*exa2*exb2*exphu2*(vpar(14)-1.0)*(-vpar(15)*expun2/htun2 -* $+htun1*(vpar(15)*expun2-vkac(ity)*expun)/(htun2*htun2)) - - if (j(2) .le. na_local) then - ev=ev+evh - estrain(j(2))=estrain(j(2))+evh !central atom energy - endif - -* write (64,'(4i8,18f8.2)')mdstep,j(1),j(2),j(3),sbo2,sbo2h, -* $thetao*rdndgr,hl*rdndgr,bo(la),bo(lb),bopi(la), -* $vlp(j(2)),exbo,vlpadj,vmbo,evh,ev,vka(ity) -********************************************************************** -* * -* Calculate penalty for two double bonds in valency angle * -* * -********************************************************************** - exbo=abo(j(2))-aval(ia(j(2),1)) - expov=exp(vpar(22)*exbo) - expov2=exp(-vpar(21)*exbo) - htov1=2.0+expov2 - htov2=1.0+expov+expov2 - ecsboadj=htov1/htov2 - exphu1=exp(-vpar(20)*(boa-2.0)*(boa-2.0)) - exphu2=exp(-vpar(20)*(bob-2.0)*(bob-2.0)) - - epenh=vkap(ity)*ecsboadj*exphu1*exphu2 - estrain(j(2))=estrain(j(2))+epenh - epen=epen+epenh - decoadboa=-2.0*vpar(20)*epenh*(boa-2.0) - decoadbob=-2.0*vpar(20)*epenh*(bob-2.0) - - decdsbo2=-vkap(ity)*exphu1*exphu2*(vpar(21)*expov2/htov2+htov1* - $(vpar(22)*expov-vpar(21)*expov2)/(htov2*htov2)) -********************************************************************** -* * -* Calculate valency angle conjugation energy * -* * -********************************************************************** - unda=abo(j(1))-boa -* ovb=abo(j(2))-valf(ia(j(2),1)) - ovb=abo(j(2))-vval3(ia(j(2),1)) !Modification for Ru 7/6/2004 - - undc=abo(j(3))-bob - ba=(boa-1.50)*(boa-1.50) - bb=(bob-1.50)*(bob-1.50) - exphua=exp(-vpar(31)*ba) - exphub=exp(-vpar(31)*bb) - exphuua=exp(-vpar(39)*unda*unda) - exphuob=exp(vpar(3)*ovb) - exphuuc=exp(-vpar(39)*undc*undc) - hulpob=1.0/(1.0+exphuob) - ecoah=vka8(ity)*exphua*exphub*exphuua*exphuuc*hulpob - decodbola=-2.0*vka8(ity)*(boa-1.50)*vpar(31)*exphua*exphub - $*exphuua*exphuuc*hulpob+vpar(39)*vka8(ity)*exphua*exphub* - $exphuua*exphuuc*hulpob*2.0*unda - decodbolb=-2.0*vka8(ity)*(bob-1.50)*vpar(31)*exphua*exphub - $*exphuua*exphuuc*hulpob+vpar(39)*vka8(ity)*exphua*exphub* - $exphuua*exphuuc*hulpob*2.0*undc - decodboua=-2.0*unda*vka8(ity)*vpar(39)*exphua*exphub - $*exphuua*exphuuc*hulpob - decodbouc=-2.0*undc*vka8(ity)*vpar(39)*exphua*exphub - $*exphuua*exphuuc*hulpob - decodboob=-vka8(ity)*exphua*exphub*exphuua*exphuuc*hulpob* - $hulpob*vpar(3)*exphuob -* decodboob=zero -* decodboua=zero -* decodbouc=zero - - ecoa=ecoa+ecoah - estrain(j(2))=estrain(j(2))+ecoah !central atom energy - -********************************************************************** -* * -* Calculate derivative valency energy to cartesian coordinates * -* * -********************************************************************** - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do k1=1,3 - do k2=1,3 - ftmp = devdh*dhdc(i1,k1,k2) - d(k1,j(k2))=d(k1,j(k2))+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(j(k2),k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/3 - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do k2=1,3 - ihu=j(k2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i2=1,idbo1(la) - ihu=idbo(la,i2) - do k1=1,3 - ftmp = (devdla+decoadboa+decodbola)* - $dbondc(la,k1,i2) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(la) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i2=1,idbo1(la) - ihu=idbo(la,i2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i2=1,idbo1(lb) - ihu=idbo(lb,i2) - do k1=1,3 - ftmp = (devdlb+decoadbob+decodbolb)* - $dbondc(lb,k1,i2) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(lb) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i2=1,idbo1(lb) - ihu=idbo(lb,i2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - do i2=1,nbocen - j5=ia(j(2),2+i2) - ibv=nubon2(j(2),i2) - if (bo(ibv).gt.0.0) then - dvmbodbo=-vmbo*8.0*bo(ibv)**7 - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i3=1,idbo1(ibv) - ihu=idbo(ibv,i3) - do k1=1,3 - ftmp = (-dsbo2dvlp*devdsbo+devdsbo2+decdsbo2 - $+dvmbodbo*dsbo2dvmbo*devdsbo)* - $dbondc(ibv,k1,i3)+devdsbo*(dbopindc(ibv,k1,i3)+ - $dbopi2ndc(ibv,k1,i3)) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ibv) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i3=1,idbo1(ibv) - ihu=idbo(ibv,i3) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - endif - end do - - do i2=1,ia(j(1),2) - j5=ia(j(1),2+i2) - ibv=nubon2(j(1),i2) - if (bo(ibv).gt.0.0) then - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i3=1,idbo1(ibv) - ihu=idbo(ibv,i3) - do k1=1,3 - ftmp = decodboua*dbondc(ibv,k1,i3) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ibv) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i3=1,idbo1(ibv) - ihu=idbo(ibv,i3) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - endif - end do - - do i2=1,ia(j(2),2) - j5=ia(j(2),2+i2) - ibv=nubon2(j(2),i2) - if (bo(ibv).gt.0.0) then - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i3=1,idbo1(ibv) - ihu=idbo(ibv,i3) - do k1=1,3 - ftmp = decodboob*dbondc(ibv,k1,i3) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ibv) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i3=1,idbo1(ibv) - ihu=idbo(ibv,i3) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - endif - end do - - do i2=1,ia(j(3),2) - j5=ia(j(3),2+i2) - ibv=nubon2(j(3),i2) - if (bo(ibv).gt.0.0) then - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i3=1,idbo1(ibv) - ihu=idbo(ibv,i3) - do k1=1,3 - ftmp = decodbouc*dbondc(ibv,k1,i3) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ibv) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i3=1,idbo1(ibv) - ihu=idbo(ibv,i3) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - endif - end do - - endif - - 10 continue - - return - end -********************************************************************** -********************************************************************** - - subroutine hbond - -********************************************************************** -#include "cbka.blk" -#include "cbkbo.blk" -#include "cbkconst.blk" -#include "cbkc.blk" -#include "cbkd.blk" -#include "cbkdcell.blk" -#include "cbkenergies.blk" -#include "cbkidbo.blk" -#include "cbksrthb.blk" -#include "control.blk" -#include "cbkhbond.blk" -#include "small.blk" - dimension drda(3),j(3),dvdc(3,3),dargdc(3,3) - dimension virial_tmp(3,3),virialsym(6) -********************************************************************** -* * -* Calculate hydrogen bond energies and first derivatives * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In hbond' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - ehb=zero - do 10 i1=1,nhb - ityhb=ihb(i1,1) - j(1)=ihb(i1,2) - j(2)=ihb(i1,3) - j(3)=ihb(i1,4) - la=ihb(i1,5) - boa=bo(la) - call dista2(j(2),j(3),rda,dxm,dym,dzm) - drda(1)=dxm/rda - drda(2)=dym/rda - drda(3)=dzm/rda - call calvalhb(j(1),j(2),j(3),ix,iy,iz,arg,hhb(i1),dvdc,dargdc) - rhu1=rhb(ityhb)/rda - rhu2=rda/rhb(ityhb) - sinhu=sin(hhb(i1)/2.0) - sin2=sinhu*sinhu - exphu1=exp(-vhb1(ityhb)*boa) - exphu2=exp(-vhb2(ityhb)*(rhu1+rhu2-2.0)) - if (lhbnew .eq. 0) then - ehbh=(1.0-exphu1)*dehb(ityhb)*exphu2*sin2*sin2*sin2*sin2 - else - ehbh=(1.0-exphu1)*dehb(ityhb)*exphu2*sin2*sin2 - endif - ehb=ehb+ehbh - estrain(j(2))=estrain(j(2))+ehbh !2nd atom energy - -********************************************************************** -* * -* Calculate first derivatives * -* * -********************************************************************** - if (lhbnew .eq. 0) then - dehbdbo=vhb1(ityhb)*exphu1*dehb(ityhb)*exphu2*sin2*sin2* - $ sin2*sin2 - dehbdv=(1.0-exphu1)*dehb(ityhb)*exphu2* - $ 4.0*sin2*sin2*sin2*sinhu*cos(hhb(i1)/2.0) - dehbdrda=(1.0-exphu1)*dehb(ityhb)*sin2*sin2*sin2*sin2* - $ vhb2(ityhb)*(rhb(ityhb)/(rda*rda)-1.0/rhb(ityhb))*exphu2 - else - dehbdbo=vhb1(ityhb)*exphu1*dehb(ityhb)*exphu2*sin2*sin2 - dehbdv=(1.0-exphu1)*dehb(ityhb)*exphu2* - $ 2.0*sin2*sinhu*cos(hhb(i1)/2.0) - dehbdrda=(1.0-exphu1)*dehb(ityhb)*sin2*sin2* - $ vhb2(ityhb)*(rhb(ityhb)/(rda*rda)-1.0/rhb(ityhb))*exphu2 - endif - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do k1=1,3 - ftmp = dehbdrda*drda(k1) - d(k1,j(2))=d(k1,j(2))+ftmp - d(k1,j(3))=d(k1,j(3))-ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ - $ ftmp*c(j(2),k1p)-ftmp*c(j(3),k1p) - end do - endif - - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/2 - do k1 = 1,6 - vtmp = virialsym(k1)*frac - ihu = j(2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - ihu = j(3) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - endif - - endif - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do k1=1,3 - do k2=1,3 - ftmp = dehbdv*dvdc(k1,k2) - d(k1,j(k2))=d(k1,j(k2))+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(j(k2),k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/3 - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do k2=1,3 - ihu=j(k2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i2=1,idbo1(la) - ihu=idbo(la,i2) - do k1=1,3 - ftmp = dehbdbo*dbondc(la,k1,i2) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(la) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i2=1,idbo1(la) - ihu=idbo(la,i2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - 10 continue - return - end - -********************************************************************** -********************************************************************** - - subroutine torang - -********************************************************************** -#include "cbka.blk" -#include "cbkabo.blk" -#include "cbkbo.blk" -#include "cbkbopi.blk" -#include "cbkc.blk" -#include "cbkconst.blk" -#include "cbkd.blk" -#include "cbkdbopindc.blk" -#include "cbkdcell.blk" -#include "cbkdhdc.blk" -#include "cbkdrdc.blk" -#include "cbkenergies.blk" -#include "cbkff.blk" -#include "cbkfftorang.blk" -#include "cbkh.blk" -#include "cbkia.blk" -#include "cbkidbo.blk" -#include "cbkinit.blk" -#include "cbknubon2.blk" -#include "cbkrbo.blk" -#include "cbktorang.blk" -#include "cbktorsion.blk" -#include "cbktregime.blk" -#include "cbkvalence.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "small.blk" - - DIMENSION A(3),DRDA(3),DADC(4),DRADC(3,4),DRBDC(3,4), - $DRCDC(3,4),DHDDC(3,4),DHEDC(3,4),DRVDC(3,4),DTDC(3,4), - $DNDC(3,4) - dimension j(4),dh1rdc(3,3),dh2rdc(3,3),dargdc(3,3) - dimension virial_tmp(3,3),virialsym(6) -********************************************************************** -* * -* Calculate torsion angle energies and first derivatives * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In torang' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - do k1=1,3 - do k2=1,4 - dhddc(k1,k2)=0.0 - dhedc(k1,k2)=0.0 - dradc(k1,k2)=0.0 - drbdc(k1,k2)=0.0 - drcdc(k1,k2)=0.0 - end do - end do - et=0.0 - eth12=0.0 - eco=0.0 - dadc(1)=1.0 - dadc(2)=0.0 - dadc(3)=0.0 - dadc(4)=-1.0 - if (ntor.eq.0) return - - do 10 i1=1,ntor - j(1)=it(i1,2) - j(2)=it(i1,3) - j(3)=it(i1,4) - j(4)=it(i1,5) - - ity=it(i1,1) - la=it(i1,6) - lb=it(i1,7) - lc=it(i1,8) - call calvalres(j(1),j(2),j(3),arg1,ht1,dh1rdc,dargdc) - call calvalres(j(2),j(3),j(4),arg2,ht2,dh2rdc,dargdc) - boa=bo(la)-cutof2 - bob=bo(lb)-cutof2 - boc=bo(lc)-cutof2 - if (boa.lt.zero.or.bob.lt.zero.or.boc.lt.zero) - $goto 10 - r42=0.0 - ivl1=ibsym(la) - ivl2=ibsym(lb) - ivl3=ibsym(lc) - isign1=1 - isign2=1 - isign3=1 - rla=rbo(la) - rlb=rbo(lb) - - call dista2(j(1),j(4),r4,a(1),a(2),a(3)) -********************************************************************** -* * -* Determine torsion angle * -* * -********************************************************************** - d142=r4*r4 - rla=rbo(la) - rlb=rbo(lb) - rlc=rbo(lc) - coshd=cos(ht1) - coshe=cos(ht2) - sinhd=sin(ht1) - sinhe=sin(ht2) - poem=2.0*rla*rlc*sinhd*sinhe - poem2=poem*poem - tel=rla*rla+rlb*rlb+rlc*rlc-d142-2.0*(rla*rlb*coshd-rla*rlc* - $coshd*coshe+rlb*rlc*coshe) - if (poem.lt.1e-20) poem=1e-20 - arg=tel/poem - if (arg.gt.1.0) arg=1.0 - if (arg.lt.-1.0) arg=-1.0 - arg2=arg*arg - thg(i1)=acos(arg)*rdndgr - k1=j(1) - k2=j(2) - k3=j(3) - k4=j(4) - call dista2(k3,k2,dis,x3,y3,z3) - y32z32=y3*y3+z3*z3 - wort1=sqrt(y32z32)+1e-6 - wort2=sqrt(y32z32+x3*x3)+1e-6 -* if (wort1.lt.1e-6) wort1=1e-6 -* if (wort2.lt.1e-6) wort2=1e-6 - sinalf=y3/wort1 - cosalf=z3/wort1 - sinbet=x3/wort2 - cosbet=wort1/wort2 - call dista2(k1,k2,dis,x1,y1,z1) - x1=x1*cosbet-y1*sinalf*sinbet-z1*cosalf*sinbet - y1=y1*cosalf-z1*sinalf - wort3=sqrt(x1*x1+y1*y1)+1e-6 -* if (wort3.lt.1e-6) wort3=1e-6 - singam=y1/wort3 - cosgam=x1/wort3 - call dista2(k4,k2,dis,x4,y4,z4) - x4=x4*cosbet-y4*sinalf*sinbet-z4*cosalf*sinbet - y4=y4*cosalf-z4*sinalf - y4=x4*singam-y4*cosgam - if (y4.gt.0.0) thg(i1)=-thg(i1) - if (thg(i1).lt.-179.999999d0) thg(i1)=-179.999999d0 - if (thg(i1).gt.179.999999d0) thg(i1)=179.999999d0 - th2=thg(i1)*dgrrdn -********************************************************************** -* * -* Calculate torsion angle energy * -* * -********************************************************************** - exbo1=abo(j(2))-valf(ia(j(2),1)) - exbo2=abo(j(3))-valf(ia(j(3),1)) - htovt=exbo1+exbo2 - expov=exp(vpar(26)*htovt) - expov2=exp(-vpar(25)*(htovt)) - htov1=2.0+expov2 - htov2=1.0+expov+expov2 - etboadj=htov1/htov2 - - btb2=bopi(lb)-1.0+etboadj - bo2t=1.0-btb2 - bo2p=bo2t*bo2t - bocor2=exp(v4(ity)*bo2p) - - hsin=sinhd*sinhe - ethhulp=0.50*v1(ity)*(1.0+arg)+v2(ity)*bocor2*(1.0-arg2)+ - $v3(ity)*(0.50+2.0*arg2*arg-1.50*arg) - - exphua=exp(-vpar(24)*boa) - exphub=exp(-vpar(24)*bob) - exphuc=exp(-vpar(24)*boc) - bocor4=(1.0-exphua)*(1.0-exphub)*(1.0-exphuc) - eth=hsin*ethhulp*bocor4 - - detdar=hsin*bocor4*(0.50*v1(ity)-2.0*v2(ity)*bocor2*arg+ - $v3(ity)*(6.0*arg2-1.5d0)) - detdhd=coshd*sinhe*bocor4*ethhulp - detdhe=sinhd*coshe*bocor4*ethhulp - - detdboa=vpar(24)*exphua*(1.0-exphub)*(1.0-exphuc)*ethhulp*hsin - detdbopib=-bocor4*2.0*v4(ity)*v2(ity)* - $bo2t*bocor2*(1.0-arg2)*hsin - detdbob=vpar(24)*exphub*(1.0-exphua)* - $(1.0-exphuc)*ethhulp*hsin - detdboc=vpar(24)*exphuc*(1.0-exphua)* - $(1.0-exphub)*ethhulp*hsin - - detdsbo1=-(detdbopib)* - $(vpar(25)*expov2/htov2+htov1* - $(vpar(26)*expov-vpar(25)*expov2)/(htov2*htov2)) - - et=et+eth - estrain(j(2))=estrain(j(2))+0.50*eth !2nd atom energy - estrain(j(3))=estrain(j(3))+0.50*eth !3rd atom energy - -********************************************************************** -* * -* Calculate conjugation energy * -* * -********************************************************************** - ba=(boa-1.50)*(boa-1.50) - bb=(bob-1.50)*(bob-1.50) - bc=(boc-1.50)*(boc-1.50) - exphua1=exp(-vpar(28)*ba) - exphub1=exp(-vpar(28)*bb) - exphuc1=exp(-vpar(28)*bc) - sbo=exphua1*exphub1*exphuc1 - dbohua=-2.0*(boa-1.50)*vpar(28)*exphua1*exphub1*exphuc1 - dbohub=-2.0*(bob-1.50)*vpar(28)*exphua1*exphub1*exphuc1 - dbohuc=-2.0*(boc-1.50)*vpar(28)*exphua1*exphub1*exphuc1 - arghu0=(arg2-1.0)*sinhd*sinhe - ehulp=vconj(ity)*(arghu0+1.0) - ecoh=ehulp*sbo - decodar=sbo*vconj(ity)*2.0*arg*sinhd*sinhe - decodbola=dbohua*ehulp - decodbolb=dbohub*ehulp - decodbolc=dbohuc*ehulp - decodhd=coshd*sinhe*vconj(ity)*sbo*(arg2-1.0) - decodhe=coshe*sinhd*vconj(ity)*sbo*(arg2-1.0) - - eco=eco+ecoh - estrain(j(2))=estrain(j(2))+0.50*ecoh !2nd atom energy - estrain(j(3))=estrain(j(3))+0.50*ecoh !3rd atom energy - - 1 continue -********************************************************************** -* * -* Calculate derivative torsion angle and conjugation energy * -* to cartesian coordinates * -* * -********************************************************************** - SINTH=SIN(THG(i1)*DGRRDN) - IF (SINTH.GE.0.0.AND.SINTH.LT.1.0D-10) SINTH=1.0D-10 - IF (SINTH.LT.0.0.AND.SINTH.GT.-1.0D-10) SINTH=-1.0D-10 - IF (j(1).EQ.IB(LA,2)) THEN - DO K1=1,3 - DRADC(K1,1)=DRDC(LA,K1,1) - DRADC(K1,2)=DRDC(LA,K1,2) - end do - ELSE - DO K1=1,3 - DRADC(K1,1)=DRDC(LA,K1,2) - DRADC(K1,2)=DRDC(LA,K1,1) - end do - ENDIF - IF (j(2).EQ.IB(LB,2)) THEN - DO K1=1,3 - DRBDC(K1,2)=DRDC(LB,K1,1) - DRBDC(K1,3)=DRDC(LB,K1,2) - end do - ELSE - DO K1=1,3 - DRBDC(K1,2)=DRDC(LB,K1,2) - DRBDC(K1,3)=DRDC(LB,K1,1) - end do - ENDIF - IF (j(3).EQ.IB(LC,2)) THEN - DO K1=1,3 - DRCDC(K1,3)=DRDC(LC,K1,1) - DRCDC(K1,4)=DRDC(LC,K1,2) - end do - ELSE - DO K1=1,3 - DRCDC(K1,3)=DRDC(LC,K1,2) - DRCDC(K1,4)=DRDC(LC,K1,1) - end do - ENDIF - - do k1=1,3 - dhddc(1,k1)=dh1rdc(1,k1) - dhddc(2,k1)=dh1rdc(2,k1) - dhddc(3,k1)=dh1rdc(3,k1) - dhedc(1,k1+1)=dh2rdc(1,k1) - dhedc(2,k1+1)=dh2rdc(2,k1) - dhedc(3,k1+1)=dh2rdc(3,k1) - end do - -********************************************************************** -* write (64,*)j(1),j(2),j(3),j(4) -* do k1=1,3 -* write (64,'(10f12.4)')(dh1rdc(k1,k2),k2=1,3), -* $(dhdc(ld,k1,k2),k2=1,3),(dhddc(k1,k2),k2=1,4) -* write (64,'(10f12.4)')(dh2rdc(k1,k2),k2=1,3), -* $(dhdc(le,k1,k2),k2=1,3),(dhedc(k1,k2),k2=1,4) -* end do -* write (64,*) -********************************************************************** - HTRA=RLA+COSHD*(RLC*COSHE-RLB) - HTRB=RLB-RLA*COSHD-RLC*COSHE - HTRC=RLC+COSHE*(RLA*COSHD-RLB) - HTHD=RLA*SINHD*(RLB-RLC*COSHE) - HTHE=RLC*SINHE*(RLB-RLA*COSHD) - HNRA=RLC*SINHD*SINHE - HNRC=RLA*SINHD*SINHE - HNHD=RLA*RLC*COSHD*SINHE - HNHE=RLA*RLC*SINHD*COSHE - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - DO K1=1,3 - DRDA(K1)=A(K1)/R4 - DO K2=1,4 - DRVDC(K1,K2)=DRDA(K1)*DADC(K2) - DTDC(K1,K2)=2.0*(DRADC(K1,K2)*HTRA+DRBDC(K1,K2)*HTRB+DRCDC(K1,K2 - $)*HTRC-DRVDC(K1,K2)*R4+DHDDC(K1,K2)*HTHD+DHEDC(K1,K2)*HTHE) - DNDC(K1,K2)=2.0*(DRADC(K1,K2)*HNRA+DRCDC(K1,K2)*HNRC+DHDDC(K1,K2 - $)*HNHD+DHEDC(K1,K2)*HNHE) - DARGTDC(i1,K1,K2)=(DTDC(K1,K2)-ARG*DNDC(K1,K2))/POEM - - ftmp = DARGTDC(i1,K1,K2)*detdar+ - $dargtdc(i1,k1,k2)*decodar+(detdhd+decodhd)*dhddc(k1,k2)+ - $(detdhe+decodhe)*dhedc(k1,k2) - D(K1,J(K2))=D(K1,J(K2))+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(j(k2),k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/4 - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do k2=1,4 - ihu=j(k2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i2=1,idbo1(la) - ihu=idbo(la,i2) - do k1=1,3 - ftmp = dbondc(la,k1,i2)*(detdboa+decodbola) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(la) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i2=1,idbo1(la) - ihu=idbo(la,i2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i2=1,idbo1(lb) - ihu=idbo(lb,i2) - do k1=1,3 - ftmp = dbondc(lb,k1,i2)*(detdbob+decodbolb) - $ +dbopindc(lb,k1,i2)*detdbopib - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(lb) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i2=1,idbo1(lb) - ihu=idbo(lb,i2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i2=1,idbo1(lc) - ihu=idbo(lc,i2) - do k1=1,3 - ftmp = dbondc(lc,k1,i2)*(detdboc+decodbolc) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(lc) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i2=1,idbo1(lc) - ihu=idbo(lc,i2) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - do i2=1,ia(j(2),2) - iob=ia(j(2),2+i2) - ncubo=nubon2(j(2),i2) - if (bo(ncubo).gt.0.0) then - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i3=1,idbo1(ncubo) - ihu=idbo(ncubo,i3) - do k1=1,3 - ftmp = detdsbo1*dbondc(ncubo,k1,i3) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i3=1,idbo1(ncubo) - ihu=idbo(ncubo,i3) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - endif - end do - - do i2=1,ia(j(3),2) - iob=ia(j(3),2+i2) - ncubo=nubon2(j(3),i2) - if (bo(ncubo).gt.0.0) then - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do i3=1,idbo1(ncubo) - ihu=idbo(ncubo,i3) - do k1=1,3 - ftmp = detdsbo1*dbondc(ncubo,k1,i3) - d(k1,ihu)=d(k1,ihu)+ftmp - - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k1,k1p)=virial_tmp(k1,k1p)+ftmp*c(ihu,k1p) - end do - endif - - end do - end do - - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/idbo1(ncubo) - do k1 = 1,6 - vtmp = virialsym(k1)*frac - do i3=1,idbo1(ncubo) - ihu=idbo(ncubo,i3) - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - end do - endif - - endif - - endif - end do - - 10 continue - - return - end -********************************************************************** -********************************************************************** - - subroutine nonbon - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkch.blk" -#include "cbkconst.blk" -#include "cbkd.blk" -#include "cbkdcell.blk" -#include "cbkenergies.blk" -#include "cbkff.blk" -#include "cbkia.blk" -#include "cbknonbon.blk" -#include "cbkpairs.blk" -#include "cbknvlown.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "small.blk" - - dimension a(3),da(6) - dimension virial_tmp(3,3),virialsym(6) -********************************************************************** -* * -* Calculate vdWaals and Coulomb energies and derivatives * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In nonbon' -c$$$ call timer(65) -c$$$ end if - - ew=0.0 - ep=0.0 - - c1c=332.0638 - third=one/three - fothird=4.0/3.0 - twothird=2.0/3.0 - h15=(vpar(29)-1.0)/vpar(29) - - nptmp=0 - nstmp=0 - do 10 ivl=1,nvpair-nvlself -c Use precomputed midpoint criterion to decide if interaction is owned. - if (nvlown(ivl).eq.1) then - - i1=nvl1(ivl) - i2=nvl2(ivl) - - call dista2(i1,i2,rr,a(1),a(2),a(3)) - if (rr.gt.swb.or.rr.lt.0.001) goto 10 - - ity1=ia(i1,1) - ity2=ia(i2,1) - imol1=iag(i1,3+mbond) - imol2=iag(i2,3+mbond) - rr2=rr*rr - - sw=1.0 - sw1=0.0 - call taper(rr,rr2) -********************************************************************** -* * -* Calculate vdWaals energy * -* * -********************************************************************** - p1=p1co(ity1,ity2) - p2=p2co(ity1,ity2) - p3=p3co(ity1,ity2) - hulpw=(rr**vpar(29)+gamwco(ity1,ity2)) - rrw=hulpw**(1.0/vpar(29)) - h1=exp(p3*(1.0-rrw/p1)) - h2=exp(0.50*p3*(1.0-rrw/p1)) - - ewh=p2*(h1-2.0*h2) - rrhuw=rr**(vpar(29)-1.0) - dewdr=(p2*p3/p1)*(h2-h1)*rrhuw*(hulpw**(-h15)) - -********************************************************************** -* * -* Calculate Coulomb energy * -* * -********************************************************************** - q1q2=ch(i1)*ch(i2) - hulp1=(rr2*rr+gamcco(ity1,ity2)) - eph=c1c*q1q2/(hulp1**third) - depdr=-c1c*q1q2*rr2/(hulp1**fothird) -********************************************************************** -* * -* Taper correction * -* * -********************************************************************** - ephtap=eph*sw - depdrtap=depdr*sw+eph*sw1 - ewhtap=ewh*sw - dewdrtap=dewdr*sw+ewh*sw1 - -* write (64,*)i1,i2,p1,p2,p3,gamwco(ity1,ity2),vpar(29),ewh,ew - ew=ew+ewhtap - ep=ep+ephtap - estrain(i1)=estrain(i1)+0.50*(ewhtap+ephtap) !1st atom energy - estrain(i2)=estrain(i2)+0.50*(ewhtap+ephtap) !2nd atom energy - -********************************************************************** -* * -* Calculate derivatives vdWaals energy to cartesian * -* coordinates * -* * -********************************************************************** - - if (Lvirial.eq.1) then - do k1=1,3 - do k2=1,3 - virial_tmp(k1,k2) = 0.0 - end do - end do - endif - - do k4=1,3 - ftmp = (dewdrtap+depdrtap)*(a(k4)/rr) - d(k4,i1)=d(k4,i1)+ftmp - d(k4,i2)=d(k4,i2)-ftmp - if (Lvirial.eq.1) then - do k1p=1,3 - virial_tmp(k4,k1p)=virial_tmp(k4,k1p)+ - $ ftmp*c(i1,k1p)-ftmp*c(i2,k1p) - end do - endif - end do - - if (Lvirial.eq.1) then - virialsym(1) = virial_tmp(1,1) - virialsym(2) = virial_tmp(2,2) - virialsym(3) = virial_tmp(3,3) - virialsym(4) = virial_tmp(1,2) - virialsym(5) = virial_tmp(1,3) - virialsym(6) = virial_tmp(2,3) - do k1 = 1,6 - virial(k1) = virial(k1) + virialsym(k1) - end do - - if (Latomvirial.eq.1) then - frac = 1.0d0/2 - do k1 = 1,6 - vtmp = virialsym(k1)*frac - ihu=i1 - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - ihu=i2 - atomvirial(k1,ihu) = atomvirial(k1,ihu) + vtmp - end do - endif - - endif - - endif - - 10 continue - - return - end - -********************************************************************** -********************************************************************** - - subroutine efield - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkch.blk" -#include "cbkcha.blk" -#include "cbkd.blk" -#include "cbkefield.blk" -#include "cbkenergies.blk" -#include "cbktregime.blk" -#include "control.blk" -#include "small.blk" -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In efield' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if -********************************************************************** -* * -* Electric field * -* * -********************************************************************** - efi=0.0 - efix=0.0 - efiy=0.0 - efiz=0.0 - c1c=332.0638 !Coulomb energy conversion - c1=23.02 !conversion from kcal to eV - - if (ifieldx.eq.1) then - do i1=1,na - efih=vfieldx*c1*c1c*ch(i1)*c(i1,1) - efix=efix+efih - estrain(i1)=estrain(i1)+efih !atom energy - - defidc=c1*c1c*vfieldx*ch(i1) - d(1,i1)=d(1,i1)+defidc - end do - end if - - if (ifieldy.eq.1) then - do i1=1,na - efih=vfieldy*c1*c1c*ch(i1)*c(i1,2) - efiy=efiy+efih - estrain(i1)=estrain(i1)+efih !atom energy - - defidc=c1*c1c*vfieldy*ch(i1) - d(2,i1)=d(2,i1)+defidc - end do - end if - - if (ifieldz.eq.1) then - do i1=1,na - efih=vfieldz*c1*c1c*ch(i1)*c(i1,3) - efiz=efiz+efih - estrain(i1)=estrain(i1)+efih !atom energy - - defidc=c1*c1c*vfieldz*ch(i1) - d(3,i1)=d(3,i1)+defidc - end do - end if - - efi=efix+efiy+efiz - return - end -********************************************************************** -********************************************************************** - - subroutine restraint - -********************************************************************** -#include "cbka.blk" -#include "cbkatomcoord.blk" -#include "cbkc.blk" -#include "cbkconst.blk" -#include "cbkd.blk" -#include "cbkenergies.blk" -#include "cbkrestr.blk" -#include "cbktorang.blk" -#include "cbktorsion.blk" -#include "cbktregime.blk" -#include "control.blk" -#include "small.blk" -#include "cbkinit.blk" - dimension drda(3),j(4),dhrdc(3,3),dargdc(3,3) -********************************************************************** -* * -* Calculate distance restraint energy * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In restraint' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - do i1=1,nrestra - ih1=irstra(i1,1) - ih2=irstra(i1,2) - if (itend(i1).eq.0.or.(mdstep.gt.itstart(i1).and.mdstep.lt. - $itend(i1))) then - call dista2(ih1,ih2,rr,dx,dy,dz) - diffr=rr-rrstra(i1) -* diffr=rrstra(i1) - exphu=exp(-vkrst2(i1)*(diffr*diffr)) - erh=vkrstr(i1)*(1.0-exphu) - deresdr=2.0*vkrst2(i1)*diffr*vkrstr(i1)*exphu -* deresdr=-2.0*vkrst2(i1)*diffr*vkrstr(i1)*exphu - eres=eres+erh - drda(1)=dx/rr - drda(2)=dy/rr - drda(3)=dz/rr - do k1=1,3 - d(k1,ih1)=d(k1,ih1)+deresdr*drda(k1) - d(k1,ih2)=d(k1,ih2)-deresdr*drda(k1) - end do - end if - end do - -********************************************************************** -* * -* Calculate angle restraint energy * -* * -********************************************************************** - do i1=1,nrestrav - j(1)=irstrav(i1,1) - j(2)=irstrav(i1,2) - j(3)=irstrav(i1,3) - ittr=0 -* do i2=1,nval -* if (j(1).eq.iv(i2,2).and.j(2).eq.iv(i2,3).and.j(3).eq.iv(i2,4)) -* $ittr=i2 -* end do -* if (ittr.eq.0) stop 'Wrong valence angle restraint' - call calvalres(j(1),j(2),j(3),arg,hr,dhrdc,dargdc) - vaval=hr*rdndgr - diffv=-(vaval-vrstra(i1))*dgrrdn - exphu=exp(-vkr2v(i1)*(diffv*diffv)) - erh=vkrv(i1)*(1.0-exphu) - deresdv=-2.0*vkr2v(i1)*diffv*vkrv(i1)*exphu - eres=eres+erh - do k1=1,3 - do k2=1,3 - d(k1,j(k2))=d(k1,j(k2))+deresdv*dhrdc(k1,k2) - end do - end do - - end do - -********************************************************************** -* * -* Calculate torsion restraint energy * -* * -********************************************************************** - do i1=1,nrestrat - j(1)=irstrat(i1,1) - j(2)=irstrat(i1,2) - j(3)=irstrat(i1,3) - j(4)=irstrat(i1,4) - ittr=0 - do i2=1,ntor - if (j(1).eq.it(i2,2).and.j(2).eq.it(i2,3).and.j(3).eq.it(i2,4) - $.and.j(4).eq.it(i2,5)) ittr=i2 - if (j(4).eq.it(i2,2).and.j(3).eq.it(i2,3).and.j(2).eq.it(i2,4) - $.and.j(1).eq.it(i2,5)) ittr=i2 - end do - if (ittr.eq.0) then - write (*,*)'Wrong torsion restraint' - write (*,*)i1,j(1),j(2),j(3),j(4) - stop 'Wrong torsion restraint' - end if - vtor=thg(ittr) - difft=-(vtor-trstra(i1))*dgrrdn - exphu=exp(-vkr2t(i1)*(difft*difft)) - erh=vkrt(i1)*(1.0-exphu) - deresdt=2.0*vkr2t(i1)*difft*vkrt(i1)*exphu - if (vtor.lt.zero) deresdt=-deresdt - eres=eres+erh - do k1=1,3 - do k2=1,4 - d(k1,j(k2))=d(k1,j(k2))+deresdt*dargtdc(ittr,k1,k2) - end do - end do - - end do -********************************************************************** -* * -* Calculate mass centre restraint energy * -* * -********************************************************************** - do i1=1,nrestram - j1=irstram(i1,2) - j2=irstram(i1,3) - j3=irstram(i1,4) - j4=irstram(i1,5) - kdir=irstram(i1,1) - cmx1=0.0 - cmy1=0.0 - cmz1=0.0 - cmx2=0.0 - cmy2=0.0 - cmz2=0.0 - summas1=0.0 - summas2=0.0 - do i2=j1,j2 - cmx1=cmx1+c(i2,1)*xmasat(i2) - cmy1=cmy1+c(i2,2)*xmasat(i2) - cmz1=cmz1+c(i2,3)*xmasat(i2) - summas1=summas1+xmasat(i2) - end do - cmx1=cmx1/summas1 - cmy1=cmy1/summas1 - cmz1=cmz1/summas1 - if (mdstep.lt.2) then - rmstrax(i1)=cmx1 - rmstray(i1)=cmy1 - rmstraz(i1)=cmz1 - end if - if (kdir.le.3) then - do i2=j3,j4 - cmx2=cmx2+c(i2,1)*xmasat(i2) - cmy2=cmy2+c(i2,2)*xmasat(i2) - cmz2=cmz2+c(i2,3)*xmasat(i2) - summas2=summas2+xmasat(i2) - end do - cmx2=cmx2/summas2 - cmy2=cmy2/summas2 - cmz2=cmz2/summas2 - end if - if (kdir.eq.1) dist=cmx1-cmx2 - if (kdir.eq.2) dist=cmy1-cmy2 - if (kdir.eq.3) dist=cmz1-cmz2 - if (kdir.eq.4) then - distx=cmx1-rmstrax(i1) - disty=cmy1-rmstray(i1) - distz=cmz1-rmstraz(i1) - dist=sqrt(distx*distx+disty*disty+distz*distz) - end if - dismacen(i1)=dist - dist=dist-rmstra1(i1) - erh=rmstra2(i1)*dist*dist - deresdr=2.0*dist*rmstra2(i1) -* exphu=exp(-rmstra3(i1)*(dist*dist)) -* erh=rmstra2(i1)*(1.0-exphu) -* deresdr=2.0*rmstra3(i1)*dist*rmstra2(i1)*exphu - eres=eres+erh - if (kdir.le.3) then - do i2=j1,j2 - d(kdir,i2)=d(kdir,i2)+deresdr*xmasat(i2)/summas1 - end do - do i2=j3,j4 - d(kdir,i2)=d(kdir,i2)-deresdr*xmasat(i2)/summas2 - end do - end if - if (kdir.eq.4.and.mdstep.gt.5) then - do i2=j1,j2 - d(1,i2)=d(1,i2)+deresdr*(distx/dist)*(xmasat(i2)/summas1) - d(2,i2)=d(2,i2)+deresdr*(disty/dist)*(xmasat(i2)/summas1) - d(3,i2)=d(3,i2)+deresdr*(distz/dist)*(xmasat(i2)/summas1) - end do - end if - end do -********************************************************************** -* * -* Calculate morphing energy * -* * -********************************************************************** - if (imorph.eq.1) then - distot=zero - do i1=1,na - dmx=c(i1,1)-cmo(i1,1) - dmy=c(i1,2)-cmo(i1,2) - dmz=c(i1,3)-cmo(i1,3) - dism=sqrt(dmx*dmx+dmy*dmy+dmz*dmz) - distot=distot+dism -* exphu=exp(-vmo2(i1)*(dism*dism)) -* erh=vmo1(i1)*(1.0-exphu) - erh=vmo1(i1)*dism - eres=eres+erh -* deresddis=2.0*vmo2(i1)*dism*vmo1(i1)*exphu - deresddis=vmo1(i1) - drda1=dmx/dism - drda2=dmy/dism - drda3=dmz/dism - d(1,i1)=d(1,i1)+deresddis*drda1 - d(2,i1)=d(2,i1)+deresddis*drda2 - d(3,i1)=d(3,i1)+deresddis*drda3 - end do - - end if - - - return - end -********************************************************************** -******************************************************************** - - subroutine calvalres (ja1,ja2,ja3,arg,hr,dhrdc,dargdc) - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" - dimension a(3),b(3),j(3),dradc(3,3),drbdc(3,3),dtdc(3,3), - $dargdc(3,3),dndc(3,3),dadc(3),dbdc(3),dhrdc(3,3) -********************************************************************** -* * -* Calculate valency angles and their derivatives to cartesian * -* coordinates for restraint calculations * -* * -********************************************************************** -c$$$* if (ndebug.eq.1) then -c$$$C* open (65,file='fort.65',status='unknown',access='append') -c$$$* write (65,*) 'In calvalres' -c$$$* call timer(65) -c$$$* close (65) -c$$$* end if - - dadc(1)=-1.0 - dadc(2)=1.0 - dadc(3)=0.0 - dbdc(1)=0.0 - dbdc(2)=1.0 - dbdc(3)=-1.0 - do k1=1,3 - do k2=1,3 - dradc(k1,k2)=0.0 - drbdc(k1,k2)=0.0 - end do - end do -********************************************************************** -* * -* Determine valency angle * -* * -********************************************************************** - call dista2(ja1,ja2,rla,dx1,dy1,dz1) - call dista2(ja2,ja3,rlb,dx2,dy2,dz2) - - a(1)=-dx1 - a(2)=-dy1 - a(3)=-dz1 - b(1)=dx2 - b(2)=dy2 - b(3)=dz2 - poem=rla*rlb - tel=a(1)*b(1)+a(2)*b(2)+a(3)*b(3) - arg=tel/poem - arg2=arg*arg - s1ma22=1.0-arg2 - if (s1ma22.lt.1.0d-10) s1ma22=1.0d-10 - s1ma2=sqrt(s1ma22) - if (arg.gt.1.0) arg=1.0 - if (arg.lt.-1.0) arg=-1.0 - hr=acos(arg) -********************************************************************** -* * -* Calculate derivative valency angle to cartesian coordinates * -* * -********************************************************************** - do k1=1,3 - dradc(k1,1)=-a(k1)/rla - dradc(k1,2)=a(k1)/rla - end do - - do k1=1,3 - drbdc(k1,2)=b(k1)/rlb - drbdc(k1,3)=-b(k1)/rlb - end do - - do k1=1,3 - do k2=1,3 - dndc(k1,k2)=rla*drbdc(k1,k2)+rlb*dradc(k1,k2) - dtdc(k1,k2)=a(k1)*dbdc(k2)+b(k1)*dadc(k2) - dargdc(k1,k2)=(dtdc(k1,k2)-arg*dndc(k1,k2))/poem - dhrdc(k1,k2)=-dargdc(k1,k2)/s1ma2 - end do - end do - - 10 continue - - return - end -********************************************************************** -******************************************************************** - - subroutine calvalhb (ja1,ja2,ja3,ix,iy,iz,arg,hr,dhrdc,dargdc) - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" - dimension a(3),b(3),j(3),dradc(3,3),drbdc(3,3),dtdc(3,3), - $dargdc(3,3),dndc(3,3),dadc(3),dbdc(3),dhrdc(3,3) -********************************************************************** -* * -* Calculate valency angles and their derivatives to cartesian * -* coordinates for hydrogen bond calculations * -* * -********************************************************************** -c$$$* if (ndebug.eq.1) then -c$$$* open (65,file='fort.65',status='unknown',access='append') -c$$$* write (65,*) 'In calvalhb' -c$$$* call timer(65) -c$$$* close (65) -c$$$* end if - - dadc(1)=-1.0 - dadc(2)=1.0 - dadc(3)=0.0 - dbdc(1)=0.0 - dbdc(2)=1.0 - dbdc(3)=-1.0 - do k1=1,3 - do k2=1,3 - dradc(k1,k2)=0.0 - drbdc(k1,k2)=0.0 - end do - end do -********************************************************************** -* * -* Determine valency angle * -* * -********************************************************************** - call dista2(ja1,ja2,rla,dx1,dy1,dz1) - call dista2(ja2,ja3,rlb,dx2,dy2,dz2) - - a(1)=-dx1 - a(2)=-dy1 - a(3)=-dz1 - b(1)=dx2 - b(2)=dy2 - b(3)=dz2 - poem=rla*rlb - tel=a(1)*b(1)+a(2)*b(2)+a(3)*b(3) - arg=tel/poem - arg2=arg*arg - s1ma22=1.0-arg2 - if (s1ma22.lt.1.0d-10) s1ma22=1.0d-10 - s1ma2=sqrt(s1ma22) - if (arg.gt.1.0) arg=1.0 - if (arg.lt.-1.0) arg=-1.0 - hr=acos(arg) -********************************************************************** -* * -* Calculate derivative valency angle to cartesian coordinates * -* * -********************************************************************** - do k1=1,3 - dradc(k1,1)=-a(k1)/rla - dradc(k1,2)=a(k1)/rla - end do - - do k1=1,3 - drbdc(k1,2)=b(k1)/rlb - drbdc(k1,3)=-b(k1)/rlb - end do - - do k1=1,3 - do k2=1,3 - dndc(k1,k2)=rla*drbdc(k1,k2)+rlb*dradc(k1,k2) - dtdc(k1,k2)=a(k1)*dbdc(k2)+b(k1)*dadc(k2) - dargdc(k1,k2)=(dtdc(k1,k2)-arg*dndc(k1,k2))/poem - dhrdc(k1,k2)=-dargdc(k1,k2)/s1ma2 - end do - end do - - 10 continue - - return - end -********************************************************************** -********************************************************************** - - subroutine caltor(ja1,ja2,ja3,ja4,ht) - -********************************************************************** -#include "cbka.blk" -#include "cbkenergies.blk" -#include "cbktregime.blk" -#include "control.blk" -#include "cbkinit.blk" - DIMENSION A(3),DRDA(3),DADC(4),DRADC(3,4),DRBDC(3,4), - $DRCDC(3,4),DHDDC(3,4),DHEDC(3,4),DRVDC(3,4),DTDC(3,4), - $DNDC(3,4) - dimension j(4),dvdc1(3,3),dargdc1(3,3),dvdc2(3,3),dargdc2(3,3) -********************************************************************** -* * -* Calculate torsion angle (for internal coordinates output) * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In caltor' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - do k1=1,3 - do k2=1,4 - dhddc(k1,k2)=0.0 - dhedc(k1,k2)=0.0 - dradc(k1,k2)=0.0 - drbdc(k1,k2)=0.0 - drcdc(k1,k2)=0.0 - end do - end do - et=0.0 - eco=0.0 - dadc(1)=1.0 - dadc(2)=0.0 - dadc(3)=0.0 - dadc(4)=-1.0 - call dista2(ja1,ja2,rla,dx1,dy1,dz1) - call dista2(ja2,ja3,rlb,dx2,dy2,dz2) - call dista2(ja3,ja4,rlc,dx2,dy2,dz2) - call dista2(ja1,ja4,r4,dx2,dy2,dz2) - call calvalres(ja1,ja2,ja3,arg1,h1,dvdc1,dargdc1) - call calvalres(ja2,ja3,ja4,arg2,h2,dvdc2,dargdc2) -********************************************************************** -* * -* Determine torsion angle * -* * -********************************************************************** - d142=r4*r4 - coshd=cos(h1) - coshe=cos(h2) - sinhd=sin(h1) - sinhe=sin(h2) - poem=2.0*rla*rlc*sinhd*sinhe - poem2=poem*poem - tel=rla*rla+rlb*rlb+rlc*rlc-d142-2.0*(rla*rlb*coshd-rla*rlc* - $coshd*coshe+rlb*rlc*coshe) - arg=tel/poem - if (arg.gt.1.0) arg=1.0 - if (arg.lt.-1.0) arg=-1.0 - arg2=arg*arg - ht=acos(arg)*rdndgr - k1=ja1 - k2=ja2 - k3=ja3 - k4=ja4 - call dista2(k3,k2,dis,x3,y3,z3) - y32z32=y3*y3+z3*z3 - wort1=sqrt(y32z32)+1e-6 - wort2=sqrt(y32z32+x3*x3)+1e-6 - sinalf=y3/wort1 - cosalf=z3/wort1 - sinbet=x3/wort2 - cosbet=wort1/wort2 - call dista2(k1,k2,dis,x1,y1,z1) - x1=x1*cosbet-y1*sinalf*sinbet-z1*cosalf*sinbet - y1=y1*cosalf-z1*sinalf - wort3=sqrt(x1*x1+y1*y1)+1e-6 - singam=y1/wort3 - cosgam=x1/wort3 - call dista2(k4,k2,dis,x4,y4,z4) - x4=x4*cosbet-y4*sinalf*sinbet-z4*cosalf*sinbet - y4=y4*cosalf-z4*sinalf - y4=x4*singam-y4*cosgam - if (y4.gt.0.0) ht=-ht - if (ht.lt.-179.999999d0) ht=-179.999999d0 - if (ht.gt.179.999999d0) ht=179.999999d0 - - return - end -********************************************************************** diff --git a/lib/reax/reax_reac.F b/lib/reax/reax_reac.F deleted file mode 100644 index 73c625d7f1..0000000000 --- a/lib/reax/reax_reac.F +++ /dev/null @@ -1,312 +0,0 @@ -********************************************************************** -* * -* REAXFF Reactive force field program * -* * -* Developed and written by Adri van Duin, duin@wag.caltech.edu * -* * -* Copyright (c) 2001-2010 California Institute of Technology * -* * -* This is an open-source program. Feel free to modify its * -* contents. Please keep me informed of any useful modification * -* or addition that you made. Please do not distribute this * -* program to others; if people are interested in obtaining * -* a copy of this program let them contact me first. * -* * -********************************************************************** -********************************************************************** -* * -* REAXFF Reactive force field program * -* * -* Developed and written by Adri van Duin, duin@wag.caltech.edu * -* * -* Copyright (c) 2001-2010 California Institute of Technology * -* * -* This is an open-source program. Feel free to modify its * -* contents. Please keep me informed of any useful modification * -* or addition that you made. Please do not distribute this * -* program to others; if people are interested in obtaining * -* a copy of this program let them contact me first. * -* * -********************************************************************** -********************************************************************** - - subroutine encalc - -********************************************************************** -#include "cbka.blk" -#include "cbkc.blk" -#include "cbkcha.blk" -#include "cbkconst.blk" -#include "cbkd.blk" -#include "cbkdcell.blk" -#include "cbkenergies.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "small.blk" -********************************************************************** -* * -* Calculate energy and first derivatives * -* * -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In encalc' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if - estrc=0.0 - do i1=1,na - do i2=1,3 - d(i2,i1)=0.0 - estrain(i1)=0.0 - end do - end do - eb=zero - ea=zero - elp=zero - emol=zero - ev=zero - ehb=zero - ecoa=zero - epen=zero - et=zero - eco=zero - eres=zero - eradbo=zero - efi=zero - - if(Lvirial.eq.1) then - do k1 = 1,6 - virial(k1) = zero - end do - endif - - if (Latomvirial.eq.1) then - do i1=1,na - do i2=1,6 - atomvirial(i2,i1)=0.0 - end do - end do - endif - - call boncor - call lonpar - call covbon - call ovcor - - call srtang !Determine valency angles - call srttor !Determine torsion angles -* call srtoop !Determine out of plane angles - call srthb !Determine hydrogen bonds - - call calval - call valang - -* call oopang - - call torang - call hbond - !print *, 'called hbond' - !print *, nchaud - - call nonbon - call efield - - call restraint - -c -c Use this to print out fort.73-style energies -c It only works correctly in serial mode -c -c write (6,'(i8,1x,14(f21.10,1x))')mdstep+nprevrun,eb,ea,elp, -c $emol,ev+epen,ecoa,ehb,et,eco,ew,ep,ech,efi - - estrc=eb+ea+elp+ev+ecoa+emol+epen+et+ehb+eco+ew+ep+ncha2*ech+efi - if (estrc.gt.zero) return - if (estrc.le.zero) then - goto 10 - else - write (*,*)mdstep - write (92,*)eb,ea,elp,ev,ecoa,emol,epen,eoop,et,eco,ew, - $ep,ech,eres,eradbo - stop 'Energy not a number' - end if - - 10 continue - return - end -********************************************************************** -********************************************************************** - - subroutine reaxinit - -********************************************************************** -#include "cbka.blk" -#include "cbkatomcoord.blk" -#include "cbkc.blk" -#include "cbkcha.blk" -#include "cbkconst.blk" -#include "cbkdcell.blk" -#include "cbkdistan.blk" -#include "cbkenergies.blk" -#include "cbkia.blk" -#include "cbkimove.blk" -#include "cbkinit.blk" -#include "cbktregime.blk" -#include "cellcoord.blk" -#include "control.blk" -#include "opt.blk" -#include "small.blk" -********************************************************************** -c$$$ if (ndebug.eq.1) then -c$$$C open (65,file='fort.65',status='unknown',access='append') -c$$$ write (65,*) 'In init' -c$$$ call timer(65) -c$$$ close (65) -c$$$ end if -********************************************************************** -* * -* Initialize variables * -* * -********************************************************************** - convmd=4.184*1.0d26 - pi=3.14159265 - avognr=6.0221367d23 - rdndgr=180.0/pi - dgrrdn=1.0/rdndgr - rgasc=8.314510 - caljou=4.184 - xjouca=1.0/caljou - ech=zero - zero=0.0 - one=1.0 - two=2.0 - three=3.0 - half=one/two - nzero=0 - none=1 - ntwo=2 - nthree=3 - invt=0 - ndata2=0 - iheatf=0 - nradcount=0 - itemp=1 - xinh=zero - ifieldx=0 - ifieldy=0 - ifieldz=0 - mdstep=0 - kx=0 - ky=0 - kz=0 - nit=0 - nbon=0 - angle(1)=90.0 - angle(2)=90.0 - angle(3)=90.0 - axiss(1)=zero - axiss(2)=zero - axiss(3)=zero - do i1=1,nat - id(i1,1)=0 - id(i1,2)=0 - id(i1,3)=0 - end do - icgeo=0 - sumhe=zero - ustime=zero - systime=zero - vpmax=zero - vpmin=zero - dseed=0 - iagain=0 - do i1=1,nat - do i2=1,mbond+3 - ia(i1,i2)=0 - iag(i1,i2)=0 - end do - end do - - ioldchg=0 - na=0 - nrestra=0 - nrestrav=0 - nrestrat=0 - nrestram=0 - tset=tsetor - tm11=axis(1) - tm21=zero - tm31=zero - tm22=axis(2) - tm32=zero - tm33=axis(3) - qruid='NORMAL RUN' -c$$$ do i1=1,nat -c$$$ imove(i1)=1 -c$$$ end do - -********************************************************************** -* * -* Write file headers * -* * -********************************************************************** -Cc open (71,file='fort.71',status='unknown',access='append') -c write (71,10) -c close (71) -Cc open (73,file='fort.73',status='unknown',access='append') -c write (73,20) -c close (73) -c if (ntrc.gt.0) then -Cc open (75,file='fort.75',status='unknown',access='append') -c write (75,30) -c close (75) -c end if -c if (nmethod.eq.4) then -Cc open (59,file='fort.59',status='unknown',access='append') -c write (59,40) -c close (59) -c end if - - return -********************************************************************** -* * -* Format part * -* * -********************************************************************** - 10 format (' Iter. Nmol Epot Ekin Etot ', - $' T(K) Eaver(block) Eaver(total) Taver Tmax ', - $' Pres(MPa) sdev(Epot) sdev(Eaver) Tset Timestep', - $' RMSG Totaltime') - 20 format (' Iter. Ebond Eatom Elp Emol', - $' Eval Ecoa Ehbo Etors Econj', - $' Evdw Ecoul Echarge Efield') - 30 format (' Iter. Tsys Tzone1 Tset1 Tzone2 Tset2') - 40 format (' Iter. a b c px', - $'(MPa) py(MPa) pz(MPa) pset(MPa) Volume ') - end -********************************************************************** -************************************************************************ - -c subroutine timer(nunit) - -************************************************************************ -c#include "cbka.blk" -c#include "cbkinit.blk" -c real timear -c real tarray(2) -c#ifdef _IBM -c call dtime_(tarray,timear) -c#else -c call dtime(tarray,timear) -c#endif - -c ustime=ustime+tarray(1) -c systime=systime+tarray(2) -c write (nunit,100)ustime,systime,ustime+systime -c return -c 100 format ('User time:',f20.4,' System time:',f20.4, -c $' Total time:',f20.4) -c end -************************************************************************ -************************************************************************ diff --git a/lib/reax/small.blk b/lib/reax/small.blk deleted file mode 100644 index 9ec66b6e17..0000000000 --- a/lib/reax/small.blk +++ /dev/null @@ -1,5 +0,0 @@ - common - $/rsmall/ tset,dseed,tempmd,ts2,ts22,nmolo,nmolo5,nbon,na,namov, - $ na_local - - diff --git a/lib/reax/valang.blk b/lib/reax/valang.blk deleted file mode 100644 index c4b0027b8a..0000000000 --- a/lib/reax/valang.blk +++ /dev/null @@ -1,9 +0,0 @@ - - - - common - $/cbkvalang/ vval1(nsort),vval2(nvatym), - $ vval4(nsort),vkac(nvatym),vkap(nvatym), - $ vka3(nvatym),vka8(nvatym),th0(nvatym) - - diff --git a/lib/scafacos/.gitignore b/lib/scafacos/.gitignore index 66523c0cb3..2752e713ed 100644 --- a/lib/scafacos/.gitignore +++ b/lib/scafacos/.gitignore @@ -1,3 +1,4 @@ /scafacos* /includelink /liblink +/build diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py index d23e8a3686..8044215d47 100644 --- a/lib/scafacos/Install.py +++ b/lib/scafacos/Install.py @@ -1,165 +1,122 @@ #!/usr/bin/env python -# Install.py tool to download, unpack, build, and link to the Scafacos library -# used to automate the steps described in the README file in this dir +""" +Install.py tool to download, unpack, build, and link to the ScaFaCoS library +used to automate the steps described in the README file in this dir +""" from __future__ import print_function -import sys,os,re,subprocess +import sys, os, subprocess, shutil, tarfile +from argparse import ArgumentParser -# help message +sys.path.append('..') +from install_helpers import fullpath, geturl, get_cpus, checkmd5sum -help = """ +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") + +# settings + +version = "1.0.1" +url = "https://github.com/scafacos/scafacos/releases/download/v%s/scafacos-%s.tar.gz" % (version, version) + +# known checksums for different ScaFaCoS versions. used to validate the download. +checksums = { \ + '1.0.1' : 'bd46d74e3296bd8a444d731bb10c1738' \ + } + +# extra help message + +HELP = """ Syntax from src dir: make lib-scafacos args="-b" or: make lib-scafacos args="-p /usr/local/scafacos" Syntax from lib dir: python Install.py -b or: python Install.py -p /usr/local/scafacos -specify zero or more options, order does not matter - - -b = download and build the Scafacos library - -p = specify folder of existing Scafacos installation - - always creates includelink, liblink to Scafacos dirs - Example: make lib-scafacos args="-b" # download/build in lib/scafacos/scafacos -make lib-scafacos args="-p $HOME/scafacos" # use existing Scafacos installation in $HOME +make lib-scafacos args="-p $HOME/scafacos" # use existing ScaFaCoS installation in $HOME """ -# settings +# parse and process arguments -version = "scafacos-1.0.1" -url = "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz" -#url = "https://gigamove.rz.rwth-aachen.de/d/id/CTzyApN76MXMJ6/dd/100" % version +pgroup = parser.add_mutually_exclusive_group() +pgroup.add_argument("-b", "--build", action="store_true", + help="download and build the ScaFaCoS library") +pgroup.add_argument("-p", "--path", + help="specify folder of existing ScaFaCoS installation") +parser.add_argument("-v", "--version", default=version, + help="set version of ScaFaCoS to download and build (default: %s)" % version) -# print error message or help +args = parser.parse_args() -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() +# print help message and exit, if neither build nor path options are given +if not args.build and not args.path: + parser.print_help() + sys.exit(HELP) -# expand to full path name -# process leading '~' or relative path +buildflag = args.build +pathflag = args.path is not None +version = args.version -def fullpath(path): - return os.path.abspath(os.path.expanduser(path)) +homepath = fullpath(".") +scafacospath = os.path.join(homepath, "scafacos-%s" % version) -def which(program): - def is_exe(fpath): - return os.path.isfile(fpath) and os.access(fpath, os.X_OK) +if pathflag: + scafacospath = args.path + if not os.path.isdir(os.path.join(scafacospath, "include")): + sys.exit("ScaFaCoS include path for %s does not exist" % scafacospath) + if (not os.path.isdir(os.path.join(scafacospath, "lib64"))) \ + and (not os.path.isdir(os.path.join(scafacospath, "lib"))): + sys.exit("ScaFaCoS lib path for %s does not exist" % scafacospath) + scafacospath = fullpath(scafacospath) - fpath, fname = os.path.split(program) - if fpath: - if is_exe(program): - return program +# download and unpack ScaFaCoS tarball + +if buildflag: + print("Downloading ScaFaCoS ...") + geturl(url, "%s/scafacos-%s.tar.gz" % (homepath, version)) + + # verify downloaded archive integrity via md5 checksum, if known. + if version in checksums: + if not checkmd5sum(checksums[version], '%s/scafacos-%s.tar.gz' % (homepath, version)): + sys.exit("Checksum for ScaFaCoS library does not match") + + print("Unpacking ScaFaCoS tarball ...") + if os.path.exists(scafacospath): + shutil.rmtree(scafacospath) + tarname = os.path.join(homepath, "%s.tar.gz" % scafacospath) + if tarfile.is_tarfile(tarname): + tgz = tarfile.open(tarname) + tgz.extractall(path=homepath) + os.remove(tarname) else: - for path in os.environ["PATH"].split(os.pathsep): - path = path.strip('"') - exe_file = os.path.join(path, program) - if is_exe(exe_file): - return exe_file + sys.exit("File %s is not a supported archive" % tarname) - return None + # build ScaFaCoS + print("Building ScaFaCoS ...") + n_cpu = get_cpus() + cmd = 'cd "%s"; ./configure --prefix="%s" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77=; make -j%d; make install' % (scafacospath, os.path.join(homepath, 'build'), n_cpu) + try: + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + print(txt.decode('UTF-8')) + except subprocess.CalledProcessError as e: + sys.exit("Make failed with:\n %s" % e.output.decode('UTF-8')) -def geturl(url,fname): - success = False - - if which('curl') != None: - cmd = 'curl -L -o "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling curl failed with: %s" % e.output.decode('UTF-8')) - - if not success and which('wget') != None: - cmd = 'wget -O "%s" %s' % (fname,url) - print("Wget command: %s" % cmd) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling wget failed with: %s" % e.output.decode('UTF-8')) - - if not success: - error("Failed to download source code with 'curl' or 'wget'") - return - -# parse args - -args = sys.argv[1:] -nargs = len(args) - -homepath = "." - -buildflag = True -pathflag = False -linkflag = True - -iarg = 0 -while iarg < nargs: - if args[iarg] == "-v": - if iarg+2 > nargs: error() - version = args[iarg+1] - iarg += 2 - elif args[iarg] == "-p": - if iarg+2 > nargs: error() - scafacospath = fullpath(args[iarg+1]) - pathflag = True - iarg += 2 - elif args[iarg] == "-b": - buildflag = True - iarg += 1 - else: error() - -homepath = fullpath(homepath) -homedir = "%s/%s" % (homepath,version) - -if (pathflag): - if not os.path.isdir(scafacospath): error("Scafacos path does not exist") - homedir =scafacospath - -if (buildflag and pathflag): - error("Cannot use -b and -p flag at the same time") - -# download and unpack Scafacos tarball +# create 2 links in lib/scafacos to ScaFaCoS include/lib dirs +print("Creating links to ScaFaCoS include and lib files") +if os.path.isfile("includelink") or os.path.islink("includelink"): + os.remove("includelink") +if os.path.isfile("liblink") or os.path.islink("liblink"): + os.remove("liblink") if buildflag: - print("Downloading Scafacos ...") - geturl(url,"%s/%s.tar.gz" % (homepath,version)) - - print("Unpacking Scafacos tarball ...") - if os.path.exists("%s/%s" % (homepath,version)): - cmd = 'rm -rf "%s/%s"' % (homepath,version) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath,version) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - os.remove("%s/%s.tar.gz" % (homepath,version)) - if os.path.basename(homedir) != version: - if os.path.exists(homedir): - cmd = 'rm -rf "%s"' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - os.rename("%s/%s" % (homepath,version),homedir) - -# build Scafacos - -if buildflag: - print("Building Scafacos ...") - cmd = 'cd "%s"; ./configure --prefix="`pwd`/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77= > log.txt; make -j; make install' % homedir - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - print(txt.decode('UTF-8')) - -# create 2 links in lib/scafacos to Scafacos include/lib dirs - -if linkflag: - print("Creating links to Scafacos include and lib files") - if os.path.isfile("includelink") or os.path.islink("includelink"): - os.remove("includelink") - if os.path.isfile("liblink") or os.path.islink("liblink"): - os.remove("liblink") - cmd = 'ln -s "%s/build/include" includelink' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'ln -s "%s/build/lib" liblink' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) + os.symlink(os.path.join(homepath, 'build', 'include'), 'includelink') + os.symlink(os.path.join(homepath, 'build', 'lib'), 'liblink') +else: + os.symlink(os.path.join(scafacospath, 'include'), 'includelink') + if os.path.isdir(os.path.join(scafacospath, "lib64")): + os.symlink(os.path.join(scafacospath, 'lib64'), 'liblink') + else: + os.symlink(os.path.join(scafacospath, 'lib'), 'liblink') diff --git a/lib/smd/Install.py b/lib/smd/Install.py index 9247cb449b..1829b9c236 100644 --- a/lib/smd/Install.py +++ b/lib/smd/Install.py @@ -1,14 +1,36 @@ #!/usr/bin/env python -# Install.py tool to download, unpack, and point to the Eigen library -# used to automate the steps described in the README file in this dir +""" +Install.py tool to download, unpack, and point to the Eigen library +used to automate the steps described in the README file in this dir +""" from __future__ import print_function -import sys,os,re,glob,subprocess +import sys, os, glob, shutil, tarfile +from argparse import ArgumentParser + +sys.path.append('..') +from install_helpers import fullpath, geturl, checkmd5sum + +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") + +# settings + +version = '3.3.7' +tarball = "eigen.tar.gz" + +# known checksums for different Eigen versions. used to validate the download. +checksums = { \ + '3.3.4' : '1a47e78efe365a97de0c022d127607c3', \ + '3.3.5' : 'ee48cafede2f51fe33984ff5c9f48026', \ + '3.3.6' : 'd1be14064b50310b0eb2b49e402c64d7', \ + '3.3.7' : 'f2a417d083fe8ca4b8ed2bc613d20f07' \ +} # help message -help = """ +HELP = """ Syntax from src dir: make lib-smd args="-b" or: make lib-smd args="-p /usr/include/eigen3" @@ -16,143 +38,77 @@ Syntax from lib dir: python Install.py -b or: python Install.py -p /usr/include/eigen3" or: python Install.py -v 3.3.4 -b -specify one or more options, order does not matter - - -b = download and unpack/configure the Eigen library - -p = specify folder holding an existing installation of Eigen - -v = set version of Eigen library to download and set up (default = 3.3.4) - - Example: make lib-smd args="-b" # download/build in default lib/smd/eigen-eigen-* make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3 """ -# settings +pgroup = parser.add_mutually_exclusive_group() +pgroup.add_argument("-b", "--build", action="store_true", + help="download and build the Eigen3 library") +pgroup.add_argument("-p", "--path", + help="specify folder of existing Eigen installation") +parser.add_argument("-v", "--version", default=version, + help="set version of Eigen to download and build (default: %s)" % version) -version = '3.3.4' -tarball = "eigen.tar.gz" +args = parser.parse_args() -# print error message or help +# print help message and exit, if neither build nor path options are given +if not args.build and not args.path: + parser.print_help() + sys.exit(HELP) -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() +homepath = fullpath(".") +eigenpath = os.path.join(homepath, "eigen3") -# expand to full path name -# process leading '~' or relative path +buildflag = args.build +pathflag = args.path is not None +version = args.version -def fullpath(path): - return os.path.abspath(os.path.expanduser(path)) - -def which(program): - def is_exe(fpath): - return os.path.isfile(fpath) and os.access(fpath, os.X_OK) - - fpath, fname = os.path.split(program) - if fpath: - if is_exe(program): - return program - else: - for path in os.environ["PATH"].split(os.pathsep): - path = path.strip('"') - exe_file = os.path.join(path, program) - if is_exe(exe_file): - return exe_file - - return None - -def geturl(url,fname): - success = False - - if which('curl') != None: - cmd = 'curl -L -o "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling curl failed with: %s" % e.output.decode('UTF-8')) - - if not success and which('wget') != None: - cmd = 'wget -O "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling wget failed with: %s" % e.output.decode('UTF-8')) - - if not success: - error("Failed to download source code with 'curl' or 'wget'") - return - -# parse args - -args = sys.argv[1:] -nargs = len(args) -if nargs == 0: error() - -homepath = "." -homedir = "eigen3" - -buildflag = False -pathflag = False -linkflag = True - -iarg = 0 -while iarg < nargs: - if args[iarg] == "-v": - if iarg+2 > nargs: error() - version = args[iarg+1] - iarg += 2 - elif args[iarg] == "-p": - if iarg+2 > nargs: error() - eigenpath = fullpath(args[iarg+1]) - pathflag = True - iarg += 2 - elif args[iarg] == "-b": - buildflag = True - iarg += 1 - else: error() - -homepath = fullpath(homepath) - -if (pathflag): - if not os.path.isdir(eigenpath): error("Eigen path does not exist") - -if (buildflag and pathflag): - error("Cannot use -b and -p flag at the same time") - -if (not buildflag and not pathflag): - error("Have to use either -b or -p flag") +if pathflag: + eigenpath = args.path + if not os.path.isdir(eigenpath): + sys.exit("Eigen path %s does not exist" % eigenpath) + eigenpath = fullpath(eigenpath) # download and unpack Eigen tarball # use glob to find name of dir it unpacks to if buildflag: print("Downloading Eigen ...") + eigentar = os.path.join(homepath, tarball) url = "http://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version - geturl(url,"%s/%s" % (homepath,tarball)) + geturl(url, eigentar) - print("Unpacking Eigen tarball ...") - edir = glob.glob("%s/eigen-eigen-*" % homepath) + # verify downloaded archive integrity via md5 checksum, if known. + if version in checksums: + print("checking version %s\n" % version) + if not checkmd5sum(checksums[version], eigentar): + sys.exit("Checksum for Eigen library does not match") + + + print("Cleaning up old folders ...") + edir = glob.glob(os.path.join(homepath, "eigen-eigen-*")) + edir.append(eigenpath) for one in edir: if os.path.isdir(one): - subprocess.check_output('rm -rf "%s"' % one,stderr=subprocess.STDOUT,shell=True) - cmd = 'cd "%s"; tar -xzvf %s' % (homepath,tarball) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - edir = glob.glob("%s/eigen-eigen-*" % homepath) - os.rename(edir[0],"%s/%s" % (homepath,homedir)) - os.remove(tarball) + shutil.rmtree(one) + + print("Unpacking Eigen tarball ...") + if tarfile.is_tarfile(eigentar): + tgz = tarfile.open(eigentar) + tgz.extractall(path=homepath) + os.remove(eigentar) + else: + sys.exit("File %s is not a supported archive" % eigentar) + edir = glob.glob(os.path.join(homepath, "eigen-eigen-*")) + os.rename(edir[0], eigenpath) # create link in lib/smd to Eigen src dir -if linkflag: - print("Creating link to Eigen files") - if os.path.isfile("includelink") or os.path.islink("includelink"): - os.remove("includelink") - if pathflag: linkdir = eigenpath - else: linkdir = "%s/%s" % (homepath,homedir) - cmd = 'ln -s "%s" includelink' % linkdir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) +print("Creating link to Eigen include folder") +if os.path.isfile("includelink") or os.path.islink("includelink"): + os.remove("includelink") +linkdir = eigenpath +os.symlink(linkdir, 'includelink') diff --git a/lib/voronoi/Install.py b/lib/voronoi/Install.py index f40eb53bc6..6a95637720 100644 --- a/lib/voronoi/Install.py +++ b/lib/voronoi/Install.py @@ -1,169 +1,121 @@ #!/usr/bin/env python -# Install.py tool to download, unpack, build, and link to the Voro++ library -# used to automate the steps described in the README file in this dir +""" +Install.py tool to download, unpack, build, and link to the Voro++ library +used to automate the steps described in the README file in this dir +""" from __future__ import print_function -import sys,os,re,subprocess +import sys, os, subprocess, shutil, tarfile +from argparse import ArgumentParser -# help message +sys.path.append('..') +from install_helpers import fullpath, geturl, checkmd5sum -help = """ +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") + +# settings + +version = "voro++-0.4.6" +url = "https://download.lammps.org/thirdparty/%s.tar.gz" % version + +# known checksums for different Voro++ versions. used to validate the download. +checksums = { \ + 'voro++-0.4.6' : '2338b824c3b7b25590e18e8df5d68af9' \ + } + +# extra help message + +HELP = """ Syntax from src dir: make lib-voronoi args="-b" or: make lib-voronoi args="-p /usr/local/voro++-0.4.6" or: make lib-voronoi args="-b -v voro++-0.4.6" + Syntax from lib dir: python Install.py -b -v voro++-0.4.6 or: python Install.py -b or: python Install.py -p /usr/local/voro++-0.4.6 -specify one or more options, order does not matter - - -b = download and build the Voro++ library - -p = specify folder of existing Voro++ installation - -v = set version of Voro++ to download and build (default voro++-0.4.6) - Example: make lib-voronoi args="-b" # download/build in lib/voronoi/voro++-0.4.6 make lib-voronoi args="-p $HOME/voro++-0.4.6" # use existing Voro++ installation in $HOME/voro++-0.4.6 """ -# settings +# parse and process arguments -version = "voro++-0.4.6" -url = "http://math.lbl.gov/voro++/download/dir/%s.tar.gz" % version +pgroup = parser.add_mutually_exclusive_group() +pgroup.add_argument("-b", "--build", action="store_true", + help="download and build the Voro++ library") +pgroup.add_argument("-p", "--path", + help="specify folder of existing Voro++ installation") +parser.add_argument("-v", "--version", default=version, + help="set version of Voro++ to download and build (default: %s)" % version) -# print error message or help +args = parser.parse_args() -def error(str=None): - if not str: print(help) - else: print("ERROR",str) - sys.exit() +# print help message and exit, if neither build nor path options are given +if not args.build and not args.path: + parser.print_help() + sys.exit(HELP) -# expand to full path name -# process leading '~' or relative path +buildflag = args.build +pathflag = args.path is not None +voropath = args.path -def fullpath(path): - return os.path.abspath(os.path.expanduser(path)) +homepath = fullpath(".") +homedir = os.path.join(homepath, version) -def which(program): - def is_exe(fpath): - return os.path.isfile(fpath) and os.access(fpath, os.X_OK) - - fpath, fname = os.path.split(program) - if fpath: - if is_exe(program): - return program - else: - for path in os.environ["PATH"].split(os.pathsep): - path = path.strip('"') - exe_file = os.path.join(path, program) - if is_exe(exe_file): - return exe_file - - return None - -def geturl(url,fname): - success = False - - if which('curl') != None: - cmd = 'curl -L -o "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling curl failed with: %s" % e.output.decode('UTF-8')) - - if not success and which('wget') != None: - cmd = 'wget -O "%s" %s' % (fname,url) - try: - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - success = True - except subprocess.CalledProcessError as e: - print("Calling wget failed with: %s" % e.output.decode('UTF-8')) - - if not success: - error("Failed to download source code with 'curl' or 'wget'") - return - -# parse args - -args = sys.argv[1:] -nargs = len(args) -if nargs == 0: error() - -homepath = "." -homedir = version - -buildflag = False -pathflag = False -linkflag = True - -iarg = 0 -while iarg < nargs: - if args[iarg] == "-v": - if iarg+2 > nargs: error() - version = args[iarg+1] - iarg += 2 - elif args[iarg] == "-p": - if iarg+2 > nargs: error() - voropath = fullpath(args[iarg+1]) - pathflag = True - iarg += 2 - elif args[iarg] == "-b": - buildflag = True - iarg += 1 - else: error() - -homepath = fullpath(homepath) -homedir = "%s/%s" % (homepath,version) - -if (pathflag): - if not os.path.isdir(voropath): error("Voro++ path does not exist") - homedir = voropath - -if (buildflag and pathflag): - error("Cannot use -b and -p flag at the same time") - -if (not buildflag and not pathflag): - error("Have to use either -b or -p flag") +if pathflag: + if not os.path.isdir(voropath): + sys.exit("Voro++ path %s does not exist" % voropath) + homedir = fullpath(voropath) # download and unpack Voro++ tarball if buildflag: print("Downloading Voro++ ...") - geturl(url,"%s/%s.tar.gz" % (homepath,version)) + vorotar = os.path.join(homepath, version) + '.tar.gz' + geturl(url, vorotar) + + # verify downloaded archive integrity via md5 checksum, if known. + if version in checksums: + if not checkmd5sum(checksums[version], vorotar): + sys.exit("Checksum for Voro++ library does not match") print("Unpacking Voro++ tarball ...") - if os.path.exists("%s/%s" % (homepath,version)): - cmd = 'rm -rf "%s/%s"' % (homepath,version) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'cd "%s"; tar -xzvf %s.tar.gz' % (homepath,version) - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - os.remove("%s/%s.tar.gz" % (homepath,version)) + srcpath = os.path.join(homepath, version) + if os.path.exists(srcpath): + shutil.rmtree(srcpath) + if tarfile.is_tarfile(vorotar): + tgz = tarfile.open(vorotar) + tgz.extractall(path=homepath) + os.remove(vorotar) + else: + sys.exit("File %s is not a supported archive" % vorotar) if os.path.basename(homedir) != version: if os.path.exists(homedir): - cmd = 'rm -rf "%s"' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - os.rename("%s/%s" % (homepath,version),homedir) + shutil.rmtree(homedir) + os.rename(srcpath, homedir) # build Voro++ if buildflag: print("Building Voro++ ...") cmd = 'cd "%s"; make CXX=g++ CFLAGS="-fPIC -O3"' % homedir - txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - print(txt.decode('UTF-8')) + try: + txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) + print(txt.decode('UTF-8')) + except subprocess.CalledProcessError as e: + print("Make failed with:\n %s" % e.output.decode('UTF-8')) + sys.exit(1) # create 2 links in lib/voronoi to Voro++ src dir -if linkflag: - print("Creating links to Voro++ include and lib files") - if os.path.isfile("includelink") or os.path.islink("includelink"): - os.remove("includelink") - if os.path.isfile("liblink") or os.path.islink("liblink"): - os.remove("liblink") - cmd = 'ln -s "%s/src" includelink' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) - cmd = 'ln -s "%s/src" liblink' % homedir - subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) +print("Creating links to Voro++ include and lib files") +if os.path.isfile("includelink") or os.path.islink("includelink"): + os.remove("includelink") +if os.path.isfile("liblink") or os.path.islink("liblink"): + os.remove("liblink") +os.symlink(os.path.join(homedir, 'src'), 'includelink') +os.symlink(os.path.join(homedir, 'src'), 'liblink') diff --git a/potentials/CC.Lebedeva b/potentials/CC.Lebedeva new file mode 100644 index 0000000000..930f7b4328 --- /dev/null +++ b/potentials/CC.Lebedeva @@ -0,0 +1,14 @@ +# Lebedeva Potential. Original values from Lebedeva. May be played with ;) +# +# Cite as: Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov, Yurii E. Lozovik, Boris V. Potapkin, +# Modeling of graphene-based NEMS +# Physica E 44 (6), 949 (2012) +# https://doi.org/10.1016/j.physe.2011.07.018 +# +# Parameters must be in this order as here, otherwise their values may be changed. +# The last one, S, is convenient for scaling the potential amplitude. S is a multiplication factor for A, B, C +# A B C z0 alpha D1 D2 lambda1 lambda2 S +# These are values according to Levedeva et al +#C C 10.510 11.6523.34 35.883 3.34 4.16 -0.86232 0.10049 0.48703 0.46445 1.0 +# These are values by Z. Koziol et al.: https://arxiv.org/abs/1803.05162 +C C 14.558 21.204 1.8 3.198 4.16 -0.862 0.10049 0.6 0.4 1.0 diff --git a/potentials/Mo_Chen_PRM2017.snap b/potentials/Mo_Chen_PRM2017.snap index 579315b3dd..05d642358e 100644 --- a/potentials/Mo_Chen_PRM2017.snap +++ b/potentials/Mo_Chen_PRM2017.snap @@ -1,6 +1,7 @@ + # DATE: 2017-09-18 CONTRIBUTOR: Chi Chen CITATION: C. Chen, Z. Deng, R. Tran, H. Tang, I.-H. Chu, S. P. Ong, "Accurate force field for molybdenum by machine learning large materials data" Physical Review Materials 1, 04 3603 (2017) # Generated by Materials Virtual Lab # Definition of SNAP potential. pair_style snap -pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo Mo_Chen_PRM2017.snapparam Mo +pair_coeff * * Mo_Chen_PRM2017.snapcoeff Mo_Chen_PRM2017.snapparam Mo diff --git a/potentials/Ta06A.snap b/potentials/Ta06A.snap index 43ce31fdcc..d9feae0b46 100644 --- a/potentials/Ta06A.snap +++ b/potentials/Ta06A.snap @@ -2,7 +2,7 @@ # Definition of SNAP potential Ta_Cand06A # Assumes 1 LAMMPS atom type - + variable zblcutinner equal 4 variable zblcutouter equal 4.8 variable zblz equal 73 @@ -13,5 +13,5 @@ pair_style hybrid/overlay & zbl ${zblcutinner} ${zblcutouter} & snap pair_coeff 1 1 zbl ${zblz} ${zblz} -pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta +pair_coeff * * snap Ta06A.snapcoeff Ta06A.snapparam Ta diff --git a/potentials/Ta06A.snapparam b/potentials/Ta06A.snapparam index 0627253341..283629d658 100644 --- a/potentials/Ta06A.snapparam +++ b/potentials/Ta06A.snapparam @@ -8,7 +8,8 @@ twojmax 6 # optional -gamma 1 rfac0 0.99363 rmin0 0 diagonalstyle 3 +bzeroflag 0 +quadraticflag 0 diff --git a/potentials/W_2940_2017_2.snap b/potentials/W_2940_2017_2.snap index 51eee41a0a..93c2bf866a 100644 --- a/potentials/W_2940_2017_2.snap +++ b/potentials/W_2940_2017_2.snap @@ -5,12 +5,12 @@ variable zblcutinner equal 4 variable zblcutouter equal 4.8 variable zblz equal 74 -# Specify hybrid with SNAP, ZBL, and long-range Coulomb +# Specify hybrid with SNAP and ZBL pair_style hybrid/overlay & zbl ${zblcutinner} ${zblcutouter} & snap pair_coeff 1 1 zbl ${zblz} ${zblz} -pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W +pair_coeff * * snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W #Nomenclature on the snap files are Element_DakotaID_Year_Month diff --git a/potentials/W_2940_2017_2.snapparam b/potentials/W_2940_2017_2.snapparam index e0b20005e6..27ab61a266 100644 --- a/potentials/W_2940_2017_2.snapparam +++ b/potentials/W_2940_2017_2.snapparam @@ -6,7 +6,8 @@ twojmax 8 # optional -gamma 1 rfac0 0.99363 rmin0 0 diagonalstyle 3 +bzeroflag 0 +quadraticflag 0 diff --git a/potentials/W_2940_2017_2_He_JW2013.snap b/potentials/W_2940_2017_2_He_JW2013.snap index ff0827c138..7eb4f65401 100644 --- a/potentials/W_2940_2017_2_He_JW2013.snap +++ b/potentials/W_2940_2017_2_He_JW2013.snap @@ -5,11 +5,11 @@ variable zblcutinner equal 4 variable zblcutouter equal 4.8 variable zblz equal 74 -# Specify hybrid with SNAP, ZBL, and long-range Coulomb +# Specify hybrid with SNAP and ZBL pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000 -pair_coeff 1 1 zbl ${zblz} ${zblz} -pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff * * snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W NULL pair_coeff 2 2 table 1 He_He_JW2013.table HeHe pair_coeff 1 2 table 2 W_He_JW2013.table WHe #Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here diff --git a/python/lammps.py b/python/lammps.py index 598e4c506f..9b3790f2db 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -85,14 +85,19 @@ class lammps(object): # fall back to loading with a relative path, # typically requires LD_LIBRARY_PATH to be set appropriately + if any([f.startswith('liblammps') and f.endswith('.dylib') for f in os.listdir(modpath)]): + lib_ext = ".dylib" + else: + lib_ext = ".so" + if not self.lib: try: - if not name: self.lib = CDLL(join(modpath,"liblammps.so"),RTLD_GLOBAL) - else: self.lib = CDLL(join(modpath,"liblammps_%s.so" % name), + if not name: self.lib = CDLL(join(modpath,"liblammps" + lib_ext),RTLD_GLOBAL) + else: self.lib = CDLL(join(modpath,"liblammps_%s" % name + lib_ext), RTLD_GLOBAL) except: - if not name: self.lib = CDLL("liblammps.so",RTLD_GLOBAL) - else: self.lib = CDLL("liblammps_%s.so" % name,RTLD_GLOBAL) + if not name: self.lib = CDLL("liblammps" + lib_ext,RTLD_GLOBAL) + else: self.lib = CDLL("liblammps_%s" % name + lib_ext,RTLD_GLOBAL) # define ctypes API for each library method # NOTE: should add one of these for each lib function @@ -265,7 +270,7 @@ class lammps(object): def extract_setting(self, name): if name: name = name.encode() - self.lib.lammps_extract_atom.restype = c_int + self.lib.lammps_extract_setting.restype = c_int return int(self.lib.lammps_extract_setting(self.lmp,name)) # extract global info @@ -986,7 +991,7 @@ class PyLammps(object): elif line.startswith("Dihedrals"): parts = self._split_values(line) system['ndihedrals'] = int(self._get_pair(parts[0])[1]) - system['nangletypes'] = int(self._get_pair(parts[1])[1]) + system['ndihedraltypes'] = int(self._get_pair(parts[1])[1]) system['dihedral_style'] = self._get_pair(parts[2])[1] elif line.startswith("Impropers"): parts = self._split_values(line) diff --git a/src/.gitignore b/src/.gitignore index 13aeee4d6e..d405cb209e 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -6,6 +6,7 @@ /style_*.h /lmpinstalledpkgs.h +/lmpgitversion.h /*_gpu.h /*_gpu.cpp @@ -583,8 +584,6 @@ /fix_qeq_reax.h /fix_qmmm.cpp /fix_qmmm.h -/fix_reax_bonds.cpp -/fix_reax_bonds.h /fix_reaxc.cpp /fix_reaxc.h /fix_reaxc_bonds.cpp @@ -930,9 +929,6 @@ /pair_peri_ves.h /pair_quip.cpp /pair_quip.h -/pair_reax.cpp -/pair_reax.h -/pair_reax_fortran.h /pair_reaxc.cpp /pair_reaxc.h /pair_rebo.cpp diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp index 0c9bd3e741..221937461b 100644 --- a/src/BODY/fix_wall_body_polygon.cpp +++ b/src/BODY/fix_wall_body_polygon.cpp @@ -206,7 +206,7 @@ void FixWallBodyPolygon::setup(int vflag) void FixWallBodyPolygon::post_force(int /*vflag*/) { - double vwall[3],dx,dy,dz,del1,del2,delxy,delr,rsq,eradi,rradi,wall_pos; + double vwall[3],dx,dy,dz,del1,del2,delxy,delr,rsq,eradi,wall_pos; int i,ni,npi,ifirst,nei,iefirst,side; double facc[3]; @@ -316,7 +316,6 @@ void FixWallBodyPolygon::post_force(int /*vflag*/) nei = ednum[i]; iefirst = edfirst[i]; eradi = enclosing_radius[i]; - rradi = rounded_radius[i]; // reset vertex and edge forces @@ -332,14 +331,14 @@ void FixWallBodyPolygon::post_force(int /*vflag*/) edge[iefirst+ni][4] = 0; } - int interact, num_contacts, done; + int num_contacts, done; double delta_a, delta_ua, j_a; Contact contact_list[MAX_CONTACTS]; num_contacts = 0; facc[0] = facc[1] = facc[2] = 0; - interact = vertex_against_wall(i, wall_pos, x, f, torque, side, - contact_list, num_contacts, facc); + vertex_against_wall(i, wall_pos, x, f, torque, side, + contact_list, num_contacts, facc); if (num_contacts >= 2) { @@ -475,12 +474,11 @@ int FixWallBodyPolygon::vertex_against_wall(int i, double wall_pos, Contact* contact_list, int &num_contacts, double* /*facc*/) { int ni, npi, ifirst, interact; - double xpi[3], eradi, rradi; + double xpi[3], rradi; double fx, fy, fz; npi = dnum[i]; ifirst = dfirst[i]; - eradi = enclosing_radius[i]; rradi = rounded_radius[i]; interact = 0; diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp index 295608a444..24a9e51dad 100644 --- a/src/BODY/fix_wall_body_polyhedron.cpp +++ b/src/BODY/fix_wall_body_polyhedron.cpp @@ -213,8 +213,8 @@ void FixWallBodyPolyhedron::setup(int vflag) void FixWallBodyPolyhedron::post_force(int /*vflag*/) { - double vwall[3],dx,dy,dz,del1,del2,rsq,eradi,rradi,wall_pos; - int i,ni,npi,ifirst,nei,iefirst,nfi,iffirst,side; + double vwall[3],dx,dy,dz,del1,del2,rsq,wall_pos; + int i,ni,npi,ifirst,nei,iefirst,side; double facc[3]; // set position of wall to initial settings and velocity to 0.0 @@ -330,10 +330,6 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/) ifirst = dfirst[i]; nei = ednum[i]; iefirst = edfirst[i]; - nfi = facnum[i]; - iffirst = facfirst[i]; - eradi = enclosing_radius[i]; - rradi = rounded_radius[i]; if (npi == 1) { sphere_against_wall(i, wall_pos, side, vwall, x, v, f, angmom, torque); @@ -356,13 +352,13 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/) edge[iefirst+ni][5] = 0; } - int interact, num_contacts; + int num_contacts; Contact contact_list[MAX_CONTACTS]; num_contacts = 0; facc[0] = facc[1] = facc[2] = 0; - interact = edge_against_wall(i, wall_pos, side, vwall, x, f, torque, - contact_list, num_contacts, facc); + edge_against_wall(i, wall_pos, side, vwall, x, f, torque, + contact_list, num_contacts, facc); } // group bit } @@ -544,7 +540,7 @@ int FixWallBodyPolyhedron::edge_against_wall(int i, double wall_pos, int side, double* vwall, double** x, double** /*f*/, double** /*torque*/, Contact* /*contact_list*/, int &/*num_contacts*/, double* /*facc*/) { - int ni, nei, mode, contact; + int ni, nei, contact; double rradi; nei = ednum[i]; @@ -555,8 +551,7 @@ int FixWallBodyPolyhedron::edge_against_wall(int i, double wall_pos, // loop through body i's edges for (ni = 0; ni < nei; ni++) - mode = compute_distance_to_wall(i, ni, x[i], rradi, wall_pos, side, vwall, - contact); + compute_distance_to_wall(i, ni, x[i], rradi, wall_pos, side, vwall, contact); return contact; } diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 6451921dc5..e6546b1acc 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -14,6 +14,7 @@ #include #include #include +#include #include "pair_lj_class2.h" #include "atom.h" #include "comm.h" @@ -394,3 +395,13 @@ double PairLJClass2::single(int /*i*/, int /*j*/, int itype, int jtype, double r offset[itype][jtype]; return factor_lj*philj; } + +/* ---------------------------------------------------------------------- */ + +void *PairLJClass2::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + if (strcmp(str,"sigma") == 0) return (void *) sigma; + return NULL; +} diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h index 4a89ce2a3f..02a1f44ff7 100644 --- a/src/CLASS2/pair_lj_class2.h +++ b/src/CLASS2/pair_lj_class2.h @@ -39,6 +39,7 @@ class PairLJClass2 : public Pair { void write_data(FILE *); void write_data_all(FILE *); double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); protected: double cut_global; diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index 5cd5ad0e32..49242ecb43 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -14,6 +14,7 @@ #include #include #include +#include #include "pair_lj_class2_coul_cut.h" #include "atom.h" #include "comm.h" @@ -216,7 +217,9 @@ void PairLJClass2CoulCut::settings(int narg, char **arg) void PairLJClass2CoulCut::coeff(int narg, char **arg) { - if (narg < 4 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg < 4 || narg > 6) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -466,3 +469,16 @@ double PairLJClass2CoulCut::single(int i, int j, int itype, int jtype, return eng; } + +/* ---------------------------------------------------------------------- */ + +void *PairLJClass2CoulCut::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; + dim = 2; + if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + if (strcmp(str,"sigma") == 0) return (void *) sigma; + return NULL; +} + diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index 9b9c654ec6..f33502e23a 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -40,6 +40,7 @@ class PairLJClass2CoulCut : public Pair { void write_data(FILE *); void write_data_all(FILE *); double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); protected: double cut_lj_global,cut_coul_global; diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index bf892bc894..bbea2ade6e 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -252,8 +252,9 @@ void PairLJClass2CoulLong::settings(int narg, char **arg) void PairLJClass2CoulLong::coeff(int narg, char **arg) { - if (narg < 4 || narg > 6) + if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -549,5 +550,8 @@ void *PairLJClass2CoulLong::extract(const char *str, int &dim) { dim = 0; if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; + dim = 2; + if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + if (strcmp(str,"sigma") == 0) return (void *) sigma; return NULL; } diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 268a741032..0d5b4334c9 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -30,6 +30,7 @@ #include "neighbor.h" #include "citeme.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -221,12 +222,11 @@ void FixGPU::init() // hybrid cannot be used with force/neigh option if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH) - if (force->pair_match("hybrid",1) != NULL || - force->pair_match("hybrid/overlay",1) != NULL) + if (force->pair_match("^hybrid",0) != NULL) error->all(FLERR,"Cannot use pair hybrid with GPU neighbor list builds"); + if (_particle_split < 0) - if (force->pair_match("hybrid",1) != NULL || - force->pair_match("hybrid/overlay",1) != NULL) + if (force->pair_match("^hybrid",0) != NULL) error->all(FLERR,"GPU split param must be positive " "for hybrid pair styles"); @@ -243,21 +243,16 @@ void FixGPU::init() // make sure fdotr virial is not accumulated multiple times - if (force->pair_match("hybrid",1) != NULL) { + if (force->pair_match("^hybrid",0) != NULL) { PairHybrid *hybrid = (PairHybrid *) force->pair; for (int i = 0; i < hybrid->nstyles; i++) - if (strstr(hybrid->keywords[i],"/gpu")==NULL) - force->pair->no_virial_fdotr_compute = 1; - } else if (force->pair_match("hybrid/overlay",1) != NULL) { - PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair; - for (int i = 0; i < hybrid->nstyles; i++) - if (strstr(hybrid->keywords[i],"/gpu")==NULL) + if (!utils::strmatch(hybrid->keywords[i],"/gpu$")) force->pair->no_virial_fdotr_compute = 1; } // rRESPA support - if (strstr(update->integrate_style,"respa")) + if (utils::strmatch(update->integrate_style,"^respa")) _nlevels_respa = ((Respa *) update->integrate)->nlevels; } @@ -288,7 +283,7 @@ void FixGPU::min_setup(int vflag) /* ---------------------------------------------------------------------- */ -void FixGPU::post_force(int vflag) +void FixGPU::post_force(int /* vflag */) { if (!force->pair) return; @@ -320,7 +315,7 @@ void FixGPU::min_post_force(int vflag) /* ---------------------------------------------------------------------- */ -void FixGPU::post_force_respa(int vflag, int ilevel, int iloop) +void FixGPU::post_force_respa(int vflag, int /* ilevel */, int /* iloop */) { post_force(vflag); } diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index f929dd437f..e65c53d194 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -171,8 +171,9 @@ double PairBeckGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairBeckGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairBeckGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,r5,force_beck,factor_lj; diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index 13cf5f643a..587c7b5215 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -212,8 +212,8 @@ double PairBornCoulLongCSGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairBornCoulLongCSGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, int *numneigh, - int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itable,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index c3c3fee40c..1549ed79af 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -207,8 +207,8 @@ double PairBornCoulLongGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairBornCoulLongGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, int *numneigh, - int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 90ddf825a9..bf23007bca 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -193,9 +193,9 @@ double PairBornCoulWolfCSGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairBornCoulWolfCSGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, - int **firstneigh) { +void PairBornCoulWolfCSGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,qtmp,delx,dely,delz,evdwl,ecoul,fpair; double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj; diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index df1922d76a..06a2769e10 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -191,9 +191,9 @@ double PairBornCoulWolfGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, - int **firstneigh) { +void PairBornCoulWolfGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,qtmp,delx,dely,delz,evdwl,ecoul,fpair; double rsq,r2inv,r6inv,forcecoul,forceborn,factor_coul,factor_lj; diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index 92a7a85997..01e91a9c0b 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -185,8 +185,9 @@ double PairBornGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairBornGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairBornGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,r2inv,r6inv,forceborn,factor_lj; diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index 6396e301e3..ce71e9ac41 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -179,9 +179,9 @@ double PairBuckCoulCutGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairBuckCoulCutGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, - int **firstneigh) { +void PairBuckCoulCutGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,qtmp,delx,dely,delz,evdwl,ecoul,fpair; double rsq,r2inv,r6inv,forcecoul,forcebuck,factor_coul,factor_lj; diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index 73821cee8a..a2d14ea25f 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -201,8 +201,8 @@ double PairBuckCoulLongGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairBuckCoulLongGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, int *numneigh, - int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index 20302e4f1a..e6479e46e8 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -182,8 +182,8 @@ double PairBuckGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairBuckGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairBuckGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, + int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,r2inv,r6inv,forcebuck,factor_lj; diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index 7bbac32ed3..03e5aac5d5 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -184,8 +184,9 @@ double PairColloidGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairColloidGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) +void PairColloidGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index d5d9b10abb..436d26fb54 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -186,9 +186,9 @@ double PairCoulCutGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairCoulCutGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, - int **firstneigh) +void PairCoulCutGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index 9fd28bf9c5..c17e21f41f 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -189,8 +189,8 @@ double PairCoulDebyeGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairCoulDebyeGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, - int *numneigh, int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 75168c3cd9..15a15660dd 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -196,9 +196,9 @@ double PairCoulDSFGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, - int **firstneigh) +void PairCoulDSFGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index cbb9c73ceb..be2a090786 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -153,7 +153,7 @@ void PairCoulLongCSGPU::init_style() for (int i = 1; i <= atom->ntypes; i++) { for (int j = i; j <= atom->ntypes; j++) { if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { - double cut = init_one(i,j); + init_one(i,j); } } } @@ -208,8 +208,8 @@ double PairCoulLongCSGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairCoulLongCSGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, int *numneigh, - int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itable,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index 2f12e41b0c..684b0049c0 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -148,7 +148,7 @@ void PairCoulLongGPU::init_style() for (int i = 1; i <= atom->ntypes; i++) { for (int j = i; j <= atom->ntypes; j++) { if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { - double cut = init_one(i,j); + init_one(i,j); } } } @@ -203,8 +203,8 @@ double PairCoulLongGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairCoulLongGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, int *numneigh, - int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itable; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index 293a82ffa9..7d56b47fe5 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -319,8 +319,8 @@ double PairDPDGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, + int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double vxtmp,vytmp,vztmp,delvx,delvy,delvz; diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index bf02570f43..f093c03a2d 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -336,8 +336,9 @@ double PairDPDTstatGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairDPDTstatGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairDPDTstatGPU::cpu_compute(int start, int inum, int /* eflag */, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,fpair; double vxtmp,vytmp,vztmp,delvx,delvy,delvz; diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 11af562f15..c472b91fc8 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -29,6 +29,8 @@ #include "neigh_request.h" #include "gpu_extra.h" #include "domain.h" +#include "utils.h" + using namespace LAMMPS_NS; @@ -192,8 +194,8 @@ void PairEAMAlloyGPU::init_style() /* ---------------------------------------------------------------------- */ double PairEAMAlloyGPU::single(int i, int j, int itype, int jtype, - double rsq, double factor_coul, double factor_lj, - double &fforce) + double rsq, double /* factor_coul */, + double /* factor_lj */, double &fforce) { int m; double r,p,rhoip,rhojp,z2,z2p,recip,phi,phip,psip; @@ -235,7 +237,7 @@ double PairEAMAlloyGPU::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ int PairEAMAlloyGPU::pack_forward_comm(int n, int *list, double *buf, - int pbc_flag,int *pbc) + int /* pbc_flag */, int * /* pbc */) { int i,j,m; @@ -374,10 +376,10 @@ void PairEAMAlloyGPU::read_file(char *filename) int n; if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); n = strlen(line) + 1; } MPI_Bcast(&n,1,MPI_INT,0,world); @@ -402,7 +404,7 @@ void PairEAMAlloyGPU::read_file(char *filename) delete [] words; if (me == 0) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line,"%d %lg %d %lg %lg", &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); } @@ -422,7 +424,7 @@ void PairEAMAlloyGPU::read_file(char *filename) int i,j,tmp; for (i = 0; i < file->nelements; i++) { if (me == 0) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line,"%d %lg",&tmp,&file->mass[i]); } MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index ef8dd09e23..821bb1af1c 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -192,8 +192,8 @@ void PairEAMFSGPU::init_style() /* ---------------------------------------------------------------------- */ double PairEAMFSGPU::single(int i, int j, int itype, int jtype, - double rsq, double factor_coul, double factor_lj, - double &fforce) + double rsq, double /* factor_coul */, + double /* factor_lj */, double &fforce) { int m; double r,p,rhoip,rhojp,z2,z2p,recip,phi,phip,psip; @@ -235,7 +235,7 @@ double PairEAMFSGPU::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ int PairEAMFSGPU::pack_forward_comm(int n, int *list, double *buf, - int pbc_flag,int *pbc) + int /* pbc_flag */, int * /* pbc */) { int i,j,m; diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index e2eb9daced..515a349ad2 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -195,8 +195,8 @@ void PairEAMGPU::init_style() /* ---------------------------------------------------------------------- */ double PairEAMGPU::single(int i, int j, int itype, int jtype, - double rsq, double factor_coul, double factor_lj, - double &fforce) + double rsq, double /* factor_coul */, + double /* factor_lj */, double &fforce) { int m; double r,p,rhoip,rhojp,z2,z2p,recip,phi,phip,psip; @@ -238,7 +238,7 @@ double PairEAMGPU::single(int i, int j, int itype, int jtype, /* ---------------------------------------------------------------------- */ int PairEAMGPU::pack_forward_comm(int n, int *list, double *buf, - int pbc_flag,int *pbc) + int /* pbc_flag */, int * /* pbc */) { int i,j,m; diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index f99a10a680..71fb55f4d0 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -178,7 +178,7 @@ double PairGaussGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairGaussGPU::cpu_compute(int start, int inum, int eflag, int vflag, +void PairGaussGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 8bd5eb073f..32b8b979cd 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -221,8 +221,9 @@ double PairGayBerneGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairGayBerneGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) +void PairGayBerneGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double evdwl,one_eng,rsq,r2inv,r6inv,forcelj,factor_lj; diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 800f13ef60..707d632d9a 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -171,8 +171,9 @@ double PairLJ96CutGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairLJ96CutGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) +void PairLJ96CutGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 8c806053d4..ebc9f88943 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -151,11 +151,10 @@ void PairLJCharmmCoulLongGPU::init_style() // Repeat cutsq calculation because done after call to init_style - double cut; for (int i = 1; i <= atom->ntypes; i++) { for (int j = i; j <= atom->ntypes; j++) { if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) - cut = init_one(i,j); + init_one(i,j); } } @@ -219,7 +218,7 @@ double PairLJCharmmCoulLongGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairLJCharmmCoulLongGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, + int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype,itable; diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 214ff306db..797680c032 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -197,8 +197,8 @@ double PairLJClass2CoulLongGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairLJClass2CoulLongGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, int *numneigh, - int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 61b0a8caf1..8a9b2b31e8 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -168,8 +168,9 @@ double PairLJClass2GPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairLJClass2GPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) +void PairLJClass2GPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 366c33191b..669eae4ee4 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -174,8 +174,9 @@ double PairLJCubicGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairLJCubicGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairLJCubicGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,r2inv,r6inv,forcelj,factor_lj; diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index baafcd2d62..99c7bb1c66 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -180,9 +180,9 @@ double PairLJCutCoulCutGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairLJCutCoulCutGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, - int **firstneigh) +void PairLJCutCoulCutGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index 662375da2c..450eca5c47 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -184,7 +184,7 @@ double PairLJCutCoulDebyeGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairLJCutCoulDebyeGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, + int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index c8e68140a1..abe7394a8c 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -198,9 +198,9 @@ double PairLJCutCoulDSFGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairLJCutCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, - int **firstneigh) +void PairLJCutCoulDSFGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 3cccb898cc..943d12b0fe 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -215,8 +215,8 @@ double PairLJCutCoulLongGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairLJCutCoulLongGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, int *numneigh, - int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype,itable; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index 04ffe245b2..46cf6f19bc 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -192,8 +192,9 @@ double PairLJCutCoulMSMGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairLJCutCoulMSMGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairLJCutCoulMSMGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype,itable; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; double fraction,table; diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 870dc8ba6d..b209fa0ee7 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -216,7 +216,7 @@ void PairLJCutDipoleLongGPU::cpu_compute(int start, int inum, int eflag, int vfl double qtmp,xtmp,ytmp,ztmp,delx,dely,delz; double rsq,r,rinv,r2inv,r6inv; double forcecoulx,forcecouly,forcecoulz,fforce; - double tixcoul,tiycoul,tizcoul,tjxcoul,tjycoul,tjzcoul; + double tixcoul,tiycoul,tizcoul; double fx,fy,fz,fdx,fdy,fdz,fax,fay,faz; double pdotp,pidotr,pjdotr,pre1,pre2,pre3; double grij,expm2,t,erfc; @@ -378,14 +378,9 @@ void PairLJCutDipoleLongGPU::cpu_compute(int start, int inum, int eflag, int vfl tixcoul = mu[i][1]*(zdiz + zaiz) - mu[i][2]*(zdiy + zaiy); tiycoul = mu[i][2]*(zdix + zaix) - mu[i][0]*(zdiz + zaiz); tizcoul = mu[i][0]*(zdiy + zaiy) - mu[i][1]*(zdix + zaix); - tjxcoul = mu[j][1]*(zdjz + zajz) - mu[j][2]*(zdjy + zajy); - tjycoul = mu[j][2]*(zdjx + zajx) - mu[j][0]*(zdjz + zajz); - tjzcoul = mu[j][0]*(zdjy + zajy) - mu[j][1]*(zdjx + zajx); - } else { forcecoulx = forcecouly = forcecoulz = 0.0; tixcoul = tiycoul = tizcoul = 0.0; - tjxcoul = tjycoul = tjzcoul = 0.0; } // LJ interaction diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index af654bcc5d..9a6be3aab9 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -184,7 +184,7 @@ double PairLJCutGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairLJCutGPU::cpu_compute(int start, int inum, int eflag, int vflag, +void PairLJCutGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index 49e8be5879..4161155980 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -215,8 +215,8 @@ double PairLJExpandCoulLongGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairLJExpandCoulLongGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, int *numneigh, - int **firstneigh) + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype,itable; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index f0a9f67b10..36378bf10e 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -181,8 +181,9 @@ double PairLJExpandGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairLJExpandGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) +void PairLJExpandGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index f200679829..cc7010b295 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -177,7 +177,7 @@ double PairLJGromacsGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairLJGromacsGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, + int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index 5919b05466..e52577ee4c 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -172,8 +172,8 @@ double PairMIECutGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairMIECutGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairMIECutGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, + int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,r2inv,rgamR,rgamA,forcemie,factor_mie; diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index 81ea7c818a..7abf78ff30 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -168,7 +168,7 @@ double PairMorseGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairMorseGPU::cpu_compute(int start, int inum, int eflag, int vflag, +void PairMorseGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index 34bd0ec22f..b6fada0897 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -219,8 +219,9 @@ double PairRESquaredGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairRESquaredGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) +void PairRESquaredGPU::cpu_compute(int start, int inum, int eflag, + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double evdwl,one_eng,rsq,r2inv,r6inv,forcelj,factor_lj; diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index cc0ea72633..eed1bd5db3 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -182,8 +182,8 @@ double PairSoftGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairSoftGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairSoftGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, + int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double r,rsq,arg,factor_lj; diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index c5aef996db..d0185b85e8 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -246,7 +246,7 @@ double PairTableGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairTableGPU::cpu_compute(int start, int inum, int eflag, int vflag, +void PairTableGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype,itable; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index 40e8df3323..688e3ef4dc 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -186,8 +186,8 @@ double PairUFMGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairUFMGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairUFMGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, + int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,expuf,factor_lj; diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index 00dbac5f1e..84936f2c26 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -151,7 +151,7 @@ void PairVashishtaGPU::init_style() if (force->newton_pair != 0) error->all(FLERR,"Pair style vashishta/gpu requires newton pair off"); - double *cutsq, *r0, *r0eps, *gamma, *eta; + double *cutsq, *r0, *gamma, *eta; double *lam1inv, *lam4inv, *zizj, *mbigd; double *dvrc, *big6w, *heta, *bigh; double *bigw, *c0, *costheta, *bigb; diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 0332e5f755..556dece7f8 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -179,8 +179,8 @@ double PairYukawaColloidGPU::memory_usage() /* ---------------------------------------------------------------------- */ void PairYukawaColloidGPU::cpu_compute(int start, int inum, int eflag, - int vflag, int *ilist, int *numneigh, - int **firstneigh) { + int /* vflag */, int *ilist, + int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,radi,radj; double r,rsq,rinv,screening,forceyukawa,factor; diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index dda4250f07..9d3ea6f5a7 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -170,8 +170,8 @@ double PairYukawaGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairYukawaGPU::cpu_compute(int start, int inum, int eflag, int vflag, - int *ilist, int *numneigh, int **firstneigh) { +void PairYukawaGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, + int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,r2inv,r,rinv,screening,forceyukawa,factor; diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index daca79c8e3..c9b8dd75a1 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -177,7 +177,7 @@ double PairZBLGPU::memory_usage() /* ---------------------------------------------------------------------- */ -void PairZBLGPU::cpu_compute(int start, int inum, int eflag, int vflag, +void PairZBLGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, int *ilist, int *numneigh, int **firstneigh) { int i,j,ii,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; diff --git a/src/KIM/README b/src/KIM/README index 496db92cf2..a69206596f 100644 --- a/src/KIM/README +++ b/src/KIM/README @@ -26,5 +26,4 @@ library you can test it using an input file from the examples dir: ./lmp_serial < lammps/examples/kim/in.kim.lj -This pair_style was written by Valeriu Smirichinski and Ryan -S. Elliott (U Minn). +This pair_style was written by Ryan S. Elliott (U Minn). diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index fe638214ba..a4517b848c 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -12,14 +12,45 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: Ryan S. Elliott, - Valeriu Smirichinski, - Ellad Tadmor + Contributing authors: Ryan S. Elliott (UMinn) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Designed for use with the openkim-api-v1.5.0 package and for use with - the kim-api-v1.6.0 (and newer) package + This program is free software; you can redistribute it and/or modify it + under the terms of the GNU General Public License as published by the Free + Software Foundation; either version 2 of the License, or (at your option) + any later version. + + This program is distributed in the hope that it will be useful, but WITHOUT + ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or + FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for + more details. + + You should have received a copy of the GNU General Public License along with + this program; if not, see . + + Linking LAMMPS statically or dynamically with other modules is making a + combined work based on LAMMPS. Thus, the terms and conditions of the GNU + General Public License cover the whole combination. + + In addition, as a special exception, the copyright holders of LAMMPS give + you permission to combine LAMMPS with free software programs or libraries + that are released under the GNU LGPL and with code included in the standard + release of the "kim-api" under the CDDL (or modified versions of such code, + with unchanged license). You may copy and distribute such a system following + the terms of the GNU GPL for LAMMPS and the licenses of the other code + concerned, provided that you include the source code of that other code + when and as the GNU GPL requires distribution of source code. + + Note that people who make modified versions of LAMMPS are not obligated to + grant this special exception for their modified versions; it is their choice + whether to do so. The GNU General Public License gives permission to release + a modified version without this exception; this exception also makes it + possible to release a modified version which carries forward this exception. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Designed for use with the kim-api-v2-2.0.0 (and newer) package ------------------------------------------------------------------------- */ #include @@ -38,17 +69,6 @@ #include "domain.h" #include "error.h" -// includes from KIM -#include "KIM_API.h" -#include "KIM_API_status.h" - -#ifndef KIM_API_VERSION_MAJOR -// support v1.5.0 -#define KIM_API_VERSION_MAJOR 1 -#define KIM_API_VERSION_MINOR 5 -#define KIM_API_VERSION_PATCH 0 -#endif - using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ @@ -57,44 +77,47 @@ PairKIM::PairKIM(LAMMPS *lmp) : Pair(lmp), settings_call_count(0), init_style_call_count(0), - kim_modelname(0), - lmps_map_species_to_unique(0), - lmps_unique_elements(0), + kim_modelname(NULL), + lmps_map_species_to_unique(NULL), + lmps_unique_elements(NULL), lmps_num_unique_elements(0), lmps_units(METAL), - pkim(0), - kim_ind_coordinates(-1), - kim_ind_numberOfParticles(-1), - kim_ind_numberContributingParticles(-1), - kim_ind_numberOfSpecies(-1), - kim_ind_particleSpecies(-1), - kim_ind_get_neigh(-1), - kim_ind_neighObject(-1), - kim_ind_cutoff(-1), - kim_ind_energy(-1), - kim_ind_particleEnergy(-1), - kim_ind_forces(-1), - kim_ind_virial(-1), - kim_ind_particleVirial(-1), - kim_particle_codes(0), + lengthUnit(KIM_LENGTH_UNIT_unused), + energyUnit(KIM_ENERGY_UNIT_unused), + chargeUnit(KIM_CHARGE_UNIT_unused), + temperatureUnit(KIM_TEMPERATURE_UNIT_unused), + timeUnit(KIM_TIME_UNIT_unused), + pkim(NULL), + pargs(NULL), + kim_model_support_for_energy(KIM_SUPPORT_STATUS_notSupported), + kim_model_support_for_forces(KIM_SUPPORT_STATUS_notSupported), + kim_model_support_for_particleEnergy(KIM_SUPPORT_STATUS_notSupported), + kim_model_support_for_particleVirial(KIM_SUPPORT_STATUS_notSupported), lmps_local_tot_num_atoms(0), - kim_global_cutoff(0.0), + kim_global_influence_distance(0.0), + kim_number_of_neighbor_lists(0), + kim_cutoff_values(NULL), + modelWillNotRequestNeighborsOfNoncontributingParticles(NULL), + neighborLists(NULL), + kim_particle_codes(NULL), lmps_maxalloc(0), - kim_particleSpecies(0), - lmps_force_tmp(0), - lmps_stripped_neigh_list(0), - kim_iterator_position(0), - Rij(0) + kim_particleSpecies(NULL), + kim_particleContributing(NULL), + lmps_stripped_neigh_list(NULL), + lmps_stripped_neigh_ptr(NULL) { // Initialize Pair data members to appropriate values single_enable = 0; // We do not provide the Single() function restartinfo = 0; // We do not write any restart info one_coeff = 1; // We only allow one coeff * * call + // set to 1, regardless use of fdotr, to avoid ev_set()'s futzing with + // vflag_global + no_virial_fdotr_compute = 1; // BEGIN: initial values that determine the KIM state // (used by kim_free(), etc.) - kim_model_init_ok = false; kim_init_ok = false; + kim_particle_codes_ok = false; // END return; @@ -113,10 +136,23 @@ PairKIM::~PairKIM() delete [] lmps_unique_elements[i]; delete [] lmps_unique_elements; + if (kim_particle_codes_ok) + { + delete [] kim_particle_codes; + kim_particle_codes = NULL; + kim_particle_codes_ok = false; + } + // clean up local memory used to support KIM interface memory->destroy(kim_particleSpecies); - memory->destroy(lmps_force_tmp); + memory->destroy(kim_particleContributing); memory->destroy(lmps_stripped_neigh_list); + // clean up lmps_stripped_neigh_ptr + if (lmps_stripped_neigh_ptr) + { + delete [] lmps_stripped_neigh_ptr; + lmps_stripped_neigh_ptr = 0; + } // clean up allocated memory for standard Pair class usage // also, we allocate lmps_map_species_to_uniuqe in the allocate() function @@ -126,8 +162,12 @@ PairKIM::~PairKIM() delete [] lmps_map_species_to_unique; } - // clean up Rij array - memory->destroy(Rij); + // clean up neighborlist pointers + if (neighborLists) + { + delete [] neighborLists; + neighborLists = 0; + } // clean up KIM interface (if necessary) kim_free(); @@ -135,6 +175,16 @@ PairKIM::~PairKIM() return; } +/* ---------------------------------------------------------------------- */ +void PairKIM::set_contributing() +{ + int const nall = atom->nlocal + atom->nghost; + for (int i = 0; i < nall; ++i) + { + kim_particleContributing[i] = ( (i < atom->nlocal) ? 1 : 0 ); + } +} + /* ---------------------------------------------------------------------- */ void PairKIM::compute(int eflag , int vflag) @@ -146,19 +196,31 @@ void PairKIM::compute(int eflag , int vflag) else ev_unset(); - // grow kim_particleSpecies array if necessary + // grow kim_particleSpecies and kim_particleContributing array if necessary // needs to be atom->nmax in length if (atom->nmax > lmps_maxalloc) { memory->destroy(kim_particleSpecies); - memory->destroy(lmps_force_tmp); + memory->destroy(kim_particleContributing); lmps_maxalloc = atom->nmax; - memory->create(kim_particleSpecies,lmps_maxalloc,"pair:kim_particleSpecies"); - memory->create(lmps_force_tmp,lmps_maxalloc,3,"pair:lmps_force_tmp"); + memory->create(kim_particleSpecies,lmps_maxalloc, + "pair:kim_particleSpecies"); + int kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs, + KIM_COMPUTE_ARGUMENT_NAME_particleSpeciesCodes, + kim_particleSpecies); + memory->create(kim_particleContributing,lmps_maxalloc, + "pair:kim_particleContributing"); + kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerInteger( + pargs, + KIM_COMPUTE_ARGUMENT_NAME_particleContributing, + kim_particleContributing); + if (kimerror) + error->all( + FLERR, + "Unable to set KIM particle species codes and/or contributing"); } // kim_particleSpecies = KIM atom species for each LAMMPS atom - // set ielement to valid 0 if lmps_map_species_to_unique[] stores an un-used -1 int *species = atom->type; int nall = atom->nlocal + atom->nghost; @@ -166,57 +228,38 @@ void PairKIM::compute(int eflag , int vflag) for (int i = 0; i < nall; i++) { ielement = lmps_map_species_to_unique[species[i]]; - ielement = MAX(ielement,0); - // @@ this (above line) provides bogus info - // @@ (when lmps_map_species_to_unique[species[i]]==-1) to KIM, but - // @@ I guess this only happens when lmps_hybrid==true, - // @@ and we are sure that iterator mode will - // @@ not use these atoms.... (?) kim_particleSpecies[i] = kim_particle_codes[ielement]; } - // pass current atom pointers to KIM - set_volatiles(); + // Set kim contributing flags + set_contributing(); - pkim->setm_compute_by_index(&kimerror,3*3, - kim_ind_particleEnergy, eflag_atom, - (int) kim_model_has_particleEnergy, - kim_ind_particleVirial, vflag_atom, - (int) kim_model_has_particleVirial, - kim_ind_virial, vflag_global!=0, - no_virial_fdotr_compute); - kim_error(__LINE__,"setm_compute_by_index",kimerror); + // pass current atom pointers to KIM + set_argument_pointers(); + + // set number of particles + lmps_local_tot_num_atoms = (int) nall; // compute via KIM model - kimerror = pkim->model_compute(); - kim_error(__LINE__,"PairKIM::pkim->model_compute() error",kimerror); - // assemble force and particleVirial if needed - if (!lmps_using_newton) comm->reverse_comm_pair(this); + kimerror = KIM_Model_Compute(pkim, pargs); + if (kimerror) error->all(FLERR,"KIM Compute returned error"); - // sum lmps_force_tmp to f if running in hybrid mode - if (lmps_hybrid) { - double **f = atom->f; - for (int i = 0; i < nall; i++) { - f[i][0] += lmps_force_tmp[i][0]; - f[i][1] += lmps_force_tmp[i][1]; - f[i][2] += lmps_force_tmp[i][2]; - } + // compute virial before reverse comm! + if (vflag_global) + { + virial_fdotr_compute(); } - if ((no_virial_fdotr_compute == 1) && (vflag_global)) - { // flip sign and order of virial if KIM is computing it - for (int i = 0; i < 3; ++i) virial[i] = -1.0*virial[i]; - double tmp = virial[3]; - virial[3] = -virial[5]; - virial[4] = -virial[4]; - virial[5] = -tmp; - } - else - { // compute virial via LAMMPS fdotr mechanism - if (vflag_fdotr) virial_fdotr_compute(); + // if newton is off, perform reverse comm + if (!lmps_using_newton) + { + comm->reverse_comm_pair(this); } - if ((kim_model_has_particleVirial) && (vflag_atom)) + if ((vflag_atom) && + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported) + ) { // flip sign and order of virial if KIM is computing it double tmp; for (int i = 0; i < nall; ++i) @@ -267,10 +310,20 @@ void PairKIM::settings(int narg, char **arg) ++settings_call_count; init_style_call_count = 0; - if (narg < 2) error->all(FLERR,"Illegal pair_style command"); - // arg[0] is the virial handling option: "LAMMPSvirial" or "KIMvirial" - // arg[1] is the KIM Model name - // arg[2] is the print-kim-file flag: 0/1 do-not/do print (default 0) + if (narg != 1) + { + if ((narg > 0) && ((0 == strcmp("KIMvirial", arg[0])) || + (0 == strcmp("LAMMPSvirial", arg[0])))) + { + error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not supported with " + "kim-api-v2."); + } + else + error->all(FLERR,"Illegal pair_style command"); + } + // arg[0] is the KIM Model name + + lmps_using_molecular = (atom->molecular > 0); // ensure we are in a clean state for KIM (needed on repeated call) // first time called will do nothing... @@ -288,39 +341,18 @@ void PairKIM::settings(int narg, char **arg) // set lmps_* bool flags set_lmps_flags(); - // set virial handling - if (strcmp(arg[0],"LAMMPSvirial") == 0) - { - no_virial_fdotr_compute = 0; - } - else if (strcmp(arg[0],"KIMvirial") == 0) - { - no_virial_fdotr_compute = 1; - } - else - { - error->all(FLERR,"Unrecognized virial argument in pair_style command"); - } - // set KIM Model name - int nmlen = strlen(arg[1]); + int nmlen = strlen(arg[0]); if (kim_modelname != 0) { delete [] kim_modelname; kim_modelname = 0; } kim_modelname = new char[nmlen+1]; - strcpy(kim_modelname, arg[1]); + strcpy(kim_modelname, arg[0]); - // set print_kim_file - if ((2 == narg) || ('0' == *(arg[2]))) - { - print_kim_file = false; - } - else - { - print_kim_file = true; - } + // initialize KIM Model + kim_init(); return; } @@ -341,13 +373,19 @@ void PairKIM::coeff(int narg, char **arg) if (narg != 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); + // insure I,J args are * * + + if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) + error->all(FLERR,"Incorrect args for pair coefficients"); + + int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); // read args that map atom species to KIM elements // lmps_map_species_to_unique[i] = - // which element the Ith atom type is, -1 if NULL + // which element the Ith atom type is // lmps_num_unique_elements = # of unique elements // lmps_unique_elements = list of element names @@ -360,23 +398,20 @@ void PairKIM::coeff(int narg, char **arg) lmps_unique_elements = new char*[atom->ntypes]; for (i = 0; i < atom->ntypes; i++) lmps_unique_elements[i] = 0; + + // Assume all species arguments are valid + // errors will be detected by below lmps_num_unique_elements = 0; for (i = 2; i < narg; i++) { - if (strcmp(arg[i],"NULL") == 0) { - if (!lmps_hybrid) - error->all(FLERR,"Invalid args for non-hybrid pair coefficients"); - lmps_map_species_to_unique[i-1] = -1; - continue; - } - for (j = 0; j < lmps_num_unique_elements; j++) - if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break; - lmps_map_species_to_unique[i-1] = j; - if (j == lmps_num_unique_elements) { - n = strlen(arg[i]) + 1; - lmps_unique_elements[j] = new char[n]; - strcpy(lmps_unique_elements[j],arg[i]); - lmps_num_unique_elements++; - } + for (j = 0; j < lmps_num_unique_elements; j++) + if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break; + lmps_map_species_to_unique[i-1] = j; + if (j == lmps_num_unique_elements) { + n = strlen(arg[i]) + 1; + lmps_unique_elements[j] = new char[n]; + strcpy(lmps_unique_elements[j],arg[i]); + lmps_num_unique_elements++; + } } int count = 0; @@ -392,6 +427,35 @@ void PairKIM::coeff(int narg, char **arg) if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + // setup mapping between LAMMPS unique elements and KIM species codes + if (kim_particle_codes_ok) + { + delete [] kim_particle_codes; + kim_particle_codes = NULL; + kim_particle_codes_ok = false; + } + kim_particle_codes = new int[lmps_num_unique_elements]; + kim_particle_codes_ok = true; + for(int i = 0; i < lmps_num_unique_elements; i++){ + int kimerror; + int supported; + int code; + kimerror = KIM_Model_GetSpeciesSupportAndCode( + pkim, + KIM_SpeciesName_FromString(lmps_unique_elements[i]), + &supported, + &code); + if (supported) + kim_particle_codes[i] = code; + else + { + std::stringstream msg; + msg << "create_kim_particle_codes: symbol not found: " + << lmps_unique_elements[i]; + error->all(FLERR, msg.str().c_str()); + } + } + return; } @@ -408,58 +472,64 @@ void PairKIM::init_style() error->all(FLERR,"PairKIM only works with 3D problems"); int kimerror; - // KIM and Model initialization (only once) - // also sets kim_ind_* and kim_* bool flags - if (!kim_init_ok) - { - kim_init(); - kimerror = pkim->model_init(); - if (kimerror != KIM_STATUS_OK) - kim_error(__LINE__, "KIM API:model_init() failed", kimerror); - else - { - kim_model_init_ok = true; - // allocate enough memory to ensure we are safe - // (by using neighbor->oneatom) - if (kim_model_using_Rij) - memory->create(Rij,3*(neighbor->oneatom),"pair:Rij"); + // setup lmps_stripped_neigh_list for neighbors of one atom, if needed + if (lmps_using_molecular) { + memory->destroy(lmps_stripped_neigh_list); + memory->create(lmps_stripped_neigh_list, + kim_number_of_neighbor_lists*neighbor->oneatom, + "pair:lmps_stripped_neigh_list"); + delete [] lmps_stripped_neigh_ptr; + lmps_stripped_neigh_ptr = new int*[kim_number_of_neighbor_lists]; + for (int i = 0; i < kim_number_of_neighbor_lists; ++i) + { + lmps_stripped_neigh_ptr[i] + = &(lmps_stripped_neigh_list[(i-1)*(neighbor->oneatom)]); } + } - // request none, half, or full neighbor list - // depending on KIM model requirement + // make sure comm_reverse expects (at most) 9 values when newton is off + if (!lmps_using_newton) comm_reverse_off = 9; - int irequest = neighbor->request(this,instance_me); - if (kim_model_using_cluster) + // request full neighbor + for (int i = 0; i < kim_number_of_neighbor_lists; ++i) { - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 0; - } - else - { - // make sure comm_reverse expects (at most) 9 values when newton is off - if (!lmps_using_newton) comm_reverse_off = 9; + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->id = i; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; - if (kim_model_using_half) - { - neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->full = 0; - // make sure half lists also include local-ghost pairs - if (lmps_using_newton) neighbor->requests[irequest]->newton = 2; - } - else - { - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - // make sure full lists also include local-ghost pairs - if (lmps_using_newton) neighbor->requests[irequest]->newton = 0; - } + if (modelWillNotRequestNeighborsOfNoncontributingParticles[i]) + { + neighbor->requests[irequest]->ghost = 0; + } + else + { + neighbor->requests[irequest]->ghost = 1; + + } + // always want all owned/ghost pairs + neighbor->requests[irequest]->newton = 2; + // set cutoff + neighbor->requests[irequest]->cut = 1; + neighbor->requests[irequest]->cutoff + = kim_cutoff_values[i] + neighbor->skin; } return; } +/* ---------------------------------------------------------------------- + neighbor callback to inform pair style of neighbor list to use + half or full +------------------------------------------------------------------------- */ + +void PairKIM::init_list(int id, NeighList *ptr) +{ + neighborLists[id] = ptr; +} + /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ @@ -471,22 +541,7 @@ double PairKIM::init_one(int i, int j) if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - return kim_global_cutoff; -} - -/* ---------------------------------------------------------------------- */ - -void PairKIM::reinit() -{ - // This is called by fix-adapt - - // Call parent class implementation - Pair::reinit(); - - // Then reinit KIM model - int kimerror; - kimerror = pkim->model_reinit(); - kim_error(__LINE__,"model_reinit unsuccessful", kimerror); + return kim_global_influence_distance; } /* ---------------------------------------------------------------------- */ @@ -495,13 +550,16 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) { int i,m,last; double *fp; - if (lmps_hybrid) fp = &(lmps_force_tmp[0][0]); - else fp = &(atom->f[0][0]); + fp = &(atom->f[0][0]); m = 0; last = first + n; - if ((kim_model_has_forces) && ((vflag_atom == 0) || - (!kim_model_has_particleVirial))) + if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported) + && + ((vflag_atom == 0) || + KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported))) { for (i = first; i < last; i++) { @@ -511,8 +569,11 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) } return m; } - else if ((kim_model_has_forces) && (vflag_atom == 1) && - (kim_model_has_particleVirial)) + else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported) && + (vflag_atom == 1) && + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) { double *va=&(vatom[0][0]); for (i = first; i < last; i++) @@ -530,8 +591,12 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf) } return m; } - else if ((!kim_model_has_forces) && (vflag_atom == 1) && - (kim_model_has_particleVirial)) + else if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported) + && + (vflag_atom == 1) && + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) { double *va=&(vatom[0][0]); for (i = first; i < last; i++) @@ -555,12 +620,15 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) { int i,j,m; double *fp; - if (lmps_hybrid) fp = &(lmps_force_tmp[0][0]); - else fp = &(atom->f[0][0]); + fp = &(atom->f[0][0]); m = 0; - if ((kim_model_has_forces) && ((vflag_atom == 0) || - (!kim_model_has_particleVirial))) + if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported) + && + ((vflag_atom == 0) || + KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported))) { for (i = 0; i < n; i++) { @@ -570,8 +638,12 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) fp[3*j+2]+= buf[m++]; } } - else if ((kim_model_has_forces) && (vflag_atom == 1) && - (kim_model_has_particleVirial)) + else if (KIM_SupportStatus_NotEqual(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported) + && + (vflag_atom == 1) && + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) { double *va=&(vatom[0][0]); for (i = 0; i < n; i++) @@ -589,8 +661,12 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) va[j*6+5]+=buf[m++]; } } - else if ((!kim_model_has_forces) && (vflag_atom == 1) && - (kim_model_has_particleVirial)) + else if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported) + && + (vflag_atom == 1) && + KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) { double *va=&(vatom[0][0]); for (i = 0; i < n; i++) @@ -616,7 +692,7 @@ void PairKIM::unpack_reverse_comm(int n, int *list, double *buf) double PairKIM::memory_usage() { - double bytes = lmps_maxalloc * sizeof(int); + double bytes = 2 * lmps_maxalloc * sizeof(int); return bytes; } @@ -624,45 +700,30 @@ double PairKIM::memory_usage() KIM-specific interface ------------------------------------------------------------------------- */ -void PairKIM::kim_error(int ln, const char* msg, int errcode) +int PairKIM::get_neigh(void const * const dataObject, + int const numberOfNeighborLists, + double const * const cutoffs, + int const neighborListIndex, int const particleNumber, + int * const numberOfNeighbors, + int const ** const neighborsOfParticle) { - if (errcode == KIM_STATUS_OK) return; - KIM_API_model::report_error(ln,(char *) __FILE__, (char *) msg,errcode); - error->all(__FILE__,ln,"Internal KIM error"); + PairKIM const * const Model + = reinterpret_cast(dataObject); - return; -} - -/* ---------------------------------------------------------------------- */ - -int PairKIM::get_neigh(void **kimmdl,int *mode,int *request, - int *atom, int *numnei, int **nei1atom, double **pRij) -{ - KIM_API_model *pkim = (KIM_API_model *) *kimmdl; - - int kimerror; - PairKIM *self = (PairKIM *) pkim->get_sim_buffer(&kimerror); - - if (self->kim_model_using_Rij) { - *pRij = &(self->Rij[0]); - } else { - *pRij = 0; + if (numberOfNeighborLists != Model->kim_number_of_neighbor_lists) + return true; + for (int i = 0; i < numberOfNeighborLists; ++i) + { + if (Model->kim_cutoff_values[i] < cutoffs[i]) return true; } + // neighborListIndex and particleNumber are validated by KIM API - // subvert KIM api by using direct access to self->list - // - // get neighObj from KIM API obj - // NeighList * neiobj = (NeighList * ) - // (*pkim).get_data_by_index(self->kim_ind_neighObject, &kimerror); - NeighList * neiobj = self->list; + // initialize numNeigh + *numberOfNeighbors = 0; - // subvert KIM api by using direct acces to self->lmps_local_tot_num_atoms - // - //int * pnAtoms = (int *) - // (*pkim).get_data_by_index(self->kim_ind_numberOfParticles, &kimerror); - //int nAtoms = *pnAtoms; - int nAtoms = self->lmps_local_tot_num_atoms; + NeighList * neiobj = Model->neighborLists[neighborListIndex]; + int nAtoms = Model->lmps_local_tot_num_atoms; int j, jj, inum, *ilist, *numneigh, **firstneigh; inum = neiobj->inum; //# of I atoms neighbors are stored for @@ -670,97 +731,22 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request, numneigh = neiobj->numneigh; // # of J neighbors for each I atom firstneigh = neiobj->firstneigh; // ptr to 1st J int value of each I atom - if (*mode==0){ //iterator mode - if (*request==1) { //increment iterator - if (self->kim_iterator_position < inum) { - *atom = ilist[self->kim_iterator_position]; - *numnei = numneigh[*atom]; + *numberOfNeighbors = numneigh[particleNumber]; - // strip off neighbor mask for molecular systems - if (!self->lmps_using_molecular) - *nei1atom = firstneigh[*atom]; - else - { - int n = *numnei; - int *ptr = firstneigh[*atom]; - int *lmps_stripped_neigh_list = self->lmps_stripped_neigh_list; - for (int i = 0; i < n; i++) - lmps_stripped_neigh_list[i] = *(ptr++) & NEIGHMASK; - *nei1atom = lmps_stripped_neigh_list; - } - - // set Rij if needed - if (self->kim_model_using_Rij) { - double* x = (double *) - (*pkim).get_data_by_index(self->kim_ind_coordinates, - &kimerror); - for (jj=0; jj < *numnei; jj++) { - int i = *atom; - j = (*nei1atom)[jj]; - self->Rij[jj*3 +0] = -x[i*3+0] + x[j*3+0]; - self->Rij[jj*3 +1] = -x[i*3+1] + x[j*3+1]; - self->Rij[jj*3 +2] = -x[i*3+2] + x[j*3+2]; - } - } - - // increment iterator - self->kim_iterator_position++; - - return KIM_STATUS_OK; //successful increment - } else if (self->kim_iterator_position == inum) { - *numnei = 0; - return KIM_STATUS_NEIGH_ITER_PAST_END; //reached end by iterator - } else if (self->kim_iterator_position > inum || inum < 0){ - self->error->one(FLERR, "KIM neighbor iterator exceeded range"); - } - } else if (*request == 0){ //restart iterator - self->kim_iterator_position = 0; - *numnei = 0; - return KIM_STATUS_NEIGH_ITER_INIT_OK; //succsesful restart - } - } else if (*mode == 1){//locator mode - //... - if (*request < inum) { - *atom = *request; - *numnei = numneigh[*atom]; - - // strip off neighbor mask for molecular systems - if (!self->lmps_using_molecular) - *nei1atom = firstneigh[*atom]; - else - { - int n = *numnei; - int *ptr = firstneigh[*atom]; - int *lmps_stripped_neigh_list = self->lmps_stripped_neigh_list; - for (int i = 0; i < n; i++) - lmps_stripped_neigh_list[i] = *(ptr++) & NEIGHMASK; - *nei1atom = lmps_stripped_neigh_list; - } - - // set Rij if needed - if (self->kim_model_using_Rij){ - double* x = (double *) - (*pkim).get_data_by_index(self->kim_ind_coordinates, &kimerror); - for(int jj=0; jj < *numnei; jj++){ - int i = *atom; - int j = (*nei1atom)[jj]; - self->Rij[jj*3 +0] = -x[i*3+0] + x[j*3+0]; - self->Rij[jj*3 +1] = -x[i*3+1] + x[j*3+1]; - self->Rij[jj*3 +2] = -x[i*3+2] + x[j*3+2]; - } - } - return KIM_STATUS_OK; //successful end - } - else if (*request >= nAtoms || inum < 0) - return KIM_STATUS_NEIGH_INVALID_REQUEST; - else if (*request >= inum) { - *atom = *request; - *numnei = 0; - return KIM_STATUS_OK; //successfull but no neighbors in the list - } - } else return KIM_STATUS_NEIGH_INVALID_MODE; //invalid mode - - return -16; //should not get here: unspecified error + // strip off neighbor mask for molecular systems + if (!Model->lmps_using_molecular) + *neighborsOfParticle = firstneigh[particleNumber]; + else + { + int n = *numberOfNeighbors; + int *ptr = firstneigh[particleNumber]; + int *lmps_stripped_neigh_list + = Model->lmps_stripped_neigh_ptr[neighborListIndex]; + for (int i = 0; i < n; i++) + lmps_stripped_neigh_list[i] = *(ptr++) & NEIGHMASK; + *neighborsOfParticle = lmps_stripped_neigh_list; + } + return false; } /* ---------------------------------------------------------------------- */ @@ -769,27 +755,15 @@ void PairKIM::kim_free() { int kimerror; - if (kim_model_init_ok) - { - kimerror = pkim->model_destroy(); - kim_model_init_ok = false; - } if (kim_init_ok) { - pkim->free(&kimerror); - kim_init_ok = false; - } - if (pkim != 0) - { - delete pkim; - pkim = 0; - } - if (kim_particle_codes_ok) - { - delete [] kim_particle_codes; - kim_particle_codes = 0; - kim_particle_codes_ok = false; + int kimerror = KIM_Model_ComputeArgumentsDestroy(pkim, &pargs); + if (kimerror) + error->all(FLERR,"Unable to destroy Compute Arguments Object"); + + KIM_Model_Destroy(&pkim); } + kim_init_ok = false; return; } @@ -800,182 +774,165 @@ void PairKIM::kim_init() { int kimerror; - // + // initialize KIM model + int requestedUnitsAccepted; + kimerror = KIM_Model_Create( + KIM_NUMBERING_zeroBased, + lengthUnit, energyUnit, chargeUnit, temperatureUnit, timeUnit, + kim_modelname, + &requestedUnitsAccepted, + &pkim); + if (kimerror) + error->all(FLERR,"KIM ModelCreate failed"); + else { + if (!requestedUnitsAccepted) { + error->all(FLERR,"KIM Model did not accept the requested unit system"); + } + + // check that the model does not require unknown capabilities + kimerror = check_for_routine_compatibility(); + if (kimerror) + { + error->all(FLERR, + "KIM Model requires unknown Routines. Unable to proceed."); + } + + kimerror = KIM_Model_ComputeArgumentsCreate(pkim, &pargs); + if (kimerror) + { + KIM_Model_Destroy(&pkim); + error->all(FLERR,"KIM ComputeArgumentsCreate failed"); + } + else + { + kim_init_ok = true; + } + } // determine KIM Model capabilities (used in this function below) set_kim_model_has_flags(); - // create appropriate KIM descriptor file - char* test_descriptor_string = 0; - // allocate memory for test_descriptor_string and write descriptor file - write_descriptor(&test_descriptor_string); - // print descriptor - if (print_kim_file) + KIM_Model_GetInfluenceDistance(pkim, &kim_global_influence_distance); + KIM_Model_GetNeighborListPointers( + pkim, + &kim_number_of_neighbor_lists, + &kim_cutoff_values, + &modelWillNotRequestNeighborsOfNoncontributingParticles); + if (neighborLists) { - error->message(FLERR, test_descriptor_string); + delete [] neighborLists; + neighborLists = 0; } + neighborLists = new NeighList*[kim_number_of_neighbor_lists]; - // initialize KIM model - pkim = new KIM_API_model(); - kimerror = pkim->string_init(test_descriptor_string, kim_modelname); - if (kimerror != KIM_STATUS_OK) - kim_error(__LINE__,"KIM initialization failed", kimerror); - else - { - kim_init_ok = true; - delete [] test_descriptor_string; - test_descriptor_string = 0; - } + kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs, + KIM_COMPUTE_ARGUMENT_NAME_numberOfParticles, + &lmps_local_tot_num_atoms); + if (KIM_SupportStatus_NotEqual(kim_model_support_for_energy, + KIM_SUPPORT_STATUS_notSupported)) + kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(pargs, + KIM_COMPUTE_ARGUMENT_NAME_partialEnergy, + &(eng_vdwl)); - // determine kim_model_using_* true/false values - // - // check for half or full list - kim_model_using_half = (pkim->is_half_neighbors(&kimerror)); - // - const char* NBC_method; - kimerror = pkim->get_NBC_method(&NBC_method); - kim_error(__LINE__,"NBC method not set",kimerror); - // check for CLUSTER mode - kim_model_using_cluster = (strcmp(NBC_method,"CLUSTER")==0); - // check if Rij needed for get_neigh - kim_model_using_Rij = ((strcmp(NBC_method,"NEIGH_RVEC_H")==0) || - (strcmp(NBC_method,"NEIGH_RVEC_F")==0)); + kimerror = KIM_ComputeArguments_SetCallbackPointer(pargs, + KIM_COMPUTE_CALLBACK_NAME_GetNeighborList, + KIM_LANGUAGE_NAME_cpp, + reinterpret_cast(get_neigh), + reinterpret_cast(this)); - // get correct index of each variable in kim_api object - pkim->getm_index(&kimerror, 3*13, - "coordinates", &kim_ind_coordinates, 1, - "cutoff", &kim_ind_cutoff, 1, - "numberOfParticles", &kim_ind_numberOfParticles, 1, -#if KIM_API_VERSION_MAJOR == 1 && KIM_API_VERSON_MINOR == 5 - "numberParticleTypes", &kim_ind_numberOfSpecies, 1, - "particleTypes", &kim_ind_particleSpecies, 1, -#else - "numberOfSpecies", &kim_ind_numberOfSpecies, 1, - "particleSpecies", &kim_ind_particleSpecies, 1, -#endif - "numberContributingParticles", &kim_ind_numberContributingParticles, - kim_model_using_half, - "particleEnergy", &kim_ind_particleEnergy, - (int) kim_model_has_particleEnergy, - "energy", &kim_ind_energy, (int) kim_model_has_energy, - "forces", &kim_ind_forces, (int) kim_model_has_forces, - "neighObject", &kim_ind_neighObject, (int) !kim_model_using_cluster, - "get_neigh", &kim_ind_get_neigh, (int) !kim_model_using_cluster, - "particleVirial", &kim_ind_particleVirial, - (int) kim_model_has_particleVirial, - "virial", &kim_ind_virial, no_virial_fdotr_compute); - kim_error(__LINE__,"getm_index",kimerror); - - // setup mapping between LAMMPS unique elements and KIM species codes - kim_particle_codes = new int[lmps_num_unique_elements]; - kim_particle_codes_ok = true; - for(int i = 0; i < lmps_num_unique_elements; i++){ - int kimerror; - kim_particle_codes[i] - = pkim->get_species_code(lmps_unique_elements[i], &kimerror); - kim_error(__LINE__, "create_kim_particle_codes: symbol not found ", - kimerror); - } - - // set pointer values in KIM API object that will not change during run - set_statics(); + if (kimerror) + error->all(FLERR,"Unable to register KIM pointers"); return; } /* ---------------------------------------------------------------------- */ -void PairKIM::set_statics() +void PairKIM::set_argument_pointers() { - // set total number of atoms - lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal); + int kimerror; + kimerror = KIM_ComputeArguments_SetArgumentPointerDouble( + pargs, KIM_COMPUTE_ARGUMENT_NAME_coordinates, &(atom->x[0][0])); - int kimerror; - pkim->setm_data_by_index(&kimerror, 4*6, - kim_ind_numberOfSpecies, 1, (void *) &(atom->ntypes), 1, - kim_ind_cutoff, 1, (void *) &(kim_global_cutoff), 1, - kim_ind_numberOfParticles, 1, (void *) &lmps_local_tot_num_atoms, 1, - kim_ind_numberContributingParticles, 1, (void *) &(atom->nlocal), - (int) kim_model_using_half, - kim_ind_energy, 1, (void *) &(eng_vdwl), (int) kim_model_has_energy, - kim_ind_virial, 1, (void *) &(virial[0]), no_virial_fdotr_compute); - kim_error(__LINE__, "setm_data_by_index", kimerror); - if (!kim_model_using_cluster) - { - kimerror = pkim->set_method_by_index(kim_ind_get_neigh, 1, - (func_ptr) &get_neigh); - kim_error(__LINE__, "set_method_by_index", kimerror); - } + // Set KIM pointer appropriately for particalEnergy + if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, + KIM_SUPPORT_STATUS_required) + && (eflag_atom != 1)) + { + // reallocate per-atom energy array if necessary + if (atom->nmax > maxeatom) + { + maxeatom = atom->nmax; + memory->destroy(eatom); + memory->create(eatom,comm->nthreads*maxeatom,"pair:eatom"); + } + } + if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, + KIM_SUPPORT_STATUS_optional) + && (eflag_atom != 1)) + { + kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( + pargs, + KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, + reinterpret_cast(NULL)); + } + else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy, + KIM_SUPPORT_STATUS_notSupported)) + { + kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( + pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, eatom); + } - pkim->set_sim_buffer((void *)this, &kimerror); - kim_error(__LINE__, "set_sim_buffer", kimerror); + // Set KIM pointer appropriately for forces + if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported)) + { + kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( + pargs, + KIM_COMPUTE_ARGUMENT_NAME_partialForces, + reinterpret_cast(NULL)); + } + else + { + kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( + pargs, KIM_COMPUTE_ARGUMENT_NAME_partialForces, &(atom->f[0][0])); + } - return; -} + // Set KIM pointer appropriately for particleVirial + if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_required) + && (vflag_atom != 1)) + { + // reallocate per-atom virial array if necessary + if (atom->nmax > maxeatom) + { + maxvatom = atom->nmax; + memory->destroy(vatom); + memory->create(vatom,comm->nthreads*maxvatom,6,"pair:vatom"); + } + } + if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_optional) + && (vflag_atom != 1)) + { + kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( + pargs, + KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, + reinterpret_cast(NULL)); + } + else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) + { + kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( + pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, &(vatom[0][0])); + } -/* ---------------------------------------------------------------------- */ + if (kimerror) + { + error->all(FLERR,"Unable to set KIM argument pointers"); + } -void PairKIM::set_volatiles() -{ - int kimerror; - lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal); - intptr_t nall = (intptr_t) lmps_local_tot_num_atoms; - - pkim->setm_data_by_index(&kimerror, 4*2, - kim_ind_coordinates, 3*nall, (void*) &(atom->x[0][0]), 1, - kim_ind_particleSpecies, nall, (void*) kim_particleSpecies, 1); - kim_error(__LINE__, "setm_data_by_index", kimerror); - - if (kim_model_has_particleEnergy && (eflag_atom == 1)) - { - kimerror = pkim->set_data_by_index(kim_ind_particleEnergy, nall, - (void*) eatom); - kim_error(__LINE__, "set_data_by_index", kimerror); - } - - if (kim_model_has_particleVirial && (vflag_atom == 1)) - { - kimerror = pkim->set_data_by_index(kim_ind_particleVirial, 6*nall, - (void*) &(vatom[0][0])); - kim_error(__LINE__, "set_data_by_index", kimerror); - } - - if (kim_model_has_forces) - { - if (lmps_hybrid) - kimerror = pkim->set_data_by_index(kim_ind_forces, nall*3, - (void*) &(lmps_force_tmp[0][0])); - else - kimerror = pkim->set_data_by_index(kim_ind_forces, nall*3, - (void*) &(atom->f[0][0])); - kim_error(__LINE__, "setm_data_by_index", kimerror); - } - - // subvert the KIM api by direct access to this->list in get_neigh - // - //if (!kim_model_using_cluster) - // kimerror = pkim->set_data_by_index(kim_ind_neighObject, 1, - // (void*) this->list); - - if (kim_model_has_particleVirial) - { - if(vflag_atom != 1) { - pkim->set_compute_by_index(kim_ind_particleVirial, KIM_COMPUTE_FALSE, - &kimerror); - } else { - pkim->set_compute_by_index(kim_ind_particleVirial, KIM_COMPUTE_TRUE, - &kimerror); - } - } - - if (no_virial_fdotr_compute == 1) - { - pkim->set_compute_by_index(kim_ind_virial, - ((vflag_global != 1) ? KIM_COMPUTE_FALSE : KIM_COMPUTE_TRUE), - &kimerror); - } - - return; + return; } /* ---------------------------------------------------------------------- */ @@ -985,432 +942,183 @@ void PairKIM::set_lmps_flags() // determint if newton is on or off lmps_using_newton = (force->newton_pair == 1); - // setup lmps_stripped_neigh_list for neighbors of one atom, if needed - lmps_using_molecular = (atom->molecular > 0); - if (lmps_using_molecular) { - memory->destroy(lmps_stripped_neigh_list); - memory->create(lmps_stripped_neigh_list,neighbor->oneatom, - "pair:lmps_stripped_neigh_list"); + // determine if running with pair hybrid + if (force->pair_match("hybrid",0)) + { + error->all(FLERR,"pair_kim does not support hybrid"); } - // determine if running with pair hybrid - lmps_hybrid = (force->pair_match("hybrid",0)); - - // support cluster mode if everything is just right - lmps_support_cluster = ((domain->xperiodic == 0 && - domain->yperiodic == 0 && - domain->zperiodic == 0 - ) - && - (comm->nprocs == 1) - ); - // determine unit system and set lmps_units flag - if ((strcmp(update->unit_style,"real")==0)) - lmps_units = REAL; - else if ((strcmp(update->unit_style,"metal")==0)) - lmps_units = METAL; - else if ((strcmp(update->unit_style,"si")==0)) - lmps_units = SI; - else if ((strcmp(update->unit_style,"cgs")==0)) - lmps_units = CGS; - else if ((strcmp(update->unit_style,"electron")==0)) - lmps_units = ELECTRON; - else if ((strcmp(update->unit_style,"lj")==0)) - error->all(FLERR,"LAMMPS unit_style lj not supported by KIM models"); - else - error->all(FLERR,"Unknown unit_style"); + if ((strcmp(update->unit_style,"real")==0)) { + lmps_units = REAL; + lengthUnit = KIM_LENGTH_UNIT_A; + energyUnit = KIM_ENERGY_UNIT_kcal_mol; + chargeUnit = KIM_CHARGE_UNIT_e; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_fs; + } else if ((strcmp(update->unit_style,"metal")==0)) { + lmps_units = METAL; + lengthUnit = KIM_LENGTH_UNIT_A; + energyUnit = KIM_ENERGY_UNIT_eV; + chargeUnit = KIM_CHARGE_UNIT_e; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_ps; + } else if ((strcmp(update->unit_style,"si")==0)) { + lmps_units = SI; + lengthUnit = KIM_LENGTH_UNIT_m; + energyUnit = KIM_ENERGY_UNIT_J; + chargeUnit = KIM_CHARGE_UNIT_C; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_s; + } else if ((strcmp(update->unit_style,"cgs")==0)) { + lmps_units = CGS; + lengthUnit = KIM_LENGTH_UNIT_cm; + energyUnit = KIM_ENERGY_UNIT_erg; + chargeUnit = KIM_CHARGE_UNIT_statC; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_s; + } else if ((strcmp(update->unit_style,"electron")==0)) { + lmps_units = ELECTRON; + lengthUnit = KIM_LENGTH_UNIT_Bohr; + energyUnit = KIM_ENERGY_UNIT_Hartree; + chargeUnit = KIM_CHARGE_UNIT_e; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_fs; + } else if ((strcmp(update->unit_style,"lj")==0)) { + error->all(FLERR,"LAMMPS unit_style lj not supported by KIM models"); + } else { + error->all(FLERR,"Unknown unit_style"); + } return; } /* ---------------------------------------------------------------------- */ +int PairKIM::check_for_routine_compatibility() +{ + /* Check that we know about all required routines */ + int numberOfModelRoutineNames; + KIM_MODEL_ROUTINE_NAME_GetNumberOfModelRoutineNames( + &numberOfModelRoutineNames); + for (int i = 0; i < numberOfModelRoutineNames; ++i) + { + KIM_ModelRoutineName modelRoutineName; + KIM_MODEL_ROUTINE_NAME_GetModelRoutineName(i, &modelRoutineName); + + int present; + int required; + int error = KIM_Model_IsRoutinePresent( + pkim, modelRoutineName, &present, &required); + if (error) { return true; } + + if ((present == true) && (required == true)) + { + if (!(KIM_ModelRoutineName_Equal(modelRoutineName, + KIM_MODEL_ROUTINE_NAME_Create) + || KIM_ModelRoutineName_Equal( + modelRoutineName, + KIM_MODEL_ROUTINE_NAME_ComputeArgumentsCreate) + || KIM_ModelRoutineName_Equal(modelRoutineName, + KIM_MODEL_ROUTINE_NAME_Compute) + || KIM_ModelRoutineName_Equal(modelRoutineName, + KIM_MODEL_ROUTINE_NAME_Refresh) + || KIM_ModelRoutineName_Equal( + modelRoutineName, + KIM_MODEL_ROUTINE_NAME_ComputeArgumentsDestroy) + || KIM_ModelRoutineName_Equal(modelRoutineName, + KIM_MODEL_ROUTINE_NAME_Destroy))) + { return true; } + } + } + + /* everything is good */ + return false; +} + +/* ---------------------------------------------------------------------- */ + void PairKIM::set_kim_model_has_flags() { - KIM_API_model mdl; - - int kimerror; - - // get KIM API object representing the KIM Model only - kimerror = mdl.model_info(kim_modelname); - kim_error(__LINE__,"KIM initialization failed", kimerror); - - // determine if the KIM Model can compute the total energy - mdl.get_index((char*) "energy", &kimerror); - kim_model_has_energy = (kimerror == KIM_STATUS_OK); - if (!kim_model_has_energy) - error->warning(FLERR,"KIM Model does not provide `energy'; " - "Potential energy will be zero"); - - // determine if the KIM Model can compute the forces - mdl.get_index((char*) "forces", &kimerror); - kim_model_has_forces = (kimerror == KIM_STATUS_OK); - if (!kim_model_has_forces) - error->warning(FLERR,"KIM Model does not provide `forces'; " - "Forces will be zero"); - - // determine if the KIM Model can compute the particleEnergy - mdl.get_index((char*) "particleEnergy", &kimerror); - kim_model_has_particleEnergy = (kimerror == KIM_STATUS_OK); - if (!kim_model_has_particleEnergy) - error->warning(FLERR,"KIM Model does not provide `particleEnergy'; " - "energy per atom will be zero"); - - // determine if the KIM Model can compute the particleVerial - mdl.get_index((char*) "particleVirial", &kimerror); - kim_model_has_particleVirial = (kimerror == KIM_STATUS_OK); - mdl.get_index((char*) "process_dEdr", &kimerror); - kim_model_has_particleVirial = kim_model_has_particleVirial || - (kimerror == KIM_STATUS_OK); - if (!kim_model_has_particleVirial) - error->warning(FLERR,"KIM Model does not provide `particleVirial'; " - "virial per atom will be zero"); - - // tear down KIM API object - mdl.free(&kimerror); - // now destructor will do the remaining tear down for mdl - - return; -} - -/* ---------------------------------------------------------------------- */ - -void PairKIM::write_descriptor(char** test_descriptor_string) -{ - // allocate memory - if (*test_descriptor_string != 0) - error->all(FLERR, "Test_descriptor_string already allocated"); - // assuming 75 lines at 100 characters each (should be plenty) - *test_descriptor_string = new char[100*75]; - // initialize - strcpy(*test_descriptor_string, ""); - - // Write Test name and units - strcat(*test_descriptor_string, - "#\n" - "# BEGINNING OF KIM DESCRIPTOR FILE\n" - "#\n" - "# This file is automatically generated from LAMMPS pair_style " - "kim command\n"); - strcat(*test_descriptor_string, - "\n" - "# The call number is (pair_style).(init_style): "); - char tmp_num[100]; - sprintf(tmp_num, "%i.%i\n", settings_call_count, init_style_call_count); - strcat(*test_descriptor_string, tmp_num); - strcat(*test_descriptor_string, - "#\n" - "\n" -#if KIM_API_VERSION_MAJOR == 1 && KIM_API_VERSION_MINOR == 5 -#else - "KIM_API_Version := 1.6.0\n\n" -#endif - "# Base units\n"); - switch (lmps_units) - { - case REAL: - strcat(*test_descriptor_string, - "Unit_length := A\n" - "Unit_energy := kcal/mol\n" - "Unit_charge := e\n" - "Unit_temperature := K\n" - "Unit_time := fs\n\n"); - break; - case METAL: - strcat(*test_descriptor_string, - "Unit_length := A\n" - "Unit_energy := eV\n" - "Unit_charge := e\n" - "Unit_temperature := K\n" - "Unit_time := ps\n\n"); - break; - case SI: - strcat(*test_descriptor_string, - "Unit_length := m\n" - "Unit_energy := J\n" - "Unit_charge := C\n" - "Unit_temperature := K\n" - "Unit_time := s\n\n"); - break; - case CGS: - strcat(*test_descriptor_string, - "Unit_length := cm\n" - "Unit_energy := erg\n" - "Unit_charge := statC\n" - "Unit_temperature := K\n" - "Unit_time := s\n\n"); - break; - case ELECTRON: - strcat(*test_descriptor_string, - "Unit_length := Bohr\n" - "Unit_energy := Hartree\n" - "Unit_charge := e\n" - "Unit_temperature := K\n" - "Unit_time := fs\n\n"); - break; - } - - // Write Supported species section - strcat(*test_descriptor_string, - "\n" -#if KIM_API_VERSION_MAJOR == 1 && KIM_API_VERSON_MINOR == 5 - "SUPPORTED_ATOM/PARTICLES_TYPES:\n" -#else - "PARTICLE_SPECIES:\n" -#endif - "# Symbol/name Type code\n"); - int code=1; - char* tmp_line = 0; - tmp_line = new char[100]; - for (int i=0; i < lmps_num_unique_elements; i++){ - sprintf(tmp_line, "%-24s%-16s%-3i\n", lmps_unique_elements[i], - "spec", code++); - strcat(*test_descriptor_string, tmp_line); - } - delete [] tmp_line; - tmp_line = 0; - strcat(*test_descriptor_string, "\n"); - - // Write conventions section - strcat(*test_descriptor_string, - "\n" - "CONVENTIONS:\n" - "# Name Type\n" - "ZeroBasedLists flag\n"); - // can use iterator or locator neighbor mode, unless in hybrid mode - if (lmps_hybrid) - strcat(*test_descriptor_string, - "Neigh_IterAccess flag\n"); - else - strcat(*test_descriptor_string, - "Neigh_BothAccess flag\n\n"); - - strcat(*test_descriptor_string, - "NEIGH_PURE_H flag\n" - "NEIGH_PURE_F flag\n" - "NEIGH_RVEC_H flag\n" - "NEIGH_RVEC_F flag\n"); - // @@ add code for MI_OPBC_? support ???? - if (lmps_support_cluster) - { - strcat(*test_descriptor_string, - "CLUSTER flag\n\n"); - } - else - { - strcat(*test_descriptor_string, "\n"); - } - - // Write input section - strcat(*test_descriptor_string, - "\n" - "MODEL_INPUT:\n" - "# Name Type Unit Shape\n" - "numberOfParticles integer none []\n" - "numberContributingParticles integer none []\n" -#if KIM_API_VERSION_MAJOR == 1 && KIM_API_VERSON_MINOR == 5 - "numberParticleTypes integer none []\n" - "particleTypes integer none " -#else - "numberOfSpecies integer none []\n" - "particleSpecies integer none " -#endif - "[numberOfParticles]\n" - "coordinates double length " - "[numberOfParticles,3]\n" - "neighObject pointer none []\n" - "get_neigh method none []\n"); - - // Write output section - strcat(*test_descriptor_string, - "\n" - "MODEL_OUPUT:\n" - "# Name Type Unit Shape\n" - "compute method none []\n" - "destroy method none []\n" - "cutoff double length []\n"); - if (!kim_model_has_energy) strcat(*test_descriptor_string,"# "); - strcat(*test_descriptor_string, - "energy double energy []\n"); - if (!kim_model_has_forces) strcat(*test_descriptor_string, "# "); - strcat(*test_descriptor_string, - "forces double force " - "[numberOfParticles,3]\n"); - if (!kim_model_has_particleEnergy) strcat(*test_descriptor_string, "# "); - strcat(*test_descriptor_string, - "particleEnergy double energy " - "[numberOfParticles]\n"); - if (no_virial_fdotr_compute != 1) strcat(*test_descriptor_string, "# "); - strcat(*test_descriptor_string, - "virial double energy [6]\n"); - if (!kim_model_has_particleVirial) strcat(*test_descriptor_string, "# "); - strcat(*test_descriptor_string, - "particleVirial double energy " - "[numberOfParticles,6]\n" - "\n"); - strcat(*test_descriptor_string, - "#\n" - "# END OF KIM DESCRIPTOR FILE\n" - "#\n"); - - return; -} - -void *PairKIM::extract(const char *str, int &dim) -{ - void *paramData; - int kimerror=0; - int ier; - int dummyint; - int isIndexed = 0; - const int MAXLINE = 1024; - int rank; - int validParam = 0; - int numParams; - int *speciesIndex = new int[MAXLINE]; - char *paramStr = new char[MAXLINE]; - char *paramName; - char *indexStr; - char message[MAXLINE]; - int offset; - double* paramPtr; - - // set dim to 0, we will always deal with scalars to circumvent lammps species - // indexing - dim = 0; - - // copy the input str into paramStr for parsing - strcpy(paramStr, str); - // get the name of the parameter (whatever is before ":") - paramName = strtok(paramStr, ":"); - if (0 == strcmp(paramName, str)) - paramName = (char*) str; - else - isIndexed = 1; - - // parse the rest of the string into tokens deliminated by "," and convert - // them to integers, saving them into speciesIndex - int count = -1; - if (isIndexed == 1) + int numberOfComputeArgumentNames; + KIM_COMPUTE_ARGUMENT_NAME_GetNumberOfComputeArgumentNames( + &numberOfComputeArgumentNames); + for (int i = 0; i < numberOfComputeArgumentNames; ++i) { - while((indexStr = strtok(NULL, ",")) != NULL) + KIM_ComputeArgumentName computeArgumentName; + int kimerror = KIM_COMPUTE_ARGUMENT_NAME_GetComputeArgumentName( + i, &computeArgumentName); + KIM_SupportStatus supportStatus; + kimerror = KIM_ComputeArguments_GetArgumentSupportStatus( + pargs, computeArgumentName, &supportStatus); + + if (KIM_ComputeArgumentName_Equal(computeArgumentName, + KIM_COMPUTE_ARGUMENT_NAME_partialEnergy) + ) + kim_model_support_for_energy = supportStatus; + else if (KIM_ComputeArgumentName_Equal( + computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialForces) + ) + kim_model_support_for_forces = supportStatus; + else if + (KIM_ComputeArgumentName_Equal( + computeArgumentName, + KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy)\ + ) + kim_model_support_for_particleEnergy = supportStatus; + else if + (KIM_ComputeArgumentName_Equal( + computeArgumentName, + KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial) + ) + kim_model_support_for_particleVirial = supportStatus; + else if (KIM_SupportStatus_Equal(supportStatus, KIM_SUPPORT_STATUS_required) + ) { - count++; - ier = sscanf(indexStr, "%d", &speciesIndex[count]); - if (ier != 1) - { - ier = -1; - break; - } + std::stringstream msg; + msg << "KIM Model requires unsupported compute argument: " + << KIM_ComputeArgumentName_ToString(computeArgumentName); + error->all(FLERR, msg.str().c_str()); } } - if (ier == -1) - { - delete [] speciesIndex, speciesIndex = 0; - delete [] paramStr, paramStr = 0; - kim_error(__LINE__,"error in PairKIM::extract(), invalid parameter-indicie format", KIM_STATUS_FAIL); - } - // check to make sure that the requested parameter is a valid free parameter + if (KIM_SupportStatus_Equal(kim_model_support_for_energy, + KIM_SUPPORT_STATUS_notSupported)) + error->warning(FLERR,"KIM Model does not provide `partialEnergy'; " + "Potential energy will be zero"); - kimerror = pkim->get_num_params(&numParams, &dummyint); - kim_error(__LINE__, "get_num_free_params", kimerror); - char **freeParamNames = new char*[numParams]; - for (int k = 0; k < numParams; k++) + if (KIM_SupportStatus_Equal(kim_model_support_for_forces, + KIM_SUPPORT_STATUS_notSupported)) + error->warning(FLERR,"KIM Model does not provide `partialForce'; " + "Forces will be zero"); + + if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, + KIM_SUPPORT_STATUS_notSupported)) + error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; " + "energy per atom will be zero"); + + if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, + KIM_SUPPORT_STATUS_notSupported)) + error->warning(FLERR,"KIM Model does not provide `partialParticleVirial'; " + "virial per atom will be zero"); + + int numberOfComputeCallbackNames; + KIM_COMPUTE_CALLBACK_NAME_GetNumberOfComputeCallbackNames( + &numberOfComputeCallbackNames); + for (int i = 0; i < numberOfComputeCallbackNames; ++i) { - kimerror = pkim->get_free_parameter(k, (const char**) &freeParamNames[k]); - kim_error(__LINE__, "get_free_parameter", kimerror); - if (0 == strcmp(paramName, freeParamNames[k])) + KIM_ComputeCallbackName computeCallbackName; + int kimerror = KIM_COMPUTE_CALLBACK_NAME_GetComputeCallbackName( + i, &computeCallbackName); + KIM_SupportStatus supportStatus; + kimerror = KIM_ComputeArguments_GetCallbackSupportStatus( + pargs, computeCallbackName, &supportStatus); + + if (KIM_SupportStatus_Equal(supportStatus, KIM_SUPPORT_STATUS_required)) { - validParam = 1; - break; + error->all(FLERR,"KIM Model requires unsupported compute callback"); } } - delete [] freeParamNames, freeParamNames = 0; - if (validParam == 0) - { - sprintf(message, "Invalid parameter to adapt: \"%s\" is not a FREE_PARAM", paramName); - delete [] speciesIndex, speciesIndex = 0; - delete [] paramStr, paramStr = 0; - kim_error(__LINE__, message, KIM_STATUS_FAIL); - } - // get the parameter arry from pkim object - paramData = pkim->get_data(paramName, &kimerror); - if (kimerror == KIM_STATUS_FAIL) - { - delete [] speciesIndex, speciesIndex = 0; - delete [] paramStr, paramStr = 0; - } - kim_error(__LINE__,"get_data",kimerror); - - // get rank and shape of parameter - rank = (*pkim).get_rank(paramName, &kimerror); - if (kimerror == KIM_STATUS_FAIL) - { - delete [] speciesIndex, speciesIndex = 0; - delete [] paramStr, paramStr = 0; - } - kim_error(__LINE__,"get_rank",kimerror); - - int *shape = new int[MAXLINE]; - dummyint = (*pkim).get_shape(paramName, shape, &kimerror); - if (kimerror == KIM_STATUS_FAIL) - { - delete [] speciesIndex, speciesIndex = 0; - delete [] paramStr, paramStr = 0; - delete [] shape, shape = 0; - } - kim_error(__LINE__,"get_shape",kimerror); - - delete [] paramStr, paramStr = 0; - // check that number of inputs is rank, and that input indicies are less than - // their respective dimensions in shape - if ((count+1) != rank) - { - sprintf(message, "Number of input indicies not equal to rank of specified parameter (%d)", rank); - kimerror = KIM_STATUS_FAIL; - delete [] speciesIndex, speciesIndex = 0; - delete [] shape, shape = 0; - kim_error(__LINE__,message, kimerror); - } - if (isIndexed == 1) - { - for (int i=0; i <= count; i++) - { - if (shape[i] <= speciesIndex[i] || speciesIndex[i] < 0) - { - kimerror = KIM_STATUS_FAIL; - break; - } - } - } - delete [] shape, shape = 0; - if (kimerror == KIM_STATUS_FAIL) - { - sprintf(message, "One or more parameter indicies out of bounds"); - delete [] speciesIndex, speciesIndex = 0; - kim_error(__LINE__, message, kimerror); - } - - // Cast it to a double - paramPtr = static_cast(paramData); - - // If it is indexed (not just a scalar for the whole model), then get pointer - // corresponding to specified indicies by calculating the adress offset using - // specified indicies and the shape - if (isIndexed == 1) - { - offset = 0; - for (int i = 0; i < (rank-1); i++) - { - offset = (offset + speciesIndex[i]) * shape[i+1]; - } - offset = offset + speciesIndex[(rank - 1)]; - paramPtr = (paramPtr + offset); - } - delete [] speciesIndex, speciesIndex = 0; - - return ((void*) paramPtr); + return; } diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index fb4cda8af9..a6f882347d 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -12,14 +12,45 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: Ryan S. Elliott, - Valeriu Smirichinski, - Ellad Tadmor (U Minn) + Contributing authors: Ryan S. Elliott (UMinn) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Designed for use with the openkim-api-v1.5.0 package and for use with - the kim-api-v1.6.0 (and newer) package + This program is free software; you can redistribute it and/or modify it + under the terms of the GNU General Public License as published by the Free + Software Foundation; either version 2 of the License, or (at your option) + any later version. + + This program is distributed in the hope that it will be useful, but WITHOUT + ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or + FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for + more details. + + You should have received a copy of the GNU General Public License along with + this program; if not, see . + + Linking LAMMPS statically or dynamically with other modules is making a + combined work based on LAMMPS. Thus, the terms and conditions of the GNU + General Public License cover the whole combination. + + In addition, as a special exception, the copyright holders of LAMMPS give + you permission to combine LAMMPS with free software programs or libraries + that are released under the GNU LGPL and with code included in the standard + release of the "kim-api" under the CDDL (or modified versions of such code, + with unchanged license). You may copy and distribute such a system following + the terms of the GNU GPL for LAMMPS and the licenses of the other code + concerned, provided that you include the source code of that other code + when and as the GNU GPL requires distribution of source code. + + Note that people who make modified versions of LAMMPS are not obligated to + grant this special exception for their modified versions; it is their choice + whether to do so. The GNU General Public License gives permission to release + a modified version without this exception; this exception also makes it + possible to release a modified version which carries forward this exception. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Designed for use with the kim-api-v2-2.0.0 (and newer) package ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS @@ -34,6 +65,10 @@ PairStyle(kim,PairKIM) // includes from KIM & LAMMPS class KIM_API_model; #include "pair.h" +extern "C" { +#include "KIM_SimulatorHeaders.h" +} +#include namespace LAMMPS_NS { @@ -48,14 +83,13 @@ namespace LAMMPS_NS { virtual void settings(int, char**); virtual void coeff(int, char**); virtual void init_style(); + virtual void init_list(int id, NeighList *ptr); virtual double init_one(int, int); - virtual void reinit(); virtual int pack_reverse_comm(int, int, double*); virtual void unpack_reverse_comm(int, int*, double*); virtual double memory_usage(); - void *extract(const char *, int &); - private: + protected: // (nearly) all bool flags are not initialized in constructor, but set // explicitly in the indicated function. All other data members are // initialized in constructor @@ -64,12 +98,11 @@ namespace LAMMPS_NS { // values set in settings() char* kim_modelname; - bool print_kim_file; // values set in coeff() // values set in allocate(), called by coeff() - void allocate(); + virtual void allocate(); int* lmps_map_species_to_unique; // values set in coeff(), after calling allocate() @@ -80,74 +113,59 @@ namespace LAMMPS_NS { // values set in set_lmps_flags(), called from init_style() bool lmps_using_newton; bool lmps_using_molecular; - bool lmps_hybrid; // true if running with pair hybrid - bool lmps_support_cluster; // true if running in mode compat. - // with CLUSTER enum unit_sys {REAL, METAL, SI, CGS, ELECTRON}; unit_sys lmps_units; + KIM_LengthUnit lengthUnit; + KIM_EnergyUnit energyUnit; + KIM_ChargeUnit chargeUnit; + KIM_TemperatureUnit temperatureUnit; + KIM_TimeUnit timeUnit; + + KIM_Model * pkim; + KIM_ComputeArguments * pargs; // values set in set_kim_model_has_flags(), called by kim_init() - KIM_API_model* pkim; - bool kim_model_has_energy; - bool kim_model_has_forces; - bool kim_model_has_particleEnergy; - bool kim_model_has_particleVirial; + KIM_SupportStatus kim_model_support_for_energy; + KIM_SupportStatus kim_model_support_for_forces; + KIM_SupportStatus kim_model_support_for_particleEnergy; + KIM_SupportStatus kim_model_support_for_particleVirial; - // values set in kim_init(), after call to string_init(_) + // values set in kim_init() bool kim_init_ok; - bool kim_model_using_half; - bool kim_model_using_cluster; - bool kim_model_using_Rij; - int kim_ind_coordinates; - int kim_ind_numberOfParticles; - int kim_ind_numberContributingParticles; - int kim_ind_numberOfSpecies; - int kim_ind_particleSpecies; - int kim_ind_get_neigh; - int kim_ind_neighObject; - int kim_ind_cutoff; - int kim_ind_energy; - int kim_ind_particleEnergy; - int kim_ind_forces; - int kim_ind_virial; - int kim_ind_particleVirial; + int lmps_local_tot_num_atoms; + double kim_global_influence_distance; // KIM Model cutoff value + int kim_number_of_neighbor_lists; + double const * kim_cutoff_values; + int const * modelWillNotRequestNeighborsOfNoncontributingParticles; + class NeighList ** neighborLists; - // values set in init_style(), after calling pkim->model_init() - bool kim_model_init_ok; + // values set in init_style() bool kim_particle_codes_ok; int *kim_particle_codes; - // values set in set_statics(), called at end of kim_init(), - // then again in set_volatiles(), called in compute() - int lmps_local_tot_num_atoms; - double kim_global_cutoff; // KIM Model cutoff value - // values set in compute() int lmps_maxalloc; // max allocated memory value int* kim_particleSpecies; // array of KIM particle species - double** lmps_force_tmp; // temp storage for f, when running in - // hybrid mode needed to avoid resetting - // f to zero in each object + int* kim_particleContributing; // array of KIM particle contributing int* lmps_stripped_neigh_list; // neighbors of one atom, used when LAMMPS // is in molecular mode - - // values used in get_neigh() - int kim_iterator_position; //get_neigh iterator current position - double *Rij; + int** lmps_stripped_neigh_ptr; // pointer into lists // KIM specific helper functions - void kim_error(int, const char *, int); - void kim_init(); - void kim_free(); - void set_statics(); - void set_volatiles(); - void set_lmps_flags(); - void set_kim_model_has_flags(); - void write_descriptor(char** test_descriptor_string); + virtual void set_contributing(); + virtual void kim_init(); + virtual void kim_free(); + virtual void set_argument_pointers(); + virtual void set_lmps_flags(); + virtual void set_kim_model_has_flags(); + virtual int check_for_routine_compatibility(); // static methods used as callbacks from KIM - static int get_neigh(void** kimmdl, int* mode, int* request, - int* atom, int* numnei, int** nei1atom, - double** pRij); + static int get_neigh( + void const * const dataObject, + int const numberOfCutoffs, double const * const cutoffs, + int const neighborListIndex, int const particleNumber, + int * const numberOfNeighbors, + int const ** const neighborsOfParticle); }; } @@ -156,81 +174,92 @@ namespace LAMMPS_NS { /* ERROR/WARNING messages: -E: Illegal ... command +E: Unable to set KIM particle species codes and/or contributing -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. +A low-level kim-api error has occurred. -E: Unrecognized virial argument in pair_style command +E: KIM Compute returned error -Only two options are supported: LAMMPSvirial and KIMvirial +The KIM model was unable, for some reason, to complete the computation. + +E: 'KIMvirial' or 'LAMMPSvirial' not supported with kim-api-v2. + +"KIMvirial or "LAMMPSvirial" found on the pair_style line. These keys are not supported kim-api-v2. (The virial computation is always performed by LAMMPS.) Please remove these keys, make sure the KIM model you are using supports kim-api-v2, and rerun. + +E: Illegal pair_style command + +Self-explanatory. E: Incorrect args for pair coefficients -Self-explanatory. Check the input script or data file. +Self-explanatory. -E: Invalid args for non-hybrid pair coefficients +E: create_kim_particle_codes: symbol not found: XX -"NULL" is only supported in pair_coeff calls when using pair hybrid +The KIM model specified does not support the atomic species symbol E: PairKIM only works with 3D problems -This is a current limitation. +Self-explanatory. E: All pair coeffs are not set -All pair coefficients must be set in the data file or by the -pair_coeff command before running a simulation. +Self-explanatory. -E: KIM neighbor iterator exceeded range +E: Unable to destroy Compute Arguments Object -This should not happen. It likely indicates a bug -in the KIM implementation of the interatomic potential -where it is requesting neighbors incorrectly. +A low-level kim-api error has occurred. -E: LAMMPS unit_style lj not supported by KIM models +E: KIM ModelCreate failed -Self-explanatory. Check the input script or data file. +The kim-api was not able to create a model object for the specified model. -E: Unknown unit_style +E: KIM Model did not accept the requested unit system -Self-explanatory. Check the input script or data file. +The KIM Model does not support the specified LAMMPS unit system -W: KIM Model does not provide `energy'; Potential energy will be zero +E: KIM ComputeArgumentsCreate failed -UNDOCUMENTED +A low-level kim-api error has occurred. -W: KIM Model does not provide `forces'; Forces will be zero +E: Unable to register KIM pointers -UNDOCUMENTED +A low-level kim-api error has occurred. -W: KIM Model does not provide `particleEnergy'; energy per atom will be zero +E: Unable to set KIM argument pointers -UNDOCUMENTED +A low-level kim-api error has occurred. -W: KIM Model does not provide `particleVirial'; virial per atom will be zero - -UNDOCUMENTED - -E: Test_descriptor_string already allocated - -This is an internal error. Contact the developers. - -U: KIM Model does not provide 'energy'; Potential energy will be zero +E: pair_kim does not support hybrid Self-explanatory. -U: KIM Model does not provide 'forces'; Forces will be zero +E: LAMMPS unit_style lj not suppored by KIM models Self-explanatory. -U: KIM Model does not provide 'particleEnergy'; energy per atom will be zero +E: KIM Model requires unsupported compute argument: XXX + +A low-level kim-api error has occurred. + +W: KIM Model does not provide `partialEnergy'; Potential energy will be zero Self-explanatory. -U: KIM Model does not provide 'particleVirial'; virial per atom will be zero +W: KIM Model does not provide `partialForce'; Forces will be zero Self-explanatory. +W: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero + +Self-explanatory. + +W: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero + +Self-explanatory. + +E: KIM Model requires unsupported compute callback + +A low-level kim-api error has occurred. + */ diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 321fa34ad7..7c465128d8 100755 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -49,6 +49,8 @@ action angle_charmm_kokkos.cpp angle_charmm.cpp action angle_charmm_kokkos.h angle_charmm.h action angle_class2_kokkos.cpp angle_class2.cpp action angle_class2_kokkos.h angle_class2.h +action angle_cosine_kokkos.cpp angle_cosine.cpp +action angle_cosine_kokkos.h angle_cosine.h action angle_harmonic_kokkos.cpp angle_harmonic.cpp action angle_harmonic_kokkos.h angle_harmonic.h action atom_kokkos.cpp diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp index 7a83e0d654..ec2955b28d 100644 --- a/src/KOKKOS/angle_charmm_kokkos.cpp +++ b/src/KOKKOS/angle_charmm_kokkos.cpp @@ -447,7 +447,7 @@ void AngleCharmmKokkos::ev_tally(EV_FLOAT &ev, const int i, const in namespace LAMMPS_NS { template class AngleCharmmKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class AngleCharmmKokkos; #endif } diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp index 289753a3ee..fe5b1895fe 100644 --- a/src/KOKKOS/angle_class2_kokkos.cpp +++ b/src/KOKKOS/angle_class2_kokkos.cpp @@ -598,7 +598,7 @@ void AngleClass2Kokkos::ev_tally(EV_FLOAT &ev, const int i, const in namespace LAMMPS_NS { template class AngleClass2Kokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class AngleClass2Kokkos; #endif } diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp new file mode 100644 index 0000000000..08faa254f4 --- /dev/null +++ b/src/KOKKOS/angle_cosine_kokkos.cpp @@ -0,0 +1,394 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (SNL) +------------------------------------------------------------------------- */ + +#include +#include +#include "angle_cosine_kokkos.h" +#include "atom_kokkos.h" +#include "neighbor_kokkos.h" +#include "domain.h" +#include "comm.h" +#include "force.h" +#include "math_const.h" +#include "memory_kokkos.h" +#include "error.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +template +AngleCosineKokkos::AngleCosineKokkos(LAMMPS *lmp) : AngleCosine(lmp) +{ + atomKK = (AtomKokkos *) atom; + neighborKK = (NeighborKokkos *) neighbor; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +AngleCosineKokkos::~AngleCosineKokkos() +{ + if (!copymode) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->destroy_kokkos(k_vatom,vatom); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void AngleCosineKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (eflag || vflag) ev_setup(eflag,vflag,0); + else evflag = 0; + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memoryKK->destroy_kokkos(k_eatom,eatom); + memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom"); + d_eatom = k_eatom.template view(); + } + if (vflag_atom) { + memoryKK->destroy_kokkos(k_vatom,vatom); + memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom"); + d_vatom = k_vatom.template view(); + } + + //atomKK->sync(execution_space,datamask_read); + k_k.template sync(); + // if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + // else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.template view(); + f = atomKK->k_f.template view(); + neighborKK->k_anglelist.template sync(); + anglelist = neighborKK->k_anglelist.template view(); + int nanglelist = neighborKK->nanglelist; + nlocal = atom->nlocal; + newton_bond = force->newton_bond; + + copymode = 1; + + // loop over neighbors of my atoms + + EV_FLOAT ev; + + if (evflag) { + if (newton_bond) { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nanglelist),*this,ev); + } else { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,nanglelist),*this,ev); + } + } else { + if (newton_bond) { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,nanglelist),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,nanglelist),*this); + } + } + + if (eflag_global) energy += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + copymode = 0; +} + +template +template +KOKKOS_INLINE_FUNCTION +void AngleCosineKokkos::operator()(TagAngleCosineCompute, const int &n, EV_FLOAT& ev) const { + + // The f array is atomic + Kokkos::View > a_f = f; + + const int i1 = anglelist(n,0); + const int i2 = anglelist(n,1); + const int i3 = anglelist(n,2); + const int type = anglelist(n,3); + + // 1st bond + + const F_FLOAT delx1 = x(i1,0) - x(i2,0); + const F_FLOAT dely1 = x(i1,1) - x(i2,1); + const F_FLOAT delz1 = x(i1,2) - x(i2,2); + + const F_FLOAT rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + const F_FLOAT r1 = sqrt(rsq1); + + // 2nd bond + + const F_FLOAT delx2 = x(i3,0) - x(i2,0); + const F_FLOAT dely2 = x(i3,1) - x(i2,1); + const F_FLOAT delz2 = x(i3,2) - x(i2,2); + + const F_FLOAT rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + const F_FLOAT r2 = sqrt(rsq2); + + // c = cosine of angle + + F_FLOAT c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + // force & energy + + F_FLOAT eangle = 0.0; + if (eflag) eangle = d_k[type]*(1.0+c); + + const F_FLOAT a = d_k[type]; + const F_FLOAT a11 = a*c / rsq1; + const F_FLOAT a12 = -a / (r1*r2); + const F_FLOAT a22 = a*c / rsq2; + + F_FLOAT f1[3],f3[3]; + f1[0] = a11*delx1 + a12*delx2; + f1[1] = a11*dely1 + a12*dely2; + f1[2] = a11*delz1 + a12*delz2; + f3[0] = a22*delx2 + a12*delx1; + f3[1] = a22*dely2 + a12*dely1; + f3[2] = a22*delz2 + a12*delz1; + + // apply force to each of 3 atoms + + if (NEWTON_BOND || i1 < nlocal) { + a_f(i1,0) += f1[0]; + a_f(i1,1) += f1[1]; + a_f(i1,2) += f1[2]; + } + + if (NEWTON_BOND || i2 < nlocal) { + a_f(i2,0) -= f1[0] + f3[0]; + a_f(i2,1) -= f1[1] + f3[1]; + a_f(i2,2) -= f1[2] + f3[2]; + } + + if (NEWTON_BOND || i3 < nlocal) { + a_f(i3,0) += f3[0]; + a_f(i3,1) += f3[1]; + a_f(i3,2) += f3[2]; + } + + if (EVFLAG) ev_tally(ev,i1,i2,i3,eangle,f1,f3, + delx1,dely1,delz1,delx2,dely2,delz2); +} + +template +template +KOKKOS_INLINE_FUNCTION +void AngleCosineKokkos::operator()(TagAngleCosineCompute, const int &n) const { + EV_FLOAT ev; + this->template operator()(TagAngleCosineCompute(), n, ev); +} + +/* ---------------------------------------------------------------------- */ + +template +void AngleCosineKokkos::allocate() +{ + AngleCosine::allocate(); + + int n = atom->nangletypes; + k_k = typename ArrayTypes::tdual_ffloat_1d("AngleCosine::k",n+1); + d_k = k_k.template view(); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more types +------------------------------------------------------------------------- */ + +template +void AngleCosineKokkos::coeff(int narg, char **arg) +{ + AngleCosine::coeff(narg, arg); + + int n = atom->nangletypes; + for (int i = 1; i <= n; i++) + k_k.h_view[i] = k[i]; + + k_k.template modify(); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +template +void AngleCosineKokkos::read_restart(FILE *fp) +{ + AngleCosine::read_restart(fp); + + int n = atom->nangletypes; + for (int i = 1; i <= n; i++) + k_k.h_view[i] = k[i]; + + k_k.template modify(); +} + +/* ---------------------------------------------------------------------- + tally energy and virial into global and per-atom accumulators + virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3 +------------------------------------------------------------------------- */ + +template +//template +KOKKOS_INLINE_FUNCTION +void AngleCosineKokkos::ev_tally(EV_FLOAT &ev, const int i, const int j, const int k, + F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3, + const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1, + const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const +{ + E_FLOAT eanglethird; + F_FLOAT v[6]; + + // The eatom and vatom arrays are atomic + Kokkos::View > v_eatom = k_eatom.template view(); + Kokkos::View > v_vatom = k_vatom.template view(); + + if (eflag_either) { + if (eflag_global) { + if (newton_bond) ev.evdwl += eangle; + else { + eanglethird = THIRD*eangle; + + if (i < nlocal) ev.evdwl += eanglethird; + if (j < nlocal) ev.evdwl += eanglethird; + if (k < nlocal) ev.evdwl += eanglethird; + } + } + if (eflag_atom) { + eanglethird = THIRD*eangle; + + if (newton_bond || i < nlocal) v_eatom[i] += eanglethird; + if (newton_bond || j < nlocal) v_eatom[j] += eanglethird; + if (newton_bond || k < nlocal) v_eatom[k] += eanglethird; + } + } + + if (vflag_either) { + v[0] = delx1*f1[0] + delx2*f3[0]; + v[1] = dely1*f1[1] + dely2*f3[1]; + v[2] = delz1*f1[2] + delz2*f3[2]; + v[3] = delx1*f1[1] + delx2*f3[1]; + v[4] = delx1*f1[2] + delx2*f3[2]; + v[5] = dely1*f1[2] + dely2*f3[2]; + + if (vflag_global) { + if (newton_bond) { + ev.v[0] += v[0]; + ev.v[1] += v[1]; + ev.v[2] += v[2]; + ev.v[3] += v[3]; + ev.v[4] += v[4]; + ev.v[5] += v[5]; + } else { + if (i < nlocal) { + ev.v[0] += THIRD*v[0]; + ev.v[1] += THIRD*v[1]; + ev.v[2] += THIRD*v[2]; + ev.v[3] += THIRD*v[3]; + ev.v[4] += THIRD*v[4]; + ev.v[5] += THIRD*v[5]; + } + if (j < nlocal) { + ev.v[0] += THIRD*v[0]; + ev.v[1] += THIRD*v[1]; + ev.v[2] += THIRD*v[2]; + ev.v[3] += THIRD*v[3]; + ev.v[4] += THIRD*v[4]; + ev.v[5] += THIRD*v[5]; + } + if (k < nlocal) { + ev.v[0] += THIRD*v[0]; + + ev.v[1] += THIRD*v[1]; + ev.v[2] += THIRD*v[2]; + ev.v[3] += THIRD*v[3]; + ev.v[4] += THIRD*v[4]; + ev.v[5] += THIRD*v[5]; + } + } + } + + if (vflag_atom) { + if (newton_bond || i < nlocal) { + v_vatom(i,0) += THIRD*v[0]; + v_vatom(i,1) += THIRD*v[1]; + v_vatom(i,2) += THIRD*v[2]; + v_vatom(i,3) += THIRD*v[3]; + v_vatom(i,4) += THIRD*v[4]; + v_vatom(i,5) += THIRD*v[5]; + } + if (newton_bond || j < nlocal) { + v_vatom(j,0) += THIRD*v[0]; + v_vatom(j,1) += THIRD*v[1]; + v_vatom(j,2) += THIRD*v[2]; + v_vatom(j,3) += THIRD*v[3]; + v_vatom(j,4) += THIRD*v[4]; + v_vatom(j,5) += THIRD*v[5]; + } + if (newton_bond || k < nlocal) { + v_vatom(k,0) += THIRD*v[0]; + v_vatom(k,1) += THIRD*v[1]; + v_vatom(k,2) += THIRD*v[2]; + v_vatom(k,3) += THIRD*v[3]; + v_vatom(k,4) += THIRD*v[4]; + v_vatom(k,5) += THIRD*v[5]; + + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class AngleCosineKokkos; +#ifdef KOKKOS_ENABLE_CUDA +template class AngleCosineKokkos; +#endif +} + diff --git a/src/KOKKOS/angle_cosine_kokkos.h b/src/KOKKOS/angle_cosine_kokkos.h new file mode 100644 index 0000000000..8ea6719814 --- /dev/null +++ b/src/KOKKOS/angle_cosine_kokkos.h @@ -0,0 +1,90 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ANGLE_CLASS + +AngleStyle(cosine/kk,AngleCosineKokkos) +AngleStyle(cosine/kk/device,AngleCosineKokkos) +AngleStyle(cosine/kk/host,AngleCosineKokkos) + +#else + +#ifndef LMP_ANGLE_COSINE_KOKKOS_H +#define LMP_ANGLE_COSINE_KOKKOS_H + +#include "angle_cosine.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +struct TagAngleCosineCompute{}; + +template +class AngleCosineKokkos : public AngleCosine { + + public: + typedef DeviceType device_type; + typedef EV_FLOAT value_type; + + AngleCosineKokkos(class LAMMPS *); + virtual ~AngleCosineKokkos(); + void compute(int, int); + void coeff(int, char **); + void read_restart(FILE *); + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagAngleCosineCompute, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagAngleCosineCompute, const int&) const; + + //template + KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k, + F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3, + const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1, + const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const; + + protected: + + class NeighborKokkos *neighborKK; + + typename ArrayTypes::t_x_array_randomread x; + typename ArrayTypes::t_f_array f; + typename ArrayTypes::t_int_2d anglelist; + + typename ArrayTypes::tdual_efloat_1d k_eatom; + typename ArrayTypes::tdual_virial_array k_vatom; + typename ArrayTypes::t_efloat_1d d_eatom; + typename ArrayTypes::t_virial_array d_vatom; + + int nlocal,newton_bond; + int eflag,vflag; + + typename ArrayTypes::tdual_ffloat_1d k_k; + typename ArrayTypes::t_ffloat_1d d_k; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp index 250397c8e3..8cdab2063a 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.cpp +++ b/src/KOKKOS/angle_harmonic_kokkos.cpp @@ -405,7 +405,7 @@ void AngleHarmonicKokkos::ev_tally(EV_FLOAT &ev, const int i, const namespace LAMMPS_NS { template class AngleHarmonicKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class AngleHarmonicKokkos; #endif } diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h index efe55c47ad..58f21b9cd4 100644 --- a/src/KOKKOS/atom_vec_kokkos.h +++ b/src/KOKKOS/atom_vec_kokkos.h @@ -125,7 +125,7 @@ class AtomVecKokkos : public AtomVec { size_t buffer_size; void* buffer; - #ifdef KOKKOS_HAVE_CUDA + #ifdef KOKKOS_ENABLE_CUDA template Kokkos::View::type, Kokkos::MemoryTraits > mirror_type; if (buffer_size == 0) { - buffer = Kokkos::kokkos_malloc(src.capacity()); - buffer_size = src.capacity(); - } else if (buffer_size < src.capacity()) { - buffer = Kokkos::kokkos_realloc(buffer,src.capacity()); - buffer_size = src.capacity(); + buffer = Kokkos::kokkos_malloc(src.span()); + buffer_size = src.span(); + } else if (buffer_size < src.span()) { + buffer = Kokkos::kokkos_realloc(buffer,src.span()); + buffer_size = src.span(); } return mirror_type( buffer , src.extent(0) , @@ -157,7 +157,7 @@ class AtomVecKokkos : public AtomVec { } template - void perform_async_copy(const ViewType& src, unsigned int space) { + void perform_async_copy(ViewType& src, unsigned int space) { typedef Kokkos::View::type, Kokkos::MemoryTraits > mirror_type; if (buffer_size == 0) { - buffer = Kokkos::kokkos_malloc(src.capacity()*sizeof(typename ViewType::value_type)); - buffer_size = src.capacity(); - } else if (buffer_size < src.capacity()) { - buffer = Kokkos::kokkos_realloc(buffer,src.capacity()*sizeof(typename ViewType::value_type)); - buffer_size = src.capacity(); + buffer = Kokkos::kokkos_malloc(src.span()*sizeof(typename ViewType::value_type)); + buffer_size = src.span(); + } else if (buffer_size < src.span()) { + buffer = Kokkos::kokkos_realloc(buffer,src.span()*sizeof(typename ViewType::value_type)); + buffer_size = src.span(); } mirror_type tmp_view( (typename ViewType::value_type*)buffer , src.extent(0) , @@ -183,11 +183,11 @@ class AtomVecKokkos : public AtomVec { if(space == Device) { Kokkos::deep_copy(LMPHostType(),tmp_view,src.h_view), Kokkos::deep_copy(LMPHostType(),src.d_view,tmp_view); - src.modified_device() = src.modified_host(); + src.clear_sync_state(); } else { Kokkos::deep_copy(LMPHostType(),tmp_view,src.d_view), Kokkos::deep_copy(LMPHostType(),src.h_view,tmp_view); - src.modified_device() = src.modified_host(); + src.clear_sync_state(); } } #else diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp index cb625f06c1..d84b3d390c 100644 --- a/src/KOKKOS/bond_class2_kokkos.cpp +++ b/src/KOKKOS/bond_class2_kokkos.cpp @@ -366,7 +366,7 @@ void BondClass2Kokkos::ev_tally(EV_FLOAT &ev, const int &i, const in namespace LAMMPS_NS { template class BondClass2Kokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class BondClass2Kokkos; #endif } diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index 4342223f7e..d37943ba82 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -401,7 +401,7 @@ void BondFENEKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int namespace LAMMPS_NS { template class BondFENEKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class BondFENEKokkos; #endif } diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp index 35b957ffd3..6cdd4fe856 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.cpp +++ b/src/KOKKOS/bond_harmonic_kokkos.cpp @@ -340,7 +340,7 @@ void BondHarmonicKokkos::ev_tally(EV_FLOAT &ev, const int &i, const namespace LAMMPS_NS { template class BondHarmonicKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class BondHarmonicKokkos; #endif } diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp index d94c6e76b5..7b76f54f57 100644 --- a/src/KOKKOS/compute_temp_kokkos.cpp +++ b/src/KOKKOS/compute_temp_kokkos.cpp @@ -153,7 +153,7 @@ void ComputeTempKokkos::operator()(TagComputeTempVector, cons namespace LAMMPS_NS { template class ComputeTempKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class ComputeTempKokkos; #endif } diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index 9e25dda894..3931309dc1 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -786,7 +786,7 @@ void DihedralCharmmKokkos::ev_tally(EVM_FLOAT &evm, const int i, con namespace LAMMPS_NS { template class DihedralCharmmKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class DihedralCharmmKokkos; #endif } diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp index de1d9c5458..c7db07a6cb 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.cpp +++ b/src/KOKKOS/dihedral_class2_kokkos.cpp @@ -1127,7 +1127,7 @@ void DihedralClass2Kokkos::ev_tally(EV_FLOAT &ev, const int i1, cons namespace LAMMPS_NS { template class DihedralClass2Kokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class DihedralClass2Kokkos; #endif } diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp index 3f34c2f5f3..9d01cf1a54 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.cpp +++ b/src/KOKKOS/dihedral_opls_kokkos.cpp @@ -536,7 +536,7 @@ void DihedralOPLSKokkos::ev_tally(EV_FLOAT &ev, const int i1, const namespace LAMMPS_NS { template class DihedralOPLSKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class DihedralOPLSKokkos; #endif } diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index b12c6a476e..d092cb4802 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -90,7 +90,7 @@ void FixDPDenergyKokkos::final_integrate() namespace LAMMPS_NS { template class FixDPDenergyKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixDPDenergyKokkos; #endif } diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp index 26075b269c..346e440f55 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.cpp +++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp @@ -56,13 +56,13 @@ void FixEnforce2DKokkos::post_force(int vflag) v = atomKK->k_v.view(); f = atomKK->k_f.view(); - if( atomKK->omega_flag ) + if (atomKK->omega_flag) omega = atomKK->k_omega.view(); - if( atomKK->angmom_flag ) + if (atomKK->angmom_flag) angmom = atomKK->k_angmom.view(); - if( atomKK->torque_flag ) + if (atomKK->torque_flag) torque = atomKK->k_torque.view(); @@ -72,9 +72,9 @@ void FixEnforce2DKokkos::post_force(int vflag) if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst; int flag_mask = 0; - if( atomKK->omega_flag ) flag_mask |= 1; - if( atomKK->angmom_flag ) flag_mask |= 2; - if( atomKK->torque_flag ) flag_mask |= 4; + if (atomKK->omega_flag) flag_mask |= 1; + if (atomKK->angmom_flag) flag_mask |= 2; + if (atomKK->torque_flag) flag_mask |= 4; copymode = 1; switch( flag_mask ){ @@ -162,7 +162,7 @@ void FixEnforce2DKokkos::post_force_item( int i ) const namespace LAMMPS_NS { template class FixEnforce2DKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixEnforce2DKokkos; #endif } diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 39f612ec46..2f730d1193 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -563,7 +563,7 @@ void FixEOStableRXKokkos::create_kokkos_tables() namespace LAMMPS_NS { template class FixEOStableRXKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixEOStableRXKokkos; #endif } diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp index ccf7c7ff85..fb0c3841e6 100644 --- a/src/KOKKOS/fix_freeze_kokkos.cpp +++ b/src/KOKKOS/fix_freeze_kokkos.cpp @@ -118,7 +118,7 @@ void FixFreezeKokkos::operator()(const int i, OriginalForce &origina namespace LAMMPS_NS { template class FixFreezeKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixFreezeKokkos; #endif } diff --git a/src/KOKKOS/fix_gravity_kokkos.cpp b/src/KOKKOS/fix_gravity_kokkos.cpp index 2aff7af56c..5d3b4f62fb 100644 --- a/src/KOKKOS/fix_gravity_kokkos.cpp +++ b/src/KOKKOS/fix_gravity_kokkos.cpp @@ -115,7 +115,7 @@ void FixGravityKokkos::operator()(TagFixGravityMass, const int i, do namespace LAMMPS_NS { template class FixGravityKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixGravityKokkos; #endif } diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp index 8c403d3325..0947fee693 100644 --- a/src/KOKKOS/fix_langevin_kokkos.cpp +++ b/src/KOKKOS/fix_langevin_kokkos.cpp @@ -195,8 +195,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else{ + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -204,8 +203,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -214,8 +212,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -223,8 +220,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else{ + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -234,8 +230,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -243,8 +238,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -253,8 +247,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -262,8 +255,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -274,8 +266,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -283,8 +274,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -293,8 +283,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -302,8 +291,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -313,8 +301,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -322,8 +309,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -332,8 +318,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -341,8 +326,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -354,8 +338,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -363,8 +346,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -373,8 +355,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -382,8 +363,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -393,8 +373,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -402,8 +381,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -412,8 +390,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -421,8 +398,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -433,8 +409,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -442,8 +417,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -452,8 +426,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -461,8 +434,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -472,8 +444,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -481,8 +452,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -491,8 +461,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -500,8 +469,7 @@ void FixLangevinKokkos::post_force(int vflag) if (zeroflag) { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); - } - else { + } else { FixLangevinKokkosPostForceFunctor post_functor(this); Kokkos::parallel_for(nlocal,post_functor); } @@ -578,7 +546,7 @@ FSUM FixLangevinKokkos::post_force_item(int i) const if (v(i,0) == 0.0) fran[0] = 0.0; if (v(i,1) == 0.0) fran[1] = 0.0; if (v(i,2) == 0.0) fran[2] = 0.0; - }else{ + } else { fdrag[0] = gamma1*v(i,0); fdrag[1] = gamma1*v(i,1); fdrag[2] = gamma1*v(i,2); @@ -806,7 +774,7 @@ void FixLangevinKokkos::cleanup_copy() namespace LAMMPS_NS { template class FixLangevinKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixLangevinKokkos; #endif } diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp index 493dffc3d9..38500531ca 100644 --- a/src/KOKKOS/fix_momentum_kokkos.cpp +++ b/src/KOKKOS/fix_momentum_kokkos.cpp @@ -199,7 +199,7 @@ void FixMomentumKokkos::end_of_step() namespace LAMMPS_NS { template class FixMomentumKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixMomentumKokkos; #endif } diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp index ea0bd138f4..5f53950fe6 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.cpp +++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp @@ -329,7 +329,7 @@ int FixNeighHistoryKokkos::unpack_exchange(int nlocal, double *buf) namespace LAMMPS_NS { template class FixNeighHistoryKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixNeighHistoryKokkos; #endif } diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index 42d421e92e..ba6e8919ea 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -269,7 +269,10 @@ void FixNHKokkos::final_integrate() //atomKK->sync(pressure->execution_space,pressure->datamask_read); //atomKK->modified(pressure->execution_space,pressure->datamask_modify); if (pstyle == ISO) pressure->compute_scalar(); - else pressure->compute_vector(); + else { + temperature->compute_vector(); + pressure->compute_vector(); + } couple(); pressure->addstep(update->ntimestep+1); } @@ -730,7 +733,7 @@ void FixNHKokkos::pre_exchange() namespace LAMMPS_NS { template class FixNHKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixNHKokkos; #endif } diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp index ed825ad9ee..c5072e6ae9 100644 --- a/src/KOKKOS/fix_nph_kokkos.cpp +++ b/src/KOKKOS/fix_nph_kokkos.cpp @@ -71,7 +71,7 @@ FixNPHKokkos::FixNPHKokkos(LAMMPS *lmp, int narg, char **arg) : namespace LAMMPS_NS { template class FixNPHKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixNPHKokkos; #endif } diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp index b33e733aee..c488c8e4f3 100644 --- a/src/KOKKOS/fix_npt_kokkos.cpp +++ b/src/KOKKOS/fix_npt_kokkos.cpp @@ -71,7 +71,7 @@ FixNPTKokkos::FixNPTKokkos(LAMMPS *lmp, int narg, char **arg) : namespace LAMMPS_NS { template class FixNPTKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixNPTKokkos; #endif } diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp index 621f16f420..052bf411d6 100644 --- a/src/KOKKOS/fix_nve_kokkos.cpp +++ b/src/KOKKOS/fix_nve_kokkos.cpp @@ -172,7 +172,7 @@ void FixNVEKokkos::cleanup_copy() namespace LAMMPS_NS { template class FixNVEKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixNVEKokkos; #endif } diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp index 9c408d0630..95945a858f 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp +++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp @@ -149,7 +149,7 @@ void FixNVESphereKokkos::final_integrate_item(const int i) const namespace LAMMPS_NS { template class FixNVESphereKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixNVESphereKokkos; #endif } diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp index 8b2d936274..4db42a62fb 100644 --- a/src/KOKKOS/fix_nvt_kokkos.cpp +++ b/src/KOKKOS/fix_nvt_kokkos.cpp @@ -52,7 +52,7 @@ FixNVTKokkos::FixNVTKokkos(LAMMPS *lmp, int narg, char **arg) : namespace LAMMPS_NS { template class FixNVTKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixNVTKokkos; #endif } diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index 578afd2077..9969ab7257 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -1115,7 +1115,7 @@ int FixQEqReaxKokkos::pack_forward_comm(int n, int *list, double *bu { int m; - if( pack_flag == 1) + if (pack_flag == 1) for(m = 0; m < n; m++) buf[m] = h_d[list[m]]; else if( pack_flag == 2 ) for(m = 0; m < n; m++) buf[m] = h_s[list[m]]; @@ -1134,7 +1134,7 @@ void FixQEqReaxKokkos::unpack_forward_comm(int n, int first, double { int i, m; - if( pack_flag == 1) + if (pack_flag == 1) for(m = 0, i = first; m < n; m++, i++) h_d[i] = buf[m]; else if( pack_flag == 2) for(m = 0, i = first; m < n; m++, i++) h_s[i] = buf[m]; @@ -1266,7 +1266,7 @@ int FixQEqReaxKokkos::unpack_exchange(int nlocal, double *buf) namespace LAMMPS_NS { template class FixQEqReaxKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixQEqReaxKokkos; #endif } diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index f636f6454d..80333e1e9b 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -2276,7 +2276,7 @@ void FixRxKokkos::unpack_reverse_comm(int n, int *list, double *buf) namespace LAMMPS_NS { template class FixRxKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixRxKokkos; #endif } diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index 5150c71249..5d15b88d76 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -184,7 +184,7 @@ void FixSetForceKokkos::operator()(TagFixSetForceNonConstant, const namespace LAMMPS_NS { template class FixSetForceKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixSetForceKokkos; #endif } diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 99e51ebe38..968f877abd 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -808,7 +808,7 @@ double FixShardlowKokkos::memory_usage() namespace LAMMPS_NS { template class FixShardlowKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixShardlowKokkos; #endif } diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index 3aaa45f8a8..5dbb054175 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -98,7 +98,7 @@ void FixWallLJ93Kokkos::wall_particle_item(int i, value_type ewall) namespace LAMMPS_NS { template class FixWallLJ93Kokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixWallLJ93Kokkos; #endif } diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp index 2516ac6577..75a5c1a81e 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp +++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp @@ -107,7 +107,7 @@ void FixWallReflectKokkos::operator()(TagFixWallReflectPostIntegrate namespace LAMMPS_NS { template class FixWallReflectKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class FixWallReflectKokkos; #endif } diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp index 64a9d6992f..14b84a5733 100644 --- a/src/KOKKOS/gridcomm_kokkos.cpp +++ b/src/KOKKOS/gridcomm_kokkos.cpp @@ -652,7 +652,7 @@ double GridCommKokkos::memory_usage() namespace LAMMPS_NS { template class GridCommKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class GridCommKokkos; #endif } diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp index 2a7e8076d4..e3af52b494 100644 --- a/src/KOKKOS/improper_class2_kokkos.cpp +++ b/src/KOKKOS/improper_class2_kokkos.cpp @@ -1134,7 +1134,7 @@ void ImproperClass2Kokkos::ev_tally(EV_FLOAT &ev, const int i1, cons namespace LAMMPS_NS { template class ImproperClass2Kokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class ImproperClass2Kokkos; #endif } diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp index b364d0b0c7..4d41f3ef48 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.cpp +++ b/src/KOKKOS/improper_harmonic_kokkos.cpp @@ -484,7 +484,7 @@ void ImproperHarmonicKokkos::ev_tally(EV_FLOAT &ev, const int i1, co namespace LAMMPS_NS { template class ImproperHarmonicKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class ImproperHarmonicKokkos; #endif } diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 9973b5a688..295fddc6e7 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -26,7 +26,7 @@ #include "error.h" #include "memory_kokkos.h" -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA // for detecting GPU-direct support: // the function int have_gpu_direct() @@ -55,7 +55,7 @@ GPU_DIRECT_UNKNOWN GPU_DIRECT_UNKNOWN #endif -#endif // KOKKOS_HAVE_CUDA +#endif // KOKKOS_ENABLE_CUDA using namespace LAMMPS_NS; @@ -92,7 +92,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) } else if (strcmp(arg[iarg],"g") == 0 || strcmp(arg[iarg],"gpus") == 0) { -#ifndef KOKKOS_HAVE_CUDA +#ifndef KOKKOS_ENABLE_CUDA error->all(FLERR,"GPUs are requested but Kokkos has not been compiled for CUDA"); #endif if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args"); @@ -142,7 +142,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) if (logfile) fprintf(logfile," will use up to %d GPU(s) per node\n",ngpu); } -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA if (ngpu <= 0) error->all(FLERR,"Kokkos has been compiled for CUDA but no GPUs are requested"); @@ -166,7 +166,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) } #endif -#ifndef KOKKOS_HAVE_SERIAL +#ifndef KOKKOS_ENABLE_SERIAL if (num_threads == 1) error->warning(FLERR,"When using a single thread, the Kokkos Serial backend " "(i.e. Makefile.kokkos_mpi_only) gives better performance " diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index b88c92ff73..ff96684edc 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -24,7 +24,7 @@ enum{FULL=1u,HALFTHREAD=2u,HALF=4u,N2=8u}; -#if defined(KOKKOS_HAVE_CXX11) +#if defined(KOKKOS_ENABLE_CXX11) #undef ISFINITE #define ISFINITE(x) std::isfinite(x) #endif @@ -201,7 +201,7 @@ template<> struct ExecutionSpaceFromDevice { static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Host; }; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template<> struct ExecutionSpaceFromDevice { static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Device; @@ -776,7 +776,7 @@ typedef tdual_int_64::t_dev_um t_int_64_um; }; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template <> struct ArrayTypes { @@ -1074,7 +1074,7 @@ void memset_kokkos (ViewType &view) { #ifndef KOKKOS_USING_DEPRECATED_VIEW Kokkos::parallel_for(view.span()*sizeof(typename ViewType::value_type)/4, f); #else - Kokkos::parallel_for(view.capacity()*sizeof(typename ViewType::value_type)/4, f); + Kokkos::parallel_for(view.span()*sizeof(typename ViewType::value_type)/4, f); #endif ViewType::execution_space::fence(); } @@ -1087,12 +1087,12 @@ struct params_lj_coul { F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset; }; -#if defined(KOKKOS_HAVE_CXX11) +#if defined(KOKKOS_ENABLE_CXX11) #undef ISFINITE #define ISFINITE(x) std::isfinite(x) #endif -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA #define LAMMPS_LAMBDA [=] __device__ #else #define LAMMPS_LAMBDA [=] diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp index c35c349675..090519a5a8 100644 --- a/src/KOKKOS/nbin_kokkos.cpp +++ b/src/KOKKOS/nbin_kokkos.cpp @@ -146,7 +146,7 @@ void NBinKokkos::binatomsItem(const int &i) const namespace LAMMPS_NS { template class NBinKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class NBinKokkos; #endif } diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index d040ee2c83..ecf0e08535 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -301,7 +301,7 @@ void NBinSSAKokkos::sortBin( namespace LAMMPS_NS { template class NBinSSAKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class NBinSSAKokkos; #endif } diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index 615dc94ee2..05a6fd605c 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -1301,7 +1301,7 @@ void NeighBondKokkos::update_domain_variables() namespace LAMMPS_NS { template class NeighBondKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class NeighBondKokkos; #endif } diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index 93cf0af937..1c78fe3a68 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -53,7 +53,7 @@ void NeighListKokkos::grow(int nmax) namespace LAMMPS_NS { template class NeighListKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class NeighListKokkos; #endif } diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp index 8702816033..7dde05745c 100644 --- a/src/KOKKOS/npair_copy_kokkos.cpp +++ b/src/KOKKOS/npair_copy_kokkos.cpp @@ -53,7 +53,7 @@ void NPairCopyKokkos::build(NeighList *list) namespace LAMMPS_NS { template class NPairCopyKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class NPairCopyKokkos; #endif } diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp index 67481985da..cc8f663ef2 100644 --- a/src/KOKKOS/npair_halffull_kokkos.cpp +++ b/src/KOKKOS/npair_halffull_kokkos.cpp @@ -121,7 +121,7 @@ void NPairHalffullKokkos::operator()(TagNPairHalffullCompute, namespace LAMMPS_NS { template class NPairHalffullKokkos; template class NPairHalffullKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class NPairHalffullKokkos; template class NPairHalffullKokkos; #endif diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 6f75e6cabc..5e1b7b0414 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -187,7 +187,7 @@ void NPairKokkos::build(NeighList *list_) Kokkos::deep_copy(data.resize, data.h_resize); Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs); -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA #define BINS_PER_BLOCK 2 const int factor = atoms_per_bin<64?2:1; Kokkos::TeamPolicy config((mbins+factor-1)/factor,atoms_per_bin*factor); @@ -202,7 +202,7 @@ void NPairKokkos::build(NeighList *list_) if (newton_pair) { if (SIZE) { NPairKokkosBuildFunctorSize f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA if (ExecutionSpaceFromDevice::space == Device) Kokkos::parallel_for(config, f); else @@ -212,7 +212,7 @@ void NPairKokkos::build(NeighList *list_) #endif } else { NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA if (ExecutionSpaceFromDevice::space == Device) Kokkos::parallel_for(config, f); else @@ -224,7 +224,7 @@ void NPairKokkos::build(NeighList *list_) } else { if (SIZE) { NPairKokkosBuildFunctorSize f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA if (ExecutionSpaceFromDevice::space == Device) Kokkos::parallel_for(config, f); else @@ -234,7 +234,7 @@ void NPairKokkos::build(NeighList *list_) #endif } else { NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA if (ExecutionSpaceFromDevice::space == Device) Kokkos::parallel_for(config, f); else @@ -383,7 +383,7 @@ void NeighborKokkosExecute:: if (which == 0){ if(n:: if (which == 0){ if(n:: /* ---------------------------------------------------------------------- */ -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA extern __shared__ X_FLOAT sharedmem[]; /* ---------------------------------------------------------------------- */ @@ -567,7 +567,7 @@ void NeighborKokkosExecute::build_ItemCuda(typename Kokkos::TeamPoli if (which == 0){ if(n::build_ItemCuda(typename Kokkos::TeamPoli if (which == 0){ if(n:: if (which == 0){ if(n:: /* ---------------------------------------------------------------------- */ -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template template __device__ inline void NeighborKokkosExecute::build_ItemSizeCuda(typename Kokkos::TeamPolicy::member_type dev) const @@ -1093,7 +1093,7 @@ template class NPairKokkos; template class NPairKokkos; template class NPairKokkos; template class NPairKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class NPairKokkos; template class NPairKokkos; template class NPairKokkos; diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 970e40c9fc..62138bd524 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -311,7 +311,7 @@ class NeighborKokkosExecute KOKKOS_FUNCTION void build_ItemSize(const int &i) const; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template __device__ inline void build_ItemCuda(typename Kokkos::TeamPolicy::member_type dev) const; @@ -388,7 +388,7 @@ struct NPairKokkosBuildFunctor { void operator() (const int & i) const { c.template build_Item(i); } -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA __device__ inline void operator() (typename Kokkos::TeamPolicy::member_type dev) const { @@ -449,7 +449,7 @@ struct NPairKokkosBuildFunctorSize { c.template build_ItemSize(i); } -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA __device__ inline void operator() (typename Kokkos::TeamPolicy::member_type dev) const { c.template build_ItemSizeCuda(dev); diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp index c537afaa6b..e614e624c9 100644 --- a/src/KOKKOS/npair_skip_kokkos.cpp +++ b/src/KOKKOS/npair_skip_kokkos.cpp @@ -151,7 +151,7 @@ void NPairSkipKokkos::operator()(TagNPairSkipCountLocal, const int & namespace LAMMPS_NS { template class NPairSkipKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class NPairSkipKokkos; #endif } diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index ba941b8e54..5234c4e6d2 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -588,7 +588,7 @@ void NPairSSAKokkosExecute::build_locals_onePhase(const bool firstTr if (which == 0){ if(n::build_ghosts_onePhase(int workPhase) con if (which == 0){ if(n::build_ghosts_onePhase(int workPhase) con namespace LAMMPS_NS { template class NPairSSAKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class NPairSSAKokkos; #endif } diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index 9c12d2c978..18d09965be 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -360,7 +360,7 @@ double PairBuckCoulCutKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairBuckCoulCutKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairBuckCoulCutKokkos; #endif } diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index 4978d3d7fc..0b44a83ebb 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -522,7 +522,7 @@ double PairBuckCoulLongKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairBuckCoulLongKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairBuckCoulLongKokkos; #endif } diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index 8785700186..999aefe4c3 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -274,7 +274,7 @@ double PairBuckKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairBuckKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairBuckKokkos; #endif } diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index b6e36d4f0d..7d29adc625 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -280,7 +280,7 @@ double PairCoulCutKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairCoulCutKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairCoulCutKokkos; #endif } diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index 5d15be7d76..3de83b5bc4 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -323,7 +323,7 @@ double PairCoulDebyeKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairCoulDebyeKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairCoulDebyeKokkos; #endif } diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index a714f665f7..7d03ee4968 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -422,7 +422,7 @@ int PairCoulDSFKokkos::sbmask(const int& j) const { namespace LAMMPS_NS { template class PairCoulDSFKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairCoulDSFKokkos; #endif } diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index 1e8c6c5f4e..73b9521da0 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -471,7 +471,7 @@ double PairCoulLongKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairCoulLongKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairCoulLongKokkos; #endif } diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index 2bff824c3d..fe9c581cc1 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -424,7 +424,7 @@ int PairCoulWolfKokkos::sbmask(const int& j) const { namespace LAMMPS_NS { template class PairCoulWolfKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairCoulWolfKokkos; #endif } diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 3282c9da1e..d2fcc81ea4 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -795,7 +795,7 @@ int PairDPDfdtEnergyKokkos::sbmask(const int& j) const { namespace LAMMPS_NS { template class PairDPDfdtEnergyKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairDPDfdtEnergyKokkos; #endif } diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index e198ddb85a..6039282141 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -1199,7 +1199,7 @@ void PairEAMAlloyKokkos::file2array_alloy() namespace LAMMPS_NS { template class PairEAMAlloyKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairEAMAlloyKokkos; #endif } diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index f5e4445db3..81d9ba8326 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -1208,7 +1208,7 @@ void PairEAMFSKokkos::file2array_fs() namespace LAMMPS_NS { template class PairEAMFSKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairEAMFSKokkos; #endif } diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index 6ef3d99ac3..22383f57c5 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -899,7 +899,7 @@ void PairEAMKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int & namespace LAMMPS_NS { template class PairEAMKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairEAMKokkos; #endif } diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index f38feea5f4..df24a5f4c7 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -232,7 +232,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) } else Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); #else int errorFlag = 0; @@ -277,7 +277,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) EV_FLOAT ev; -#ifdef KOKKOS_HAVE_CUDA // Use atomics +#ifdef KOKKOS_ENABLE_CUDA // Use atomics if (neighflag == HALF) { if (newton_pair) { @@ -814,7 +814,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics unique_token_type; unique_token_type unique_token; @@ -1156,7 +1156,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics::vectorized_operator(const int &ii, EV_FLOAT& Kokkos::View::value> > a_uCGnew = uCGnew; int tid = 0; -#ifndef KOKKOS_HAVE_CUDA +#ifndef KOKKOS_ENABLE_CUDA typedef Kokkos::Experimental::UniqueToken< DeviceType, Kokkos::Experimental::UniqueTokenScope::Global> unique_token_type; unique_token_type unique_token; @@ -1623,7 +1623,7 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& t_uCGnew(tid,i) += uCGnew_i; } -#ifndef KOKKOS_HAVE_CUDA +#ifndef KOKKOS_ENABLE_CUDA unique_token.release(tid); #endif } @@ -2128,7 +2128,7 @@ void partition_range( const int begin, const int end, int &thread_begin, int &th /* ---------------------------------------------------------------------- */ -#ifndef KOKKOS_HAVE_CUDA +#ifndef KOKKOS_ENABLE_CUDA template template void PairExp6rxKokkos::getMixingWeightsVect(const int np_total, int errorFlag, @@ -2654,7 +2654,7 @@ int PairExp6rxKokkos::sbmask(const int& j) const { namespace LAMMPS_NS { template class PairExp6rxKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairExp6rxKokkos; #endif } diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp index 09e6c709a4..189407b541 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp @@ -581,7 +581,7 @@ void PairGranHookeHistoryKokkos::ev_tally_xyz_atom(EV_FLOAT &ev, int namespace LAMMPS_NS { template class PairGranHookeHistoryKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairGranHookeHistoryKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index d0d290d1f1..ce7df2bec1 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -528,7 +528,7 @@ double PairLJCharmmCoulCharmmImplicitKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJCharmmCoulCharmmImplicitKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJCharmmCoulCharmmImplicitKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index 2203dfa2a0..b31282e595 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -529,7 +529,7 @@ double PairLJCharmmCoulCharmmKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJCharmmCoulCharmmKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJCharmmCoulCharmmKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index e1ecfbac3c..5d8a202aa4 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -536,7 +536,7 @@ double PairLJCharmmCoulLongKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJCharmmCoulLongKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJCharmmCoulLongKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index abd0183e21..6eb3028101 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -364,7 +364,7 @@ double PairLJClass2CoulCutKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJClass2CoulCutKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJClass2CoulCutKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 5f850689d4..a388694876 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -517,7 +517,7 @@ double PairLJClass2CoulLongKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJClass2CoulLongKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJClass2CoulLongKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index 063753f1f8..33d1477443 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -292,7 +292,7 @@ double PairLJClass2Kokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJClass2Kokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJClass2Kokkos; #endif } diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index a2067f8cf9..6001fabbed 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -357,7 +357,7 @@ double PairLJCutCoulCutKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJCutCoulCutKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJCutCoulCutKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index 277f1f658c..10923bc5da 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -386,7 +386,7 @@ double PairLJCutCoulDebyeKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJCutCoulDebyeKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJCutCoulDebyeKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index 165bd97276..47aa2ea7cc 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -377,7 +377,7 @@ double PairLJCutCoulDSFKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJCutCoulDSFKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJCutCoulDSFKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index d02e83eb11..fa36cb1866 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -515,7 +515,7 @@ double PairLJCutCoulLongKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJCutCoulLongKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJCutCoulLongKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index daaab8d29e..9b0ff902af 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -289,7 +289,7 @@ double PairLJCutKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJCutKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJCutKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index 55c8b200ef..3b8b9343d8 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -297,7 +297,7 @@ double PairLJExpandKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJExpandKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJExpandKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index b7fb5acccb..d06ad9b44e 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -516,7 +516,7 @@ double PairLJGromacsCoulGromacsKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJGromacsCoulGromacsKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJGromacsCoulGromacsKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp index 5d2725ccdd..d447846333 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp @@ -348,7 +348,7 @@ double PairLJGromacsKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJGromacsKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJGromacsKokkos; #endif } diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp index 8f719582fa..990e464341 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp +++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp @@ -326,7 +326,7 @@ double PairLJSDKKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairLJSDKKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairLJSDKKokkos; #endif } diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index 97c5f9be84..ab5eb817a1 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -303,7 +303,7 @@ double PairMorseKokkos::init_one(int i, int j) namespace LAMMPS_NS { template class PairMorseKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairMorseKokkos; #endif } diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index a6af26cb0f..5f19d73dfa 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -993,7 +993,7 @@ void PairMultiLucyRXKokkos::settings(int narg, char **arg) namespace LAMMPS_NS { template class PairMultiLucyRXKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairMultiLucyRXKokkos; #endif } diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index fc4298bf6d..56d2ebd8aa 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -530,9 +530,7 @@ int PairReaxCKokkos::Init_Lookup_Tables() Natural_Cubic_Spline( &h[1], &fCEclmb[1], &(LR[i][j].CEclmb[1]), control->tabulate+1, world ); - }// else{ - // LR[i][j].n = 0; - //}// + } } free(h); free(fh); @@ -556,7 +554,7 @@ void PairReaxCKokkos::Deallocate_Lookup_Tables() for( i = 0; i <= ntypes; ++i ) { for( j = i; j <= ntypes; ++j ) - if( LR[i][j].n ) { + if (LR[i][j].n) { sfree( LR[i][j].y, "LR[i,j].y" ); sfree( LR[i][j].H, "LR[i,j].H" ); sfree( LR[i][j].vdW, "LR[i,j].vdW" ); @@ -622,7 +620,7 @@ void PairReaxCKokkos::LR_vdW_Coulomb( int i, int j, double r_ij, LR_ lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; } - else{ // no shielding + else { // no shielding exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); @@ -1319,7 +1317,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeTabulatedLJCoulomb::allocate_array() d_CdDelta = typename AT::t_ffloat_1d("reax/c/kk:CdDelta",nmax); d_sum_ovun = typename AT::t_ffloat_2d_dl("reax/c/kk:sum_ovun",nmax,3); - // FixReaxCSpecies - if (fixspecies_flag) { - memoryKK->destroy_kokkos(k_tmpid,tmpid); - memoryKK->destroy_kokkos(k_tmpbo,tmpbo); - memoryKK->create_kokkos(k_tmpid,tmpid,nmax,MAXSPECBOND,"pair:tmpid"); - memoryKK->create_kokkos(k_tmpbo,tmpbo,nmax,MAXSPECBOND,"pair:tmpbo"); - } - // FixReaxCBonds d_abo = typename AT::t_ffloat_2d("reax/c/kk:abo",nmax,maxbo); d_neighid = typename AT::t_tagint_2d("reax/c/kk:neighid",nmax,maxbo); @@ -1536,7 +1526,7 @@ void PairReaxCKokkos::operator()(PairReaxBuildListsFull, const int & // hbond list if (i < nlocal && cut_hbsq > 0.0 && (ihb == 1 || ihb == 2) && rsq <= cut_hbsq) { jhb = paramssing(jtype).p_hbond; - if( ihb == 1 && jhb == 2) { + if (ihb == 1 && jhb == 2) { const int jj_index = hb_index - hb_first_i; if (jj_index >= maxhb) { d_resize_hb() = 1; @@ -1704,7 +1694,7 @@ void PairReaxCKokkos::operator()(PairReaxBuildListsHalf, // hbond list if (i < nlocal && cut_hbsq > 0.0 && (ihb == 1 || ihb == 2) && rsq <= cut_hbsq) { jhb = paramssing(jtype).p_hbond; - if( ihb == 1 && jhb == 2) { + if (ihb == 1 && jhb == 2) { if (NEIGHFLAG == HALF) { j_index = hb_first_i + d_hb_num[i]; d_hb_num[i]++; @@ -1927,7 +1917,7 @@ void PairReaxCKokkos::operator()(PairReaxBuildListsHalf_LessAtomics< // hbond list if (i < nlocal && cut_hbsq > 0.0 && (ihb == 1 || ihb == 2) && rsq <= cut_hbsq) { jhb = paramssing(jtype).p_hbond; - if( ihb == 1 && jhb == 2) { + if (ihb == 1 && jhb == 2) { if (NEIGHFLAG == HALF) { j_index = hb_first_i + d_hb_num[i]; d_hb_num[i]++; @@ -2290,7 +2280,7 @@ void PairReaxCKokkos::operator()(PairReaxBondOrder3, const int &ii) const F_FLOAT Clp = 2.0 * gp[15] * explp1 * (2.0 + vlpex); d_dDelta_lp[i] = Clp; - if( paramssing(itype).mass > 21.0 ) { + if (paramssing(itype).mass > 21.0) { nlp_temp = 0.5 * (paramssing(itype).valency_e - paramssing(itype).valency); d_Delta_lp_temp[i] = paramssing(itype).nlp_opt - nlp_temp; } else { @@ -2569,10 +2559,10 @@ void PairReaxCKokkos::operator()(PairReaxComputeAngular= 0.0 ){ + if (vlpex >= 0.0) { vlpadj = 0.0; dSBO2 = prod_SBO - 1.0; - } else{ + } else { vlpadj = nlp; dSBO2 = (prod_SBO - 1.0) * (1.0 - p_val8 * d_dDelta_lp[i]); } @@ -2580,13 +2570,13 @@ void PairReaxCKokkos::operator()(PairReaxComputeAngular 0.0 && SBO <= 1.0 ) { + } else if (SBO > 0.0 && SBO <= 1.0) { SBO2 = pow( SBO, p_val9 ); CSBO2 = p_val9 * pow( SBO, p_val9 - 1.0 ); - } else if( SBO > 1.0 && SBO < 2.0 ) { + } else if (SBO > 1.0 && SBO < 2.0) { SBO2 = 2.0 - pow( 2.0-SBO, p_val9 ); CSBO2 = p_val9 * pow( 2.0 - SBO, p_val9 - 1.0 ); } else { @@ -2642,8 +2632,8 @@ void PairReaxCKokkos::operator()(PairReaxComputeAngular 1.0 ) cos_theta = 1.0; - if( cos_theta < -1.0 ) cos_theta = -1.0; + if (cos_theta > 1.0) cos_theta = 1.0; + if (cos_theta < -1.0) cos_theta = -1.0; theta = acos(cos_theta); const F_FLOAT inv_dists = 1.0 / (rij * rik); @@ -2684,7 +2674,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeAngular= 0 ) + if (p_val1 >= 0) expval12theta = p_val1 * (1.0 - expval2theta); else // To avoid linear Me-H-Me angles (6/6/06) expval12theta = p_val1 * -expval2theta; @@ -2912,8 +2902,8 @@ void PairReaxCKokkos::operator()(PairReaxComputeTorsion 1.0 ) cos_ijk = 1.0; - if( cos_ijk < -1.0 ) cos_ijk = -1.0; + if (cos_ijk > 1.0) cos_ijk = 1.0; + if (cos_ijk < -1.0) cos_ijk = -1.0; theta_ijk = acos(cos_ijk); // dcos_ijk @@ -2927,7 +2917,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeTorsion= 0 && sin_ijk <= 1e-10 ) + if (sin_ijk >= 0 && sin_ijk <= 1e-10) tan_ijk_i = cos_ijk / 1e-10; else if( sin_ijk <= 0 && sin_ijk >= -1e-10 ) tan_ijk_i = -cos_ijk / 1e-10; @@ -2954,8 +2944,8 @@ void PairReaxCKokkos::operator()(PairReaxComputeTorsion 1.0 ) cos_jil = 1.0; - if( cos_jil < -1.0 ) cos_jil = -1.0; + if (cos_jil > 1.0) cos_jil = 1.0; + if (cos_jil < -1.0) cos_jil = -1.0; theta_jil = acos(cos_jil); // dcos_jil @@ -2970,7 +2960,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeTorsion= 0 && sin_jil <= 1e-10 ) + if (sin_jil >= 0 && sin_jil <= 1e-10) tan_jil_i = cos_jil / 1e-10; else if( sin_jil <= 0 && sin_jil >= -1e-10 ) tan_jil_i = -cos_jil / 1e-10; @@ -3010,21 +3000,21 @@ void PairReaxCKokkos::operator()(PairReaxComputeTorsion 1.0 ) arg = 1.0; - if( arg < -1.0 ) arg = -1.0; + if (arg > 1.0) arg = 1.0; + if (arg < -1.0) arg = -1.0; F_FLOAT sin_ijk_rnd = sin_ijk; F_FLOAT sin_jil_rnd = sin_jil; - if( sin_ijk >= 0 && sin_ijk <= 1e-10 ) sin_ijk_rnd = 1e-10; + if (sin_ijk >= 0 && sin_ijk <= 1e-10) sin_ijk_rnd = 1e-10; else if( sin_ijk <= 0 && sin_ijk >= -1e-10 ) sin_ijk_rnd = -1e-10; - if( sin_jil >= 0 && sin_jil <= 1e-10 ) sin_jil_rnd = 1e-10; + if (sin_jil >= 0 && sin_jil <= 1e-10) sin_jil_rnd = 1e-10; else if( sin_jil <= 0 && sin_jil >= -1e-10 ) sin_jil_rnd = -1e-10; // dcos_omega_di @@ -3198,7 +3188,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeHydrogen::operator()(PairReaxComputeHydrogen= HB_THRESHOLD ) { + if (paramssing(jtype).p_hbond == 2 && bo_ij >= HB_THRESHOLD) { hblist[top] = jj; top ++; } @@ -3258,8 +3248,8 @@ void PairReaxCKokkos::operator()(PairReaxComputeHydrogen 1.0 ) cos_theta = 1.0; - if( cos_theta < -1.0 ) cos_theta = -1.0; + if (cos_theta > 1.0) cos_theta = 1.0; + if (cos_theta < -1.0) cos_theta = -1.0; theta = acos(cos_theta); const F_FLOAT inv_dists = 1.0 / (rij * rik); @@ -3477,8 +3467,8 @@ void PairReaxCKokkos::operator()(PairReaxComputeBond1= 1.00 ) { - if( gp[37] == 2 || (imass == 12.0000 && jmass == 15.9990) || + if (BO_i >= 1.00) { + if (gp[37] == 2 || (imass == 12.0000 && jmass == 15.9990) || (jmass == 12.0000 && imass == 15.9990) ) { const F_FLOAT exphu = exp(-gp[7] * SQR(BO_i - 2.50) ); const F_FLOAT exphua1 = exp(-gp[3] * (d_total_bo[i]-BO_i)); @@ -4239,6 +4229,14 @@ void PairReaxCKokkos::pack_bond_buffer_item(int i, int &j, const boo template void PairReaxCKokkos::FindBondSpecies() { + + if (nmax > k_tmpid.extent(0)) { + memoryKK->destroy_kokkos(k_tmpid,tmpid); + memoryKK->destroy_kokkos(k_tmpbo,tmpbo); + memoryKK->create_kokkos(k_tmpid,tmpid,nmax,MAXSPECBOND,"pair:tmpid"); + memoryKK->create_kokkos(k_tmpbo,tmpbo,nmax,MAXSPECBOND,"pair:tmpbo"); + } + copymode = 1; Kokkos::parallel_for(Kokkos::RangePolicy(0,nmax),*this); @@ -4294,7 +4292,7 @@ void PairReaxCKokkos::operator()(PairReaxFindBondSpecies, const int } template class PairReaxCKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairReaxCKokkos; #endif } diff --git a/src/KOKKOS/pair_snap_kokkos.cpp b/src/KOKKOS/pair_snap_kokkos.cpp index 32510721d3..76d6aa5462 100644 --- a/src/KOKKOS/pair_snap_kokkos.cpp +++ b/src/KOKKOS/pair_snap_kokkos.cpp @@ -16,7 +16,7 @@ namespace LAMMPS_NS { template class PairSNAPKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairSNAPKokkos; #endif } diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index c452042cfe..998e75fabe 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -256,7 +256,6 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) if (vflag_fdotr) pair_virial_fdotr_compute(this); - if (eflag_atom) { k_eatom.template modify(); k_eatom.template sync(); @@ -275,8 +274,8 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) // free duplicated memory if (need_dup) { - dup_f = decltype(dup_f)(); - dup_vatom = decltype(dup_vatom)(); + dup_f = decltype(dup_f)(); + dup_vatom = decltype(dup_vatom)(); } } @@ -453,6 +452,13 @@ void PairSNAPKokkos::operator() (TagPairSNAP,const //t4 += timer.seconds(); timer.reset(); team.team_barrier(); + if (quadraticflag) { + my_sna.compute_bi(team); + team.team_barrier(); + my_sna.copy_bi2bvec(team); + team.team_barrier(); + } + // for neighbors of I within cutoff: // compute dUi/drj and dBi/drj // Fij = dEi/dRj = -dEi/dRi => add to Fi, subtract from Fj @@ -472,10 +478,6 @@ void PairSNAPKokkos::operator() (TagPairSNAP,const my_sna.compute_dbidrj(team); //t7 += timer2.seconds(); timer2.reset(); my_sna.copy_dbi2dbvec(team); - if (quadraticflag) { - my_sna.compute_bi(team); - my_sna.copy_bi2bvec(team); - } Kokkos::single(Kokkos::PerThread(team), [&] (){ F_FLOAT fij[3]; @@ -536,10 +538,10 @@ void PairSNAPKokkos::operator() (TagPairSNAP,const a_f(j,1) -= fij[1]; a_f(j,2) -= fij[2]; - // tally per-atom virial contribution + // tally global and per-atom virial contribution if (EVFLAG) { - if (vflag) { + if (vflag_either) { v_tally_xyz(ev,i,j, fij[0],fij[1],fij[2], -my_sna.rij(jj,0),-my_sna.rij(jj,1), @@ -554,11 +556,13 @@ void PairSNAPKokkos::operator() (TagPairSNAP,const // tally energy contribution if (EVFLAG) { - if (eflag) { + if (eflag_either) { if (!quadraticflag) { my_sna.compute_bi(team); + team.team_barrier(); my_sna.copy_bi2bvec(team); + team.team_barrier(); } // E = beta.B + 0.5*B^t.alpha.B @@ -566,14 +570,15 @@ void PairSNAPKokkos::operator() (TagPairSNAP,const // coeff[k] = alpha_ii or // coeff[k] = alpha_ij = alpha_ji, j != i - if (team.team_rank() == 0) - Kokkos::single(Kokkos::PerThread(team), [&] () { + Kokkos::single(Kokkos::PerTeam(team), [&] () { - // evdwl = energy of atom I, sum over coeffs_k * Bi_k + // evdwl = energy of atom I, sum over coeffs_k * Bi_k - double evdwl = d_coeffi[0]; + double evdwl = d_coeffi[0]; + + // linear contributions + // could use thread vector range on this loop - // linear contributions for (int k = 1; k <= ncoeff; k++) evdwl += d_coeffi[k]*my_sna.bvec[k-1]; @@ -589,11 +594,10 @@ void PairSNAPKokkos::operator() (TagPairSNAP,const } } } -// ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0); - if (eflag_either) { - if (eflag_global) ev.evdwl += evdwl; - if (eflag_atom) d_eatom[i] += evdwl; - } + + //ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0); + if (eflag_global) ev.evdwl += evdwl; + if (eflag_atom) d_eatom[i] += evdwl; }); } } diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index 5452d2293f..24022475ab 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -972,7 +972,7 @@ void PairSWKokkos::ev_tally3_atom(EV_FLOAT &ev, const int &i, namespace LAMMPS_NS { template class PairSWKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairSWKokkos; #endif } diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index b72df04c5f..9522e94706 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -550,7 +550,7 @@ void PairTableKokkos::cleanup_copy() { namespace LAMMPS_NS { template class PairTableKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairTableKokkos; #endif diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 30ca54986b..376984afa2 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -1301,7 +1301,7 @@ void PairTableRXKokkos::cleanup_copy() { namespace LAMMPS_NS { template class PairTableRXKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairTableRXKokkos; #endif diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index c3e1494d0b..a6668ca064 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -1289,7 +1289,7 @@ int PairTersoffKokkos::sbmask(const int& j) const { namespace LAMMPS_NS { template class PairTersoffKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairTersoffKokkos; #endif } diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index 61493794ba..303d2bdfda 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -1292,7 +1292,7 @@ int PairTersoffMODKokkos::sbmask(const int& j) const { namespace LAMMPS_NS { template class PairTersoffMODKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairTersoffMODKokkos; #endif } diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index f51da2afde..ad4a2d444e 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -1386,7 +1386,7 @@ int PairTersoffZBLKokkos::sbmask(const int& j) const { namespace LAMMPS_NS { template class PairTersoffZBLKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairTersoffZBLKokkos; #endif } diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index 3d4bd22a3c..78ab8bfc85 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -947,7 +947,7 @@ void PairVashishtaKokkos::ev_tally3_atom(EV_FLOAT &ev, const int &i, namespace LAMMPS_NS { template class PairVashishtaKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairVashishtaKokkos; #endif } diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp index 8fc2fda120..951613a33e 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_kokkos.cpp @@ -295,7 +295,7 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, namespace LAMMPS_NS { template class PairYukawaKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairYukawaKokkos; #endif } diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index f57d5eaad0..bcf33b405d 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -433,7 +433,7 @@ void PairZBLKokkos::cleanup_copy() { namespace LAMMPS_NS { template class PairZBLKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PairZBLKokkos; #endif } diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 7a02e973b1..bcac29ba9b 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -1648,7 +1648,7 @@ void PPPMKokkos::make_rho() nlocal = atomKK->nlocal; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA copymode = 1; Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); copymode = 0; @@ -3121,7 +3121,7 @@ double PPPMKokkos::memory_usage() namespace LAMMPS_NS { template class PPPMKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class PPPMKokkos; #endif } diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h index 12255a8a62..c1461c5216 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.h +++ b/src/KOKKOS/rand_pool_wrap_kokkos.h @@ -50,7 +50,7 @@ class RandPoolWrap : protected Pointers { KOKKOS_INLINE_FUNCTION RandWrap get_state() const { -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA error->all(FLERR,"Cannot use Marsaglia RNG with GPUs"); #endif diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp index 8ff6e8937d..730ef81466 100644 --- a/src/KOKKOS/region_block_kokkos.cpp +++ b/src/KOKKOS/region_block_kokkos.cpp @@ -167,7 +167,7 @@ void RegBlockKokkos::rotate(double &x, double &y, double &z, double namespace LAMMPS_NS { template class RegBlockKokkos; -#ifdef KOKKOS_HAVE_CUDA +#ifdef KOKKOS_ENABLE_CUDA template class RegBlockKokkos; #endif } diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index 25561fef5d..6a19c57829 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -327,29 +327,40 @@ void SNAKokkos::compute_bi(const typename Kokkos::TeamPolicy::compute_bi(const typename Kokkos::TeamPolicy::create_team_scratch_arrays(const typename Kokkos::Te uarraytot_i_a = uarraytot_i = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim); zarray_r = t_sna_5d(team.team_scratch(1),jdim,jdim,jdim,jdim,jdim); zarray_i = t_sna_5d(team.team_scratch(1),jdim,jdim,jdim,jdim,jdim); + bvec = Kokkos::View(team.team_scratch(1),ncoeff); + barray = t_sna_3d(team.team_scratch(1),jdim,jdim,jdim); rij = t_sna_2d(team.team_scratch(1),nmax,3); rcutij = t_sna_1d(team.team_scratch(1),nmax); @@ -1046,6 +1061,8 @@ T_INT SNAKokkos::size_team_scratch_arrays() { size += t_sna_3d::shmem_size(jdim,jdim,jdim); // uarraytot_i_a size += t_sna_5d::shmem_size(jdim,jdim,jdim,jdim,jdim); // zarray_r size += t_sna_5d::shmem_size(jdim,jdim,jdim,jdim,jdim); // zarray_i + size += Kokkos::View::shmem_size(ncoeff); // bvec + size += t_sna_3d::shmem_size(jdim,jdim,jdim); // barray size += t_sna_2d::shmem_size(nmax,3); // rij size += t_sna_1d::shmem_size(nmax); // rcutij @@ -1062,8 +1079,6 @@ KOKKOS_INLINE_FUNCTION void SNAKokkos::create_thread_scratch_arrays(const typename Kokkos::TeamPolicy::member_type& team) { int jdim = twojmax + 1; - bvec = Kokkos::View(team.thread_scratch(1),ncoeff); - barray = t_sna_3d(team.thread_scratch(1),jdim,jdim,jdim); dbvec = Kokkos::View(team.thread_scratch(1),ncoeff); dbarray = t_sna_4d(team.thread_scratch(1),jdim,jdim,jdim); @@ -1079,8 +1094,6 @@ inline T_INT SNAKokkos::size_thread_scratch_arrays() { T_INT size = 0; int jdim = twojmax + 1; - size += Kokkos::View::shmem_size(ncoeff); // bvec - size += t_sna_3d::shmem_size(jdim,jdim,jdim); // barray size += Kokkos::View::shmem_size(ncoeff); // dbvec size += t_sna_4d::shmem_size(jdim,jdim,jdim); // dbarray diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp index 7146ee9d65..5019e7711a 100644 --- a/src/MANYBODY/fix_qeq_comb.cpp +++ b/src/MANYBODY/fix_qeq_comb.cpp @@ -33,6 +33,8 @@ #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" + using namespace LAMMPS_NS; using namespace FixConst; @@ -121,12 +123,12 @@ void FixQEQComb::init() if (!atom->q_flag) error->all(FLERR,"Fix qeq/comb requires atom attribute q"); - comb = (PairComb *) force->pair_match("comb",1); - comb3 = (PairComb3 *) force->pair_match("comb3",1); + comb = (PairComb *) force->pair_match("^comb",0); + comb3 = (PairComb3 *) force->pair_match("^comb3",0); if (comb == NULL && comb3 == NULL) error->all(FLERR,"Must use pair_style comb or comb3 with fix qeq/comb"); - if (strstr(update->integrate_style,"respa")) { + if (utils::strmatch(update->integrate_style,"^respa")) { ilevel_respa = ((Respa *) update->integrate)->nlevels-1; if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa); } diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index 7b48522e84..4fd19a36c4 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -28,6 +28,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -561,10 +562,10 @@ void PairADP::read_file(char *filename) int n; if (me == 0) { - fgets(line,MAXLINE,fp); - fgets(line,MAXLINE,fp); - fgets(line,MAXLINE,fp); - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); n = strlen(line) + 1; } MPI_Bcast(&n,1,MPI_INT,0,world); @@ -589,7 +590,7 @@ void PairADP::read_file(char *filename) delete [] words; if (me == 0) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); sscanf(line,"%d %lg %d %lg %lg", &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); } @@ -613,32 +614,32 @@ void PairADP::read_file(char *filename) int i,j,tmp; for (i = 0; i < file->nelements; i++) { if (me == 0) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); sscanf(line,"%d %lg",&tmp,&file->mass[i]); } MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); - if (me == 0) grab(fp,file->nrho,&file->frho[i][1]); + if (me == 0) grab(fp,filename,file->nrho,&file->frho[i][1]); MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world); - if (me == 0) grab(fp,file->nr,&file->rhor[i][1]); + if (me == 0) grab(fp,filename,file->nr,&file->rhor[i][1]); MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world); } for (i = 0; i < file->nelements; i++) for (j = 0; j <= i; j++) { - if (me == 0) grab(fp,file->nr,&file->z2r[i][j][1]); + if (me == 0) grab(fp,filename,file->nr,&file->z2r[i][j][1]); MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world); } for (i = 0; i < file->nelements; i++) for (j = 0; j <= i; j++) { - if (me == 0) grab(fp,file->nr,&file->u2r[i][j][1]); + if (me == 0) grab(fp,filename,file->nr,&file->u2r[i][j][1]); MPI_Bcast(&file->u2r[i][j][1],file->nr,MPI_DOUBLE,0,world); } for (i = 0; i < file->nelements; i++) for (j = 0; j <= i; j++) { - if (me == 0) grab(fp,file->nr,&file->w2r[i][j][1]); + if (me == 0) grab(fp,filename,file->nr,&file->w2r[i][j][1]); MPI_Bcast(&file->w2r[i][j][1],file->nr,MPI_DOUBLE,0,world); } @@ -918,14 +919,14 @@ void PairADP::interpolate(int n, double delta, double *f, double **spline) only called by proc 0 ------------------------------------------------------------------------- */ -void PairADP::grab(FILE *fp, int n, double *list) +void PairADP::grab(FILE *fp, char *filename, int n, double *list) { char *ptr; char line[MAXLINE]; int i = 0; while (i < n) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); ptr = strtok(line," \t\n\r\f"); list[i++] = atof(ptr); while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr); diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index e4f8275639..360e910c2a 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -82,7 +82,7 @@ class PairADP : public Pair { void allocate(); void array2spline(); void interpolate(int, double, double *, double **); - void grab(FILE *, int, double *); + void grab(FILE *, char *, int, double *); void read_file(char *); void file2array(); diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 067eb1634f..f8221e6381 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -38,6 +38,7 @@ #include "math_special.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -2116,7 +2117,7 @@ but of the vector r_ij. */ -double PairAIREBO::bondorderLJ(int i, int j, double /*rij_mod*/[3], double rijmag_mod, +double PairAIREBO::bondorderLJ(int i, int j, double /* rij_mod */[3], double rijmag_mod, double VA, double rij[3], double rijmag, double **f, int vflag_atom) { @@ -3368,8 +3369,12 @@ void PairAIREBO::read_file(char *filename) // read file on proc 0 + int cerror = 0; + int numpar = 0; + FILE *fp = NULL; + if (me == 0) { - FILE *fp = force->open_potential(filename); + fp = force->open_potential(filename); if (fp == NULL) { char str[128]; if (morseflag) @@ -3382,296 +3387,402 @@ void PairAIREBO::read_file(char *filename) // skip initial comment lines while (1) { - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); if (s[0] != '#') break; } // read parameters - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcmin_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcmin_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcmin_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcmax_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcmax_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcmax_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcmaxp_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcmaxp_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcmaxp_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&smin); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Nmin); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Nmax); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&NCmin); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&NCmax); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Q_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Q_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Q_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&alpha_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&alpha_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&alpha_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&A_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&A_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&A_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&BIJc_CC1); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&BIJc_CC2); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&BIJc_CC3); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&BIJc_CH1); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&BIJc_CH2); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&BIJc_CH3); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&BIJc_HH1); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&BIJc_HH2); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&BIJc_HH3); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Beta_CC1); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Beta_CC2); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Beta_CC3); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Beta_CH1); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Beta_CH2); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Beta_CH3); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Beta_HH1); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Beta_HH2); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Beta_HH3); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rho_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rho_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rho_HH); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcmin_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcmin_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcmin_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcmax_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcmax_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcmax_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcmaxp_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcmaxp_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcmaxp_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&smin)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Nmin)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Nmax)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&NCmin)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&NCmax)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Q_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Q_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Q_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&alpha_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&alpha_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&alpha_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&A_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&A_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&A_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&BIJc_CC1)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&BIJc_CC2)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&BIJc_CC3)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&BIJc_CH1)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&BIJc_CH2)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&BIJc_CH3)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&BIJc_HH1)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&BIJc_HH2)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&BIJc_HH3)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Beta_CC1)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Beta_CC2)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Beta_CC3)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Beta_CH1)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Beta_CH2)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Beta_CH3)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Beta_HH1)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Beta_HH2)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Beta_HH3)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rho_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rho_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rho_HH)) ++cerror; // LJ parameters - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcLJmin_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcLJmin_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcLJmin_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcLJmax_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcLJmax_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&rcLJmax_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&bLJmin_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&bLJmin_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&bLJmin_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&bLJmax_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&bLJmax_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&bLJmax_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&epsilon_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&epsilon_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&epsilon_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&sigma_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&sigma_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&sigma_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&epsilonT_CCCC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&epsilonT_CCCH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&epsilonT_HCCH); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcLJmin_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcLJmin_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcLJmin_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcLJmax_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcLJmax_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&rcLJmax_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&bLJmin_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&bLJmin_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&bLJmin_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&bLJmax_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&bLJmax_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&bLJmax_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&epsilon_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&epsilon_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&epsilon_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&sigma_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&sigma_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&sigma_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&epsilonT_CCCC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&epsilonT_CCCH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&epsilonT_HCCH)) ++cerror; if (morseflag) { // lines for reading in MORSE parameters from CH.airebo_m file - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&epsilonM_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&epsilonM_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&epsilonM_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&alphaM_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&alphaM_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&alphaM_HH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&reqM_CC); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&reqM_CH); - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&reqM_HH); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&epsilonM_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&epsilonM_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&epsilonM_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&alphaM_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&alphaM_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&alphaM_HH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&reqM_CC)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&reqM_CH)) ++cerror; + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&reqM_HH)) ++cerror; } + + } + + // check for errors parsing global parameters + MPI_Bcast(&cerror,1,MPI_INT,0,world); + if (cerror > 0) { + char msg[128]; + snprintf(msg,128,"Could not parse %d of %d parameters from file %s", + cerror,numpar,filename); + error->all(FLERR,msg); + } + cerror = numpar = 0; + + if (me == 0) { + // gC spline - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); // number-1 = # of domains for the spline - fgets(s,MAXLINE,fp); - sscanf(s,"%d",&limit); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%d",&limit)) ++cerror; for (i = 0; i < limit; i++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&gCdom[i]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&gCdom[i])) ++cerror; } - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); for (i = 0; i < limit-1; i++) { for (j = 0; j < 6; j++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&gC1[i][j]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&gC1[i][j])) ++cerror; } } - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); for (i = 0; i < limit-1; i++) { for (j = 0; j < 6; j++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&gC2[i][j]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&gC2[i][j])) ++cerror; } } // gH spline - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - fgets(s,MAXLINE,fp); - sscanf(s,"%d",&limit); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%d",&limit)) ++cerror; for (i = 0; i < limit; i++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&gHdom[i]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&gHdom[i])) ++cerror; } - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); for (i = 0; i < limit-1; i++) { for (j = 0; j < 6; j++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&gH[i][j]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&gH[i][j])) ++cerror; } } // pCC spline - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - fgets(s,MAXLINE,fp); - sscanf(s,"%d",&limit); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%d",&limit)) ++cerror; for (i = 0; i < limit/2; i++) { for (j = 0; j < limit/2; j++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&pCCdom[i][j]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&pCCdom[i][j])) ++cerror; } } - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); for (i = 0; i < (int) pCCdom[0][1]; i++) { for (j = 0; j < (int) pCCdom[1][1]; j++) { for (k = 0; k < 16; k++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&pCC[i][j][k]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&pCC[i][j][k])) ++cerror; } } } // pCH spline - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); - sscanf(s,"%d",&limit); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%d",&limit)) ++cerror; for (i = 0; i < limit/2; i++) { for (j = 0; j < limit/2; j++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&pCHdom[i][j]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&pCHdom[i][j])) ++cerror; } } - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); for (i = 0; i < (int) pCHdom[0][1]; i++) { for (j = 0; j < (int) pCHdom[1][1]; j++) { for (k = 0; k < 16; k++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&pCH[i][j][k]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&pCH[i][j][k])) ++cerror; } } } // piCC cpline - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - fgets(s,MAXLINE,fp); - sscanf(s,"%d",&limit); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%d",&limit)) ++cerror; for (i = 0; i < limit/2; i++) { for (j = 0; j < limit/3; j++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&piCCdom[i][j]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&piCCdom[i][j])) ++cerror; } } - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); for (i = 0; i < (int) piCCdom[0][1]; i++) { for (j = 0; j < (int) piCCdom[1][1]; j++) { for (k = 0; k < (int) piCCdom[2][1]; k++) { for (l = 0; l < 64; l = l+1) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&piCC[i][j][k][l]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&piCC[i][j][k][l])) ++cerror; } } } @@ -3679,27 +3790,30 @@ void PairAIREBO::read_file(char *filename) // piCH spline - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - fgets(s,MAXLINE,fp); - sscanf(s,"%d",&limit); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%d",&limit)) ++cerror; for (i = 0; i < limit/2; i++) { for (j = 0; j < limit/3; j++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&piCHdom[i][j]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&piCHdom[i][j])) ++cerror; } } - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); for (i = 0; i < (int) piCHdom[0][1]; i++) { for (j = 0; j < (int) piCHdom[1][1]; j++) { for (k = 0; k < (int) piCHdom[2][1]; k++) { for (l = 0; l < 64; l = l+1) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&piCH[i][j][k][l]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&piCH[i][j][k][l])) ++cerror; } } } @@ -3707,27 +3821,30 @@ void PairAIREBO::read_file(char *filename) // piHH spline - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - fgets(s,MAXLINE,fp); - sscanf(s,"%d",&limit); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%d",&limit)) ++cerror; for (i = 0; i < limit/2; i++) { for (j = 0; j < limit/3; j++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&piHHdom[i][j]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&piHHdom[i][j])) ++cerror; } } - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); for (i = 0; i < (int) piHHdom[0][1]; i++) { for (j = 0; j < (int) piHHdom[1][1]; j++) { for (k = 0; k < (int) piHHdom[2][1]; k++) { for (l = 0; l < 64; l = l+1) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&piHH[i][j][k][l]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&piHH[i][j][k][l])) ++cerror; } } } @@ -3735,27 +3852,30 @@ void PairAIREBO::read_file(char *filename) // Tij spline - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); - fgets(s,MAXLINE,fp); - sscanf(s,"%d",&limit); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%d",&limit)) ++cerror; for (i = 0; i < limit/2; i++) { for (j = 0; j < limit/3; j++) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Tijdom[i][j]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Tijdom[i][j])) ++cerror; } } - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); for (i = 0; i < (int) Tijdom[0][1]; i++) { for (j = 0; j < (int) Tijdom[1][1]; j++) { for (k = 0; k < (int) Tijdom[2][1]; k++) { for (l = 0; l < 64; l = l+1) { - fgets(s,MAXLINE,fp); - sscanf(s,"%lg",&Tijc[i][j][k][l]); + ++numpar; + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); + if (1 != sscanf(s,"%lg",&Tijc[i][j][k][l])) ++cerror; } } } @@ -3763,6 +3883,16 @@ void PairAIREBO::read_file(char *filename) fclose(fp); } + + // check for errors parsing spline data + + MPI_Bcast(&cerror,1,MPI_INT,0,world); + if (cerror > 0) { + char msg[128]; + snprintf(msg,128,"Could not parse %d of %d spline data from file %s", + cerror,numpar,filename); + error->all(FLERR,msg); + } // store read-in values in arrays diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index ca0f229068..6540dedf98 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -4988,7 +4988,7 @@ void PairBOP::read_table(char *filename) fgets(s,MAXLINE,fp); nws=0; ws=1; - for(j=0;jme == 0 && screen) fprintf(screen, + if (comm->me == 0 && screen) fprintf(screen, " PairComb3: Found C: reading additional library file\n"); read_lib(); cflag = 1; @@ -922,7 +922,7 @@ void PairComb3::Short_neigh() icontrol = params[iparam_ij].jelementgp; - if( icontrol == 1) + if (icontrol == 1) xcctmp[i] += comb_fc(rr1,¶ms[iparam_ij]) * params[iparam_ij].pcross; if (icontrol == 2) xchtmp[i] += comb_fc(rr1,¶ms[iparam_ij]) * params[iparam_ij].pcross; @@ -1250,7 +1250,7 @@ void PairComb3::compute(int eflag, int vflag) // torsion: i-j-k-l: apply to all C-C bonds - if( params[iparam_ij].tor_flag != 0 ) { + if (params[iparam_ij].tor_flag != 0) { srmu = vec3_dot(delrj,delrk)/(sqrt(rsq1*rsq2)); srmu = sqrt(1.0-srmu*srmu); @@ -1382,7 +1382,7 @@ void PairComb3::compute(int eflag, int vflag) } // torsion and radical: apply to all C-C bonds - if( params[iparam_ijk].tor_flag != 0 && fabs(ptorr)>1.0e-8) { + if (params[iparam_ijk].tor_flag != 0 && fabs(ptorr)>1.0e-8) { srmu = vec3_dot(delrj,delrk)/(sqrt(rsq1*rsq2)); srmu = sqrt(1.0-srmu*srmu); @@ -2578,7 +2578,7 @@ void PairComb3::tables() rvdw[1][inty] = params[iparam_ij].vsig * 0.950; // radius check: outer radius vs. sigma - if( rvdw[0][inty] > rvdw[1][inty] ) + if (rvdw[0][inty] > rvdw[1][inty]) error->all(FLERR,"Error in vdw spline: inner radius > outer radius"); rrc[0] = rvdw[1][inty]; diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index 88477e48f3..0c8b3ef2a6 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -122,7 +122,7 @@ void PairLCBOP::allocate() ------------------------------------------------------------------------- */ void PairLCBOP::settings(int narg, char **/*arg*/) { - if( narg != 0 ) error->all(FLERR,"Illegal pair_style command"); + if (narg != 0 ) error->all(FLERR,"Illegal pair_style command"); } /* ---------------------------------------------------------------------- @@ -402,7 +402,7 @@ void PairLCBOP::FSR(int eflag, int /*vflag*/) r_sq = delx*delx + dely*dely + delz*delz; rijmag = sqrt(r_sq); f_c_ij = f_c( rijmag,r_1,r_2,&df_c_ij ); - if( f_c_ij <= TOL ) continue; + if (f_c_ij <= TOL) continue; VR = A*exp(-alpha*rijmag); dVRdi = -alpha*VR; @@ -502,10 +502,10 @@ void PairLCBOP::FLR(int eflag, int /*vflag*/) df_c_ij = -df_c_ij; // derivative may be inherited from previous call, see f_c_LR definition f_c_ij *= f_c_LR( rijmag, r_1_LR, r_2_LR, &df_c_ij ); - if( f_c_ij <= TOL ) continue; + if (f_c_ij <= TOL) continue; V = dVdi = 0; - if( rijmag r_1*r_1 ) { // && riksq < r_2*r_2, if second condition not fulfilled neighbor would not be in the list + if (riksq > r_1*r_1) { // && riksq < r_2*r_2, if second condition not fulfilled neighbor would not be in the list double rikmag = sqrt(riksq); double df_c_ik; f_c( rikmag, r_1, r_2, &df_c_ik ); @@ -598,7 +598,7 @@ void PairLCBOP::FMij( int i, int j, double factor, double **f, int vflag_atom ) double Fx = 1-f_c_LR(Nki, 2,3,&dF); dF = -dF; - if( df_c_ik > TOL ) { + if (df_c_ik > TOL) { double factor2 = factor*df_c_ik*Fx; // F = factor2*(-grad rikmag) // grad_i rikmag = \vec{rik} /rikmag @@ -613,7 +613,7 @@ void PairLCBOP::FMij( int i, int j, double factor, double **f, int vflag_atom ) if (vflag_atom) v_tally2(atomi,atomk,fpair,rik); } - if( dF > TOL ) { + if (dF > TOL) { double factor2 = factor*f_c_ik*dF; FNij( atomk, atomi, factor2, f, vflag_atom ); } @@ -676,12 +676,12 @@ double PairLCBOP::bondorder(int i, int j, double rij[3], double num_Nconj = ( Nij+1 )*( Nji+1 )*( Nij_el+Nji_el ) - 4*( Nij+Nji+2); double den_Nconj = Nij*( 3-Nij )*( Nji+1 ) + Nji*( 3-Nji )*( Nij+1 ) + eps; Nconj = num_Nconj / den_Nconj; - if( Nconj <= 0 ) { + if (Nconj <= 0) { Nconj = 0; dNconj_dNij = 0; dNconj_dNji = 0; dNconj_dNel = 0; - } else if( Nconj >= 1 ) { + } else if (Nconj >= 1) { Nconj = 1; dNconj_dNij = 0; dNconj_dNji = 0; @@ -703,21 +703,21 @@ double PairLCBOP::bondorder(int i, int j, double rij[3], Fij_conj = F_conj( Nij, Nji, Nconj, &dF_dNij, &dF_dNji, &dF_dNconj ); /*forces for Nij*/ - if( 3-Nij > TOL ) { + if (3-Nij > TOL) { double factor = -VA*0.5*( dF_dNij + dF_dNconj*( dNconj_dNij + dNconj_dNel*dNij_el_dNij ) ); FNij( i, j, factor, f, vflag_atom ); } /*forces for Nji*/ - if( 3-Nji > TOL ) { + if (3-Nji > TOL) { double factor = -VA*0.5*( dF_dNji + dF_dNconj*( dNconj_dNji + dNconj_dNel*dNji_el_dNji ) ); FNij( j, i, factor, f, vflag_atom ); } /*forces for Mij*/ - if( 3-Mij > TOL ) { + if (3-Mij > TOL) { double factor = -VA*0.5*( dF_dNconj*dNconj_dNel*dNij_el_dMij ); FMij( i, j, factor, f, vflag_atom ); } - if( 3-Mji > TOL ) { + if (3-Mji > TOL) { double factor = -VA*0.5*( dF_dNconj*dNconj_dNel*dNji_el_dMji ); FMij( j, i, factor, f, vflag_atom ); } @@ -900,14 +900,14 @@ double PairLCBOP::gSpline( double x, double *dgdc ) { /* ---------------------------------------------------------------------- */ double PairLCBOP::hSpline( double x, double *dhdx ) { - if( x < -d ) { + if (x < -d) { double z = kappa*( x+d ); double y = pow(z, 10.0); double w = pow( 1+y, -0.1 ); *dhdx = kappa*L*w/(1+y); return L*( 1 + z*w ); } - if( x > d ) { + if (x > d) { *dhdx = R_1; return R_0 + R_1*( x-d ); } @@ -941,13 +941,13 @@ double PairLCBOP::F_conj( double N_ij, double N_ji, double N_conj_ij, double *dF double dF_0_dx = 0, dF_0_dy = 0; double dF_1_dx = 0, dF_1_dy = 0; double l, r; - if( N_conj_ij < 1 ) { + if (N_conj_ij < 1) { l = (1-y)* (1-x); r = ( f0.f_00 + x* x* f0.f_x_10 + y* y* f0.f_y_01 ); F_0 += l*r; dF_0_dx += -(1-y)*r +l*2*x* f0.f_x_10; dF_0_dy += -(1-x)*r +l*2*y* f0.f_y_01; l = (1-y)* x; r = ( f0.f_10 + (1-x)*(1-x)*f0.f_x_00 + y* y* f0.f_y_11 ); F_0 += l*r; dF_0_dx += (1-y)*r -l*2*(1-x)*f0.f_x_00; dF_0_dy += -x* r +l*2*y* f0.f_y_11; l = y* (1-x); r = ( f0.f_01 + x* x* f0.f_x_11 + (1-y)*(1-y)*f0.f_y_00 ); F_0 += l*r; dF_0_dx += -y* r +l*2*x* f0.f_x_11; dF_0_dy += (1-x)*r -l*2*(1-y)*f0.f_y_00; l = y* x; r = ( f0.f_11 + (1-x)*(1-x)*f0.f_x_01 + (1-y)*(1-y)*f0.f_y_10 ); F_0 += l*r; dF_0_dx += y* r -l*2*(1-x)*f0.f_x_01; dF_0_dy += x* r -l*2*(1-y)*f0.f_y_10; } - if( N_conj_ij > 0 ) { + if (N_conj_ij > 0) { l = (1-y)* (1-x); r = ( f0.f_00 + x* x* f1.f_x_10 + y* y* f1.f_y_01 ); F_1 += l*r; dF_1_dx += -(1-y)*r +l*2*x* f1.f_x_10; dF_1_dy += -(1-x)*r +l*2*y* f1.f_y_01; l = (1-y)* x; r = ( f1.f_10 + (1-x)*(1-x)*f1.f_x_00 + y* y* f1.f_y_11 ); F_1 += l*r; dF_1_dx += (1-y)*r -l*2*(1-x)*f1.f_x_00; dF_1_dy += -x* r +l*2*y* f1.f_y_11; l = y* (1-x); r = ( f1.f_01 + x* x* f1.f_x_11 + (1-y)*(1-y)*f1.f_y_00 ); F_1 += l*r; dF_1_dx += -y* r +l*2*x* f1.f_x_11; dF_1_dy += (1-x)*r -l*2*(1-y)*f1.f_y_00; diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index ebfb17390d..f1664e3540 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -46,9 +46,8 @@ #include "thermo.h" #include "output.h" #include "neighbor.h" -#include +#include "utils.h" -using namespace std; using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; @@ -478,8 +477,8 @@ void FixGCMC::init() if ((force->kspace) || (force->pair == NULL) || (force->pair->single_enable == 0) || - (force->pair_match("hybrid",0)) || - (force->pair_match("eam",0)) || + (force->pair_match("^hybrid",0)) || + (force->pair_match("^eam",0)) || (force->pair->tail_flag) ) { full_flag = true; diff --git a/src/MEAM/Install.sh b/src/MEAM/Install.sh deleted file mode 100755 index 7bfc76c0e2..0000000000 --- a/src/MEAM/Install.sh +++ /dev/null @@ -1,67 +0,0 @@ -# Install/unInstall package files in LAMMPS -# mode = 0/1/2 for uninstall/install/update - -mode=$1 - -# enforce using portable C locale -LC_ALL=C -export LC_ALL - -# arg1 = file, arg2 = file it depends on - -action () { - if (test $mode = 0) then - rm -f ../$1 - elif (! cmp -s $1 ../$1) then - if (test -z "$2" || test -e ../$2) then - cp $1 .. - if (test $mode = 2) then - echo " updating src/$1" - fi - fi - elif (test -n "$2") then - if (test ! -e ../$2) then - rm -f ../$1 - fi - fi -} - -# all package files with no dependencies - -for file in *.cpp *.h; do - test -f ${file} && action $file -done - -# edit 2 Makefile.package files to include/exclude package info - -if (test $1 = 1) then - - if (test -e ../Makefile.package) then - sed -i -e 's/[^ \t]*meam[^ \t]* //' ../Makefile.package - sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/meam |' ../Makefile.package - sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/meam |' ../Makefile.package - sed -i -e 's|^PKG_LIB =[ \t]*|&-lmeam |' ../Makefile.package - sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(meam_SYSINC) |' ../Makefile.package - sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(meam_SYSLIB) |' ../Makefile.package - sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(meam_SYSPATH) |' ../Makefile.package - fi - - if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*meam.*$/d' ../Makefile.package.settings - # multiline form needed for BSD sed on Macs - sed -i -e '4 i \ -include ..\/..\/lib\/meam\/Makefile.lammps -' ../Makefile.package.settings - fi - -elif (test $1 = 0) then - - if (test -e ../Makefile.package) then - sed -i -e 's/[^ \t]*meam[^ \t]* //' ../Makefile.package - fi - - if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*meam.*$/d' ../Makefile.package.settings - fi - -fi diff --git a/src/MEAM/README b/src/MEAM/README deleted file mode 100644 index 2f2bf275fb..0000000000 --- a/src/MEAM/README +++ /dev/null @@ -1,11 +0,0 @@ -This package implements the MEAM potential as a LAMMPS pair style. - -This package uses an external library in lib/meam which must be -compiled before making LAMMPS. See the lib/meam/README file and the -LAMMPS manual for information on building LAMMPS with external -libraries. The settings in the Makefile.lammps file in that directory -must be correct for LAMMPS to build correctly with this package -installed. - -The person who created the MEAM library and this pair style is Greg -Wagner (while at Sandia, now at Northwestern U). diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp deleted file mode 100644 index 38e8e97810..0000000000 --- a/src/MEAM/pair_meam.cpp +++ /dev/null @@ -1,949 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Greg Wagner (SNL) -------------------------------------------------------------------------- */ - -#include -#include -#include -#include -#include "pair_meam.h" -#include "atom.h" -#include "force.h" -#include "comm.h" -#include "memory.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "memory.h" -#include "error.h" - -using namespace LAMMPS_NS; - -#define MAXLINE 1024 - -enum{FCC,BCC,HCP,DIM,DIAMOND,B1,C11,L12,B2}; -static const int nkeywords = 21; -static const char *keywords[] = { - "Ec","alpha","rho0","delta","lattce", - "attrac","repuls","nn2","Cmin","Cmax","rc","delr", - "augt1","gsmooth_factor","re","ialloy", - "mixture_ref_t","erose_form","zbl", - "emb_lin_neg","bkgd_dyn"}; - -/* ---------------------------------------------------------------------- */ - -PairMEAM::PairMEAM(LAMMPS *lmp) : Pair(lmp) -{ - if (comm->me == 0) - error->warning(FLERR,"THE pair_style meam COMMAND IS OBSOLETE AND " - "WILL BE REMOVED VERY SOON. PLEASE USE meam/c"); - - single_enable = 0; - restartinfo = 0; - one_coeff = 1; - manybody_flag = 1; - - nmax = 0; - rho = rho0 = rho1 = rho2 = rho3 = frhop = NULL; - gamma = dgamma1 = dgamma2 = dgamma3 = arho2b = NULL; - arho1 = arho2 = arho3 = arho3b = t_ave = tsq_ave = NULL; - - maxneigh = 0; - allocated = 0; - scrfcn = dscrfcn = fcpair = NULL; - - nelements = 0; - elements = NULL; - mass = NULL; - - // set comm size needed by this Pair - - comm_forward = 38; - comm_reverse = 30; -} - -/* ---------------------------------------------------------------------- - free all arrays - check if allocated, since class can be destructed when incomplete -------------------------------------------------------------------------- */ - -PairMEAM::~PairMEAM() -{ - meam_cleanup_(); - - memory->destroy(rho); - memory->destroy(rho0); - memory->destroy(rho1); - memory->destroy(rho2); - memory->destroy(rho3); - memory->destroy(frhop); - memory->destroy(gamma); - memory->destroy(dgamma1); - memory->destroy(dgamma2); - memory->destroy(dgamma3); - memory->destroy(arho2b); - - memory->destroy(arho1); - memory->destroy(arho2); - memory->destroy(arho3); - memory->destroy(arho3b); - memory->destroy(t_ave); - memory->destroy(tsq_ave); - - memory->destroy(scrfcn); - memory->destroy(dscrfcn); - memory->destroy(fcpair); - - for (int i = 0; i < nelements; i++) delete [] elements[i]; - delete [] elements; - delete [] mass; - - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - delete [] map; - delete [] fmap; - } -} - -/* ---------------------------------------------------------------------- */ - -void PairMEAM::compute(int eflag, int vflag) -{ - int i,j,ii,n,inum_half,errorflag; - int *ilist_half,*numneigh_half,**firstneigh_half; - int *numneigh_full,**firstneigh_full; - - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = eflag_global = vflag_global = - eflag_atom = vflag_atom = 0; - - // grow local arrays if necessary - - if (atom->nmax > nmax) { - memory->destroy(rho); - memory->destroy(rho0); - memory->destroy(rho1); - memory->destroy(rho2); - memory->destroy(rho3); - memory->destroy(frhop); - memory->destroy(gamma); - memory->destroy(dgamma1); - memory->destroy(dgamma2); - memory->destroy(dgamma3); - memory->destroy(arho2b); - memory->destroy(arho1); - memory->destroy(arho2); - memory->destroy(arho3); - memory->destroy(arho3b); - memory->destroy(t_ave); - memory->destroy(tsq_ave); - - nmax = atom->nmax; - - memory->create(rho,nmax,"pair:rho"); - memory->create(rho0,nmax,"pair:rho0"); - memory->create(rho1,nmax,"pair:rho1"); - memory->create(rho2,nmax,"pair:rho2"); - memory->create(rho3,nmax,"pair:rho3"); - memory->create(frhop,nmax,"pair:frhop"); - memory->create(gamma,nmax,"pair:gamma"); - memory->create(dgamma1,nmax,"pair:dgamma1"); - memory->create(dgamma2,nmax,"pair:dgamma2"); - memory->create(dgamma3,nmax,"pair:dgamma3"); - memory->create(arho2b,nmax,"pair:arho2b"); - memory->create(arho1,nmax,3,"pair:arho1"); - memory->create(arho2,nmax,6,"pair:arho2"); - memory->create(arho3,nmax,10,"pair:arho3"); - memory->create(arho3b,nmax,3,"pair:arho3b"); - memory->create(t_ave,nmax,3,"pair:t_ave"); - memory->create(tsq_ave,nmax,3,"pair:tsq_ave"); - } - - // neighbor list info - - inum_half = listhalf->inum; - ilist_half = listhalf->ilist; - numneigh_half = listhalf->numneigh; - firstneigh_half = listhalf->firstneigh; - numneigh_full = listfull->numneigh; - firstneigh_full = listfull->firstneigh; - - // strip neighbor lists of any special bond flags before using with MEAM - // necessary before doing neigh_f2c and neigh_c2f conversions each step - - if (neighbor->ago == 0) { - neigh_strip(inum_half,ilist_half,numneigh_half,firstneigh_half); - neigh_strip(inum_half,ilist_half,numneigh_full,firstneigh_full); - } - - // check size of scrfcn based on half neighbor list - - int nlocal = atom->nlocal; - int nall = nlocal + atom->nghost; - - n = 0; - for (ii = 0; ii < inum_half; ii++) n += numneigh_half[ilist_half[ii]]; - - if (n > maxneigh) { - memory->destroy(scrfcn); - memory->destroy(dscrfcn); - memory->destroy(fcpair); - maxneigh = n; - memory->create(scrfcn,maxneigh,"pair:scrfcn"); - memory->create(dscrfcn,maxneigh,"pair:dscrfcn"); - memory->create(fcpair,maxneigh,"pair:fcpair"); - } - - // zero out local arrays - - for (i = 0; i < nall; i++) { - rho0[i] = 0.0; - arho2b[i] = 0.0; - arho1[i][0] = arho1[i][1] = arho1[i][2] = 0.0; - for (j = 0; j < 6; j++) arho2[i][j] = 0.0; - for (j = 0; j < 10; j++) arho3[i][j] = 0.0; - arho3b[i][0] = arho3b[i][1] = arho3b[i][2] = 0.0; - t_ave[i][0] = t_ave[i][1] = t_ave[i][2] = 0.0; - tsq_ave[i][0] = tsq_ave[i][1] = tsq_ave[i][2] = 0.0; - } - - double **x = atom->x; - double **f = atom->f; - int *type = atom->type; - int ntype = atom->ntypes; - - // change neighbor list indices to Fortran indexing - - neigh_c2f(inum_half,ilist_half,numneigh_half,firstneigh_half); - neigh_c2f(inum_half,ilist_half,numneigh_full,firstneigh_full); - - // 3 stages of MEAM calculation - // loop over my atoms followed by communication - - int ifort; - int offset = 0; - errorflag = 0; - - for (ii = 0; ii < inum_half; ii++) { - i = ilist_half[ii]; - ifort = i+1; - meam_dens_init_(&ifort,&nmax,&ntype,type,fmap,&x[0][0], - &numneigh_half[i],firstneigh_half[i], - &numneigh_full[i],firstneigh_full[i], - &scrfcn[offset],&dscrfcn[offset],&fcpair[offset], - rho0,&arho1[0][0],&arho2[0][0],arho2b, - &arho3[0][0],&arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0], - &errorflag); - if (errorflag) { - char str[128]; - sprintf(str,"MEAM library error %d",errorflag); - error->one(FLERR,str); - } - offset += numneigh_half[i]; - } - - comm->reverse_comm_pair(this); - - meam_dens_final_(&nlocal,&nmax,&eflag_either,&eflag_global,&eflag_atom, - &eng_vdwl,eatom,&ntype,type,fmap, - &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0], - &arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0],gamma,dgamma1, - dgamma2,dgamma3,rho,rho0,rho1,rho2,rho3,frhop,&errorflag); - if (errorflag) { - char str[128]; - sprintf(str,"MEAM library error %d",errorflag); - error->one(FLERR,str); - } - - comm->forward_comm_pair(this); - - offset = 0; - - // vptr is first value in vatom if it will be used by meam_force() - // else vatom may not exist, so pass dummy ptr - - double *vptr; - if (vflag_atom) vptr = &vatom[0][0]; - else vptr = &cutmax; - - for (ii = 0; ii < inum_half; ii++) { - i = ilist_half[ii]; - ifort = i+1; - meam_force_(&ifort,&nmax,&eflag_either,&eflag_global,&eflag_atom, - &vflag_atom,&eng_vdwl,eatom,&ntype,type,fmap,&x[0][0], - &numneigh_half[i],firstneigh_half[i], - &numneigh_full[i],firstneigh_full[i], - &scrfcn[offset],&dscrfcn[offset],&fcpair[offset], - dgamma1,dgamma2,dgamma3,rho0,rho1,rho2,rho3,frhop, - &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0],&arho3b[0][0], - &t_ave[0][0],&tsq_ave[0][0],&f[0][0],vptr,&errorflag); - if (errorflag) { - char str[128]; - sprintf(str,"MEAM library error %d",errorflag); - error->one(FLERR,str); - } - offset += numneigh_half[i]; - } - - // change neighbor list indices back to C indexing - - neigh_f2c(inum_half,ilist_half,numneigh_half,firstneigh_half); - neigh_f2c(inum_half,ilist_half,numneigh_full,firstneigh_full); - - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- */ - -void PairMEAM::allocate() -{ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - - map = new int[n+1]; - fmap = new int[n]; -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairMEAM::settings(int narg, char **/*arg*/) -{ - if (narg != 0) error->all(FLERR,"Illegal pair_style command"); -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairMEAM::coeff(int narg, char **arg) -{ - int i,j,m,n; - - if (!allocated) allocate(); - - if (narg < 6) error->all(FLERR,"Incorrect args for pair coefficients"); - - // insure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // read MEAM element names between 2 filenames - // nelements = # of MEAM elements - // elements = list of unique element names - - if (nelements) { - for (i = 0; i < nelements; i++) delete [] elements[i]; - delete [] elements; - delete [] mass; - } - nelements = narg - 4 - atom->ntypes; - if (nelements < 1) error->all(FLERR,"Incorrect args for pair coefficients"); - elements = new char*[nelements]; - mass = new double[nelements]; - - for (i = 0; i < nelements; i++) { - n = strlen(arg[i+3]) + 1; - elements[i] = new char[n]; - strcpy(elements[i],arg[i+3]); - } - - // read MEAM library and parameter files - // pass all parameters to MEAM package - // tell MEAM package that setup is done - - read_files(arg[2],arg[2+nelements+1]); - meam_setup_done_(&cutmax); - - // read args that map atom types to MEAM elements - // map[i] = which element the Ith atom type is, -1 if not mapped - - for (i = 4 + nelements; i < narg; i++) { - m = i - (4+nelements) + 1; - for (j = 0; j < nelements; j++) - if (strcmp(arg[i],elements[j]) == 0) break; - if (j < nelements) map[m] = j; - else if (strcmp(arg[i],"NULL") == 0) map[m] = -1; - else error->all(FLERR,"Incorrect args for pair coefficients"); - } - - // clear setflag since coeff() called once with I,J = * * - - n = atom->ntypes; - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - - // set setflag i,j for type pairs where both are mapped to elements - // set mass for i,i in atom class - - int count = 0; - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - if (map[i] >= 0 && map[j] >= 0) { - setflag[i][j] = 1; - if (i == j) atom->set_mass(FLERR,i,mass[map[i]]); - count++; - } - - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairMEAM::init_style() -{ - if (force->newton_pair == 0) - error->all(FLERR,"Pair style MEAM requires newton pair on"); - - // need full and half neighbor list - - int irequest_full = neighbor->request(this,instance_me); - neighbor->requests[irequest_full]->id = 1; - neighbor->requests[irequest_full]->half = 0; - neighbor->requests[irequest_full]->full = 1; - int irequest_half = neighbor->request(this,instance_me); - neighbor->requests[irequest_half]->id = 2; - - // setup Fortran-style mapping array needed by MEAM package - // fmap is indexed from 1:ntypes by Fortran and stores a Fortran index - // if type I is not a MEAM atom, fmap stores a 0 - - for (int i = 1; i <= atom->ntypes; i++) fmap[i-1] = map[i] + 1; -} - -/* ---------------------------------------------------------------------- - neighbor callback to inform pair style of neighbor list to use - half or full -------------------------------------------------------------------------- */ - -void PairMEAM::init_list(int id, NeighList *ptr) -{ - if (id == 1) listfull = ptr; - else if (id == 2) listhalf = ptr; -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairMEAM::init_one(int /*i*/, int /*j*/) -{ - return cutmax; -} - -/* ---------------------------------------------------------------------- */ - -void PairMEAM::read_files(char *globalfile, char *userfile) -{ - // open global meamf file on proc 0 - - FILE *fp; - if (comm->me == 0) { - fp = force->open_potential(globalfile); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open MEAM potential file %s",globalfile); - error->one(FLERR,str); - } - } - - // allocate parameter arrays - - int params_per_line = 19; - - int *lat = new int[nelements]; - int *ielement = new int[nelements]; - int *ibar = new int[nelements]; - double *z = new double[nelements]; - double *atwt = new double[nelements]; - double *alpha = new double[nelements]; - double *b0 = new double[nelements]; - double *b1 = new double[nelements]; - double *b2 = new double[nelements]; - double *b3 = new double[nelements]; - double *alat = new double[nelements]; - double *esub = new double[nelements]; - double *asub = new double[nelements]; - double *t0 = new double[nelements]; - double *t1 = new double[nelements]; - double *t2 = new double[nelements]; - double *t3 = new double[nelements]; - double *rozero = new double[nelements]; - - bool *found = new bool[nelements]; - for (int i = 0; i < nelements; i++) found[i] = false; - - // read each set of params from global MEAM file - // one set of params can span multiple lines - // store params if element name is in element list - // if element name appears multiple times, only store 1st entry - - int i,n,nwords; - char **words = new char*[params_per_line+1]; - char line[MAXLINE],*ptr; - int eof = 0; - - int nset = 0; - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - - // strip comment, skip line if blank - - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - if (nwords == 0) continue; - - // concatenate additional lines until have params_per_line words - - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in MEAM potential file"); - - // words = ptrs to all words in line - // strip single and double quotes from words - - nwords = 0; - words[nwords++] = strtok(line,"' \t\n\r\f"); - while ((words[nwords++] = strtok(NULL,"' \t\n\r\f"))) continue; - - // skip if element name isn't in element list - - for (i = 0; i < nelements; i++) - if (strcmp(words[0],elements[i]) == 0) break; - if (i >= nelements) continue; - - // skip if element already appeared - - if (found[i] == true) continue; - found[i] = true; - - // map lat string to an integer - - if (strcmp(words[1],"fcc") == 0) lat[i] = FCC; - else if (strcmp(words[1],"bcc") == 0) lat[i] = BCC; - else if (strcmp(words[1],"hcp") == 0) lat[i] = HCP; - else if (strcmp(words[1],"dim") == 0) lat[i] = DIM; - else if (strcmp(words[1],"dia") == 0) lat[i] = DIAMOND; - else error->all(FLERR,"Unrecognized lattice type in MEAM file 1"); - - // store parameters - - z[i] = atof(words[2]); - ielement[i] = atoi(words[3]); - atwt[i] = atof(words[4]); - alpha[i] = atof(words[5]); - b0[i] = atof(words[6]); - b1[i] = atof(words[7]); - b2[i] = atof(words[8]); - b3[i] = atof(words[9]); - alat[i] = atof(words[10]); - esub[i] = atof(words[11]); - asub[i] = atof(words[12]); - t0[i] = atof(words[13]); - t1[i] = atof(words[14]); - t2[i] = atof(words[15]); - t3[i] = atof(words[16]); - rozero[i] = atof(words[17]); - ibar[i] = atoi(words[18]); - - nset++; - } - - // error if didn't find all elements in file - - if (nset != nelements) - error->all(FLERR,"Did not find all elements in MEAM library file"); - - // pass element parameters to MEAM package - - meam_setup_global_(&nelements,lat,z,ielement,atwt,alpha,b0,b1,b2,b3, - alat,esub,asub,t0,t1,t2,t3,rozero,ibar); - - // set element masses - - for (i = 0; i < nelements; i++) mass[i] = atwt[i]; - - // clean-up memory - - delete [] words; - - delete [] lat; - delete [] ielement; - delete [] ibar; - delete [] z; - delete [] atwt; - delete [] alpha; - delete [] b0; - delete [] b1; - delete [] b2; - delete [] b3; - delete [] alat; - delete [] esub; - delete [] asub; - delete [] t0; - delete [] t1; - delete [] t2; - delete [] t3; - delete [] rozero; - delete [] found; - - // done if user param file is NULL - - if (strcmp(userfile,"NULL") == 0) return; - - // open user param file on proc 0 - - if (comm->me == 0) { - fp = force->open_potential(userfile); - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open MEAM potential file %s",userfile); - error->one(FLERR,str); - } - } - - // read settings - // pass them one at a time to MEAM package - // match strings to list of corresponding ints - - int which; - double value; - int nindex,index[3]; - int maxparams = 6; - char **params = new char*[maxparams]; - int nparams; - - eof = 0; - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - - // strip comment, skip line if blank - - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nparams = atom->count_words(line); - if (nparams == 0) continue; - - // words = ptrs to all words in line - - nparams = 0; - params[nparams++] = strtok(line,"=(), '\t\n\r\f"); - while (nparams < maxparams && - (params[nparams++] = strtok(NULL,"=(), '\t\n\r\f"))) - continue; - nparams--; - - for (which = 0; which < nkeywords; which++) - if (strcmp(params[0],keywords[which]) == 0) break; - if (which == nkeywords) { - char str[128]; - snprintf(str,128,"Keyword %s in MEAM parameter file not recognized", - params[0]); - error->all(FLERR,str); - } - nindex = nparams - 2; - for (i = 0; i < nindex; i++) index[i] = atoi(params[i+1]); - - // map lattce_meam value to an integer - - if (which == 4) { - if (strcmp(params[nparams-1],"fcc") == 0) value = FCC; - else if (strcmp(params[nparams-1],"bcc") == 0) value = BCC; - else if (strcmp(params[nparams-1],"hcp") == 0) value = HCP; - else if (strcmp(params[nparams-1],"dim") == 0) value = DIM; - else if (strcmp(params[nparams-1],"dia") == 0) value = DIAMOND; - else if (strcmp(params[nparams-1],"b1") == 0) value = B1; - else if (strcmp(params[nparams-1],"c11") == 0) value = C11; - else if (strcmp(params[nparams-1],"l12") == 0) value = L12; - else if (strcmp(params[nparams-1],"b2") == 0) value = B2; - else error->all(FLERR,"Unrecognized lattice type in MEAM file 2"); - } - else value = atof(params[nparams-1]); - - // pass single setting to MEAM package - - int errorflag = 0; - meam_setup_param_(&which,&value,&nindex,index,&errorflag); - if (errorflag) { - char str[128]; - sprintf(str,"MEAM library error %d",errorflag); - error->all(FLERR,str); - } - } - - delete [] params; -} - -/* ---------------------------------------------------------------------- */ - -int PairMEAM::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) -{ - int i,j,k,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = rho0[j]; - buf[m++] = rho1[j]; - buf[m++] = rho2[j]; - buf[m++] = rho3[j]; - buf[m++] = frhop[j]; - buf[m++] = gamma[j]; - buf[m++] = dgamma1[j]; - buf[m++] = dgamma2[j]; - buf[m++] = dgamma3[j]; - buf[m++] = arho2b[j]; - buf[m++] = arho1[j][0]; - buf[m++] = arho1[j][1]; - buf[m++] = arho1[j][2]; - buf[m++] = arho2[j][0]; - buf[m++] = arho2[j][1]; - buf[m++] = arho2[j][2]; - buf[m++] = arho2[j][3]; - buf[m++] = arho2[j][4]; - buf[m++] = arho2[j][5]; - for (k = 0; k < 10; k++) buf[m++] = arho3[j][k]; - buf[m++] = arho3b[j][0]; - buf[m++] = arho3b[j][1]; - buf[m++] = arho3b[j][2]; - buf[m++] = t_ave[j][0]; - buf[m++] = t_ave[j][1]; - buf[m++] = t_ave[j][2]; - buf[m++] = tsq_ave[j][0]; - buf[m++] = tsq_ave[j][1]; - buf[m++] = tsq_ave[j][2]; - } - - return m; -} - -/* ---------------------------------------------------------------------- */ - -void PairMEAM::unpack_forward_comm(int n, int first, double *buf) -{ - int i,k,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - rho0[i] = buf[m++]; - rho1[i] = buf[m++]; - rho2[i] = buf[m++]; - rho3[i] = buf[m++]; - frhop[i] = buf[m++]; - gamma[i] = buf[m++]; - dgamma1[i] = buf[m++]; - dgamma2[i] = buf[m++]; - dgamma3[i] = buf[m++]; - arho2b[i] = buf[m++]; - arho1[i][0] = buf[m++]; - arho1[i][1] = buf[m++]; - arho1[i][2] = buf[m++]; - arho2[i][0] = buf[m++]; - arho2[i][1] = buf[m++]; - arho2[i][2] = buf[m++]; - arho2[i][3] = buf[m++]; - arho2[i][4] = buf[m++]; - arho2[i][5] = buf[m++]; - for (k = 0; k < 10; k++) arho3[i][k] = buf[m++]; - arho3b[i][0] = buf[m++]; - arho3b[i][1] = buf[m++]; - arho3b[i][2] = buf[m++]; - t_ave[i][0] = buf[m++]; - t_ave[i][1] = buf[m++]; - t_ave[i][2] = buf[m++]; - tsq_ave[i][0] = buf[m++]; - tsq_ave[i][1] = buf[m++]; - tsq_ave[i][2] = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -int PairMEAM::pack_reverse_comm(int n, int first, double *buf) -{ - int i,k,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - buf[m++] = rho0[i]; - buf[m++] = arho2b[i]; - buf[m++] = arho1[i][0]; - buf[m++] = arho1[i][1]; - buf[m++] = arho1[i][2]; - buf[m++] = arho2[i][0]; - buf[m++] = arho2[i][1]; - buf[m++] = arho2[i][2]; - buf[m++] = arho2[i][3]; - buf[m++] = arho2[i][4]; - buf[m++] = arho2[i][5]; - for (k = 0; k < 10; k++) buf[m++] = arho3[i][k]; - buf[m++] = arho3b[i][0]; - buf[m++] = arho3b[i][1]; - buf[m++] = arho3b[i][2]; - buf[m++] = t_ave[i][0]; - buf[m++] = t_ave[i][1]; - buf[m++] = t_ave[i][2]; - buf[m++] = tsq_ave[i][0]; - buf[m++] = tsq_ave[i][1]; - buf[m++] = tsq_ave[i][2]; - } - - return m; -} - -/* ---------------------------------------------------------------------- */ - -void PairMEAM::unpack_reverse_comm(int n, int *list, double *buf) -{ - int i,j,k,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - rho0[j] += buf[m++]; - arho2b[j] += buf[m++]; - arho1[j][0] += buf[m++]; - arho1[j][1] += buf[m++]; - arho1[j][2] += buf[m++]; - arho2[j][0] += buf[m++]; - arho2[j][1] += buf[m++]; - arho2[j][2] += buf[m++]; - arho2[j][3] += buf[m++]; - arho2[j][4] += buf[m++]; - arho2[j][5] += buf[m++]; - for (k = 0; k < 10; k++) arho3[j][k] += buf[m++]; - arho3b[j][0] += buf[m++]; - arho3b[j][1] += buf[m++]; - arho3b[j][2] += buf[m++]; - t_ave[j][0] += buf[m++]; - t_ave[j][1] += buf[m++]; - t_ave[j][2] += buf[m++]; - tsq_ave[j][0] += buf[m++]; - tsq_ave[j][1] += buf[m++]; - tsq_ave[j][2] += buf[m++]; - } -} - -/* ---------------------------------------------------------------------- - memory usage of local atom-based arrays -------------------------------------------------------------------------- */ - -double PairMEAM::memory_usage() -{ - double bytes = 11 * nmax * sizeof(double); - bytes += (3 + 6 + 10 + 3 + 3 + 3) * nmax * sizeof(double); - bytes += 3 * maxneigh * sizeof(double); - return bytes; -} - -/* ---------------------------------------------------------------------- - strip special bond flags from neighbor list entries - are not used with MEAM - need to do here so Fortran lib doesn't see them - done once per reneighbor so that neigh_f2c and neigh_c2f don't see them -------------------------------------------------------------------------- */ - -void PairMEAM::neigh_strip(int inum, int *ilist, - int *numneigh, int **firstneigh) -{ - int i,j,ii,jnum; - int *jlist; - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - for (j = 0; j < jnum; j++) jlist[j] &= NEIGHMASK; - } -} - -/* ---------------------------------------------------------------------- - toggle neighbor list indices between zero- and one-based values - needed for access by MEAM Fortran library -------------------------------------------------------------------------- */ - -void PairMEAM::neigh_f2c(int inum, int *ilist, int *numneigh, int **firstneigh) -{ - int i,j,ii,jnum; - int *jlist; - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - for (j = 0; j < jnum; j++) jlist[j]--; - } -} - -void PairMEAM::neigh_c2f(int inum, int *ilist, int *numneigh, int **firstneigh) -{ - int i,j,ii,jnum; - int *jlist; - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - for (j = 0; j < jnum; j++) jlist[j]++; - } -} diff --git a/src/MEAM/pair_meam.h b/src/MEAM/pair_meam.h deleted file mode 100644 index 24aec1c3ed..0000000000 --- a/src/MEAM/pair_meam.h +++ /dev/null @@ -1,159 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(meam,PairMEAM) - -#else - -#ifndef LMP_PAIR_MEAM_H -#define LMP_PAIR_MEAM_H - -extern "C" { - void meam_setup_global_(int *, int *, double *, int *, double *, double *, - double *, double *, double *, double *, double *, - double *, double *, double *, double *, double *, - double *, double *, int *); - void meam_setup_param_(int *, double *, int *, int *, int *); - void meam_setup_done_(double *); - - void meam_dens_init_(int *, int *, int *, int *, int *, - double *, int *, int *, int *, int *, - double *, double *, double *, double *, - double *, double *, - double *, double *, double *, double *, double *, - int *); - - void meam_dens_final_(int *, int *, int *, int *, int *, double *, double *, - int *, int *, int *, - double *, double *, double *, double *, - double *, double *, double *, - double *, double *, double *, double *, - double *, double *, - double *, double *, double *, double *, int *); - - void meam_force_(int *, int *, int *, int *, int *, int *, - double *, double *, int *, int *, int *, - double *, int *, int *, int *, int *, double *, double *, - double *, double *, double *, double *, double *, double *, - double *, double *, double *, double *, double *, double *, - double *, double *, double *, double *, double *, double *, int *); - - void meam_cleanup_(); -} - - -#include "pair.h" - -namespace LAMMPS_NS { - -class PairMEAM : public Pair { - public: - PairMEAM(class LAMMPS *); - ~PairMEAM(); - void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - void init_style(); - void init_list(int, class NeighList *); - double init_one(int, int); - - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); - int pack_reverse_comm(int, int, double *); - void unpack_reverse_comm(int, int *, double *); - double memory_usage(); - - private: - double cutmax; // max cutoff for all elements - int nelements; // # of unique elements - char **elements; // names of unique elements - double *mass; // mass of each element - - int *map; // mapping from atom types to elements - int *fmap; // Fortran version of map array for MEAM lib - - int maxneigh; - double *scrfcn,*dscrfcn,*fcpair; - - int nmax; - double *rho,*rho0,*rho1,*rho2,*rho3,*frhop; - double *gamma,*dgamma1,*dgamma2,*dgamma3,*arho2b; - double **arho1,**arho2,**arho3,**arho3b,**t_ave,**tsq_ave; - - void allocate(); - void read_files(char *, char *); - void neigh_strip(int, int *, int *, int **); - void neigh_f2c(int, int *, int *, int **); - void neigh_c2f(int, int *, int *, int **); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -W: The pair_style meam command is unsupported. Please use pair_style meam/c instead - -UNDOCUMENTED - -E: MEAM library error %d - -A call to the MEAM Fortran library returned an error. - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -E: Pair style MEAM requires newton pair on - -See the newton command. This is a restriction to use the MEAM -potential. - -E: Cannot open MEAM potential file %s - -The specified MEAM potential file cannot be opened. Check that the -path and name are correct. - -E: Incorrect format in MEAM potential file - -Incorrect number of words per line in the potential file. - -E: Unrecognized lattice type in MEAM file 1 - -The lattice type in an entry of the MEAM library file is not -valid. - -E: Did not find all elements in MEAM library file - -The requested elements were not found in the MEAM file. - -E: Keyword %s in MEAM parameter file not recognized - -Self-explanatory. - -E: Unrecognized lattice type in MEAM file 2 - -The lattice type in an entry of the MEAM parameter file is not -valid. - -*/ diff --git a/src/MISC/xdr_compat.cpp b/src/MISC/xdr_compat.cpp index 0f4d73cdd9..2d8d0ce7e5 100644 --- a/src/MISC/xdr_compat.cpp +++ b/src/MISC/xdr_compat.cpp @@ -70,7 +70,7 @@ static xdr_uint32_t xdr_swapbytes(xdr_uint32_t x) static xdr_uint32_t xdr_htonl(xdr_uint32_t x) { short s=0x0F00; - if( *((char *)&s)==(char)0x0F) { + if (*((char *)&s)==(char)0x0F) { /* bigendian, do nothing */ return x; } else { @@ -82,7 +82,7 @@ static xdr_uint32_t xdr_htonl(xdr_uint32_t x) static xdr_uint32_t xdr_ntohl(xdr_uint32_t x) { short s=0x0F00; - if( *((char *)&s)==(char)0x0F) { + if (*((char *)&s)==(char)0x0F) { /* bigendian, do nothing */ return x; } else { diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index 7fb7ce4c27..18763e1b76 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -36,7 +36,7 @@ AngleCosine::AngleCosine(LAMMPS *lmp) : Angle(lmp) {} AngleCosine::~AngleCosine() { - if (allocated) { + if (allocated && !copymode) { memory->destroy(setflag); memory->destroy(k); } diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h index ac50a67468..f2406bc5dd 100644 --- a/src/MOLECULE/angle_cosine.h +++ b/src/MOLECULE/angle_cosine.h @@ -30,17 +30,17 @@ class AngleCosine : public Angle { AngleCosine(class LAMMPS *); virtual ~AngleCosine(); virtual void compute(int, int); - void coeff(int, char **); + virtual void coeff(int, char **); double equilibrium_angle(int); void write_restart(FILE *); - void read_restart(FILE *); + virtual void read_restart(FILE *); void write_data(FILE *); double single(int, int, int, int); protected: double *k; - void allocate(); + virtual void allocate(); }; } diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 2867865497..6c1af54dcf 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -381,17 +382,18 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword) if (strspn(line," \t\n") == strlen(line)) continue; // blank line if (line[0] == '#') continue; // comment char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - fgets(line,MAXLINE,fp); // no match, skip section + if (strcmp(word,keyword) == 0) break; // matching keyword + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section param_extract(tb,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + for (int i = 0; i < tb->ninput; i++) + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); } // read args on 2nd line of section // allocate table arrays for file values - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); param_extract(tb,line); memory->create(tb->afile,tb->ninput,"angle:afile"); memory->create(tb->efile,tb->ninput,"angle:efile"); @@ -399,15 +401,24 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword) // read a,e,f table values from file - int itmp; - fgets(line,MAXLINE,fp); + int cerror = 0; + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); for (int i = 0; i < tb->ninput; i++) { - fgets(line,MAXLINE,fp); - sscanf(line,"%d %lg %lg %lg", - &itmp,&tb->afile[i],&tb->efile[i],&tb->ffile[i]); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + if (3 != sscanf(line,"%*d %lg %lg %lg", + &tb->afile[i],&tb->efile[i],&tb->ffile[i])) ++cerror; } fclose(fp); + + // warn if data was read incompletely, e.g. columns were missing + + if (cerror) { + char str[128]; + sprintf(str,"%d of %d lines in table were incomplete or could not be" + " parsed completely",cerror,tb->ninput); + error->warning(FLERR,str); + } } /* ---------------------------------------------------------------------- diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index 279f4fb2d4..57091903af 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -204,7 +204,7 @@ double BondGromos::single(int type, double rsq, int /*i*/, int /*j*/, void *BondGromos::extract( char *str, int &dim ) { dim = 1; - if( strcmp(str,"kappa")==0) return (void*) k; - if( strcmp(str,"r0")==0) return (void*) r0; + if (strcmp(str,"kappa")==0) return (void*) k; + if (strcmp(str,"r0")==0) return (void*) r0; return NULL; } diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index f795610b37..fb4581d0d6 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -207,8 +207,8 @@ double BondHarmonic::single(int type, double rsq, int /*i*/, int /*j*/, void *BondHarmonic::extract( char *str, int &dim ) { dim = 1; - if( strcmp(str,"kappa")==0) return (void*) k; - if( strcmp(str,"r0")==0) return (void*) r0; + if (strcmp(str,"kappa")==0) return (void*) k; + if (strcmp(str,"r0")==0) return (void*) r0; return NULL; } diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 392904149d..c75779922a 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -26,6 +26,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -310,17 +311,18 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line if (line[0] == '#') continue; // comment char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - fgets(line,MAXLINE,fp); // no match, skip section + if (strcmp(word,keyword) == 0) break; // matching keyword + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section param_extract(tb,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + for (int i = 0; i < tb->ninput; i++) + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); } // read args on 2nd line of section // allocate table arrays for file values - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); param_extract(tb,line); memory->create(tb->rfile,tb->ninput,"bond:rfile"); memory->create(tb->efile,tb->ninput,"bond:efile"); @@ -328,16 +330,15 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) // read r,e,f table values from file - int itmp; int cerror = 0; int r0idx = -1; - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); for (int i = 0; i < tb->ninput; i++) { if (NULL == fgets(line,MAXLINE,fp)) error->one(FLERR,"Premature end of file in bond table"); - if (4 != sscanf(line,"%d %lg %lg %lg", - &itmp,&tb->rfile[i],&tb->efile[i],&tb->ffile[i])) ++cerror; + if (3 != sscanf(line,"%*d %lg %lg %lg", + &tb->rfile[i],&tb->efile[i],&tb->ffile[i])) ++cerror; if (tb->efile[i] < emin) { emin = tb->efile[i]; r0idx = i; @@ -369,8 +370,6 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) fright = - (enext-e) / (rnext-r); if (f < fleft && f < fright) ferror++; if (f > fleft && f > fright) ferror++; - //printf("Values %d: %g %g %g\n",i,r,e,f); - //printf(" secant %d %d %g: %g %g %g\n",i,ferror,r,fleft,fright,f); } if (ferror) { diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp index 31d7cba54d..8ed3d3a84c 100644 --- a/src/MOLECULE/improper_umbrella.cpp +++ b/src/MOLECULE/improper_umbrella.cpp @@ -189,17 +189,17 @@ void ImproperUmbrella::compute(int eflag, int vflag) dahy = ary-c*hry; dahz = arz-c*hrz; - f2[0] = (dhay*vb1z - dhaz*vb1y)*rar; - f2[1] = (dhaz*vb1x - dhax*vb1z)*rar; - f2[2] = (dhax*vb1y - dhay*vb1x)*rar; + f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a; + f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a; + f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a; - f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar; - f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar; - f3[2] = (-dhax*vb2y + dhay*vb2x)*rar; + f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a; + f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a; + f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a; - f4[0] = dahx*rhr; - f4[1] = dahy*rhr; - f4[2] = dahz*rhr; + f4[0] = dahx*rhr*a; + f4[1] = dahy*rhr*a; + f4[2] = dahz*rhr*a; f1[0] = -(f2[0] + f3[0] + f4[0]); f1[1] = -(f2[1] + f3[1] + f4[1]); @@ -208,27 +208,27 @@ void ImproperUmbrella::compute(int eflag, int vflag) // apply force to each of 4 atoms if (newton_bond || i1 < nlocal) { - f[i1][0] += f1[0]*a; - f[i1][1] += f1[1]*a; - f[i1][2] += f1[2]*a; + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; } if (newton_bond || i2 < nlocal) { - f[i2][0] += f3[0]*a; - f[i2][1] += f3[1]*a; - f[i2][2] += f3[2]*a; + f[i2][0] += f3[0]; + f[i2][1] += f3[1]; + f[i2][2] += f3[2]; } if (newton_bond || i3 < nlocal) { - f[i3][0] += f2[0]*a; - f[i3][1] += f2[1]*a; - f[i3][2] += f2[2]*a; + f[i3][0] += f2[0]; + f[i3][1] += f2[1]; + f[i3][2] += f2[2]; } if (newton_bond || i4 < nlocal) { - f[i4][0] += f4[0]*a; - f[i4][1] += f4[1]*a; - f[i4][2] += f4[2]*a; + f[i4][0] += f4[0]; + f[i4][1] += f4[1]; + f[i4][2] += f4[2]; } if (evflag) { @@ -247,7 +247,7 @@ void ImproperUmbrella::compute(int eflag, int vflag) vb3y = x[i4][1] - x[i3][1]; vb3z = x[i4][2] - x[i3][2]; - ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4, + ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f2,f4, vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); } } diff --git a/src/Makefile b/src/Makefile index 1fda92b2c4..f1030ae08f 100644 --- a/src/Makefile +++ b/src/Makefile @@ -13,12 +13,13 @@ ARLIB = liblammps_$@.a SHLIB = liblammps_$@.so ARLINK = liblammps.a SHLINK = liblammps.so +TMPNAME= tmp_$@_name OBJDIR = Obj_$@ OBJSHDIR = Obj_shared_$@ SRC = $(wildcard *.cpp) -INC = $(filter-out lmpinstalledpkgs.h,$(wildcard *.h)) +INC = $(filter-out lmpinstalledpkgs.h lmpgitversion.h,$(wildcard *.h)) OBJ = $(SRC:.cpp=.o) SRCLIB = $(filter-out main.cpp,$(SRC)) @@ -53,30 +54,30 @@ endif # PACKEXT = subset that require an external (downloaded) library PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \ - granular kim kokkos kspace latte manybody mc meam message misc \ + granular kim kokkos kspace latte manybody mc message misc \ molecule mpiio mscg opt peri poems \ - python qeq reax replica rigid shock snap spin srd voronoi + python qeq replica rigid shock snap spin srd voronoi -PACKUSER = user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \ +PACKUSER = user-adios user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \ user-diffraction user-dpd user-drude user-eff user-fep user-h5md \ user-intel user-lb user-manifold user-meamc user-meso \ user-mgpt user-misc user-mofff user-molfile \ user-netcdf user-omp user-phonon user-plumed user-ptm user-qmmm \ user-qtb user-quip user-reaxc user-scafacos user-smd user-smtbq \ - user-sdpd user-sph user-tally user-uef user-vtk + user-sdpd user-sph user-tally user-uef user-vtk user-yaff -PACKLIB = compress gpu kim kokkos latte meam message mpiio mscg poems \ - python reax voronoi \ - user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \ +PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems \ + python voronoi \ + user-adios user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \ user-netcdf user-plumed user-qmmm user-quip user-scafacos \ user-smd user-vtk PACKSYS = compress mpiio python user-lb -PACKINT = gpu kokkos meam message poems reax user-atc user-awpmd user-colvars +PACKINT = gpu kokkos message poems user-atc user-awpmd user-colvars PACKEXT = kim latte mscg voronoi \ - user-h5md user-molfile user-netcdf user-plumed user-qmmm user-quip \ + user-adios user-h5md user-molfile user-netcdf user-plumed user-qmmm user-quip \ user-smd user-vtk PACKALL = $(PACKAGE) $(PACKUSER) @@ -154,17 +155,42 @@ help: lmpinstalledpkgs.h: $(SRC) $(INC) @echo 'Gathering installed package information (may take a little while)' - @echo '#ifndef LMP_INSTALLED_PKGS_H' > lmpinstalledpkgs.tmp - @echo '#define LMP_INSTALLED_PKGS_H' >> lmpinstalledpkgs.tmp - @echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' >> lmpinstalledpkgs.tmp + @echo '#ifndef LMP_INSTALLED_PKGS_H' > ${TMPNAME}.lmpinstalled + @echo '#define LMP_INSTALLED_PKGS_H' >> ${TMPNAME}.lmpinstalled + @echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' >> ${TMPNAME}.lmpinstalled @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \ - [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package \(.*\)"/"\1",/' >> lmpinstalledpkgs.tmp || :; done - @echo ' NULL };' >> lmpinstalledpkgs.tmp - @echo '#endif' >> lmpinstalledpkgs.tmp + [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package \(.*\)"/"\1",/' >> ${TMPNAME}.lmpinstalled || :; done + @echo ' NULL };' >> ${TMPNAME}.lmpinstalled + @echo '#endif' >> ${TMPNAME}.lmpinstalled @if [ -f lmpinstalledpkgs.h ]; \ - then test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \ - mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp ; \ - else mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h ; fi + then test "`diff --brief ${TMPNAME}.lmpinstalled lmpinstalledpkgs.h`" != "" && \ + mv ${TMPNAME}.lmpinstalled lmpinstalledpkgs.h || rm ${TMPNAME}.lmpinstalled ; \ + else mv ${TMPNAME}.lmpinstalled lmpinstalledpkgs.h ; fi + +gitversion: + @echo 'Gathering git version information' + @echo '#ifndef LMP_GIT_VERSION_H' > ${TMPNAME}.lmpgitversion + @echo '#define LMP_GIT_VERSION_H' >> ${TMPNAME}.lmpgitversion + @if (type git && test -e ../.git ) >> /dev/null 2>> /dev/null ; then \ + git='true'; \ + commit=$$(git rev-parse HEAD); \ + branch=$$(git rev-parse --abbrev-ref HEAD); \ + describe=$$(git describe --dirty=-modified); \ + else \ + git='false' ; \ + commit='(unknown)' ; \ + branch='(unknown)' ; \ + describe='(unknown)' ; \ + fi ; \ + echo "const bool LAMMPS_NS::LAMMPS::has_git_info = $${git};" >> ${TMPNAME}.lmpgitversion ; \ + echo "const char LAMMPS_NS::LAMMPS::git_commit[] = \"$${commit}\";" >> ${TMPNAME}.lmpgitversion ; \ + echo "const char LAMMPS_NS::LAMMPS::git_branch[] = \"$${branch}\";" >> ${TMPNAME}.lmpgitversion ; \ + echo "const char LAMMPS_NS::LAMMPS::git_descriptor[] = \"$${describe}\";" >> ${TMPNAME}.lmpgitversion + @echo '#endif' >> ${TMPNAME}.lmpgitversion + @if [ -f lmpgitversion.h ]; \ + then test "`diff --brief ${TMPNAME}.lmpgitversion lmpgitversion.h`" != "" && \ + mv ${TMPNAME}.lmpgitversion lmpgitversion.h || rm ${TMPNAME}.lmpgitversion ; \ + else mv ${TMPNAME}.lmpgitversion lmpgitversion.h ; fi # Build LAMMPS in one of 4 modes # exe = exe with static compile in Obj_machine (default) @@ -179,7 +205,7 @@ lmpinstalledpkgs.h: $(SRC) $(INC) -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@ @if [ ! -d $(objdir) ]; then mkdir $(objdir); fi @$(SHELL) Make.sh style - @$(MAKE) $(MFLAGS) lmpinstalledpkgs.h + @$(MAKE) $(MFLAGS) lmpinstalledpkgs.h gitversion @echo 'Compiling LAMMPS for machine $@' @if [ -f MAKE/MACHINES/Makefile.$@ ]; \ then cp MAKE/MACHINES/Makefile.$@ $(objdir)/Makefile; fi diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp index 199dd94f3d..280c2d91e2 100644 --- a/src/PYTHON/fix_python_invoke.cpp +++ b/src/PYTHON/fix_python_invoke.cpp @@ -24,7 +24,7 @@ #include "update.h" #include "respa.h" #include "error.h" -#include "python.h" +#include "lmppython.h" #include "python_compat.h" using namespace LAMMPS_NS; diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp index b330ab7945..ec21dbeadd 100644 --- a/src/PYTHON/fix_python_move.cpp +++ b/src/PYTHON/fix_python_move.cpp @@ -25,7 +25,7 @@ #include "force.h" #include "memory.h" #include "neigh_list.h" -#include "python.h" +#include "lmppython.h" #include "error.h" #include "python_compat.h" diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp index 223129f7d6..4899e5e2ef 100644 --- a/src/PYTHON/pair_python.cpp +++ b/src/PYTHON/pair_python.cpp @@ -26,7 +26,7 @@ #include "memory.h" #include "update.h" #include "neigh_list.h" -#include "python.h" +#include "lmppython.h" #include "error.h" #include "python_compat.h" @@ -401,9 +401,9 @@ double PairPython::init_one(int, int) /* ---------------------------------------------------------------------- */ -double PairPython::single(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, - double &fforce) +double PairPython::single(int /* i */, int /* j */, int itype, int jtype, + double rsq, double /* factor_coul */, + double factor_lj, double &fforce) { // with hybrid/overlay we might get called for skipped types if (skip_types[itype] || skip_types[jtype]) { diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index cc5edaf3f5..aaa4f74c69 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -16,7 +16,7 @@ ------------------------------------------------------------------------- */ #include -#include "python.h" +#include "lmppython.h" #include "force.h" #include "input.h" #include "variable.h" diff --git a/src/Purge.list b/src/Purge.list index 430f842d7c..a02697d2bf 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -24,9 +24,24 @@ style_nstencil.h style_ntopo.h # other auto-generated files lmpinstalledpkgs.h +lmpgitversion.h # removed on 15 March 2019 fix_wall_gran_omp.h fix_wall_gran_omp.cpp +# renamed on 7 January 2019 +pair_lebedeva.cpp +pair_lebedeva.h +# removed on 12 December 2018 +pair_reax.cpp +pair_reax.h +pair_reax_fortran.h +fix_reax_bonds.cpp +fix_reax_bonds.h +pair_meam.cpp +pair_meam.h +# removed on 27 September 2018 +pair_nb3b_harmonic_omp.h +pair_nb3b_harmonic_omp.cpp # renamed on 25 September 2018 compute_smd_triangle_mesh_vertices.h compute_smd_triangle_mesh_vertices.cpp diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 49e0a6d423..0ab010b7bb 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -100,6 +100,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : q1 = NULL; q2 = NULL; streitz_flag = 0; + reax_flag = 0; qv = NULL; comm_forward = comm_reverse = 1; @@ -117,6 +118,8 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[7],"coul/streitz") == 0) { streitz_flag = 1; + } else if (strcmp(arg[7],"reax/c") == 0) { + reax_flag = 1; } else { read_file(arg[7]); } @@ -138,7 +141,7 @@ FixQEq::~FixQEq() memory->destroy(shld); - if (!streitz_flag) { + if (!streitz_flag && !reax_flag) { memory->destroy(chi); memory->destroy(eta); memory->destroy(gamma); @@ -475,7 +478,7 @@ int FixQEq::pack_forward_comm(int n, int *list, double *buf, { int m; - if( pack_flag == 1) + if (pack_flag == 1) for(m = 0; m < n; m++) buf[m] = d[list[m]]; else if( pack_flag == 2 ) for(m = 0; m < n; m++) buf[m] = s[list[m]]; @@ -493,7 +496,7 @@ void FixQEq::unpack_forward_comm(int n, int first, double *buf) { int i, m; - if( pack_flag == 1) + if (pack_flag == 1) for(m = 0, i = first; m < n; m++, i++) d[i] = buf[m]; else if( pack_flag == 2) for(m = 0, i = first; m < n; m++, i++) s[i] = buf[m]; diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h index 2a022d28a9..9a3087840b 100644 --- a/src/QEQ/fix_qeq.h +++ b/src/QEQ/fix_qeq.h @@ -70,7 +70,7 @@ class FixQEq : public Fix { double *chi,*eta,*gamma,*zeta,*zcore; // qeq parameters double *chizj; double **shld; - int streitz_flag; + int streitz_flag, reax_flag; bigint ngroup; diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp index f496c7e6c0..ba88f4f1c3 100644 --- a/src/QEQ/fix_qeq_dynamic.cpp +++ b/src/QEQ/fix_qeq_dynamic.cpp @@ -103,7 +103,7 @@ void FixQEqDynamic::pre_force(int /*vflag*/) if (update->ntimestep % nevery) return; - if( atom->nmax > nmax ) reallocate_storage(); + if (atom->nmax > nmax) reallocate_storage(); inum = list->inum; ilist = list->ilist; @@ -251,7 +251,7 @@ int FixQEqDynamic::pack_forward_comm(int n, int *list, double *buf, { int m=0; - if( pack_flag == 1 ) + if (pack_flag == 1) for(m = 0; m < n; m++) buf[m] = atom->q[list[m]]; else if( pack_flag == 2 ) for(m = 0; m < n; m++) buf[m] = qf[list[m]]; @@ -265,7 +265,7 @@ void FixQEqDynamic::unpack_forward_comm(int n, int first, double *buf) { int i, m; - if( pack_flag == 1) + if (pack_flag == 1) for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; else if( pack_flag == 2) for(m = 0, i = first; m < n; m++, i++) qf[i] = buf[m]; diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp index 83c9907f1b..1e3686f99c 100644 --- a/src/QEQ/fix_qeq_fire.cpp +++ b/src/QEQ/fix_qeq_fire.cpp @@ -122,7 +122,7 @@ void FixQEqFire::pre_force(int /*vflag*/) if (ntimestep % nevery) return; - if( atom->nmax > nmax ) reallocate_storage(); + if (atom->nmax > nmax) reallocate_storage(); inum = list->inum; ilist = list->ilist; @@ -315,7 +315,7 @@ int FixQEqFire::pack_forward_comm(int n, int *list, double *buf, { int m = 0; - if( pack_flag == 1 ) + if (pack_flag == 1) for(m = 0; m < n; m++) buf[m] = atom->q[list[m]]; else if( pack_flag == 2 ) for(m = 0; m < n; m++) buf[m] = qf[list[m]]; @@ -329,7 +329,7 @@ void FixQEqFire::unpack_forward_comm(int n, int first, double *buf) { int i, m; - if( pack_flag == 1) + if (pack_flag == 1) for(m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; else if( pack_flag == 2) for(m = 0, i = first; m < n; m++, i++) qf[i] = buf[m]; diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index db2d800c06..9517343974 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -73,9 +73,9 @@ void FixQEqPoint::pre_force(int /*vflag*/) nlocal = atom->nlocal; - if( atom->nmax > nmax ) reallocate_storage(); + if (atom->nmax > nmax) reallocate_storage(); - if( nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE ) + if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) reallocate_matrix(); init_matvec(); diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 88cd1ab3ad..a74eee7d29 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -29,6 +29,7 @@ #include "update.h" #include "force.h" #include "group.h" +#include "pair.h" #include "kspace.h" #include "respa.h" #include "memory.h" @@ -39,7 +40,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ FixQEqShielded::FixQEqShielded(LAMMPS *lmp, int narg, char **arg) : - FixQEq(lmp, narg, arg) {} + FixQEq(lmp, narg, arg) { + if (reax_flag) extract_reax(); +} /* ---------------------------------------------------------------------- */ @@ -73,6 +76,22 @@ void FixQEqShielded::init() } +/* ---------------------------------------------------------------------- */ + +void FixQEqShielded::extract_reax() +{ + Pair *pair = force->pair_match("reax/c",1); + if (pair == NULL) error->all(FLERR,"No pair reax/c for fix qeq/shielded"); + int tmp; + chi = (double *) pair->extract("chi",tmp); + eta = (double *) pair->extract("eta",tmp); + gamma = (double *) pair->extract("gamma",tmp); + if (chi == NULL || eta == NULL || gamma == NULL) + error->all(FLERR, + "Fix qeq/slater could not extract params from pair reax/c"); +} + + /* ---------------------------------------------------------------------- */ void FixQEqShielded::init_shielding() @@ -117,9 +136,9 @@ void FixQEqShielded::pre_force(int /*vflag*/) nlocal = atom->nlocal; - if( atom->nmax > nmax ) reallocate_storage(); + if (atom->nmax > nmax) reallocate_storage(); - if( nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE ) + if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) reallocate_matrix(); init_matvec(); diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h index f9e1e0172e..dfdea2b719 100644 --- a/src/QEQ/fix_qeq_shielded.h +++ b/src/QEQ/fix_qeq_shielded.h @@ -32,6 +32,7 @@ class FixQEqShielded : public FixQEq { void pre_force(int); private: + void extract_reax(); void init_shielding(); void init_matvec(); void compute_H(); diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp index 81fdc73241..3443a519a2 100644 --- a/src/QEQ/fix_qeq_slater.cpp +++ b/src/QEQ/fix_qeq_slater.cpp @@ -114,9 +114,9 @@ void FixQEqSlater::pre_force(int /*vflag*/) nlocal = atom->nlocal; nall = atom->nlocal + atom->nghost; - if( atom->nmax > nmax ) reallocate_storage(); + if (atom->nmax > nmax) reallocate_storage(); - if( nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE ) + if (nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE) reallocate_matrix(); init_matvec(); diff --git a/src/REAX/Install.sh b/src/REAX/Install.sh deleted file mode 100755 index bf8c8dbca2..0000000000 --- a/src/REAX/Install.sh +++ /dev/null @@ -1,67 +0,0 @@ -# Install/unInstall package files in LAMMPS -# mode = 0/1/2 for uninstall/install/update - -mode=$1 - -# arg1 = file, arg2 = file it depends on - -# enforce using portable C locale -LC_ALL=C -export LC_ALL - -action () { - if (test $mode = 0) then - rm -f ../$1 - elif (! cmp -s $1 ../$1) then - if (test -z "$2" || test -e ../$2) then - cp $1 .. - if (test $mode = 2) then - echo " updating src/$1" - fi - fi - elif (test -n "$2") then - if (test ! -e ../$2) then - rm -f ../$1 - fi - fi -} - -# all package files with no dependencies - -for file in *.cpp *.h; do - test -f ${file} && action $file -done - -# edit 2 Makefile.package files to include/exclude package info - -if (test $1 = 1) then - - if (test -e ../Makefile.package) then - sed -i -e 's/[^ \t]*reax[^ \t]* //' ../Makefile.package - sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/reax |' ../Makefile.package - sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/reax |' ../Makefile.package - sed -i -e 's|^PKG_LIB =[ \t]*|&-lreax |' ../Makefile.package - sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(reax_SYSINC) |' ../Makefile.package - sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(reax_SYSLIB) |' ../Makefile.package - sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(reax_SYSPATH) |' ../Makefile.package - fi - - if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*reax.*$/d' ../Makefile.package.settings - # multiline form needed for BSD sed on Macs - sed -i -e '4 i \ -include ..\/..\/lib\/reax\/Makefile.lammps -' ../Makefile.package.settings - fi - -elif (test $1 = 0) then - - if (test -e ../Makefile.package) then - sed -i -e 's/[^ \t]*reax[^ \t]* //' ../Makefile.package - fi - - if (test -e ../Makefile.package.settings) then - sed -i -e '/^include.*reax.*$/d' ../Makefile.package.settings - fi - -fi diff --git a/src/REAX/fix_reax_bonds.cpp b/src/REAX/fix_reax_bonds.cpp deleted file mode 100644 index c6c1d309ee..0000000000 --- a/src/REAX/fix_reax_bonds.cpp +++ /dev/null @@ -1,267 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Aidan Thompson (Sandia) -------------------------------------------------------------------------- */ - -#ifdef LAMMPS_BIGBIG -#error LAMMPS_BIGBIG is not supported by the REAX package -#endif - -#include -#include -#include "fix_reax_bonds.h" -#include "pair_reax_fortran.h" -#include "atom.h" -#include "update.h" -#include "force.h" -#include "modify.h" -#include "compute.h" -#include "input.h" -#include "variable.h" -#include "memory.h" -#include "error.h" - -using namespace LAMMPS_NS; -using namespace FixConst; - -/* ---------------------------------------------------------------------- */ - -FixReaxBonds::FixReaxBonds(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) -{ - if (narg < 5) error->all(FLERR,"Illegal fix reax/bonds command"); - - MPI_Comm_rank(world,&me); - - nevery = force->inumeric(FLERR,arg[3]); - if (nevery < 1) error->all(FLERR,"Illegal fix reax/bonds command"); - - if (me == 0) { - char *suffix = strrchr(arg[4],'.'); - if (suffix && strcmp(suffix,".gz") == 0) { -#ifdef LAMMPS_GZIP - char gzip[128]; - snprintf(gzip,128,"gzip -6 > %s",arg[4]); -#ifdef _WIN32 - fp = _popen(gzip,"wb"); -#else - fp = popen(gzip,"w"); -#endif -#else - error->one(FLERR,"Cannot open gzipped file"); -#endif - } else fp = fopen(arg[4],"w"); - - if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open fix reax/bonds file %s",arg[4]); - error->one(FLERR,str); - } - } -} - -/* ---------------------------------------------------------------------- */ - -FixReaxBonds::~FixReaxBonds() -{ - if (me == 0) fclose(fp); -} - -/* ---------------------------------------------------------------------- */ - -int FixReaxBonds::setmask() -{ - int mask = 0; - mask |= END_OF_STEP; - return mask; -} - -/* ---------------------------------------------------------------------- - perform initial write -------------------------------------------------------------------------- */ - -void FixReaxBonds::setup(int vflag) -{ - end_of_step(); -} - -/* ---------------------------------------------------------------------- */ - -void FixReaxBonds::init() -{ - // insure ReaxFF is defined - - if (force->pair_match("reax",1) == NULL) - error->all(FLERR,"Cannot use fix reax/bonds without pair_style reax"); -} - -/* ---------------------------------------------------------------------- */ - -void FixReaxBonds::end_of_step() -{ - OutputReaxBonds(update->ntimestep,fp); - if (me == 0) fflush(fp); -} - -/* ---------------------------------------------------------------------- */ - -void FixReaxBonds::OutputReaxBonds(bigint ntimestep, FILE *fp) -{ - int nparticles,nparticles_tot,nbuf,nbuf_local,most,j; - int ii,jn,mbond,numbonds,nsbmax,nsbmax_most; - int nprocs,nlocal_tmp,itmp; - int k,kk,jj,jbufknum; - double cutof3; - double *buf; - MPI_Request irequest; - - MPI_Comm_size(world,&nprocs); - - nparticles = atom->nlocal; - nparticles_tot = static_cast (atom->natoms); - - jn = ReaxParams::nat; - mbond = ReaxParams::mbond; - FORTRAN(getnsbmax,GETNSBMAX)(&nsbmax); - FORTRAN(getcutof3,GETCUTOF3)(&cutof3); - MPI_Allreduce(&nparticles,&most,1,MPI_INT,MPI_MAX,world); - MPI_Allreduce(&nsbmax,&nsbmax_most,1,MPI_INT,MPI_MAX,world); - - if (me == 0) { - fprintf(fp,"# Timestep " BIGINT_FORMAT " \n",ntimestep); - fprintf(fp,"# \n"); - fprintf(fp,"# Number of particles %d \n",nparticles_tot); - fprintf(fp,"# \n"); - fprintf(fp,"# Max number of bonds per atom %d with " - "coarse bond order cutoff %5.3f \n", - nsbmax_most,cutof3); - fprintf(fp,"# Particle connection table and bond orders \n"); - fprintf(fp,"# id type nb id_1...id_nb mol bo_1...bo_nb abo nlp q \n"); - } - - // allocate a temporary buffer for the snapshot info - // big enough for largest number of atoms on any one proc - // nbuf_local = size of local buffer for table of atom bonds - - nbuf = 1+(2*nsbmax_most+7)*most; - memory->create(buf,nbuf,"reax/bonds:buf"); - - j = 0; - buf[j++] = nparticles; - for (int iparticle=0;iparticletag[iparticle]; //atom tag - buf[j++] = FORTRAN(cbkia,CBKIA).iag[iparticle]; //atom type - jbufknum = j++; - numbonds = FORTRAN(cbkia,CBKIA).iag[iparticle+jn]; - - // connection table based on coarse bond order cutoff (> cutof3) - - kk = 0; - for (k=0;k cutof3) { - kk++; - jj = FORTRAN(cbkia,CBKIA).iag[iparticle+jn*(k+2)]; - buf[j++] = FORTRAN(cbkc,CBKC).itag[jj-1]; - } - } - buf[jbufknum] = kk; //no.bonds - buf[j++]=FORTRAN(cbkia,CBKIA).iag[iparticle+jn*(mbond+2)]; //molec.id - - // bond orders (> cutof3) - - kk = 0; - for (k=0;k cutof3) { - kk++; - buf[j++] = FORTRAN(cbkbo,CBKBO).bo[ii-1]; - } - } - - // atom bond order (abo), no. of lone pairs (vlp), charge (ch) - - buf[j++] = FORTRAN(cbkabo,CBKABO).abo[iparticle]; - buf[j++] = FORTRAN(cbklonpar,CBKLONPAR).vlp[iparticle]; - buf[j++] = atom->q[iparticle]; - } - nbuf_local = j-1; - - // node 0 pings each node, receives their buffer, writes to file - // all other nodes wait for ping, send buffer to node 0 - - if (me == 0) { - for (int inode = 0; inode nsbmax_most) - error->one(FLERR,"Fix reax/bonds numbonds > nsbmax_most"); - - // print connection table - - for (k=0;kdestroy(buf); -} - -/* ---------------------------------------------------------------------- */ - -int FixReaxBonds::nint(const double &r) -{ - int i = 0; - if (r>0.0) i = static_cast(r+0.5); - else if (r<0.0) i = static_cast(r-0.5); - return i; -} diff --git a/src/REAX/fix_reax_bonds.h b/src/REAX/fix_reax_bonds.h deleted file mode 100644 index 03bad1ef16..0000000000 --- a/src/REAX/fix_reax_bonds.h +++ /dev/null @@ -1,77 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS - -FixStyle(reax/bonds,FixReaxBonds) - -#else - -#ifndef LMP_FIX_REAX_BONDS_H -#define LMP_FIX_REAX_BONDS_H - -#include -#include "fix.h" - -namespace LAMMPS_NS { - -class FixReaxBonds : public Fix { - public: - FixReaxBonds(class LAMMPS *, int, char **); - ~FixReaxBonds(); - int setmask(); - void init(); - void setup(int); - void end_of_step(); - - private: - int me; - int nfreq; - FILE *fp; - - void OutputReaxBonds(bigint, FILE*); - int nint(const double&); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Cannot open gzipped file - -UNDOCUMENTED - -E: Cannot open fix reax/bonds file %s - -The output file for the fix reax/bonds command cannot be opened. -Check that the path and name are correct. - -E: Cannot use fix reax/bonds without pair_style reax - -Self-explanatory. - -E: Fix reax/bonds numbonds > nsbmax_most - -The limit of the number of bonds expected by the ReaxFF force field -was exceeded. - -*/ diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp deleted file mode 100644 index a430380711..0000000000 --- a/src/REAX/pair_reax.cpp +++ /dev/null @@ -1,1067 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: Aidan Thompson (Sandia, athomps@sandia.gov) - Hansohl Cho (MIT, hansohl@mit.edu) - LAMMPS implementation of the Reactive Force Field (ReaxFF) is based on - Aidan Thompson's GRASP code - (General Reactive Atomistic Simulation Program) - and Ardi Van Duin's original ReaxFF code -------------------------------------------------------------------------- */ - -#include -#include -#include -#include -#include -#include "pair_reax.h" -#include "pair_reax_fortran.h" -#include "atom.h" -#include "update.h" -#include "force.h" -#include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "memory.h" -#include "error.h" - -using namespace LAMMPS_NS; - -#define SMALL 0.0001 - -/* ---------------------------------------------------------------------- */ - -PairREAX::PairREAX(LAMMPS *lmp) : Pair(lmp) -{ - if (comm->me == 0) - error->warning(FLERR,"THE pair_style reax COMMAND IS OBSOLETE AND " - "WILL BE REMOVED VERY SOON. PLEASE USE reax/c"); - - single_enable = 0; - restartinfo = 0; - one_coeff = 1; - manybody_flag = 1; - no_virial_fdotr_compute = 1; - - nextra = 14; - pvector = new double[nextra]; - - cutmax = 0.0; - hbcut = 6.0; - ihbnew = 1; - itripstaball = 1; - iprune = 4; - ihb = 1; - chpot = 0; - - nmax = 0; - arow_ptr = NULL; - ch = NULL; - elcvec = NULL; - rcg = NULL; - wcg = NULL; - pcg = NULL; - poldcg = NULL; - qcg = NULL; - - matmax = 0; - aval = NULL; - acol_ind = NULL; - - comm_forward = 1; - comm_reverse = 1; - - precision = 1.0e-6; -} - -/* ---------------------------------------------------------------------- - free all arrays - check if allocated, since class can be destructed when incomplete -------------------------------------------------------------------------- */ - -PairREAX::~PairREAX() -{ - delete [] pvector; - - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - - for (int i = 1; i <= atom->ntypes; i++) - delete [] param_list[i].params; - delete [] param_list; - - delete [] map; - } - - memory->destroy(arow_ptr); - memory->destroy(ch); - memory->destroy(elcvec); - memory->destroy(rcg); - memory->destroy(wcg); - memory->destroy(pcg); - memory->destroy(poldcg); - memory->destroy(qcg); - - memory->destroy(aval); - memory->destroy(acol_ind); -} - -/* ---------------------------------------------------------------------- */ - -void PairREAX::compute(int eflag, int vflag) -{ - int i,j; - double evdwl,ecoul; - double energy_charge_equilibration; - - evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else ev_unset(); - - if (vflag_global) FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 1; - else FORTRAN(cbkvirial, CBKVIRIAL).Lvirial = 0; - - if (vflag_atom) FORTRAN(cbkvirial, CBKVIRIAL).Latomvirial = 1; - else FORTRAN(cbkvirial, CBKVIRIAL).Latomvirial = 0; - - // reallocate charge equilibration and CG arrays if necessary - - if (atom->nmax > nmax) { - memory->destroy(rcg); - memory->destroy(wcg); - memory->destroy(pcg); - memory->destroy(poldcg); - memory->destroy(qcg); - - nmax = atom->nmax; - int n = nmax+1; - - memory->create(arow_ptr,n,"reax:arow_ptr"); - memory->create(ch,n,"reax:ch"); - memory->create(elcvec,n,"reax:elcvec"); - memory->create(rcg,n,"reax:rcg"); - memory->create(wcg,n,"reax:wcg"); - memory->create(pcg,n,"reax:pcg"); - memory->create(poldcg,n,"reax:poldcg"); - memory->create(qcg,n,"reax:qcg"); - } - - // calculate the atomic charge distribution - - compute_charge(energy_charge_equilibration); - - // transfer LAMMPS positions and neighbor lists to REAX - - write_reax_positions(); - write_reax_vlist(); - - // determine whether this bond is owned by the processor or not - - FORTRAN(srtbon1, SRTBON1)(&iprune, &ihb, &hbcut, &ihbnew, &itripstaball); - - // communicate local atomic bond order to ghost atomic bond order - - packflag = 0; - comm->forward_comm_pair(this); - - FORTRAN(molec, MOLEC)(); - FORTRAN(encalc, ENCALC)(); - FORTRAN(mdsav, MDSAV)(&comm->me); - - // read forces from ReaxFF Fortran - - read_reax_forces(); - - // extract global and per-atom energy from ReaxFF Fortran - // compute_charge already contributed to eatom - - if (eflag_global) { - evdwl += FORTRAN(cbkenergies, CBKENERGIES).eb; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).ea; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).elp; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).emol; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).ev; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).epen; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).ecoa; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).ehb; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).et; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).eco; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).ew; - evdwl += FORTRAN(cbkenergies, CBKENERGIES).efi; - - ecoul += FORTRAN(cbkenergies, CBKENERGIES).ep; - ecoul += energy_charge_equilibration; - - eng_vdwl += evdwl; - eng_coul += ecoul; - - // Store the different parts of the energy - // in a list for output by compute pair command - - pvector[0] = FORTRAN(cbkenergies, CBKENERGIES).eb; - pvector[1] = FORTRAN(cbkenergies, CBKENERGIES).ea; - pvector[2] = FORTRAN(cbkenergies, CBKENERGIES).elp; - pvector[3] = FORTRAN(cbkenergies, CBKENERGIES).emol; - pvector[4] = FORTRAN(cbkenergies, CBKENERGIES).ev; - pvector[5] = FORTRAN(cbkenergies, CBKENERGIES).epen; - pvector[6] = FORTRAN(cbkenergies, CBKENERGIES).ecoa; - pvector[7] = FORTRAN(cbkenergies, CBKENERGIES).ehb; - pvector[8] = FORTRAN(cbkenergies, CBKENERGIES).et; - pvector[9] = FORTRAN(cbkenergies, CBKENERGIES).eco; - pvector[10] = FORTRAN(cbkenergies, CBKENERGIES).ew; - pvector[11] = FORTRAN(cbkenergies, CBKENERGIES).ep; - pvector[12] = FORTRAN(cbkenergies, CBKENERGIES).efi; - pvector[13] = energy_charge_equilibration; - - } - - if (eflag_atom) { - int ntotal = atom->nlocal + atom->nghost; - for (i = 0; i < ntotal; i++) - eatom[i] += FORTRAN(cbkd,CBKD).estrain[i]; - } - - // extract global and per-atom virial from ReaxFF Fortran - - if (vflag_global) { - virial[0] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[0]; - virial[1] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[1]; - virial[2] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[2]; - virial[3] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[3]; - virial[4] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[4]; - virial[5] = -FORTRAN(cbkvirial, CBKVIRIAL).virial[5]; - } - - if (vflag_atom) { - int ntotal = atom->nlocal + atom->nghost; - j = 0; - for (i = 0; i < ntotal; i++) { - vatom[i][0] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+0]; - vatom[i][1] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+1]; - vatom[i][2] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+2]; - vatom[i][3] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+3]; - vatom[i][4] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+4]; - vatom[i][5] = -FORTRAN(cbkvirial, CBKVIRIAL).atomvirial[j+5]; - j += 6; - } - } -} - -/* ---------------------------------------------------------------------- */ - -void PairREAX::write_reax_positions() -{ - int j, jx, jy, jz, jia; - - double **x = atom->x; - double *q = atom->q; - int *type = atom->type; - int *tag = atom->tag; - int nlocal = atom->nlocal; - int nghost = atom->nghost; - - FORTRAN(rsmall, RSMALL).na = nlocal+nghost; - FORTRAN(rsmall, RSMALL).na_local = nlocal; - - if (nlocal+nghost > ReaxParams::nat) - error->one(FLERR,"Reax_defs.h setting for NATDEF is too small"); - - jx = 0; - jy = ReaxParams::nat; - jz = 2*ReaxParams::nat; - jia = 0; - - j = 0; - for (int i = 0; i < nlocal+nghost; i++, j++) { - FORTRAN(cbkc, CBKC).c[j+jx] = x[i][0]; - FORTRAN(cbkc, CBKC).c[j+jy] = x[i][1]; - FORTRAN(cbkc, CBKC).c[j+jz] = x[i][2]; - FORTRAN(cbkch, CBKCH).ch[j] = q[i]; - FORTRAN(cbkia, CBKIA).ia[j+jia] = map[type[i]]; - FORTRAN(cbkia, CBKIA).iag[j+jia] = map[type[i]]; - FORTRAN(cbkc, CBKC).itag[j] = tag[i]; - } -} - -/* ---------------------------------------------------------------------- */ - -void PairREAX::write_reax_vlist() -{ - int ii, jj, i, j, iii, jjj; - double xitmp, yitmp, zitmp; - double xjtmp, yjtmp, zjtmp; - int itag,jtag; - int nvpair, nvlself, nvpairmax; - int nbond; - int inum,jnum; - int *ilist,*jlist,*numneigh,**firstneigh; - double delr2; - double delx, dely, delz; - - double **x = atom->x; - int *tag = atom->tag; - int nlocal = atom->nlocal; - int nghost = atom->nghost; - - nvpairmax = ReaxParams::nneighmax * ReaxParams::nat; - - nvpair = 0; - nvlself =0; - nbond = 0; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xitmp = x[i][0]; - yitmp = x[i][1]; - zitmp = x[i][2]; - itag = tag[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - xjtmp = x[j][0]; - yjtmp = x[j][1]; - zjtmp = x[j][2]; - jtag = tag[j]; - - delx = xitmp - xjtmp; - dely = yitmp - yjtmp; - delz = zitmp - zjtmp; - - delr2 = delx*delx+dely*dely+delz*delz; - - if (delr2 <= rcutvsq) { - if (i < j) { - iii = i+1; - jjj = j+1; - } else { - iii = j+1; - jjj = i+1; - } - if (nvpair >= nvpairmax) - error->one(FLERR,"Reax_defs.h setting for NNEIGHMAXDEF is too small"); - - FORTRAN(cbkpairs, CBKPAIRS).nvl1[nvpair] = iii; - FORTRAN(cbkpairs, CBKPAIRS).nvl2[nvpair] = jjj; - FORTRAN(cbknvlbo, CBKNVLBO).nvlbo[nvpair] = 0; - - if (delr2 <= rcutbsq) { - FORTRAN(cbknvlbo, CBKNVLBO).nvlbo[nvpair] = 1; - nbond++; - } - - FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 0; - - if (j < nlocal) - FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 1; - else if (itag < jtag) - FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 1; - else if (itag == jtag) { - if (delz > SMALL) - FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 1; - else if (fabs(delz) < SMALL) { - if (dely > SMALL) - FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 1; - else if (fabs(dely) < SMALL && delx > SMALL) - FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 1; - } - } - nvpair++; - } - } - } - - int ntotal = nlocal + nghost; - - for (int i = nlocal; i < ntotal; i++) { - xitmp = x[i][0]; - yitmp = x[i][1]; - zitmp = x[i][2]; - itag = tag[i]; - - for (int j = i+1; j < ntotal; j++) { - xjtmp = x[j][0]; - yjtmp = x[j][1]; - zjtmp = x[j][2]; - jtag = tag[j]; - - delx = xitmp - xjtmp; - dely = yitmp - yjtmp; - delz = zitmp - zjtmp; - - delr2 = delx*delx+dely*dely+delz*delz; - - // don't need to check the double count since i < j in the ghost region - - if (delr2 <= rcutvsq) { - iii = i+1; - jjj = j+1; - - if (nvpair >= nvpairmax) - error->one(FLERR,"Reax_defs.h setting for NNEIGHMAXDEF is too small"); - - FORTRAN(cbkpairs, CBKPAIRS).nvl1[nvpair] = iii; - FORTRAN(cbkpairs, CBKPAIRS).nvl2[nvpair] = jjj; - FORTRAN(cbknvlbo, CBKNVLBO).nvlbo[nvpair] = 0; - - if (delr2 <= rcutbsq) { - FORTRAN(cbknvlbo, CBKNVLBO).nvlbo[nvpair] = 1; - nbond++; - } - - FORTRAN(cbknvlown, CBKNVLOWN).nvlown[nvpair] = 0; - nvpair++; - } - } - } - - FORTRAN(cbkpairs, CBKPAIRS).nvpair = nvpair; - FORTRAN(cbkpairs, CBKPAIRS).nvlself = nvlself; -} - -/* ---------------------------------------------------------------------- */ - -void PairREAX::read_reax_forces() -{ - double ftmp[3]; - - double **f = atom->f; - int ntotal = atom->nlocal + atom->nghost; - - int j = 0; - for (int i = 0; i < ntotal; i++) { - ftmp[0] = -FORTRAN(cbkd, CBKD).d[j]; - ftmp[1] = -FORTRAN(cbkd, CBKD).d[j+1]; - ftmp[2] = -FORTRAN(cbkd, CBKD).d[j+2]; - f[i][0] = ftmp[0]; - f[i][1] = ftmp[1]; - f[i][2] = ftmp[2]; - j += 3; - } -} - -/* ---------------------------------------------------------------------- */ - -void PairREAX::allocate() -{ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - - param_list = new ff_params[n+1]; - for (int i = 1; i <= n; i++) - param_list[i].params = new double[5]; - - map = new int[n+1]; -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairREAX::settings(int narg, char **arg) -{ - if (narg != 0 && narg !=4) error->all(FLERR,"Illegal pair_style command"); - - if (narg == 4) { - hbcut = force->numeric(FLERR,arg[0]); - ihbnew = static_cast (force->numeric(FLERR,arg[1])); - itripstaball = static_cast (force->numeric(FLERR,arg[2])); - precision = force->numeric(FLERR,arg[3]); - - if (hbcut <= 0.0 || - (ihbnew != 0 && ihbnew != 1) || - (itripstaball != 0 && itripstaball != 1) || - precision <= 0.0) - error->all(FLERR,"Illegal pair_style command"); - } -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairREAX::coeff(int narg, char **arg) -{ - if (!allocated) allocate(); - - if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // insure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // insure filename is ffield.reax - - if (strcmp(arg[2],"ffield.reax") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // read args that map atom types to elements in potential file - // map[i] = which element the Ith atom type is, -1 if NULL - // NOTE: for now throw an error if NULL is used to disallow use with hybrid - // qEq matrix solver needs to be modified to exclude atoms - - for (int i = 3; i < narg; i++) { - if (strcmp(arg[i],"NULL") == 0) { - map[i-2] = -1; - error->all(FLERR,"Cannot currently use pair reax with pair hybrid"); - continue; - } - map[i-2] = force->inumeric(FLERR,arg[i]); - } - - int n = atom->ntypes; - - int count = 0; - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) { - setflag[i][j] = 1; - count++; - } - - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairREAX::init_style() -{ - if (atom->tag_enable == 0) - error->all(FLERR,"Pair style reax requires atom IDs"); - if (force->newton_pair == 0) - error->all(FLERR,"Pair style reax requires newton pair on"); - if (!atom->q_flag) - error->all(FLERR,"Pair style reax requires atom attribute q"); - if (strcmp(update->unit_style,"real") != 0 && comm->me == 0) - error->warning(FLERR,"Not using real units with pair reax"); - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->newton = 2; - - FORTRAN(readc, READC)(); - FORTRAN(reaxinit, REAXINIT)(); - FORTRAN(ffinpt, FFINPT)(); - FORTRAN(tap7th, TAP7TH)(); - - // turn off read_in by fort.3 in REAX Fortran - - int ngeofor_tmp = -1; - FORTRAN(setngeofor, SETNGEOFOR)(&ngeofor_tmp); - if (comm->me == 0) FORTRAN(readgeo, READGEO)(); - - // initial setup for cutoff radius of VLIST and BLIST in ReaxFF - - double vlbora; - - FORTRAN(getswb, GETSWB)(&swb); - cutmax=MAX(swb, hbcut); - rcutvsq=cutmax*cutmax; - FORTRAN(getvlbora, GETVLBORA)(&vlbora); - rcutbsq=vlbora*vlbora; - - // parameters for charge equilibration from ReaxFF input, fort.4 - // verify that no LAMMPS type to REAX type mapping was invalid - - int nelements; - FORTRAN(getnso, GETNSO)(&nelements); - - FORTRAN(getswa, GETSWA)(&swa); - double chi, eta, gamma; - for (int itype = 1; itype <= atom->ntypes; itype++) { - if (map[itype] < 1 || map[itype] > nelements) - error->all(FLERR,"Invalid REAX atom type"); - chi = FORTRAN(cbkchb, CBKCHB).chi[map[itype]-1]; - eta = FORTRAN(cbkchb, CBKCHB).eta[map[itype]-1]; - gamma = FORTRAN(cbkchb, CBKCHB).gam[map[itype]-1]; - param_list[itype].np = 5; - param_list[itype].rcutsq = cutmax; - param_list[itype].params[0] = chi; - param_list[itype].params[1] = eta; - param_list[itype].params[2] = gamma; - param_list[itype].params[3] = swa; - param_list[itype].params[4] = swb; - } - - taper_setup(); -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairREAX::init_one(int i, int j) -{ - return cutmax; -} - -/* ---------------------------------------------------------------------- */ - -int PairREAX::pack_forward_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - - m = 0; - - if (packflag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = FORTRAN(cbkabo, CBKABO).abo[j]; - } - - } else { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = wcg[j]; - } - } - - return m; -} - -/* ---------------------------------------------------------------------- */ - -void PairREAX::unpack_forward_comm(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - - if (packflag == 0) { - for (i = first; i < last; i++) - FORTRAN(cbkabo, CBKABO).abo[i] = buf[m++]; - - } else { - for (i = first; i < last; i++) - wcg[i] = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -int PairREAX::pack_reverse_comm(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) - buf[m++] = wcg[i]; - - return m; -} - -/* ---------------------------------------------------------------------- */ - -void PairREAX::unpack_reverse_comm(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - wcg[j] += buf[m++]; - } -} - -/* ---------------------------------------------------------------------- - charge equilibration routines -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- */ - -void PairREAX::taper_setup() -{ - double swb2,swa2,swb3,swa3,d1,d7; - - d1=swb-swa; - d7=pow(d1,7.0); - swa2=swa*swa; - swa3=swa2*swa; - swb2=swb*swb; - swb3=swb2*swb; - - swc7= 20.0e0/d7; - swc6= -70.0e0*(swa+swb)/d7; - swc5= 84.0e0*(swa2+3.0e0*swa*swb+swb2)/d7; - swc4= -35.0e0*(swa3+9.0e0*swa2*swb+9.0e0*swa*swb2+swb3)/d7; - swc3= 140.0e0*(swa3*swb+3.0e0*swa2*swb2+swa*swb3)/d7; - swc2=-210.0e0*(swa3*swb2+swa2*swb3)/d7; - swc1= 140.0e0*swa3*swb3/d7; - swc0=(-35.0e0*swa3*swb2*swb2+21.0e0*swa2*swb3*swb2- - 7.0e0*swa*swb3*swb3+swb3*swb3*swb)/d7; -} - -/* ---------------------------------------------------------------------- */ - -double PairREAX::taper_E(const double &r, const double &r2) -{ - double r3=r2*r; - return swc7*r3*r3*r+swc6*r3*r3+swc5*r3*r2+swc4*r2*r2+swc3*r3+swc2*r2+ - swc1*r+swc0; -} - -/* ---------------------------------------------------------------------- */ - -double PairREAX::taper_F(const double &r, const double &r2) -{ - double r3=r2*r; - return 7.0e0*swc7*r3*r3+6.0e0*swc6*r3*r2+5.0e0*swc5*r2*r2+ - 4.0e0*swc4*r3+3.0e0*swc3*r2+2.0e0*swc2*r+swc1; -} - -/* ---------------------------------------------------------------------- - compute current charge distributions based on the charge equilibration -------------------------------------------------------------------------- */ - -void PairREAX::compute_charge(double &energy_charge_equilibration) -{ - double xitmp, yitmp, zitmp; - double xjtmp, yjtmp, zjtmp; - int itype, jtype, itag, jtag; - int ii, jj, i, j; - double delr2, delr_norm, gamt, hulp1, hulp2; - double delx, dely, delz; - double qsum,qi; - int nmatentries; - double sw; - int inum,jnum; - int *ilist,*jlist,*numneigh,**firstneigh; - - double **x = atom->x; - double *q = atom->q; - int *type = atom->type; - int *tag = atom->tag; - - int nlocal = atom->nlocal; - int nghost = atom->nghost; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // realloc neighbor based arrays if necessary - - int numneigh_total = 0; - for (ii = 0; ii < inum; ii++) - numneigh_total += numneigh[ilist[ii]]; - - if (numneigh_total + 2*nlocal > matmax) { - memory->destroy(aval); - memory->destroy(acol_ind); - matmax = numneigh_total + 2*nlocal; - memory->create(aval,matmax,"reax:aval"); - memory->create(acol_ind,matmax,"reax:acol_ind"); - } - - // build linear system - - nmatentries = 0; - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xitmp = x[i][0]; - yitmp = x[i][1]; - zitmp = x[i][2]; - itype = type[i]; - itag = tag[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - arow_ptr[i] = nmatentries; - aval[nmatentries] = 2.0*param_list[itype].params[1]; - acol_ind[nmatentries] = i; - nmatentries++; - - aval[nmatentries] = 1.0; - acol_ind[nmatentries] = nlocal + nghost; - nmatentries++; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - xjtmp = x[j][0]; - yjtmp = x[j][1]; - zjtmp = x[j][2]; - jtype = type[j]; - jtag = tag[j]; - - delx = xitmp - xjtmp; - dely = yitmp - yjtmp; - delz = zitmp - zjtmp; - - delr2 = delx*delx+dely*dely+delz*delz; - - // avoid counting local-ghost pair twice since - // ReaxFF uses half neigh list with newton off - - if (j >= nlocal) { - if (itag > jtag) { - if ((itag+jtag) % 2 == 0) continue; - } else if (itag < jtag) { - if ((itag+jtag) % 2 == 1) continue; - } else { - if (zjtmp < zitmp) continue; - if (zjtmp == zitmp && yjtmp < yitmp) continue; - if (zjtmp == zitmp && yjtmp == yitmp && xjtmp < xitmp) continue; - } - } - - // rcutvsq = cutmax*cutmax, in ReaxFF - - if (delr2 <= rcutvsq) { - gamt = sqrt(param_list[itype].params[2]*param_list[jtype].params[2]); - delr_norm = sqrt(delr2); - sw = taper_E(delr_norm, delr2); - hulp1=(delr_norm*delr2+(1.0/(gamt*gamt*gamt))); - hulp2=sw*14.40/cbrt(hulp1); - aval[nmatentries] = hulp2; - acol_ind[nmatentries] = j; - nmatentries++; - } - } - } - - // in this case, we don't use Midpoint method - // so, we don't need to consider ghost-ghost interactions - // but, need to fill the arow_ptr[] arrays for the ghost atoms - - for (i = nlocal; i < nlocal+nghost; i++) - arow_ptr[i] = nmatentries; - arow_ptr[nlocal+nghost] = nmatentries; - - // add rhs matentries to linear system - - for (ii =0; iireverse_comm_pair(this); - comm->forward_comm_pair(this); - - MPI_Allreduce(&w[n-1], &sumtmp, 1, MPI_DOUBLE, MPI_SUM, world); - w[n-1] = sumtmp; - rho_old = one; - - for (iter = 1; iter < maxiter; iter++) { - rho = 0.0; - for (int i=0; i 1) { - beta = rho/rho_old; - for (int i = 0; ireverse_comm_pair(this); - comm->forward_comm_pair(this); - - MPI_Allreduce(&w[n-1], &sumtmp, 1, MPI_DOUBLE, MPI_SUM, world); - w[n-1] = sumtmp; - - for (int i=0; i Fortran calling syntax -// It defines the FORTRAN macro for converting variable and function -// names from FORTRAN to C. Different compilers do this in different -// ways. The default is add an underscore to the lower case string. -// Other definitions of the macro can be invoked by defining the -// corresponding macro at compile time using -D e.g. -D_IBM - -// CONS(a,b) should return ab, the concatenation of its arguments. -// If compiler is using strict ISO C standards, the ## works. -// Otherwise try the old /**/ trick and test. -// If that fails, you will need to figure out -// a definition for the FORTRAN macro that works on your machine. - -#if __STDC__ -#define CONS(a,b) a##b -#elif defined(_IBM) -#define CONS(a,b) a##b -#else -#define CONS(a,b) a/**/b -#warning "The following declaration is a test of the CONS macro" -#warning "If it fails, pair_reax_fortran.h must be modified by hand" -static int my_apples_my_oranges = 1; -static int my_applesoroanges = CONS(my_apples,_my_oranges); -#endif - - -#ifdef _IBM -#define FORTRAN(lcname,ucname) lcname -#endif - -#ifdef _F2C_LINUX -#define FORTRAN(lcname,ucname) CONS(lcname,__) -#endif - -#ifndef FORTRAN -#define FORTRAN(lcname,ucname) CONS(lcname,_) -#endif - -// hard-wired array sizes set in Fortran library -// accesses include file from Fortran library - -#include "reax_defs.h" - -class ReaxParams { - public: - enum {nneighmax=NNEIGHMAXDEF, - nat=NATDEF, - nattot=NATTOTDEF, - nsort=NSORTDEF, - mbond=MBONDDEF, - nbomax=NBOMAXDEF, - }; -}; - -// data structures corresponding to values in Fortran library - -extern "C" struct { - double abo[ReaxParams::nat]; -} FORTRAN(cbkabo,CBKABO); - -extern "C" struct { - double bo[ReaxParams::nbomax]; -} FORTRAN(cbkbo,CBKBO); - -extern "C" struct { - double c[3*ReaxParams::nat]; double cglobal[3*ReaxParams::nattot]; - int itag[ReaxParams::nat]; -} FORTRAN(cbkc,CBKC); - -extern "C" struct { -double ch[ReaxParams::nat]; -} FORTRAN(cbkch,CBKCH); - -extern "C" struct { - double chi[ReaxParams::nsort]; - double eta[ReaxParams::nsort]; - double gam[ReaxParams::nsort]; -} FORTRAN(cbkchb,CBKCHB); - -extern "C" struct { - double d[3*ReaxParams::nat]; double estrain[ReaxParams::nat]; -} FORTRAN(cbkd,CBKD); - -extern "C" struct { - double atomvirial[6*ReaxParams::nat]; - double virial[6]; - int Lvirial; - int Latomvirial; -} FORTRAN(cbkvirial,CBKVIRIAL); - -extern "C" struct { - int ia[ReaxParams::nat*(ReaxParams::mbond+3)]; - int iag[ReaxParams::nat*(ReaxParams::mbond+3)]; -} FORTRAN(cbkia,CBKIA); - -extern "C" struct { - double vlp[ReaxParams::nat]; - double dvlpdsbo[ReaxParams::nat]; -} FORTRAN(cbklonpar,CBKLONPAR); - -extern "C" struct { - int nubon1[ReaxParams::nat*(ReaxParams::mbond)]; - int nubon2[ReaxParams::nat*(ReaxParams::mbond)]; -} FORTRAN(cbknubon2,CBKNUBON2); - -extern "C" struct { - int nvl1[ReaxParams::nneighmax * ReaxParams::nat]; - int nvl2[ReaxParams::nneighmax * ReaxParams::nat]; - int nvpair; - int nvlself; -} FORTRAN(cbkpairs,CBKPAIRS); - -extern "C" struct { - int nvlbo[ReaxParams::nneighmax * ReaxParams::nat]; -} FORTRAN(cbknvlbo,CBKNVLBO); - -extern "C" struct { - int nvlown[ReaxParams::nneighmax * ReaxParams::nat]; -} FORTRAN(cbknvlown,CBKNVLOWN); - -extern "C" struct { - char qa[20*ReaxParams::nattot+10]; -} FORTRAN(cbkqa,CBKQA); - -extern "C" struct { - double eb; - double eoop; - double epen; - double estrc; - double deda[3]; - double pressu; - double efi; - double elp; - double emol; - double ea; - double eres; - double et; - double eradbo; - double ev; - double eco; - double ecoa; - double ehb; - double sw; - double ew; - double ep; - double ekin; -} FORTRAN(cbkenergies,CBKENERGIES); - -extern "C" struct { - double tset; - double dseed; - double tempmd; - double ts2; - double ts22; - int nmolo; - int nmolo5; - int nbon; - int na; - int namov; - int na_local; -} FORTRAN(rsmall,RSMALL); - -// external routines provided by Fortran library - -extern "C" void FORTRAN(readc,READC)(); -extern "C" void FORTRAN(reaxinit,REAXINIT)(); -extern "C" void FORTRAN(ffinpt,FFINPT)(); -extern "C" void FORTRAN(tap7th,TAP7TH)(); -extern "C" void FORTRAN(taper,TAPER)(double*,double*); -extern "C" void FORTRAN(readgeo,READGEO)(); -extern "C" void FORTRAN(srtatom,SRTATOM)(); -extern "C" void FORTRAN(vlist,VLIST) (); -extern "C" void FORTRAN(srtbon1,SRTBON1)(int*,int*,double*,int*,int*); -extern "C" void FORTRAN(molec,MOLEC)(); -extern "C" void FORTRAN(encalc,ENCALC)(); -extern "C" void FORTRAN(getswb,GETSWB)(double*); -extern "C" void FORTRAN(getswa,GETSWA)(double*); -extern "C" void FORTRAN(getvrange,GET_VRANGE)(double*); -extern "C" void FORTRAN(getnvlist,GET_NVLIST)(int*); -extern "C" void FORTRAN(getvlbora,GETVLBORA)(double*); -extern "C" void FORTRAN(cgsolve,CGSOLVE) - (int*,double*,int*,double*,double*,int*); -extern "C" void FORTRAN(getnval,GETNVAL)(int*); -extern "C" void FORTRAN(getntor,GETNTOR)(int*); -extern "C" void FORTRAN(getnhb,GETNHB)(int*); -extern "C" void FORTRAN(getnbonall,GETNBONALL)(int*); -extern "C" void FORTRAN(getnneighmax,GETNNEIGHMAX)(int*); -extern "C" void FORTRAN(getnat,GETNAT)(int*); -extern "C" void FORTRAN(getnattot,GETNATTOT)(int*); -extern "C" void FORTRAN(getnsort,GETNSORT)(int*); -extern "C" void FORTRAN(getmbond,GETMBOND)(int*); -extern "C" void FORTRAN(getnso,GETNSO)(int*); -extern "C" void FORTRAN(setngeofor,SETNGEOFOR)(int*); -extern "C" void FORTRAN(mdsav,MDSAV)(int*); -extern "C" void FORTRAN(getnsbmax,GETNSBMAX)(int*); -extern "C" void FORTRAN(getnsbma2,GETNSBMA2)(int*); -extern "C" void FORTRAN(getcutof3,GETCUTOF3)(double*); diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 25dd3d72af..60198f4ddf 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -205,6 +205,8 @@ FixHyperLocal::~FixHyperLocal() memory->destroy(bonds); memory->destroy(numbond); + atom->delete_callback(id,0); + memory->destroy(maxstrain); memory->destroy(maxstrain_region); memory->destroy(maxstrain_bondindex); diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index dc86c70956..e1b1e46a53 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -302,7 +302,7 @@ void FixNEB::min_post_force(int /*vflag*/) int procFirst; procFirst=universe->root_proc[0]; MPI_Bcast(&vIni,1,MPI_DOUBLE,procFirst,uworld); - }else { + } else { if (me == 0) MPI_Bcast(&vIni,1,MPI_DOUBLE,0,rootworld); diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index 05ea0877ab..7042fc6993 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -223,7 +223,7 @@ void VerletSplit::init() if (!force->kspace && comm->me == 0) error->warning(FLERR,"No Kspace calculation with verlet/split"); - if (force->kspace_match("tip4p",0)) tip4p_flag = 1; + if (force->kspace_match("/tip4p",0)) tip4p_flag = 1; else tip4p_flag = 0; // currently TIP4P does not work with verlet/split, so generate error diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 9f4c6bf5e2..81c5e9f6d1 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -1416,11 +1416,7 @@ void PairSNAP::settings(int narg, char **arg) void PairSNAP::coeff(int narg, char **arg) { - // read SNAP element names between 2 filenames - // nelements = # of SNAP elements - // elements = list of unique element names - - if (narg < 6) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg < 5) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); if (nelements) { @@ -1432,30 +1428,17 @@ void PairSNAP::coeff(int narg, char **arg) memory->destroy(coeffelem); } - nelements = narg - 4 - atom->ntypes; - if (nelements < 1) error->all(FLERR,"Incorrect args for pair coefficients"); - char* type1 = arg[0]; char* type2 = arg[1]; char* coefffilename = arg[2]; - char** elemlist = &arg[3]; - char* paramfilename = arg[3+nelements]; - char** elemtypes = &arg[4+nelements]; + char* paramfilename = arg[3]; + char** elemtypes = &arg[4]; // insure I,J args are * * if (strcmp(type1,"*") != 0 || strcmp(type2,"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); - elements = new char*[nelements]; - - for (int i = 0; i < nelements; i++) { - char* elemname = elemlist[i]; - int n = strlen(elemname) + 1; - elements[i] = new char[n]; - strcpy(elements[i],elemname); - } - // read snapcoeff and snapparam files read_files(coefffilename,paramfilename); @@ -1631,22 +1614,19 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) iword = 1; words[iword] = strtok(NULL,"' \t\n\r\f"); - int nelemfile = atoi(words[0]); + nelements = atoi(words[0]); ncoeffall = atoi(words[1]); - // Set up element lists + // set up element lists + elements = new char*[nelements]; memory->create(radelem,nelements,"pair:radelem"); memory->create(wjelem,nelements,"pair:wjelem"); memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem"); - int *found = new int[nelements]; - for (int ielem = 0; ielem < nelements; ielem++) - found[ielem] = 0; + // Loop over nelements blocks in the SNAP coefficient file - // Loop over elements in the SNAP coefficient file - - for (int ielemfile = 0; ielemfile < nelemfile; ielemfile++) { + for (int ielem = 0; ielem < nelements; ielem++) { if (comm->me == 0) { ptr = fgets(line,MAXLINE,fpcoeff); @@ -1673,33 +1653,12 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) words[iword] = strtok(NULL,"' \t\n\r\f"); char* elemtmp = words[0]; - double radtmp = atof(words[1]); - double wjtmp = atof(words[2]); + int n = strlen(elemtmp) + 1; + elements[ielem] = new char[n]; + strcpy(elements[ielem],elemtmp); - // skip if element name isn't in element list - - int ielem; - for (ielem = 0; ielem < nelements; ielem++) - if (strcmp(elemtmp,elements[ielem]) == 0) break; - if (ielem == nelements) { - if (comm->me == 0) - for (int icoeff = 0; icoeff < ncoeffall; icoeff++) - ptr = fgets(line,MAXLINE,fpcoeff); - continue; - } - - // skip if element already appeared - - if (found[ielem]) { - if (comm->me == 0) - for (int icoeff = 0; icoeff < ncoeffall; icoeff++) - ptr = fgets(line,MAXLINE,fpcoeff); - continue; - } - - found[ielem] = 1; - radelem[ielem] = radtmp; - wjelem[ielem] = wjtmp; + radelem[ielem] = atof(words[1]); + wjelem[ielem] = atof(words[2]); if (comm->me == 0) { @@ -1821,7 +1780,6 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) if (rcutfacflag == 0 || twojmaxflag == 0) error->all(FLERR,"Incorrect SNAP parameter file"); - delete[] found; } /* ---------------------------------------------------------------------- diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h index d39cb0f8d4..1fa065755c 100644 --- a/src/SNAP/pair_snap.h +++ b/src/SNAP/pair_snap.h @@ -173,4 +173,8 @@ E: Incorrect format in SNAP parameter file Incorrect number of words per line in the parameter file. +E: Did not find all elements in SNAP coefficient file. + +One or more elements listed in the pair_coeff command were not found in the coefficient file. + */ diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 18682fdb9f..8496e40f99 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -329,7 +329,9 @@ void PairSpinDmi::compute(int eflag, int vflag) } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + update the pair interactions fmi acting on the spin ii +------------------------------------------------------------------------- */ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) { @@ -341,52 +343,76 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) double delx,dely,delz; double spj[3]; - int i,j,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; + int i,j,jnum,itype,jtype,ntypes; + int k,locflag; + int *jlist,*numneigh,**firstneigh; double rsq, inorm; - ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; + + // check if interaction applies to type of ii - i = ilist[ii]; - itype = type[i]; - - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (int jj = 0; jj < jnum; jj++) { - - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - delx = xi[0] - x[j][0]; - dely = xi[1] - x[j][1]; - delz = xi[2] - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - inorm = 1.0/sqrt(rsq); - eij[0] = -inorm*delx; - eij[1] = -inorm*dely; - eij[2] = -inorm*delz; - - local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; - - if (rsq <= local_cut2) { - compute_dmi(i,j,eij,fmi,spj); - } - + itype = type[ii]; + ntypes = atom->ntypes; + locflag = 0; + k = 1; + while (k <= ntypes) { + if (k <= itype) { + if (setflag[k][itype] == 1) { + locflag =1; + break; + } + k++; + } else if (k > itype) { + if (setflag[itype][k] == 1) { + locflag =1; + break; + } + k++; + } else error->all(FLERR,"Wrong type number"); } + // if interaction applies to type ii, + // locflag = 1 and compute pair interaction + + //i = ilist[ii]; + if (locflag == 1) { + + xi[0] = x[ii][0]; + xi[1] = x[ii][1]; + xi[2] = x[ii][2]; + + jlist = firstneigh[ii]; + jnum = numneigh[ii]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + delx = xi[0] - x[j][0]; + dely = xi[1] - x[j][1]; + delz = xi[2] - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + inorm = 1.0/sqrt(rsq); + eij[0] = -inorm*delx; + eij[1] = -inorm*dely; + eij[2] = -inorm*delz; + + local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; + + if (rsq <= local_cut2) { + compute_dmi(ii,j,eij,fmi,spj); + } + } + } } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 8cd9d33abd..b2955aafb2 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -97,7 +97,7 @@ void PairSpinExchange::settings(int narg, char **arg) } /* ---------------------------------------------------------------------- - set coeffs for one or more type spin pairs (only one for now) + set coeffs for one or more type spin pairs ------------------------------------------------------------------------- */ void PairSpinExchange::coeff(int narg, char **arg) @@ -318,7 +318,6 @@ void PairSpinExchange::compute(int eflag, int vflag) void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) { - int *type = atom->type; double **x = atom->x; double **sp = atom->sp; @@ -327,46 +326,70 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) double delx,dely,delz; double spj[3]; - int i,j,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; + int i,j,jnum,itype,jtype,ntypes; + int k,locflag; + int *jlist,*numneigh,**firstneigh; double rsq; - ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - i = ilist[ii]; - itype = type[i]; + // check if interaction applies to type of ii - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (int jj = 0; jj < jnum; jj++) { - - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; - local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - delx = xi[0] - x[j][0]; - dely = xi[1] - x[j][1]; - delz = xi[2] - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq <= local_cut2) { - compute_exchange(i,j,rsq,fmi,spj); - } + itype = type[ii]; + ntypes = atom->ntypes; + locflag = 0; + k = 1; + while (k <= ntypes) { + if (k <= itype) { + if (setflag[k][itype] == 1) { + locflag =1; + break; + } + k++; + } else if (k > itype) { + if (setflag[itype][k] == 1) { + locflag =1; + break; + } + k++; + } else error->all(FLERR,"Wrong type number"); } + // if interaction applies to type ii, + // locflag = 1 and compute pair interaction + + if (locflag == 1) { + + xi[0] = x[ii][0]; + xi[1] = x[ii][1]; + xi[2] = x[ii][2]; + + jlist = firstneigh[ii]; + jnum = numneigh[ii]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + delx = xi[0] - x[j][0]; + dely = xi[1] - x[j][1]; + delz = xi[2] - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq <= local_cut2) { + compute_exchange(ii,j,rsq,fmi,spj); + } + } + } } /* ---------------------------------------------------------------------- @@ -528,3 +551,4 @@ void PairSpinExchange::read_restart_settings(FILE *fp) MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } + diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 570c995754..a7357f61e3 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -142,7 +142,6 @@ void PairSpinMagelec::coeff(int narg, char **arg) } if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } /* ---------------------------------------------------------------------- @@ -287,7 +286,7 @@ void PairSpinMagelec::compute(int eflag, int vflag) // compute me interaction if (rsq <= local_cut2) { - compute_magelec(i,j,rsq,eij,fmi,spj); + compute_magelec(i,j,eij,fmi,spj); if (lattice_flag) { compute_magelec_mech(i,j,fi,spi,spj); } @@ -320,7 +319,9 @@ void PairSpinMagelec::compute(int eflag, int vflag) } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + update the pair interactions fmi acting on the spin ii +------------------------------------------------------------------------- */ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3]) { @@ -332,55 +333,79 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3]) double delx,dely,delz; double spj[3]; - int i,j,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; + int i,j,jnum,itype,jtype,ntypes; + int k,locflag; + int *jlist,*numneigh,**firstneigh; double rsq, inorm; - ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; + + // check if interaction applies to type of ii - i = ilist[ii]; - itype = type[i]; - - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (int jj = 0; jj < jnum; jj++) { - - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; - local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype]; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - delx = xi[0] - x[j][0]; - dely = xi[1] - x[j][1]; - delz = xi[2] - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - inorm = 1.0/sqrt(rsq); - eij[0] = -inorm*delx; - eij[1] = -inorm*dely; - eij[2] = -inorm*delz; - - if (rsq <= local_cut2) { - compute_magelec(i,j,rsq,eij,fmi,spj); - } + itype = type[ii]; + ntypes = atom->ntypes; + locflag = 0; + k = 1; + while (k <= ntypes) { + if (k <= itype) { + if (setflag[k][itype] == 1) { + locflag =1; + break; + } + k++; + } else if (k > itype) { + if (setflag[itype][k] == 1) { + locflag =1; + break; + } + k++; + } else error->all(FLERR,"Wrong type number"); } + // if interaction applies to type ii, + // locflag = 1 and compute pair interaction + + if (locflag == 1) { + + xi[0] = x[ii][0]; + xi[1] = x[ii][1]; + xi[2] = x[ii][2]; + + jlist = firstneigh[ii]; + jnum = numneigh[ii]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + delx = xi[0] - x[j][0]; + dely = xi[1] - x[j][1]; + delz = xi[2] - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + inorm = 1.0/sqrt(rsq); + eij[0] = -inorm*delx; + eij[1] = -inorm*dely; + eij[2] = -inorm*delz; + + if (rsq <= local_cut2) { + compute_magelec(ii,j,eij,fmi,spj); + } + } + } } /* ---------------------------------------------------------------------- */ -void PairSpinMagelec::compute_magelec(int i, int j, double /*rsq*/, double eij[3], double fmi[3], double spj[3]) +void PairSpinMagelec::compute_magelec(int i, int j, double eij[3], double fmi[3], double spj[3]) { int *type = atom->type; int itype, jtype; diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index ce13476271..5e72a4c35e 100644 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -37,7 +37,7 @@ class PairSpinMagelec : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_magelec(int, int, double, double *, double *, double *); + void compute_magelec(int, int, double *, double *, double *); void compute_magelec_mech(int, int, double *, double *, double *); void write_restart(FILE *); diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 55f537cf4f..bd12832a8d 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -330,7 +330,9 @@ void PairSpinNeel::compute(int eflag, int vflag) } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + update the pair interactions fmi acting on the spin ii +------------------------------------------------------------------------- */ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) { @@ -342,57 +344,81 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) double xi[3], rij[3], eij[3]; double spi[3], spj[3]; - int i,j,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; + int i,j,jnum,itype,jtype,ntypes; + int k,locflag; + int *jlist,*numneigh,**firstneigh; double rsq, inorm; - ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; + + // check if interaction applies to type of ii - i = ilist[ii]; - itype = type[i]; - - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - - eij[0] = eij[1] = eij[2] = 0.0; - - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (int jj = 0; jj < jnum; jj++) { - - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; - - local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - rij[0] = x[j][0] - xi[0]; - rij[1] = x[j][1] - xi[1]; - rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - inorm = 1.0/sqrt(rsq); - eij[0] = inorm*rij[0]; - eij[1] = inorm*rij[1]; - eij[2] = inorm*rij[2]; - - if (rsq <= local_cut2) { - compute_neel(i,j,rsq,eij,fmi,spi,spj); - } + itype = type[ii]; + ntypes = atom->ntypes; + locflag = 0; + k = 1; + while (k <= ntypes) { + if (k <= itype) { + if (setflag[k][itype] == 1) { + locflag =1; + break; + } + k++; + } else if (k > itype) { + if (setflag[itype][k] == 1) { + locflag =1; + break; + } + k++; + } else error->all(FLERR,"Wrong type number"); } + // if interaction applies to type ii, + // locflag = 1 and compute pair interaction + + if (locflag == 1) { + + spi[0] = sp[ii][0]; + spi[1] = sp[ii][1]; + spi[2] = sp[ii][2]; + + xi[0] = x[ii][0]; + xi[1] = x[ii][1]; + xi[2] = x[ii][2]; + + eij[0] = eij[1] = eij[2] = 0.0; + + jlist = firstneigh[ii]; + jnum = numneigh[ii]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + inorm = 1.0/sqrt(rsq); + eij[0] = inorm*rij[0]; + eij[1] = inorm*rij[1]; + eij[2] = inorm*rij[2]; + + if (rsq <= local_cut2) { + compute_neel(ii,j,rsq,eij,fmi,spi,spj); + } + } + } } /* ---------------------------------------------------------------------- */ diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index 186f51e06a..d87d2b5e56 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -1348,7 +1348,7 @@ void FixSRD::collisions_single() atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1); if (insideflag == INSIDE_ERROR) error->one(FLERR,str); error->warning(FLERR,str); - } else{ + } else { sprintf(str, "SRD particle " TAGINT_FORMAT " started " "inside wall %d on step " BIGINT_FORMAT " bounce %d", @@ -1507,7 +1507,7 @@ void FixSRD::collisions_multi() atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1); if (insideflag == INSIDE_ERROR) error->one(FLERR,str); error->warning(FLERR,str); - } else{ + } else { sprintf(str, "SRD particle " TAGINT_FORMAT " started " "inside wall %d on step " BIGINT_FORMAT " bounce %d", diff --git a/src/USER-ADIOS/Install.sh b/src/USER-ADIOS/Install.sh new file mode 100644 index 0000000000..434df14f60 --- /dev/null +++ b/src/USER-ADIOS/Install.sh @@ -0,0 +1,93 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +for file in *.cpp *.h; do + action $file +done + +# edit 2 Makefile.package files to include/exclude package info + +if (test $1 = 1) then + + CONFIGSCRIPT=none + if ( test `which adios2-config 2>> /dev/null` ) then + CONFIGSCRIPT=adios2-config + elif ( ! test -z "$ADIOS2_DIR" ) then + if ( test `which $ADIOS2_DIR/bin/adios2-config` ) then + CONFIGSCRIPT=$ADIOS2_DIR/bin/adios2-config + else + echo "ERROR: ADIOS2_DIR environment variable is set but" \ + "\$ADIOS2_DIR/bin/adios2-config does not exist" + fi + elif ( ! test -z "$ADIOS_DIR" ) then + if ( test `which $ADIOS_DIR/bin/adios2-config` ) then + CONFIGSCRIPT=$ADIOS_DIR/bin/adios2-config + else + echo "ERROR: ADIOS_DIR environment variable is set but" \ + "\$ADIOS_DIR/bin/adios2-config does not exist" + fi + else + echo "ERROR: ADIOS2_DIR environment variable must point to ADIOS 2.x" \ + "installation directory or adios2-config should be in PATH" + fi + + if [ "$CONFIGSCRIPT" != "none" ]; then + ADIOS2_INC=`$CONFIGSCRIPT --cxx-flags` + ADIOS2_LIB=`$CONFIGSCRIPT --cxx-libs` + + echo "adios_SYSINC=${ADIOS2_INC} +adios_SYSLIB=${ADIOS2_LIB} +" > Makefile.lammps + + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*adios[^ \t]* //g' ../Makefile.package + sed -i -e '/^adios_SYS.*$/d' ../Makefile.package + sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(adios_SYSINC) |' ../Makefile.package + sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(adios_SYSLIB) |' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^include.*ADIOS.*$/d' ../Makefile.package.settings + # multiline form needed for BSD sed on Macs + sed -i -e '4 i \ +include ../USER-ADIOS/Makefile.lammps +' ../Makefile.package.settings + fi + fi + +elif (test $1 = 0) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*adios[^ \t]* //g' ../Makefile.package + sed -i -e '/^adios_SYS.*$/d' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^include.*ADIOS.*$/d' ../Makefile.package.settings + fi + + rm -f Makefile.lammps + +fi diff --git a/src/USER-ADIOS/README b/src/USER-ADIOS/README new file mode 100644 index 0000000000..49717a741f --- /dev/null +++ b/src/USER-ADIOS/README @@ -0,0 +1,16 @@ +This package provides the adios dump and restart styles. + +See the doc page for the "dump adios" and "restart adios" commands. +These styles require having ADIOS 2.x itself installed on your system. + +Configure LAMMPS with CMake + a. set the environment variable + ADIOS2_DIR + to the ADIOS 2.x installation path + b. use the cmake option + -D PKG_USER-ADIOS=yes + +The person who created this package is Norbert Podhorszki (Oak Ridge National Laboratory); +If you need help, please submit a ticket at the OLCF ticket user support mentioning his name in the ticket. +https://www.olcf.ornl.gov/support/submit-ticket + diff --git a/src/USER-ADIOS/dump_atom_adios.cpp b/src/USER-ADIOS/dump_atom_adios.cpp new file mode 100644 index 0000000000..55d6c5fbf9 --- /dev/null +++ b/src/USER-ADIOS/dump_atom_adios.cpp @@ -0,0 +1,339 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Norbert Podhorszki (ORNL) +------------------------------------------------------------------------- */ + +#include "dump_atom_adios.h" +#include "atom.h" +#include "domain.h" +#include "error.h" +#include "group.h" +#include "memory.h" +#include "universe.h" +#include "update.h" +#include + +#include "adios2.h" + +using namespace LAMMPS_NS; + +#define MAX_TEXT_HEADER_SIZE 4096 +#define DUMP_BUF_CHUNK_SIZE 16384 +#define DUMP_BUF_INCREMENT_SIZE 4096 + +namespace LAMMPS_NS +{ +class DumpAtomADIOSInternal +{ + +public: + DumpAtomADIOSInternal(){}; + ~DumpAtomADIOSInternal() = default; + + // name of adios group, referrable in adios2_config.xml + const std::string ioName = "atom"; + adios2::ADIOS *ad = nullptr; // adios object + adios2::IO io; // adios group of variables and attributes in this dump + adios2::Engine fh; // adios file/stream handle object + // one ADIOS output variable we need to change every step + adios2::Variable varAtoms; +}; +} + +/* ---------------------------------------------------------------------- */ + +DumpAtomADIOS::DumpAtomADIOS(LAMMPS *lmp, int narg, char **arg) +: DumpAtom(lmp, narg, arg) +{ + internal = new DumpAtomADIOSInternal(); + internal->ad = + new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON); +} + +/* ---------------------------------------------------------------------- */ + +DumpAtomADIOS::~DumpAtomADIOS() +{ + if (internal->fh) { + internal->fh.Close(); + } + delete internal->ad; + delete internal; +} + +/* ---------------------------------------------------------------------- */ + +void DumpAtomADIOS::openfile() +{ + if (multifile) { + // if one file per timestep, replace '*' with current timestep + char *filestar = strdup(filename); + char *filecurrent = new char[strlen(filestar) + 16]; + char *ptr = strchr(filestar, '*'); + *ptr = '\0'; + if (padflag == 0) + snprintf(filecurrent, sizeof(filecurrent), "%s" BIGINT_FORMAT "%s", + filestar, update->ntimestep, ptr + 1); + else { + char bif[8], pad[16]; + strcpy(bif, BIGINT_FORMAT); + snprintf(pad, sizeof(pad), "%%s%%0%d%s%%s", padflag, &bif[1]); + snprintf(filecurrent, sizeof(filecurrent), pad, filestar, + update->ntimestep, ptr + 1); + } + internal->fh = + internal->io.Open(filecurrent, adios2::Mode::Write, world); + if (!internal->fh) { + char str[128]; + snprintf(str, sizeof(str), "Cannot open dump file %s", filecurrent); + error->one(FLERR, str); + } + free(filestar); + delete[] filecurrent; + } else { + if (!singlefile_opened) { + internal->fh = + internal->io.Open(filename, adios2::Mode::Write, world); + if (!internal->fh) { + char str[128]; + snprintf(str, sizeof(str), "Cannot open dump file %s", + filename); + error->one(FLERR, str); + } + singlefile_opened = 1; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpAtomADIOS::write() +{ + if (domain->triclinic == 0) { + boxxlo = domain->boxlo[0]; + boxxhi = domain->boxhi[0]; + boxylo = domain->boxlo[1]; + boxyhi = domain->boxhi[1]; + boxzlo = domain->boxlo[2]; + boxzhi = domain->boxhi[2]; + } else { + boxxlo = domain->boxlo_bound[0]; + boxxhi = domain->boxhi_bound[0]; + boxylo = domain->boxlo_bound[1]; + boxyhi = domain->boxhi_bound[1]; + boxzlo = domain->boxlo_bound[2]; + boxzhi = domain->boxhi_bound[2]; + boxxy = domain->xy; + boxxz = domain->xz; + boxyz = domain->yz; + } + + // nme = # of dump lines this proc contributes to dump + + nme = count(); + + // ntotal = total # of atoms in snapshot + // atomOffset = sum of # of atoms up to this proc (exclusive prefix sum) + + bigint bnme = nme; + MPI_Allreduce(&bnme, &ntotal, 1, MPI_LMP_BIGINT, MPI_SUM, world); + + bigint atomOffset; // sum of all atoms on processes 0..me-1 + MPI_Scan(&bnme, &atomOffset, 1, MPI_LMP_BIGINT, MPI_SUM, world); + atomOffset -= nme; // exclusive prefix sum needed + + // Now we know the global size and the local subset size and offset + // of the atoms table + size_t nAtomsGlobal = static_cast(ntotal); + size_t startRow = static_cast(atomOffset); + size_t nAtomsLocal = static_cast(nme); + size_t nColumns = static_cast(size_one); + internal->varAtoms.SetShape({nAtomsGlobal, nColumns}); + internal->varAtoms.SetSelection({{startRow, 0}, {nAtomsLocal, nColumns}}); + + // insure buf is sized for packing + // adios does not limit per-process data size so nme*size_one is not + // constrained to int + // if sorting on IDs also request ID list from pack() + // sort buf as needed + + if (nme > maxbuf) { + maxbuf = nme; + memory->destroy(buf); + memory->create(buf, (maxbuf * size_one), "dump:buf"); + } + if (sort_flag && sortcol == 0 && nme > maxids) { + maxids = nme; + memory->destroy(ids); + memory->create(ids, maxids, "dump:ids"); + } + + if (sort_flag && sortcol == 0) + pack(ids); + else + pack(NULL); + if (sort_flag) + sort(); + + openfile(); + internal->fh.BeginStep(); + // write info on data as scalars (by me==0) + if (me == 0) { + internal->fh.Put("ntimestep", update->ntimestep); + internal->fh.Put("nprocs", nprocs); + + internal->fh.Put("boxxlo", boxxlo); + internal->fh.Put("boxxhi", boxxhi); + internal->fh.Put("boxylo", boxylo); + internal->fh.Put("boxyhi", boxyhi); + internal->fh.Put("boxzlo", boxzlo); + internal->fh.Put("boxzhi", boxzhi); + + if (domain->triclinic) { + internal->fh.Put("boxxy", boxxy); + internal->fh.Put("boxxz", boxxz); + internal->fh.Put("boxyz", boxyz); + } + } + // Everyone needs to write scalar variables that are used as dimensions and + // offsets of arrays + internal->fh.Put("natoms", ntotal); + internal->fh.Put("ncolumns", size_one); + internal->fh.Put("nme", bnme); + internal->fh.Put("offset", atomOffset); + // now write the atoms + internal->fh.Put(internal->varAtoms, buf); + internal->fh.EndStep(); // I/O will happen now... + + if (multifile) { + internal->fh.Close(); + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpAtomADIOS::init_style() +{ + if (image_flag == 0) + size_one = 5; + else + size_one = 8; + + // setup boundary string + + domain->boundary_string(boundstr); + + // remove % from filename since ADIOS always writes a global file with + // data/metadata + int len = strlen(filename); + char *ptr = strchr(filename, '%'); + if (ptr) { + *ptr = '\0'; + char *s = new char[len - 1]; + snprintf(s, sizeof(s), "%s%s", filename, ptr + 1); + strncpy(filename, s, len); + } + + // setup column string + + if (scale_flag == 0 && image_flag == 0) + columns = (char *)"id type x y z"; + else if (scale_flag == 0 && image_flag == 1) + columns = (char *)"id type x y z ix iy iz"; + else if (scale_flag == 1 && image_flag == 0) + columns = (char *)"id type xs ys zs"; + else if (scale_flag == 1 && image_flag == 1) + columns = (char *)"id type xs ys zs ix iy iz"; + + // setup function ptrs + + if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 0) + pack_choice = &DumpAtomADIOS::pack_scale_noimage; + else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 0) + pack_choice = &DumpAtomADIOS::pack_scale_image; + else if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 1) + pack_choice = &DumpAtomADIOS::pack_scale_noimage_triclinic; + else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 1) + pack_choice = &DumpAtomADIOS::pack_scale_image_triclinic; + else if (scale_flag == 0 && image_flag == 0) + pack_choice = &DumpAtomADIOS::pack_noscale_noimage; + else if (scale_flag == 0 && image_flag == 1) + pack_choice = &DumpAtomADIOS::pack_noscale_image; + + /* Define the group of variables for the atom style here since it's a fixed + * set */ + internal->io = internal->ad->DeclareIO(internal->ioName); + if (!internal->io.InConfigFile()) { + // if not defined by user, we can change the default settings + // BPFile is the default writer + internal->io.SetEngine("BPFile"); + int num_aggregators = multiproc; + if (num_aggregators == 0) + num_aggregators = 1; + char nstreams[128]; + snprintf(nstreams, sizeof(nstreams), "%d", num_aggregators); + internal->io.SetParameters({{"substreams", nstreams}}); + if (me == 0 && screen) + fprintf( + screen, + "ADIOS method for %s is n-to-m (aggregation with %s writers)\n", + filename, nstreams); + } + + internal->io.DefineVariable("ntimestep"); + internal->io.DefineVariable("natoms"); + + internal->io.DefineVariable("nprocs"); + internal->io.DefineVariable("ncolumns"); + + internal->io.DefineVariable("boxxlo"); + internal->io.DefineVariable("boxxhi"); + internal->io.DefineVariable("boxylo"); + internal->io.DefineVariable("boxyhi"); + internal->io.DefineVariable("boxzlo"); + internal->io.DefineVariable("boxzhi"); + + internal->io.DefineVariable("boxxy"); + internal->io.DefineVariable("boxxz"); + internal->io.DefineVariable("boxyz"); + + internal->io.DefineAttribute("triclinic", domain->triclinic); + internal->io.DefineAttribute("scaled", scale_flag); + internal->io.DefineAttribute("image", image_flag); + + int *boundaryptr = reinterpret_cast(domain->boundary); + internal->io.DefineAttribute("boundary", boundaryptr, 6); + + internal->io.DefineAttribute("columns", columns); + internal->io.DefineAttribute("boundarystr", boundstr); + internal->io.DefineAttribute("LAMMPS/dump_style", "atom"); + internal->io.DefineAttribute("LAMMPS/version", + universe->version); + internal->io.DefineAttribute("LAMMPS/num_ver", + universe->num_ver); + + internal->io.DefineVariable( + "nme", {adios2::LocalValueDim}); // local dimension variable + internal->io.DefineVariable( + "offset", {adios2::LocalValueDim}); // local dimension variable + + // atom table size is not known at the moment + // it will be correctly defined at the moment of write + size_t UnknownSizeYet = 1; + size_t nColumns = static_cast(size_one); + internal->varAtoms = internal->io.DefineVariable( + "atoms", {UnknownSizeYet, nColumns}, {UnknownSizeYet, 0}, + {UnknownSizeYet, nColumns}); +} diff --git a/src/USER-ADIOS/dump_atom_adios.h b/src/USER-ADIOS/dump_atom_adios.h new file mode 100644 index 0000000000..dc6bc519bb --- /dev/null +++ b/src/USER-ADIOS/dump_atom_adios.h @@ -0,0 +1,62 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef DUMP_CLASS +// clang-format off +DumpStyle(atom/adios, DumpAtomADIOS) +// clang-format on +#else + +#ifndef LMP_DUMP_ATOM_ADIOS_H +#define LMP_DUMP_ATOM_ADIOS_H + +#include "dump_atom.h" + +namespace LAMMPS_NS +{ + +class DumpAtomADIOSInternal; + +class DumpAtomADIOS : public DumpAtom +{ + +public: + DumpAtomADIOS(class LAMMPS *, int, char **); + virtual ~DumpAtomADIOS(); + +protected: + virtual void openfile(); + virtual void write(); + virtual void init_style(); + +private: + DumpAtomADIOSInternal *internal; +}; +} + +#endif +#endif + + /* ERROR/WARNING messages: + + E: Cannot open dump file %s + + The output file for the dump command cannot be opened. Check that the + path and name are correct. + + E: Too much per-proc info for dump + + Number of local atoms times number of columns must fit in a 32-bit + integer for dump. + + */ diff --git a/src/USER-ADIOS/dump_custom_adios.cpp b/src/USER-ADIOS/dump_custom_adios.cpp new file mode 100644 index 0000000000..67f3deeb64 --- /dev/null +++ b/src/USER-ADIOS/dump_custom_adios.cpp @@ -0,0 +1,435 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Norbert Podhorszki (ORNL) +------------------------------------------------------------------------- */ + +#include "dump_custom_adios.h" +#include "atom.h" +#include "compute.h" +#include "domain.h" +#include "error.h" +#include "fix.h" +#include "force.h" +#include "group.h" +#include "input.h" +#include "memory.h" +#include "modify.h" +#include "region.h" +#include "universe.h" +#include "update.h" +#include "variable.h" +#include +#include + +#include "adios2.h" + +using namespace LAMMPS_NS; + +#define MAX_TEXT_HEADER_SIZE 4096 +#define DUMP_BUF_CHUNK_SIZE 16384 +#define DUMP_BUF_INCREMENT_SIZE 4096 + +enum { + ID, + MOL, + TYPE, + ELEMENT, + MASS, + X, + Y, + Z, + XS, + YS, + ZS, + XSTRI, + YSTRI, + ZSTRI, + XU, + YU, + ZU, + XUTRI, + YUTRI, + ZUTRI, + XSU, + YSU, + ZSU, + XSUTRI, + YSUTRI, + ZSUTRI, + IX, + IY, + IZ, + VX, + VY, + VZ, + FX, + FY, + FZ, + Q, + MUX, + MUY, + MUZ, + MU, + RADIUS, + DIAMETER, + OMEGAX, + OMEGAY, + OMEGAZ, + ANGMOMX, + ANGMOMY, + ANGMOMZ, + TQX, + TQY, + TQZ, + SPIN, + ERADIUS, + ERVEL, + ERFORCE, + COMPUTE, + FIX, + VARIABLE +}; +enum { LT, LE, GT, GE, EQ, NEQ }; +enum { INT, DOUBLE, STRING, BIGINT }; // same as in DumpCustom + +namespace LAMMPS_NS +{ +class DumpCustomADIOSInternal +{ + +public: + DumpCustomADIOSInternal(){}; + ~DumpCustomADIOSInternal() = default; + + // name of adios group, referrable in adios2_config.xml + const std::string ioName = "custom"; + adios2::ADIOS *ad = nullptr; // adios object + adios2::IO io; // adios group of variables and attributes in this dump + adios2::Engine fh; // adios file/stream handle object + // one ADIOS output variable we need to change every step + adios2::Variable varAtoms; + // list of column names for the atom table + // (individual list of 'columns' string) + std::vector columnNames; +}; +} + +/* ---------------------------------------------------------------------- */ + +DumpCustomADIOS::DumpCustomADIOS(LAMMPS *lmp, int narg, char **arg) +: DumpCustom(lmp, narg, arg) +{ + internal = new DumpCustomADIOSInternal(); + internal->ad = + new adios2::ADIOS("adios2_config.xml", world, adios2::DebugON); + + // if (screen) fprintf(screen, "DumpCustomADIOS constructor: nvariable=%d + // id_variable=%p, variables=%p, nfield=%d, earg=%p\n", nvariable, + // id_variable, variable, nfield, earg); + internal->columnNames.reserve(nfield); + for (int i = 0; i < nfield; ++i) { + internal->columnNames.push_back(earg[i]); + // if (screen) fprintf(screen, "earg[%d] = '%s'\n", i, earg[i]); + } +} + +/* ---------------------------------------------------------------------- */ + +DumpCustomADIOS::~DumpCustomADIOS() +{ + internal->columnNames.clear(); + if (internal->fh) { + internal->fh.Close(); + } + delete internal->ad; + delete internal; +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustomADIOS::openfile() +{ + if (multifile) { + // if one file per timestep, replace '*' with current timestep + char *filestar = strdup(filename); + char *filecurrent = new char[strlen(filestar) + 16]; + char *ptr = strchr(filestar, '*'); + *ptr = '\0'; + if (padflag == 0) + sprintf(filecurrent, "%s" BIGINT_FORMAT "%s", filestar, + update->ntimestep, ptr + 1); + else { + char bif[8], pad[16]; + strcpy(bif, BIGINT_FORMAT); + sprintf(pad, "%%s%%0%d%s%%s", padflag, &bif[1]); + sprintf(filecurrent, pad, filestar, update->ntimestep, ptr + 1); + } + internal->fh = + internal->io.Open(filecurrent, adios2::Mode::Write, world); + if (!internal->fh) { + char str[128]; + sprintf(str, "Cannot open dump file %s", filecurrent); + error->one(FLERR, str); + } + free(filestar); + delete[] filecurrent; + } else { + if (!singlefile_opened) { + internal->fh = + internal->io.Open(filename, adios2::Mode::Write, world); + if (!internal->fh) { + char str[128]; + sprintf(str, "Cannot open dump file %s", filename); + error->one(FLERR, str); + } + singlefile_opened = 1; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustomADIOS::write() +{ + if (domain->triclinic == 0) { + boxxlo = domain->boxlo[0]; + boxxhi = domain->boxhi[0]; + boxylo = domain->boxlo[1]; + boxyhi = domain->boxhi[1]; + boxzlo = domain->boxlo[2]; + boxzhi = domain->boxhi[2]; + } else { + boxxlo = domain->boxlo_bound[0]; + boxxhi = domain->boxhi_bound[0]; + boxylo = domain->boxlo_bound[1]; + boxyhi = domain->boxhi_bound[1]; + boxzlo = domain->boxlo_bound[2]; + boxzhi = domain->boxhi_bound[2]; + boxxy = domain->xy; + boxxz = domain->xz; + boxyz = domain->yz; + } + + // nme = # of dump lines this proc contributes to dump + + nme = count(); + + // ntotal = total # of atoms in snapshot + // atomOffset = sum of # of atoms up to this proc (exclusive prefix sum) + + bigint bnme = nme; + MPI_Allreduce(&bnme, &ntotal, 1, MPI_LMP_BIGINT, MPI_SUM, world); + + bigint atomOffset; // sum of all atoms on processes 0..me-1 + MPI_Scan(&bnme, &atomOffset, 1, MPI_LMP_BIGINT, MPI_SUM, world); + atomOffset -= nme; // exclusive prefix sum needed + + // Now we know the global size and the local subset size and offset + // of the atoms table + size_t nAtomsGlobal = static_cast(ntotal); + size_t startRow = static_cast(atomOffset); + size_t nAtomsLocal = static_cast(nme); + size_t nColumns = static_cast(size_one); + internal->varAtoms.SetShape({nAtomsGlobal, nColumns}); + internal->varAtoms.SetSelection({{startRow, 0}, {nAtomsLocal, nColumns}}); + + // insure filewriter proc can receive everyone's info + // limit nmax*size_one to int since used as arg in MPI_Rsend() below + // pack my data into buf + // if sorting on IDs also request ID list from pack() + // sort buf as needed + + if (nme > maxbuf) { + if ((bigint)nme * size_one > MAXSMALLINT) + error->all(FLERR, "Too much per-proc info for dump"); + maxbuf = nme; + memory->destroy(buf); + memory->create(buf, (maxbuf * size_one), "dump:buf"); + } + if (sort_flag && sortcol == 0 && nme > maxids) { + maxids = nme; + memory->destroy(ids); + memory->create(ids, maxids, "dump:ids"); + } + + if (sort_flag && sortcol == 0) + pack(ids); + else + pack(NULL); + if (sort_flag) + sort(); + + openfile(); + internal->fh.BeginStep(); + // write info on data as scalars (by me==0) + if (me == 0) { + internal->fh.Put("ntimestep", update->ntimestep); + internal->fh.Put("nprocs", nprocs); + + internal->fh.Put("boxxlo", boxxlo); + internal->fh.Put("boxxhi", boxxhi); + internal->fh.Put("boxylo", boxylo); + internal->fh.Put("boxyhi", boxyhi); + internal->fh.Put("boxzlo", boxzlo); + internal->fh.Put("boxzhi", boxzhi); + + if (domain->triclinic) { + internal->fh.Put("boxxy", boxxy); + internal->fh.Put("boxxz", boxxz); + internal->fh.Put("boxyz", boxyz); + } + } + // Everyone needs to write scalar variables that are used as dimensions and + // offsets of arrays + internal->fh.Put("natoms", ntotal); + internal->fh.Put("ncolumns", size_one); + internal->fh.Put("nme", bnme); + internal->fh.Put("offset", atomOffset); + // now write the atoms + internal->fh.Put("atoms", buf); + internal->fh.EndStep(); // I/O will happen now... + + if (multifile) { + internal->fh.Close(); + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustomADIOS::init_style() +{ + + // setup boundary string + + domain->boundary_string(boundstr); + + // remove % from filename since ADIOS always writes a global file with + // data/metadata + int len = strlen(filename); + char *ptr = strchr(filename, '%'); + if (ptr) { + *ptr = '\0'; + char *s = new char[len - 1]; + sprintf(s, "%s%s", filename, ptr + 1); + strncpy(filename, s, len); + } + + /* The next four loops are copied from dump_custom_mpiio, but nothing is + * done with them. + * It is unclear why we need them here. + * For metadata, variable[] will be written out as an ADIOS attribute if + * nvariable>0 + */ + // find current ptr for each compute,fix,variable + // check that fix frequency is acceptable + int icompute; + for (int i = 0; i < ncompute; i++) { + icompute = modify->find_compute(id_compute[i]); + if (icompute < 0) + error->all(FLERR, "Could not find dump custom compute ID"); + compute[i] = modify->compute[icompute]; + } + + int ifix; + for (int i = 0; i < nfix; i++) { + ifix = modify->find_fix(id_fix[i]); + if (ifix < 0) + error->all(FLERR, "Could not find dump custom fix ID"); + fix[i] = modify->fix[ifix]; + if (nevery % modify->fix[ifix]->peratom_freq) + error->all(FLERR, + "Dump custom and fix not computed at compatible times"); + } + + int ivariable; + for (int i = 0; i < nvariable; i++) { + ivariable = input->variable->find(id_variable[i]); + if (ivariable < 0) + error->all(FLERR, "Could not find dump custom variable name"); + variable[i] = ivariable; + } + + // set index and check validity of region + if (iregion >= 0) { + iregion = domain->find_region(idregion); + if (iregion == -1) + error->all(FLERR, "Region ID for dump custom does not exist"); + } + + /* Define the group of variables for the atom style here since it's a fixed + * set */ + internal->io = internal->ad->DeclareIO(internal->ioName); + if (!internal->io.InConfigFile()) { + // if not defined by user, we can change the default settings + // BPFile is the default writer + internal->io.SetEngine("BPFile"); + int num_aggregators = multiproc; + if (num_aggregators == 0) + num_aggregators = 1; + char nstreams[128]; + sprintf(nstreams, "%d", num_aggregators); + internal->io.SetParameters({{"substreams", nstreams}}); + if (me == 0 && screen) + fprintf( + screen, + "ADIOS method for %s is n-to-m (aggregation with %s writers)\n", + filename, nstreams); + } + + internal->io.DefineVariable("ntimestep"); + internal->io.DefineVariable("natoms"); + + internal->io.DefineVariable("nprocs"); + internal->io.DefineVariable("ncolumns"); + + internal->io.DefineVariable("boxxlo"); + internal->io.DefineVariable("boxxhi"); + internal->io.DefineVariable("boxylo"); + internal->io.DefineVariable("boxyhi"); + internal->io.DefineVariable("boxzlo"); + internal->io.DefineVariable("boxzhi"); + + internal->io.DefineVariable("boxxy"); + internal->io.DefineVariable("boxxz"); + internal->io.DefineVariable("boxyz"); + + internal->io.DefineAttribute("triclinic", domain->triclinic); + + int *boundaryptr = reinterpret_cast(domain->boundary); + internal->io.DefineAttribute("boundary", boundaryptr, 6); + + size_t nColumns = static_cast(size_one); + internal->io.DefineAttribute( + "columns", internal->columnNames.data(), nColumns); + internal->io.DefineAttribute("columnstr", columns); + internal->io.DefineAttribute("boundarystr", boundstr); + internal->io.DefineAttribute("LAMMPS/dump_style", "atom"); + internal->io.DefineAttribute("LAMMPS/version", + universe->version); + internal->io.DefineAttribute("LAMMPS/num_ver", + universe->num_ver); + + internal->io.DefineVariable( + "nme", {adios2::LocalValueDim}); // local dimension variable + internal->io.DefineVariable( + "offset", {adios2::LocalValueDim}); // local dimension variable + + // atom table size is not known at the moment + // it will be correctly defined at the moment of write + size_t UnknownSizeYet = 1; + internal->varAtoms = internal->io.DefineVariable( + "atoms", {UnknownSizeYet, nColumns}, {UnknownSizeYet, 0}, + {UnknownSizeYet, nColumns}); +} diff --git a/src/USER-ADIOS/dump_custom_adios.h b/src/USER-ADIOS/dump_custom_adios.h new file mode 100644 index 0000000000..d5d41eb8c7 --- /dev/null +++ b/src/USER-ADIOS/dump_custom_adios.h @@ -0,0 +1,87 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef DUMP_CLASS +// clang-format off +DumpStyle(custom/adios, DumpCustomADIOS) +// clang-format on +#else + +#ifndef LMP_DUMP_CUSTOM_ADIOS_H +#define LMP_DUMP_CUSTOM_ADIOS_H + +#include "dump_custom.h" + +namespace LAMMPS_NS +{ + +class DumpCustomADIOSInternal; + +class DumpCustomADIOS : public DumpCustom +{ +public: + DumpCustomADIOS(class LAMMPS *, int, char **); + virtual ~DumpCustomADIOS(); + +protected: + virtual void openfile(); + virtual void write(); + virtual void init_style(); + +private: + DumpCustomADIOSInternal *internal; +}; +} + +#endif +#endif + + /* ERROR/WARNING messages: + + E: Cannot open dump file %s + + The output file for the dump command cannot be opened. Check that the + path and name are correct. + + E: Too much per-proc info for dump + + Number of local atoms times number of columns must fit in a 32-bit + integer for dump. + + E: Dump_modify format string is too short + + There are more fields to be dumped in a line of output than your + format string specifies. + + E: Could not find dump custom compute ID + + Self-explanatory. + + E: Could not find dump custom fix ID + + Self-explanatory. + + E: Dump custom and fix not computed at compatible times + + The fix must produce per-atom quantities on timesteps that dump custom + needs them. + + E: Could not find dump custom variable name + + Self-explanatory. + + E: Region ID for dump custom does not exist + + Self-explanatory. + + */ diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp index 2dcb3e6296..806e4f3a14 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.cpp +++ b/src/USER-AWPMD/pair_awpmd_cut.cpp @@ -274,13 +274,12 @@ void PairAWPMDCut::compute(int eflag, int vflag) int i = ilist[ii]; if(gmap[i]<0) // this particle was filtered out continue; - if(spin[i]==0){ // this is an ion, copying forces + if (spin[i]==0) { // this is an ion, copying forces int ion=gmap[i]; f[i][0]=fi[ion][0]; f[i][0]=fi[ion][1]; f[i][0]=fi[ion][2]; - } - else { // electron + } else { // electron int iel=gmap[i]; int s=spin[i] >0 ? 0 : 1; wpmd->get_wp_force(s,iel,(Vector_3 *)f[i],(Vector_3 *)(atom->vforce+3*i),atom->erforce+i,atom->ervelforce+i,(Vector_2 *)(atom->csforce+2*i)); @@ -304,12 +303,11 @@ void PairAWPMDCut::compute(int eflag, int vflag) if (eflag_atom) { // transfer per-atom energies here for (int i = 0; i < ntot; i++) { - if(gmap[i]<0) // this particle was filtered out + if (gmap[i]<0) // this particle was filtered out continue; - if(spin[i]==0){ + if (spin[i]==0) { eatom[i]=wpmd->Eiep[gmap[i]]+wpmd->Eiip[gmap[i]]; - } - else { + } else { int s=spin[i] >0 ? 0 : 1; eatom[i]=wpmd->Eep[s][gmap[i]]+wpmd->Eeip[s][gmap[i]]+wpmd->Eeep[s][gmap[i]]+wpmd->Ewp[s][gmap[i]]; } @@ -474,9 +472,9 @@ void PairAWPMDCut::coeff(int narg, char **arg) if(cut_global<0) cut_global=half_box_length; - if (!allocated) + if (!allocated) { allocate(); - else{ + } else { int i,j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp index bf11b1d6ba..7bdb8933e3 100644 --- a/src/USER-BOCS/fix_bocs.cpp +++ b/src/USER-BOCS/fix_bocs.cpp @@ -697,6 +697,11 @@ int FixBocs::read_F_table( char *filename, int p_basis_type ) "of %d in read_F_table",p_basis_type); error->all(FLERR,errmsg); } + // cleanup + for (i = 0; i < N_columns; ++i) { + free(data[i]); + } + free(data); return n_entries; } diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README index d71f3b7a43..8e3f16372c 100644 --- a/src/USER-CGDNA/README +++ b/src/USER-CGDNA/README @@ -74,10 +74,10 @@ pair_oxdna_coaxstk.cpp: coaxial stacking interaction between nucleotides pair_oxdna2_excv.cpp, pair_oxdna2_stk.cpp, pair_oxdna2_coaxstk.cpp: - corresponding pair styles in oxDNA2 (see [3]) + corresponding pair styles in oxDNA2 (see [3]) pair_oxdna2_dh.cpp: Debye-Hueckel electrostatic interaction between backbone - sites + sites ** Fixes provided by this package: diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 4c57a8e70f..dcd434cb4a 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -147,12 +147,12 @@ int NBinSSA::coord2ssaAIR(const double *x) if(iz < 0){ return -1; } else if(iz == 0){ - if( iy<0 ) return -1; // bottom left/middle/right - if( (iy==0) && (ix<0) ) return -1; // left atoms - if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms - if( (iy==0) && (ix>0) ) return 2; // Right atoms - if( (iy>0) && (ix==0) ) return 1; // Top-middle atoms - if( (iy>0) && (ix!=0) ) return 3; // Top-right and top-left atoms + if (iy<0) return -1; // bottom left/middle/right + if ((iy==0) && (ix<0) ) return -1; // left atoms + if ((iy==0) && (ix==0)) return 0; // Locally owned atoms + if ((iy==0) && (ix>0) ) return 2; // Right atoms + if ((iy>0) && (ix==0)) return 1; // Top-middle atoms + if ((iy>0) && (ix!=0)) return 3; // Top-right and top-left atoms } else { // iz > 0 if((ix==0) && (iy==0)) return 4; // Back atoms if((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp index ce5d3a92a9..f9da40dfb9 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp @@ -683,7 +683,7 @@ void *PairLJCutTholeLong::extract(const char *str, int &dim) { dim = 0; if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; - dim = 6; + dim = 2; if (strcmp(str,"epsilon") == 0) return (void *) epsilon; if (strcmp(str,"sigma") == 0) return (void *) sigma; if (strcmp(str,"scale") == 0) return (void *) scale; diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp index 6901ad1f2d..5a518d819b 100644 --- a/src/USER-DRUDE/pair_thole.cpp +++ b/src/USER-DRUDE/pair_thole.cpp @@ -414,7 +414,7 @@ double PairThole::single(int i, int j, int itype, int jtype, void *PairThole::extract(const char *str, int &dim) { - dim = 4; + dim = 2; if (strcmp(str,"scale") == 0) return (void *) scale; if (strcmp(str,"polar") == 0) return (void *) polar; if (strcmp(str,"thole") == 0) return (void *) thole; diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp index 13cb34048c..ed2274dcf9 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.cpp +++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp @@ -75,7 +75,7 @@ void FixNVTSllodEff::init() int i; for (i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"deform") == 0) { + if (strncmp(modify->fix[i]->style,"deform",6) == 0) { if (((FixDeform *) modify->fix[i])->remapflag != Domain::V_REMAP) error->all(FLERR,"Using fix nvt/sllod/eff with inconsistent fix deform " "remap option"); diff --git a/src/USER-FEP/Install.sh b/src/USER-FEP/Install.sh index 09c2024ad2..c6e7a53aa1 100755 --- a/src/USER-FEP/Install.sh +++ b/src/USER-FEP/Install.sh @@ -50,4 +50,10 @@ action pair_morse_soft.cpp action pair_morse_soft.h action pair_tip4p_long_soft.cpp pppm_tip4p.cpp action pair_tip4p_long_soft.h pppm_tip4p.cpp +action pair_lj_class2_soft.cpp +action pair_lj_class2_soft.h +action pair_lj_class2_coul_cut_soft.cpp +action pair_lj_class2_coul_cut_soft.h +action pair_lj_class2_coul_long_soft.cpp pppm.cpp +action pair_lj_class2_coul_long_soft.h pppm.cpp diff --git a/src/USER-FEP/README b/src/USER-FEP/README index 8c942a90d8..90e58f9e82 100644 --- a/src/USER-FEP/README +++ b/src/USER-FEP/README @@ -16,3 +16,7 @@ Pair style morse/soft was contributed by Stefan Paquay, s.paquay at tue.nl Applied Physics/Theory of Polymers and Soft Matter, Eindhoven University of Technology (TU/e), The Netherlands Contact him in case of problems with this pair style. + +Pair styles lj/class2/soft were contributed by Evangelos Voyiatzis at +Technical University of Darmstadt (e.voyiatzis at theo.chemie.tu-darmstadt.de) +Contact him in case of problems with these pair styles. diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp new file mode 100644 index 0000000000..7970097cfe --- /dev/null +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp @@ -0,0 +1,519 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_lj_class2_coul_cut_soft.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairLJClass2CoulCutSoft::PairLJClass2CoulCutSoft(LAMMPS *lmp) : Pair(lmp) +{ + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairLJClass2CoulCutSoft::~PairLJClass2CoulCutSoft() +{ + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(cut_coul); + memory->destroy(cut_coulsq); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(lambda); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(offset); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double rsq,forcecoul,forcelj; + double factor_coul,factor_lj; + double denc, denlj, r4sig6; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + + if (rsq < cut_coulsq[itype][jtype]) { + denc = sqrt(lj4[itype][jtype] + rsq); + forcecoul = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc); + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0); + r4sig6 = rsq*rsq / lj2[itype][jtype]; + forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * + (18.0*r4sig6*pow(denlj, -2.5) - 18.0*r4sig6*pow(denlj, -2)); + } else forcelj = 0.0; + + fpair = factor_coul*forcecoul + factor_lj*forcelj; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_coulsq[itype][jtype]) + ecoul = factor_coul * qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc; + else ecoul = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0); + evdwl = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) - + offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut_lj,n+1,n+1,"pair:cut_lj"); + memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + memory->create(cut_coul,n+1,n+1,"pair:cut_coul"); + memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(lambda,n+1,n+1,"pair:lambda"); + memory->create(lj1,n+1,n+1,"pair:lj1"); + memory->create(lj2,n+1,n+1,"pair:lj2"); + memory->create(lj3,n+1,n+1,"pair:lj3"); + memory->create(lj4,n+1,n+1,"pair:lj4"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::settings(int narg, char **arg) +{ + if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command"); + + nlambda = force->numeric(FLERR,arg[0]); + alphalj = force->numeric(FLERR,arg[1]); + alphac = force->numeric(FLERR,arg[2]); + + cut_lj_global = force->numeric(FLERR,arg[3]); + if (narg == 4) cut_coul_global = cut_lj_global; + else cut_coul_global = force->numeric(FLERR,arg[4]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_lj[i][j] = cut_lj_global; + cut_coul[i][j] = cut_coul_global; + } + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::coeff(int narg, char **arg) +{ + if (narg < 5 || narg > 7) error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double lambda_one = force->numeric(FLERR,arg[4]); + if (sigma_one <= 0.0) + error->all(FLERR,"Incorrect args for pair coefficients"); + + double cut_lj_one = cut_lj_global; + double cut_coul_one = cut_coul_global; + if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]); + if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + cut_lj[i][j] = cut_lj_one; + lambda[i][j] = lambda_one; + cut_coul[i][j] = cut_coul_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style lj/class2/coul/cut/soft requires atom attribute q"); + + neighbor->request(this,instance_me); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLJClass2CoulCutSoft::init_one(int i, int j) +{ + // always mix epsilon,sigma via sixthpower rules + // mix distance via user-defined rule + + if (setflag[i][j] == 0) { + epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) * + pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) / + (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0)); + sigma[i][j] = + pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0); + if (lambda[i][i] != lambda[j][j]) + error->all(FLERR,"Pair lj/class2/coul/cut/soft different lambda values in mix"); + lambda[i][j] = lambda[i][i]; + cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]); + cut_coul[i][j] = mix_distance(cut_coul[i][i],cut_coul[j][j]); + } + + double cut = MAX(cut_lj[i][j],cut_coul[i][j]); + cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; + cut_coulsq[i][j] = cut_coul[i][j] * cut_coul[i][j]; + + lj1[i][j] = pow(lambda[i][j], nlambda); + lj2[i][j] = pow(sigma[i][j], 6.0); + lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]); + lj4[i][j] = alphac * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]); + + if (offset_flag && (cut_lj[i][j] > 0.0)) { + double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0); + offset[i][j] = lj1[i][j] * epsilon[i][j] * (2.0*pow(denlj,-1.5) - 3.0*pow(denlj,-1.0)); + } else offset[i][j] = 0.0; + + epsilon[j][i] = epsilon[i][j]; + sigma[j][i] = sigma[i][j]; + lambda[j][i] = lambda[i][j]; + cut_ljsq[j][i] = cut_ljsq[i][j]; + cut_coulsq[j][i] = cut_coulsq[i][j]; + lj1[j][i] = lj1[i][j]; + lj2[j][i] = lj2[i][j]; + lj3[j][i] = lj3[i][j]; + lj4[j][i] = lj4[i][j]; + offset[j][i] = offset[i][j]; + + // compute I,J contribution to long-range tail correction + // count total # of atoms of type I and J via Allreduce + + if (tail_flag) { + int *type = atom->type; + int nlocal = atom->nlocal; + + double count[2],all[2]; + count[0] = count[1] = 0.0; + for (int k = 0; k < nlocal; k++) { + if (type[k] == i) count[0] += 1.0; + if (type[k] == j) count[1] += 1.0; + } + MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); + + double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j]; + double sig6 = sig3*sig3; + double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j]; + double rc6 = rc3*rc3; + // the tail and pressure corrections are not exact but approximate + etail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] * + sig6 * (sig3 - 3.0*rc3) / (3.0*rc6); + ptail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] * + sig6 * (sig3 - 2.0*rc3) / rc6; + } + + return cut; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&lambda[i][j],sizeof(double),1,fp); + fwrite(&cut_lj[i][j],sizeof(double),1,fp); + fwrite(&cut_coul[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&lambda[i][j],sizeof(double),1,fp); + fread(&cut_lj[i][j],sizeof(double),1,fp); + fread(&cut_coul[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::write_restart_settings(FILE *fp) +{ + fwrite(&nlambda,sizeof(double),1,fp); + fwrite(&alphalj,sizeof(double),1,fp); + fwrite(&alphac,sizeof(double),1,fp); + + fwrite(&cut_lj_global,sizeof(double),1,fp); + fwrite(&cut_coul_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&nlambda,sizeof(double),1,fp); + fread(&alphalj,sizeof(double),1,fp); + fread(&alphac,sizeof(double),1,fp); + + fread(&cut_lj_global,sizeof(double),1,fp); + fread(&cut_coul_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); + MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world); + MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world); + + MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairLJClass2CoulCutSoft::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j], + lambda[i][j],cut_lj[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairLJClass2CoulCutSoft::single(int i, int j, int itype, int jtype, + double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double forcecoul,forcelj,phicoul,philj; + double denc, denlj, r4sig6; + + if (rsq < cut_coulsq[itype][jtype]) { + denc = sqrt(lj4[itype][jtype] + rsq); + forcecoul = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / + (denc*denc*denc); + } else forcecoul = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + r4sig6 = rsq*rsq / lj2[itype][jtype]; + denlj = lj3[itype][jtype] + rsq*r4sig6; + forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * + (18.0*r4sig6/(denlj*denlj*sqrt(denlj)) - 18.0*r4sig6/(denlj*denlj)); + } else forcelj = 0.0; + fforce = factor_coul*forcecoul + factor_lj*forcelj; + + double eng = 0.0; + if (rsq < cut_coulsq[itype][jtype]) { + phicoul = force->qqrd2e *lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc; + eng += factor_coul*phicoul; + } + if (rsq < cut_ljsq[itype][jtype]) { + philj = lj1[itype][jtype] * epsilon[itype][jtype] * + (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) - offset[itype][jtype]; + eng += factor_lj*philj; + } + + return eng; +} + +/* ---------------------------------------------------------------------- */ + +void *PairLJClass2CoulCutSoft::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; + dim = 2; + if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + if (strcmp(str,"sigma") == 0) return (void *) sigma; + if (strcmp(str,"lambda") == 0) return (void *) lambda; + return NULL; +} diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.h b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h new file mode 100644 index 0000000000..d4d8c264b5 --- /dev/null +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.h @@ -0,0 +1,81 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/class2/coul/cut/soft,PairLJClass2CoulCutSoft) + +#else + +#ifndef LMP_PAIR_LJ_CLASS2_COUL_CUT_SOFT_H +#define LMP_PAIR_LJ_CLASS2_COUL_CUT_SOFT_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLJClass2CoulCutSoft : public Pair { + public: + PairLJClass2CoulCutSoft(class LAMMPS *); + virtual ~PairLJClass2CoulCutSoft(); + virtual void compute(int, int); + virtual void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + + protected: + double cut_lj_global,cut_coul_global; + double **cut_lj,**cut_ljsq; + double **cut_coul,**cut_coulsq; + double **epsilon,**sigma, **lambda; + double nlambda, alphalj, alphac; + double **lj1,**lj2,**lj3,**lj4,**offset; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/class2/coul/cut/soft requires atom attribute q + +The atom style defined does not have this attribute. + +E: Pair lj/class2/coul/cut/soft different lambda values in mix + +The value of lambda has to be the same for I J pairs. + +*/ diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp new file mode 100644 index 0000000000..13096a64c6 --- /dev/null +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp @@ -0,0 +1,543 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_lj_class2_coul_long_soft.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "kspace.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +/* ---------------------------------------------------------------------- */ + +PairLJClass2CoulLongSoft::PairLJClass2CoulLongSoft(LAMMPS *lmp) : Pair(lmp) +{ + ewaldflag = pppmflag = 1; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairLJClass2CoulLongSoft::~PairLJClass2CoulLongSoft() +{ + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(lambda); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(offset); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction; + double rsq,r,forcecoul,forcelj; + double grij,expm2,prefactor,t,erfc; + double factor_coul,factor_lj; + double denc, denlj, r4sig6; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + + if (rsq < cut_coulsq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + denc = sqrt(lj4[itype][jtype] + rsq); + prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / (denc*denc*denc); + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + r4sig6 = rsq*rsq / lj2[itype][jtype]; + denlj = lj3[itype][jtype] + rsq*r4sig6; + forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * + (18.0*r4sig6*pow(denlj, -2.5) - 18.0*r4sig6*pow(denlj, -2)); + } else forcelj = 0.0; + + fpair = forcecoul + factor_lj*forcelj; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_coulsq) { + prefactor = qqrd2e * lj1[itype][jtype] * qtmp*q[j] / denc; + ecoul = prefactor*erfc; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + r4sig6 = rsq*rsq / lj2[itype][jtype]; + denlj = lj3[itype][jtype] + rsq*r4sig6; + evdwl = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) - + offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cut_lj,n+1,n+1,"pair:cut_lj"); + memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(lambda,n+1,n+1,"pair:lambda"); + memory->create(lj1,n+1,n+1,"pair:lj1"); + memory->create(lj2,n+1,n+1,"pair:lj2"); + memory->create(lj3,n+1,n+1,"pair:lj3"); + memory->create(lj4,n+1,n+1,"pair:lj4"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::settings(int narg, char **arg) +{ + if (narg < 4 || narg > 5) error->all(FLERR,"Illegal pair_style command"); + + nlambda = force->numeric(FLERR,arg[0]); + alphalj = force->numeric(FLERR,arg[1]); + alphac = force->numeric(FLERR,arg[2]); + + cut_lj_global = force->numeric(FLERR,arg[3]); + if (narg == 4) cut_coul = cut_lj_global; + else cut_coul = force->numeric(FLERR,arg[4]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut_lj[i][j] = cut_lj_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::coeff(int narg, char **arg) +{ + if (narg < 5 || narg > 6) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double lambda_one = force->numeric(FLERR,arg[4]); + if (sigma_one <= 0.0) + error->all(FLERR,"Incorrect args for pair coefficients"); + + double cut_lj_one = cut_lj_global; + if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + lambda[i][j] = lambda_one; + cut_lj[i][j] = cut_lj_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::init_style() +{ + if (!atom->q_flag) + error->all(FLERR, + "Pair style lj/class2/coul/long/soft requires atom attribute q"); + + neighbor->request(this,instance_me); + + cut_coulsq = cut_coul * cut_coul; + + // insure use of KSpace long-range solver, set g_ewald + + if (force->kspace == NULL) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLJClass2CoulLongSoft::init_one(int i, int j) +{ + // always mix epsilon,sigma via sixthpower rules + // mix distance via user-defined rule + + if (setflag[i][j] == 0) { + epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) * + pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) / + (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0)); + sigma[i][j] = + pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0); + if (lambda[i][i] != lambda[j][j]) + error->all(FLERR,"Pair lj/class2/coul/long/soft different lambda values in mix"); + lambda[i][j] = lambda[i][i]; + cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]); + } + + double cut = MAX(cut_lj[i][j],cut_coul); + cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; + + lj1[i][j] = pow(lambda[i][j], nlambda); + lj2[i][j] = pow(sigma[i][j], 6.0); + lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]); + lj4[i][j] = alphac * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]); + + if (offset_flag && (cut_lj[i][j] > 0.0)) { + double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0); + offset[i][j] = epsilon[i][j] * (2.0*pow(denlj,-1.5) - 3.0*pow(denlj,-1.0)); + } else offset[i][j] = 0.0; + + epsilon[j][i] = epsilon[i][j]; + sigma[j][i] = sigma[i][j]; + lambda[j][i] = lambda[i][j]; + cut_ljsq[j][i] = cut_ljsq[i][j]; + lj1[j][i] = lj1[i][j]; + lj2[j][i] = lj2[i][j]; + lj3[j][i] = lj3[i][j]; + lj4[j][i] = lj4[i][j]; + offset[j][i] = offset[i][j]; + + // compute I,J contribution to long-range tail correction + // count total # of atoms of type I and J via Allreduce + + if (tail_flag) { + int *type = atom->type; + int nlocal = atom->nlocal; + + double count[2],all[2]; + count[0] = count[1] = 0.0; + for (int k = 0; k < nlocal; k++) { + if (type[k] == i) count[0] += 1.0; + if (type[k] == j) count[1] += 1.0; + } + MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); + + double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j]; + double sig6 = sig3*sig3; + double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j]; + double rc6 = rc3*rc3; + etail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] * + sig6 * (sig3 - 3.0*rc3) / (3.0*rc6); + ptail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] * + sig6 * (sig3 - 2.0*rc3) / rc6; + } + + return cut; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&lambda[i][j],sizeof(double),1,fp); + fwrite(&cut_lj[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&lambda[i][j],sizeof(double),1,fp); + fread(&cut_lj[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::write_restart_settings(FILE *fp) +{ + fwrite(&nlambda,sizeof(double),1,fp); + fwrite(&alphalj,sizeof(double),1,fp); + fwrite(&alphac,sizeof(double),1,fp); + + fwrite(&cut_lj_global,sizeof(double),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&nlambda,sizeof(double),1,fp); + fread(&alphalj,sizeof(double),1,fp); + fread(&alphac,sizeof(double),1,fp); + + fread(&cut_lj_global,sizeof(double),1,fp); + fread(&cut_coul,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); + MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world); + MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world); + + MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairLJClass2CoulLongSoft::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j], + lambda[i][j],cut_lj[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairLJClass2CoulLongSoft::single(int i, int j, int itype, int jtype, + double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double denc,r,denlj,r4sig6,grij,expm2,t,erfc,prefactor; + double fraction,forcecoul,forcelj,phicoul,philj; + + if (rsq < cut_coulsq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + denc = sqrt(lj4[itype][jtype] + rsq); + prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / + (denc*denc*denc); + forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else forcecoul = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + r4sig6 = rsq*rsq / lj2[itype][jtype]; + denlj = lj3[itype][jtype] + rsq*r4sig6; + forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * + (18.0*r4sig6/(denlj*denlj*sqrt(denlj)) - 18.0*r4sig6/(denlj*denlj)); + } else forcelj = 0.0; + fforce = forcecoul + factor_lj*forcelj; + + double eng = 0.0; + if (rsq < cut_coulsq) { + prefactor = force->qqrd2e * lj1[itype][jtype] * atom->q[i]*atom->q[j] / denc; + phicoul = prefactor*erfc; + if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor; + eng += phicoul; + } + if (rsq < cut_ljsq[itype][jtype]) { + philj = lj1[itype][jtype] * epsilon[itype][jtype] * + (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) - offset[itype][jtype]; + eng += factor_lj*philj; + } + + return eng; +} + +/* ---------------------------------------------------------------------- */ + +void *PairLJClass2CoulLongSoft::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; + dim = 2; + if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + if (strcmp(str,"sigma") == 0) return (void *) sigma; + if (strcmp(str,"lambda") == 0) return (void *) lambda; + return NULL; +} diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.h b/src/USER-FEP/pair_lj_class2_coul_long_soft.h new file mode 100644 index 0000000000..c334ef19df --- /dev/null +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.h @@ -0,0 +1,82 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/class2/coul/long/soft,PairLJClass2CoulLongSoft) + +#else + +#ifndef LMP_PAIR_LJ_CLASS2_COUL_LONG_SOFT_H +#define LMP_PAIR_LJ_CLASS2_COUL_LONG_SOFT_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLJClass2CoulLongSoft : public Pair { + public: + PairLJClass2CoulLongSoft(class LAMMPS *); + virtual ~PairLJClass2CoulLongSoft(); + virtual void compute(int, int); + virtual void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + + protected: + double cut_lj_global; + double **cut_lj,**cut_ljsq; + double cut_coul,cut_coulsq; + double **epsilon,**sigma, **lambda; + double nlambda, alphalj, alphac; + double **lj1,**lj2,**lj3,**lj4,**offset; + double g_ewald; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/class2/coul/long/soft requires atom attribute q + +The atom style defined does not have this attribute. + +E: Pair style requires a KSpace style + +No kspace style is defined. + +*/ diff --git a/src/USER-FEP/pair_lj_class2_soft.cpp b/src/USER-FEP/pair_lj_class2_soft.cpp new file mode 100644 index 0000000000..b7f21fc59c --- /dev/null +++ b/src/USER-FEP/pair_lj_class2_soft.cpp @@ -0,0 +1,438 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_lj_class2_soft.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairLJClass2Soft::PairLJClass2Soft(LAMMPS *lmp) : Pair(lmp) +{ + writedata = 1; + allocated = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairLJClass2Soft::~PairLJClass2Soft() +{ + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(lambda); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(offset); + allocated=0; + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJClass2Soft::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,forcelj,factor_lj; + double denlj, r4sig6; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0); + r4sig6 = rsq*rsq / lj2[itype][jtype]; + forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * + (18.0*r4sig6*pow(denlj, -2.5) - 18.0*r4sig6*pow(denlj, -2)); + fpair = factor_lj*forcelj; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + denlj = lj3[itype][jtype] + pow(rsq, 3) * pow(sigma[itype][jtype], -6.0); + evdwl = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) - + offset[itype][jtype]; + evdwl *= factor_lj; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLJClass2Soft::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(lambda,n+1,n+1,"pair:lambda"); + memory->create(lj1,n+1,n+1,"pair:lj1"); + memory->create(lj2,n+1,n+1,"pair:lj2"); + memory->create(lj3,n+1,n+1,"pair:lj3"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLJClass2Soft::settings(int narg, char **arg) +{ + if (narg != 3) error->all(FLERR,"Illegal pair_style command"); + + nlambda = force->numeric(FLERR,arg[0]); + alphalj = force->numeric(FLERR,arg[1]); + + cut_global = force->numeric(FLERR,arg[2]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJClass2Soft::coeff(int narg, char **arg) +{ + if (narg < 5 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double lambda_one = force->numeric(FLERR,arg[4]); + if (sigma_one <= 0.0) error->all(FLERR,"Incorrect args for pair coefficients"); + + double cut_one = cut_global; + if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + lambda[i][j] = lambda_one; + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLJClass2Soft::init_one(int i, int j) +{ + // always mix epsilon,sigma via sixthpower rules + // mix distance via user-defined rule + + if (setflag[i][j] == 0) { + epsilon[i][j] = 2.0 * sqrt(epsilon[i][i]*epsilon[j][j]) * + pow(sigma[i][i],3.0) * pow(sigma[j][j],3.0) / + (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0)); + sigma[i][j] = + pow((0.5 * (pow(sigma[i][i],6.0) + pow(sigma[j][j],6.0))),1.0/6.0); + if (lambda[i][i] != lambda[j][j]) + error->all(FLERR,"Pair lj/class2/coul/cut/soft different lambda values in mix"); + lambda[i][j] = lambda[i][i]; + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + } + + lj1[i][j] = pow(lambda[i][j], nlambda); + lj2[i][j] = pow(sigma[i][j], 6.0); + lj3[i][j] = alphalj * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]); + + if (offset_flag && (cut[i][j] > 0.0)) { + double denlj = lj3[i][j] + pow(cut[i][j] / sigma[i][j], 6.0); + offset[i][j] = lj1[i][j] * epsilon[i][j] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj); + } else offset[i][j] = 0.0; + + epsilon[j][i] = epsilon[i][j]; + sigma[j][i] = sigma[i][j]; + lambda[j][i] = lambda[i][j]; + lj1[j][i] = lj1[i][j]; + lj2[j][i] = lj2[i][j]; + lj3[j][i] = lj3[i][j]; + offset[j][i] = offset[i][j]; + + // compute I,J contribution to long-range tail correction + // count total # of atoms of type I and J via Allreduce + + if (tail_flag) { + int *type = atom->type; + int nlocal = atom->nlocal; + + double count[2],all[2]; + count[0] = count[1] = 0.0; + for (int k = 0; k < nlocal; k++) { + if (type[k] == i) count[0] += 1.0; + if (type[k] == j) count[1] += 1.0; + } + MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); + + double sig3 = sigma[i][j]*sigma[i][j]*sigma[i][j]; + double sig6 = sig3*sig3; + double rc3 = cut[i][j]*cut[i][j]*cut[i][j]; + double rc6 = rc3*rc3; + // check the following expressions for etail_lj & ptail_ij they are not correct ! + etail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] * + sig6 * (sig3 - 3.0*rc3) / (3.0*rc6); + ptail_ij = 2.0*MY_PI*all[0]*all[1]*lj1[i][j] *epsilon[i][j] * + sig6 * (sig3 - 2.0*rc3) / rc6; + } + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJClass2Soft::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&lambda[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJClass2Soft::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&lambda[i][j],sizeof(double),1,fp); + fread(&cut[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJClass2Soft::write_restart_settings(FILE *fp) +{ + fwrite(&nlambda,sizeof(double),1,fp); + fwrite(&alphalj,sizeof(double),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJClass2Soft::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&nlambda,sizeof(double),1,fp); + fread(&alphalj,sizeof(double),1,fp); + fread(&cut_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); + MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairLJClass2Soft::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],lambda[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairLJClass2Soft::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j], + lambda[i][j],cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairLJClass2Soft::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, + double &fforce) +{ + double forcelj,philj; + double r4sig6, denlj; + + if (rsq < cutsq[itype][jtype]) { + r4sig6 = rsq*rsq / lj2[itype][jtype]; + denlj = lj3[itype][jtype] + rsq*r4sig6; + forcelj = lj1[itype][jtype] * epsilon[itype][jtype] * + (18.0*r4sig6/(denlj*denlj*sqrt(denlj)) - 18.0*r4sig6/(denlj*denlj)); + } else forcelj = 0.0; + fforce = factor_lj*forcelj; + + if (rsq < cutsq[itype][jtype]) { + denlj = lj3[itype][jtype] + rsq*rsq*rsq / lj2[itype][jtype]; + philj = lj1[itype][jtype] * epsilon[itype][jtype] * (2.0/(denlj*sqrt(denlj)) - 3.0/denlj) - + offset[itype][jtype]; + } else philj = 0.0; + + return factor_lj*philj; +} + +/* ---------------------------------------------------------------------- */ + +void *PairLJClass2Soft::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + if (strcmp(str,"sigma") == 0) return (void *) sigma; + if (strcmp(str,"lambda") == 0) return (void *) lambda; + return NULL; +} diff --git a/src/USER-FEP/pair_lj_class2_soft.h b/src/USER-FEP/pair_lj_class2_soft.h new file mode 100644 index 0000000000..ef031a1911 --- /dev/null +++ b/src/USER-FEP/pair_lj_class2_soft.h @@ -0,0 +1,69 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/class2/soft,PairLJClass2Soft) + +#else + +#ifndef LMP_PAIR_LJ_CLASS2_SOFT_H +#define LMP_PAIR_LJ_CLASS2_SOFT_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLJClass2Soft : public Pair { + public: + PairLJClass2Soft(class LAMMPS *); + virtual ~PairLJClass2Soft(); + virtual void compute(int, int); + virtual void settings(int, char **); + void coeff(int, char **); + virtual double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + virtual double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + + protected: + double cut_global; + double **cut; + double **epsilon, **sigma, **lambda; + double nlambda, alphalj; + double **lj1,**lj2,**lj3,**offset; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: +E: Illegal ... command +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients +Self-explanatory. Check the input script or data file. + +E: Pair lj/cut/soft different lambda values in mix +The value of lambda has to be the same for I J pairs. + +*/ diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp index a33445f6f8..1322565473 100644 --- a/src/USER-FEP/pair_lj_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_soft.cpp @@ -566,6 +566,9 @@ double PairLJCutSoft::init_one(int i, int j) epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], sigma[i][i],sigma[j][j]); sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + if (lambda[i][i] != lambda[j][j]) + error->all(FLERR,"Pair lj/cut/soft different lambda values in mix"); + lambda[i][j] = lambda[i][i]; cut[i][j] = mix_distance(cut[i][i],cut[j][j]); } diff --git a/src/USER-FEP/pair_morse_soft.cpp b/src/USER-FEP/pair_morse_soft.cpp index 965d570863..f4c5a4b910 100644 --- a/src/USER-FEP/pair_morse_soft.cpp +++ b/src/USER-FEP/pair_morse_soft.cpp @@ -116,7 +116,7 @@ void PairMorseSoft::compute(int eflag, int vflag) // Force computation: fpair = 3.0*a*B*dexp3*s1 + 2.0*a*D*(dexp2 - dexp); fpair /= r; - }else{ + } else { llf = MathSpecial::powint( l / shift_range, nlambda ); phi = V0 + B*dexp3; phi *= llf; @@ -124,7 +124,7 @@ void PairMorseSoft::compute(int eflag, int vflag) // Force computation: if (r == 0.0){ fpair = 0.0; - }else{ + } else { fpair = 3.0*a*B*dexp3 + 2.0*a*D*(dexp2 - dexp); fpair *= llf / r; } @@ -234,7 +234,8 @@ void PairMorseSoft::settings(int narg, char **arg) double PairMorseSoft::init_one(int i, int j) { - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + if (setflag[i][j] == 0) + error->all(FLERR,"All pair coeffs are not set"); morse1[i][j] = 2.0*d0[i][j]*alpha[i][j]; @@ -259,8 +260,7 @@ double PairMorseSoft::init_one(int i, int j) if (l >= shift_range){ s1 = (l - 1.0) / (shift_range - 1.0); offset[i][j] = V0 + B*dexp3 * s1; - - }else{ + } else { llf = MathSpecial::powint( l / shift_range, nlambda ); offset[i][j] = V0 + B*dexp3; offset[i][j] *= llf; @@ -392,7 +392,7 @@ double PairMorseSoft::single(int /*i*/, int /*j*/, int itype, int jtype, double // Force computation: fforce = 3.0*a*B*dexp3*s1 + 2.0*a*D*(dexp2 - dexp); fforce /= r; - }else{ + } else { llf = MathSpecial::powint( l / shift_range, nlambda ); phi = V0 + B*dexp3; phi *= llf; @@ -400,7 +400,7 @@ double PairMorseSoft::single(int /*i*/, int /*j*/, int itype, int jtype, double // Force computation: if (r == 0.0){ fforce = 0.0; - }else{ + } else { fforce = 3.0*a*B*dexp3 + 2.0*a*D*(dexp2 - dexp); fforce *= llf / r; } diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.cpp b/src/USER-INTEL/fix_nvt_sllod_intel.cpp index ad7e1384f0..f5a5dabfb1 100644 --- a/src/USER-INTEL/fix_nvt_sllod_intel.cpp +++ b/src/USER-INTEL/fix_nvt_sllod_intel.cpp @@ -76,7 +76,7 @@ void FixNVTSllodIntel::init() int i; for (i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"deform") == 0) { + if (strncmp(modify->fix[i]->style,"deform",6) == 0) { if (((FixDeform *) modify->fix[i])->remapflag != Domain::V_REMAP) error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform " "remap option"); diff --git a/src/USER-INTEL/intel_intrinsics_airebo.h b/src/USER-INTEL/intel_intrinsics_airebo.h index b20f9c8ad1..2b55b41ad1 100644 --- a/src/USER-INTEL/intel_intrinsics_airebo.h +++ b/src/USER-INTEL/intel_intrinsics_airebo.h @@ -1027,7 +1027,7 @@ VEC_INLINE inline __m256 _mm256_compress_ps(__m256 mask, __m256 a) { _mm256_store_ps(a_buf, a); int k = 0; for (int i = 0; i < 8; i++) { - if (mask[i]) { + if (mask_buf[i]) { dst_buf[k++] = a_buf[i]; } } @@ -1052,7 +1052,7 @@ VEC_INLINE inline __m256 _mm256_expand_ps(__m256 mask, __m256 a) { _mm256_store_ps(a_buf, a); int k = 0; for (int i = 0; i < 8; i++) { - if (mask[i]) { + if (mask_buf[i]) { dst_buf[i] = a_buf[k++]; } } diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp index 5dd0da1939..2b28eea3a2 100644 --- a/src/USER-INTEL/verlet_lrt_intel.cpp +++ b/src/USER-INTEL/verlet_lrt_intel.cpp @@ -66,7 +66,7 @@ void VerletLRTIntel::init() { Verlet::init(); - _intel_kspace = (PPPMIntel*)(force->kspace_match("pppm/intel", 0)); + _intel_kspace = (PPPMIntel*)(force->kspace_match("^pppm/intel", 0)); #ifndef LMP_INTEL_USELRT error->all(FLERR, diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp index fecd6f2b25..6f1dfc9982 100644 --- a/src/USER-LB/fix_lb_fluid.cpp +++ b/src/USER-LB/fix_lb_fluid.cpp @@ -231,7 +231,7 @@ a z wall velocity without implementing fixed BCs in z"); initializeLB = &FixLbFluid::initializeLB15; equilibriumdist = &FixLbFluid::equilibriumdist15; update_full = &FixLbFluid::update_full15; - }else{ + } else { initializeLB = &FixLbFluid::initializeLB19; equilibriumdist = &FixLbFluid::equilibriumdist19; update_full = &FixLbFluid::update_full19; @@ -379,7 +379,7 @@ a z wall velocity without implementing fixed BCs in z"); char str[128]; if(setdx == 1){ sprintf(str,"Using a lattice-Boltzmann grid of %i by %i by %i total grid points. To change, use the dx keyword",Nbx,Nby,Nbz); - }else{ + } else { sprintf(str,"Using a lattice-Boltzmann grid of %i by %i by %i total grid points.",Nbx,Nby,Nbz); } error->message(FLERR,str); @@ -544,7 +544,7 @@ FixLbFluid::~FixLbFluid() if(setGamma == 1){ delete [] Gamma; - }else{ + } else { delete [] NodeArea; } } @@ -841,7 +841,7 @@ void FixLbFluid::calc_fluidforce(void) if(mask[i] & groupbit){ if(trilinear_stencil==1) { trilinear_interpolation(i); - }else{ + } else { peskin_interpolation(i); } @@ -1017,37 +1017,37 @@ void FixLbFluid::peskin_interpolation(int i) for(ii=-1; ii<3; ii++){ rsq=(-dx1+ii)*(-dx1+ii); - if(rsq>=4) + if(rsq>=4) { weightx=0.0; - else{ + } else { r=sqrt(rsq); if(rsq>1){ weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.; - } else{ + } else { weightx=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.; } } for(jj=-1; jj<3; jj++){ rsq=(-dy1+jj)*(-dy1+jj); - if(rsq>=4) + if(rsq>=4) { weighty=0.0; - else{ + } else { r=sqrt(rsq); if(rsq>1){ weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.; - } else{ + } else { weighty=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.; } } for(kk=-1; kk<3; kk++){ rsq=(-dz1+kk)*(-dz1+kk); - if(rsq>=4) + if(rsq>=4) { weightz=0.0; - else{ + } else { r=sqrt(rsq); if(rsq>1){ weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.; - } else{ + } else { weightz=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.; } } @@ -1090,8 +1090,7 @@ require more frequent neighborlist rebuilds"); massone = massone/dm_lb; gammavalue = 2.0*(mnode*massone)*dtoverdtcollision/(mnode+massone); - } - else{ + } else { gammavalue = Gamma[type[i]]; } @@ -1219,7 +1218,7 @@ require more frequent neighborlist rebuilds"); massone = massone/dm_lb; gammavalue = 2.0*(mnode*massone)*dtoverdtcollision/(mnode+massone); - }else{ + } else { gammavalue = Gamma[type[i]]; } @@ -1350,7 +1349,7 @@ void FixLbFluid::rescale(void) for(int i=0; i<= atom->ntypes; i++){ NodeArea[i] = NodeArea[i]/dx_lb/dx_lb; } - }else{ + } else { for(int i=0; i<= atom->ntypes; i++){ Gamma[i] = Gamma[i]*dt_lb/dm_lb; } @@ -1388,11 +1387,11 @@ satisfy the Courant condition.\n"); noisefactor = 1.0; if(a_0 <= 0.333333333333333){ K_0 = 5.17*(0.333333333333333 - a_0); - }else{ + } else { K_0 = 2.57*(a_0 - 0.333333333333333); } dtoverdtcollision = dt_lb*6.0*viscosity/densityinit_real/dx_lb/dx_lb; - }else if(typeLB==2){ + } else if(typeLB==2){ expminusdtovertau=exp(-1.0/tau); Dcoeff=(1.0-(1.0-expminusdtovertau)*tau); namp = 2.0*kB*T/3.; @@ -1821,7 +1820,7 @@ void FixLbFluid::initialize_feq(void) // If using the standary LB integrator, do not need to send feqn. if(typeLB == 1){ numrequests = 4; - }else{ + } else { numrequests = 8; } @@ -1888,7 +1887,7 @@ void FixLbFluid::initialize_feq(void) feqoldn[i][j][k][p] = feqn[i][j][k][p]; } } - }else{ + } else { step = 1; read_restartfile(); @@ -2020,7 +2019,7 @@ void FixLbFluid::equilibriumdist15(int xstart, int xend, int ystart, int yend, i (u_lb[i][j][k][0]*drhoz+u_lb[i][j][k][2]*drhox); Pyz = kappa_lb*drhoy*drhoz+(tau-0.5)*(1.0/3.0-dPdrho)* (u_lb[i][j][k][1]*drhoz+u_lb[i][j][k][2]*drhoy); - }else if(typeLB==2){ + } else if(typeLB==2){ Pxx = p0 + kappa_lb*(drhox*drhox - 0.5*grs)+tau*(1.0/3.0-dPdrho)* (3.0*u_lb[i][j][k][0]*drhox+u_lb[i][j][k][1]*drhoy+u_lb[i][j][k][2]*drhoz); Pyy = p0 + kappa_lb*(drhoy*drhoy - 0.5*grs)+tau*(1.0/3.0-dPdrho)* @@ -2198,7 +2197,7 @@ void FixLbFluid::equilibriumdist19(int xstart, int xend, int ystart, int yend, i (u_lb[i][j][k][0]*drhoz+u_lb[i][j][k][2]*drhox); Pyz = kappa_lb*drhoy*drhoz+(tau-0.5)*(1.0/3.0-dPdrho)* (u_lb[i][j][k][1]*drhoz+u_lb[i][j][k][2]*drhoy); - }else if(typeLB==2){ + } else if(typeLB==2){ Pxx = p0 + kappa_lb*(drhox*drhox - 0.5*grs)+tau*(1.0/3.0-dPdrho)* (3.0*u_lb[i][j][k][0]*drhox+u_lb[i][j][k][1]*drhoy+u_lb[i][j][k][2]*drhoz); Pyy = p0 + kappa_lb*(drhoy*drhoy - 0.5*grs)+tau*(1.0/3.0-dPdrho)* @@ -2489,7 +2488,7 @@ void FixLbFluid::update_periodic(int xstart, int xend, int ystart, int yend, int fnew[i][j][k][m] = f_lb[imod][jmod][kmod][m] + (feq[imod][jmod][kmod][m]-f_lb[imod][jmod][kmod][m])/tau; } - }else if(typeLB==2){ + } else if(typeLB==2){ for(m=0; mperiodicity[2]==0){ if(comm->myloc[2]==comm->procgrid[2]-1){ kstart=comm->myloc[2]*(subNbz-3); - }else{ + } else { kstart=comm->myloc[2]*(subNbz-2); } - }else{ + } else { kstart=comm->myloc[2]*(subNbz-2); } iend=istart+subNbx-2; @@ -2659,7 +2658,7 @@ void FixLbFluid::update_full15(void) //-------------------------------------------------------------------------- if(typeLB == 1){ numrequests = 4; - }else{ + } else { numrequests = 8; } @@ -2719,7 +2718,7 @@ void FixLbFluid::update_full15(void) if(typeLB==1){ update_periodic(1,subNbx-1,1,subNby-1,1,2); update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1); - }else if(typeLB==2){ + } else if(typeLB==2){ if(comm->myloc[2]==0){ for(i=1; imyloc[2]==comm->procgrid[2]-1){ @@ -2836,8 +2835,7 @@ void FixLbFluid::update_full15(void) } } } - } - else{ + } else { update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1); } } @@ -2866,8 +2864,7 @@ void FixLbFluid::update_full15(void) if(typeLB == 1){ fnew[i][j][k][5]=fnew[i][j][k-1][6]; tmp1=fnew[i][j][k-1][11]+fnew[i][j][k-1][12]+fnew[i][j][k-1][13]+fnew[i][j][k-1][14]; - } - else{ + } else { fnew[i][j][k][5]=fnew[i][j][k-1][6] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k+1][5]; tmp1=fnew[i][j][k-1][11]+fnew[i][j][k-1][12]+fnew[i][j][k-1][13]+fnew[i][j][k-1][14] + (0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j-1][k+1][7] + feqn[i+1][j-1][k+1][8] + @@ -2908,8 +2905,7 @@ void FixLbFluid::update_full15(void) if(typeLB == 1){ fnew[i][j][k][6]=fnew[i][j][k+1][5]; tmp1=fnew[i][j][k+1][7]+fnew[i][j][k+1][8]+fnew[i][j][k+1][9]+fnew[i][j][k+1][10]; - } - else{ + } else { fnew[i][j][k][6]=fnew[i][j][k+1][5] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k-1][6]; tmp1=fnew[i][j][k+1][7]+fnew[i][j][k+1][8]+fnew[i][j][k+1][9]+fnew[i][j][k+1][10] + (0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j-1][k-1][11] + feqn[i+1][j-1][k-1][12] + @@ -2941,7 +2937,7 @@ void FixLbFluid::update_full15(void) //-------------------------------------------------------------------------- // Periodic z boundary conditions. //-------------------------------------------------------------------------- - }else { + } else { for(i=0; imyloc[2]==0){ for(i=1; imyloc[2]==comm->procgrid[2]-1){ @@ -3193,8 +3189,7 @@ void FixLbFluid::update_full19(void) } } } - } - else{ + } else { update_periodic(1,subNbx-1,1,subNby-1,subNbz-2,subNbz-1); } } @@ -3224,8 +3219,7 @@ void FixLbFluid::update_full19(void) if(typeLB == 1){ fnew[i][j][k][5]=fnew[i][j][k-1][6]; tmp1=fnew[i][j][k-1][12]+fnew[i][j][k-1][14]+fnew[i][j][k-1][16]+fnew[i][j][k-1][18]; - } - else{ + } else { fnew[i][j][k][5]=fnew[i][j][k-1][6] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k+1][5]; tmp1=fnew[i][j][k-1][12]+fnew[i][j][k-1][14]+fnew[i][j][k-1][16]+fnew[i][j][k-1][18] + (0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j][k+1][11] + feqn[i+1][j][k+1][13] + @@ -3261,8 +3255,7 @@ void FixLbFluid::update_full19(void) if(typeLB == 1){ fnew[i][j][k][6]=fnew[i][j][k+1][5]; tmp1=fnew[i][j][k+1][11]+fnew[i][j][k+1][13]+fnew[i][j][k+1][15]+fnew[i][j][k+1][17]; - } - else{ + } else { fnew[i][j][k][6]=fnew[i][j][k+1][5] + (0.5-Dcoeff*(tau+0.5))*feqn[i][j][k-1][6]; tmp1=fnew[i][j][k+1][11]+fnew[i][j][k+1][13]+fnew[i][j][k+1][15]+fnew[i][j][k+1][17] + (0.5-Dcoeff*(tau+0.5))*(feqn[i-1][j][k-1][12] + feqn[i+1][j][k-1][14] + @@ -3290,7 +3283,7 @@ void FixLbFluid::update_full19(void) //-------------------------------------------------------------------------- // Periodic z boundary conditions. //-------------------------------------------------------------------------- - }else { + } else { for(i=0; iftm2v/Gamma_MD[type[i]])*expminusdttimesgamma + f[i][0]*force->ftm2v/Gamma_MD[type[i]] + up[i][0]; v[i][1] = (v[i][1]-up[i][1]-f[i][1]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma + @@ -195,7 +195,7 @@ void FixLbPC::initial_integrate(int /*vflag*/) { v[i][0] += f[i][0]*dtfm; v[i][1] += f[i][1]*dtfm; v[i][2] += f[i][2]*dtfm; - }else{ + } else { v[i][0] = (v[i][0]-up[i][0]-f[i][0]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma + f[i][0]*force->ftm2v/Gamma_MD[type[i]] + up[i][0]; v[i][1] = (v[i][1]-up[i][1]-f[i][1]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma + @@ -234,7 +234,7 @@ void FixLbPC::final_integrate() v[i][0] += 0.5*(f[i][0] - force_old[i][0])*dtfm; v[i][1] += 0.5*(f[i][1] - force_old[i][1])*dtfm; v[i][2] += 0.5*(f[i][2] - force_old[i][2])*dtfm; - }else{ + } else { v[i][0] += DMDcoeff*((f[i][0] - force_old[i][0])*force->ftm2v/Gamma_MD[type[i]] + up[i][0] - up_old[i][0])/dtv; v[i][1] += DMDcoeff*((f[i][1] - force_old[i][1])*force->ftm2v/Gamma_MD[type[i]] + up[i][1] - up_old[i][1])/dtv; v[i][2] += DMDcoeff*((f[i][2] - force_old[i][2])*force->ftm2v/Gamma_MD[type[i]] + up[i][2] - up_old[i][2])/dtv; @@ -255,7 +255,7 @@ void FixLbPC::final_integrate() v[i][0] += 0.5*(f[i][0] - force_old[i][0])*dtfm; v[i][1] += 0.5*(f[i][1] - force_old[i][1])*dtfm; v[i][2] += 0.5*(f[i][2] - force_old[i][2])*dtfm; - }else{ + } else { v[i][0] += DMDcoeff*((f[i][0] - force_old[i][0])*force->ftm2v/Gamma_MD[type[i]] + up[i][0] - up_old[i][0])/dtv; v[i][1] += DMDcoeff*((f[i][1] - force_old[i][1])*force->ftm2v/Gamma_MD[type[i]] + up[i][1] - up_old[i][1])/dtv; v[i][2] += DMDcoeff*((f[i][2] - force_old[i][2])*force->ftm2v/Gamma_MD[type[i]] + up[i][2] - up_old[i][2])/dtv; @@ -387,37 +387,37 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf) for(ii=-1; ii<3; ii++){ rsq=(-dx1+ii)*(-dx1+ii); - if(rsq>=4) + if(rsq>=4) { weightx=0.0; - else{ + } else { r=sqrt(rsq); if(rsq>1){ weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.; - } else{ + } else { weightx=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.; } } for(jj=-1; jj<3; jj++){ rsq=(-dy1+jj)*(-dy1+jj); - if(rsq>=4) + if(rsq>=4) { weighty=0.0; - else{ + } else { r=sqrt(rsq); if(rsq>1){ weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.; - } else{ + } else { weighty=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.; } } for(kk=-1; kk<3; kk++){ rsq=(-dz1+kk)*(-dz1+kk); - if(rsq>=4) + if(rsq>=4) { weightz=0.0; - else{ + } else { r=sqrt(rsq); if(rsq>1){ weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.; - } else{ + } else { weightz=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.; } } @@ -438,7 +438,7 @@ int FixLbPC::unpack_exchange(int nlocal, double *buf) } } } - }else{ + } else { FfP[0] = (1.-dx1)*(1.-dy1)*(1.-dz1); FfP[1] = (1.-dx1)*(1.-dy1)*dz1; FfP[2] = (1.-dx1)*dy1*(1.-dz1); diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp index 2601539727..83dc751631 100644 --- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp +++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp @@ -178,7 +178,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) : delete [] igroups; - }else error->all(FLERR,"Illegal fix lb/rigid/pc/sphere command"); + } else error->all(FLERR,"Illegal fix lb/rigid/pc/sphere command"); // error check on nbody @@ -328,7 +328,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) : MPI_Allreduce(ncount,nrigid,nbody,MPI_INT,MPI_SUM,world); //count the number of atoms in the shell. - if(inner_nodes == 1){ + if (inner_nodes == 1) { int *mask = atom->mask; for(ibody=0; ibodybitmask[igroupinner])) error->one(FLERR,"the inner nodes specified in lb/rigid/pc/sphere should not be included in the lb/fluid fix"); } - }else{ + } else { for(int j=0; jone(FLERR,"use the innerNodes keyword in the lb/rigid/pc/sphere fix for atoms which do not interact with the lb/fluid"); @@ -536,7 +536,7 @@ void FixLbRigidPCSphere::init() if(!(mask[i] & group->bitmask[igroupinner])){ sum[ibody][4] += massone; } - }else{ + } else { sum[ibody][4] += massone; } } @@ -581,7 +581,7 @@ void FixLbRigidPCSphere::init() sum[ibody][0] += dx*dx + dy*dy + dz*dz; sum[ibody][1] += Gamma[type[i]]; } - }else{ + } else { ibody = body[i]; xbox = (image[i] & IMGMASK) - IMGMAX; @@ -619,7 +619,7 @@ void FixLbRigidPCSphere::init() if(Gamma_MD[ibody]*dt_lb/dm_lb - Gamma[type[i]] > eps) error->one(FLERR,"All atoms in a rigid body must have the same gamma value"); } - }else{ + } else { ibody = body[i]; if(Gamma_MD[ibody]*dt_lb/dm_lb - Gamma[type[i]] > eps) @@ -798,7 +798,7 @@ void FixLbRigidPCSphere::initial_integrate(int vflag) sum[ibody][1] += up[i][1]*massone; sum[ibody][2] += up[i][2]*massone; } - }else{ + } else { sum[ibody][0] += up[i][0]*massone; sum[ibody][1] += up[i][1]*massone; sum[ibody][2] += up[i][2]*massone; @@ -841,7 +841,7 @@ void FixLbRigidPCSphere::initial_integrate(int vflag) sum[ibody][4] += -Gamma_MD[ibody]*(v[i][1]-up[i][1]); sum[ibody][5] += -Gamma_MD[ibody]*(v[i][2]-up[i][2]); } - }else{ + } else { sum[ibody][0] += Gamma_MD[ibody]*(dy * ((up[i][2]-vcm[ibody][2])) - dz * ((up[i][1]-vcm[ibody][1]))); sum[ibody][1] += Gamma_MD[ibody]*(dz * ((up[i][0]-vcm[ibody][0])) - @@ -1054,7 +1054,7 @@ void FixLbRigidPCSphere::final_integrate() sum[ibody][5] += Gamma_MD[ibody]*(dx * ((up[i][1]-vcm[ibody][1])) - dy * ((up[i][0]-vcm[ibody][0]))); } - }else{ + } else { sum[ibody][0] += up[i][0]*massone; sum[ibody][1] += up[i][1]*massone; sum[ibody][2] += up[i][2]*massone; @@ -1336,8 +1336,9 @@ void FixLbRigidPCSphere::pre_neighbor() original = imagebody[ibody]; domain->remap(xcm[ibody],imagebody[ibody]); - if (original == imagebody[ibody]) remapflag[ibody][3] = 0; - else { + if (original == imagebody[ibody]) { + remapflag[ibody][3] = 0; + } else { oldimage = original & IMGMASK; newimage = imagebody[ibody] & IMGMASK; remapflag[ibody][0] = newimage - oldimage; @@ -1608,37 +1609,37 @@ double FixLbRigidPCSphere::compute_array(int i, int j) for(ii=-1; ii<3; ii++){ rsq=(-dx1+ii)*(-dx1+ii); - if(rsq>=4) + if(rsq>=4) { weightx=0.0; - else{ + } else { r=sqrt(rsq); if(rsq>1){ weightx=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.; - } else{ + } else { weightx=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.; } } for(jj=-1; jj<3; jj++){ rsq=(-dy1+jj)*(-dy1+jj); - if(rsq>=4) + if(rsq>=4) { weighty=0.0; - else{ + } else { r=sqrt(rsq); if(rsq>1){ weighty=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.; - } else{ + } else { weighty=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.; } } for(kk=-1; kk<3; kk++){ rsq=(-dz1+kk)*(-dz1+kk); - if(rsq>=4) + if(rsq>=4) { weightz=0.0; - else{ + } else { r=sqrt(rsq); if(rsq>1){ weightz=(5.0-2.0*r-sqrt(-7.0+12.0*r-4.0*rsq))/8.; - } else{ + } else { weightz=(3.0-2.0*r+sqrt(1.0+4.0*r-4.0*rsq))/8.; } } @@ -1659,7 +1660,7 @@ double FixLbRigidPCSphere::compute_array(int i, int j) } } } - }else{ + } else { FfP[0] = (1.-dx1)*(1.-dy1)*(1.-dz1); FfP[1] = (1.-dx1)*(1.-dy1)*dz1; FfP[2] = (1.-dx1)*dy1*(1.-dz1); diff --git a/src/USER-MANIFOLD/fix_manifoldforce.cpp b/src/USER-MANIFOLD/fix_manifoldforce.cpp index 4e717ce556..00293bfec7 100644 --- a/src/USER-MANIFOLD/fix_manifoldforce.cpp +++ b/src/USER-MANIFOLD/fix_manifoldforce.cpp @@ -53,14 +53,14 @@ FixManifoldForce::FixManifoldForce(LAMMPS *lmp, int narg, char **arg) : // Command is given as // fix manifoldforce manifold_name manifold_args - if( narg < 5 ){ + if (narg < 5) { error->all(FLERR,"Illegal fix manifoldforce! No manifold given"); } const char *m_name = arg[3]; ptr_m = create_manifold(m_name,lmp,narg,arg); // Construct manifold from factory: - if( !ptr_m ){ + if (!ptr_m) { char msg[2048]; snprintf(msg,2048,"Manifold pointer for manifold '%s' was NULL for some reason", arg[3]); error->all(FLERR,msg); @@ -70,7 +70,7 @@ FixManifoldForce::FixManifoldForce(LAMMPS *lmp, int narg, char **arg) : // After constructing the manifold, you can safely make // room for the parameters nvars = ptr_m->nparams(); - if( narg < nvars+4 ){ + if (narg < nvars+4) { char msg[2048]; sprintf(msg,"Manifold %s needs at least %d argument(s)!", m_name, nvars); @@ -78,7 +78,7 @@ FixManifoldForce::FixManifoldForce(LAMMPS *lmp, int narg, char **arg) : } ptr_m->params = new double[nvars]; - if( ptr_m->params == NULL ){ + if (ptr_m->params == NULL) { error->all(FLERR,"Parameter pointer was NULL!"); } @@ -89,7 +89,7 @@ FixManifoldForce::FixManifoldForce(LAMMPS *lmp, int narg, char **arg) : double *params = ptr_m->params; for( int i = 0; i < nvars; ++i ){ - if( was_var( arg[i+4] ) ) + if (was_var( arg[i+4] )) error->all(FLERR,"Equal-style variables not allowed with fix manifoldforce"); // Use force->numeric to trigger an error if arg is not a number. diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp index 3c6c70f6df..794a324f03 100644 --- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp +++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp @@ -84,8 +84,8 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg, int error_on_unknown_keyword ) : Fix(lmp,narg,arg) { - if( lmp->citeme) lmp->citeme->add(cite_fix_nve_manifold_rattle); - if( narg < 6 ) error->all(FLERR, "Illegal fix nve/manifold/rattle command"); + if (lmp->citeme) lmp->citeme->add(cite_fix_nve_manifold_rattle); + if (narg < 6 ) error->all(FLERR, "Illegal fix nve/manifold/rattle command"); // Set all bits/settings: time_integrate = 1; @@ -101,7 +101,7 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg, max_iter = force->numeric( FLERR, arg[4] ); ptr_m = create_manifold(arg[5], lmp, narg, arg); - if( !ptr_m ){ + if (!ptr_m) { error->all(FLERR,"Error creating manifold pointer"); } @@ -111,12 +111,12 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg, tstyle = new int[nvars]; is_var = new int[nvars]; - if( !tstrs || !tvars || !tstyle || !is_var ){ + if (!tstrs || !tvars || !tstyle || !is_var) { error->all(FLERR, "Error creating manifold arg arrays"); } // Check if you have enough args: - if( 6 + nvars > narg ){ + if (6 + nvars > narg) { char msg[2048]; sprintf(msg, "Not enough args for manifold %s, %d expected but got %d\n", ptr_m->id(), nvars, narg - 6); @@ -125,22 +125,22 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg, // Loop over manifold args: for( int i = 0; i < nvars; ++i ){ int len = 0, offset = 0; - if( was_var( arg[i+6] ) ){ + if (was_var( arg[i+6] )) { len = strlen(arg[i+6]) - 1; // -1 because -2 for v_, +1 for \0. is_var[i] = 1; offset = 2; - }else{ + } else { force->numeric(FLERR,arg[i+6]); // Check if legal number. len = strlen( arg[i+6] ) + 1; // +1 for \0. is_var[i] = 0; } tstrs[i] = new char[len]; - if( tstrs[i] == NULL ) error->all(FLERR,"Error allocating space for args."); + if (tstrs[i] == NULL ) error->all(FLERR,"Error allocating space for args."); strcpy( tstrs[i], arg[i+6] + offset ); } ptr_m->params = new double[nvars]; - if( !ptr_m->params ) error->all(FLERR,"Failed to allocate params!"); + if (!ptr_m->params ) error->all(FLERR,"Failed to allocate params!"); for( int i = 0; i < nvars; ++i ){ // If param i was variable type, it will be set later... ptr_m->params[i] = is_var[i] ? 0.0 : force->numeric( FLERR, arg[i+6] ); @@ -151,19 +151,19 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg, // Loop over rest of args: int argi = 6 + nvars; while( argi < narg ){ - if( strcmp(arg[argi], "every") == 0 ){ + if (strcmp(arg[argi], "every") == 0) { nevery = force->inumeric(FLERR,arg[argi+1]); next_output = update->ntimestep + nevery; - if( comm->me == 0 ){ + if (comm->me == 0) { fprintf(screen,"Outputing every %d steps, next is %d\n", nevery, next_output); } argi += 2; - }else if( error_on_unknown_keyword ){ + } else if (error_on_unknown_keyword) { char msg[2048]; sprintf(msg,"Error parsing arg \"%s\".\n", arg[argi]); error->all(FLERR, msg); - }else{ + } else { argi += 1; } } @@ -175,16 +175,16 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg, ---------------------------------------------------------------------------*/ FixNVEManifoldRattle::~FixNVEManifoldRattle() { - if( tstrs ){ + if (tstrs) { for( int i = 0; i < nvars; ++i ){ delete [] tstrs[i]; } delete [] tstrs; } - if( tvars ) delete [] tvars; - if( tstyle ) delete [] tstyle; - if( is_var ) delete [] is_var; + if (tvars ) delete [] tvars; + if (tstyle) delete [] tstyle; + if (is_var) delete [] is_var; } @@ -204,7 +204,7 @@ void FixNVEManifoldRattle::reset_dt() void FixNVEManifoldRattle::print_stats( const char *header ) { double n = stats.natoms; - if( n > 0 ){ + if (n > 0) { stats.x_iters_per_atom += stats.x_iters / n; stats.v_iters_per_atom += stats.v_iters / n; } @@ -223,7 +223,7 @@ void FixNVEManifoldRattle::print_stats( const char *header ) stats.v_iters_per_atom = stats.v_iters = 0; - if( me == 0 ){ + if (me == 0) { double inv_tdiff = 1.0/( static_cast(ntimestep) - stats.last_out ); stats.last_out = ntimestep; @@ -245,9 +245,9 @@ void FixNVEManifoldRattle::print_stats( const char *header ) ---------------------------------------------------------------------------*/ int FixNVEManifoldRattle::was_var( const char *str ) { - if( strlen(str) > 2 ){ + if (strlen(str) > 2) { return (str[0] == 'v') && (str[1] == '_'); - }else{ + } else { return 0; } } @@ -261,7 +261,7 @@ int FixNVEManifoldRattle::setmask() int mask = 0; mask |= INITIAL_INTEGRATE; mask |= FINAL_INTEGRATE; - if( nevery > 0 ) mask |= END_OF_STEP; + if (nevery > 0) mask |= END_OF_STEP; return mask; } @@ -284,18 +284,18 @@ void FixNVEManifoldRattle::update_var_params() double *ptr_params = ptr_m->params; for( int i = 0; i < nvars; ++i ){ - if( is_var[i] ){ + if (is_var[i]) { tvars[i] = input->variable->find(tstrs[i]); - if( tvars[i] < 0 ){ + if (tvars[i] < 0) { error->all(FLERR, "Variable name for fix nve/manifold/rattle does not exist"); } - if( input->variable->equalstyle(tvars[i]) ){ + if (input->variable->equalstyle(tvars[i])) { tstyle[i] = EQUAL; double new_val = input->variable->compute_equal(tvars[i]); ptr_params[i] = new_val; - }else{ + } else { error->all(FLERR, "Variable for fix nve/manifold/rattle is invalid style"); } @@ -322,7 +322,7 @@ int FixNVEManifoldRattle::dof(int /*igroup*/) // Make sure that, if there is just no or one atom, no dofs are subtracted, // since for the first atom already 3 dofs are subtracted because of the // centre of mass corrections: - if( dofs <= 1 ) dofs = 0; + if (dofs <= 1) dofs = 0; stats.dofs_removed = dofs; return dofs; @@ -369,7 +369,7 @@ void FixNVEManifoldRattle::final_integrate() void FixNVEManifoldRattle::end_of_step() { if (nevery && (update->ntimestep == next_output)){ - if( comm->me == 0 ){ + if (comm->me == 0) { print_stats( "nve/manifold/rattle" ); next_output += nevery; } @@ -415,7 +415,7 @@ void FixNVEManifoldRattle::nve_x_rattle(int igroup, int groupbit) } } - if( nevery > 0 ){ + if (nevery > 0) { // Count ALL atoms this fix works on: MPI_Allreduce(&natoms,&stats.natoms,1,MPI_INT,MPI_SUM,world); } @@ -549,7 +549,7 @@ void FixNVEManifoldRattle::rattle_manifold_x(double *x, double *v, res = infnorm<4>(R); ++iters; - if( (res < tolerance) || (iters >= max_iter) ) break; + if ((res < tolerance) || (iters >= max_iter)) break; // Update nn and g. gg = ptr_m->g(x); @@ -557,7 +557,7 @@ void FixNVEManifoldRattle::rattle_manifold_x(double *x, double *v, // gg = ptr_m->g(x); } - if( iters >= max_iter && res > tolerance ){ + if (iters >= max_iter && res > tolerance) { char msg[2048]; sprintf(msg,"Failed to constrain atom %d (x = (%f, %f, %f)! res = %e, iters = %d\n", tagi, x[0], x[1], x[2], res, iters); @@ -650,7 +650,7 @@ void FixNVEManifoldRattle::rattle_manifold_v(double *v, double *f, ++iters; }while( (res > tolerance) && (iters < max_iter) ); - if( iters >= max_iter && res >= tolerance ){ + if (iters >= max_iter && res >= tolerance) { char msg[2048]; sprintf(msg,"Failed to constrain atom %d (x = (%f, %f, %f)! res = %e, iters = %d\n", tagi, x[0], x[1], x[2], res, iters); diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp index 2a204d2048..a4eed66336 100644 --- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp +++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp @@ -86,7 +86,7 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg, { if (lmp->citeme) lmp->citeme->add(cite_fix_nvt_manifold_rattle); - if( narg < 6 ) error->all(FLERR,"Illegal fix nvt/manifold/rattle command"); + if (narg < 6 ) error->all(FLERR,"Illegal fix nvt/manifold/rattle command"); // Set all bits/settings: dof_flag = 1; @@ -104,8 +104,8 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg, int argi = 6 + ptr_m->nparams(); while( argi < narg ) { - if( strcmp( arg[argi], "temp") == 0 ){ - if( argi+3 >= narg ) + if (strcmp( arg[argi], "temp") == 0) { + if (argi+3 >= narg) error->all(FLERR,"Keyword 'temp' needs 3 arguments"); t_start = force->numeric(FLERR, arg[argi+1]); @@ -115,26 +115,26 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg, got_temp = 1; argi += 4; - }else if( strcmp( arg[argi], "tchain" ) == 0 ){ - if( argi+1 >= narg ) + } else if (strcmp( arg[argi], "tchain" ) == 0) { + if (argi+1 >= narg) error->all(FLERR,"Keyword 'tchain' needs 1 argument"); mtchain = force->inumeric(FLERR, arg[argi+1]); argi += 2; - }else if( error_on_unknown_keyword ){ + } else if (error_on_unknown_keyword) { char msg[2048]; sprintf(msg,"Error parsing arg \"%s\".\n", arg[argi]); error->all(FLERR, msg); - }else{ + } else { argi += 1; } } reset_dt(); - if( !got_temp ) error->all(FLERR,"Fix nvt/manifold/rattle needs 'temp'!"); + if (!got_temp ) error->all(FLERR,"Fix nvt/manifold/rattle needs 'temp'!"); - if( t_period < 0.0 ){ + if (t_period < 0.0) { error->all(FLERR,"Fix nvt/manifold/rattle damping parameter must be > 0.0"); } @@ -153,12 +153,12 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg, modify->add_compute(3,newarg); delete [] newarg; int icompute = modify->find_compute(id_temp); - if( icompute < 0 ){ + if (icompute < 0) { error->all(FLERR,"Temperature ID for fix nvt/manifold/rattle " "does not exist"); } temperature = modify->compute[icompute]; - if( temperature->tempbias ) which = BIAS; + if (temperature->tempbias) which = BIAS; else which = NOBIAS; // Set t_freq from t_period @@ -184,13 +184,13 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg, FixNVTManifoldRattle::~FixNVTManifoldRattle() { // Deallocate heap-allocated objects. - if( eta ) delete[] eta; - if( eta_dot ) delete[] eta_dot; - if( eta_dotdot ) delete[] eta_dotdot; - if( eta_mass ) delete[] eta_mass; + if (eta) delete[] eta; + if (eta_dot) delete[] eta_dot; + if (eta_dotdot) delete[] eta_dotdot; + if (eta_mass) delete[] eta_mass; modify->delete_compute(id_temp); - if( id_temp ) delete[] id_temp; + if (id_temp) delete[] id_temp; } @@ -201,7 +201,7 @@ int FixNVTManifoldRattle::setmask() int mask = 0; mask |= INITIAL_INTEGRATE; mask |= FINAL_INTEGRATE; - if( nevery > 0 ) mask |= END_OF_STEP; + if (nevery > 0) mask |= END_OF_STEP; return mask; } @@ -217,12 +217,12 @@ void FixNVTManifoldRattle::init() update_var_params(); int icompute = modify->find_compute(id_temp); - if( icompute < 0 ){ + if (icompute < 0) { error->all(FLERR,"Temperature ID for fix nvt/manifold/rattle " "does not exist"); } temperature = modify->compute[icompute]; - if( temperature->tempbias ) which = BIAS; + if (temperature->tempbias) which = BIAS; else which = NOBIAS; } @@ -279,9 +279,9 @@ void FixNVTManifoldRattle::nhc_temp_integrate() eta_mass[ich] = boltz * t_target * inv_t_freq2; } - if( eta_mass[0] > 0.0 ){ + if (eta_mass[0] > 0.0) { eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0]; - }else{ + } else { eta_dotdot[0] = 0; } @@ -300,7 +300,7 @@ void FixNVTManifoldRattle::nhc_temp_integrate() factor_eta = exp(-dthalf*eta_dot[0]); - if( factor_eta == 0 ){ + if (factor_eta == 0) { char msg[2048]; sprintf(msg, "WTF, factor_eta is 0! dthalf = %f, eta_dot[0] = %f", dthalf, eta_dot[0]); @@ -312,9 +312,9 @@ void FixNVTManifoldRattle::nhc_temp_integrate() t_current *= factor_eta*factor_eta; kecurrent = tdof * boltz * t_current; - if( eta_mass[0] > 0.0 ){ + if (eta_mass[0] > 0.0) { eta_dotdot[0] = (kecurrent - ke_target) / eta_mass[0]; - }else{ + } else { eta_dotdot[0] = 0.0; } @@ -341,22 +341,22 @@ void FixNVTManifoldRattle::nh_v_temp() double **v = atom->v; int *mask = atom->mask; int nlocal = atom->nlocal; - if( igroup == atom->firstgroup) nlocal = atom->nfirst; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; - if( which == NOBIAS ){ + if (which == NOBIAS) { for( int i = 0; i < nlocal; ++i ){ - if( mask[i] & groupbit ){ + if (mask[i] & groupbit) { v[i][0] *= factor_eta; v[i][1] *= factor_eta; v[i][2] *= factor_eta; } } - }else if( which == BIAS ){ + } else if (which == BIAS) { for( int i = 0; i < nlocal; ++i ){ - if( mask[i] & groupbit ){ + if (mask[i] & groupbit) { temperature->remove_bias(i,v[i]); v[i][0] *= factor_eta; v[i][1] *= factor_eta; diff --git a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp index 4df4c833d3..6fe8e3453c 100644 --- a/src/USER-MANIFOLD/manifold_cylinder_dent.cpp +++ b/src/USER-MANIFOLD/manifold_cylinder_dent.cpp @@ -17,11 +17,11 @@ double manifold_cylinder_dent::g( const double *x ) { double l = params[1], R = params[0], a = params[2]; double r2 = x[1]*x[1] + x[0]*x[0]; - if( fabs(x[2]) < 0.5*l ){ + if (fabs(x[2]) < 0.5*l) { double k = MathConst::MY_2PI / l; double c = R - 0.5*a*( 1.0 + cos(k*x[2]) ); return c*c - r2; - }else{ + } else { return R*R - r2; } } @@ -30,13 +30,13 @@ double manifold_cylinder_dent::g( const double *x ) void manifold_cylinder_dent::n( const double *x, double *n ) { double l = params[1], R = params[0], a = params[2]; - if( fabs(x[2]) < 0.5*l ){ + if (fabs(x[2]) < 0.5*l) { double k = MathConst::MY_2PI / l; double c = R - 0.5*a*(1.0 + cos(k*x[2])); n[0] = -2*x[0]; n[1] = -2*x[1]; n[2] = c*a*k*sin(k*x[2]); - }else{ + } else { n[0] = -2*x[0]; n[1] = -2*x[1]; n[2] = 0.0; diff --git a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp index b95162740b..b9b7ae7279 100644 --- a/src/USER-MANIFOLD/manifold_gaussian_bump.cpp +++ b/src/USER-MANIFOLD/manifold_gaussian_bump.cpp @@ -42,15 +42,15 @@ public: void test() { - if( fabs( x(0) - x0 ) > 1e-8 ) err->one(FLERR, "x0 wrong"); - if( fabs( x(1) - x1 ) > 1e-8 ) err->one(FLERR, "x1 wrong"); - if( fabs( y(0) - y0 ) > 1e-8 ) err->one(FLERR, "y0 wrong"); - if( fabs( y(1) - y1 ) > 1e-8 ) err->one(FLERR, "y1 wrong"); + if (fabs( x(0) - x0 ) > 1e-8 ) err->one(FLERR, "x0 wrong"); + if (fabs( x(1) - x1 ) > 1e-8 ) err->one(FLERR, "x1 wrong"); + if (fabs( y(0) - y0 ) > 1e-8 ) err->one(FLERR, "y0 wrong"); + if (fabs( y(1) - y1 ) > 1e-8 ) err->one(FLERR, "y1 wrong"); } double get_t_from_x( double xx ) const { - if( xx < x0 || xx > x1 ){ + if (xx < x0 || xx > x1) { char msg[2048]; sprintf(msg, "x ( %g ) out of bounds [%g, %g]", xx, x0, x1 ); err->one(FLERR, msg); @@ -72,7 +72,7 @@ public: ff = x(t) - xx; ffp = xp(t); double res = ff; - if( fabs( res ) < tol ){ + if (fabs( res ) < tol) { return t; } } @@ -139,8 +139,8 @@ manifold_gaussian_bump::manifold_gaussian_bump(class LAMMPS* lmp, manifold_gaussian_bump::~manifold_gaussian_bump() { - if( lut_z ) delete lut_z; - if( lut_zp ) delete lut_zp; + if (lut_z ) delete lut_z; + if (lut_zp) delete lut_zp; } @@ -157,13 +157,13 @@ double manifold_gaussian_bump::g( const double *x ) xf[2] = 0.0; double x2 = dot(xf,xf); - if( x2 < rc12 ){ + if (x2 < rc12) { return x[2] - gaussian_bump_x2( x2 ); - }else if( x2 < rc22 ){ + } else if (x2 < rc22) { double rr = sqrt( x2 ); double z_taper_func = lut_get_z( rr ); return x[2] - z_taper_func; - }else{ + } else { return x[2]; } } @@ -178,12 +178,12 @@ void manifold_gaussian_bump::n( const double *x, double *nn ) double x2 = dot(xf,xf); - if( x2 < rc12 ){ + if (x2 < rc12) { double factor = gaussian_bump_x2(x2); factor /= (ll*ll); nn[0] = factor * x[0]; nn[1] = factor * x[1]; - }else if( x2 < rc22 ){ + } else if (x2 < rc22) { double rr = sqrt( x2 ); double zp_taper_func = lut_get_zp( rr ); @@ -193,7 +193,7 @@ void manifold_gaussian_bump::n( const double *x, double *nn ) nn[0] = der_part * x[0]; nn[1] = der_part * x[1]; - }else{ + } else { nn[0] = nn[1] = 0.0; } } @@ -207,14 +207,14 @@ double manifold_gaussian_bump::g_and_n( const double *x, double *nn ) nn[2] = 1.0; double x2 = dot(xf,xf); - if( x2 < rc12 ){ + if (x2 < rc12) { double gb = gaussian_bump_x2(x2); double factor = gb / (ll*ll); nn[0] = factor * x[0]; nn[1] = factor * x[1]; return x[2] - gb; - }else if( x2 < rc22 ){ + } else if (x2 < rc22) { double z_taper_func, zp_taper_func; double rr = sqrt( x2 ); lut_get_z_and_zp( rr, z_taper_func, zp_taper_func ); @@ -226,7 +226,7 @@ double manifold_gaussian_bump::g_and_n( const double *x, double *nn ) nn[1] = der_part * x[1]; return x[2] - z_taper_func; - }else{ + } else { nn[0] = nn[1] = 0.0; return x[2]; } @@ -349,7 +349,7 @@ void manifold_gaussian_bump::lut_get_z_and_zp( double rr, double &zz, void manifold_gaussian_bump::test_lut() { double x[3], nn[3]; - if( comm->me != 0 ) return; + if (comm->me != 0) return; FILE *fp = fopen( "test_lut_gaussian.dat", "w" ); double dx = 0.1; @@ -360,11 +360,11 @@ void manifold_gaussian_bump::test_lut() double gg = g( x ); n( x, nn ); double taper_z; - if( xx <= rc1 ){ + if (xx <= rc1) { taper_z = gaussian_bump(xx); - }else if( xx < rc2 ){ + } else if (xx < rc2) { taper_z = lut_get_z( xx ); - }else{ + } else { taper_z = 0.0; } fprintf( fp, "%g %g %g %g %g %g %g\n", xx, gaussian_bump(xx), taper_z, diff --git a/src/USER-MANIFOLD/manifold_spine.cpp b/src/USER-MANIFOLD/manifold_spine.cpp index 0ca4c67002..9641f53885 100644 --- a/src/USER-MANIFOLD/manifold_spine.cpp +++ b/src/USER-MANIFOLD/manifold_spine.cpp @@ -45,10 +45,10 @@ double manifold_spine::g_and_n( const double *x, double *nn ) double AMs, AMc; double dazc, dAMs; - if( x[2] > 0 ){ + if (x[2] > 0) { BB = B; cc = c; - }else{ + } else { BB = B2; cc = 1.0; } @@ -94,10 +94,10 @@ void manifold_spine::n( const double *x, double *nn ) double AMs, AMc; double dazc, dAMs; - if( x[2] > 0 ){ + if (x[2] > 0) { BB = B; cc = c; - }else{ + } else { BB = B2; cc = 1.0; } @@ -138,10 +138,10 @@ double manifold_spine::g( const double *x ) double c2, As, azc, Apart; double AMs; - if( x[2] > 0 ){ + if (x[2] > 0) { BB = B; cc = c; - }else{ + } else { BB = B2; cc = 1.0; } diff --git a/src/USER-MANIFOLD/manifold_thylakoid.cpp b/src/USER-MANIFOLD/manifold_thylakoid.cpp index 93cf60ad03..530e0a876d 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid.cpp +++ b/src/USER-MANIFOLD/manifold_thylakoid.cpp @@ -46,7 +46,7 @@ void manifold_thylakoid::post_param_init() LB = params[1]; lB = params[2]; - if( comm->me == 0 ){ + if (comm->me == 0) { fprintf(screen,"My params are now: lT = %f, LT = %f, pad = %f, " "wB = %f, LB = %f, lB = %f\n", lT, LT, pad, wB, LB, lB ); fprintf(screen,"Calling init_domains() from post_param_init().\n"); @@ -57,7 +57,7 @@ void manifold_thylakoid::post_param_init() void manifold_thylakoid::checkup() { - if( comm->me == 0 ){ + if (comm->me == 0 ) { fprintf(screen,"This is checkup of thylakoid %p\n", this); fprintf(screen,"I have %ld parts. They are:\n", parts.size()); for( int i = 0; i < parts.size(); ++i ){ @@ -85,9 +85,9 @@ double manifold_thylakoid::g( const double *x ) error->one(FLERR,msg); } double con_val = p->g(x); - if( std::isfinite(con_val) ){ + if (std::isfinite(con_val)) { return con_val; - }else{ + } else { char msg[2048]; sprintf(msg,"Error, thyla_part of type %d returned %f as constraint val!", p->type, con_val); @@ -107,9 +107,9 @@ void manifold_thylakoid::n( const double *x, double *n ) error->one(FLERR,msg); } p->n(x,n); - if( std::isfinite(n[0]) && std::isfinite(n[1]) && std::isfinite(n[2]) ){ + if (std::isfinite(n[0]) && std::isfinite(n[1]) && std::isfinite(n[2])) { return; - }else{ + } else { char msg[2048]; sprintf(msg,"Error, thyla_part of type %d returned (%f,%f,%f) as gradient!", p->type, n[0], n[1], n[2]); @@ -122,8 +122,8 @@ thyla_part *manifold_thylakoid::get_thyla_part( const double *x, int * /*err_fla for( std::size_t i = 0; i < parts.size(); ++i ){ thyla_part *p = parts[i]; - if( is_in_domain(p,x) ){ - if( idx != NULL ) *idx = i; + if (is_in_domain(p,x)) { + if (idx != NULL) *idx = i; return p; } } @@ -140,7 +140,7 @@ thyla_part *manifold_thylakoid::get_thyla_part( const double *x, int * /*err_fla void manifold_thylakoid::init_domains() { - if( wB + 2*lB > LT ){ + if (wB + 2*lB > LT) { char msg[2048]; sprintf(msg,"LT = %f not large enough to accomodate bridge with " "wB = %f and lB = %f! %f > %f\n", LT, wB, lB, wB + 2*lB, LT); @@ -152,19 +152,19 @@ void manifold_thylakoid::init_domains() y0 = -( 0.5*LT + lT + pad ); z0 = -15; #ifdef MANIFOLD_THYLAKOID_DEBUG - if( comm->me == 0 ){ + if (comm->me == 0) { fprintf(screen,"x0, y0, z0 = %f, %f, %f\n",x0,y0,z0); } #endif // MANIFOLD_THYLAKOID_DEBUG #ifndef USE_PHONY_LAMMPS - if( x0 < domain->boxlo[0] ){ + if (x0 < domain->boxlo[0]) { char msg[2048]; sprintf(msg,"Thylakoid expects xlo of at most %f, but found %f", x0, domain->boxlo[0]); error->one(FLERR,msg); } - if( y0 < domain->boxlo[1] ){ + if (y0 < domain->boxlo[1]) { char msg[2048]; sprintf(msg,"Thylakoid expects ylo of at most %f, but found %f", y0, domain->boxlo[1]); @@ -243,7 +243,7 @@ void manifold_thylakoid::init_domains() // double X0, double R0, double R, double s, #ifdef MANIFOLD_THYLAKOID_DEBUG - if( comm->me == 0 ){ + if (comm->me == 0) { fprintf(screen,"x0, r0, R = %f, %f, %f\n", bl.pt[0], rB, lB); } #endif // MANIFOLD_THYLAKOID_DEBUG @@ -266,7 +266,7 @@ void manifold_thylakoid::init_domains() // double X0, double R0, double R, double s, #ifdef MANIFOLD_THYLAKOID_DEBUG - if( comm->me == 0 ){ + if (comm->me == 0) { fprintf(screen,"x0, r0, R = %f, %f, %f\n", br.pt[0], rB, lB); } #endif // MANIFOLD_THYLAKOID_DEBUG @@ -293,7 +293,7 @@ void manifold_thylakoid::init_domains() p = make_cyl_part( 0, 1, 1, bc.pt, rB ); set_domain( p, bc.lo, bc.hi ); #ifdef MANIFOLD_THYLAKOID_DEBUG - if( comm->me == 0 ){ + if (comm->me == 0) { fprintf(screen,"Cylinder lives on [ %f x %f ] x [ %f x %f ] x [ %f x %f]\n", bc.lo[0], bc.hi[0], bc.lo[1], bc.hi[1], bc.lo[2], bc.hi[2]); } @@ -405,7 +405,7 @@ void manifold_thylakoid::init_domains() parts.push_back(p); // Check if this plane lines up with bl: - if( fabs(plr.pt[0] - bl.pt[0] + lB) > 1e-8 ){ + if (fabs(plr.pt[0] - bl.pt[0] + lB) > 1e-8) { char msg[2048]; sprintf(msg,"Origins of plane left right and bridge left misaligned! %f != %f!\n", plr.pt[0], bl.pt[0] - lB ); @@ -458,7 +458,7 @@ void manifold_thylakoid::init_domains() set_domain(p, prr.lo, prr.hi); parts.push_back(p); - if( fabs(prr.pt[0] - br.pt[0] - lB) > 1e-8 ){ + if (fabs(prr.pt[0] - br.pt[0] - lB) > 1e-8) { char msg[2048]; sprintf(msg,"Origins of plane left right and bridge left misaligned! %f != %f!\n", prr.pt[0], br.pt[0] + lB); @@ -467,7 +467,7 @@ void manifold_thylakoid::init_domains() // For debugging, print the domains and coms: #ifdef MANIFOLD_THYLAKOID_DEBUG - if( comm->me == 0 ){ + if (comm->me == 0) { FILE *fp_doms = fopen("test_doms.dat","w"); FILE *fp_coms = fopen("test_coms.dat","w"); print_part_data(fp_doms, fp_coms); @@ -482,20 +482,20 @@ void manifold_thylakoid::set_domain( thyla_part *p, const std::vector &l const std::vector &hi ) { #ifdef MANIFOLD_THYLAKOID_DEBUG - if( comm->me == 0 ){ + if (comm->me == 0) { fprintf(screen,"Adding part with domain [%f, %f] x [%f, %f] x [%f, %f]\n", lo[0],hi[0],lo[1],hi[1],lo[2],hi[2] ); } #endif // MANIFOLD_THYLAKOID_DEBUG - if( lo[0] >= hi[0] ){ + if (lo[0] >= hi[0]) { char msg[2048]; sprintf(msg,"xlo >= xhi (%f >= %f)",lo[0],hi[0]); error->one(FLERR,msg); - }else if( lo[1] >= hi[1] ){ + } else if (lo[1] >= hi[1]) { char msg[2048]; sprintf(msg,"ylo >= yhi (%f >= %f)",lo[1],hi[1]); error->one(FLERR,msg); - }else if( lo[2] >= hi[2] ){ + } else if (lo[2] >= hi[2]) { char msg[2048]; sprintf(msg,"zlo >= zhi (%f >= %f)",lo[2],hi[2]); error->one(FLERR,msg); @@ -515,11 +515,11 @@ int manifold_thylakoid::is_in_domain( thyla_part *part, const double *x ) (x[1] >= part->ylo) && (x[1] <= part->yhi) && (x[2] >= part->zlo) && (x[2] <= part->zhi); - if( !domain_ok ) return false; + if (!domain_ok) return false; // From here on out, domain is ok. - if( part->type == thyla_part::THYLA_TYPE_CYL_TO_PLANE ){ + if (part->type == thyla_part::THYLA_TYPE_CYL_TO_PLANE) { double R0 = part->params[1]; double R = part->params[2]; @@ -530,13 +530,13 @@ int manifold_thylakoid::is_in_domain( thyla_part *part, const double *x ) double RR2 = RR*RR; - if( dist2 < RR2 ){ + if (dist2 < RR2) { return true; - }else{ + } else { // Domain was ok, but radius not. return false; } - }else{ + } else { return true; } } diff --git a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp index 4c4297f822..1c6b4dd06a 100644 --- a/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp +++ b/src/USER-MANIFOLD/manifold_thylakoid_shared.cpp @@ -33,12 +33,12 @@ thyla_part::thyla_part( int type, double *args, double xlo, double ylo, double z params[4] = args[4]; // y0 params[5] = args[5]; // z0 params[6] = args[6]; // R - if( (args[0] != 0.0) && (args[1] != 0.0) && (args[2] != 0.0) ){ + if ((args[0] != 0.0) && (args[1] != 0.0) && (args[2] != 0.0)) { err_flag = -1; return; } // The others should be 1. - if( (args[0] != 1.0) && (args[0] != 0.0) && + if ( (args[0] != 1.0) && (args[0] != 0.0) && (args[1] != 1.0) && (args[1] != 0.0) && (args[2] != 1.0) && (args[2] != 0.0) ){ err_flag = -1; diff --git a/src/USER-MANIFOLD/manifold_torus.cpp b/src/USER-MANIFOLD/manifold_torus.cpp index 0b4ca24370..4806af5213 100644 --- a/src/USER-MANIFOLD/manifold_torus.cpp +++ b/src/USER-MANIFOLD/manifold_torus.cpp @@ -14,7 +14,7 @@ double manifold_torus::g( const double *x ) { double R = params[0]; double r = params[1]; - if( R < r ){ + if (R < r) { error->all(FLERR,"Large radius < small radius!"); } @@ -27,7 +27,7 @@ void manifold_torus::n( const double *x, double *n ) { double R = params[0]; double r = params[1]; - if( R < r ){ + if (R < r) { error->all(FLERR,"Large radius < small radius!"); } diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h index 476a70dd04..a006e70bdb 100644 --- a/src/USER-MEAMC/pair_meamc.h +++ b/src/USER-MEAMC/pair_meamc.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS PairStyle(meam/c,PairMEAMC) +PairStyle(meam,PairMEAMC) #else diff --git a/src/USER-MESO/pair_edpd.cpp b/src/USER-MESO/pair_edpd.cpp index 5ed63a2a8b..1f6222944a 100644 --- a/src/USER-MESO/pair_edpd.cpp +++ b/src/USER-MESO/pair_edpd.cpp @@ -191,7 +191,7 @@ void PairEDPD::compute(int eflag, int vflag) // heat transfer double dQc,dQd,dQr; - if( r < cutT[itype][jtype]) { + if (r < cutT[itype][jtype]) { double wrT = 1.0 - r/cutT[itype][jtype]; wrT = MAX(0.0,MIN(1.0,wrT)); wrT = pow(wrT, 0.5*powerT[itype][jtype]); diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp index 821d8c0486..a41282c0d8 100644 --- a/src/USER-MESO/pair_tdpd.cpp +++ b/src/USER-MESO/pair_tdpd.cpp @@ -161,7 +161,7 @@ void PairTDPD::compute(int eflag, int vflag) f[i][2] += delz*fpair; // chemical concentration transport - if( r < cutcc[itype][jtype]) { + if (r < cutcc[itype][jtype]) { for(int k=0; kall(FLERR,"Illegal compute entropy/atom" " command; cutoff must be positive"); + cutoff2 = 0.; avg_flag = 0; local_flag = 0; @@ -137,15 +138,20 @@ void ComputeEntropyAtom::init() if (count > 1 && comm->me == 0) error->warning(FLERR,"More than one compute entropy/atom"); - // need a full neighbor list with neighbors of the ghost atoms - + // Request neighbor list int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->pair = 0; neighbor->requests[irequest]->compute = 1; neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->occasional = 0; - neighbor->requests[irequest]->ghost = 1; + if (avg_flag) { + // need a full neighbor list with neighbors of the ghost atoms + neighbor->requests[irequest]->ghost = 1; + } else { + // need a full neighbor list + neighbor->requests[irequest]->ghost = 0; + } } diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp index f84814cc5e..e221a54a82 100644 --- a/src/USER-MISC/dihedral_table.cpp +++ b/src/USER-MISC/dihedral_table.cpp @@ -35,6 +35,7 @@ #include "memory.h" #include "error.h" #include "dihedral_table.h" +#include "utils.h" #include "math_const.h" #include "math_extra.h" @@ -51,7 +52,7 @@ using namespace MathExtra; // ------------------------------------------------------------------------ // ------------------------------------------------------------------- -// --------- The function was stolen verbatim from the --------- +// --------- The function was taken verbatim from the --------- // --------- GNU Scientific Library (GSL, version 1.15) --------- // ------------------------------------------------------------------- @@ -1090,18 +1091,18 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword) if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line if (line[0] == '#') continue; // comment char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - fgets(line,MAXLINE,fp); // no match, skip section + if (strcmp(word,keyword) == 0) break; // matching keyword + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section param_extract(tb,line); - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); for (int i = 0; i < tb->ninput; i++) - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); } // read args on 2nd line of section // allocate table arrays for file values - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); param_extract(tb,line); memory->create(tb->phifile,tb->ninput,"dihedral:phifile"); memory->create(tb->efile,tb->ninput,"dihedral:efile"); @@ -1111,9 +1112,8 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword) int itmp; for (int i = 0; i < tb->ninput; i++) { - // Read the next line. Make sure the file is long enough. - if (! fgets(line,MAXLINE,fp)) - error->one(FLERR, "Dihedral table does not contain enough entries."); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + // Skip blank lines and delete text following a '#' character char *pe = strchr(line, '#'); if (pe != NULL) *pe = '\0'; //terminate string at '#' character @@ -1123,15 +1123,10 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword) if (*pc != '\0') { //If line is not a blank line stringstream line_ss(line); if (tb->f_unspecified) { - //sscanf(line,"%d %lg %lg", - // &itmp,&tb->phifile[i],&tb->efile[i]); line_ss >> itmp; line_ss >> tb->phifile[i]; line_ss >> tb->efile[i]; - } - else { - //sscanf(line,"%d %lg %lg %lg", - // &itmp,&tb->phifile[i],&tb->efile[i],&tb->ffile[i]); + } else { line_ss >> itmp; line_ss >> tb->phifile[i]; line_ss >> tb->efile[i]; @@ -1145,8 +1140,7 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword) err_msg << "\n (This sometimes occurs if users forget to specify the \"NOF\" option.)\n"; error->one(FLERR, err_msg.str().c_str()); } - } - else //if it is a blank line, then skip it. + } else //if it is a blank line, then skip it. i--; } //for (int i = 0; (i < tb->ninput) && fp; i++) { diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp index 963364d289..6ebe094e50 100644 --- a/src/USER-MISC/dihedral_table_cut.cpp +++ b/src/USER-MISC/dihedral_table_cut.cpp @@ -37,6 +37,7 @@ #include "math_extra.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -45,7 +46,7 @@ using namespace MathExtra; static const char cite_dihedral_tablecut[] = - "dihedral_style tablecut command:\n\n" + "dihedral_style table/cut command:\n\n" "@Article{Salerno17,\n" " author = {K. M. Salerno and N. Bernstein},\n" " title = {Persistence Length, End-to-End Distance, and Structure of Coarse-Grained Polymers},\n" @@ -66,7 +67,7 @@ static const char cite_dihedral_tablecut[] = // ------------------------------------------------------------------------ // ------------------------------------------------------------------- -// --------- The function was stolen verbatim from the --------- +// --------- The function was taken verbatim from the --------- // --------- GNU Scientific Library (GSL, version 1.15) --------- // ------------------------------------------------------------------- @@ -1151,17 +1152,17 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword) if (line[0] == '#') continue; // comment char *word = strtok(line," \t\n\r"); if (strcmp(word,keyword) == 0) break; // matching keyword - fgets(line,MAXLINE,fp); // no match, skip section + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section param_extract(tb,line); - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); for (int i = 0; i < tb->ninput; i++) - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); } // read args on 2nd line of section // allocate table arrays for file values - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); param_extract(tb,line); memory->create(tb->phifile,tb->ninput,"dihedral:phifile"); memory->create(tb->efile,tb->ninput,"dihedral:efile"); @@ -1172,8 +1173,8 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword) int itmp; for (int i = 0; i < tb->ninput; i++) { // Read the next line. Make sure the file is long enough. - if (! fgets(line,MAXLINE,fp)) - error->one(FLERR, "Dihedral table does not contain enough entries."); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + // Skip blank lines and delete text following a '#' character char *pe = strchr(line, '#'); if (pe != NULL) *pe = '\0'; //terminate string at '#' character @@ -1183,15 +1184,10 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword) if (*pc != '\0') { //If line is not a blank line stringstream line_ss(line); if (tb->f_unspecified) { - //sscanf(line,"%d %lg %lg", - // &itmp,&tb->phifile[i],&tb->efile[i]); line_ss >> itmp; line_ss >> tb->phifile[i]; line_ss >> tb->efile[i]; - } - else { - //sscanf(line,"%d %lg %lg %lg", - // &itmp,&tb->phifile[i],&tb->efile[i],&tb->ffile[i]); + } else { line_ss >> itmp; line_ss >> tb->phifile[i]; line_ss >> tb->efile[i]; @@ -1205,8 +1201,7 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword) err_msg << "\n (This sometimes occurs if users forget to specify the \"NOF\" option.)\n"; error->one(FLERR, err_msg.str().c_str()); } - } - else //if it is a blank line, then skip it. + } else //if it is a blank line, then skip it. i--; } //for (int i = 0; (i < tb->ninput) && fp; i++) { diff --git a/src/USER-MISC/fix_ave_correlate_long.cpp b/src/USER-MISC/fix_ave_correlate_long.cpp index 5c9f478a65..dc52d94b14 100644 --- a/src/USER-MISC/fix_ave_correlate_long.cpp +++ b/src/USER-MISC/fix_ave_correlate_long.cpp @@ -307,7 +307,7 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg): for (int i=0;i 0) { t[jm] = j; for (int i=0;i0) { t[jm] = j * pow((double)m, k); for (int i=0;i -1e10) { correlation[i][k][j]+= shift[i][k][ind1]*shift[i][k][ind2]; if (i==0) ++ncorrelation[k][j]; @@ -620,7 +620,7 @@ void FixAveCorrelateLong::add(const int i, const double w, const int k){ } } else { int ind2=ind1-dmin; - for (int j=dmin;j -1e10) { correlation[i][k][j]+= shift[i][k][ind1]*shift[i][k][ind2]; @@ -661,7 +661,7 @@ void FixAveCorrelateLong::add(const int i, const double wA, const double wB, unsigned int ind1=insertindex[k]; if (k==0) { int ind2=ind1; - for (int j=0;j -1e10) { correlation[i][k][j]+= shift[i][k][ind1]*shift2[i][k][ind2]; if (i==0) ++ncorrelation[k][j]; @@ -672,7 +672,7 @@ void FixAveCorrelateLong::add(const int i, const double wA, const double wB, } else { int ind2=ind1-dmin; - for (int j=dmin;j -1e10) { correlation[i][k][j]+= shift[i][k][ind1]*shift2[i][k][ind2]; @@ -743,7 +743,7 @@ void FixAveCorrelateLong::write_restart(FILE *fp) { list[n++] = last_accumulated_step; for (int i=0;i (list[n++]); if ((npairin!=npair) || (numcorrelatorsin!=numcorrelators) - || (pin!=p) || (min!=m)) + || (pin!=(int)p) || (min!=(int)m)) error->all(FLERR,"Fix ave/correlate/long: restart and input data are different"); for (int i=0;i(list[n++]); naccumulator[i] = static_cast (list[n++]); insertindex[i] = static_cast (list[n++]); diff --git a/src/USER-MISC/fix_ave_correlate_long.h b/src/USER-MISC/fix_ave_correlate_long.h index 5b38f454ea..548a0e7183 100644 --- a/src/USER-MISC/fix_ave_correlate_long.h +++ b/src/USER-MISC/fix_ave_correlate_long.h @@ -52,7 +52,7 @@ class FixAveCorrelateLong : public Fix { unsigned int *insertindex; int numcorrelators; // Recommended 20 - int p; // Points per correlator (recommended 16) + unsigned int p; // Points per correlator (recommended 16) unsigned int m; // Num points for average (recommended 2; p mod m = 0) unsigned int dmin; // Min distance between ponts for correlators k>0; dmin=p/m diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index 394be64460..5d624ad7f4 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -58,7 +58,8 @@ static const char cite_fix_bond_react[] = #define BIG 1.0e20 #define DELTA 16 #define MAXLINE 256 -#define MAXGUESS 20 +#define MAXGUESS 20 // max # of guesses allowed by superimpose algorithm +#define MAXCONARGS 5 // max # of arguments for any type of constraint // various statuses of superimpose algorithm: // ACCEPT: site successfully matched to pre-reacted template @@ -161,10 +162,15 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : memory->create(unreacted_mol,nreacts,"bond/react:unreacted_mol"); memory->create(reacted_mol,nreacts,"bond/react:reacted_mol"); memory->create(fraction,nreacts,"bond/react:fraction"); + memory->create(max_rxn,nreacts,"bond/react:max_rxn"); + memory->create(nlocalskips,nreacts,"bond/react:nlocalskips"); + memory->create(nghostlyskips,nreacts,"bond/react:nghostlyskips"); memory->create(seed,nreacts,"bond/react:seed"); memory->create(limit_duration,nreacts,"bond/react:limit_duration"); memory->create(stabilize_steps_flag,nreacts,"bond/react:stabilize_steps_flag"); memory->create(update_edges_flag,nreacts,"bond/react:update_edges_flag"); + memory->create(nconstraints,nreacts,"bond/react:nconstraints"); + memory->create(constraints,nreacts,MAXCONARGS,"bond/react:constraints"); memory->create(iatomtype,nreacts,"bond/react:iatomtype"); memory->create(jatomtype,nreacts,"bond/react:jatomtype"); memory->create(ibonding,nreacts,"bond/react:ibonding"); @@ -179,8 +185,10 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : for (int i = 0; i < nreacts; i++) { fraction[i] = 1; seed[i] = 12345; + max_rxn[i] = INT_MAX; stabilize_steps_flag[i] = 0; update_edges_flag[i] = 0; + nconstraints[i] = 0; // set default limit duration to 60 timesteps limit_duration[i] = 60; reaction_count[i] = 0; @@ -244,6 +252,13 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : if (seed[rxn] <= 0) error->all(FLERR,"Illegal fix bond/react command: " "probability seed must be positive"); iarg += 3; + } else if (strcmp(arg[iarg],"max_rxn") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: " + "'max_rxn' has too few arguments"); + max_rxn[rxn] = force->inumeric(FLERR,arg[iarg+1]); + if (max_rxn[rxn] < 0) error->all(FLERR,"Illegal fix bond/react command: " + "'max_rxn' cannot be negative"); + iarg += 2; } else if (strcmp(arg[iarg],"stabilize_steps") == 0) { if (stabilization_flag == 0) error->all(FLERR,"Stabilize_steps keyword " "used without stabilization keyword"); @@ -275,12 +290,14 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : memory->create(edge,max_natoms,nreacts,"bond/react:edge"); memory->create(landlocked_atoms,max_natoms,nreacts,"bond/react:landlocked_atoms"); memory->create(custom_edges,max_natoms,nreacts,"bond/react:custom_edges"); + memory->create(delete_atoms,max_natoms,nreacts,"bond/react:delete_atoms"); for (int j = 0; j < nreacts; j++) for (int i = 0; i < max_natoms; i++) { edge[i][j] = 0; if (update_edges_flag[j] == 1) custom_edges[i][j] = 1; else custom_edges[i][j] = 0; + delete_atoms[i][j] = 0; } // read all map files afterward @@ -288,6 +305,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : open(files[i]); onemol = atom->molecules[unreacted_mol[i]]; twomol = atom->molecules[reacted_mol[i]]; + onemol->check_attributes(0); + twomol->check_attributes(0); if (onemol->natoms != twomol->natoms) error->all(FLERR,"Post-reacted template must contain the same " "number of atoms as the pre-reacted template"); @@ -375,9 +394,6 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : FixBondReact::~FixBondReact() { - // unregister callbacks to this fix from Atom class - atom->delete_callback(id,0); - for (int i = 0; i < nreacts; i++) { delete random[i]; } @@ -392,7 +408,9 @@ FixBondReact::~FixBondReact() memory->destroy(edge); memory->destroy(equivalences); memory->destroy(reverse_equiv); + memory->destroy(landlocked_atoms); memory->destroy(custom_edges); + memory->destroy(delete_atoms); memory->destroy(nevery); memory->destroy(cutsq); @@ -400,6 +418,9 @@ FixBondReact::~FixBondReact() memory->destroy(reacted_mol); memory->destroy(fraction); memory->destroy(seed); + memory->destroy(max_rxn); + memory->destroy(nlocalskips); + memory->destroy(nghostlyskips); memory->destroy(limit_duration); memory->destroy(stabilize_steps_flag); memory->destroy(update_edges_flag); @@ -429,7 +450,6 @@ FixBondReact::~FixBondReact() memory->destroy(restore); memory->destroy(glove); memory->destroy(pioneers); - memory->destroy(landlocked_atoms); memory->destroy(local_mega_glove); memory->destroy(ghostly_mega_glove); } @@ -437,22 +457,32 @@ FixBondReact::~FixBondReact() memory->destroy(global_mega_glove); if (stabilization_flag == 1) { - delete [] exclude_group; - // check nfix in case all fixes have already been deleted - if (id_fix1 == NULL && modify->nfix) modify->delete_fix(id_fix1); + if (id_fix1 && modify->nfix) modify->delete_fix(id_fix1); delete [] id_fix1; - if (id_fix3 == NULL && modify->nfix) modify->delete_fix(id_fix3); + if (id_fix3 && modify->nfix) modify->delete_fix(id_fix3); delete [] id_fix3; } - if (id_fix2 == NULL && modify->nfix) modify->delete_fix(id_fix2); + if (id_fix2 && modify->nfix) modify->delete_fix(id_fix2); delete [] id_fix2; delete [] statted_id; delete [] guess_branch; delete [] pioneer_count; + + char **newarg; + newarg = new char*[2]; + newarg[0] = master_group; + newarg[1] = (char *) "delete"; + group->assign(2,newarg); + if (stabilization_flag == 1) { + newarg[0] = exclude_group; + group->assign(2,newarg); + delete [] exclude_group; + } + delete [] newarg; } /* ---------------------------------------------------------------------- */ @@ -672,6 +702,8 @@ void FixBondReact::post_integrate() reaction_count[i] = 0; local_rxn_count[i] = 0; ghostly_rxn_count[i] = 0; + nlocalskips[i] = 0; + nghostlyskips[i] = 0; } if (nevery_check) { @@ -743,6 +775,7 @@ void FixBondReact::post_integrate() int j; for (rxnID = 0; rxnID < nreacts; rxnID++) { + if (max_rxn[rxnID] <= reaction_count_total[rxnID]) continue; for (int ii = 0; ii < nall; ii++) { partner[ii] = 0; finalpartner[ii] = 0; @@ -939,6 +972,7 @@ void FixBondReact::far_partner() delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; + domain->minimum_image(delx,dely,delz); // ghost location fix rsq = delx*delx + dely*dely + delz*delz; if (rsq >= cutsq[rxnID][1] || rsq <= cutsq[rxnID][0]) { @@ -998,13 +1032,24 @@ void FixBondReact::close_partner() rsq = delx*delx + dely*dely + delz*delz; if (rsq >= cutsq[rxnID][1] || rsq <= cutsq[rxnID][0]) continue; - if (rsq > distsq[i1][0]) { - partner[i1] = tag[i2]; - distsq[i1][0] = rsq; - } - if (rsq > distsq[i2][0]) { - partner[i2] = tag[i1]; - distsq[i2][0] = rsq; + if (closeneigh[rxnID] == 0) { + if (rsq > distsq[i1][0]) { + partner[i1] = tag[i2]; + distsq[i1][0] = rsq; + } + if (rsq > distsq[i2][0]) { + partner[i2] = tag[i1]; + distsq[i2][0] = rsq; + } + } else { + if (rsq < distsq[i1][1]) { + partner[i1] = tag[i2]; + distsq[i1][1] = rsq; + } + if (rsq < distsq[i2][1]) { + partner[i2] = tag[i1]; + distsq[i2][1] = rsq; + } } } } @@ -1120,7 +1165,7 @@ void FixBondReact::superimpose_algorithm() } } - if (status == ACCEPT) { // reaction site found successfully! + if (status == ACCEPT && check_constraints()) { // reaction site found successfully! glove_ghostcheck(); } hang_catch++; @@ -1140,14 +1185,49 @@ void FixBondReact::superimpose_algorithm() MPI_Allreduce(&local_rxn_count[0],&reaction_count[0],nreacts,MPI_INT,MPI_SUM,world); - for (int i = 0; i < nreacts; i++) - reaction_count_total[i] += reaction_count[i]; - - // this assumes compute_vector is called from process 0 - // ...so doesn't bother to bcast ghostly_rxn_count if (me == 0) for (int i = 0; i < nreacts; i++) - reaction_count_total[i] += ghostly_rxn_count[i]; + reaction_count_total[i] += reaction_count[i] + ghostly_rxn_count[i]; + + MPI_Bcast(&reaction_count_total[0], nreacts, MPI_INT, 0, world); + + // check if we overstepped our reaction limit + for (int i = 0; i < nreacts; i++) { + if (reaction_count_total[i] > max_rxn[i]) { + // let's randomly choose rxns to skip, unbiasedly from local and ghostly + int *local_rxncounts; + int *all_localskips; + memory->create(local_rxncounts,nprocs,"bond/react:local_rxncounts"); + memory->create(all_localskips,nprocs,"bond/react:all_localskips"); + MPI_Gather(&local_rxn_count[i],1,MPI_INT,local_rxncounts,1,MPI_INT,0,world); + if (me == 0) { + int overstep = reaction_count_total[i] - max_rxn[i]; + int delta_rxn = reaction_count[i] + ghostly_rxn_count[i]; + int *rxn_by_proc; + memory->create(rxn_by_proc,delta_rxn,"bond/react:rxn_by_proc"); + for (int j = 0; j < delta_rxn; j++) + rxn_by_proc[j] = -1; // corresponds to ghostly + int itemp = 0; + for (int j = 0; j < nprocs; j++) + for (int k = 0; k < local_rxn_count[j]; k++) + rxn_by_proc[itemp++] = j; + std::random_shuffle(&rxn_by_proc[0],&rxn_by_proc[delta_rxn]); + for (int j = 0; j < nprocs; j++) + all_localskips[j] = 0; + nghostlyskips[i] = 0; + for (int j = 0; j < overstep; j++) { + if (rxn_by_proc[j] == -1) nghostlyskips[i]++; + else all_localskips[rxn_by_proc[j]]++; + } + memory->destroy(rxn_by_proc); + } + reaction_count_total[i] = max_rxn[i]; + MPI_Scatter(&all_localskips[0],1,MPI_INT,&nlocalskips[i],1,MPI_INT,0,world); + MPI_Bcast(&nghostlyskips[i],1,MPI_INT,0,world); + memory->destroy(local_rxncounts); + memory->destroy(all_localskips); + } + } // this updates topology next step next_reneighbor = update->ntimestep; @@ -1524,6 +1604,32 @@ void FixBondReact::ring_check() } } +/* ---------------------------------------------------------------------- +evaluate constraints: return 0 if any aren't satisfied +------------------------------------------------------------------------- */ + +int FixBondReact::check_constraints() +{ + tagint atom1,atom2; + double delx,dely,delz,rsq; + + double **x = atom->x; + + for (int i = 0; i < nconstraints[rxnID]; i++) { + if (constraints[rxnID][0] == 0) { // 'distance' type + atom1 = atom->map(glove[(int) constraints[rxnID][1]-1][1]); + atom2 = atom->map(glove[(int) constraints[rxnID][2]-1][1]); + delx = x[atom1][0] - x[atom2][0]; + dely = x[atom1][1] - x[atom2][1]; + delz = x[atom1][2] - x[atom2][2]; + domain->minimum_image(delx,dely,delz); // ghost location fix + rsq = delx*delx + dely*dely + delz*delz; + if (rsq < constraints[rxnID][3] || rsq > constraints[rxnID][4]) return 0; + } + } + return 1; +} + /* ---------------------------------------------------------------------- Get xspecials for current molecule templates ------------------------------------------------------------------------- */ @@ -1650,6 +1756,18 @@ void FixBondReact::find_landlocked_atoms(int myrxn) } } + // additionally, if a deleted atom is bonded to an atom that is not deleted, bad + for (int i = 0; i < onemol->natoms; i++) { + if (delete_atoms[i][myrxn] == 1) { + int ii = reverse_equiv[i][1][myrxn] - 1; + for (int j = 0; j < twomol_nxspecial[ii][0]; j++) { + if (delete_atoms[equivalences[twomol_xspecial[ii][j]-1][1][myrxn]-1][myrxn] == 0) { + error->one(FLERR,"A deleted atom cannot remain bonded to an atom that is not deleted"); + } + } + } + } + // also, if atoms change number of bonds, but aren't landlocked, that could be bad if (me == 0) for (int i = 0; i < twomol->natoms; i++) { @@ -1931,19 +2049,19 @@ void FixBondReact::glove_ghostcheck() // 'ghosts of another' indication taken from comm->sendlist int ghostly = 0; - if (comm->style == 0) { - for (int i = 0; i < onemol->natoms; i++) { - int ilocal = atom->map(glove[i][1]); - if (ilocal >= atom->nlocal || localsendlist[ilocal] == 1) { - ghostly = 1; - break; + #if !defined(MPI_STUBS) + if (comm->style == 0) { + for (int i = 0; i < onemol->natoms; i++) { + int ilocal = atom->map(glove[i][1]); + if (ilocal >= atom->nlocal || localsendlist[ilocal] == 1) { + ghostly = 1; + break; + } } - } - } else { - #if !defined(MPI_STUBS) + } else { ghostly = 1; - #endif - } + } + #endif if (ghostly == 1) { ghostly_mega_glove[0][ghostly_num_mega] = rxnID; @@ -2053,6 +2171,13 @@ void FixBondReact::update_everything() tagint **bond_atom = atom->bond_atom; int *num_bond = atom->num_bond; + // used when deleting atoms + int ndel,ndelone; + int *mark = new int[nlocal]; + for (int i = 0; i < nlocal; i++) mark[i] = 0; + tagint *tag = atom->tag; + AtomVec *avec = atom->avec; + // update atom->nbonds, etc. // TODO: correctly tally with 'newton off' int delta_bonds = 0; @@ -2071,18 +2196,39 @@ void FixBondReact::update_everything() memory->create(update_mega_glove,max_natoms+1,MAX(local_num_mega,global_megasize),"bond/react:update_mega_glove"); for (int pass = 0; pass < 2; pass++) { - + update_num_mega = 0; + int *iskip = new int[nreacts]; + for (int i = 0; i < nreacts; i++) iskip[i] = 0; if (pass == 0) { - update_num_mega = local_num_mega; - for (int i = 0; i < update_num_mega; i++) { + for (int i = 0; i < local_num_mega; i++) { + rxnID = local_mega_glove[0][i]; + // reactions already shuffled from dedup procedure, so can skip first N + if (iskip[rxnID]++ < nlocalskips[rxnID]) continue; for (int j = 0; j < max_natoms+1; j++) - update_mega_glove[j][i] = local_mega_glove[j][i]; + update_mega_glove[j][update_num_mega] = local_mega_glove[j][i]; + update_num_mega++; } } else if (pass == 1) { - update_num_mega = global_megasize; for (int i = 0; i < global_megasize; i++) { + rxnID = global_mega_glove[0][i]; + // reactions already shuffled from dedup procedure, so can skip first N + if (iskip[rxnID]++ < nghostlyskips[rxnID]) continue; for (int j = 0; j < max_natoms+1; j++) - update_mega_glove[j][i] = global_mega_glove[j][i]; + update_mega_glove[j][update_num_mega] = global_mega_glove[j][i]; + update_num_mega++; + } + } + delete [] iskip; + + // mark to-delete atoms + for (int i = 0; i < update_num_mega; i++) { + rxnID = update_mega_glove[0][i]; + onemol = atom->molecules[unreacted_mol[rxnID]]; + for (int j = 0; j < onemol->natoms; j++) { + int iatom = atom->map(update_mega_glove[j+1][i]); + if (delete_atoms[j][rxnID] == 1 && iatom >= 0 && iatom < nlocal) { + mark[iatom] = 1; + } } } @@ -2486,6 +2632,59 @@ void FixBondReact::update_everything() memory->destroy(update_mega_glove); + // delete atoms. taken from fix_evaporate. but don't think it needs to be in pre_exchange + // loop in reverse order to avoid copying marked atoms + ndel = ndelone = 0; + for (int i = atom->nlocal-1; i >= 0; i--) { + if (mark[i] == 1) { + avec->copy(atom->nlocal-1,i,1); + atom->nlocal--; + ndelone++; + + if (atom->avec->bonds_allow) { + if (force->newton_bond) delta_bonds += atom->num_bond[i]; + else { + for (int j = 0; j < atom->num_bond[i]; j++) { + if (tag[i] < atom->bond_atom[i][j]) delta_bonds++; + } + } + } + if (atom->avec->angles_allow) { + if (force->newton_bond) delta_angle += atom->num_angle[i]; + else { + for (int j = 0; j < atom->num_angle[i]; j++) { + int m = atom->map(atom->angle_atom2[i][j]); + if (m >= 0 && m < nlocal) delta_angle++; + } + } + } + if (atom->avec->dihedrals_allow) { + if (force->newton_bond) delta_dihed += atom->num_dihedral[i]; + else { + for (int j = 0; j < atom->num_dihedral[i]; j++) { + int m = atom->map(atom->dihedral_atom2[i][j]); + if (m >= 0 && m < nlocal) delta_dihed++; + } + } + } + if (atom->avec->impropers_allow) { + if (force->newton_bond) delta_imprp += atom->num_improper[i]; + else { + for (int j = 0; j < atom->num_improper[i]; j++) { + int m = atom->map(atom->improper_atom2[i][j]); + if (m >= 0 && m < nlocal) delta_imprp++; + } + } + } + } + } + delete [] mark; + + MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world); + + atom->natoms -= ndel; + // done deleting atoms + // something to think about: this could done much more concisely if // all atom-level info (bond,angles, etc...) were kinda inherited from a common data struct --JG @@ -2536,6 +2735,8 @@ void FixBondReact::read(int myrxn) if (strstr(line,"edgeIDs")) sscanf(line,"%d",&nedge); else if (strstr(line,"equivalences")) sscanf(line,"%d",&nequivalent); else if (strstr(line,"customIDs")) sscanf(line,"%d",&ncustom); + else if (strstr(line,"deleteIDs")) sscanf(line,"%d",&ndelete); + else if (strstr(line,"constraints")) sscanf(line,"%d",&nconstraints[myrxn]); else break; } @@ -2565,6 +2766,10 @@ void FixBondReact::read(int myrxn) } else if (strcmp(keyword,"Custom Edges") == 0) { customedgesflag = 1; CustomEdges(line, myrxn); + } else if (strcmp(keyword,"DeleteIDs") == 0) { + DeleteAtoms(line, myrxn); + } else if (strcmp(keyword,"Constraints") == 0) { + Constraints(line, myrxn); } else error->one(FLERR,"Unknown section in superimpose file"); parse_keyword(1,line,keyword); @@ -2630,6 +2835,37 @@ void FixBondReact::CustomEdges(char *line, int myrxn) delete [] edgemode; } +void FixBondReact::DeleteAtoms(char *line, int myrxn) +{ + int tmp; + for (int i = 0; i < ndelete; i++) { + readline(line); + sscanf(line,"%d",&tmp); + delete_atoms[tmp-1][myrxn] = 1; + } +} + +void FixBondReact::Constraints(char *line, int myrxn) +{ + double tmp[MAXCONARGS]; + int n = strlen("distance") + 1; + char *constraint_type = new char[n]; + for (int i = 0; i < nconstraints[myrxn]; i++) { + readline(line); + sscanf(line,"%s",constraint_type); + if (strcmp(constraint_type,"distance") == 0) { + constraints[myrxn][0] = 0; // 0 = 'distance' ...maybe use another enum eventually + sscanf(line,"%*s %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3]); + constraints[myrxn][1] = tmp[0]; + constraints[myrxn][2] = tmp[1]; + constraints[myrxn][3] = tmp[2]*tmp[2]; // using square of distance + constraints[myrxn][4] = tmp[3]*tmp[3]; + } else + error->one(FLERR,"Illegal constraint type in 'Constraints' section of map file"); + } + delete [] constraint_type; +} + void FixBondReact::open(char *file) { fp = fopen(file,"r"); @@ -2812,7 +3048,7 @@ int FixBondReact::pack_reverse_comm(int n, int first, double *buf) for (i = first; i < last; i++) { buf[m++] = ubuf(partner[i]).d; - if (closeneigh[rxnID] < 0) + if (closeneigh[rxnID] != 0) buf[m++] = distsq[i][1]; else buf[m++] = distsq[i][0]; @@ -2831,11 +3067,11 @@ void FixBondReact::unpack_reverse_comm(int n, int *list, double *buf) if (commflag != 1) { for (i = 0; i < n; i++) { j = list[i]; - if (closeneigh[rxnID] < 0) + if (closeneigh[rxnID] != 0) if (buf[m+1] < distsq[j][1]) { partner[j] = (tagint) ubuf(buf[m++]).i; distsq[j][1] = buf[m++]; - } else m += 2; + } else m += 2; else if (buf[m+1] > distsq[j][0]) { partner[j] = (tagint) ubuf(buf[m++]).i; diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h index d54ab7c385..74d53b8f21 100644 --- a/src/USER-MISC/fix_bond_react.h +++ b/src/USER-MISC/fix_bond_react.h @@ -55,11 +55,14 @@ class FixBondReact : public Fix { int *iatomtype,*jatomtype; int *seed; double **cutsq,*fraction; + int *max_rxn,*nlocalskips,*nghostlyskips; tagint lastcheck; int stabilization_flag; int custom_exclude_flag; int *stabilize_steps_flag; int *update_edges_flag; + int *nconstraints; + double **constraints; int status; int *groupbits; @@ -101,7 +104,7 @@ class FixBondReact : public Fix { int *ibonding,*jbonding; int *closeneigh; // indicates if bonding atoms of a rxn are 1-2, 1-3, or 1-4 neighbors - int nedge,nequivalent,ncustom; // number of edge, equivalent, custom atoms in mapping file + int nedge,nequivalent,ncustom,ndelete; // number of edge, equivalent, custom atoms in mapping file int attempted_rxn; // there was an attempt! int *local_rxn_count; int *ghostly_rxn_count; @@ -116,6 +119,7 @@ class FixBondReact : public Fix { int ***reverse_equiv; // re-ordered equivalences int **landlocked_atoms; // all atoms at least three bonds away from edge atoms int **custom_edges; // atoms in molecule templates with incorrect valences + int **delete_atoms; // atoms in pre-reacted templates to delete int **nxspecial,**onemol_nxspecial,**twomol_nxspecial; // full number of 1-4 neighbors tagint **xspecial,**onemol_xspecial,**twomol_xspecial; // full 1-4 neighbor list @@ -138,6 +142,8 @@ class FixBondReact : public Fix { void EdgeIDs(char *,int); void Equivalences(char *,int); void CustomEdges(char *,int); + void DeleteAtoms(char *,int); + void Constraints(char *,int); void make_a_guess (); void neighbor_loop(); @@ -145,6 +151,7 @@ class FixBondReact : public Fix { void crosscheck_the_neighbor(); void inner_crosscheck_loop(); void ring_check(); + int check_constraints(); void open(char *); void readline(char *); diff --git a/src/USER-MISC/fix_ffl.cpp b/src/USER-MISC/fix_ffl.cpp index d2a57fd2d0..9ab113aeaa 100644 --- a/src/USER-MISC/fix_ffl.cpp +++ b/src/USER-MISC/fix_ffl.cpp @@ -136,6 +136,9 @@ FixFFL::FixFFL(LAMMPS *lmp, int narg, char **arg) : FixFFL::~FixFFL() { delete random; + atom->delete_callback(id,0); + atom->delete_callback(id,1); + memory->destroy(sqrt_m); memory->destroy(ffl_tmp1); memory->destroy(ffl_tmp2); diff --git a/src/USER-MISC/fix_filter_corotate.cpp b/src/USER-MISC/fix_filter_corotate.cpp index 717861e06f..f6cc1c435f 100644 --- a/src/USER-MISC/fix_filter_corotate.cpp +++ b/src/USER-MISC/fix_filter_corotate.cpp @@ -217,7 +217,6 @@ FixFilterCorotate::~FixFilterCorotate() memory->destroy(dn2dx); memory->destroy(dn3dx); - atom->delete_callback(id,2); atom->delete_callback(id,0); // delete locally stored arrays diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp index 78d63b79a8..6a6e71ebaa 100644 --- a/src/USER-MISC/fix_rhok.cpp +++ b/src/USER-MISC/fix_rhok.cpp @@ -52,7 +52,7 @@ FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv ) if (lmp->citeme) lmp->citeme->add(cite_fix_rhok); // Check arguments - if( inArgc != 8 ) + if (inArgc != 8) error->all(FLERR,"Illegal fix rhoKUmbrella command" ); // Set up fix flags @@ -104,7 +104,7 @@ void FixRhok::init() { // RESPA boilerplate - if( strcmp( update->integrate_style, "respa" ) == 0 ) + if (strcmp( update->integrate_style, "respa" ) == 0) mNLevelsRESPA = ((Respa *) update->integrate)->nlevels; // Count the number of affected particles @@ -112,7 +112,7 @@ FixRhok::init() int *mask = atom->mask; int nlocal = atom->nlocal; for( int i = 0; i < nlocal; i++ ) { // Iterate through all atoms on this CPU - if( mask[i] & groupbit ) { // ...only those affected by this fix + if (mask[i] & groupbit) { // ...only those affected by this fix nThisLocal++; } } @@ -125,7 +125,7 @@ FixRhok::init() void FixRhok::setup( int inVFlag ) { - if( strcmp( update->integrate_style, "verlet" ) == 0 ) + if (strcmp( update->integrate_style, "verlet" ) == 0) post_force( inVFlag ); else { @@ -157,7 +157,7 @@ FixRhok::post_force( int /*inVFlag*/ ) mRhoKLocal[1] = 0.0; for( int i = 0; i < nlocal; i++ ) { // Iterate through all atoms on this CPU - if( mask[i] & groupbit ) { // ...only those affected by this fix + if (mask[i] & groupbit) { // ...only those affected by this fix // rho_k = sum_i exp( - i k.r_i ) mRhoKLocal[0] += cos( mK[0]*x[i][0] + mK[1]*x[i][1] + mK[2]*x[i][2] ); @@ -180,7 +180,7 @@ FixRhok::post_force( int /*inVFlag*/ ) + mRhoKGlobal[1]*mRhoKGlobal[1] ); for( int i = 0; i < nlocal; i++ ) { // Iterate through all atoms on this CPU - if( mask[i] & groupbit ) { // ...only those affected by this fix + if (mask[i] & groupbit) { // ...only those affected by this fix // Calculate forces // U = kappa/2 ( |rho_k| - rho_k^0 )^2 @@ -208,7 +208,7 @@ FixRhok::post_force( int /*inVFlag*/ ) void FixRhok::post_force_respa( int inVFlag, int inILevel, int /*inILoop*/ ) { - if( inILevel == mNLevelsRESPA - 1 ) + if (inILevel == mNLevelsRESPA - 1) post_force( inVFlag ); } @@ -233,7 +233,7 @@ FixRhok::compute_scalar() double FixRhok::compute_vector( int inI ) { - if( inI == 0 ) + if (inI == 0) return mRhoKGlobal[0]; // Real part else if( inI == 1 ) return mRhoKGlobal[1]; // Imagniary part diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp index 423ec788c5..a34c2eb42f 100644 --- a/src/USER-MISC/fix_ttm_mod.cpp +++ b/src/USER-MISC/fix_ttm_mod.cpp @@ -346,9 +346,9 @@ void FixTTMMod::init() void FixTTMMod::setup(int vflag) { - if (strstr(update->integrate_style,"verlet")) + if (strstr(update->integrate_style,"verlet")) { post_force_setup(vflag); - else { + } else { ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); post_force_respa_setup(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); @@ -428,8 +428,7 @@ void FixTTMMod::post_force(int /*vflag*/) flangevin[i][1] -= pres_factor/ionic_density/dy*(C_iu*T_iu-C_i*T_i); flangevin[i][2] -= pres_factor/ionic_density/dz*(C_if*T_if-C_i*T_i); } - } - else{ + } else { flangevin[i][0] -= pres_factor/ionic_density/dx*(C_ir*T_ir-C_i*T_i); flangevin[i][1] -= pres_factor/ionic_density/dy*(C_iu*T_iu-C_i*T_i); flangevin[i][2] -= pres_factor/ionic_density/dz*(C_if*T_if-C_i*T_i); diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp index 11478d08ea..927478fa1a 100644 --- a/src/USER-MISC/improper_fourier.cpp +++ b/src/USER-MISC/improper_fourier.cpp @@ -206,17 +206,17 @@ void ImproperFourier::addone(const int &i1,const int &i2,const int &i3,const int dahy = ary-c*hry; dahz = arz-c*hrz; - f2[0] = (dhay*vb1z - dhaz*vb1y)*rar; - f2[1] = (dhaz*vb1x - dhax*vb1z)*rar; - f2[2] = (dhax*vb1y - dhay*vb1x)*rar; + f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a; + f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a; + f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a; - f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar; - f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar; - f3[2] = (-dhax*vb2y + dhay*vb2x)*rar; + f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a; + f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a; + f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a; - f4[0] = dahx*rhr; - f4[1] = dahy*rhr; - f4[2] = dahz*rhr; + f4[0] = dahx*rhr*a; + f4[1] = dahy*rhr*a; + f4[2] = dahz*rhr*a; f1[0] = -(f2[0] + f3[0] + f4[0]); f1[1] = -(f2[1] + f3[1] + f4[1]); @@ -225,32 +225,32 @@ void ImproperFourier::addone(const int &i1,const int &i2,const int &i3,const int // apply force to each of 4 atoms if (newton_bond || i1 < nlocal) { - f[i1][0] += f1[0]*a; - f[i1][1] += f1[1]*a; - f[i1][2] += f1[2]*a; + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; } if (newton_bond || i2 < nlocal) { - f[i2][0] += f3[0]*a; - f[i2][1] += f3[1]*a; - f[i2][2] += f3[2]*a; + f[i2][0] += f3[0]; + f[i2][1] += f3[1]; + f[i2][2] += f3[2]; } if (newton_bond || i3 < nlocal) { - f[i3][0] += f2[0]*a; - f[i3][1] += f2[1]*a; - f[i3][2] += f2[2]*a; + f[i3][0] += f2[0]; + f[i3][1] += f2[1]; + f[i3][2] += f2[2]; } if (newton_bond || i4 < nlocal) { - f[i4][0] += f4[0]*a; - f[i4][1] += f4[1]*a; - f[i4][2] += f4[2]*a; + f[i4][0] += f4[0]; + f[i4][1] += f4[1]; + f[i4][2] += f4[2]; } if (evflag) - ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4, - vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); + ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f2,f4, + -vb1x,-vb1y,-vb1z,vb2x-vb1x,vb2y-vb1y,vb2z-vb1z,vb3x-vb2x,vb3y-vb2y,vb3z-vb2z); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-MISC/pair_buck_mdf.cpp b/src/USER-MISC/pair_buck_mdf.cpp index 61d32892fc..38de1c7c50 100644 --- a/src/USER-MISC/pair_buck_mdf.cpp +++ b/src/USER-MISC/pair_buck_mdf.cpp @@ -427,7 +427,7 @@ double PairBuckMDF::single(int /*i*/, int /*j*/, int itype, int jtype, void *PairBuckMDF::extract(const char *str, int &dim) { dim = 2; - if (strcmp(str,"aparm") == 0) return (void *) a; - if (strcmp(str,"cparm") == 0) return (void *) c; + if (strcmp(str,"a") == 0) return (void *) a; + if (strcmp(str,"c") == 0) return (void *) c; return NULL; } diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp index 1e7d17f040..364fd45016 100644 --- a/src/USER-MISC/pair_extep.cpp +++ b/src/USER-MISC/pair_extep.cpp @@ -1075,10 +1075,10 @@ void PairExTeP::costheta_d(double *rij_hat, double rij, // initialize spline for F_corr (based on PairLCBOP::F_conj) void PairExTeP::spline_init() { - for ( size_t iel=0; ielntypes; iel++) { - for ( size_t jel=0; jelntypes; jel++) { - for ( size_t N_ij=0; N_ij<4; N_ij++ ) { - for ( size_t N_ji=0; N_ji<4; N_ji++ ) { + for ( int iel=0; ielntypes; iel++) { + for ( int jel=0; jelntypes; jel++) { + for ( int N_ij=0; N_ij<4; N_ij++ ) { + for ( int N_ji=0; N_ji<4; N_ji++ ) { TF_corr_param &f = F_corr_param[iel][jel][N_ij][N_ji]; // corner points for each spline function @@ -1150,8 +1150,8 @@ double PairExTeP::F_corr(int iel, int jel, double Ndij, double Ndji, double *dFN // compute F_XY - size_t Ndij_int = static_cast( floor( Ndij ) ); - size_t Ndji_int = static_cast( floor( Ndji ) ); + int Ndij_int = static_cast( floor( Ndij ) ); + int Ndji_int = static_cast( floor( Ndji ) ); double x = Ndij - Ndij_int; double y = Ndji - Ndji_int; TF_corr_param &f = F_corr_param[iel][jel][Ndij_int][Ndji_int]; diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp new file mode 100644 index 0000000000..5153857c2f --- /dev/null +++ b/src/USER-MISC/pair_lebedeva_z.cpp @@ -0,0 +1,435 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Zbigniew Koziol + (National Center for Nuclear Research, Poland) + e-mail: softquake at gmail dot com + Writing this was based on C code of Kolmogorov-Crespi potential + of Jaap Kroes and others. + + This is potential described in + [Lebedeva et al., Physica E, 44(6), 949-954, 2012.] +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_lebedeva_z.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 +#define DELTA 4 + +/* ---------------------------------------------------------------------- */ + +PairLebedevaZ::PairLebedevaZ(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + + // initialize element to parameter maps + nelements = 0; + elements = NULL; + nparams = maxparam = 0; + params = NULL; + elem2param = NULL; + map = NULL; + + // always compute energy offset + offset_flag = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairLebedevaZ::~PairLebedevaZ() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + memory->destroy(offset); + } + + if (elements) + for (int i = 0; i < nelements; i++) delete [] elements[i]; + delete [] elements; + memory->destroy(params); + memory->destroy(elem2param); + if (allocated) delete [] map; +} + +/* ---------------------------------------------------------------------- */ + +void PairLebedevaZ::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,der; + double rsq,r,rhosq,exp1,exp2,exp3,r6,r8; + double sumD,Ulm,fxy,fz; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + // rho^2 = r^2 - z^2 + rhosq = delx*delx + dely*dely; + rsq = rhosq + delz*delz; + + if (rsq < cutsq[itype][jtype]) { + + int iparam_ij = elem2param[map[itype]][map[jtype]]; + Param& p = params[iparam_ij]; + + r = sqrt(rsq); + r6 = rsq*rsq*rsq; + r8 = r6*rsq; + + // store exponents + exp1 = exp(-p.alpha*(r-p.z0)); + exp2 = exp(-p.lambda1*rhosq); + exp3 = exp(-p.lambda2*(delz*delz-p.z02)); + sumD = 1+p.D1*rhosq+p.D2*rhosq*rhosq; + Ulm = -p.A*p.z06/r6+ p.B*exp1+p.C*sumD*exp2*exp3; + + // derivatives + fpair = -6.0*p.A*p.z06/r8+p.B*p.alpha*exp1/r; // used for x,y,z + der = p.D1+2*p.D2*rhosq-p.lambda1*sumD; // used for x,y + fxy = fpair - 2*p.C*exp2*exp3*der; + fz = fpair + 2*p.C*p.lambda2*sumD*exp2*exp3; + + f[i][0] += delx*fxy; + f[i][1] += dely*fxy; + f[i][2] += delz*fz; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fxy; + f[j][1] -= dely*fxy; + f[j][2] -= delz*fz; + } + + if (eflag) { + evdwl = Ulm - offset[itype][jtype]; + } + + if (evflag){ + ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0, + -fxy,-fxy,-fz,delx,dely,delz); + } + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLebedevaZ::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(offset,n+1,n+1,"pair:offset"); + map = new int[atom->ntypes+1]; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLebedevaZ::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR,"Illegal pair_style command"); + if (strcmp(force->pair_style,"hybrid/overlay")!=0) + error->all(FLERR,"ERROR: requires hybrid/overlay pair_style"); + + cut_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLebedevaZ::coeff(int narg, char **arg) +{ + int i,j,n; + + if (narg != 3 + atom->ntypes) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if NULL + // nelements = # of unique elements + // elements = list of element names + + if (elements) { + for (i = 0; i < nelements; i++) delete [] elements[i]; + delete [] elements; + } + elements = new char*[atom->ntypes]; + for (i = 0; i < atom->ntypes; i++) elements[i] = NULL; + + nelements = 0; + for (i = 3; i < narg; i++) { + if (strcmp(arg[i],"NULL") == 0) { + map[i-2] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (strcmp(arg[i],elements[j]) == 0) break; + map[i-2] = j; + if (j == nelements) { + n = strlen(arg[i]) + 1; + elements[j] = new char[n]; + strcpy(elements[j],arg[i]); + nelements++; + } + } + + + read_file(arg[2]); + + double cut_one = cut_global; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLebedevaZ::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + if (offset_flag && (cut[i][j] > 0.0)) { + int iparam_ij = elem2param[map[i]][map[j]]; + Param& p = params[iparam_ij]; + offset[i][j] = -p.A*pow(p.z0/cut[i][j],6); + } else offset[i][j] = 0.0; + offset[j][i] = offset[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + read Lebedeva potential file +------------------------------------------------------------------------- */ + +void PairLebedevaZ::read_file(char *filename) +{ + int params_per_line = 12; + char **words = new char*[params_per_line+1]; + memory->sfree(params); + params = NULL; + nparams = maxparam = 0; + + // open file on proc 0 + + FILE *fp; + if (comm->me == 0) { + fp = force->open_potential(filename); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open Lebedeva potential file %s",filename); + error->one(FLERR,str); + } + } + + // read each line out of file, skipping blank lines or leading '#' + // store line of params if all 3 element tags are in element list + + int i,j,n,m,nwords,ielement,jelement; + char line[MAXLINE],*ptr; + int eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + if (nwords == 0) continue; + + // concatenate additional lines until have params_per_line words + + while (nwords < params_per_line) { + n = strlen(line); + if (comm->me == 0) { + ptr = fgets(&line[n],MAXLINE-n,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + } + + if (nwords != params_per_line) + error->all(FLERR,"Insufficient format in Lebedeva potential file"); + + // words = ptrs to all words in line + + nwords = 0; + words[nwords++] = strtok(line," \t\n\r\f"); + while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + + // ielement,jelement = 1st args + // if these 2 args are in element list, then parse this line + // else skip to next line (continue) + + for (ielement = 0; ielement < nelements; ielement++) + if (strcmp(words[0],elements[ielement]) == 0) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (strcmp(words[1],elements[jelement]) == 0) break; + if (jelement == nelements) continue; + + // load up parameter settings and error check their values + + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].A = atof(words[2]); + params[nparams].B = atof(words[3]); + params[nparams].C = atof(words[4]); + params[nparams].z0 = atof(words[5]); + params[nparams].alpha = atof(words[6]); + params[nparams].D1 = atof(words[7]); + params[nparams].D2 = atof(words[8]); + params[nparams].lambda1 = atof(words[9]); + params[nparams].lambda2 = atof(words[10]); + // S provides a convenient scaling of all energies + params[nparams].S = atof(words[11]); + + // energies in meV further scaled by S + double meV = 1.0e-3*params[nparams].S; + params[nparams].A *= meV; + params[nparams].B *= meV; + params[nparams].C *= meV; + + // precompute some quantities. That speeds up later process + params[nparams].z02 = pow(params[nparams].z0,2); + params[nparams].z06 = pow(params[nparams].z0,6); + + nparams++; + if(nparams >= pow(atom->ntypes,3)) break; + } + memory->destroy(elem2param); + memory->create(elem2param,nelements,nelements,"pair:elem2param"); + for (i = 0; i < nelements; i++) { + for (j = 0; j < nelements; j++) { + n = -1; + for (m = 0; m < nparams; m++) { + if (i == params[m].ielement && j == params[m].jelement) { + if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); + n = m; + } + } + if (n < 0) error->all(FLERR,"Potential file is missing an entry"); + elem2param[i][j] = n; + } + } + delete [] words; +} + +/* ---------------------------------------------------------------------- */ diff --git a/src/USER-MISC/pair_lebedeva_z.h b/src/USER-MISC/pair_lebedeva_z.h new file mode 100644 index 0000000000..e221087a0a --- /dev/null +++ b/src/USER-MISC/pair_lebedeva_z.h @@ -0,0 +1,83 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lebedeva/z,PairLebedevaZ) + +#else + +#ifndef LMP_PAIR_LEBEDEVA_Z_H +#define LMP_PAIR_LEBEDEVA_Z_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLebedevaZ : public Pair { + public: + PairLebedevaZ(class LAMMPS *); + virtual ~PairLebedevaZ(); + + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + + protected: + int me; + + struct Param { + double z0,A,B,C,alpha,D1,D2,lambda1,lambda2,S; + double z02,z06; + int ielement,jelement; + }; + Param *params; // parameter set for I-J interactions + char **elements; // names of unique elements + int **elem2param; // mapping from element pairs to parameters + int *map; // mapping from atom types to elements + int nelements; // # of unique elements + int nparams; // # of stored parameter sets + int maxparam; // max # of parameter sets + + double cut_global; + double **cut; + double **offset; + void read_file( char * ); + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ + diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp index 45d0da4d83..4bc2da23f8 100644 --- a/src/USER-MISC/pair_lennard_mdf.cpp +++ b/src/USER-MISC/pair_lennard_mdf.cpp @@ -389,7 +389,7 @@ double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype, void *PairLJ_AB_MDF::extract(const char *str, int &dim) { dim = 2; - if (strcmp(str,"aparm") == 0) return (void *) aparm; - if (strcmp(str,"bparm") == 0) return (void *) bparm; + if (strcmp(str,"a") == 0) return (void *) aparm; + if (strcmp(str,"b") == 0) return (void *) bparm; return NULL; } diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp index 93ef09386a..8f34e846c5 100644 --- a/src/USER-MISC/pair_srp.cpp +++ b/src/USER-MISC/pair_srp.cpp @@ -197,7 +197,7 @@ void PairSRP::compute(int eflag, int vflag) j = jlist[jj]; // enforce 1-2 exclusions - if( (sbmask(j) & exclude) ) + if ((sbmask(j) & exclude)) continue; j &= NEIGHMASK; @@ -258,8 +258,7 @@ void PairSRP::compute(int eflag, int vflag) } } } - } - else{ + } else { // using min distance option for (ii = 0; ii < inum; ii++) { @@ -275,7 +274,7 @@ void PairSRP::compute(int eflag, int vflag) j = jlist[jj]; // enforce 1-2 exclusions - if( (sbmask(j) & exclude) ) + if ((sbmask(j) & exclude)) continue; j &= NEIGHMASK; @@ -361,9 +360,9 @@ void PairSRP::settings(int narg, char **arg) cut_global = force->numeric(FLERR,arg[0]); // wildcard - if (strcmp(arg[1],"*") == 0) + if (strcmp(arg[1],"*") == 0) { btype = 0; - else { + } else { btype = force->inumeric(FLERR,arg[1]); if ((btype > atom->nbondtypes) || (btype <= 0)) error->all(FLERR,"Illegal pair_style command"); diff --git a/src/USER-MOLFILE/reader_molfile.cpp b/src/USER-MOLFILE/reader_molfile.cpp index 8e49f56d5c..bbbe65959e 100644 --- a/src/USER-MOLFILE/reader_molfile.cpp +++ b/src/USER-MOLFILE/reader_molfile.cpp @@ -197,7 +197,7 @@ void ReaderMolfile::skip() bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, int fieldinfo, int nfield, - int *fieldtype, char **fieldlabel, + int *fieldtype, char ** /* fieldlabel */, int scaleflag, int wrapflag, int &fieldflag, int &xflag, int &yflag, int &zflag) { diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp index e4c0115793..f297ef45eb 100644 --- a/src/USER-NETCDF/dump_netcdf.cpp +++ b/src/USER-NETCDF/dump_netcdf.cpp @@ -281,6 +281,9 @@ void DumpNetCDF::openfile() // get total number of atoms ntotalgr = group->count(igroup); + for (int i = 0; i < DUMP_NC_MAX_DIMS; i++) { + vector_dim[i] = -1; + } if (filewriter) { if (append_flag && !multifile && access(filecurrent, F_OK) != -1) { @@ -294,9 +297,6 @@ void DumpNetCDF::openfile() // dimensions NCERRX( nc_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR ); - NCERRX( nc_inq_dimid(ncid, NC_SPATIAL_STR, &spatial_dim), - NC_SPATIAL_STR ); - NCERRX( nc_inq_dimid(ncid, NC_VOIGT_STR, &Voigt_dim), NC_VOIGT_STR ); NCERRX( nc_inq_dimid(ncid, NC_ATOM_STR, &atom_dim), NC_ATOM_STR ); NCERRX( nc_inq_dimid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_dim), NC_CELL_SPATIAL_STR ); @@ -304,6 +304,26 @@ void DumpNetCDF::openfile() NC_CELL_ANGULAR_STR ); NCERRX( nc_inq_dimid(ncid, NC_LABEL_STR, &label_dim), NC_LABEL_STR ); + for (int i = 0; i < n_perat; i++) { + int dims = perat[i].dims; + if (vector_dim[dims] < 0) { + char dimstr[1024]; + if (dims == 3) { + strcpy(dimstr, NC_SPATIAL_STR); + } + else if (dims == 6) { + strcpy(dimstr, NC_VOIGT_STR); + } + else { + sprintf(dimstr, "vec%i", dims); + } + if (dims != 1) { + NCERRX( nc_inq_dimid(ncid, dimstr, &vector_dim[dims]), + dimstr ); + } + } + } + // default variables NCERRX( nc_inq_varid(ncid, NC_SPATIAL_STR, &spatial_var), NC_SPATIAL_STR ); @@ -320,7 +340,6 @@ void DumpNetCDF::openfile() NCERRX( nc_inq_varid(ncid, NC_CELL_ANGLES_STR, &cell_angles_var), NC_CELL_ANGLES_STR); - // variables specified in the input file for (int i = 0; i < n_perat; i++) { NCERRX( nc_inq_varid(ncid, perat[i].name, &perat[i].var), perat[i].name ); @@ -359,10 +378,6 @@ void DumpNetCDF::openfile() // dimensions NCERRX( nc_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim), NC_FRAME_STR ); - NCERRX( nc_def_dim(ncid, NC_SPATIAL_STR, 3, &spatial_dim), - NC_SPATIAL_STR ); - NCERRX( nc_def_dim(ncid, NC_VOIGT_STR, 6, &Voigt_dim), - NC_VOIGT_STR ); NCERRX( nc_def_dim(ncid, NC_ATOM_STR, ntotalgr, &atom_dim), NC_ATOM_STR ); NCERRX( nc_def_dim(ncid, NC_CELL_SPATIAL_STR, 3, &cell_spatial_dim), @@ -372,13 +387,33 @@ void DumpNetCDF::openfile() NCERRX( nc_def_dim(ncid, NC_LABEL_STR, 10, &label_dim), NC_LABEL_STR ); + for (int i = 0; i < n_perat; i++) { + int dims = perat[i].dims; + if (vector_dim[dims] < 0) { + char dimstr[1024]; + if (dims == 3) { + strcpy(dimstr, NC_SPATIAL_STR); + } + else if (dims == 6) { + strcpy(dimstr, NC_VOIGT_STR); + } + else { + sprintf(dimstr, "vec%i", dims); + } + if (dims != 1) { + NCERRX( nc_def_dim(ncid, dimstr, dims, &vector_dim[dims]), + dimstr ); + } + } + } + // default variables - dims[0] = spatial_dim; + dims[0] = vector_dim[3]; NCERRX( nc_def_var(ncid, NC_SPATIAL_STR, NC_CHAR, 1, dims, &spatial_var), NC_SPATIAL_STR ); NCERRX( nc_def_var(ncid, NC_CELL_SPATIAL_STR, NC_CHAR, 1, dims, &cell_spatial_var), NC_CELL_SPATIAL_STR ); - dims[0] = spatial_dim; + dims[0] = vector_dim[3]; dims[1] = label_dim; NCERRX( nc_def_var(ncid, NC_CELL_ANGULAR_STR, NC_CHAR, 2, dims, &cell_angular_var), NC_CELL_ANGULAR_STR ); @@ -400,7 +435,7 @@ void DumpNetCDF::openfile() // variables specified in the input file dims[0] = frame_dim; dims[1] = atom_dim; - dims[2] = spatial_dim; + dims[2] = vector_dim[3]; for (int i = 0; i < n_perat; i++) { nc_type xtype; @@ -419,53 +454,27 @@ void DumpNetCDF::openfile() if (perat[i].constant) { // this quantity will only be written once - if (perat[i].dims == 6) { - // this is a tensor in Voigt notation - dims[2] = Voigt_dim; - NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1, - &perat[i].var), perat[i].name ); - } - else if (perat[i].dims == 3) { - // this is a vector, we need to store x-, y- and z-coordinates - dims[2] = spatial_dim; - NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1, - &perat[i].var), perat[i].name ); - } - else if (perat[i].dims == 1) { + if (perat[i].dims == 1) { NCERRX( nc_def_var(ncid, perat[i].name, xtype, 1, dims+1, - &perat[i].var), perat[i].name ); + &perat[i].var), perat[i].name ); } else { - char errstr[1024]; - sprintf(errstr, "%i dimensions for '%s'. Not sure how to write " - "this to the NetCDF trajectory file.", perat[i].dims, - perat[i].name); - error->all(FLERR,errstr); + // this is a vector + dims[1] = vector_dim[perat[i].dims]; + NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims+1, + &perat[i].var), perat[i].name ); } } else { - if (perat[i].dims == 6) { - // this is a tensor in Voigt notation - dims[2] = Voigt_dim; - NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims, - &perat[i].var), perat[i].name ); - } - else if (perat[i].dims == 3) { - // this is a vector, we need to store x-, y- and z-coordinates - dims[2] = spatial_dim; - NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims, - &perat[i].var), perat[i].name ); - } - else if (perat[i].dims == 1) { + if (perat[i].dims == 1) { NCERRX( nc_def_var(ncid, perat[i].name, xtype, 2, dims, &perat[i].var), perat[i].name ); } else { - char errstr[1024]; - sprintf(errstr, "%i dimensions for '%s'. Not sure how to write " - "this to the NetCDF trajectory file.", perat[i].dims, - perat[i].name); - error->all(FLERR,errstr); + // this is a vector + dims[2] = vector_dim[perat[i].dims]; + NCERRX( nc_def_var(ncid, perat[i].name, xtype, 3, dims, + &perat[i].var), perat[i].name ); } } } diff --git a/src/USER-NETCDF/dump_netcdf.h b/src/USER-NETCDF/dump_netcdf.h index f97fd58409..f74e95be38 100644 --- a/src/USER-NETCDF/dump_netcdf.h +++ b/src/USER-NETCDF/dump_netcdf.h @@ -72,8 +72,7 @@ class DumpNetCDF : public DumpCustom { int ncid; int frame_dim; - int spatial_dim; - int Voigt_dim; + int vector_dim[DUMP_NC_MAX_DIMS]; int atom_dim; int cell_spatial_dim; int cell_angular_dim; diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.cpp b/src/USER-NETCDF/dump_netcdf_mpiio.cpp index 733fae10f3..026a6eaa3a 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.cpp +++ b/src/USER-NETCDF/dump_netcdf_mpiio.cpp @@ -278,6 +278,9 @@ void DumpNetCDFMPIIO::openfile() // get total number of atoms ntotalgr = group->count(igroup); + for (int i = 0; i < DUMP_NC_MPIIO_MAX_DIMS; i++) { + vector_dim[i] = -1; + } if (append_flag && !multifile && access(filecurrent, F_OK) != -1) { // Fixme! Perform checks if dimensions and variables conform with @@ -294,9 +297,6 @@ void DumpNetCDFMPIIO::openfile() // dimensions NCERRX( ncmpi_inq_dimid(ncid, NC_FRAME_STR, &frame_dim), NC_FRAME_STR ); - NCERRX( ncmpi_inq_dimid(ncid, NC_SPATIAL_STR, &spatial_dim), - NC_SPATIAL_STR ); - NCERRX( ncmpi_inq_dimid(ncid, NC_VOIGT_STR, &Voigt_dim), NC_VOIGT_STR ); NCERRX( ncmpi_inq_dimid(ncid, NC_ATOM_STR, &atom_dim), NC_ATOM_STR ); NCERRX( ncmpi_inq_dimid(ncid, NC_CELL_SPATIAL_STR, &cell_spatial_dim), NC_CELL_SPATIAL_STR ); @@ -304,6 +304,26 @@ void DumpNetCDFMPIIO::openfile() NC_CELL_ANGULAR_STR ); NCERRX( ncmpi_inq_dimid(ncid, NC_LABEL_STR, &label_dim), NC_LABEL_STR ); + for (int i = 0; i < n_perat; i++) { + int dims = perat[i].dims; + if (vector_dim[dims] < 0) { + char dimstr[1024]; + if (dims == 3) { + strcpy(dimstr, NC_SPATIAL_STR); + } + else if (dims == 6) { + strcpy(dimstr, NC_VOIGT_STR); + } + else { + sprintf(dimstr, "vec%i", dims); + } + if (dims != 1) { + NCERRX( ncmpi_inq_dimid(ncid, dimstr, &vector_dim[dims]), + dimstr ); + } + } + } + // default variables NCERRX( ncmpi_inq_varid(ncid, NC_SPATIAL_STR, &spatial_var), NC_SPATIAL_STR ); @@ -358,10 +378,6 @@ void DumpNetCDFMPIIO::openfile() // dimensions NCERRX( ncmpi_def_dim(ncid, NC_FRAME_STR, NC_UNLIMITED, &frame_dim), NC_FRAME_STR ); - NCERRX( ncmpi_def_dim(ncid, NC_SPATIAL_STR, 3, &spatial_dim), - NC_SPATIAL_STR ); - NCERRX( ncmpi_def_dim(ncid, NC_VOIGT_STR, 6, &Voigt_dim), - NC_VOIGT_STR ); NCERRX( ncmpi_def_dim(ncid, NC_ATOM_STR, ntotalgr, &atom_dim), NC_ATOM_STR ); NCERRX( ncmpi_def_dim(ncid, NC_CELL_SPATIAL_STR, 3, &cell_spatial_dim), @@ -371,13 +387,33 @@ void DumpNetCDFMPIIO::openfile() NCERRX( ncmpi_def_dim(ncid, NC_LABEL_STR, 10, &label_dim), NC_LABEL_STR ); + for (int i = 0; i < n_perat; i++) { + int dims = perat[i].dims; + if (vector_dim[dims] < 0) { + char dimstr[1024]; + if (dims == 3) { + strcpy(dimstr, NC_SPATIAL_STR); + } + else if (dims == 6) { + strcpy(dimstr, NC_VOIGT_STR); + } + else { + sprintf(dimstr, "vec%i", dims); + } + if (dims != 1) { + NCERRX( ncmpi_def_dim(ncid, dimstr, dims, &vector_dim[dims]), + dimstr ); + } + } + } + // default variables - dims[0] = spatial_dim; + dims[0] = vector_dim[3]; NCERRX( ncmpi_def_var(ncid, NC_SPATIAL_STR, NC_CHAR, 1, dims, &spatial_var), NC_SPATIAL_STR ); NCERRX( ncmpi_def_var(ncid, NC_CELL_SPATIAL_STR, NC_CHAR, 1, dims, &cell_spatial_var), NC_CELL_SPATIAL_STR ); - dims[0] = spatial_dim; + dims[0] = vector_dim[3]; dims[1] = label_dim; NCERRX( ncmpi_def_var(ncid, NC_CELL_ANGULAR_STR, NC_CHAR, 2, dims, &cell_angular_var), NC_CELL_ANGULAR_STR ); @@ -399,7 +435,7 @@ void DumpNetCDFMPIIO::openfile() // variables specified in the input file dims[0] = frame_dim; dims[1] = atom_dim; - dims[2] = spatial_dim; + dims[2] = vector_dim[3]; for (int i = 0; i < n_perat; i++) { nc_type xtype; @@ -416,28 +452,15 @@ void DumpNetCDFMPIIO::openfile() xtype = NC_FLOAT; } - if (perat[i].dims == 6) { - // this is a tensor in Voigt notation - dims[2] = Voigt_dim; - NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 3, dims, - &perat[i].var), perat[i].name ); - } - else if (perat[i].dims == 3) { - // this is a vector, we need to store x-, y- and z-coordinates - dims[2] = spatial_dim; - NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 3, dims, - &perat[i].var), perat[i].name ); - } - else if (perat[i].dims == 1) { + if (perat[i].dims == 1) { NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 2, dims, &perat[i].var), perat[i].name ); } else { - char errstr[1024]; - sprintf(errstr, "%i dimensions for '%s'. Not sure how to write " - "this to the NetCDF trajectory file.", perat[i].dims, - perat[i].name); - error->all(FLERR,errstr); + // this is a vector + dims[2] = vector_dim[perat[i].dims]; + NCERRX( ncmpi_def_var(ncid, perat[i].name, xtype, 3, dims, + &perat[i].var), perat[i].name ); } } diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.h b/src/USER-NETCDF/dump_netcdf_mpiio.h index 330fa46c04..98ccb87927 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.h +++ b/src/USER-NETCDF/dump_netcdf_mpiio.h @@ -71,8 +71,7 @@ class DumpNetCDFMPIIO : public DumpCustom { int ncid; int frame_dim; - int spatial_dim; - int Voigt_dim; + int vector_dim[DUMP_NC_MPIIO_MAX_DIMS]; int atom_dim; int cell_spatial_dim; int cell_angular_dim; diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/USER-OMP/fix_gravity_omp.cpp index ef1a07aa5a..eae918ec52 100644 --- a/src/USER-OMP/fix_gravity_omp.cpp +++ b/src/USER-OMP/fix_gravity_omp.cpp @@ -42,7 +42,7 @@ FixGravityOMP::FixGravityOMP(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ -void FixGravityOMP::post_force(int vflag) +void FixGravityOMP::post_force(int /* vflag */) { // update gravity due to variables @@ -106,7 +106,7 @@ void FixGravityOMP::post_force(int vflag) /* ---------------------------------------------------------------------- */ -void FixGravityOMP::post_force_respa(int vflag, int ilevel, int iloop) +void FixGravityOMP::post_force_respa(int vflag, int ilevel, int /* iloop */) { if (ilevel == ilevel_respa) post_force(vflag); } diff --git a/src/USER-OMP/fix_nve_omp.cpp b/src/USER-OMP/fix_nve_omp.cpp index 9e132aa539..c61ad7155c 100644 --- a/src/USER-OMP/fix_nve_omp.cpp +++ b/src/USER-OMP/fix_nve_omp.cpp @@ -29,7 +29,7 @@ FixNVEOMP::FixNVEOMP(LAMMPS *lmp, int narg, char **arg) : allow for both per-type and per-atom mass ------------------------------------------------------------------------- */ -void FixNVEOMP::initial_integrate(int vflag) +void FixNVEOMP::initial_integrate(int /* vflag */) { // update v and x of atoms in group diff --git a/src/USER-OMP/fix_nve_sphere_omp.cpp b/src/USER-OMP/fix_nve_sphere_omp.cpp index dd13e58d7c..2286120bee 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.cpp +++ b/src/USER-OMP/fix_nve_sphere_omp.cpp @@ -37,7 +37,7 @@ enum{NODLM,DLM}; /* ---------------------------------------------------------------------- */ -void FixNVESphereOMP::initial_integrate(int vflag) +void FixNVESphereOMP::initial_integrate(int /* vflag */) { double * const * const x = atom->x; double * const * const v = atom->v; diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp index 6ef1188d53..e439647c12 100644 --- a/src/USER-OMP/fix_nvt_sllod_omp.cpp +++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp @@ -82,7 +82,7 @@ void FixNVTSllodOMP::init() int i; for (i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"deform") == 0) { + if (strncmp(modify->fix[i]->style,"deform",6) == 0) { if (((FixDeform *) modify->fix[i])->remapflag != Domain::V_REMAP) error->all(FLERR,"Using fix nvt/sllod/omp with inconsistent fix " "deform remap option"); diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp index b898fe3fe4..2f0a90a790 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.cpp +++ b/src/USER-OMP/fix_qeq_comb_omp.cpp @@ -73,7 +73,7 @@ void FixQEQCombOMP::init() /* ---------------------------------------------------------------------- */ -void FixQEQCombOMP::post_force(int vflag) +void FixQEQCombOMP::post_force(int /* vflag */) { int i,ii,iloop,loopmax,inum,*ilist; double heatpq,qmass,dtq,dtq2; diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp index a9ffb32d90..45da91305d 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.cpp +++ b/src/USER-OMP/fix_qeq_reax_omp.cpp @@ -275,7 +275,7 @@ void FixQEqReaxOMP::init_storage() /* ---------------------------------------------------------------------- */ -void FixQEqReaxOMP::pre_force(int vflag) +void FixQEqReaxOMP::pre_force(int /* vflag */) { #ifdef OMP_TIMING diff --git a/src/USER-OMP/hack_openmp_for_pgi.sh b/src/USER-OMP/hack_openmp_for_pgi.sh deleted file mode 100755 index a076fd1fcb..0000000000 --- a/src/USER-OMP/hack_openmp_for_pgi.sh +++ /dev/null @@ -1,8 +0,0 @@ -#!/bin/sh - -for f in *.h *.cpp -do \ - sed -e '/#pragma omp/s/^\(.*default\)(none)\(.*\)$/\1(shared)\2/' \ - -e '/#pragma omp/s/shared([a-z0-9,_]\+)//' \ - -i.bak $f -done diff --git a/src/USER-OMP/hack_openmp_for_pgi_gcc9.sh b/src/USER-OMP/hack_openmp_for_pgi_gcc9.sh new file mode 100755 index 0000000000..6f9f30cedd --- /dev/null +++ b/src/USER-OMP/hack_openmp_for_pgi_gcc9.sh @@ -0,0 +1,12 @@ +#!/bin/sh + +# convert default(none) directives for OpenMP pragmas to default(shared) and remove shared() directive +# this allows compiling OpenMP pragmas in LAMMPS with compilers that don't support default(none) properly +# or require backward incompatible OpenMP 4 and OpenMP 5 semantics + +for f in *.h *.cpp +do \ + sed -e '/#pragma omp/s/^\(.*default\)(none)\(.*\)$/\1(shared)\2/' \ + -e '/#pragma omp/s/shared([a-z0-9,_]\+)//' \ + -i.bak $f +done diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/USER-OMP/improper_fourier_omp.cpp index aed04003a5..77dd36b64f 100644 --- a/src/USER-OMP/improper_fourier_omp.cpp +++ b/src/USER-OMP/improper_fourier_omp.cpp @@ -239,17 +239,17 @@ void ImproperFourierOMP::add1_thr(const int i1,const int i2, dahy = ary-c*hry; dahz = arz-c*hrz; - f2[0] = (dhay*vb1z - dhaz*vb1y)*rar; - f2[1] = (dhaz*vb1x - dhax*vb1z)*rar; - f2[2] = (dhax*vb1y - dhay*vb1x)*rar; + f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a; + f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a; + f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a; - f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar; - f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar; - f3[2] = (-dhax*vb2y + dhay*vb2x)*rar; + f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a; + f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a; + f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a; - f4[0] = dahx*rhr; - f4[1] = dahy*rhr; - f4[2] = dahz*rhr; + f4[0] = dahx*rhr*a; + f4[1] = dahy*rhr*a; + f4[2] = dahz*rhr*a; f1[0] = -(f2[0] + f3[0] + f4[0]); f1[1] = -(f2[1] + f3[1] + f4[1]); @@ -258,30 +258,31 @@ void ImproperFourierOMP::add1_thr(const int i1,const int i2, // apply force to each of 4 atoms if (NEWTON_BOND || i1 < nlocal) { - f[i1][0] += f1[0]*a; - f[i1][1] += f1[1]*a; - f[i1][2] += f1[2]*a; + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; } if (NEWTON_BOND || i2 < nlocal) { - f[i2][0] += f3[0]*a; - f[i2][1] += f3[1]*a; - f[i2][2] += f3[2]*a; + f[i2][0] += f3[0]; + f[i2][1] += f3[1]; + f[i2][2] += f3[2]; } if (NEWTON_BOND || i3 < nlocal) { - f[i3][0] += f2[0]*a; - f[i3][1] += f2[1]*a; - f[i3][2] += f2[2]*a; + f[i3][0] += f2[0]; + f[i3][1] += f2[1]; + f[i3][2] += f2[2]; } if (NEWTON_BOND || i4 < nlocal) { - f[i4][0] += f4[0]*a; - f[i4][1] += f4[1]*a; - f[i4][2] += f4[2]*a; + f[i4][0] += f4[0]; + f[i4][1] += f4[1]; + f[i4][2] += f4[2]; } if (EVFLAG) - ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4, - vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr); + ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f2,f4, + -vb1x,-vb1y,-vb1z,vb2x-vb1x,vb2y-vb1y,vb2z-vb1z,vb3x-vb2x,vb3y-vb2y,vb3z-vb2z,thr); + } diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp index dc11f24a4d..69d41176c6 100644 --- a/src/USER-OMP/improper_umbrella_omp.cpp +++ b/src/USER-OMP/improper_umbrella_omp.cpp @@ -212,17 +212,17 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr) dahy = ary-c*hry; dahz = arz-c*hrz; - f2[0] = (dhay*vb1z - dhaz*vb1y)*rar; - f2[1] = (dhaz*vb1x - dhax*vb1z)*rar; - f2[2] = (dhax*vb1y - dhay*vb1x)*rar; + f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a; + f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a; + f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a; - f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar; - f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar; - f3[2] = (-dhax*vb2y + dhay*vb2x)*rar; + f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a; + f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a; + f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a; - f4[0] = dahx*rhr; - f4[1] = dahy*rhr; - f4[2] = dahz*rhr; + f4[0] = dahx*rhr*a; + f4[1] = dahy*rhr*a; + f4[2] = dahz*rhr*a; f1[0] = -(f2[0] + f3[0] + f4[0]); f1[1] = -(f2[1] + f3[1] + f4[1]); @@ -231,27 +231,27 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr) // apply force to each of 4 atoms if (NEWTON_BOND || i1 < nlocal) { - f[i1].x += f1[0]*a; - f[i1].y += f1[1]*a; - f[i1].z += f1[2]*a; + f[i1].x += f1[0]; + f[i1].y += f1[1]; + f[i1].z += f1[2]; } if (NEWTON_BOND || i2 < nlocal) { - f[i2].x += f3[0]*a; - f[i2].y += f3[1]*a; - f[i2].z += f3[2]*a; + f[i2].x += f3[0]; + f[i2].y += f3[1]; + f[i2].z += f3[2]; } if (NEWTON_BOND || i3 < nlocal) { - f[i3].x += f2[0]*a; - f[i3].y += f2[1]*a; - f[i3].z += f2[2]*a; + f[i3].x += f2[0]; + f[i3].y += f2[1]; + f[i3].z += f2[2]; } if (NEWTON_BOND || i4 < nlocal) { - f[i4].x += f4[0]*a; - f[i4].y += f4[1]*a; - f[i4].z += f4[2]*a; + f[i4].x += f4[0]; + f[i4].y += f4[1]; + f[i4].z += f4[2]; } if (EVFLAG) { @@ -270,7 +270,7 @@ void ImproperUmbrellaOMP::eval(int nfrom, int nto, ThrData * const thr) vb3y = x[i4].y - x[i3].y; vb3z = x[i4].z - x[i3].z; - ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4, + ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f2,f4, vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr); } } diff --git a/src/USER-OMP/pair_airebo_omp.cpp b/src/USER-OMP/pair_airebo_omp.cpp index 8decda7cab..ec5c02d727 100644 --- a/src/USER-OMP/pair_airebo_omp.cpp +++ b/src/USER-OMP/pair_airebo_omp.cpp @@ -1869,7 +1869,7 @@ there probably also need to be performed here. */ -double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij_mod[3], double rijmag_mod, +double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double /* rij_mod */[3], double rijmag_mod, double VA, double rij[3], double rijmag, int vflag_atom, ThrData * const thr) { diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index 7a42ef9054..63beb61be6 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -205,7 +205,7 @@ void PairReaxCOMP::compute(int eflag, int vflag) system->big_box.box_norms[0] = 0; system->big_box.box_norms[1] = 0; system->big_box.box_norms[2] = 0; - if( comm->me == 0 ) t_start = MPI_Wtime(); + if (comm->me == 0 ) t_start = MPI_Wtime(); // setup data structures setup(); @@ -218,7 +218,7 @@ void PairReaxCOMP::compute(int eflag, int vflag) write_reax_lists(); // timing for filling in the reax lists - if( comm->me == 0 ) { + if (comm->me == 0) { t_end = MPI_Wtime(); data->timing.nbrs = t_end - t_start; } diff --git a/src/USER-OMP/pair_rebo_omp.cpp b/src/USER-OMP/pair_rebo_omp.cpp index 9a1ce8e11b..2b58b45b53 100644 --- a/src/USER-OMP/pair_rebo_omp.cpp +++ b/src/USER-OMP/pair_rebo_omp.cpp @@ -24,7 +24,7 @@ PairREBOOMP::PairREBOOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) {} global settings ------------------------------------------------------------------------- */ -void PairREBOOMP::settings(int narg, char **arg) +void PairREBOOMP::settings(int narg, char ** /* arg */) { if (narg != 0) error->all(FLERR,"Illegal pair_style command"); diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp index 12186c2645..33780f5e3f 100644 --- a/src/USER-OMP/reaxc_bond_orders_omp.cpp +++ b/src/USER-OMP/reaxc_bond_orders_omp.cpp @@ -113,7 +113,7 @@ void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj, rvec_Add(workspace->forceReduction[reductionOffset+i],temp ); - if( system->pair_ptr->vflag_atom) { + if (system->pair_ptr->vflag_atom) { rvec_Scale(fi_tmp, -1.0, temp); rvec_ScaledSum( delij, 1., system->my_atoms[i].x,-1., system->my_atoms[j].x ); @@ -147,7 +147,7 @@ void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj, rvec_Add(workspace->forceReduction[reductionOffset+j],temp ); - if( system->pair_ptr->vflag_atom) { + if (system->pair_ptr->vflag_atom) { rvec_Scale(fj_tmp, -1.0, temp); rvec_ScaledSum( delji, 1., system->my_atoms[j].x,-1., system->my_atoms[i].x ); @@ -171,7 +171,7 @@ void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj, rvec_Add(workspace->forceReduction[reductionOffset+k],temp ); - if( system->pair_ptr->vflag_atom ) { + if (system->pair_ptr->vflag_atom) { rvec_Scale(fk_tmp, -1.0, temp); rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); @@ -201,7 +201,7 @@ void Add_dBond_to_ForcesOMP( reax_system *system, int i, int pj, rvec_Add(workspace->forceReduction[reductionOffset+k],temp ); - if( system->pair_ptr->vflag_atom ) { + if (system->pair_ptr->vflag_atom) { rvec_Scale(fk_tmp, -1.0, temp); rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); @@ -313,7 +313,7 @@ void Add_dBond_to_Forces_NPTOMP( reax_system *system, int i, int pj, rvec_Add(workspace->forceReduction[reductionOffset+k],temp ); /* pressure */ - if( k != i ) { + if (k != i) { ivec_Sum( rel_box, nbr_k->rel_box, nbr_j->rel_box ); //rel_box(k, i) rvec_iMultiply( ext_press, rel_box, temp ); rvec_Add( workspace->my_ext_pressReduction[tid], ext_press ); @@ -490,10 +490,10 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data if(type_j < 0) continue; bo_ij = &( bonds->select.bond_list[pj].bo_data ); - if( i < j || workspace->bond_mark[j] > 3) { + if (i < j || workspace->bond_mark[j] > 3) { twbp = &( system->reax_param.tbp[type_i][type_j] ); - if( twbp->ovc < 0.001 && twbp->v13cor < 0.001 ) { + if (twbp->ovc < 0.001 && twbp->v13cor < 0.001) { bo_ij->C1dbo = 1.000000; bo_ij->C2dbo = 0.000000; bo_ij->C3dbo = 0.000000; @@ -515,7 +515,7 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data Deltap_boc_j = workspace->Deltap_boc[j]; /* on page 1 */ - if( twbp->ovc >= 0.001 ) { + if (twbp->ovc >= 0.001) { /* Correction for overcoordination */ exp_p1i = exp( -p_boc1 * Deltap_i ); exp_p2i = exp( -p_boc2 * Deltap_i ); @@ -556,7 +556,7 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data Cf1_ij = Cf1_ji = 0.0; } - if( twbp->v13cor >= 0.001 ) { + if (twbp->v13cor >= 0.001) { /* Correction for 1-3 bond orders */ exp_f4 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) - Deltap_boc_i) * twbp->p_boc3 + twbp->p_boc5); @@ -607,13 +607,13 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data } /* neglect bonds that are < 1e-10 */ - if( bo_ij->BO < 1e-10 ) + if (bo_ij->BO < 1e-10) bo_ij->BO = 0.0; - if( bo_ij->BO_s < 1e-10 ) + if (bo_ij->BO_s < 1e-10) bo_ij->BO_s = 0.0; - if( bo_ij->BO_pi < 1e-10 ) + if (bo_ij->BO_pi < 1e-10) bo_ij->BO_pi = 0.0; - if( bo_ij->BO_pi2 < 1e-10 ) + if (bo_ij->BO_pi2 < 1e-10) bo_ij->BO_pi2 = 0.0; workspace->total_bond_order[i] += bo_ij->BO; //now keeps total_BO @@ -654,7 +654,7 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data type_j = system->my_atoms[j].type; if(type_j < 0) continue; - if( i < j || workspace->bond_mark[j] > 3) { + if (i < j || workspace->bond_mark[j] > 3) { // Computed in previous for-loop } else { /* We only need to update bond orders from bo_ji @@ -705,7 +705,7 @@ void BOOMP( reax_system *system, control_params * /* control */, simulation_data workspace->Clp[j] = 2.0 * p_lp1 * explp1 * (2.0 + workspace->vlpex[j]); workspace->dDelta_lp[j] = workspace->Clp[j]; - if( sbp_j->mass > 21.0 ) { + if (sbp_j->mass > 21.0) { workspace->nlp_temp[j] = 0.5 * (sbp_j->valency_e - sbp_j->valency); workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j]; workspace->dDelta_lp_temp[j] = 0.; diff --git a/src/USER-OMP/reaxc_bonds_omp.cpp b/src/USER-OMP/reaxc_bonds_omp.cpp index c7f7e8f853..5160c6f55d 100644 --- a/src/USER-OMP/reaxc_bonds_omp.cpp +++ b/src/USER-OMP/reaxc_bonds_omp.cpp @@ -99,9 +99,9 @@ void BondsOMP( reax_system *system, control_params * /* control */, for (pj = start_i; pj < end_i; ++pj) { j = bonds->select.bond_list[pj].nbr; - if( system->my_atoms[i].orig_id > system->my_atoms[j].orig_id ) continue; + if (system->my_atoms[i].orig_id > system->my_atoms[j].orig_id) continue; - if( system->my_atoms[i].orig_id == system->my_atoms[j].orig_id ) { + if (system->my_atoms[i].orig_id == system->my_atoms[j].orig_id) { if (system->my_atoms[j].x[2] < system->my_atoms[i].x[2]) continue; if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] && system->my_atoms[j].x[1] < system->my_atoms[i].x[1]) continue; diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp index 9cd0130516..80741a46a8 100644 --- a/src/USER-OMP/reaxc_forces_omp.cpp +++ b/src/USER-OMP/reaxc_forces_omp.cpp @@ -64,7 +64,7 @@ void Init_Force_FunctionsOMP( control_params *control ) Interaction_Functions[2] = Atom_EnergyOMP; //Dummy_Interaction; Interaction_Functions[3] = Valence_AnglesOMP; //Dummy_Interaction; Interaction_Functions[4] = Torsion_AnglesOMP; //Dummy_Interaction; - if( control->hbond_cut > 0 ) + if (control->hbond_cut > 0) Interaction_Functions[5] = Hydrogen_BondsOMP; else Interaction_Functions[5] = Dummy_Interaction; Interaction_Functions[6] = Dummy_Interaction; //empty @@ -113,7 +113,7 @@ void Compute_NonBonded_ForcesOMP( reax_system *system, control_params *control, startTimeBase = MPI_Wtime(); #endif - if( control->tabulate == 0 ) + if (control->tabulate == 0) vdW_Coulomb_Energy_OMP( system, control, data, workspace, lists, out_control ); else @@ -275,7 +275,7 @@ void Validate_ListsOMP( reax_system *system, storage * /*workspace */, reax_list { /* bond list */ - if( N > 0 ) { + if (N > 0) { bonds = *lists + BONDS; #if defined(_OPENMP) @@ -284,11 +284,11 @@ void Validate_ListsOMP( reax_system *system, storage * /*workspace */, reax_list for( i = 0; i < N; ++i ) { system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS); - if( i < N-1 ) + if (i < N-1) comp = Start_Index(i+1, bonds); else comp = bonds->num_intrs; - if( End_Index(i, bonds) > comp ) { + if (End_Index(i, bonds) > comp) { fprintf( stderr, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n", step, i, End_Index(i,bonds), comp ); MPI_Abort( comm, INSUFFICIENT_MEMORY ); @@ -298,7 +298,7 @@ void Validate_ListsOMP( reax_system *system, storage * /*workspace */, reax_list /* hbonds list */ - if( numH > 0 ) { + if (numH > 0) { hbonds = *lists + HBONDS; #if defined(_OPENMP) @@ -306,15 +306,15 @@ void Validate_ListsOMP( reax_system *system, storage * /*workspace */, reax_list #endif for( i = 0; i < n; ++i ) { Hindex = system->my_atoms[i].Hindex; - if( Hindex > -1 ) { + if (Hindex > -1) { system->my_atoms[i].num_hbonds = (int)(MAX( Num_Entries(Hindex, hbonds)*saferzone, MIN_HBONDS )); - if( Hindex < numH-1 ) + if (Hindex < numH-1) comp = Start_Index(Hindex+1, hbonds); else comp = hbonds->num_intrs; - if( End_Index(Hindex, hbonds) > comp ) { + if (End_Index(Hindex, hbonds) > comp) { fprintf(stderr,"step%d-hbondchk failed: H=%d end(H)=%d str(H+1)=%d\n", step, Hindex, End_Index(Hindex,hbonds), comp ); MPI_Abort( comm, INSUFFICIENT_MEMORY ); @@ -402,7 +402,7 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, // #pragma omp critical // { // btop_i = End_Index(i, bonds); -// if( BOp(workspace, bonds, control->bo_cut, i, btop_i, nbr_pj, sbp_i, sbp_j, twbp) ) { +// if (BOp(workspace, bonds, control->bo_cut, i, btop_i, nbr_pj, sbp_i, sbp_j, twbp)) { // num_bonds++; // btop_i++; // Set_End_Index(i, btop_i, bonds); @@ -418,19 +418,19 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, double BO, BO_s, BO_pi, BO_pi2; double bo_cut = control->bo_cut; - if( sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0 ) { + if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) { C12 = twbp->p_bo1 * pow( nbr_pj->d / twbp->r_s, twbp->p_bo2 ); BO_s = (1.0 + bo_cut) * exp( C12 ); } else BO_s = C12 = 0.0; - if( sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0 ) { + if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) { C34 = twbp->p_bo3 * pow( nbr_pj->d / twbp->r_p, twbp->p_bo4 ); BO_pi = exp( C34 ); } else BO_pi = C34 = 0.0; - if( sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0 ) { + if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) { C56 = twbp->p_bo5 * pow( nbr_pj->d / twbp->r_pp, twbp->p_bo6 ); BO_pi2= exp( C56 ); } diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp index 85380efd89..7acf26262e 100644 --- a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp +++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp @@ -110,7 +110,7 @@ void Hydrogen_BondsOMP( reax_system *system, control_params *control, // for( j = 0; j < system->n; ++j ) for( j = ifrom; j < ito; ++j ) { /* j has to be of type H */ - if( system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1 ) { + if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) { /*set j's variables */ type_j = system->my_atoms[j].type; start_j = Start_Index(j, bonds); @@ -146,7 +146,7 @@ void Hydrogen_BondsOMP( reax_system *system, control_params *control, pbond_ij = &( bonds->select.bond_list[pi] ); i = pbond_ij->nbr; - if( system->my_atoms[i].orig_id != system->my_atoms[k].orig_id ) { + if (system->my_atoms[i].orig_id != system->my_atoms[k].orig_id) { bo_ij = &(pbond_ij->bo_data); type_i = system->my_atoms[i].type; if(type_i < 0) continue; @@ -179,7 +179,7 @@ void Hydrogen_BondsOMP( reax_system *system, control_params *control, /* hydrogen bond forces */ bo_ij->Cdbo += CEhb1; // dbo term - if( control->virial == 0 ) { + if (control->virial == 0) { // dcos terms rvec_ScaledAdd(workspace->forceReduction[reductionOffset+i], +CEhb2, dcos_theta_di ); rvec_ScaledAdd(workspace->forceReduction[reductionOffset+j], +CEhb2, dcos_theta_dj ); diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp index f4368e59c9..bd15b3b9df 100644 --- a/src/USER-OMP/reaxc_init_md_omp.cpp +++ b/src/USER-OMP/reaxc_init_md_omp.cpp @@ -65,7 +65,7 @@ int Init_ListsOMP( reax_system *system, control_params *control, Estimate_Storages( system, control, lists, &Htop, hb_top, bond_top, &num_3body, comm ); - if( control->hbond_cut > 0 ) { + if (control->hbond_cut > 0) { /* init H indexes */ total_hbonds = 0; for( i = 0; i < system->n; ++i ) { @@ -127,7 +127,7 @@ void InitializeOMP( reax_system *system, control_params *control, char msg[MAX_STR]; - if( Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE ) { + if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) { fprintf( stderr, "p%d: init_mpi_datatypes: could not create datatypes\n", system->my_rank ); fprintf( stderr, "p%d: mpi_data couldn't be initialized! terminating.\n", @@ -135,22 +135,22 @@ void InitializeOMP( reax_system *system, control_params *control, MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( Init_System(system, control, msg) == FAILURE ){ + if (Init_System(system, control, msg) == FAILURE) { fprintf( stderr, "p%d: %s\n", system->my_rank, msg ); fprintf( stderr, "p%d: system could not be initialized! terminating.\n", system->my_rank ); MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( Init_Simulation_Data( system, control, data, msg ) == FAILURE ) { + if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) { fprintf( stderr, "p%d: %s\n", system->my_rank, msg ); fprintf( stderr, "p%d: sim_data couldn't be initialized! terminating.\n", system->my_rank ); MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( Init_Workspace( system, control, workspace, mpi_data->world, msg ) == - FAILURE ) { + if (Init_Workspace( system, control, workspace, mpi_data->world, msg ) == + FAILURE) { fprintf( stderr, "p%d:init_workspace: not enough memory\n", system->my_rank ); fprintf( stderr, "p%d:workspace couldn't be initialized! terminating.\n", @@ -158,23 +158,23 @@ void InitializeOMP( reax_system *system, control_params *control, MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) == - FAILURE ) { + if (Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) == + FAILURE) { fprintf( stderr, "p%d: %s\n", system->my_rank, msg ); fprintf( stderr, "p%d: system could not be initialized! terminating.\n", system->my_rank ); MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) { + if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) { fprintf( stderr, "p%d: %s\n", system->my_rank, msg ); fprintf( stderr, "p%d: could not open output files! terminating...\n", system->my_rank ); MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( control->tabulate ) { - if( Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE ) { + if (control->tabulate) { + if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) { fprintf( stderr, "p%d: %s\n", system->my_rank, msg ); fprintf( stderr, "p%d: couldn't create lookup table! terminating.\n", system->my_rank ); diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp index 635e22b8f9..7552e7a733 100644 --- a/src/USER-OMP/reaxc_multi_body_omp.cpp +++ b/src/USER-OMP/reaxc_multi_body_omp.cpp @@ -128,24 +128,24 @@ void Atom_EnergyOMP( reax_system *system, control_params * /* control */, if(numbonds > 0) workspace->CdDelta[i] += CElp; // lp - 1st term /* tally into per-atom energy */ - if( system->pair_ptr->evflag) + if (system->pair_ptr->evflag) pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, i, system->n, 1, e_lp, 0.0, 0.0, 0.0, 0.0, 0.0, thr); /* correction for C2 */ - if( p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C") ) + if (p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C")) for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj ) { j = bonds->select.bond_list[pj].nbr; type_j = system->my_atoms[j].type; if(type_j < 0) continue; - if( !strcmp( system->reax_param.sbp[type_j].name, "C" ) ) { + if (!strcmp( system->reax_param.sbp[type_j].name, "C" )) { twbp = &( system->reax_param.tbp[type_i][type_j]); bo_ij = &( bonds->select.bond_list[pj].bo_data ); Di = workspace->Delta[i]; vov3 = bo_ij->BO - Di - 0.040*pow(Di, 4.); - if( vov3 > 3. ) { + if (vov3 > 3.) { total_Elp += e_lph = p_lp3 * SQR(vov3-3.0); deahu2dbo = 2.*p_lp3*(vov3 - 3.); @@ -155,7 +155,7 @@ void Atom_EnergyOMP( reax_system *system, control_params * /* control */, workspace->CdDelta[i] += deahu2dsbo; /* tally into per-atom energy */ - if( system->pair_ptr->evflag) + if (system->pair_ptr->evflag) pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, i, j, system->n, 1, e_lph, 0.0, 0.0, 0.0, 0.0, 0.0, thr); } @@ -172,7 +172,7 @@ void Atom_EnergyOMP( reax_system *system, control_params * /* control */, sbp_i = &(system->reax_param.sbp[ type_i ]); /* over-coordination energy */ - if( sbp_i->mass > 21.0 ) + if (sbp_i->mass > 21.0) dfvl = 0.0; else dfvl = 1.0; // only for 1st-row elements diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/USER-OMP/reaxc_nonbonded_omp.cpp index 9ad238f79c..41b1474791 100644 --- a/src/USER-OMP/reaxc_nonbonded_omp.cpp +++ b/src/USER-OMP/reaxc_nonbonded_omp.cpp @@ -162,7 +162,7 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control, CEvd = dTap * e_vdW - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; } - else{ // no shielding + else { // no shielding exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); @@ -208,7 +208,7 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control, ( dTap - Tap * r_ij / dr3gamij_1 ) / dr3gamij_3; /* tally into per-atom energy */ - if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { + if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { pe_vdw = Tap * (e_vdW + e_core + e_lg); rvec_ScaledSum( delij, 1., system->my_atoms[i].x, -1., system->my_atoms[j].x ); @@ -218,12 +218,11 @@ void vdW_Coulomb_Energy_OMP( reax_system *system, control_params *control, delij[0], delij[1], delij[2], thr); } - if( control->virial == 0 ) { + if (control->virial == 0) { rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec ); rvec_ScaledAdd( workspace->forceReduction[reductionOffset+j], +(CEvd + CEclmb), nbr_pj->dvec ); - } - else { /* NPT, iNPT or sNPT */ + } else { /* NPT, iNPT or sNPT */ /* for pressure coupling, terms not related to bond order derivatives are added directly into pressure vector/tensor */ @@ -328,7 +327,7 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *contro /* Cubic Spline Interpolation */ r = (int)(r_ij * t->inv_dx); - if( r == 0 ) ++r; + if (r == 0) ++r; base = (double)(r+1) * t->dx; dif = r_ij - base; @@ -350,7 +349,7 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *contro CEclmb *= system->my_atoms[i].q * system->my_atoms[j].q; /* tally into per-atom energy */ - if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { + if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { rvec_ScaledSum( delij, 1., system->my_atoms[i].x, -1., system->my_atoms[j].x ); f_tmp = -(CEvd + CEclmb); @@ -358,12 +357,11 @@ void Tabulated_vdW_Coulomb_Energy_OMP(reax_system *system,control_params *contro f_tmp, delij[0], delij[1], delij[2], thr); } - if( control->virial == 0 ) { + if (control->virial == 0) { rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec ); rvec_ScaledAdd( workspace->forceReduction[froffset+j], +(CEvd + CEclmb), nbr_pj->dvec ); - } - else { // NPT, iNPT or sNPT + } else { // NPT, iNPT or sNPT /* for pressure coupling, terms not related to bond order derivatives are added directly into pressure vector/tensor */ rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec ); diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.cpp b/src/USER-OMP/reaxc_torsion_angles_omp.cpp index 94a06bf1f9..d290dc264f 100644 --- a/src/USER-OMP/reaxc_torsion_angles_omp.cpp +++ b/src/USER-OMP/reaxc_torsion_angles_omp.cpp @@ -198,7 +198,7 @@ void Torsion_AnglesOMP( reax_system *system, control_params *control, sin_ijk = sin( theta_ijk ); cos_ijk = cos( theta_ijk ); //tan_ijk_i = 1. / tan( theta_ijk ); - if( sin_ijk >= 0 && sin_ijk <= MIN_SINE ) + if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) tan_ijk_i = cos_ijk / MIN_SINE; else if( sin_ijk <= 0 && sin_ijk >= -MIN_SINE ) tan_ijk_i = cos_ijk / -MIN_SINE; @@ -237,7 +237,7 @@ void Torsion_AnglesOMP( reax_system *system, control_params *control, sin_jkl = sin( theta_jkl ); cos_jkl = cos( theta_jkl ); //tan_jkl_i = 1. / tan( theta_jkl ); - if( sin_jkl >= 0 && sin_jkl <= MIN_SINE ) + if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) tan_jkl_i = cos_jkl / MIN_SINE; else if( sin_jkl <= 0 && sin_jkl >= -MIN_SINE ) tan_jkl_i = cos_jkl / -MIN_SINE; @@ -338,7 +338,7 @@ void Torsion_AnglesOMP( reax_system *system, control_params *control, //bo_kl->Cdbo += (CEtors6 + CEconj3); bo_kl->CdboReduction[tid] += (CEtors6 + CEconj3); - if( control->virial == 0 ) { + if (control->virial == 0) { /* dcos_theta_ijk */ rvec_ScaledAdd( workspace->f[j], CEtors7 + CEconj4, p_ijk->dcos_dj ); @@ -417,7 +417,7 @@ void Torsion_AnglesOMP( reax_system *system, control_params *control, } /* tally into per-atom virials */ - if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { + if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { // acquire vectors rvec_ScaledSum( delil, 1., system->my_atoms[l].x, diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp index fbad0f8077..4164d39cab 100644 --- a/src/USER-OMP/reaxc_valence_angles_omp.cpp +++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp @@ -308,11 +308,10 @@ void Valence_AnglesOMP( reax_system *system, control_params *control, } // modifications to match Adri's code - 09/01/09 - if( workspace->vlpex[j] >= 0 ){ + if (workspace->vlpex[j] >= 0) { vlpadj = 0; dSBO2 = prod_SBO - 1; - } - else{ + } else { vlpadj = workspace->nlp[j]; dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]); } @@ -320,13 +319,13 @@ void Valence_AnglesOMP( reax_system *system, control_params *control, SBO = SBOp + (1 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj); dSBO1 = -8 * prod_SBO * ( workspace->Delta_boc[j] + p_val8 * vlpadj ); - if( SBO <= 0 ) + if (SBO <= 0) SBO2 = 0, CSBO2 = 0; - else if( SBO > 0 && SBO <= 1 ) { + else if (SBO > 0 && SBO <= 1) { SBO2 = pow( SBO, p_val9 ); CSBO2 = p_val9 * pow( SBO, p_val9 - 1 ); } - else if( SBO > 1 && SBO < 2 ) { + else if (SBO > 1 && SBO < 2) { SBO2 = 2 - pow( 2-SBO, p_val9 ); CSBO2 = p_val9 * pow( 2 - SBO, p_val9 - 1 ); } @@ -399,7 +398,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control, p_ijk->theta = theta; sin_theta = sin( theta ); - if( sin_theta < 1.0e-5 ) + if (sin_theta < 1.0e-5) sin_theta = 1.0e-5; ++my_offset; // add this to the list of 3-body interactions @@ -413,7 +412,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control, for (cnt = 0; cnt < thbh->cnt; ++cnt) { - if( fabs(thbh->prm[cnt].p_val1) > 0.001 ) { + if (fabs(thbh->prm[cnt].p_val1) > 0.001) { thbp = &( thbh->prm[cnt] ); /* ANGLE ENERGY */ @@ -537,14 +536,13 @@ void Valence_AnglesOMP( reax_system *system, control_params *control, bo_jt->Cdbopi2 += CEval5; } - if( control->virial == 0 ) { + if (control->virial == 0) { rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj ); rvec_ScaledAdd( workspace->forceReduction[reductionOffset+i], CEval8, p_ijk->dcos_di ); rvec_ScaledAdd( workspace->forceReduction[reductionOffset+k], CEval8, p_ijk->dcos_dk ); - } - else { + } else { /* terms not related to bond order derivatives are added directly into forces and pressure vector/tensor */ rvec_Scale( force, CEval8, p_ijk->dcos_di ); @@ -563,7 +561,7 @@ void Valence_AnglesOMP( reax_system *system, control_params *control, } /* tally into per-atom virials */ - if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { + if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { /* Acquire vectors */ rvec_ScaledSum( delij, 1., system->my_atoms[i].x, @@ -577,10 +575,10 @@ void Valence_AnglesOMP( reax_system *system, control_params *control, eng_tmp = e_ang + e_pen + e_coa; - if( system->pair_ptr->evflag) + if (system->pair_ptr->evflag) pair_reax_ptr->ev_tally_thr_proxy(system->pair_ptr, j, j, system->N, 1, eng_tmp, 0.0, 0.0, 0.0, 0.0, 0.0, thr); - if( system->pair_ptr->vflag_atom) + if (system->pair_ptr->vflag_atom) // NEED TO MAKE AN OMP VERSION OF THIS CALL! system->pair_ptr->v_tally3( i, j, k, fi_tmp, fk_tmp, delij, delkj); } @@ -600,9 +598,9 @@ void Valence_AnglesOMP( reax_system *system, control_params *control, data->my_en.e_pen = total_Epen; data->my_en.e_coa = total_Ecoa; - if( num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE ) { + if (num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE) { workspace->realloc.num_3body = num_thb_intrs * TWICE; - if( num_thb_intrs > thb_intrs->num_intrs ) { + if (num_thb_intrs > thb_intrs->num_intrs) { fprintf( stderr, "step%d-ran out of space on angle_list: top=%d, max=%d", data->step, num_thb_intrs, thb_intrs->num_intrs ); MPI_Abort( MPI_COMM_WORLD, INSUFFICIENT_MEMORY ); diff --git a/src/USER-PHONON/Install.sh b/src/USER-PHONON/Install.sh index 3428415443..a73f529cfa 100755 --- a/src/USER-PHONON/Install.sh +++ b/src/USER-PHONON/Install.sh @@ -40,3 +40,7 @@ fi action fix_phonon.cpp fft3d_wrap.h action fix_phonon.h fft3d_wrap.h +action dynamical_matrix.cpp +action dynamical_matrix.h +action third_order.cpp +action third_order.h diff --git a/src/USER-PHONON/README b/src/USER-PHONON/README index 2212eaaebd..b554eacd5e 100644 --- a/src/USER-PHONON/README +++ b/src/USER-PHONON/README @@ -1,19 +1,23 @@ This package contains a fix phonon command that calculates dynamical -matrices, which can then be used to compute phonon dispersion -relations, directly from molecular dynamics simulations. +matrices from finite temperature MD simulations, which can then be +used to compute phonon dispersion relations, directly from molecular +dynamics simulations. -See the doc page for the fix phonon command for detailed usage -instructions. +It also contains a command to compute the dynamical matrix at +pre-optimized positions through finite differences. + +See the doc page for the fix phonon command or the dynamical_matrix +command for detailed usage instructions. Use of this package requires building LAMMPS with FFT suppport, as described in doc/Section_start.html. -There are example scripts for using this package in +There are example scripts for using commands in this package in examples/USER/phonon. There is an auxiliary post-processing tool in tools/phonon that will compute phonon frequencies and dispersion relations from the dynamical -matrices output by this command. +matrices output by the fix phonon command. There is also an alternative code, dump2phonon, available which enables one to use the functions of fix-phonon by reading in atom-style dump @@ -21,6 +25,10 @@ files of lammps (which can be converted from the trajectories of any other MD code): https://github.com/lingtikong/dump2phonon -The person who created this package is Ling-Ti Kong (konglt at +The person who created fix phonon is Ling-Ti Kong (konglt at sjtu.edu.cn) at Shanghai Jiao Tong University. Contact him directly if you have questions. + +The person who created the dynamical_matrix command is Charlie Sievers +(charliesievers at cox.net) at UC Davis. Contact him directly if you +have questions about his code. diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp new file mode 100644 index 0000000000..372f4e4e31 --- /dev/null +++ b/src/USER-PHONON/dynamical_matrix.cpp @@ -0,0 +1,551 @@ +// +// Created by charlie sievers on 6/21/18. +// + +#include +#include +#include "dynamical_matrix.h" +#include "atom.h" +#include "modify.h" +#include "domain.h" +#include "comm.h" +#include "group.h" +#include "force.h" +#include "math_extra.h" +#include "memory.h" +#include "bond.h" +#include "angle.h" +#include "dihedral.h" +#include "improper.h" +#include "kspace.h" +#include "update.h" +#include "neighbor.h" +#include "pair.h" +#include "timer.h" +#include "finish.h" +#include + + +using namespace LAMMPS_NS; +enum{REGULAR,ESKM}; + +/* ---------------------------------------------------------------------- */ + +DynamicalMatrix::DynamicalMatrix(LAMMPS *lmp) : Pointers(lmp), fp(NULL) +{ + external_force_clear = 1; +} + +/* ---------------------------------------------------------------------- */ + +DynamicalMatrix::~DynamicalMatrix() +{ + if (fp && me == 0) fclose(fp); + memory->destroy(groupmap); + fp = NULL; +} + +/* ---------------------------------------------------------------------- + setup without output or one-time post-init setup + flag = 0 = just force calculation + flag = 1 = reneighbor and force calculation +------------------------------------------------------------------------- */ + +void DynamicalMatrix::setup() +{ + // setup domain, communication and neighboring + // acquire ghosts + // build neighbor lists + if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + comm->exchange(); + comm->borders(); + if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + domain->image_check(); + domain->box_too_small_check(); + neighbor->build(1); + neighbor->ncalls = 0; + neighbor->every = 2; // build every this many steps + neighbor->delay = 1; + neighbor->ago = 0; + neighbor->ndanger = 0; + + // compute all forces + external_force_clear = 0; + eflag=0; + vflag=0; + update_force(); + + //if all then skip communication groupmap population + if (gcount == atom->natoms) + for (bigint i=0; inatoms; i++) + groupmap[i] = i; + else + create_groupmap(); +} + +/* ---------------------------------------------------------------------- */ + +void DynamicalMatrix::command(int narg, char **arg) +{ + MPI_Comm_rank(world,&me); + + if (domain->box_exist == 0) + error->all(FLERR,"Dynamical_matrix command before simulation box is defined"); + if (narg < 2) error->all(FLERR,"Illegal dynamical_matrix command"); + + lmp->init(); + + // orthogonal vs triclinic simulation box + + triclinic = domain->triclinic; + + if (force->pair && force->pair->compute_flag) pair_compute_flag = 1; + else pair_compute_flag = 0; + if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1; + else kspace_compute_flag = 0; + + // group and style + + igroup = group->find(arg[0]); + if (igroup == -1) error->all(FLERR,"Could not find dynamical matrix group ID"); + groupbit = group->bitmask[igroup]; + gcount = group->count(igroup); + dynlen = (gcount)*3; + memory->create(groupmap,atom->natoms,"total_group_map:totalgm"); + update->setupflag = 1; + + int style = -1; + if (strcmp(arg[1],"regular") == 0) style = REGULAR; + else if (strcmp(arg[1],"eskm") == 0) style = ESKM; + else error->all(FLERR,"Illegal Dynamical Matrix command"); + del = force->numeric(FLERR, arg[2]); + + // set option defaults + + binaryflag = 0; + scaleflag = 0; + compressed = 0; + file_flag = 0; + file_opened = 0; + conversion = 1; + + // read options from end of input line + if (style == REGULAR) options(narg-3,&arg[3]); //COME BACK + else if (style == ESKM) options(narg-3,&arg[3]); //COME BACK + else if (comm->me == 0 && screen) fprintf(screen,"Illegal Dynamical Matrix command\n"); + + // move atoms by 3-vector or specified variable(s) + + if (style == REGULAR) { + setup(); + timer->init(); + timer->barrier_start(); + calculateMatrix(); + timer->barrier_stop(); + } + + if (style == ESKM) { + setup(); + convert_units(update->unit_style); + conversion = conv_energy/conv_distance/conv_mass; + timer->init(); + timer->barrier_start(); + calculateMatrix(); + timer->barrier_stop(); + } + + Finish finish(lmp); + finish.end(1); +} + +/* ---------------------------------------------------------------------- + parse optional parameters +------------------------------------------------------------------------- */ + +void DynamicalMatrix::options(int narg, char **arg) +{ + if (narg < 0) error->all(FLERR,"Illegal dynamical_matrix command"); + int iarg = 0; + const char* filename = "dynmat.dyn"; + while (iarg < narg) { + if (strcmp(arg[iarg],"binary") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal dynamical_matrix command"); + if (strcmp(arg[iarg+1],"gzip") == 0) { + compressed = 1; + } + else if (strcmp(arg[iarg+1],"yes") == 0) { + binaryflag = 1; + } + iarg += 2; + } + else if (strcmp(arg[iarg],"file") == 0) { + if (iarg+2 > narg) error->all(FLERR, "Illegal dynamical_matrix command"); + filename = arg[iarg + 1]; + file_flag = 1; + iarg += 2; + } else error->all(FLERR,"Illegal dynamical_matrix command"); + } + if (file_flag == 1) { + openfile(filename); + } +} + +/* ---------------------------------------------------------------------- + generic opening of a file + ASCII or binary or gzipped + some derived classes override this function +------------------------------------------------------------------------- */ + +void DynamicalMatrix::openfile(const char* filename) +{ + // if file already opened, return + //if (me!=0) return; + if (file_opened) return; + + if (compressed) { +#ifdef LAMMPS_GZIP + char gzip[128]; + sprintf(gzip,"gzip -6 > %s",filename); +#ifdef _WIN32 + fp = _popen(gzip,"wb"); +#else + fp = popen(gzip,"w"); +#endif +#else + error->one(FLERR,"Cannot open gzipped file"); +#endif + } else if (binaryflag) { + fp = fopen(filename,"wb"); + } else { + fp = fopen(filename,"w"); + } + + if (fp == NULL) error->one(FLERR,"Cannot open dump file"); + + file_opened = 1; +} + +/* ---------------------------------------------------------------------- + create dynamical matrix +------------------------------------------------------------------------- */ + +void DynamicalMatrix::calculateMatrix() +{ + int local_idx; // local index + int local_jdx; // second local index + int nlocal = atom->nlocal; + bigint natoms = atom->natoms; + int *type = atom->type; + int *gm = groupmap; + double imass; // dynamical matrix element + double *m = atom->mass; + double **f = atom->f; + + double **dynmat = new double*[3]; + for (int i=0; i<3; i++) + dynmat[i] = new double[dynlen]; + + double **fdynmat = new double*[3]; + for (int i=0; i<3; i++) + fdynmat[i] = new double[dynlen]; + + //initialize dynmat to all zeros + dynmat_clear(dynmat); + + if (comm->me == 0 && screen) fprintf(screen,"Calculating Dynamical Matrix...\n"); + + update->nsteps = 0; + for (bigint i=1; i<=natoms; i++){ + local_idx = atom->map(i); + for (bigint alpha=0; alpha<3; alpha++){ + displace_atom(local_idx, alpha, 1); + update_force(); + for (bigint j=1; j<=natoms; j++){ + local_jdx = atom->map(j); + if (local_idx >= 0 && local_jdx >= 0 && local_jdx < nlocal + && gm[i-1] >= 0 && gm[j-1] >= 0){ + for (int beta=0; beta<3; beta++){ + dynmat[alpha][(gm[j-1])*3+beta] -= f[local_jdx][beta]; + } + } + } + displace_atom(local_idx,alpha,-2); + update_force(); + for (bigint j=1; j<=natoms; j++){ + local_jdx = atom->map(j); + if (local_idx >= 0 && local_jdx >= 0 && local_jdx < nlocal + && gm[i-1] >= 0 && gm[j-1] >= 0){ + for (bigint beta=0; beta<3; beta++){ + if (atom->rmass_flag == 1) + imass = sqrt(m[local_idx] * m[local_jdx]); + else + imass = sqrt(m[type[local_idx]] * m[type[local_jdx]]); + dynmat[alpha][(gm[j-1])*3+beta] -= -f[local_jdx][beta]; + dynmat[alpha][(gm[j-1])*3+beta] /= (2 * del * imass); + dynmat[alpha][(gm[j-1])*3+beta] *= conversion; + } + } + } + displace_atom(local_idx,alpha,1); + } + for (int k=0; k<3; k++) + MPI_Reduce(dynmat[k],fdynmat[k],dynlen,MPI_DOUBLE,MPI_SUM,0,world); + if (me == 0) + writeMatrix(fdynmat); + dynmat_clear(dynmat); + } + + for (int i=0; i < 3; i++) + delete [] dynmat[i]; + delete [] dynmat; + + for (int i=0; i < 3; i++) + delete [] fdynmat[i]; + delete [] fdynmat; + + if (screen && me ==0 ) fprintf(screen,"Finished Calculating Dynamical Matrix\n"); +} + +/* ---------------------------------------------------------------------- + write dynamical matrix +------------------------------------------------------------------------- */ + +void DynamicalMatrix::writeMatrix(double **dynmat) +{ + if (me != 0 || fp == NULL) return; + + // print file comment lines + + if (!binaryflag && fp) { + clearerr(fp); + for (int i = 0; i < 3; i++) { + for (bigint j = 0; j < dynlen; j++) { + if ((j+1)%3==0) fprintf(fp, "%4.8f\n", dynmat[i][j]); + else fprintf(fp, "%4.8f ",dynmat[i][j]); + } + } + } + if (ferror(fp)) + error->one(FLERR,"Error writing to file"); + + if (binaryflag && fp) { + clearerr(fp); + fwrite(&dynmat[0], sizeof(double), 3 * dynlen, fp); + if (ferror(fp)) + error->one(FLERR, "Error writing to binary file"); + } +} + +/* ---------------------------------------------------------------------- + Displace atoms + ---------------------------------------------------------------------- */ + +void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude) +{ + if (local_idx < 0) return; + + double **x = atom->x; + int *sametag = atom->sametag; + int j = local_idx; + + x[local_idx][direction] += del*magnitude; + + while (sametag[j] >= 0){ + j = sametag[j]; + x[j][direction] += del*magnitude; + } +} + + +/* ---------------------------------------------------------------------- + evaluate potential energy and forces + may migrate atoms due to reneighboring + return new energy, which should include nextra_global dof + return negative gradient stored in atom->f + return negative gradient for nextra_global dof in fextra +------------------------------------------------------------------------- */ + +void DynamicalMatrix::update_force() +{ + force_clear(); + + if (pair_compute_flag) { + force->pair->compute(eflag,vflag); + timer->stamp(Timer::PAIR); + } + if (atom->molecular) { + if (force->bond) force->bond->compute(eflag,vflag); + if (force->angle) force->angle->compute(eflag,vflag); + if (force->dihedral) force->dihedral->compute(eflag,vflag); + if (force->improper) force->improper->compute(eflag,vflag); + timer->stamp(Timer::BOND); + } + if (kspace_compute_flag) { + force->kspace->compute(eflag,vflag); + timer->stamp(Timer::KSPACE); + } + if (force->newton) { + comm->reverse_comm(); + timer->stamp(Timer::COMM); + } + ++ update->nsteps; +} + +/* ---------------------------------------------------------------------- + clear force on own & ghost atoms + clear other arrays as needed +------------------------------------------------------------------------- */ + +void DynamicalMatrix::force_clear() +{ + if (external_force_clear) return; + + // clear global force array + // if either newton flag is set, also include ghosts + + size_t nbytes = sizeof(double) * atom->nlocal; + if (force->newton) nbytes += sizeof(double) * atom->nghost; + + if (nbytes) { + memset(&atom->f[0][0],0,3*nbytes); + } +} + +/* ---------------------------------------------------------------------- + clear dynmat needed +------------------------------------------------------------------------- */ + +void DynamicalMatrix::dynmat_clear(double **dynmat) +{ + + size_t nbytes = sizeof(double) * dynlen; + + if (nbytes) { + for (int i=0; i<3; i++) + memset(&dynmat[i][0],0,nbytes); + } +} + +/* ---------------------------------------------------------------------- */ + +void DynamicalMatrix::convert_units(const char *style) +{ + // physical constants from: + // http://physics.nist.gov/cuu/Constants/Table/allascii.txt + // using thermochemical calorie = 4.184 J + + if (strcmp(style,"lj") == 0) { + error->all(FLERR,"Conversion Not Set"); + //conversion = 1; // lj -> 10 J/mol + + } else if (strcmp(style,"real") == 0) { + conv_energy = 418.4; // kcal/mol -> 10 J/mol + conv_mass = 1; // g/mol -> g/mol + conv_distance = 1; // angstrom -> angstrom + + } else if (strcmp(style,"metal") == 0) { + conv_energy = 9648.5; // eV -> 10 J/mol + conv_mass = 1; // g/mol -> g/mol + conv_distance = 1; // angstrom -> angstrom + + } else if (strcmp(style,"si") == 0) { + if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float"); + conv_energy = 6.022E22; // J -> 10 J/mol + conv_mass = 6.022E26; // kg -> g/mol + conv_distance = 1E-10; // meter -> angstrom + + } else if (strcmp(style,"cgs") == 0) { + if (comm->me) error->warning(FLERR,"Conversion Warning: Multiplication by Large Float"); + conv_energy = 6.022E12; // Erg -> 10 J/mol + conv_mass = 6.022E23; // g -> g/mol + conv_distance = 1E-7; // centimeter -> angstrom + + } else if (strcmp(style,"electron") == 0) { + conv_energy = 262550; // Hartree -> 10 J/mol + conv_mass = 1; // amu -> g/mol + conv_distance = 0.529177249; // bohr -> angstrom + + } else if (strcmp(style,"micro") == 0) { + if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion"); + conv_energy = 6.022E10; // picogram-micrometer^2/microsecond^2 -> 10 J/mol + conv_mass = 6.022E11; // pg -> g/mol + conv_distance = 1E-4; // micrometer -> angstrom + + } else if (strcmp(style,"nano") == 0) { + if (comm->me) error->warning(FLERR,"Conversion Warning: Untested Conversion"); + conv_energy = 6.022E4; // attogram-nanometer^2/nanosecond^2 -> 10 J/mol + conv_mass = 6.022E5; // ag -> g/mol + conv_distance = 0.1; // angstrom -> angstrom + + } else error->all(FLERR,"Units Type Conversion Not Found"); + +} + +/* ---------------------------------------------------------------------- */ + +void DynamicalMatrix::create_groupmap() +{ + //Create a group map which maps atom order onto group + + int local_idx; // local index + int gid = 0; //group index + int nlocal = atom->nlocal; + int *mask = atom->mask; + bigint natoms = atom->natoms; + int *recv = new int[comm->nprocs]; + int *displs = new int[comm->nprocs]; + int *temp_groupmap = new int[natoms]; + + //find number of local atoms in the group (final_gid) + for (bigint i=1; i<=natoms; i++){ + local_idx = atom->map(i); + if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit) + gid += 1; // gid at the end of loop is final_Gid + } + //create an array of length final_gid + int *sub_groupmap = new int[gid]; + + gid = 0; + //create a map between global atom id and group atom id for each proc + for (bigint i=1; i<=natoms; i++){ + local_idx = atom->map(i); + if ((local_idx >= 0) && (local_idx < nlocal) && mask[local_idx] & groupbit){ + sub_groupmap[gid] = i; + gid += 1; + } + } + + //populate arrays for Allgatherv + for (int i=0; inprocs; i++){ + recv[i] = 0; + } + recv[comm->me] = gid; + MPI_Allreduce(recv,displs,4,MPI_INT,MPI_SUM,world); + for (int i=0; inprocs; i++){ + recv[i]=displs[i]; + if (i>0) displs[i] = displs[i-1]+recv[i-1]; + else displs[i] = 0; + } + + //combine subgroup maps into total temporary groupmap + MPI_Allgatherv(sub_groupmap,gid,MPI_INT,temp_groupmap,recv,displs,MPI_INT,world); + std::sort(temp_groupmap,temp_groupmap+gcount); + + //populate member groupmap based on temp groupmap + for (bigint i=0; icompute is skipped + int kspace_compute_flag; // 0 if kspace->compute is skipped + + int nvec; // local atomic dof = length of xvec + + void update_force(); + void force_clear(); + virtual void openfile(const char* filename); + + private: + void options(int, char **); + void calculateMatrix(); + void dynmat_clear(double **dynmat); + void create_groupmap(); + void writeMatrix(double **dynmat); + void convert_units(const char *style); + void displace_atom(int local_idx, int direction, int magnitude); + + double conversion; + double conv_energy; + double conv_distance; + double conv_mass; + double del; + int igroup,groupbit; + bigint gcount; // number of atoms in group + bigint dynlen; // rank of dynamical matrix + int scaleflag; + int me; + int *groupmap; + + int compressed; // 1 if dump file is written compressed, 0 no + int binaryflag; // 1 if dump file is written binary, 0 no + int file_opened; // 1 if openfile method has been called, 0 no + int file_flag; // 1 custom file name, 0 dynmat.dat + + FILE *fp; + }; +} + + +#endif //LMP_DYNAMICAL_MATRIX_H +#endif diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index f8b06fdbed..635d08c573 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -213,8 +213,8 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : // Define compute to calculate potential energy - id_pe = new char[7]; - id_pe = (char *) "plmd_pe"; + id_pe = new char[8]; + strcpy(id_pe,"plmd_pe"); char **newarg = new char*[3]; newarg[0] = id_pe; newarg[1] = (char *) "all"; @@ -226,8 +226,8 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) : // Define compute to calculate pressure tensor - id_press = new char[9]; - id_press = (char *) "plmd_press"; + id_press = new char[11]; + strcpy(id_press,"plmd_press"); newarg = new char*[5]; newarg[0] = id_press; newarg[1] = (char *) "all"; diff --git a/src/USER-PTM/README b/src/USER-PTM/README new file mode 100644 index 0000000000..d661fa5ac5 --- /dev/null +++ b/src/USER-PTM/README @@ -0,0 +1,27 @@ + +This package provides the compute ptm/atom command for LAMMPS which implements the +Polyhedral Template Matching algorithm for analysis of molecular dynamics simulation data + +The method is currently (Fall 2018) included in OVITO, LAMMPS, and ASAP. + +OVITO PTM documentation: http://www.ovito.org/manual/particles.modifiers.polyhedral_template_matching.html + +LAMMPS PTM documentation: http://lammps.sandia.gov/doc/compute_ptm_atom.html + +ASAP PTM documentation: http://wiki.fysik.dtu.dk/asap/Local%20crystalline%20order + + +If you use PTM in a publication, please reference: + +Peter Mahler Larsen and Søren Schmidt and Jakob Schiøtz +Robust structural identification via polyhedral template matching +Modelling Simul. Mater. Sci. Eng. 24 (2016) 055007 + +Article available at: +http://stacks.iop.org/0965-0393/24/i=5/a=055007 + +Preprint available at: +http://arxiv.org/abs/1603.05143 + + +Contact email: pmla@mit.edu diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp index eb0138de26..41e6540b97 100644 --- a/src/USER-PTM/compute_ptm_atom.cpp +++ b/src/USER-PTM/compute_ptm_atom.cpp @@ -3,9 +3,9 @@ http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov - Copyright (2003) Sandia Corporation. Under the terms of Contract + Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed + certain rights in this software. This software is distributed under the GNU General Public License. @@ -20,6 +20,7 @@ under #include #include #include +#include #include "atom.h" #include "comm.h" @@ -36,10 +37,9 @@ under #include "ptm_functions.h" -#define MAX_NEIGHBORS 30 #define NUM_COLUMNS 7 -#define UNKNOWN 0 -#define OTHER 8 +#define PTM_LAMMPS_UNKNOWN -1 +#define PTM_LAMMPS_OTHER 0 using namespace LAMMPS_NS; @@ -69,7 +69,9 @@ ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg) char *ptr = structures; const char *strings[] = {"fcc", "hcp", "bcc", "ico", "sc", - "dcub", "dhex", "all", "default"}; + "dcub", "dhex", "graphene", "all", "default"}; + int num_strings = sizeof(strings) / sizeof(const char*); + int32_t flags[] = { PTM_CHECK_FCC, PTM_CHECK_HCP, @@ -78,6 +80,7 @@ ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg) PTM_CHECK_SC, PTM_CHECK_DCUB, PTM_CHECK_DHEX, + PTM_CHECK_GRAPHENE, PTM_CHECK_ALL, PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_BCC | PTM_CHECK_ICO}; @@ -85,7 +88,7 @@ ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg) while (*ptr != '\0') { bool found = false; - for (int i = 0; i < 9; i++) { + for (int i = 0; i < num_strings; i++) { int len = strlen(strings[i]); if (strncmp(ptr, strings[i], len) == 0) { input_flags |= flags[i]; @@ -152,10 +155,21 @@ void ComputePTMAtom::init() { /* ---------------------------------------------------------------------- */ -void ComputePTMAtom::init_list(int id, NeighList *ptr) { list = ptr; } +void ComputePTMAtom::init_list(int /* id */, NeighList *ptr) { list = ptr; } /* ---------------------------------------------------------------------- */ +typedef struct +{ + double **x; + int *numneigh; + int **firstneigh; + int *ilist; + int nlocal; + +} ptmnbrdata_t; + + typedef struct { int index; double d; @@ -165,38 +179,59 @@ static bool sorthelper_compare(ptmnbr_t const &a, ptmnbr_t const &b) { return a.d < b.d; } -static int get_neighbors(double *pos, int jnum, int *jlist, double **x, - double (*nbr)[3]) { +static int get_neighbours(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]) +{ + ptmnbrdata_t* data = (ptmnbrdata_t*)vdata; - ptmnbr_t *nbr_order = new ptmnbr_t[jnum]; + double **x = data->x; + double *pos = x[atom_index]; + + int *jlist = NULL; + int jnum = 0; + if (atom_index < data->nlocal) { + jlist = data->firstneigh[atom_index]; + jnum = data->numneigh[atom_index]; + } + else { + jlist = data->firstneigh[central_index]; + jnum = data->numneigh[central_index]; + } + + std::vector nbr_order; for (int jj = 0; jj < jnum; jj++) { int j = jlist[jj]; j &= NEIGHMASK; + if (j == atom_index) + continue; double dx = pos[0] - x[j][0]; double dy = pos[1] - x[j][1]; double dz = pos[2] - x[j][2]; double rsq = dx * dx + dy * dy + dz * dz; - nbr_order[jj].index = j; - nbr_order[jj].d = rsq; + ptmnbr_t nbr = {j, rsq}; + nbr_order.push_back(nbr); } - std::sort(nbr_order, nbr_order + jnum, &sorthelper_compare); - int num_nbrs = std::min(MAX_NEIGHBORS, jnum); + std::sort(nbr_order.begin(), nbr_order.end(), &sorthelper_compare); + int num_nbrs = std::min(num - 1, (int)nbr_order.size()); - nbr[0][0] = nbr[0][1] = nbr[0][2] = 0; + nbr_pos[0][0] = nbr_pos[0][1] = nbr_pos[0][2] = 0; + nbr_indices[0] = atom_index; + numbers[0] = 0; for (int jj = 0; jj < num_nbrs; jj++) { int j = nbr_order[jj].index; - nbr[jj + 1][0] = x[j][0] - pos[0]; - nbr[jj + 1][1] = x[j][1] - pos[1]; - nbr[jj + 1][2] = x[j][2] - pos[2]; + nbr_pos[jj + 1][0] = x[j][0] - pos[0]; + nbr_pos[jj + 1][1] = x[j][1] - pos[1]; + nbr_pos[jj + 1][2] = x[j][2] - pos[2]; + + nbr_indices[jj + 1] = j; + numbers[jj + 1] = 0; } - delete[] nbr_order; - return num_nbrs; + return num_nbrs + 1; } void ComputePTMAtom::compute_peratom() { @@ -228,51 +263,29 @@ void ComputePTMAtom::compute_peratom() { double **x = atom->x; int *mask = atom->mask; - int nlocal = atom->nlocal; + ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal}; for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; - output[i][0] = UNKNOWN; + output[i][0] = PTM_LAMMPS_UNKNOWN; if (!(mask[i] & groupbit)) continue; - double *pos = x[i]; - - int *jlist = firstneigh[i]; int jnum = numneigh[i]; if (jnum <= 0) continue; - // get neighbours ordered by increasing distance - double nbr[MAX_NEIGHBORS + 1][3]; - int num_nbrs = get_neighbors(pos, jnum, jlist, x, nbr); - - // check that we have enough neighbours for the desired structure types - int32_t flags = 0; - if (num_nbrs >= PTM_NUM_NBRS_SC && (input_flags & PTM_CHECK_SC)) - flags |= PTM_CHECK_SC; - if (num_nbrs >= PTM_NUM_NBRS_FCC && (input_flags & PTM_CHECK_FCC)) - flags |= PTM_CHECK_FCC; - if (num_nbrs >= PTM_NUM_NBRS_HCP && (input_flags & PTM_CHECK_HCP)) - flags |= PTM_CHECK_HCP; - if (num_nbrs >= PTM_NUM_NBRS_ICO && (input_flags & PTM_CHECK_ICO)) - flags |= PTM_CHECK_ICO; - if (num_nbrs >= PTM_NUM_NBRS_BCC && (input_flags & PTM_CHECK_BCC)) - flags |= PTM_CHECK_BCC; - if (num_nbrs >= PTM_NUM_NBRS_DCUB && (input_flags & PTM_CHECK_DCUB)) - flags |= PTM_CHECK_DCUB; - if (num_nbrs >= PTM_NUM_NBRS_DHEX && (input_flags & PTM_CHECK_DHEX)) - flags |= PTM_CHECK_DHEX; // now run PTM - int8_t mapping[MAX_NEIGHBORS + 1]; int32_t type, alloy_type; - double scale, rmsd, interatomic_distance, lattice_constant; - double q[4], F[9], F_res[3], U[9], P[9]; - ptm_index(local_handle, flags, num_nbrs + 1, nbr, NULL, true, &type, - &alloy_type, &scale, &rmsd, q, F, F_res, U, P, mapping, - &interatomic_distance, &lattice_constant); + double scale, rmsd, interatomic_distance; + double q[4]; + bool standard_orientations = false; + ptm_index(local_handle, i, get_neighbours, (void*)&nbrlist, + input_flags, standard_orientations, + &type, &alloy_type, &scale, &rmsd, q, + NULL, NULL, NULL, NULL, &interatomic_distance, NULL, NULL); if (rmsd > rmsd_threshold) { type = PTM_MATCH_NONE; @@ -280,8 +293,10 @@ void ComputePTMAtom::compute_peratom() { // printf("%d type=%d rmsd=%f\n", i, type, rmsd); - if (type == PTM_MATCH_NONE) - type = OTHER; + if (type == PTM_MATCH_NONE) { + type = PTM_LAMMPS_OTHER; + rmsd = INFINITY; + } output[i][0] = type; output[i][1] = rmsd; diff --git a/src/USER-PTM/compute_ptm_atom.h b/src/USER-PTM/compute_ptm_atom.h index 5c10e0c443..586d7a44cd 100644 --- a/src/USER-PTM/compute_ptm_atom.h +++ b/src/USER-PTM/compute_ptm_atom.h @@ -35,7 +35,7 @@ class ComputePTMAtom : public Compute { private: int nmax; - int32_t input_flags; + smallint input_flags; double rmsd_threshold; class NeighList *list; double **output; diff --git a/src/USER-PTM/ptm_alloy_types.cpp b/src/USER-PTM/ptm_alloy_types.cpp index 151de3e5b8..b6b94a3733 100644 --- a/src/USER-PTM/ptm_alloy_types.cpp +++ b/src/USER-PTM/ptm_alloy_types.cpp @@ -1,3 +1,12 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #include #include "ptm_constants.h" #include "ptm_initialize_data.h" @@ -6,98 +15,107 @@ namespace ptm { #define NUM_ALLOY_TYPES 3 static uint32_t typedata[NUM_ALLOY_TYPES][3] = { - {PTM_MATCH_FCC, PTM_ALLOY_L10, 0x000001fe}, - {PTM_MATCH_FCC, PTM_ALLOY_L12_CU, 0x0000001e}, - {PTM_MATCH_FCC, PTM_ALLOY_L12_AU, 0x00001ffe}, + {PTM_MATCH_FCC, PTM_ALLOY_L10, 0x00000db6}, + {PTM_MATCH_FCC, PTM_ALLOY_L12_CU, 0x00000492}, + {PTM_MATCH_FCC, PTM_ALLOY_L12_AU, 0x00001ffe}, }; static bool test_pure(int num_nbrs, int32_t* numbers) { - for (int i=1;inum_nbrs+1;i++) - binary[i] = numbers[mapping[i]] == numbers[0] ? 0 : 1; + int8_t binary[PTM_MAX_POINTS]; + for (int i=0;inum_nbrs+1;i++) + binary[i] = numbers[mapping[i]] == numbers[0] ? 0 : 1; - for (int i=1;inum_nbrs+1;i++) - if (binary[i] != binary[0]) - return false; + for (int i=num_inner+1;inum_nbrs+1;i++) + if (binary[i] != binary[0]) + return false; - return true; + return true; } static int32_t canonical_alloy_representation(const refdata_t* ref, int8_t* mapping, int32_t* numbers) { - int8_t binary[PTM_MAX_POINTS]; - for (int i=0;inum_nbrs+1;i++) - binary[i] = numbers[mapping[i]] == numbers[0] ? 0 : 1; + int8_t binary[PTM_MAX_POINTS]; + for (int i=0;inum_nbrs+1;i++) + binary[i] = numbers[mapping[i]] == numbers[0] ? 0 : 1; - int8_t temp[PTM_MAX_POINTS]; - uint32_t best = 0xFFFFFFFF; - for (int j=0;jnum_mappings;j++) - { - for (int i=0;inum_nbrs+1;i++) - temp[ref->mapping[j][i]] = binary[i]; + int8_t temp[PTM_MAX_POINTS]; + uint32_t best = 0xFFFFFFFF; + for (int j=0;jnum_mappings;j++) + { + for (int i=0;inum_nbrs+1;i++) + temp[ref->mapping[j][i]] = binary[i]; - uint32_t code = 0; - for (int i=0;inum_nbrs+1;i++) - code |= (temp[i] << i); + uint32_t code = 0; + for (int i=0;inum_nbrs+1;i++) + code |= (temp[i] << i); - best = std::min(best, code); - } + best = std::min(best, code); + } - return best; + return best; } int32_t find_alloy_type(const refdata_t* ref, int8_t* mapping, int32_t* numbers) { - if (test_pure(ref->num_nbrs, numbers)) - return PTM_ALLOY_PURE; + for (int i=0;inum_nbrs+1;i++) + if (numbers[i] == -1) + return PTM_ALLOY_NONE; - if (!test_binary(ref->num_nbrs, numbers)) - return PTM_ALLOY_NONE; + if (test_pure(ref->num_nbrs, numbers)) + return PTM_ALLOY_PURE; - uint32_t code = canonical_alloy_representation(ref, mapping, numbers); - for (int i=0;itype == typedata[i][0] && code == typedata[i][2]) - return typedata[i][1]; + if (!test_binary(ref->num_nbrs, numbers)) + return PTM_ALLOY_NONE; - if (ref->type == PTM_MATCH_BCC) - if (test_shell_structure(ref, mapping, numbers, 8)) - return PTM_ALLOY_B2; + uint32_t code = canonical_alloy_representation(ref, mapping, numbers); + for (int i=0;itype == typedata[i][0] && code == typedata[i][2]) + return typedata[i][1]; - if (ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX) - if (test_shell_structure(ref, mapping, numbers, 4)) - return PTM_ALLOY_SIC; + if (ref->type == PTM_MATCH_BCC) + if (test_shell_structure(ref, mapping, numbers, 8)) + return PTM_ALLOY_B2; - return PTM_ALLOY_NONE; + if (ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX) + if (test_shell_structure(ref, mapping, numbers, 4)) + return PTM_ALLOY_SIC; + + + if (ref->type == PTM_MATCH_GRAPHENE) + if (test_shell_structure(ref, mapping, numbers, 3)) + return PTM_ALLOY_BN; + + return PTM_ALLOY_NONE; } } diff --git a/src/USER-PTM/ptm_alloy_types.h b/src/USER-PTM/ptm_alloy_types.h index 559e0a7490..e51ec1dd01 100644 --- a/src/USER-PTM/ptm_alloy_types.h +++ b/src/USER-PTM/ptm_alloy_types.h @@ -1,3 +1,12 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #ifndef PTM_ALLOY_TYPES_H #define PTM_ALLOY_TYPES_H diff --git a/src/USER-PTM/ptm_alt_templates.h b/src/USER-PTM/ptm_alt_templates.h new file mode 100644 index 0000000000..6a348315bf --- /dev/null +++ b/src/USER-PTM/ptm_alt_templates.h @@ -0,0 +1,127 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + +#ifndef PTM_ALT_TEMPLATES_H +#define PTM_ALT_TEMPLATES_H + +#include + + +const double ptm_template_hcp_alt1[PTM_NUM_POINTS_HCP][3] = { + { 0, 0, 0 }, + { 1, 0, 0 }, + { -0.5, -sqrt(3)/2, 0 }, + { -0.5, -sqrt(3)/6, -sqrt(6)/3 }, + { 0, sqrt(3)/3, -sqrt(6)/3 }, + { 0.5, -sqrt(3)/6, -sqrt(6)/3 }, + { -1, 0, 0 }, + { -0.5, sqrt(3)/2, 0 }, + { 0.5, sqrt(3)/2, 0 }, + { 0.5, -sqrt(3)/2, 0 }, + { 0.5, -sqrt(3)/6, sqrt(6)/3 }, + { 0, sqrt(3)/3, sqrt(6)/3 }, + { -0.5, -sqrt(3)/6, sqrt(6)/3 }, +}; + +const double ptm_template_dcub_alt1[PTM_NUM_POINTS_DCUB][3] = { + { 0, 0, 0 }, + { 4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), 4/(sqrt(3)+6*sqrt(2)) }, + { 4/(sqrt(3)+6*sqrt(2)), 4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) }, + { -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) }, + { -4/(sqrt(3)+6*sqrt(2)), 4/(sqrt(3)+6*sqrt(2)), 4/(sqrt(3)+6*sqrt(2)) }, + { 8/(sqrt(3)+6*sqrt(2)), 0, 8/(sqrt(3)+6*sqrt(2)) }, + { 0, -8/(sqrt(3)+6*sqrt(2)), 8/(sqrt(3)+6*sqrt(2)) }, + { 8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)), 0 }, + { 0, 8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) }, + { 8/(sqrt(3)+6*sqrt(2)), 0, -8/(sqrt(3)+6*sqrt(2)) }, + { 8/(sqrt(3)+6*sqrt(2)), 8/(sqrt(3)+6*sqrt(2)), 0 }, + { -8/(sqrt(3)+6*sqrt(2)), 0, -8/(sqrt(3)+6*sqrt(2)) }, + { 0, -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) }, + { -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)), 0 }, + { -8/(sqrt(3)+6*sqrt(2)), 8/(sqrt(3)+6*sqrt(2)), 0 }, + { -8/(sqrt(3)+6*sqrt(2)), 0, 8/(sqrt(3)+6*sqrt(2)) }, + { 0, 8/(sqrt(3)+6*sqrt(2)), 8/(sqrt(3)+6*sqrt(2)) }, +}; + +const double ptm_template_dhex_alt1[PTM_NUM_POINTS_DHEX][3] = { + { 0, 0, 0 }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { 0, 8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { 0, 0, 4*sqrt(3)/(sqrt(3)+6*sqrt(2)) }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { -8*sqrt(2)/(sqrt(3)+6*sqrt(2)), 0, 0 }, + { 8*sqrt(2)/(sqrt(3)+6*sqrt(2)), 0, 0 }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { 0, 8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 0, 8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, +}; + +const double ptm_template_dhex_alt2[PTM_NUM_POINTS_DHEX][3] = { + { 0, 0, 0 }, + { 0, -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), 4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { 0, 0, -4*sqrt(3)/(sqrt(3)+6*sqrt(2)) }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { 0, -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { -8*sqrt(2)/(sqrt(3)+6*sqrt(2)), 0, 0 }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 8*sqrt(2)/(sqrt(3)+6*sqrt(2)), 0, 0 }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 0, -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, +}; + +const double ptm_template_dhex_alt3[PTM_NUM_POINTS_DHEX][3] = { + { 0, 0, 0 }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { 0, 8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), 4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { 0, 0, -4*sqrt(3)/(sqrt(3)+6*sqrt(2)) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 8*sqrt(2)/(sqrt(3)+6*sqrt(2)), 0, 0 }, + { -8*sqrt(2)/(sqrt(3)+6*sqrt(2)), 0, 0 }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { 0, 8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 0, 8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, +}; + + +const double ptm_template_graphene_alt1[PTM_NUM_POINTS_GRAPHENE][3] = { + { 0, 0, 0 }, + { 3*sqrt(3)/22-9./11, -3./22+3*sqrt(3)/11, 0 }, + { 9./11-3*sqrt(3)/22, -3./22+3*sqrt(3)/11, 0 }, + { 0, -6*sqrt(3)/11+3./11, 0 }, + { -18./11+3*sqrt(3)/11, 0, 0 }, + { 3*sqrt(3)/22-9./11, -9./22+9*sqrt(3)/11, 0 }, + { 9./11-3*sqrt(3)/22, -9./22+9*sqrt(3)/11, 0 }, + { -3*sqrt(3)/11+18./11, 0, 0 }, + { 9./11-3*sqrt(3)/22, -9*sqrt(3)/11+9./22, 0 }, + { 3*sqrt(3)/22-9./11, -9*sqrt(3)/11+9./22, 0 }, +}; + +#endif + diff --git a/src/USER-PTM/ptm_canonical_coloured.cpp b/src/USER-PTM/ptm_canonical_coloured.cpp index 56fcd3a603..86c3f90b3b 100644 --- a/src/USER-PTM/ptm_canonical_coloured.cpp +++ b/src/USER-PTM/ptm_canonical_coloured.cpp @@ -1,3 +1,12 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #include #include #include @@ -8,162 +17,162 @@ namespace ptm { static bool weinberg_coloured(int num_nodes, int num_edges, int8_t common[PTM_MAX_NBRS][PTM_MAX_NBRS], int8_t* colours, int8_t* best_code, int8_t* canonical_labelling, int a, int b) { - bool m[PTM_MAX_NBRS][PTM_MAX_NBRS]; - memset(m, 0, sizeof(bool) * PTM_MAX_NBRS * PTM_MAX_NBRS); + bool m[PTM_MAX_NBRS][PTM_MAX_NBRS]; + memset(m, 0, sizeof(bool) * PTM_MAX_NBRS * PTM_MAX_NBRS); - int8_t index[PTM_MAX_NBRS]; - memset(index, -1, sizeof(int8_t) * PTM_MAX_NBRS); + int8_t index[PTM_MAX_NBRS]; + memset(index, -1, sizeof(int8_t) * PTM_MAX_NBRS); - int n = 0; - index[a] = colours[a] * num_nodes + n++; - if (index[a] > best_code[0]) - return false; + int n = 0; + index[a] = colours[a] * num_nodes + n++; + if (index[a] > best_code[0]) + return false; - bool winning = false; - if (index[a] < best_code[0]) - { - best_code[0] = index[a]; - winning = true; - } + bool winning = false; + if (index[a] < best_code[0]) + { + best_code[0] = index[a]; + winning = true; + } - int c = -1; - for (int it=1;it<2*num_edges;it++) - { - bool newvertex = index[b] == -1; + int c = -1; + for (int it=1;it<2*num_edges;it++) + { + bool newvertex = index[b] == -1; - if (newvertex) - index[b] = colours[b] * num_nodes + n++; + if (newvertex) + index[b] = colours[b] * num_nodes + n++; - if (!winning && index[b] > best_code[it]) - return false; + if (!winning && index[b] > best_code[it]) + return false; - if (winning || index[b] < best_code[it]) - { - winning = true; - best_code[it] = index[b]; - } + if (winning || index[b] < best_code[it]) + { + winning = true; + best_code[it] = index[b]; + } - if (newvertex) - { - //When a new vertex is reached, take the right-most edge - //relative to the edge on which the vertex is reached. + if (newvertex) + { + //When a new vertex is reached, take the right-most edge + //relative to the edge on which the vertex is reached. - c = common[a][b]; - } - else if (m[b][a] == false) - { - //When an old vertex is reached on a new path, go back - //in the opposite direction. + c = common[a][b]; + } + else if (m[b][a] == false) + { + //When an old vertex is reached on a new path, go back + //in the opposite direction. - c = a; - } - else - { - //When an old vertex is reached on an old path, leave the - //vertex on the right-most edge that has not previously - //been traversed in that direction. + c = a; + } + else + { + //When an old vertex is reached on an old path, leave the + //vertex on the right-most edge that has not previously + //been traversed in that direction. - c = common[a][b]; - while (m[b][c] == true) - c = common[c][b]; - } + c = common[a][b]; + while (m[b][c] == true) + c = common[c][b]; + } - m[a][b] = true; - a = b; - b = c; - } + m[a][b] = true; + a = b; + b = c; + } - if (winning) - { - memcpy(canonical_labelling, index, sizeof(int8_t) * num_nodes); - return true; - } + if (winning) + { + memcpy(canonical_labelling, index, sizeof(int8_t) * num_nodes); + return true; + } - return false; + return false; } int canonical_form_coloured(int num_facets, int8_t facets[][3], int num_nodes, int8_t* degree, int8_t* colours, int8_t* canonical_labelling, int8_t* best_code, uint64_t* p_hash) { - int8_t common[PTM_MAX_NBRS][PTM_MAX_NBRS] = {{0}}; - int num_edges = 3 * num_facets / 2; - if (!build_facet_map(num_facets, facets, common)) - return -1; + int8_t common[PTM_MAX_NBRS][PTM_MAX_NBRS] = {{0}}; + int num_edges = 3 * num_facets / 2; + if (!build_facet_map(num_facets, facets, common)) + return -1; - memset(best_code, SCHAR_MAX, sizeof(int8_t) * 2 * PTM_MAX_EDGES); + memset(best_code, SCHAR_MAX, sizeof(int8_t) * 2 * PTM_MAX_EDGES); - bool equal = true; - for (int i = 1;i=0;i--) - canonical_labelling[i+1] = (canonical_labelling[i] % num_nodes) + 1; - canonical_labelling[0] = 0; + for (int i = num_nodes-1;i>=0;i--) + canonical_labelling[i+1] = (canonical_labelling[i] % num_nodes) + 1; + canonical_labelling[0] = 0; - uint64_t hash = 0; - for (int i = 0;i<2 * num_edges;i++) - { - uint64_t e = best_code[i]; - e += i % 8; - e &= 0xF; - e <<= (4 * i) % 64; - hash ^= e; - } + uint64_t hash = 0; + for (int i = 0;i<2 * num_edges;i++) + { + uint64_t e = best_code[i]; + e += i % 8; + e &= 0xF; + e <<= (4 * i) % 64; + hash ^= e; + } - *p_hash = hash; - return PTM_NO_ERROR; + *p_hash = hash; + return PTM_NO_ERROR; } } diff --git a/src/USER-PTM/ptm_canonical_coloured.h b/src/USER-PTM/ptm_canonical_coloured.h index f8e2a7af5d..3ba2daebcd 100644 --- a/src/USER-PTM/ptm_canonical_coloured.h +++ b/src/USER-PTM/ptm_canonical_coloured.h @@ -1,3 +1,12 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #ifndef PTM_CANONICAL_COLOURED_H #define PTM_CANONICAL_COLOURED_H diff --git a/src/USER-PTM/ptm_constants.h b/src/USER-PTM/ptm_constants.h index f868f51e84..c3882f622c 100644 --- a/src/USER-PTM/ptm_constants.h +++ b/src/USER-PTM/ptm_constants.h @@ -1,45 +1,59 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #ifndef PTM_CONSTANTS_H #define PTM_CONSTANTS_H +#include + //------------------------------------ // definitions //------------------------------------ -#define PTM_NO_ERROR 0 +#define PTM_NO_ERROR 0 -#define PTM_CHECK_FCC (1 << 0) -#define PTM_CHECK_HCP (1 << 1) -#define PTM_CHECK_BCC (1 << 2) -#define PTM_CHECK_ICO (1 << 3) -#define PTM_CHECK_SC (1 << 4) -#define PTM_CHECK_DCUB (1 << 5) -#define PTM_CHECK_DHEX (1 << 6) -#define PTM_CHECK_NONDIAMOND (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC) -#define PTM_CHECK_ALL (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC | PTM_CHECK_DCUB | PTM_CHECK_DHEX) +#define PTM_CHECK_FCC (1 << 0) +#define PTM_CHECK_HCP (1 << 1) +#define PTM_CHECK_BCC (1 << 2) +#define PTM_CHECK_ICO (1 << 3) +#define PTM_CHECK_SC (1 << 4) +#define PTM_CHECK_DCUB (1 << 5) +#define PTM_CHECK_DHEX (1 << 6) +#define PTM_CHECK_GRAPHENE (1 << 7) +#define PTM_CHECK_DEFAULT (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC) +#define PTM_CHECK_ALL (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC | PTM_CHECK_DCUB | PTM_CHECK_DHEX | PTM_CHECK_GRAPHENE) -#define PTM_MATCH_NONE 0 -#define PTM_MATCH_FCC 1 -#define PTM_MATCH_HCP 2 -#define PTM_MATCH_BCC 3 -#define PTM_MATCH_ICO 4 -#define PTM_MATCH_SC 5 -#define PTM_MATCH_DCUB 6 -#define PTM_MATCH_DHEX 7 +#define PTM_MATCH_NONE 0 +#define PTM_MATCH_FCC 1 +#define PTM_MATCH_HCP 2 +#define PTM_MATCH_BCC 3 +#define PTM_MATCH_ICO 4 +#define PTM_MATCH_SC 5 +#define PTM_MATCH_DCUB 6 +#define PTM_MATCH_DHEX 7 +#define PTM_MATCH_GRAPHENE 8 -#define PTM_ALLOY_NONE 0 -#define PTM_ALLOY_PURE 1 -#define PTM_ALLOY_L10 2 -#define PTM_ALLOY_L12_CU 3 -#define PTM_ALLOY_L12_AU 4 -#define PTM_ALLOY_B2 5 -#define PTM_ALLOY_SIC 6 +#define PTM_ALLOY_NONE 0 +#define PTM_ALLOY_PURE 1 +#define PTM_ALLOY_L10 2 +#define PTM_ALLOY_L12_CU 3 +#define PTM_ALLOY_L12_AU 4 +#define PTM_ALLOY_B2 5 +#define PTM_ALLOY_SIC 6 +#define PTM_ALLOY_BN 7 -#define PTM_MAX_INPUT_POINTS 35 -#define PTM_MAX_NBRS 16 -#define PTM_MAX_POINTS (PTM_MAX_NBRS + 1) -#define PTM_MAX_FACETS 28 //2 * PTM_MAX_NBRS - 4 -#define PTM_MAX_EDGES 42 //3 * PTM_MAX_NBRS - 6 +#define PTM_MAX_INPUT_POINTS 19 +#define PTM_MAX_NBRS 16 +#define PTM_MAX_POINTS (PTM_MAX_NBRS + 1) +#define PTM_MAX_FACETS 28 //2 * PTM_MAX_NBRS - 4 +#define PTM_MAX_EDGES 42 //3 * PTM_MAX_NBRS - 6 //------------------------------------ @@ -52,16 +66,18 @@ #define PTM_NUM_NBRS_SC 6 #define PTM_NUM_NBRS_DCUB 16 #define PTM_NUM_NBRS_DHEX 16 +#define PTM_NUM_NBRS_GRAPHENE 9 #define PTM_NUM_POINTS_FCC (PTM_NUM_NBRS_FCC + 1) #define PTM_NUM_POINTS_HCP (PTM_NUM_NBRS_HCP + 1) #define PTM_NUM_POINTS_BCC (PTM_NUM_NBRS_BCC + 1) #define PTM_NUM_POINTS_ICO (PTM_NUM_NBRS_ICO + 1) #define PTM_NUM_POINTS_SC (PTM_NUM_NBRS_SC + 1) -#define PTM_NUM_POINTS_DCUB (PTM_NUM_NBRS_DCUB + 1) -#define PTM_NUM_POINTS_DHEX (PTM_NUM_NBRS_DHEX + 1) +#define PTM_NUM_POINTS_DCUB (PTM_NUM_NBRS_DCUB + 1) +#define PTM_NUM_POINTS_DHEX (PTM_NUM_NBRS_DHEX + 1) +#define PTM_NUM_POINTS_GRAPHENE (PTM_NUM_NBRS_GRAPHENE + 1) -const int ptm_num_nbrs[8] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS_BCC, PTM_NUM_NBRS_ICO, PTM_NUM_NBRS_SC, PTM_NUM_NBRS_DCUB, PTM_NUM_NBRS_DHEX}; +const int ptm_num_nbrs[9] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS_BCC, PTM_NUM_NBRS_ICO, PTM_NUM_NBRS_SC, PTM_NUM_NBRS_DCUB, PTM_NUM_NBRS_DHEX, PTM_NUM_NBRS_GRAPHENE}; //------------------------------------ // template structures @@ -69,106 +85,134 @@ const int ptm_num_nbrs[8] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS //these point sets have barycentre {0, 0, 0} and are scaled such that the mean neighbour distance is 1 -const double ptm_template_fcc[PTM_NUM_POINTS_FCC][3] = { { 0. , 0. , 0. }, - { 0. , 0.707106781187, 0.707106781187 }, - { 0. , -0.707106781187, -0.707106781187 }, - { 0. , 0.707106781187, -0.707106781187 }, - { 0. , -0.707106781187, 0.707106781187 }, - { 0.707106781187, 0. , 0.707106781187 }, - { -0.707106781187, 0. , -0.707106781187 }, - { 0.707106781187, 0. , -0.707106781187 }, - { -0.707106781187, 0. , 0.707106781187 }, - { 0.707106781187, 0.707106781187, 0. }, - { -0.707106781187, -0.707106781187, 0. }, - { 0.707106781187, -0.707106781187, 0. }, - { -0.707106781187, 0.707106781187, 0. } }; +const double ptm_template_fcc[PTM_NUM_POINTS_FCC][3] = { + { 0, 0, 0 }, + { sqrt(2)/2, sqrt(2)/2, 0 }, + { 0, sqrt(2)/2, sqrt(2)/2 }, + { sqrt(2)/2, 0, sqrt(2)/2 }, + { -sqrt(2)/2, -sqrt(2)/2, 0 }, + { 0, -sqrt(2)/2, -sqrt(2)/2 }, + { -sqrt(2)/2, 0, -sqrt(2)/2 }, + { -sqrt(2)/2, sqrt(2)/2, 0 }, + { 0, -sqrt(2)/2, sqrt(2)/2 }, + { -sqrt(2)/2, 0, sqrt(2)/2 }, + { sqrt(2)/2, -sqrt(2)/2, 0 }, + { 0, sqrt(2)/2, -sqrt(2)/2 }, + { sqrt(2)/2, 0, -sqrt(2)/2 }, +}; -const double ptm_template_hcp[PTM_NUM_POINTS_HCP][3] = { { 0. , 0. , 0. }, - { 0.707106781186, 0. , 0.707106781186 }, - { -0.235702260395, -0.942809041583, -0.235702260395 }, - { 0.707106781186, 0.707106781186, 0. }, - { -0.235702260395, -0.235702260395, -0.942809041583 }, - { 0. , 0.707106781186, 0.707106781186 }, - { -0.942809041583, -0.235702260395, -0.235702260395 }, - { -0.707106781186, 0.707106781186, 0. }, - { 0. , 0.707106781186, -0.707106781186 }, - { 0.707106781186, 0. , -0.707106781186 }, - { 0.707106781186, -0.707106781186, 0. }, - { -0.707106781186, 0. , 0.707106781186 }, - { 0. , -0.707106781186, 0.707106781186 } }; +const double ptm_template_hcp[PTM_NUM_POINTS_HCP][3] = { + { 0, 0, 0 }, + { 0.5, -sqrt(3)/2, 0 }, + { -1, 0, 0 }, + { -0.5, sqrt(3)/6, -sqrt(6)/3 }, + { 0.5, sqrt(3)/6, -sqrt(6)/3 }, + { 0, -sqrt(3)/3, -sqrt(6)/3 }, + { -0.5, sqrt(3)/2, 0 }, + { 0.5, sqrt(3)/2, 0 }, + { 1, 0, 0 }, + { -0.5, -sqrt(3)/2, 0 }, + { 0, -sqrt(3)/3, sqrt(6)/3 }, + { 0.5, sqrt(3)/6, sqrt(6)/3 }, + { -0.5, sqrt(3)/6, sqrt(6)/3 }, +}; -const double ptm_template_bcc[PTM_NUM_POINTS_BCC][3] = { { 0. , 0. , 0. }, - { -0.541451884327, -0.541451884327, -0.541451884327 }, - { 0.541451884327, 0.541451884327, 0.541451884327 }, - { 0.541451884327, -0.541451884327, -0.541451884327 }, - { -0.541451884327, 0.541451884327, 0.541451884327 }, - { -0.541451884327, 0.541451884327, -0.541451884327 }, - { 0.541451884327, -0.541451884327, 0.541451884327 }, - { -0.541451884327, -0.541451884327, 0.541451884327 }, - { 0.541451884327, 0.541451884327, -0.541451884327 }, - { 0. , 0. , -1.082903768655 }, - { 0. , 0. , 1.082903768655 }, - { 0. , -1.082903768655, 0. }, - { 0. , 1.082903768655, 0. }, - { -1.082903768655, 0. , 0. }, - { 1.082903768655, 0. , 0. } }; +const double ptm_template_bcc[PTM_NUM_POINTS_BCC][3] = { + { 0, 0, 0 }, + { 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2 }, + { 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2 }, + { 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3 }, + { 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2 }, + { 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2 }, + { 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3 }, + { 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3 }, + { 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3 }, + { 14*sqrt(3)/3-7, 0, 0 }, + { 7-14*sqrt(3)/3, 0, 0 }, + { 0, 14*sqrt(3)/3-7, 0 }, + { 0, 7-14*sqrt(3)/3, 0 }, + { 0, 0, 14*sqrt(3)/3-7 }, + { 0, 0, 7-14*sqrt(3)/3 }, +}; -const double ptm_template_ico[PTM_NUM_POINTS_ICO][3] = { { 0. , 0. , 0. }, - { 0. , 0.525731112119, 0.850650808352 }, - { 0. , -0.525731112119, -0.850650808352 }, - { 0. , 0.525731112119, -0.850650808352 }, - { 0. , -0.525731112119, 0.850650808352 }, - { -0.525731112119, -0.850650808352, 0. }, - { 0.525731112119, 0.850650808352, 0. }, - { 0.525731112119, -0.850650808352, 0. }, - { -0.525731112119, 0.850650808352, 0. }, - { -0.850650808352, 0. , -0.525731112119 }, - { 0.850650808352, 0. , 0.525731112119 }, - { 0.850650808352, 0. , -0.525731112119 }, - { -0.850650808352, 0. , 0.525731112119 } }; +const double ptm_template_ico[PTM_NUM_POINTS_ICO][3] = { + { 0, 0, 0 }, + { 0, 0, 1 }, + { 0, 0, -1 }, + { -sqrt((5-sqrt(5))/10), (5+sqrt(5))/10, -sqrt(5)/5 }, + { sqrt((5-sqrt(5))/10), -(5+sqrt(5))/10, sqrt(5)/5 }, + { 0, -2*sqrt(5)/5, -sqrt(5)/5 }, + { 0, 2*sqrt(5)/5, sqrt(5)/5 }, + { sqrt((5+sqrt(5))/10), -(5-sqrt(5))/10, -sqrt(5)/5 }, + { -sqrt((5+sqrt(5))/10), (5-sqrt(5))/10, sqrt(5)/5 }, + { -sqrt((5+sqrt(5))/10), -(5-sqrt(5))/10, -sqrt(5)/5 }, + { sqrt((5+sqrt(5))/10), (5-sqrt(5))/10, sqrt(5)/5 }, + { sqrt((5-sqrt(5))/10), (5+sqrt(5))/10, -sqrt(5)/5 }, + { -sqrt((5-sqrt(5))/10), -(5+sqrt(5))/10, sqrt(5)/5 }, +}; -const double ptm_template_sc[PTM_NUM_POINTS_SC][3] = { { 0. , 0. , 0. }, - { 0. , 0. , -1. }, - { 0. , 0. , 1. }, - { 0. , -1. , 0. }, - { 0. , 1. , 0. }, - { -1. , 0. , 0. }, - { 1. , 0. , 0. } }; +const double ptm_template_sc[PTM_NUM_POINTS_SC][3] = { + { 0, 0, 0 }, + { 0, 0, -1 }, + { 0, 0, 1 }, + { 0, -1, 0 }, + { 0, 1, 0 }, + { -1, 0, 0 }, + { 1, 0, 0 }, +}; -const double ptm_template_dcub[PTM_NUM_POINTS_DCUB][3] = { { 0. , 0. , 0. }, - { -0.391491627053, 0.391491627053, 0.391491627053 }, - { -0.391491627053, -0.391491627053, -0.391491627053 }, - { 0.391491627053, -0.391491627053, 0.391491627053 }, - { 0.391491627053, 0.391491627053, -0.391491627053 }, - { -0.782983254107, 0. , 0.782983254107 }, - { -0.782983254107, 0.782983254107, 0. }, - { 0. , 0.782983254107, 0.782983254107 }, - { -0.782983254107, -0.782983254107, 0. }, - { -0.782983254107, 0. , -0.782983254107 }, - { 0. , -0.782983254107, -0.782983254107 }, - { 0. , -0.782983254107, 0.782983254107 }, - { 0.782983254107, -0.782983254107, 0. }, - { 0.782983254107, 0. , 0.782983254107 }, - { 0. , 0.782983254107, -0.782983254107 }, - { 0.782983254107, 0. , -0.782983254107 }, - { 0.782983254107, 0.782983254107, 0. } }; +const double ptm_template_dcub[PTM_NUM_POINTS_DCUB][3] = { + { 0, 0, 0 }, + { 4/(sqrt(3)+6*sqrt(2)), 4/(sqrt(3)+6*sqrt(2)), 4/(sqrt(3)+6*sqrt(2)) }, + { 4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) }, + { -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), 4/(sqrt(3)+6*sqrt(2)) }, + { -4/(sqrt(3)+6*sqrt(2)), 4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) }, + { 8/(sqrt(3)+6*sqrt(2)), 8/(sqrt(3)+6*sqrt(2)), 0 }, + { 0, 8/(sqrt(3)+6*sqrt(2)), 8/(sqrt(3)+6*sqrt(2)) }, + { 8/(sqrt(3)+6*sqrt(2)), 0, 8/(sqrt(3)+6*sqrt(2)) }, + { 0, -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) }, + { 8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)), 0 }, + { 8/(sqrt(3)+6*sqrt(2)), 0, -8/(sqrt(3)+6*sqrt(2)) }, + { -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)), 0 }, + { 0, -8/(sqrt(3)+6*sqrt(2)), 8/(sqrt(3)+6*sqrt(2)) }, + { -8/(sqrt(3)+6*sqrt(2)), 0, 8/(sqrt(3)+6*sqrt(2)) }, + { -8/(sqrt(3)+6*sqrt(2)), 0, -8/(sqrt(3)+6*sqrt(2)) }, + { -8/(sqrt(3)+6*sqrt(2)), 8/(sqrt(3)+6*sqrt(2)), 0 }, + { 0, 8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) }, +}; + +const double ptm_template_dhex[PTM_NUM_POINTS_DHEX][3] = { + { 0, 0, 0 }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { 0, -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) }, + { 0, 0, 4*sqrt(3)/(sqrt(3)+6*sqrt(2)) }, + { -8*sqrt(2)/(sqrt(3)+6*sqrt(2)), 0, 0 }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { 0, -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), -4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(sqrt(3)+6*sqrt(2)), 0 }, + { 8*sqrt(2)/(sqrt(3)+6*sqrt(2)), 0, 0 }, + { 0, -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { 4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, + { -4*sqrt(2)/(sqrt(3)+6*sqrt(2)), 4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), 16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) }, +}; + +const double ptm_template_graphene[PTM_NUM_POINTS_GRAPHENE][3] = { + { 0, 0, 0 }, + { 0, -3./11+6*sqrt(3)/11, 0 }, + { -3*sqrt(3)/22+9./11, -3*sqrt(3)/11+3./22, 0 }, + { -9./11+3*sqrt(3)/22, -3*sqrt(3)/11+3./22, 0 }, + { -9./11+3*sqrt(3)/22, -9./22+9*sqrt(3)/11, 0 }, + { -3*sqrt(3)/22+9./11, -9./22+9*sqrt(3)/11, 0 }, + { -3*sqrt(3)/11+18./11, 0, 0 }, + { -3*sqrt(3)/22+9./11, -9*sqrt(3)/11+9./22, 0 }, + { -9./11+3*sqrt(3)/22, -9*sqrt(3)/11+9./22, 0 }, + { -18./11+3*sqrt(3)/11, 0, 0 }, +}; -const double ptm_template_dhex[PTM_NUM_POINTS_DHEX][3] = { { 0. , 0. , 0. }, - { -0.391491627053, -0.391491627053, -0.391491627053 }, - { 0.391491627053, -0.391491627053, 0.391491627053 }, - { -0.391491627053, 0.391491627053, 0.391491627053 }, - { 0.391491627053, 0.391491627053, -0.391491627053 }, - { -0.260994418036, -1.043977672142, -0.260994418036 }, - { -1.043977672142, -0.260994418036, -0.260994418036 }, - { -0.260994418036, -0.260994418036, -1.043977672142 }, - { 0.782983254107, 0. , 0.782983254107 }, - { 0.782983254107, -0.782983254107, 0. }, - { 0. , -0.782983254107, 0.782983254107 }, - { 0. , 0.782983254107, 0.782983254107 }, - { -0.782983254107, 0.782983254107, 0. }, - { -0.782983254107, 0. , 0.782983254107 }, - { 0.782983254107, 0.782983254107, 0. }, - { 0. , 0.782983254107, -0.782983254107 }, - { 0.782983254107, 0. , -0.782983254107 } }; #endif diff --git a/src/USER-PTM/ptm_convex_hull_incremental.cpp b/src/USER-PTM/ptm_convex_hull_incremental.cpp index 2b5972261b..45643ec515 100644 --- a/src/USER-PTM/ptm_convex_hull_incremental.cpp +++ b/src/USER-PTM/ptm_convex_hull_incremental.cpp @@ -1,3 +1,12 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #include #include #include @@ -15,351 +24,351 @@ namespace ptm { static double norm_squared(double* p) { - double x = p[0]; - double y = p[1]; - double z = p[2]; + double x = p[0]; + double y = p[1]; + double z = p[2]; - return x*x + y*y + z*z; + return x*x + y*y + z*z; } static double dot_product(const double* a, const double* b) { - return a[0]*b[0] + a[1]*b[1] + a[2]*b[2]; + return a[0]*b[0] + a[1]*b[1] + a[2]*b[2]; } static void cross_product(double* a, double* b, double* c) { - c[0] = a[1] * b[2] - a[2] * b[1]; - c[1] = a[2] * b[0] - a[0] * b[2]; - c[2] = a[0] * b[1] - a[1] * b[0]; + c[0] = a[1] * b[2] - a[2] * b[1]; + c[1] = a[2] * b[0] - a[0] * b[2]; + c[2] = a[0] * b[1] - a[1] * b[0]; } static void calculate_plane_normal(const double (*points)[3], int a, int b, int c, double* plane_normal) { - double u[3] = { points[b][0] - points[a][0], - points[b][1] - points[a][1], - points[b][2] - points[a][2] }; + double u[3] = { points[b][0] - points[a][0], + points[b][1] - points[a][1], + points[b][2] - points[a][2] }; - double v[3] = { points[c][0] - points[a][0], - points[c][1] - points[a][1], - points[c][2] - points[a][2] }; + double v[3] = { points[c][0] - points[a][0], + points[c][1] - points[a][1], + points[c][2] - points[a][2] }; - cross_product(u, v, plane_normal); - double norm = sqrt(norm_squared(plane_normal)); - plane_normal[0] /= norm; - plane_normal[1] /= norm; - plane_normal[2] /= norm; + cross_product(u, v, plane_normal); + double norm = sqrt(norm_squared(plane_normal)); + plane_normal[0] /= norm; + plane_normal[1] /= norm; + plane_normal[2] /= norm; } static double point_plane_distance(const double* w, const double* plane_point, const double* plane_cross) { - return plane_cross[0] * (plane_point[0] - w[0]) - + plane_cross[1] * (plane_point[1] - w[1]) - + plane_cross[2] * (plane_point[2] - w[2]); + return plane_cross[0] * (plane_point[0] - w[0]) + + plane_cross[1] * (plane_point[1] - w[1]) + + plane_cross[2] * (plane_point[2] - w[2]); } static bool calc_max_extent(int num_points, const double (*points)[3], int* min_index, int* max_index) { - for (int j=0;j<3;j++) - { - double dmin = DBL_MAX, dmax = -DBL_MAX; - int imin = 0, imax = 0; + for (int j=0;j<3;j++) + { + double dmin = DBL_MAX, dmax = -DBL_MAX; + int imin = 0, imax = 0; - for (int i = 0;i dmax) - { - dmax = d; - imax = i; - } - } + for (int i = 0;i dmax) + { + dmax = d; + imax = i; + } + } - if (imin == imax) - return false; //degenerate point set + if (imin == imax) + return false; //degenerate point set - min_index[j] = imin; - max_index[j] = imax; - } + min_index[j] = imin; + max_index[j] = imax; + } - return true; + return true; } static bool find_third_point(int num_points, const double (*points)[3], int a, int b, int* p_c) { - const double* x1 = points[a]; - const double* x2 = points[b]; + const double* x1 = points[a]; + const double* x2 = points[b]; - double x2x1[3] = {x2[0] - x1[0], x2[1] - x1[1], x2[2] - x1[2]}; - double ns_x2x1 = norm_squared(x2x1); + double x2x1[3] = {x2[0] - x1[0], x2[1] - x1[1], x2[2] - x1[2]}; + double ns_x2x1 = norm_squared(x2x1); - int bi = -1; - double max_dist = 0.0; - for (int i = 0;i max_dist) - { - max_dist = dist; - bi = i; - } - } + if (dist > max_dist) + { + max_dist = dist; + bi = i; + } + } - *p_c = bi; - return max_dist > TOLERANCE; + *p_c = bi; + return max_dist > TOLERANCE; } static bool find_fourth_point(int num_points, const double (*points)[3], int a, int b, int c, int* p_d) { - double plane_normal[3]; - calculate_plane_normal(points, a, b, c, plane_normal); + double plane_normal[3]; + calculate_plane_normal(points, a, b, c, plane_normal); - int bi = -1; - double max_dist = 0.0; - for (int i = 0;i max_dist) - { - max_dist = dist; - bi = i; - } - } + const double* x0 = points[i]; + double dist = fabs(point_plane_distance(x0, points[a], plane_normal)); + if (dist > max_dist) + { + max_dist = dist; + bi = i; + } + } - *p_d = bi; - return max_dist > TOLERANCE; + *p_d = bi; + return max_dist > TOLERANCE; } static int initial_simplex(int num_points, const double (*points)[3], int* initial_vertices) { - int min_index[3] = {0}; - int max_index[3] = {0}; - if (!calc_max_extent(num_points, points, min_index, max_index)) - return -1; + int min_index[3] = {0}; + int max_index[3] = {0}; + if (!calc_max_extent(num_points, points, min_index, max_index)) + return -1; - int bi = -1; - double max_dist = 0.0; - for (int i = 0;i<3;i++) - { - int a = min_index[i], b = max_index[i]; - double delta[3] = { points[a][0] - points[b][0], - points[a][1] - points[b][1], - points[a][2] - points[b][2] }; - double dist = norm_squared(delta); - if (dist > max_dist) - { - bi = i; - max_dist = dist; - } - } + int bi = -1; + double max_dist = 0.0; + for (int i = 0;i<3;i++) + { + int a = min_index[i], b = max_index[i]; + double delta[3] = { points[a][0] - points[b][0], + points[a][1] - points[b][1], + points[a][2] - points[b][2] }; + double dist = norm_squared(delta); + if (dist > max_dist) + { + bi = i; + max_dist = dist; + } + } - //first two points are (a, b) - int a = min_index[bi], b = max_index[bi], c = -1, d = -1; + //first two points are (a, b) + int a = min_index[bi], b = max_index[bi], c = -1, d = -1; - if (!find_third_point(num_points, points, a, b, &c)) - return -2; + if (!find_third_point(num_points, points, a, b, &c)) + return -2; - if (!find_fourth_point(num_points, points, a, b, c, &d)) - return -3; + if (!find_fourth_point(num_points, points, a, b, c, &d)) + return -3; - initial_vertices[0] = a; - initial_vertices[1] = b; - initial_vertices[2] = c; - initial_vertices[3] = d; - return 0; + initial_vertices[0] = a; + initial_vertices[1] = b; + initial_vertices[2] = c; + initial_vertices[3] = d; + return 0; } static bool visible(const double* w, const double* plane_point, const double* plane_normal) { - return point_plane_distance(w, plane_point, plane_normal) > 0; + return point_plane_distance(w, plane_point, plane_normal) > 0; } void add_facet(const double (*points)[3], int a, int b, int c, int8_t* facet, double* plane_normal, double* barycentre) { - calculate_plane_normal(points, a, b, c, plane_normal); - if (visible(barycentre, points[a], plane_normal)) - { - plane_normal[0] = -plane_normal[0]; - plane_normal[1] = -plane_normal[1]; - plane_normal[2] = -plane_normal[2]; + calculate_plane_normal(points, a, b, c, plane_normal); + if (visible(barycentre, points[a], plane_normal)) + { + plane_normal[0] = -plane_normal[0]; + plane_normal[1] = -plane_normal[1]; + plane_normal[2] = -plane_normal[2]; - facet[0] = b; - facet[1] = a; - facet[2] = c; - } - else - { - facet[0] = a; - facet[1] = b; - facet[2] = c; - } + facet[0] = b; + facet[1] = a; + facet[2] = c; + } + else + { + facet[0] = a; + facet[1] = b; + facet[2] = c; + } } static int initialize_convex_hull(int num_points, const double (*points)[3], int8_t facets[][3], double plane_normal[][3], bool* processed, int* initial_vertices, double* barycentre) { - memset(processed, 0, PTM_MAX_POINTS * sizeof(bool)); - memset(barycentre, 0, 3 * sizeof(double)); - int ret = initial_simplex(num_points, points, initial_vertices); - if (ret != 0) - return ret; + memset(processed, 0, PTM_MAX_POINTS * sizeof(bool)); + memset(barycentre, 0, 3 * sizeof(double)); + int ret = initial_simplex(num_points, points, initial_vertices); + if (ret != 0) + return ret; - for (int i = 0;i<4;i++) - { - int a = initial_vertices[i]; - processed[a] = true; + for (int i = 0;i<4;i++) + { + int a = initial_vertices[i]; + processed[a] = true; - barycentre[0] += points[a][0]; - barycentre[1] += points[a][1]; - barycentre[2] += points[a][2]; - } - barycentre[0] /= 4; - barycentre[1] /= 4; - barycentre[2] /= 4; + barycentre[0] += points[a][0]; + barycentre[1] += points[a][1]; + barycentre[2] += points[a][2]; + } + barycentre[0] /= 4; + barycentre[1] /= 4; + barycentre[2] /= 4; - add_facet(points, initial_vertices[0], initial_vertices[1], initial_vertices[2], facets[0], plane_normal[0], barycentre); - add_facet(points, initial_vertices[0], initial_vertices[1], initial_vertices[3], facets[1], plane_normal[1], barycentre); - add_facet(points, initial_vertices[0], initial_vertices[2], initial_vertices[3], facets[2], plane_normal[2], barycentre); - add_facet(points, initial_vertices[1], initial_vertices[2], initial_vertices[3], facets[3], plane_normal[3], barycentre); - return 0; + add_facet(points, initial_vertices[0], initial_vertices[1], initial_vertices[2], facets[0], plane_normal[0], barycentre); + add_facet(points, initial_vertices[0], initial_vertices[1], initial_vertices[3], facets[1], plane_normal[1], barycentre); + add_facet(points, initial_vertices[0], initial_vertices[2], initial_vertices[3], facets[2], plane_normal[2], barycentre); + add_facet(points, initial_vertices[1], initial_vertices[2], initial_vertices[3], facets[3], plane_normal[3], barycentre); + return 0; } int get_convex_hull(int num_points, const double (*points)[3], convexhull_t* ch, int8_t simplex[][3]) { - assert( num_points == PTM_NUM_POINTS_FCC - || num_points == PTM_NUM_POINTS_HCP - || num_points == PTM_NUM_POINTS_BCC - || num_points == PTM_NUM_POINTS_ICO - || num_points == PTM_NUM_POINTS_SC - || num_points == PTM_NUM_POINTS_DCUB - || num_points == PTM_NUM_POINTS_DHEX); + assert( num_points == PTM_NUM_POINTS_FCC + || num_points == PTM_NUM_POINTS_HCP + || num_points == PTM_NUM_POINTS_BCC + || num_points == PTM_NUM_POINTS_ICO + || num_points == PTM_NUM_POINTS_SC + || num_points == PTM_NUM_POINTS_DCUB + || num_points == PTM_NUM_POINTS_DHEX); - int ret = 0; - int num_prev = ch->num_prev; - ch->num_prev = num_points; - if (!ch->ok || 0) - { - ret = initialize_convex_hull(num_points, points, ch->facets, ch->plane_normal, ch->processed, ch->initial_vertices, ch->barycentre); - if (ret != 0) - return ret; + int ret = 0; + int num_prev = ch->num_prev; + ch->num_prev = num_points; + if (!ch->ok || 0) + { + ret = initialize_convex_hull(num_points, points, ch->facets, ch->plane_normal, ch->processed, ch->initial_vertices, ch->barycentre); + if (ret != 0) + return ret; - ch->num_facets = 4; - num_prev = 0; - } + ch->num_facets = 4; + num_prev = 0; + } - for (int i = num_prev;iprocessed[i]) - continue; - ch->processed[i] = true; + for (int i = num_prev;iprocessed[i]) + continue; + ch->processed[i] = true; - int num_to_add = 0; - int8_t to_add[PTM_MAX_FACETS][3]; - int8_t edge_visible[PTM_MAX_POINTS][PTM_MAX_POINTS]; - memset(edge_visible, 0, sizeof(int8_t) * PTM_MAX_POINTS * PTM_MAX_POINTS); - for (int j = 0;jnum_facets;j++) - { - int a = ch->facets[j][0]; - int b = ch->facets[j][1]; - int c = ch->facets[j][2]; + int num_to_add = 0; + int8_t to_add[PTM_MAX_FACETS][3]; + int8_t edge_visible[PTM_MAX_POINTS][PTM_MAX_POINTS]; + memset(edge_visible, 0, sizeof(int8_t) * PTM_MAX_POINTS * PTM_MAX_POINTS); + for (int j = 0;jnum_facets;j++) + { + int a = ch->facets[j][0]; + int b = ch->facets[j][1]; + int c = ch->facets[j][2]; - int u = 0, v = 0, w = 0; + int u = 0, v = 0, w = 0; - double distance = point_plane_distance(points[i], points[a], ch->plane_normal[j]); - bool vis = distance > TOLERANCE; - if (vis) - { - u = edge_visible[a][b] |= VISIBLE; - edge_visible[b][a] |= VISIBLE; + double distance = point_plane_distance(points[i], points[a], ch->plane_normal[j]); + bool vis = distance > TOLERANCE; + if (vis) + { + u = edge_visible[a][b] |= VISIBLE; + edge_visible[b][a] |= VISIBLE; - v = edge_visible[b][c] |= VISIBLE; - edge_visible[c][b] |= VISIBLE; + v = edge_visible[b][c] |= VISIBLE; + edge_visible[c][b] |= VISIBLE; - w = edge_visible[c][a] |= VISIBLE; - edge_visible[a][c] |= VISIBLE; + w = edge_visible[c][a] |= VISIBLE; + edge_visible[a][c] |= VISIBLE; - memcpy(ch->facets[j], ch->facets[ch->num_facets-1], 3 * sizeof(int8_t)); - memcpy(ch->plane_normal[j], ch->plane_normal[ch->num_facets-1], 3 * sizeof(double)); - ch->num_facets--; - j--; - } - else - { - u = edge_visible[a][b] |= INVISIBLE; - edge_visible[b][a] |= INVISIBLE; + memcpy(ch->facets[j], ch->facets[ch->num_facets-1], 3 * sizeof(int8_t)); + memcpy(ch->plane_normal[j], ch->plane_normal[ch->num_facets-1], 3 * sizeof(double)); + ch->num_facets--; + j--; + } + else + { + u = edge_visible[a][b] |= INVISIBLE; + edge_visible[b][a] |= INVISIBLE; - v = edge_visible[b][c] |= INVISIBLE; - edge_visible[c][b] |= INVISIBLE; + v = edge_visible[b][c] |= INVISIBLE; + edge_visible[c][b] |= INVISIBLE; - w = edge_visible[c][a] |= INVISIBLE; - edge_visible[a][c] |= INVISIBLE; - } + w = edge_visible[c][a] |= INVISIBLE; + edge_visible[a][c] |= INVISIBLE; + } - if (u == BOTH) - { - to_add[num_to_add][0] = i; - to_add[num_to_add][1] = a; - to_add[num_to_add][2] = b; - num_to_add++; - } + if (u == BOTH) + { + to_add[num_to_add][0] = i; + to_add[num_to_add][1] = a; + to_add[num_to_add][2] = b; + num_to_add++; + } - if (v == BOTH) - { - to_add[num_to_add][0] = i; - to_add[num_to_add][1] = b; - to_add[num_to_add][2] = c; - num_to_add++; - } + if (v == BOTH) + { + to_add[num_to_add][0] = i; + to_add[num_to_add][1] = b; + to_add[num_to_add][2] = c; + num_to_add++; + } - if (w == BOTH) - { - to_add[num_to_add][0] = i; - to_add[num_to_add][1] = c; - to_add[num_to_add][2] = a; - num_to_add++; - } - } + if (w == BOTH) + { + to_add[num_to_add][0] = i; + to_add[num_to_add][1] = c; + to_add[num_to_add][2] = a; + num_to_add++; + } + } - for (int j = 0;jnum_facets >= PTM_MAX_FACETS) - return -4; + for (int j = 0;jnum_facets >= PTM_MAX_FACETS) + return -4; - add_facet(points, to_add[j][0], to_add[j][1], to_add[j][2], ch->facets[ch->num_facets], ch->plane_normal[ch->num_facets], ch->barycentre); ch->num_facets++; - } - } + add_facet(points, to_add[j][0], to_add[j][1], to_add[j][2], ch->facets[ch->num_facets], ch->plane_normal[ch->num_facets], ch->barycentre); ch->num_facets++; + } + } - for (int i=0;inum_facets;i++) - { - int a = ch->facets[i][0]; - int b = ch->facets[i][1]; - int c = ch->facets[i][2]; - if (a == 0 || b == 0 || c == 0) - return 1; //central atom contained in convex hull + for (int i=0;inum_facets;i++) + { + int a = ch->facets[i][0]; + int b = ch->facets[i][1]; + int c = ch->facets[i][2]; + if (a == 0 || b == 0 || c == 0) + return 1; //central atom contained in convex hull - simplex[i][0] = a - 1; - simplex[i][1] = b - 1; - simplex[i][2] = c - 1; - } + simplex[i][0] = a - 1; + simplex[i][1] = b - 1; + simplex[i][2] = c - 1; + } - return ret; + return ret; } } diff --git a/src/USER-PTM/ptm_convex_hull_incremental.h b/src/USER-PTM/ptm_convex_hull_incremental.h index 6474723907..1d51ae4dec 100644 --- a/src/USER-PTM/ptm_convex_hull_incremental.h +++ b/src/USER-PTM/ptm_convex_hull_incremental.h @@ -1,3 +1,12 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #ifndef PTM_CONVEX_HULL_INCREMENTAL_H #define PTM_CONVEX_HULL_INCREMENTAL_H @@ -10,14 +19,14 @@ namespace ptm { typedef struct { - int8_t facets[PTM_MAX_FACETS][3]; - double plane_normal[PTM_MAX_FACETS][3]; - bool processed[PTM_MAX_POINTS]; - int initial_vertices[4]; - double barycentre[3]; - int num_facets; - int num_prev; - bool ok; + int8_t facets[PTM_MAX_FACETS][3]; + double plane_normal[PTM_MAX_FACETS][3]; + bool processed[PTM_MAX_POINTS]; + int initial_vertices[4]; + double barycentre[3]; + int num_facets; + int num_prev; + bool ok; } convexhull_t; diff --git a/src/USER-PTM/ptm_deformation_gradient.cpp b/src/USER-PTM/ptm_deformation_gradient.cpp index fc851920a6..2715c21aab 100644 --- a/src/USER-PTM/ptm_deformation_gradient.cpp +++ b/src/USER-PTM/ptm_deformation_gradient.cpp @@ -1,39 +1,48 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #include "ptm_deformation_gradient.h" namespace ptm { void calculate_deformation_gradient(int num_points, const double (*ideal_points)[3], int8_t* mapping, double (*normalized)[3], const double (*penrose)[3], double* F, double* res) { - for (int i = 0;i<3;i++) - { - for (int j = 0;j<3;j++) - { - double acc = 0.0; - for (int k = 0;k #include #include "ptm_graph_tools.h" @@ -8,48 +17,48 @@ namespace ptm { bool build_facet_map(int num_facets, int8_t facets[][3], int8_t common[PTM_MAX_NBRS][PTM_MAX_NBRS]) { - memset(common, -1, sizeof(int8_t) * PTM_MAX_NBRS * PTM_MAX_NBRS); + memset(common, -1, sizeof(int8_t) * PTM_MAX_NBRS * PTM_MAX_NBRS); - for (int i = 0;i +#include +#include +#include #include #include #include -#include -#include -#include -#include -#include "ptm_convex_hull_incremental.h" -#include "ptm_graph_data.h" -#include "ptm_deformation_gradient.h" -#include "ptm_alloy_types.h" -#include "ptm_neighbour_ordering.h" -#include "ptm_normalize_vertices.h" -#include "ptm_quat.h" -#include "ptm_polar.h" -#include "ptm_initialize_data.h" -#include "ptm_structure_matcher.h" -#include "ptm_functions.h" -#include "ptm_constants.h" +static double calculate_interatomic_distance(int type, double scale) { + assert(type >= 1 && type <= 8); -//todo: verify that c == norm(template[1]) -static double calculate_interatomic_distance(int type, double scale) -{ - assert(type >= 1 && type <= 7); - double c[8] = {0, 1, 1, (7. - 3.5 * sqrt(3)), 1, 1, sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)), sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3))}; - return c[type] / scale; + // these values should be equal to norm(template[1]) + double c[9] = {0, + 1, + 1, + (7. - 3.5 * sqrt(3)), + 1, + 1, + sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)), + sqrt(3) * 4. / (6 * sqrt(2) + sqrt(3)), + -3. / 11 + 6 * sqrt(3) / 11}; + return c[type] / scale; } -static double calculate_lattice_constant(int type, double interatomic_distance) -{ - assert(type >= 1 && type <= 7); - double c[8] = {0, 2 / sqrt(2), 2 / sqrt(2), 2. / sqrt(3), 2 / sqrt(2), 1, 4 / sqrt(3), 4 / sqrt(3)}; - return c[type] * interatomic_distance; +static double calculate_lattice_constant(int type, + double interatomic_distance) { + assert(type >= 1 && type <= 8); + double c[9] = {0, 2 / sqrt(2), 2 / sqrt(2), 2. / sqrt(3), 2 / sqrt(2), + 1, 4 / sqrt(3), 4 / sqrt(3), sqrt(3)}; + return c[type] * interatomic_distance; } -static int rotate_into_fundamental_zone(int type, double* q) -{ - if (type == PTM_MATCH_SC) return ptm::rotate_quaternion_into_cubic_fundamental_zone(q); - if (type == PTM_MATCH_FCC) return ptm::rotate_quaternion_into_cubic_fundamental_zone(q); - if (type == PTM_MATCH_BCC) return ptm::rotate_quaternion_into_cubic_fundamental_zone(q); - if (type == PTM_MATCH_ICO) return ptm::rotate_quaternion_into_icosahedral_fundamental_zone(q); - if (type == PTM_MATCH_HCP) return ptm::rotate_quaternion_into_hcp_fundamental_zone(q); - if (type == PTM_MATCH_DCUB) return ptm::rotate_quaternion_into_diamond_cubic_fundamental_zone(q); - if (type == PTM_MATCH_DHEX) return ptm::rotate_quaternion_into_diamond_hexagonal_fundamental_zone(q); - return -1; +static int rotate_into_fundamental_zone(int type, + bool output_conventional_orientation, + double *q) { + if (type == PTM_MATCH_SC) + return ptm::rotate_quaternion_into_cubic_fundamental_zone(q); + if (type == PTM_MATCH_FCC) + return ptm::rotate_quaternion_into_cubic_fundamental_zone(q); + if (type == PTM_MATCH_BCC) + return ptm::rotate_quaternion_into_cubic_fundamental_zone(q); + if (type == PTM_MATCH_ICO) + return ptm::rotate_quaternion_into_icosahedral_fundamental_zone(q); + + if (type == PTM_MATCH_HCP || type == PTM_MATCH_GRAPHENE) { + if (output_conventional_orientation) { + return ptm::rotate_quaternion_into_hcp_conventional_fundamental_zone(q); + } else { + return ptm::rotate_quaternion_into_hcp_fundamental_zone(q); + } + } + + if (type == PTM_MATCH_DCUB) { + if (output_conventional_orientation) { + return ptm::rotate_quaternion_into_cubic_fundamental_zone(q); + } else { + return ptm::rotate_quaternion_into_diamond_cubic_fundamental_zone(q); + } + } + + if (type == PTM_MATCH_DHEX) { + if (output_conventional_orientation) { + return ptm::rotate_quaternion_into_hcp_conventional_fundamental_zone(q); + } else { + return ptm::rotate_quaternion_into_diamond_hexagonal_fundamental_zone(q); + } + } + + return -1; } -static void order_points(ptm_local_handle_t local_handle, int num_points, double (*unpermuted_points)[3], int32_t* unpermuted_numbers, bool topological_ordering, - int8_t* ordering, double (*points)[3], int32_t* numbers) -{ - if (topological_ordering) - { - double normalized_points[PTM_MAX_INPUT_POINTS][3]; - ptm::normalize_vertices(num_points, unpermuted_points, normalized_points); - int ret = ptm::calculate_neighbour_ordering((void*)local_handle, num_points, (const double (*)[3])normalized_points, ordering); - if (ret != 0) - topological_ordering = false; - } +static void output_data(ptm::result_t *res, double (*points)[3], + int32_t *numbers, size_t *ordering, + bool output_conventional_orientation, int32_t *p_type, + int32_t *p_alloy_type, double *p_scale, double *p_rmsd, + double *q, double *F, double *F_res, double *U, + double *P, double *p_interatomic_distance, + double *p_lattice_constant, size_t *output_indices) { + const ptm::refdata_t *ref = res->ref_struct; + if (ref == NULL) + return; - if (!topological_ordering) - for (int i=0;itype; + if (p_alloy_type != NULL) + *p_alloy_type = ptm::find_alloy_type(ref, res->mapping, numbers); - for (int i=0;itype, + output_conventional_orientation, res->q); + //todo: return if bi == -1 + if (bi != -1) + { + if (output_conventional_orientation & (ref->type == PTM_MATCH_HCP || ref->type == PTM_MATCH_GRAPHENE || ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX)) + { + for (int i = 0; i < ref->num_nbrs + 1; i++) + temp[ref->mapping_conventional[bi][i]] = res->mapping[i]; + } + else + { + for (int i = 0; i < ref->num_nbrs + 1; i++) + temp[ref->mapping[bi][i]] = res->mapping[i]; + } + } - if (unpermuted_numbers != NULL) - numbers[i] = unpermuted_numbers[ordering[i]]; - } + memcpy(res->mapping, temp, (ref->num_nbrs + 1) * sizeof(int8_t)); + + if (F != NULL && F_res != NULL) { + double scaled_points[PTM_MAX_INPUT_POINTS][3]; + + ptm::subtract_barycentre(ref->num_nbrs + 1, points, scaled_points); + for (int i = 0; i < ref->num_nbrs + 1; i++) { + scaled_points[i][0] *= res->scale; + scaled_points[i][1] *= res->scale; + scaled_points[i][2] *= res->scale; + } + + const double (*ref_template)[3] = ref->points; + const double (*ref_penrose)[3] = ref->penrose; + if (output_conventional_orientation & (ref->type == PTM_MATCH_HCP || ref->type == PTM_MATCH_GRAPHENE || ref->type == PTM_MATCH_DCUB || ref->type == PTM_MATCH_DHEX)) + { + if (ref->template_indices[bi] == 1) + { + ref_template = ref->points_alt1; + ref_penrose = ref->penrose_alt1; + } + else if (ref->template_indices[bi] == 2) + { + ref_template = ref->points_alt2; + ref_penrose = ref->penrose_alt2; + } + else if (ref->template_indices[bi] == 3) + { + ref_template = ref->points_alt3; + ref_penrose = ref->penrose_alt3; + } + } + + ptm::calculate_deformation_gradient(ref->num_nbrs + 1, ref_template, + res->mapping, scaled_points, ref_penrose, + F, F_res); + if (ref->type == PTM_MATCH_GRAPHENE) // hack for pseudo-2d structures + F[8] = 1; + + if (P != NULL && U != NULL) + ptm::polar_decomposition_3x3(F, false, U, P); + } + + if (output_indices != NULL) + for (int i = 0; i < ref->num_nbrs + 1; i++) + output_indices[i] = ordering[res->mapping[i]]; + + double interatomic_distance = + calculate_interatomic_distance(ref->type, res->scale); + double lattice_constant = + calculate_lattice_constant(ref->type, interatomic_distance); + + if (p_interatomic_distance != NULL) + *p_interatomic_distance = interatomic_distance; + + if (p_lattice_constant != NULL) + *p_lattice_constant = lattice_constant; + + *p_rmsd = res->rmsd; + *p_scale = res->scale; + memcpy(q, res->q, 4 * sizeof(double)); } -static void output_data(ptm::result_t* res, int num_points, int32_t* unpermuted_numbers, double (*points)[3], int32_t* numbers, int8_t* ordering, - int32_t* p_type, int32_t* p_alloy_type, double* p_scale, double* p_rmsd, double* q, double* F, double* F_res, - double* U, double* P, int8_t* mapping, double* p_interatomic_distance, double* p_lattice_constant) -{ - *p_type = PTM_MATCH_NONE; - if (p_alloy_type != NULL) - *p_alloy_type = PTM_ALLOY_NONE; - - if (mapping != NULL) - memset(mapping, -1, num_points * sizeof(int8_t)); - - const ptm::refdata_t* ref = res->ref_struct; - if (ref == NULL) - return; - - *p_type = ref->type; - if (p_alloy_type != NULL && unpermuted_numbers != NULL) - *p_alloy_type = ptm::find_alloy_type(ref, res->mapping, numbers); - - int bi = rotate_into_fundamental_zone(ref->type, res->q); - int8_t temp[PTM_MAX_POINTS]; - for (int i=0;inum_nbrs+1;i++) - temp[ref->mapping[bi][i]] = res->mapping[i]; - - memcpy(res->mapping, temp, (ref->num_nbrs+1) * sizeof(int8_t)); - - if (F != NULL && F_res != NULL) - { - double scaled_points[PTM_MAX_INPUT_POINTS][3]; - - ptm::subtract_barycentre(ref->num_nbrs + 1, points, scaled_points); - for (int i = 0;inum_nbrs + 1;i++) - { - scaled_points[i][0] *= res->scale; - scaled_points[i][1] *= res->scale; - scaled_points[i][2] *= res->scale; - } - ptm::calculate_deformation_gradient(ref->num_nbrs + 1, ref->points, res->mapping, scaled_points, ref->penrose, F, F_res); - - if (P != NULL && U != NULL) - ptm::polar_decomposition_3x3(F, false, U, P); - } - - if (mapping != NULL) - for (int i=0;inum_nbrs + 1;i++) - mapping[i] = ordering[res->mapping[i]]; - - double interatomic_distance = calculate_interatomic_distance(ref->type, res->scale); - double lattice_constant = calculate_lattice_constant(ref->type, interatomic_distance); - - if (p_interatomic_distance != NULL) - *p_interatomic_distance = interatomic_distance; - - if (p_lattice_constant != NULL) - *p_lattice_constant = lattice_constant; - - *p_rmsd = res->rmsd; - *p_scale = res->scale; - memcpy(q, res->q, 4 * sizeof(double)); -} - - extern bool ptm_initialized; -int ptm_index( ptm_local_handle_t local_handle, int32_t flags, - int num_points, double (*unpermuted_points)[3], int32_t* unpermuted_numbers, bool topological_ordering, - int32_t* p_type, int32_t* p_alloy_type, double* p_scale, double* p_rmsd, double* q, double* F, double* F_res, - double* U, double* P, int8_t* mapping, double* p_interatomic_distance, double* p_lattice_constant) -{ - assert(ptm_initialized); - assert(num_points <= PTM_MAX_INPUT_POINTS); +int ptm_index(ptm_local_handle_t local_handle, size_t atom_index, + int(get_neighbours)(void *vdata, size_t central_index, size_t atom_index, int num, + size_t *nbr_indices, int32_t *numbers, + double (*nbr_pos)[3]), + void *nbrlist, int32_t flags, + bool output_conventional_orientation, int32_t *p_type, + int32_t *p_alloy_type, double *p_scale, double *p_rmsd, double *q, + double *F, double *F_res, double *U, double *P, + double *p_interatomic_distance, double *p_lattice_constant, + size_t *output_indices) { + assert(ptm_initialized); - if (flags & PTM_CHECK_SC) - assert(num_points >= PTM_NUM_POINTS_SC); + int ret = 0; + ptm::result_t res; + res.ref_struct = NULL; + res.rmsd = INFINITY; - if (flags & PTM_CHECK_BCC) - assert(num_points >= PTM_NUM_POINTS_BCC); + size_t ordering[PTM_MAX_INPUT_POINTS]; + int32_t numbers[PTM_MAX_INPUT_POINTS]; + double points[PTM_MAX_INPUT_POINTS][3]; - if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO)) - assert(num_points >= PTM_NUM_POINTS_FCC); + size_t dordering[PTM_MAX_INPUT_POINTS]; + int32_t dnumbers[PTM_MAX_INPUT_POINTS]; + double dpoints[PTM_MAX_INPUT_POINTS][3]; - if (flags & (PTM_CHECK_DCUB | PTM_CHECK_DHEX)) - assert(num_points >= PTM_NUM_POINTS_DCUB); + size_t gordering[PTM_MAX_INPUT_POINTS]; + int32_t gnumbers[PTM_MAX_INPUT_POINTS]; + double gpoints[PTM_MAX_INPUT_POINTS][3]; - int ret = 0; - ptm::result_t res; - res.ref_struct = NULL; - res.rmsd = INFINITY; + ptm::convexhull_t ch; + double ch_points[PTM_MAX_INPUT_POINTS][3]; + int num_lpoints = 0; - int8_t ordering[PTM_MAX_INPUT_POINTS]; - double points[PTM_MAX_POINTS][3]; - int32_t numbers[PTM_MAX_POINTS]; + if (flags & (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | + PTM_CHECK_BCC)) { + int min_points = PTM_NUM_POINTS_SC; + if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO)) + min_points = PTM_NUM_POINTS_FCC; + if (flags & PTM_CHECK_BCC) + min_points = PTM_NUM_POINTS_BCC; - int8_t dordering[PTM_MAX_INPUT_POINTS]; - double dpoints[PTM_MAX_POINTS][3]; - int32_t dnumbers[PTM_MAX_POINTS]; + num_lpoints = ptm::calculate_neighbour_ordering( + local_handle, atom_index, min_points, get_neighbours, nbrlist, false, + ordering, points, numbers); + if (num_lpoints >= min_points) { + ptm::normalize_vertices(num_lpoints, points, ch_points); + ch.ok = false; - ptm::convexhull_t ch; - double ch_points[PTM_MAX_INPUT_POINTS][3]; + if (flags & PTM_CHECK_SC) + ret = match_general(&ptm::structure_sc, ch_points, points, &ch, &res); - if (flags & (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC)) - { - int num_lpoints = std::min(std::min(PTM_MAX_POINTS, 20), num_points); - order_points(local_handle, num_lpoints, unpermuted_points, unpermuted_numbers, topological_ordering, ordering, points, numbers); - ptm::normalize_vertices(num_lpoints, points, ch_points); - ch.ok = false; + if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO)) + ret = match_fcc_hcp_ico(ch_points, points, flags, &ch, &res); - if (flags & PTM_CHECK_SC) - ret = match_general(&ptm::structure_sc, ch_points, points, &ch, &res); + if (flags & PTM_CHECK_BCC) + ret = match_general(&ptm::structure_bcc, ch_points, points, &ch, &res); + } + } - if (flags & (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO)) - ret = match_fcc_hcp_ico(ch_points, points, flags, &ch, &res); + if (flags & (PTM_CHECK_DCUB | PTM_CHECK_DHEX)) { + const int num_inner = 4, num_outer = 3, max_snbrs = 12; + ret = ptm::calculate_two_shell_neighbour_ordering( + (void *)local_handle, atom_index, get_neighbours, nbrlist, num_inner, + num_outer, max_snbrs, false, dordering, dpoints, dnumbers); + if (ret == 0) { + ptm::normalize_vertices(PTM_NUM_NBRS_DCUB + 1, dpoints, ch_points); + ch.ok = false; - if (flags & PTM_CHECK_BCC) - ret = match_general(&ptm::structure_bcc, ch_points, points, &ch, &res); - } + ret = match_dcub_dhex(ch_points, dpoints, flags, &ch, &res); + } + } - if (flags & (PTM_CHECK_DCUB | PTM_CHECK_DHEX)) - { - ret = ptm::calculate_diamond_neighbour_ordering(num_points, unpermuted_points, unpermuted_numbers, dordering, dpoints, dnumbers); - if (ret == 0) - { - ptm::normalize_vertices(PTM_NUM_NBRS_DCUB + 1, dpoints, ch_points); - ch.ok = false; + if (flags & PTM_CHECK_GRAPHENE) { + const int num_inner = 3, num_outer = 2, max_snbrs = 12; + ret = ptm::calculate_two_shell_neighbour_ordering( + (void *)local_handle, atom_index, get_neighbours, nbrlist, num_inner, + num_outer, max_snbrs, true, gordering, gpoints, gnumbers); + if (ret == 0) { + ret = match_graphene(gpoints, &res); + } + } - ret = match_dcub_dhex(ch_points, dpoints, flags, &ch, &res); - } - } + *p_type = PTM_MATCH_NONE; + if (p_alloy_type != NULL) + *p_alloy_type = PTM_ALLOY_NONE; - if (res.ref_struct != NULL && (res.ref_struct->type == PTM_MATCH_DCUB || res.ref_struct->type == PTM_MATCH_DHEX)) - { - output_data( &res, num_points, unpermuted_numbers, dpoints, dnumbers, dordering, - p_type, p_alloy_type, p_scale, p_rmsd, q, F, F_res, - U, P, mapping, p_interatomic_distance, p_lattice_constant); - } - else - { - output_data( &res, num_points, unpermuted_numbers, points, numbers, ordering, - p_type, p_alloy_type, p_scale, p_rmsd, q, F, F_res, - U, P, mapping, p_interatomic_distance, p_lattice_constant); - } + if (output_indices != NULL) + memset(output_indices, -1, PTM_MAX_INPUT_POINTS * sizeof(size_t)); - return PTM_NO_ERROR; + if (res.ref_struct == NULL) + return PTM_NO_ERROR; + + if (res.ref_struct->type == PTM_MATCH_DCUB || + res.ref_struct->type == PTM_MATCH_DHEX) { + output_data(&res, dpoints, dnumbers, dordering, + output_conventional_orientation, p_type, p_alloy_type, p_scale, + p_rmsd, q, F, F_res, U, P, p_interatomic_distance, + p_lattice_constant, output_indices); + } else if (res.ref_struct->type == PTM_MATCH_GRAPHENE) { + output_data(&res, gpoints, gnumbers, gordering, + output_conventional_orientation, p_type, p_alloy_type, p_scale, + p_rmsd, q, F, F_res, U, P, p_interatomic_distance, + p_lattice_constant, output_indices); + } else { + output_data(&res, points, numbers, ordering, output_conventional_orientation, + p_type, p_alloy_type, p_scale, p_rmsd, q, F, F_res, U, P, + p_interatomic_distance, p_lattice_constant, output_indices); + } + + return PTM_NO_ERROR; } - diff --git a/src/USER-PTM/ptm_initialize_data.cpp b/src/USER-PTM/ptm_initialize_data.cpp index 3a0ed5e466..49dc6f2323 100644 --- a/src/USER-PTM/ptm_initialize_data.cpp +++ b/src/USER-PTM/ptm_initialize_data.cpp @@ -1,3 +1,12 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #include #include #include @@ -10,62 +19,62 @@ static void make_facets_clockwise(int num_facets, int8_t (*facets)[3], const double (*points)[3]) { - double plane_normal[3]; - double origin[3] = {0, 0, 0}; + double plane_normal[3]; + double origin[3] = {0, 0, 0}; - for (int i = 0;inum_graphs;i++) - { - int8_t code[2 * PTM_MAX_EDGES]; - int8_t degree[PTM_MAX_NBRS]; - int _max_degree = ptm::graph_degree(s->num_facets, s->graphs[i].facets, s->num_nbrs, degree); - assert(_max_degree <= s->max_degree); + for (int i = 0;inum_graphs;i++) + { + int8_t code[2 * PTM_MAX_EDGES]; + int8_t degree[PTM_MAX_NBRS]; + int _max_degree = ptm::graph_degree(s->num_facets, s->graphs[i].facets, s->num_nbrs, degree); + assert(_max_degree <= s->max_degree); - make_facets_clockwise(s->num_facets, s->graphs[i].facets, &s->points[1]); - int ret = ptm::canonical_form_coloured(s->num_facets, s->graphs[i].facets, s->num_nbrs, degree, colours, s->graphs[i].canonical_labelling, (int8_t*)&code[0], &s->graphs[i].hash); - if (ret != 0) - return ret; - } + make_facets_clockwise(s->num_facets, s->graphs[i].facets, &s->points[1]); + int ret = ptm::canonical_form_coloured(s->num_facets, s->graphs[i].facets, s->num_nbrs, degree, colours, s->graphs[i].canonical_labelling, (int8_t*)&code[0], &s->graphs[i].hash); + if (ret != 0) + return ret; + } - return PTM_NO_ERROR; + return PTM_NO_ERROR; } bool ptm_initialized = false; int ptm_initialize_global() { - if (ptm_initialized) - return PTM_NO_ERROR; + if (ptm_initialized) + return PTM_NO_ERROR; - int8_t colours[PTM_MAX_POINTS] = {0}; - int8_t dcolours[PTM_MAX_POINTS] = {1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}; + int8_t colours[PTM_MAX_POINTS] = {0}; + int8_t dcolours[PTM_MAX_POINTS] = {1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}; - int ret = initialize_graphs(&ptm::structure_sc, colours); - ret |= initialize_graphs(&ptm::structure_fcc, colours); - ret |= initialize_graphs(&ptm::structure_hcp, colours); - ret |= initialize_graphs(&ptm::structure_ico, colours); - ret |= initialize_graphs(&ptm::structure_bcc, colours); - ret |= initialize_graphs(&ptm::structure_dcub, dcolours); - ret |= initialize_graphs(&ptm::structure_dhex, dcolours); + int ret = initialize_graphs(&ptm::structure_sc, colours); + ret |= initialize_graphs(&ptm::structure_fcc, colours); + ret |= initialize_graphs(&ptm::structure_hcp, colours); + ret |= initialize_graphs(&ptm::structure_ico, colours); + ret |= initialize_graphs(&ptm::structure_bcc, colours); + ret |= initialize_graphs(&ptm::structure_dcub, dcolours); + ret |= initialize_graphs(&ptm::structure_dhex, dcolours); - if (ret == PTM_NO_ERROR) - ptm_initialized = true; + if (ret == PTM_NO_ERROR) + ptm_initialized = true; - return ret; + return ret; } ptm_local_handle_t ptm_initialize_local() { - assert(ptm_initialized); - return (ptm_local_handle_t)ptm::voronoi_initialize_local(); + assert(ptm_initialized); + return (ptm_local_handle_t)ptm::voronoi_initialize_local(); } void ptm_uninitialize_local(ptm_local_handle_t ptr) { - ptm::voronoi_uninitialize_local(ptr); + ptm::voronoi_uninitialize_local(ptr); } diff --git a/src/USER-PTM/ptm_initialize_data.h b/src/USER-PTM/ptm_initialize_data.h index 5374fbf7d0..20c9921962 100644 --- a/src/USER-PTM/ptm_initialize_data.h +++ b/src/USER-PTM/ptm_initialize_data.h @@ -1,3 +1,12 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #ifndef PTM_INITIALIZE_DATA_H #define PTM_INITIALIZE_DATA_H @@ -9,34 +18,193 @@ #include "ptm_neighbour_ordering.h" #include "ptm_canonical_coloured.h" #include "ptm_convex_hull_incremental.h" +#include "ptm_alt_templates.h" namespace ptm { typedef struct { - int type; - int num_nbrs; - int num_facets; - int max_degree; - int num_graphs; - int num_mappings; - graph_t* graphs; - const double (*points)[3]; - const double (*penrose)[3]; - const int8_t (*mapping)[PTM_MAX_POINTS]; + int type; + int num_nbrs; + int num_facets; + int max_degree; + int num_graphs; + graph_t* graphs; + const double (*points)[3]; + const double (*points_alt1)[3]; + const double (*points_alt2)[3]; + const double (*points_alt3)[3]; + const double (*penrose)[3]; + const double (*penrose_alt1)[3]; + const double (*penrose_alt2)[3]; + const double (*penrose_alt3)[3]; + int num_mappings; + const int8_t (*mapping)[PTM_MAX_POINTS]; + const int8_t (*mapping_conventional)[PTM_MAX_POINTS]; + const int8_t *template_indices; } refdata_t; -//refdata_t structure_sc = { .type = PTM_MATCH_SC, .num_nbrs = 6, .num_facets = 8, .max_degree = 4, .num_graphs = NUM_SC_GRAPHS, .graphs = graphs_sc, .points = ptm_template_sc, .penrose = penrose_sc , .mapping = mapping_sc }; -const refdata_t structure_sc = { PTM_MATCH_SC, 6, 8, 4, NUM_SC_GRAPHS, NUM_CUBIC_MAPPINGS, graphs_sc, ptm_template_sc, penrose_sc, mapping_sc }; -const refdata_t structure_fcc = { PTM_MATCH_FCC, 12, 20, 6, NUM_FCC_GRAPHS, NUM_CUBIC_MAPPINGS, graphs_fcc, ptm_template_fcc, penrose_fcc, mapping_fcc }; -const refdata_t structure_hcp = { PTM_MATCH_HCP, 12, 20, 6, NUM_HCP_GRAPHS, NUM_HEX_MAPPINGS, graphs_hcp, ptm_template_hcp, penrose_hcp, mapping_hcp }; -const refdata_t structure_ico = { PTM_MATCH_ICO, 12, 20, 6, NUM_ICO_GRAPHS, NUM_ICO_MAPPINGS, graphs_ico, ptm_template_ico, penrose_ico, mapping_ico }; -const refdata_t structure_bcc = { PTM_MATCH_BCC, 14, 24, 8, NUM_BCC_GRAPHS, NUM_CUBIC_MAPPINGS, graphs_bcc, ptm_template_bcc, penrose_bcc, mapping_bcc }; -const refdata_t structure_dcub = { PTM_MATCH_DCUB, 16, 28, 8, NUM_DCUB_GRAPHS, NUM_DCUB_MAPPINGS, graphs_dcub, ptm_template_dcub, penrose_dcub, mapping_dcub }; -const refdata_t structure_dhex = { PTM_MATCH_DHEX, 16, 28, 8, NUM_DHEX_GRAPHS, NUM_DHEX_MAPPINGS, graphs_dhex, ptm_template_dhex, penrose_dhex, mapping_dhex }; +const refdata_t structure_sc = { PTM_MATCH_SC, //.type + 6, //.num_nbrs + 8, //.num_facets + 4, //.max_degree + NUM_SC_GRAPHS, //.num_graphs + graphs_sc, //.graphs + ptm_template_sc, //.points + NULL, //.points_alt1 + NULL, //.points_alt2 + NULL, //.points_alt3 + penrose_sc, //.penrose + NULL, //.penrose_alt1 + NULL, //.penrose_alt2 + NULL, //.penrose_alt3 + NUM_CUBIC_MAPPINGS, //.num_mappings + mapping_sc, //.mapping + NULL, //.mapping_conventional + NULL, //.template_indices + }; +const refdata_t structure_fcc = { PTM_MATCH_FCC, //.type + 12, //.num_nbrs + 20, //.num_facets + 6, //.max_degree + NUM_FCC_GRAPHS, //.num_graphs + graphs_fcc, //.graphs + ptm_template_fcc, //.points + NULL, //.points_alt1 + NULL, //.points_alt2 + NULL, //.points_alt3 + penrose_fcc, //.penrose + NULL, //.penrose_alt1 + NULL, //.penrose_alt2 + NULL, //.penrose_alt3 + NUM_CUBIC_MAPPINGS, //.num_mappings + mapping_fcc, //.mapping + NULL, //.mapping_conventional + NULL, //.template_indices + }; + +const refdata_t structure_hcp = { PTM_MATCH_HCP, //.type + 12, //.num_nbrs + 20, //.num_facets + 6, //.max_degree + NUM_HCP_GRAPHS, //.num_graphs + graphs_hcp, //.graphs + ptm_template_hcp, //.points + ptm_template_hcp_alt1, //.points_alt1 + NULL, //.points_alt2 + NULL, //.points_alt3 + penrose_hcp, //.penrose + penrose_hcp_alt1, //.penrose_alt1 + NULL, //.penrose_alt2 + NULL, //.penrose_alt3 + NUM_HEX_MAPPINGS, //.num_mappings + mapping_hcp, //.mapping + mapping_hcp_conventional, //.mapping_conventional + template_indices_hcp, //.template_indices + }; + +const refdata_t structure_ico = { PTM_MATCH_ICO, //.type + 12, //.num_nbrs + 20, //.num_facets + 6, //.max_degree + NUM_ICO_GRAPHS, //.num_graphs + graphs_ico, //.graphs + ptm_template_ico, //.points + NULL, //.points_alt1 + NULL, //.points_alt2 + NULL, //.points_alt3 + penrose_ico, //.penrose + NULL, //.penrose_alt1 + NULL, //.penrose_alt2 + NULL, //.penrose_alt3 + NUM_ICO_MAPPINGS, //.num_mappings + mapping_ico, //.mapping + NULL, //.mapping_conventional + NULL, //.template_indices + }; + +const refdata_t structure_bcc = { PTM_MATCH_BCC, //.type + 14, //.num_nbrs + 24, //.num_facets + 8, //.max_degree + NUM_BCC_GRAPHS, //.num_graphs + graphs_bcc, //.graphs + ptm_template_bcc, //.points + NULL, //.points_alt1 + NULL, //.points_alt2 + NULL, //.points_alt3 + penrose_bcc, //.penrose + NULL, //.penrose_alt1 + NULL, //.penrose_alt2 + NULL, //.penrose_alt3 + NUM_CUBIC_MAPPINGS, //.num_mappings + mapping_bcc, //.mapping + NULL, //.mapping_conventional + NULL, //.template_indices + }; + +const refdata_t structure_dcub = { PTM_MATCH_DCUB, //.type + 16, //.num_nbrs + 28, //.num_facets + 8, //.max_degree + NUM_DCUB_GRAPHS, //.num_graphs + graphs_dcub, //.graphs + ptm_template_dcub, //.points + ptm_template_dcub_alt1, //.points_alt1 + NULL, //.points_alt2 + NULL, //.points_alt3 + penrose_dcub, //.penrose + penrose_dcub_alt1, //.penrose_alt1 + NULL, //.penrose_alt2 + NULL, //.penrose_alt3 + NUM_DCUB_MAPPINGS, //.num_mappings + mapping_dcub, //.mapping + mapping_dcub_conventional, //.mapping_conventional + template_indices_dcub, //.template_indices + }; + +const refdata_t structure_dhex = { PTM_MATCH_DHEX, //.type + 16, //.num_nbrs + 28, //.num_facets + 8, //.max_degree + NUM_DHEX_GRAPHS, //.num_graphs + graphs_dhex, //.graphs + ptm_template_dhex, //.points + ptm_template_dhex_alt1, //.points_alt1 + ptm_template_dhex_alt2, //.points_alt2 + ptm_template_dhex_alt3, //.points_alt3 + penrose_dhex, //.penrose + penrose_dhex_alt1, //.penrose_alt1 + penrose_dhex_alt2, //.penrose_alt2 + penrose_dhex_alt3, //.penrose_alt3 + NUM_DHEX_MAPPINGS, //.num_mappings + mapping_dhex, //.mapping + mapping_dhex_conventional, //.mapping_conventional + template_indices_dhex, //.template_indices + }; + +const refdata_t structure_graphene = { PTM_MATCH_GRAPHENE, //.type + 9, //.num_nbrs + -1, //.num_facets + -1, //.max_degree + -1, //.num_graphs + NULL, //.graphs + ptm_template_graphene, //.points + ptm_template_graphene_alt1, //.points_alt1 + NULL, //.points_alt2 + NULL, //.points_alt3 + penrose_graphene, //.penrose + penrose_graphene_alt1, //.penrose_alt1 + NULL, //.penrose_alt2 + NULL, //.penrose_alt3 + -1, //.num_mappings + mapping_graphene, //.mapping + mapping_graphene_conventional, //.mapping_conventional + template_indices_graphene, //.template_indices + }; } #ifdef __cplusplus diff --git a/src/USER-PTM/ptm_neighbour_ordering.cpp b/src/USER-PTM/ptm_neighbour_ordering.cpp index d5948b9dc6..cb72a43711 100644 --- a/src/USER-PTM/ptm_neighbour_ordering.cpp +++ b/src/USER-PTM/ptm_neighbour_ordering.cpp @@ -1,205 +1,399 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + +//todo: normalize vertices + #include #include #include #include #include +#include #include "ptm_constants.h" #include "ptm_voronoi_cell.h" #include "ptm_neighbour_ordering.h" +#include "ptm_normalize_vertices.h" namespace ptm { typedef struct { - double area; - double dist; - int index; + double area; + double dist; + int index; + int inner; + int32_t number; + double offset[3]; } sorthelper_t; +typedef struct +{ + size_t index; + int32_t number; + double area; + double offset[3]; + +} solidnbr_t; + static bool sorthelper_compare(sorthelper_t const& a, sorthelper_t const& b) { - if (a.area > b.area) - return true; + if (a.area > b.area) + return true; - if (a.area < b.area) - return false; + if (a.area < b.area) + return false; - if (a.dist < b.dist) - return true; + if (a.dist < b.dist) + return true; - return false; + return false; +} + +static double dot_product(double* a, double* b) +{ + return a[0] * b[0] + a[1] * b[1] + a[2] * b[2]; +} + +static void cross_product(double* a, double* b, double* c) +{ + c[0] = a[1] * b[2] - a[2] * b[1]; + c[1] = a[2] * b[0] - a[0] * b[2]; + c[2] = a[0] * b[1] - a[1] * b[0]; +} + +static double calculate_solid_angle(double* R1, double* R2, double* R3) //norms of R1-R3 must be 1 +{ + double R2R3[3]; + cross_product(R2, R3, R2R3); + double numerator = dot_product(R1, R2R3); + + double r1r2 = dot_product(R1, R2); + double r2r3 = dot_product(R2, R3); + double r3r1 = dot_product(R3, R1); + + double denominator = 1 + r1r2 + r3r1 + r2r3; + return fabs(2 * atan2(numerator, denominator)); } //todo: change voronoi code to return errors rather than exiting -static int calculate_voronoi_face_areas(int num_points, const double (*_points)[3], double* normsq, double max_norm, ptm_voro::voronoicell_neighbor* v, std::vector& nbr_indices, std::vector& face_areas) +static int calculate_voronoi_face_areas(int num_points, const double (*_points)[3], double* normsq, double max_norm, ptm_voro::voronoicell_neighbor* v, bool calc_solid_angles, + std::vector& nbr_indices, std::vector& face_areas) { - const double k = 1000 * max_norm; //todo: reduce this constant - v->init(-k,k,-k,k,-k,k); + const double k = 10 * max_norm; + v->init(-k,k,-k,k,-k,k); - for (int i=1;inplane(x,y,z,normsq[i],i); - } + for (int i=1;inplane(x,y,z,normsq[i],i); + } - v->neighbors(nbr_indices); - v->face_areas(face_areas); - return 0; + v->neighbors(nbr_indices); + +//v->face_areas(face_areas); + if (!calc_solid_angles) + { + v->face_areas(face_areas); + return 0; + } + else + { + std::vector face_vertices; + std::vector vertices; + + v->face_vertices(face_vertices); + v->vertices(0, 0, 0, vertices); + + size_t num_vertices = vertices.size() / 3; + for (size_t i=0;inumber_of_faces(); + +#ifdef DEBUG + printf("number of voronoi faces: %d\n", num_faces); +#endif + +//std::vector solids(face_areas.size()+1); + + size_t c = 0; + for (int current_face=0;current_face 0) + { + double solid_angle = 0; + int u = face_vertices[c]; + int v = face_vertices[c+1]; + for (int i=2;i nbr_indices(num_points + 6); - std::vector face_areas(num_points + 6); - int ret = calculate_voronoi_face_areas(num_points, points, normsq, max_norm, voronoi_handle, nbr_indices, face_areas); - if (ret != 0) - return ret; + max_norm = sqrt(max_norm); - double areas[PTM_MAX_INPUT_POINTS]; - memset(areas, 0, num_points * sizeof(double)); - areas[0] = INFINITY; - for (size_t i=0;i 0) - areas[index] = face_areas[i]; - } + std::vector nbr_indices(num_points + 6); + std::vector face_areas(num_points + 6); + int ret = calculate_voronoi_face_areas(num_points, points, normsq, max_norm, voronoi_handle, calc_solid_angles, nbr_indices, face_areas); + if (ret != 0) + return ret; - sorthelper_t data[PTM_MAX_INPUT_POINTS]; - for (int i=0;i 0) + areas[index] = face_areas[i]; + } - std::sort(data, data + num_points, &sorthelper_compare); + for (int i=0;i claimed; + claimed.insert(atom_index); + for (int i=0;i= 3) - continue; + //---------------------------------------------- + size_t inner_nbr_indices[MAX_SNBRS + 1]; + int32_t inner_nbr_numbers[MAX_SNBRS + 1]; + double inner_nbr_pos[MAX_SNBRS + 1][3]; + int num_points = get_neighbours(nbrlist, atom_index, inner_index, max_snbrs + 1, inner_nbr_indices, inner_nbr_numbers, inner_nbr_pos); + if (num_points < num_inner + 1) + return -1; - ordering[1 + 4 + 3 * p + counts[p]] = q; - counts[p]++; - index++; - num_found++; - if (num_found >= 12) - break; - } + solidnbr_t inner_solid[MAX_SNBRS]; + ret = find_diamond_neighbours(_voronoi_handle, num_points, inner_nbr_pos, inner_nbr_indices, inner_nbr_numbers, max_snbrs, calc_solid_angles, inner_solid); + if (ret != 0) + return ret; + //---------------------------------------------- - if (num_found != 12) - return -1; + int n = std::min(6, num_points); + for (int j=0;j= num_outer || already_claimed) + continue; + + nbr_indices[1 + num_inner + num_outer * inner + counts[inner]] = nbr_atom_index; + numbers[1 + num_inner + num_outer * inner + counts[inner]] = data[i].number; + memcpy(points[1 + num_inner + num_outer * inner + counts[inner]], &data[i].offset, 3 * sizeof(double)); + claimed.insert(nbr_atom_index); + + counts[inner]++; + num_found++; + if (num_found >= num_inner * num_outer) + break; + } + + if (num_found != num_inner * num_outer) + return -1; + + return 0; } } diff --git a/src/USER-PTM/ptm_neighbour_ordering.h b/src/USER-PTM/ptm_neighbour_ordering.h index 78bf4d533b..2a619880bb 100644 --- a/src/USER-PTM/ptm_neighbour_ordering.h +++ b/src/USER-PTM/ptm_neighbour_ordering.h @@ -1,14 +1,27 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #ifndef PTM_NEIGHBOUR_ORDERING_H #define PTM_NEIGHBOUR_ORDERING_H -#include +#include +#include namespace ptm { -int calculate_neighbour_ordering(void* voronoi_handle, int num_points, const double (*_points)[3], int8_t* ordering); +int calculate_neighbour_ordering( void* _voronoi_handle, size_t atom_index, int min_points, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, + double (*nbr_pos)[3]), void* nbrlist, bool calc_solid_angles, + size_t* nbr_indices, double (*points)[3], int32_t* numbers); -int calculate_diamond_neighbour_ordering( int num_points, double (*unpermuted_points)[3], int32_t* unpermuted_numbers, - int8_t* ordering, double (*points)[3], int32_t* numbers); +int calculate_two_shell_neighbour_ordering( void* _voronoi_handle, size_t atom_index, int (get_neighbours)(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3]), void* nbrlist, + int num_inner, int num_outer, int max_snbrs, bool calc_solid_angles, + size_t* nbr_indices, double (*points)[3], int32_t* numbers); void* voronoi_initialize_local(); void voronoi_uninitialize_local(void* ptr); diff --git a/src/USER-PTM/ptm_normalize_vertices.cpp b/src/USER-PTM/ptm_normalize_vertices.cpp index 22e3c1e670..8817e9faaf 100644 --- a/src/USER-PTM/ptm_normalize_vertices.cpp +++ b/src/USER-PTM/ptm_normalize_vertices.cpp @@ -1,57 +1,66 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #include namespace ptm { void subtract_barycentre(int num, double (*points)[3], double (*normalized)[3]) { - //calculate barycentre - double sum[3] = {0, 0, 0}; - for (int i=0;i nor the names of its contributors may be used to - * endorse or promote products derived from this software without specific prior written - * permission. + * endorse or promote products derived from this software without specific prior written + * permission. * * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS * "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT @@ -65,23 +65,23 @@ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. * - * Source: started anew. + * Source: started anew. * * Change History: - * 2009/04/13 Started source - * 2010/03/28 Modified FastCalcRMSDAndRotation() to handle tiny qsqr - * If trying all rows of the adjoint still gives too small - * qsqr, then just return identity matrix. (DLT) - * 2010/06/30 Fixed prob in assigning A[9] = 0 in InnerProduct() - * invalid mem access - * 2011/02/21 Made CenterCoords use weights - * 2011/05/02 Finally changed CenterCoords declaration in qcprot.h - * Also changed some functions to static - * 2011/07/08 put in fabs() to fix taking sqrt of small neg numbers, fp error - * 2012/07/26 minor changes to comments and main.c, more info (v.1.4) + * 2009/04/13 Started source + * 2010/03/28 Modified FastCalcRMSDAndRotation() to handle tiny qsqr + * If trying all rows of the adjoint still gives too small + * qsqr, then just return identity matrix. (DLT) + * 2010/06/30 Fixed prob in assigning A[9] = 0 in InnerProduct() + * invalid mem access + * 2011/02/21 Made CenterCoords use weights + * 2011/05/02 Finally changed CenterCoords declaration in qcprot.h + * Also changed some functions to static + * 2011/07/08 put in fabs() to fix taking sqrt of small neg numbers, fp error + * 2012/07/26 minor changes to comments and main.c, more info (v.1.4) * * 2016/05/29 QCP method adapted for polar decomposition of a 3x3 matrix, - * for use in Polyhedral Template Matching. + * for use in Polyhedral Template Matching. * ******************************************************************************/ @@ -89,253 +89,252 @@ #include #include #include "ptm_quat.h" -#include "ptm_polar.h" namespace ptm { static void matmul_3x3(double* A, double* x, double* b) { - b[0] = A[0] * x[0] + A[1] * x[3] + A[2] * x[6]; - b[3] = A[3] * x[0] + A[4] * x[3] + A[5] * x[6]; - b[6] = A[6] * x[0] + A[7] * x[3] + A[8] * x[6]; + b[0] = A[0] * x[0] + A[1] * x[3] + A[2] * x[6]; + b[3] = A[3] * x[0] + A[4] * x[3] + A[5] * x[6]; + b[6] = A[6] * x[0] + A[7] * x[3] + A[8] * x[6]; - b[1] = A[0] * x[1] + A[1] * x[4] + A[2] * x[7]; - b[4] = A[3] * x[1] + A[4] * x[4] + A[5] * x[7]; - b[7] = A[6] * x[1] + A[7] * x[4] + A[8] * x[7]; + b[1] = A[0] * x[1] + A[1] * x[4] + A[2] * x[7]; + b[4] = A[3] * x[1] + A[4] * x[4] + A[5] * x[7]; + b[7] = A[6] * x[1] + A[7] * x[4] + A[8] * x[7]; - b[2] = A[0] * x[2] + A[1] * x[5] + A[2] * x[8]; - b[5] = A[3] * x[2] + A[4] * x[5] + A[5] * x[8]; - b[8] = A[6] * x[2] + A[7] * x[5] + A[8] * x[8]; + b[2] = A[0] * x[2] + A[1] * x[5] + A[2] * x[8]; + b[5] = A[3] * x[2] + A[4] * x[5] + A[5] * x[8]; + b[8] = A[6] * x[2] + A[7] * x[5] + A[8] * x[8]; } static double matrix_determinant_3x3(double* A) { - return A[0] * (A[4]*A[8] - A[5]*A[7]) - - A[1] * (A[3]*A[8] - A[5]*A[6]) - + A[2] * (A[3]*A[7] - A[4]*A[6]); + return A[0] * (A[4]*A[8] - A[5]*A[7]) + - A[1] * (A[3]*A[8] - A[5]*A[6]) + + A[2] * (A[3]*A[7] - A[4]*A[6]); } static void flip_matrix(double* A) { - for (int i=0;i<9;i++) - A[i] = -A[i]; + for (int i=0;i<9;i++) + A[i] = -A[i]; } static bool optimal_quaternion(double* A, bool polar, double E0, double* p_nrmsdsq, double* qopt) { - const double evecprec = 1e-6; - const double evalprec = 1e-11; + const double evecprec = 1e-6; + const double evalprec = 1e-11; - double Sxx = A[0], Sxy = A[1], Sxz = A[2], - Syx = A[3], Syy = A[4], Syz = A[5], - Szx = A[6], Szy = A[7], Szz = A[8]; + double Sxx = A[0], Sxy = A[1], Sxz = A[2], + Syx = A[3], Syy = A[4], Syz = A[5], + Szx = A[6], Szy = A[7], Szz = A[8]; - double Sxx2 = Sxx * Sxx, Syy2 = Syy * Syy, Szz2 = Szz * Szz, - Sxy2 = Sxy * Sxy, Syz2 = Syz * Syz, Sxz2 = Sxz * Sxz, - Syx2 = Syx * Syx, Szy2 = Szy * Szy, Szx2 = Szx * Szx; + double Sxx2 = Sxx * Sxx, Syy2 = Syy * Syy, Szz2 = Szz * Szz, + Sxy2 = Sxy * Sxy, Syz2 = Syz * Syz, Sxz2 = Sxz * Sxz, + Syx2 = Syx * Syx, Szy2 = Szy * Szy, Szx2 = Szx * Szx; - double fnorm_squared = Sxx2 + Syy2 + Szz2 + Sxy2 + Syz2 + Sxz2 + Syx2 + Szy2 + Szx2; + double fnorm_squared = Sxx2 + Syy2 + Szz2 + Sxy2 + Syz2 + Sxz2 + Syx2 + Szy2 + Szx2; - double SyzSzymSyySzz2 = 2.0 * (Syz * Szy - Syy * Szz); - double Sxx2Syy2Szz2Syz2Szy2 = Syy2 + Szz2 - Sxx2 + Syz2 + Szy2; - double SxzpSzx = Sxz + Szx; - double SyzpSzy = Syz + Szy; - double SxypSyx = Sxy + Syx; - double SyzmSzy = Syz - Szy; - double SxzmSzx = Sxz - Szx; - double SxymSyx = Sxy - Syx; - double SxxpSyy = Sxx + Syy; - double SxxmSyy = Sxx - Syy; - double Sxy2Sxz2Syx2Szx2 = Sxy2 + Sxz2 - Syx2 - Szx2; + double SyzSzymSyySzz2 = 2.0 * (Syz * Szy - Syy * Szz); + double Sxx2Syy2Szz2Syz2Szy2 = Syy2 + Szz2 - Sxx2 + Syz2 + Szy2; + double SxzpSzx = Sxz + Szx; + double SyzpSzy = Syz + Szy; + double SxypSyx = Sxy + Syx; + double SyzmSzy = Syz - Szy; + double SxzmSzx = Sxz - Szx; + double SxymSyx = Sxy - Syx; + double SxxpSyy = Sxx + Syy; + double SxxmSyy = Sxx - Syy; + double Sxy2Sxz2Syx2Szx2 = Sxy2 + Sxz2 - Syx2 - Szx2; - double C[3]; - C[0] = Sxy2Sxz2Syx2Szx2 * Sxy2Sxz2Syx2Szx2 - + (Sxx2Syy2Szz2Syz2Szy2 + SyzSzymSyySzz2) * (Sxx2Syy2Szz2Syz2Szy2 - SyzSzymSyySzz2) - + (-(SxzpSzx)*(SyzmSzy)+(SxymSyx)*(SxxmSyy-Szz)) * (-(SxzmSzx)*(SyzpSzy)+(SxymSyx)*(SxxmSyy+Szz)) - + (-(SxzpSzx)*(SyzpSzy)-(SxypSyx)*(SxxpSyy-Szz)) * (-(SxzmSzx)*(SyzmSzy)-(SxypSyx)*(SxxpSyy+Szz)) - + (+(SxypSyx)*(SyzpSzy)+(SxzpSzx)*(SxxmSyy+Szz)) * (-(SxymSyx)*(SyzmSzy)+(SxzpSzx)*(SxxpSyy+Szz)) - + (+(SxypSyx)*(SyzmSzy)+(SxzmSzx)*(SxxmSyy-Szz)) * (-(SxymSyx)*(SyzpSzy)+(SxzmSzx)*(SxxpSyy-Szz)); + double C[3]; + C[0] = Sxy2Sxz2Syx2Szx2 * Sxy2Sxz2Syx2Szx2 + + (Sxx2Syy2Szz2Syz2Szy2 + SyzSzymSyySzz2) * (Sxx2Syy2Szz2Syz2Szy2 - SyzSzymSyySzz2) + + (-(SxzpSzx)*(SyzmSzy)+(SxymSyx)*(SxxmSyy-Szz)) * (-(SxzmSzx)*(SyzpSzy)+(SxymSyx)*(SxxmSyy+Szz)) + + (-(SxzpSzx)*(SyzpSzy)-(SxypSyx)*(SxxpSyy-Szz)) * (-(SxzmSzx)*(SyzmSzy)-(SxypSyx)*(SxxpSyy+Szz)) + + (+(SxypSyx)*(SyzpSzy)+(SxzpSzx)*(SxxmSyy+Szz)) * (-(SxymSyx)*(SyzmSzy)+(SxzpSzx)*(SxxpSyy+Szz)) + + (+(SxypSyx)*(SyzmSzy)+(SxzmSzx)*(SxxmSyy-Szz)) * (-(SxymSyx)*(SyzpSzy)+(SxzmSzx)*(SxxpSyy-Szz)); - C[1] = 8.0 * (Sxx*Syz*Szy + Syy*Szx*Sxz + Szz*Sxy*Syx - Sxx*Syy*Szz - Syz*Szx*Sxy - Szy*Syx*Sxz); - C[2] = -2.0 * fnorm_squared; + C[1] = 8.0 * (Sxx*Syz*Szy + Syy*Szx*Sxz + Szz*Sxy*Syx - Sxx*Syy*Szz - Syz*Szx*Sxy - Szy*Syx*Sxz); + C[2] = -2.0 * fnorm_squared; - //Newton-Raphson - double mxEigenV = polar ? sqrt(3 * fnorm_squared) : E0; - if (mxEigenV > evalprec) - { - for (int i=0;i<50;i++) - { - double oldg = mxEigenV; - double x2 = mxEigenV*mxEigenV; - double b = (x2 + C[2])*mxEigenV; - double a = b + C[1]; - double delta = ((a * mxEigenV + C[0]) / (2 * x2 * mxEigenV + b + a)); - mxEigenV -= delta; - if (fabs(mxEigenV - oldg) < fabs(evalprec * mxEigenV)) - break; - } - } - else - { - mxEigenV = 0.0; - } + //Newton-Raphson + double mxEigenV = polar ? sqrt(3 * fnorm_squared) : E0; + if (mxEigenV > evalprec) + { + for (int i=0;i<50;i++) + { + double oldg = mxEigenV; + double x2 = mxEigenV*mxEigenV; + double b = (x2 + C[2])*mxEigenV; + double a = b + C[1]; + double delta = ((a * mxEigenV + C[0]) / (2 * x2 * mxEigenV + b + a)); + mxEigenV -= delta; + if (fabs(mxEigenV - oldg) < fabs(evalprec * mxEigenV)) + break; + } + } + else + { + mxEigenV = 0.0; + } - (*p_nrmsdsq) = std::max(0.0, 2.0 * (E0 - mxEigenV)); + (*p_nrmsdsq) = std::max(0.0, 2.0 * (E0 - mxEigenV)); - double a11 = SxxpSyy + Szz - mxEigenV; - double a12 = SyzmSzy; - double a13 = -SxzmSzx; - double a14 = SxymSyx; + double a11 = SxxpSyy + Szz - mxEigenV; + double a12 = SyzmSzy; + double a13 = -SxzmSzx; + double a14 = SxymSyx; - double a21 = SyzmSzy; - double a22 = SxxmSyy - Szz -mxEigenV; - double a23 = SxypSyx; - double a24 = SxzpSzx; + double a21 = SyzmSzy; + double a22 = SxxmSyy - Szz -mxEigenV; + double a23 = SxypSyx; + double a24 = SxzpSzx; - double a31 = a13; - double a32 = a23; - double a33 = Syy - Sxx - Szz - mxEigenV; - double a34 = SyzpSzy; + double a31 = a13; + double a32 = a23; + double a33 = Syy - Sxx - Szz - mxEigenV; + double a34 = SyzpSzy; - double a41 = a14; - double a42 = a24; - double a43 = a34; - double a44 = Szz - SxxpSyy - mxEigenV; + double a41 = a14; + double a42 = a24; + double a43 = a34; + double a44 = Szz - SxxpSyy - mxEigenV; - double a3344_4334 = a33 * a44 - a43 * a34; - double a3244_4234 = a32 * a44 - a42 * a34; - double a3243_4233 = a32 * a43 - a42 * a33; - double a3143_4133 = a31 * a43 - a41 * a33; - double a3144_4134 = a31 * a44 - a41 * a34; - double a3142_4132 = a31 * a42 - a41 * a32; - double a1324_1423 = a13 * a24 - a14 * a23; - double a1224_1422 = a12 * a24 - a14 * a22; - double a1223_1322 = a12 * a23 - a13 * a22; - double a1124_1421 = a11 * a24 - a14 * a21; - double a1123_1321 = a11 * a23 - a13 * a21; - double a1122_1221 = a11 * a22 - a12 * a21; + double a3344_4334 = a33 * a44 - a43 * a34; + double a3244_4234 = a32 * a44 - a42 * a34; + double a3243_4233 = a32 * a43 - a42 * a33; + double a3143_4133 = a31 * a43 - a41 * a33; + double a3144_4134 = a31 * a44 - a41 * a34; + double a3142_4132 = a31 * a42 - a41 * a32; + double a1324_1423 = a13 * a24 - a14 * a23; + double a1224_1422 = a12 * a24 - a14 * a22; + double a1223_1322 = a12 * a23 - a13 * a22; + double a1124_1421 = a11 * a24 - a14 * a21; + double a1123_1321 = a11 * a23 - a13 * a21; + double a1122_1221 = a11 * a22 - a12 * a21; - double q[4][4]; - q[0][0] = a12 * a3344_4334 - a13 * a3244_4234 + a14 * a3243_4233; - q[0][1] = -a11 * a3344_4334 + a13 * a3144_4134 - a14 * a3143_4133; - q[0][2] = a11 * a3244_4234 - a12 * a3144_4134 + a14 * a3142_4132; - q[0][3] = -a11 * a3243_4233 + a12 * a3143_4133 - a13 * a3142_4132; + double q[4][4]; + q[0][0] = a12 * a3344_4334 - a13 * a3244_4234 + a14 * a3243_4233; + q[0][1] = -a11 * a3344_4334 + a13 * a3144_4134 - a14 * a3143_4133; + q[0][2] = a11 * a3244_4234 - a12 * a3144_4134 + a14 * a3142_4132; + q[0][3] = -a11 * a3243_4233 + a12 * a3143_4133 - a13 * a3142_4132; - q[1][0] = a22 * a3344_4334 - a23 * a3244_4234 + a24 * a3243_4233; - q[1][1] = -a21 * a3344_4334 + a23 * a3144_4134 - a24 * a3143_4133; - q[1][2] = a21 * a3244_4234 - a22 * a3144_4134 + a24 * a3142_4132; - q[1][3] = -a21 * a3243_4233 + a22 * a3143_4133 - a23 * a3142_4132; + q[1][0] = a22 * a3344_4334 - a23 * a3244_4234 + a24 * a3243_4233; + q[1][1] = -a21 * a3344_4334 + a23 * a3144_4134 - a24 * a3143_4133; + q[1][2] = a21 * a3244_4234 - a22 * a3144_4134 + a24 * a3142_4132; + q[1][3] = -a21 * a3243_4233 + a22 * a3143_4133 - a23 * a3142_4132; - q[2][0] = a32 * a1324_1423 - a33 * a1224_1422 + a34 * a1223_1322; - q[2][1] = -a31 * a1324_1423 + a33 * a1124_1421 - a34 * a1123_1321; - q[2][2] = a31 * a1224_1422 - a32 * a1124_1421 + a34 * a1122_1221; - q[2][3] = -a31 * a1223_1322 + a32 * a1123_1321 - a33 * a1122_1221; + q[2][0] = a32 * a1324_1423 - a33 * a1224_1422 + a34 * a1223_1322; + q[2][1] = -a31 * a1324_1423 + a33 * a1124_1421 - a34 * a1123_1321; + q[2][2] = a31 * a1224_1422 - a32 * a1124_1421 + a34 * a1122_1221; + q[2][3] = -a31 * a1223_1322 + a32 * a1123_1321 - a33 * a1122_1221; - q[3][0] = a42 * a1324_1423 - a43 * a1224_1422 + a44 * a1223_1322; - q[3][1] = -a41 * a1324_1423 + a43 * a1124_1421 - a44 * a1123_1321; - q[3][2] = a41 * a1224_1422 - a42 * a1124_1421 + a44 * a1122_1221; - q[3][3] = -a41 * a1223_1322 + a42 * a1123_1321 - a43 * a1122_1221; + q[3][0] = a42 * a1324_1423 - a43 * a1224_1422 + a44 * a1223_1322; + q[3][1] = -a41 * a1324_1423 + a43 * a1124_1421 - a44 * a1123_1321; + q[3][2] = a41 * a1224_1422 - a42 * a1124_1421 + a44 * a1122_1221; + q[3][3] = -a41 * a1223_1322 + a42 * a1123_1321 - a43 * a1122_1221; - double qsqr[4]; - for (int i=0;i<4;i++) - qsqr[i] = q[i][0]*q[i][0] + q[i][1]*q[i][1] + q[i][2]*q[i][2] + q[i][3]*q[i][3]; + double qsqr[4]; + for (int i=0;i<4;i++) + qsqr[i] = q[i][0]*q[i][0] + q[i][1]*q[i][1] + q[i][2]*q[i][2] + q[i][3]*q[i][3]; - int bi = 0; - double max = 0; - for (int i=0;i<4;i++) - { - if (qsqr[i] > max) - { - bi = i; - max = qsqr[i]; - } - } + int bi = 0; + double max = 0; + for (int i=0;i<4;i++) + { + if (qsqr[i] > max) + { + bi = i; + max = qsqr[i]; + } + } - bool too_small = false; - if (qsqr[bi] < evecprec) - { - //if qsqr is still too small, return the identity rotation. - q[bi][0] = 1; - q[bi][1] = 0; - q[bi][2] = 0; - q[bi][3] = 0; - too_small = true; - } - else - { - double normq = sqrt(qsqr[bi]); - q[bi][0] /= normq; - q[bi][1] /= normq; - q[bi][2] /= normq; - q[bi][3] /= normq; - } + bool too_small = false; + if (qsqr[bi] < evecprec) + { + //if qsqr is still too small, return the identity rotation. + q[bi][0] = 1; + q[bi][1] = 0; + q[bi][2] = 0; + q[bi][3] = 0; + too_small = true; + } + else + { + double normq = sqrt(qsqr[bi]); + q[bi][0] /= normq; + q[bi][1] /= normq; + q[bi][2] /= normq; + q[bi][3] /= normq; + } - memcpy(qopt, q[bi], 4 * sizeof(double)); - return !too_small; + memcpy(qopt, q[bi], 4 * sizeof(double)); + return !too_small; } int polar_decomposition_3x3(double* _A, bool right_sided, double* U, double* P) { - double A[9]; - memcpy(A, _A, 9 * sizeof(double)); + double A[9]; + memcpy(A, _A, 9 * sizeof(double)); - double det = matrix_determinant_3x3(A); - if (det < 0) - flip_matrix(A); + double det = matrix_determinant_3x3(A); + if (det < 0) + flip_matrix(A); - double q[4]; - double nrmsdsq = 0; - optimal_quaternion(A, true, -1, &nrmsdsq, q); - q[0] = -q[0]; - quaternion_to_rotation_matrix(q, U); + double q[4]; + double nrmsdsq = 0; + optimal_quaternion(A, true, -1, &nrmsdsq, q); + q[0] = -q[0]; + quaternion_to_rotation_matrix(q, U); - if (det < 0) - flip_matrix(U); + if (det < 0) + flip_matrix(U); - double UT[9] = {U[0], U[3], U[6], U[1], U[4], U[7], U[2], U[5], U[8]}; + double UT[9] = {U[0], U[3], U[6], U[1], U[4], U[7], U[2], U[5], U[8]}; - if (right_sided) - matmul_3x3(UT, _A, P); - else - matmul_3x3(_A, UT, P); + if (right_sided) + matmul_3x3(UT, _A, P); + else + matmul_3x3(_A, UT, P); - return 0; + return 0; } void InnerProduct(double *A, int num, const double (*coords1)[3], double (*coords2)[3], int8_t* permutation) { - A[0] = A[1] = A[2] = A[3] = A[4] = A[5] = A[6] = A[7] = A[8] = 0.0; + A[0] = A[1] = A[2] = A[3] = A[4] = A[5] = A[6] = A[7] = A[8] = 0.0; - for (int i = 0; i < num; ++i) - { - double x1 = coords1[i][0]; - double y1 = coords1[i][1]; - double z1 = coords1[i][2]; + for (int i = 0; i < num; ++i) + { + double x1 = coords1[i][0]; + double y1 = coords1[i][1]; + double z1 = coords1[i][2]; - double x2 = coords2[permutation[i]][0]; - double y2 = coords2[permutation[i]][1]; - double z2 = coords2[permutation[i]][2]; + double x2 = coords2[permutation[i]][0]; + double y2 = coords2[permutation[i]][1]; + double z2 = coords2[permutation[i]][2]; - A[0] += x1 * x2; - A[1] += x1 * y2; - A[2] += x1 * z2; + A[0] += x1 * x2; + A[1] += x1 * y2; + A[2] += x1 * z2; - A[3] += y1 * x2; - A[4] += y1 * y2; - A[5] += y1 * z2; + A[3] += y1 * x2; + A[4] += y1 * y2; + A[5] += y1 * z2; - A[6] += z1 * x2; - A[7] += z1 * y2; - A[8] += z1 * z2; - } + A[6] += z1 * x2; + A[7] += z1 * y2; + A[8] += z1 * z2; + } } int FastCalcRMSDAndRotation(double *A, double E0, double *p_nrmsdsq, double *q, double* U) { - optimal_quaternion(A, false, E0, p_nrmsdsq, q); - quaternion_to_rotation_matrix(q, U); - return 0; + optimal_quaternion(A, false, E0, p_nrmsdsq, q); + quaternion_to_rotation_matrix(q, U); + return 0; } } diff --git a/src/USER-PTM/ptm_polar.h b/src/USER-PTM/ptm_polar.h index e1980f974a..e03963048b 100644 --- a/src/USER-PTM/ptm_polar.h +++ b/src/USER-PTM/ptm_polar.h @@ -1,9 +1,17 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #ifndef PTM_POLAR_H #define PTM_POLAR_H #include #include -#include namespace ptm { diff --git a/src/USER-PTM/ptm_quat.cpp b/src/USER-PTM/ptm_quat.cpp index 0d1787984e..4a93499b3a 100644 --- a/src/USER-PTM/ptm_quat.cpp +++ b/src/USER-PTM/ptm_quat.cpp @@ -1,399 +1,339 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #include #include #include +#include namespace ptm { #define SIGN(x) (x >= 0 ? 1 : -1) -#define MIN(X, Y) (((X) < (Y)) ? (X) : (Y)) -#define MAX(X, Y) (((X) > (Y)) ? (X) : (Y)) -#define SQRT_2 1.4142135623730951454746218587388284504414 -#define HALF_SQRT_2 0.7071067811865474617150084668537601828575 +const double generator_cubic[24][4] = { + { 1, 0, 0, 0 }, + { sqrt(2)/2, sqrt(2)/2, 0, 0 }, + { sqrt(2)/2, 0, sqrt(2)/2, 0 }, + { sqrt(2)/2, 0, 0, sqrt(2)/2 }, + { sqrt(2)/2, 0, 0, -sqrt(2)/2 }, + { sqrt(2)/2, 0, -sqrt(2)/2, 0 }, + { sqrt(2)/2, -sqrt(2)/2, -0, -0 }, + { 0.5, 0.5, 0.5, 0.5 }, + { 0.5, 0.5, 0.5, -0.5 }, + { 0.5, 0.5, -0.5, 0.5 }, + { 0.5, 0.5, -0.5, -0.5 }, + { 0.5, -0.5, 0.5, 0.5 }, + { 0.5, -0.5, 0.5, -0.5 }, + { 0.5, -0.5, -0.5, 0.5 }, + { 0.5, -0.5, -0.5, -0.5 }, + { 0, 1, 0, 0 }, + { 0, sqrt(2)/2, sqrt(2)/2, 0 }, + { 0, sqrt(2)/2, 0, sqrt(2)/2 }, + { 0, sqrt(2)/2, 0, -sqrt(2)/2 }, + { 0, sqrt(2)/2, -sqrt(2)/2, 0 }, + { 0, 0, 1, 0 }, + { 0, 0, sqrt(2)/2, sqrt(2)/2 }, + { 0, 0, sqrt(2)/2, -sqrt(2)/2 }, + { 0, 0, 0, 1 }, +}; -#define PHI 1.6180339887498949025257388711906969547272 -#define HALF_PHI 0.8090169943749474512628694355953484773636 +const double generator_diamond_cubic[12][4] = { + { 1, 0, 0, 0 }, + { 0.5, 0.5, 0.5, 0.5 }, + { 0.5, 0.5, 0.5, -0.5 }, + { 0.5, 0.5, -0.5, 0.5 }, + { 0.5, 0.5, -0.5, -0.5 }, + { 0.5, -0.5, 0.5, 0.5 }, + { 0.5, -0.5, 0.5, -0.5 }, + { 0.5, -0.5, -0.5, 0.5 }, + { 0.5, -0.5, -0.5, -0.5 }, + { 0, 1, 0, 0 }, + { 0, 0, 1, 0 }, + { 0, 0, 0, 1 }, +}; -#define INV_PHI 0.6180339887498947915034364086750429123640 -#define HALF_INV_PHI 0.3090169943749473957517182043375214561820 - -#define SQRT_5_ 2.23606797749978969640917366873127623544061835961152572427089 -#define SQRT_2_3 0.8164965809277260344600790631375275552273 -#define SQRT_1_6 0.4082482904638630172300395315687637776136 +const double generator_hcp[6][4] = { + { 1, 0, 0, 0 }, + { 0.5, 0, 0, sqrt(3)/2 }, + { 0.5, 0, 0, -sqrt(3)/2 }, + { 0, sqrt(3)/2, 0.5, 0 }, + { 0, sqrt(3)/2, -0.5, 0 }, + { 0, 0, 1, 0 }, +}; -double generator_cubic[24][4] = { {1, 0, 0, 0 }, - {0, 1, 0, 0 }, - {0, 0, 1, 0 }, - {0, 0, 0, 1 }, - {0.5, 0.5, 0.5, 0.5 }, - {0.5, 0.5, -0.5, 0.5 }, - {0.5, -0.5, 0.5, 0.5 }, - {0.5, -0.5, -0.5, 0.5 }, - {-0.5, 0.5, 0.5, 0.5 }, - {-0.5, 0.5, -0.5, 0.5 }, - {-0.5, -0.5, 0.5, 0.5 }, - {-0.5, -0.5, -0.5, 0.5 }, - {HALF_SQRT_2, HALF_SQRT_2, 0, 0 }, - {HALF_SQRT_2, 0, HALF_SQRT_2, 0 }, - {HALF_SQRT_2, 0, 0, HALF_SQRT_2 }, - {-HALF_SQRT_2, HALF_SQRT_2, 0, 0 }, - {-HALF_SQRT_2, 0, HALF_SQRT_2, 0 }, - {-HALF_SQRT_2, 0, 0, HALF_SQRT_2 }, - {0, HALF_SQRT_2, HALF_SQRT_2, 0 }, - {0, HALF_SQRT_2, 0, HALF_SQRT_2 }, - {0, 0, HALF_SQRT_2, HALF_SQRT_2 }, - {0, -HALF_SQRT_2, HALF_SQRT_2, 0 }, - {0, -HALF_SQRT_2, 0, HALF_SQRT_2 }, - {0, 0, -HALF_SQRT_2, HALF_SQRT_2 } }; +const double generator_hcp_conventional[12][4] = { + { 1, 0, 0, 0 }, + { sqrt(3)/2, 0, 0, 0.5 }, + { sqrt(3)/2, 0, 0, -0.5 }, + { 0.5, 0, 0, sqrt(3)/2 }, + { 0.5, 0, 0, -sqrt(3)/2 }, + { 0, 1, 0, 0 }, + { 0, sqrt(3)/2, 0.5, 0 }, + { 0, sqrt(3)/2, -0.5, 0 }, + { 0, 0.5, sqrt(3)/2, 0 }, + { 0, 0.5, -sqrt(3)/2, 0 }, + { 0, 0, 1, 0 }, + { 0, 0, 0, 1 }, +}; -double generator_diamond_cubic[12][4] = { {1, 0, 0, 0 }, - {0, 1, 0, 0 }, - {0, 0, 1, 0 }, - {0, 0, 0, 1 }, - {0.5, 0.5, 0.5, 0.5 }, - {0.5, 0.5, -0.5, 0.5 }, - {0.5, -0.5, 0.5, 0.5 }, - {0.5, -0.5, -0.5, 0.5 }, - {-0.5, 0.5, 0.5, 0.5 }, - {-0.5, 0.5, -0.5, 0.5 }, - {-0.5, -0.5, 0.5, 0.5 }, - {-0.5, -0.5, -0.5, 0.5 } }; +const double generator_diamond_hexagonal[3][4] = { + { 1, 0, 0, 0 }, + { 0.5, 0, 0, sqrt(3)/2 }, + { 0.5, 0, 0, -sqrt(3)/2 }, +}; -double generator_hcp[6][4] = { {1, 0, 0, 0}, - {0.5, 0.5, 0.5, 0.5}, - {0.5, -0.5, -0.5, -0.5}, - {0, SQRT_2_3, -SQRT_1_6, -SQRT_1_6}, - {0, SQRT_1_6, -SQRT_2_3, SQRT_1_6}, - {0, SQRT_1_6, SQRT_1_6, -SQRT_2_3} }; +const double generator_icosahedral[60][4] = { + { 1, 0, 0, 0 }, + { (1+sqrt(5))/4, 0.5, sqrt(25-10*sqrt(5))/10, sqrt(50-10*sqrt(5))/20 }, + { (1+sqrt(5))/4, 0.5, -sqrt(25-10*sqrt(5))/10, -sqrt(50-10*sqrt(5))/20 }, + { (1+sqrt(5))/4, 1/(1+sqrt(5)), sqrt(10*sqrt(5)+50)/20, -sqrt(50-10*sqrt(5))/20 }, + { (1+sqrt(5))/4, 1/(1+sqrt(5)), -sqrt(10*sqrt(5)+50)/20, sqrt(50-10*sqrt(5))/20 }, + { (1+sqrt(5))/4, 0, sqrt(50-10*sqrt(5))/10, sqrt(50-10*sqrt(5))/20 }, + { (1+sqrt(5))/4, 0, 0, sqrt(5./8-sqrt(5)/8) }, + { (1+sqrt(5))/4, 0, 0, -sqrt(5./8-sqrt(5)/8) }, + { (1+sqrt(5))/4, 0, -sqrt(50-10*sqrt(5))/10, -sqrt(50-10*sqrt(5))/20 }, + { (1+sqrt(5))/4, -1/(1+sqrt(5)), sqrt(10*sqrt(5)+50)/20, -sqrt(50-10*sqrt(5))/20 }, + { (1+sqrt(5))/4, -1/(1+sqrt(5)), -sqrt(10*sqrt(5)+50)/20, sqrt(50-10*sqrt(5))/20 }, + { (1+sqrt(5))/4, -0.5, sqrt(25-10*sqrt(5))/10, sqrt(50-10*sqrt(5))/20 }, + { (1+sqrt(5))/4, -0.5, -sqrt(25-10*sqrt(5))/10, -sqrt(50-10*sqrt(5))/20 }, + { 0.5, (1+sqrt(5))/4, sqrt(50-10*sqrt(5))/20, -sqrt(25-10*sqrt(5))/10 }, + { 0.5, (1+sqrt(5))/4, -sqrt(50-10*sqrt(5))/20, sqrt(25-10*sqrt(5))/10 }, + { 0.5, 0.5, sqrt((5+2*sqrt(5))/20), sqrt(25-10*sqrt(5))/10 }, + { 0.5, 0.5, sqrt(25-10*sqrt(5))/10, -sqrt((5+2*sqrt(5))/20) }, + { 0.5, 0.5, -sqrt(25-10*sqrt(5))/10, sqrt((5+2*sqrt(5))/20) }, + { 0.5, 0.5, -sqrt((5+2*sqrt(5))/20), -sqrt(25-10*sqrt(5))/10 }, + { 0.5, 1/(1+sqrt(5)), sqrt(10*sqrt(5)+50)/20, sqrt((5+2*sqrt(5))/20) }, + { 0.5, 1/(1+sqrt(5)), -sqrt(10*sqrt(5)+50)/20, -sqrt((5+2*sqrt(5))/20) }, + { 0.5, 0, sqrt((5+sqrt(5))/10), -sqrt(25-10*sqrt(5))/10 }, + { 0.5, 0, sqrt(50-10*sqrt(5))/10, -sqrt((5+2*sqrt(5))/20) }, + { 0.5, 0, -sqrt(50-10*sqrt(5))/10, sqrt((5+2*sqrt(5))/20) }, + { 0.5, 0, -sqrt((5+sqrt(5))/10), sqrt(25-10*sqrt(5))/10 }, + { 0.5, -1/(1+sqrt(5)), sqrt(10*sqrt(5)+50)/20, sqrt((5+2*sqrt(5))/20) }, + { 0.5, -1/(1+sqrt(5)), -sqrt(10*sqrt(5)+50)/20, -sqrt((5+2*sqrt(5))/20) }, + { 0.5, -0.5, sqrt((5+2*sqrt(5))/20), sqrt(25-10*sqrt(5))/10 }, + { 0.5, -0.5, sqrt(25-10*sqrt(5))/10, -sqrt((5+2*sqrt(5))/20) }, + { 0.5, -0.5, -sqrt(25-10*sqrt(5))/10, sqrt((5+2*sqrt(5))/20) }, + { 0.5, -0.5, -sqrt((5+2*sqrt(5))/20), -sqrt(25-10*sqrt(5))/10 }, + { 0.5, -(1+sqrt(5))/4, sqrt(50-10*sqrt(5))/20, -sqrt(25-10*sqrt(5))/10 }, + { 0.5, -(1+sqrt(5))/4, -sqrt(50-10*sqrt(5))/20, sqrt(25-10*sqrt(5))/10 }, + { 1/(1+sqrt(5)), (1+sqrt(5))/4, sqrt(50-10*sqrt(5))/20, sqrt(10*sqrt(5)+50)/20 }, + { 1/(1+sqrt(5)), (1+sqrt(5))/4, -sqrt(50-10*sqrt(5))/20, -sqrt(10*sqrt(5)+50)/20 }, + { 1/(1+sqrt(5)), 0.5, sqrt((5+2*sqrt(5))/20), -sqrt(10*sqrt(5)+50)/20 }, + { 1/(1+sqrt(5)), 0.5, -sqrt((5+2*sqrt(5))/20), sqrt(10*sqrt(5)+50)/20 }, + { 1/(1+sqrt(5)), 0, sqrt((5+sqrt(5))/10), sqrt(10*sqrt(5)+50)/20 }, + { 1/(1+sqrt(5)), 0, 0, sqrt(1-1/(2*sqrt(5)+6)) }, + { 1/(1+sqrt(5)), 0, 0, -sqrt(1-1/(2*sqrt(5)+6)) }, + { 1/(1+sqrt(5)), 0, -sqrt((5+sqrt(5))/10), -sqrt(10*sqrt(5)+50)/20 }, + { 1/(1+sqrt(5)), -0.5, sqrt((5+2*sqrt(5))/20), -sqrt(10*sqrt(5)+50)/20 }, + { 1/(1+sqrt(5)), -0.5, -sqrt((5+2*sqrt(5))/20), sqrt(10*sqrt(5)+50)/20 }, + { 1/(1+sqrt(5)), -(1+sqrt(5))/4, sqrt(50-10*sqrt(5))/20, sqrt(10*sqrt(5)+50)/20 }, + { 1/(1+sqrt(5)), -(1+sqrt(5))/4, -sqrt(50-10*sqrt(5))/20, -sqrt(10*sqrt(5)+50)/20 }, + { 0, 1, 0, 0 }, + { 0, (1+sqrt(5))/4, sqrt(5./8-sqrt(5)/8), 0 }, + { 0, (1+sqrt(5))/4, sqrt(50-10*sqrt(5))/20, -sqrt(50-10*sqrt(5))/10 }, + { 0, (1+sqrt(5))/4, -sqrt(50-10*sqrt(5))/20, sqrt(50-10*sqrt(5))/10 }, + { 0, (1+sqrt(5))/4, -sqrt(5./8-sqrt(5)/8), 0 }, + { 0, 0.5, sqrt((5+2*sqrt(5))/20), sqrt(50-10*sqrt(5))/10 }, + { 0, 0.5, sqrt(25-10*sqrt(5))/10, sqrt((5+sqrt(5))/10) }, + { 0, 0.5, -sqrt(25-10*sqrt(5))/10, -sqrt((5+sqrt(5))/10) }, + { 0, 0.5, -sqrt((5+2*sqrt(5))/20), -sqrt(50-10*sqrt(5))/10 }, + { 0, 1/(1+sqrt(5)), sqrt(1-1/(2*sqrt(5)+6)), 0 }, + { 0, 1/(1+sqrt(5)), sqrt(10*sqrt(5)+50)/20, -sqrt((5+sqrt(5))/10) }, + { 0, 1/(1+sqrt(5)), -sqrt(10*sqrt(5)+50)/20, sqrt((5+sqrt(5))/10) }, + { 0, 1/(1+sqrt(5)), -sqrt(1-1/(2*sqrt(5)+6)), 0 }, + { 0, 0, sqrt((5+sqrt(5))/10), -sqrt(50-10*sqrt(5))/10 }, + { 0, 0, sqrt(50-10*sqrt(5))/10, sqrt((5+sqrt(5))/10) }, +}; -double generator_diamond_hexagonal[3][4] = { {1, 0, 0, 0}, - {0.5, 0.5, 0.5, 0.5}, - {0.5, -0.5, -0.5, -0.5} }; - -double generator_icosahedral[60][4] = { {1, 0, 0, 0}, - {HALF_PHI, -HALF_INV_PHI, -0.5, 0}, - {HALF_PHI, 0, -HALF_INV_PHI, -0.5}, - {HALF_PHI, -0.5, 0, -HALF_INV_PHI}, - {HALF_PHI, HALF_INV_PHI, -0.5, 0}, - {HALF_PHI, 0, HALF_INV_PHI, -0.5}, - {HALF_PHI, -0.5, 0, HALF_INV_PHI}, - {HALF_PHI, 0.5, 0, -HALF_INV_PHI}, - {HALF_PHI, 0, -HALF_INV_PHI, 0.5}, - {HALF_PHI, -HALF_INV_PHI, 0.5, 0}, - {HALF_PHI, 0, HALF_INV_PHI, 0.5}, - {HALF_PHI, HALF_INV_PHI, 0.5, 0}, - {HALF_PHI, 0.5, 0, HALF_INV_PHI}, - {0.5, HALF_PHI, -HALF_INV_PHI, 0}, - {0.5, HALF_PHI, HALF_INV_PHI, 0}, - {0.5, 0.5, 0.5, 0.5}, - {0.5, 0.5, 0.5, -0.5}, - {0.5, 0.5, -0.5, 0.5}, - {0.5, 0.5, -0.5, -0.5}, - {0.5, HALF_INV_PHI, 0, HALF_PHI}, - {0.5, HALF_INV_PHI, 0, -HALF_PHI}, - {0.5, 0, HALF_PHI, -HALF_INV_PHI}, - {0.5, 0, HALF_PHI, HALF_INV_PHI}, - {0.5, 0, -HALF_PHI, -HALF_INV_PHI}, - {0.5, 0, -HALF_PHI, HALF_INV_PHI}, - {0.5, -HALF_INV_PHI, 0, HALF_PHI}, - {0.5, -HALF_INV_PHI, 0, -HALF_PHI}, - {0.5, -0.5, 0.5, 0.5}, - {0.5, -0.5, 0.5, -0.5}, - {0.5, -0.5, -0.5, 0.5}, - {0.5, -0.5, -0.5, -0.5}, - {0.5, -HALF_PHI, -HALF_INV_PHI, 0}, - {0.5, -HALF_PHI, HALF_INV_PHI, 0}, - {HALF_INV_PHI, -HALF_PHI, 0, -0.5}, - {HALF_INV_PHI, 0, -0.5, -HALF_PHI}, - {HALF_INV_PHI, -0.5, -HALF_PHI, 0}, - {HALF_INV_PHI, 0, 0.5, -HALF_PHI}, - {HALF_INV_PHI, -HALF_PHI, 0, 0.5}, - {HALF_INV_PHI, 0.5, -HALF_PHI, 0}, - {HALF_INV_PHI, HALF_PHI, 0, -0.5}, - {HALF_INV_PHI, -0.5, HALF_PHI, 0}, - {HALF_INV_PHI, 0, -0.5, HALF_PHI}, - {HALF_INV_PHI, HALF_PHI, 0, 0.5}, - {HALF_INV_PHI, 0, 0.5, HALF_PHI}, - {HALF_INV_PHI, 0.5, HALF_PHI, 0}, - {0, 1, 0, 0}, - {0, HALF_PHI, -0.5, HALF_INV_PHI}, - {0, HALF_PHI, -0.5, -HALF_INV_PHI}, - {0, HALF_PHI, 0.5, HALF_INV_PHI}, - {0, HALF_PHI, 0.5, -HALF_INV_PHI}, - {0, 0.5, HALF_INV_PHI, -HALF_PHI}, - {0, 0.5, HALF_INV_PHI, HALF_PHI}, - {0, 0.5, -HALF_INV_PHI, -HALF_PHI}, - {0, 0.5, -HALF_INV_PHI, HALF_PHI}, - {0, HALF_INV_PHI, -HALF_PHI, 0.5}, - {0, HALF_INV_PHI, -HALF_PHI, -0.5}, - {0, HALF_INV_PHI, HALF_PHI, 0.5}, - {0, HALF_INV_PHI, HALF_PHI, -0.5}, - {0, 0, 1, 0}, - {0, 0, 0, 1} }; static void quat_rot(double* r, double* a, double* b) { - b[0] = (r[0] * a[0] - r[1] * a[1] - r[2] * a[2] - r[3] * a[3]); - b[1] = (r[0] * a[1] + r[1] * a[0] + r[2] * a[3] - r[3] * a[2]); - b[2] = (r[0] * a[2] - r[1] * a[3] + r[2] * a[0] + r[3] * a[1]); - b[3] = (r[0] * a[3] + r[1] * a[2] - r[2] * a[1] + r[3] * a[0]); + b[0] = (r[0] * a[0] - r[1] * a[1] - r[2] * a[2] - r[3] * a[3]); + b[1] = (r[0] * a[1] + r[1] * a[0] + r[2] * a[3] - r[3] * a[2]); + b[2] = (r[0] * a[2] - r[1] * a[3] + r[2] * a[0] + r[3] * a[1]); + b[3] = (r[0] * a[3] + r[1] * a[2] - r[2] * a[1] + r[3] * a[0]); } -static int rotate_quaternion_into_fundamental_zone(int num_generators, double (*generator)[4], double* q) +static int rotate_quaternion_into_fundamental_zone(int num_generators, const double (*generator)[4], double* q) { - double max = 0.0; - int i = 0, bi = -1; - for (i=0;i max) - { - max = t; - bi = i; - } - } + double max = 0.0; + int i = 0, bi = -1; + for (i=0;i max) + { + max = t; + bi = i; + } + } - double f[4]; - quat_rot(q, generator[bi], f); - memcpy(q, &f, 4 * sizeof(double)); - if (q[0] < 0) - { - q[0] = -q[0]; - q[1] = -q[1]; - q[2] = -q[2]; - q[3] = -q[3]; - } + double f[4]; + quat_rot(q, (double*)generator[bi], f); + memcpy(q, &f, 4 * sizeof(double)); + if (q[0] < 0) + { + q[0] = -q[0]; + q[1] = -q[1]; + q[2] = -q[2]; + q[3] = -q[3]; + } - return bi; + return bi; } int rotate_quaternion_into_cubic_fundamental_zone(double* q) { - return rotate_quaternion_into_fundamental_zone(24, generator_cubic, q); + return rotate_quaternion_into_fundamental_zone(24, generator_cubic, q); } int rotate_quaternion_into_diamond_cubic_fundamental_zone(double* q) { - return rotate_quaternion_into_fundamental_zone(12, generator_diamond_cubic, q); + return rotate_quaternion_into_fundamental_zone(12, generator_diamond_cubic, q); } int rotate_quaternion_into_icosahedral_fundamental_zone(double* q) { - return rotate_quaternion_into_fundamental_zone(60, generator_icosahedral, q); + return rotate_quaternion_into_fundamental_zone(60, generator_icosahedral, q); } int rotate_quaternion_into_hcp_fundamental_zone(double* q) { - return rotate_quaternion_into_fundamental_zone(6, generator_hcp, q); + return rotate_quaternion_into_fundamental_zone(6, generator_hcp, q); +} + +int rotate_quaternion_into_hcp_conventional_fundamental_zone(double* q) +{ + return rotate_quaternion_into_fundamental_zone(12, generator_hcp_conventional, q); } int rotate_quaternion_into_diamond_hexagonal_fundamental_zone(double* q) { - return rotate_quaternion_into_fundamental_zone(3, generator_diamond_hexagonal, q); + return rotate_quaternion_into_fundamental_zone(3, generator_diamond_hexagonal, q); } double quat_dot(double* a, double* b) { - return a[0] * b[0] - + a[1] * b[1] - + a[2] * b[2] - + a[3] * b[3]; + return a[0] * b[0] + + a[1] * b[1] + + a[2] * b[2] + + a[3] * b[3]; } double quat_size(double* q) { - return sqrt(quat_dot(q, q)); + return sqrt(quat_dot(q, q)); } void normalize_quaternion(double* q) { - double size = quat_size(q); + double size = quat_size(q); - q[0] /= size; - q[1] /= size; - q[2] /= size; - q[3] /= size; -} - -void rotation_matrix_to_quaternion(double* u, double* q) -{ - double r11 = u[0]; - double r12 = u[1]; - double r13 = u[2]; - double r21 = u[3]; - double r22 = u[4]; - double r23 = u[5]; - double r31 = u[6]; - double r32 = u[7]; - double r33 = u[8]; - - q[0] = (1.0 + r11 + r22 + r33) / 4.0; - q[1] = (1.0 + r11 - r22 - r33) / 4.0; - q[2] = (1.0 - r11 + r22 - r33) / 4.0; - q[3] = (1.0 - r11 - r22 + r33) / 4.0; - - q[0] = sqrt(MAX(0, q[0])); - q[1] = sqrt(MAX(0, q[1])); - q[2] = sqrt(MAX(0, q[2])); - q[3] = sqrt(MAX(0, q[3])); - - double m0 = MAX(q[0], q[1]); - double m1 = MAX(q[2], q[3]); - double max = MAX(m0, m1); - - int i = 0; - for (i=0;i<4;i++) - if (q[i] == max) - break; - - if (i == 0) - { - q[1] *= SIGN(r32 - r23); - q[2] *= SIGN(r13 - r31); - q[3] *= SIGN(r21 - r12); - } - else if (i == 1) - { - q[0] *= SIGN(r32 - r23); - q[2] *= SIGN(r21 + r12); - q[3] *= SIGN(r13 + r31); - } - else if (i == 2) - { - q[0] *= SIGN(r13 - r31); - q[1] *= SIGN(r21 + r12); - q[3] *= SIGN(r32 + r23); - } - else if (i == 3) - { - q[0] *= SIGN(r21 - r12); - q[1] *= SIGN(r31 + r13); - q[2] *= SIGN(r32 + r23); - } - - normalize_quaternion(q); + q[0] /= size; + q[1] /= size; + q[2] /= size; + q[3] /= size; } void quaternion_to_rotation_matrix(double* q, double* u) { - double a = q[0]; - double b = q[1]; - double c = q[2]; - double d = q[3]; + double a = q[0]; + double b = q[1]; + double c = q[2]; + double d = q[3]; - u[0] = a*a + b*b - c*c - d*d; - u[1] = 2*b*c - 2*a*d; - u[2] = 2*b*d + 2*a*c; + u[0] = a*a + b*b - c*c - d*d; + u[1] = 2*b*c - 2*a*d; + u[2] = 2*b*d + 2*a*c; - u[3] = 2*b*c + 2*a*d; - u[4] = a*a - b*b + c*c - d*d; - u[5] = 2*c*d - 2*a*b; + u[3] = 2*b*c + 2*a*d; + u[4] = a*a - b*b + c*c - d*d; + u[5] = 2*c*d - 2*a*b; - u[6] = 2*b*d - 2*a*c; - u[7] = 2*c*d + 2*a*b; - u[8] = a*a - b*b - c*c + d*d; + u[6] = 2*b*d - 2*a*c; + u[7] = 2*c*d + 2*a*b; + u[8] = a*a - b*b - c*c + d*d; +} + +void rotation_matrix_to_quaternion(double* u, double* q) +{ + double r11 = u[0]; + double r12 = u[1]; + double r13 = u[2]; + double r21 = u[3]; + double r22 = u[4]; + double r23 = u[5]; + double r31 = u[6]; + double r32 = u[7]; + double r33 = u[8]; + + q[0] = (1.0 + r11 + r22 + r33) / 4.0; + q[1] = (1.0 + r11 - r22 - r33) / 4.0; + q[2] = (1.0 - r11 + r22 - r33) / 4.0; + q[3] = (1.0 - r11 - r22 + r33) / 4.0; + + q[0] = sqrt(std::max(0., q[0])); + q[1] = sqrt(std::max(0., q[1])); + q[2] = sqrt(std::max(0., q[2])); + q[3] = sqrt(std::max(0., q[3])); + + double m0 = std::max(q[0], q[1]); + double m1 = std::max(q[2], q[3]); + double max = std::max(m0, m1); + + int i = 0; + for (i=0;i<4;i++) + if (q[i] == max) + break; + + if (i == 0) + { + q[1] *= SIGN(r32 - r23); + q[2] *= SIGN(r13 - r31); + q[3] *= SIGN(r21 - r12); + } + else if (i == 1) + { + q[0] *= SIGN(r32 - r23); + q[2] *= SIGN(r21 + r12); + q[3] *= SIGN(r13 + r31); + } + else if (i == 2) + { + q[0] *= SIGN(r13 - r31); + q[1] *= SIGN(r21 + r12); + q[3] *= SIGN(r32 + r23); + } + else if (i == 3) + { + q[0] *= SIGN(r21 - r12); + q[1] *= SIGN(r31 + r13); + q[2] *= SIGN(r32 + r23); + } + + normalize_quaternion(q); } double quat_quick_misorientation(double* q1, double* q2) { - double t = quat_dot(q1, q2); - t = MIN(1, MAX(-1, t)); - return 2 * t * t - 1; + double t = quat_dot(q1, q2); + t = std::min(1., std::max(-1., t)); + return 2 * t * t - 1; } double quat_misorientation(double* q1, double* q2) { - return acos(quat_quick_misorientation(q1, q2)); -} - - -double quat_quick_disorientation_cubic(double* q0, double* q1) -{ - double qrot[4]; - double qinv[4] = {q0[0], -q0[1], -q0[2], -q0[3]}; - quat_rot(qinv, q1, qrot); - - rotate_quaternion_into_cubic_fundamental_zone(qrot); - double t = qrot[0]; - t = MIN(1, MAX(-1, t)); - return 2 * t * t - 1; -} - -double quat_disorientation_cubic(double* q0, double* q1) -{ - return acos(quat_quick_disorientation_cubic(q0, q1)); -} - -double quat_quick_disorientation_diamond_cubic(double* q0, double* q1) -{ - double qrot[4]; - double qinv[4] = {q0[0], -q0[1], -q0[2], -q0[3]}; - quat_rot(qinv, q1, qrot); - - rotate_quaternion_into_diamond_cubic_fundamental_zone(qrot); - double t = qrot[0]; - t = MIN(1, MAX(-1, t)); - return 2 * t * t - 1; -} - -double quat_disorientation_diamond_cubic(double* q0, double* q1) -{ - return acos(quat_quick_disorientation_diamond_cubic(q0, q1)); -} - -double quat_quick_disorientation_hcp(double* q0, double* q1) -{ - double qrot[4]; - double qinv[4] = {q0[0], -q0[1], -q0[2], -q0[3]}; - quat_rot(qinv, q1, qrot); - - rotate_quaternion_into_hcp_fundamental_zone(qrot); - double t = qrot[0]; - t = MIN(1, MAX(-1, t)); - return 2 * t * t - 1; -} - -double quat_disorientation_hcp(double* q0, double* q1) -{ - return acos(quat_quick_disorientation_hcp(q0, q1)); -} - -double quat_quick_disorientation_diamond_hexagonal(double* q0, double* q1) -{ - double qrot[4]; - double qinv[4] = {q0[0], -q0[1], -q0[2], -q0[3]}; - quat_rot(qinv, q1, qrot); - - rotate_quaternion_into_diamond_hexagonal_fundamental_zone(qrot); - double t = qrot[0]; - t = MIN(1, MAX(-1, t)); - return 2 * t * t - 1; -} - -double quat_disorientation_diamond_hexagonal(double* q0, double* q1) -{ - return acos(quat_quick_disorientation_diamond_hexagonal(q0, q1)); -} - -double quat_quick_disorientation_icosahedral(double* q0, double* q1) -{ - double qrot[4]; - double qinv[4] = {q0[0], -q0[1], -q0[2], -q0[3]}; - quat_rot(qinv, q1, qrot); - - rotate_quaternion_into_icosahedral_fundamental_zone(qrot); - double t = qrot[0]; - t = MIN(1, MAX(-1, t)); - return 2 * t * t - 1; -} - -double quat_disorientation_icosahedral(double* q0, double* q1) -{ - return acos(quat_quick_disorientation_icosahedral(q0, q1)); + return acos(quat_quick_misorientation(q1, q2)); } } diff --git a/src/USER-PTM/ptm_quat.h b/src/USER-PTM/ptm_quat.h index 74caa2c62c..6f4d88920e 100644 --- a/src/USER-PTM/ptm_quat.h +++ b/src/USER-PTM/ptm_quat.h @@ -1,3 +1,12 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #ifndef PTM_QUAT_H #define PTM_QUAT_H @@ -7,26 +16,15 @@ int rotate_quaternion_into_cubic_fundamental_zone(double* q); int rotate_quaternion_into_diamond_cubic_fundamental_zone(double* q); int rotate_quaternion_into_icosahedral_fundamental_zone(double* q); int rotate_quaternion_into_hcp_fundamental_zone(double* q); +int rotate_quaternion_into_hcp_conventional_fundamental_zone(double* q); int rotate_quaternion_into_diamond_hexagonal_fundamental_zone(double* q); void normalize_quaternion(double* q); void quaternion_to_rotation_matrix(double* q, double* U); void rotation_matrix_to_quaternion(double* u, double* q); double quat_dot(double* a, double* b); -double quat_quick_misorientation(double* q1, double* q2); double quat_misorientation(double* q1, double* q2); -double quat_quick_disorientation_cubic(double* q0, double* q1); -double quat_disorientation_cubic(double* q0, double* q1); -double quat_quick_disorientation_diamond_cubic(double* q0, double* q1); -double quat_disorientation_diamond_cubic(double* q0, double* q1); -double quat_quick_disorientation_hcp(double* q0, double* q1); -double quat_disorientation_hcp(double* q0, double* q1); -double quat_quick_disorientation_diamond_hexagonal(double* q0, double* q1); -double quat_disorientation_diamond_hexagonal(double* q0, double* q1); -double quat_quick_disorientation_icosahedral(double* q0, double* q1); -double quat_disorientation_icosahedral(double* q0, double* q1); - } #endif diff --git a/src/USER-PTM/ptm_structure_matcher.cpp b/src/USER-PTM/ptm_structure_matcher.cpp index 169a2d0256..d50676a3c1 100644 --- a/src/USER-PTM/ptm_structure_matcher.cpp +++ b/src/USER-PTM/ptm_structure_matcher.cpp @@ -1,3 +1,12 @@ +/*Copyright (c) 2016 PM Larsen + +Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +*/ + #include #include #include @@ -18,280 +27,349 @@ namespace ptm { static double calc_rmsd(int num_points, const double (*ideal_points)[3], double (*normalized)[3], int8_t* mapping, - double G1, double G2, double E0, double* q, double* p_scale) + double G1, double G2, double E0, double* q, double* p_scale) { - double A0[9]; - InnerProduct(A0, num_points, ideal_points, normalized, mapping); + double A0[9]; + InnerProduct(A0, num_points, ideal_points, normalized, mapping); - double nrmsdsq, rot[9]; - FastCalcRMSDAndRotation(A0, E0, &nrmsdsq, q, rot); + double nrmsdsq, rot[9]; + FastCalcRMSDAndRotation(A0, E0, &nrmsdsq, q, rot); - double k0 = 0; - for (int i=0;inum_nbrs + 1; - const double (*ideal_points)[3] = s->points; - int8_t inverse_labelling[PTM_MAX_POINTS]; - int8_t mapping[PTM_MAX_POINTS]; + int num_points = s->num_nbrs + 1; + const double (*ideal_points)[3] = s->points; + int8_t inverse_labelling[PTM_MAX_POINTS]; + int8_t mapping[PTM_MAX_POINTS]; - for (int i=0; inum_graphs;i++) - { - if (hash != s->graphs[i].hash) - continue; + for (int i = 0;inum_graphs;i++) + { + if (hash != s->graphs[i].hash) + continue; - graph_t* gref = &s->graphs[i]; - for (int j = 0;jnum_automorphisms;j++) - { - for (int k=0;kautomorphism_index + j][k]] = inverse_labelling[ gref->canonical_labelling[k] ]; + graph_t* gref = &s->graphs[i]; + for (int j = 0;jnum_automorphisms;j++) + { + for (int k=0;kautomorphism_index + j][k]] = inverse_labelling[ gref->canonical_labelling[k] ]; - double q[4], scale = 0; - double rmsd = calc_rmsd(num_points, ideal_points, normalized, mapping, G1, G2, E0, q, &scale); - if (rmsd < res->rmsd) - { - res->rmsd = rmsd; - res->scale = scale; - res->ref_struct = s; - memcpy(res->q, q, 4 * sizeof(double)); - memcpy(res->mapping, mapping, sizeof(int8_t) * num_points); - } - } - } + double q[4], scale = 0; + double rmsd = calc_rmsd(num_points, ideal_points, normalized, mapping, G1, G2, E0, q, &scale); + if (rmsd < res->rmsd) + { + res->rmsd = rmsd; + res->scale = scale; + res->ref_struct = s; + memcpy(res->q, q, 4 * sizeof(double)); + memcpy(res->mapping, mapping, sizeof(int8_t) * num_points); + } + } + } } int match_general(const refdata_t* s, double (*ch_points)[3], double (*points)[3], convexhull_t* ch, result_t* res) { - int8_t degree[PTM_MAX_NBRS]; - int8_t facets[PTM_MAX_FACETS][3]; + int8_t degree[PTM_MAX_NBRS]; + int8_t facets[PTM_MAX_FACETS][3]; - int ret = get_convex_hull(s->num_nbrs + 1, (const double (*)[3])ch_points, ch, facets); - ch->ok = ret >= 0; - if (ret != 0) - return PTM_NO_ERROR; + int ret = get_convex_hull(s->num_nbrs + 1, (const double (*)[3])ch_points, ch, facets); + ch->ok = ret >= 0; + if (ret != 0) + return PTM_NO_ERROR; - if (ch->num_facets != s->num_facets) - return PTM_NO_ERROR; //incorrect number of facets in convex hull + if (ch->num_facets != s->num_facets) + return PTM_NO_ERROR; //incorrect number of facets in convex hull - int max_degree = graph_degree(s->num_facets, facets, s->num_nbrs, degree); - if (max_degree > s->max_degree) - return PTM_NO_ERROR; + int max_degree = graph_degree(s->num_facets, facets, s->num_nbrs, degree); + if (max_degree > s->max_degree) + return PTM_NO_ERROR; - if (s->type == PTM_MATCH_SC) - for (int i = 0;inum_nbrs;i++) - if (degree[i] != 4) - return PTM_NO_ERROR; + if (s->type == PTM_MATCH_SC) + for (int i = 0;inum_nbrs;i++) + if (degree[i] != 4) + return PTM_NO_ERROR; - double normalized[PTM_MAX_POINTS][3]; - subtract_barycentre(s->num_nbrs + 1, points, normalized); + double normalized[PTM_MAX_POINTS][3]; + subtract_barycentre(s->num_nbrs + 1, points, normalized); - int8_t code[2 * PTM_MAX_EDGES]; - int8_t colours[PTM_MAX_POINTS] = {0}; - int8_t canonical_labelling[PTM_MAX_POINTS]; - uint64_t hash = 0; - ret = canonical_form_coloured(s->num_facets, facets, s->num_nbrs, degree, colours, canonical_labelling, &code[0], &hash); - if (ret != PTM_NO_ERROR) - return ret; + int8_t code[2 * PTM_MAX_EDGES]; + int8_t colours[PTM_MAX_POINTS] = {0}; + int8_t canonical_labelling[PTM_MAX_POINTS]; + uint64_t hash = 0; + ret = canonical_form_coloured(s->num_facets, facets, s->num_nbrs, degree, colours, canonical_labelling, &code[0], &hash); + if (ret != PTM_NO_ERROR) + return ret; - check_graphs(s, hash, canonical_labelling, normalized, res); - return PTM_NO_ERROR; + check_graphs(s, hash, canonical_labelling, normalized, res); + return PTM_NO_ERROR; } int match_fcc_hcp_ico(double (*ch_points)[3], double (*points)[3], int32_t flags, convexhull_t* ch, result_t* res) { - int num_nbrs = structure_fcc.num_nbrs; - int num_facets = structure_fcc.num_facets; - int max_degree = structure_fcc.max_degree; + int num_nbrs = structure_fcc.num_nbrs; + int num_facets = structure_fcc.num_facets; + int max_degree = structure_fcc.max_degree; - int8_t degree[PTM_MAX_NBRS]; - int8_t facets[PTM_MAX_FACETS][3]; + int8_t degree[PTM_MAX_NBRS]; + int8_t facets[PTM_MAX_FACETS][3]; - int ret = get_convex_hull(num_nbrs + 1, (const double (*)[3])ch_points, ch, facets); - ch->ok = ret >= 0; - if (ret != 0) - return PTM_NO_ERROR; + int ret = get_convex_hull(num_nbrs + 1, (const double (*)[3])ch_points, ch, facets); + ch->ok = ret >= 0; + if (ret != 0) + return PTM_NO_ERROR; - if (ch->num_facets != num_facets) - return PTM_NO_ERROR; //incorrect number of facets in convex hull + if (ch->num_facets != num_facets) + return PTM_NO_ERROR; //incorrect number of facets in convex hull - int _max_degree = graph_degree(num_facets, facets, num_nbrs, degree); - if (_max_degree > max_degree) - return PTM_NO_ERROR; + int _max_degree = graph_degree(num_facets, facets, num_nbrs, degree); + if (_max_degree > max_degree) + return PTM_NO_ERROR; - double normalized[PTM_MAX_POINTS][3]; - subtract_barycentre(num_nbrs + 1, points, normalized); + double normalized[PTM_MAX_POINTS][3]; + subtract_barycentre(num_nbrs + 1, points, normalized); - int8_t code[2 * PTM_MAX_EDGES]; - int8_t colours[PTM_MAX_POINTS] = {0}; - int8_t canonical_labelling[PTM_MAX_POINTS]; - uint64_t hash = 0; - ret = canonical_form_coloured(num_facets, facets, num_nbrs, degree, colours, canonical_labelling, &code[0], &hash); - if (ret != PTM_NO_ERROR) - return ret; + int8_t code[2 * PTM_MAX_EDGES]; + int8_t colours[PTM_MAX_POINTS] = {0}; + int8_t canonical_labelling[PTM_MAX_POINTS]; + uint64_t hash = 0; + ret = canonical_form_coloured(num_facets, facets, num_nbrs, degree, colours, canonical_labelling, &code[0], &hash); + if (ret != PTM_NO_ERROR) + return ret; - if (flags & PTM_CHECK_FCC) check_graphs(&structure_fcc, hash, canonical_labelling, normalized, res); - if (flags & PTM_CHECK_HCP) check_graphs(&structure_hcp, hash, canonical_labelling, normalized, res); - if (flags & PTM_CHECK_ICO) check_graphs(&structure_ico, hash, canonical_labelling, normalized, res); - return PTM_NO_ERROR; + if (flags & PTM_CHECK_FCC) check_graphs(&structure_fcc, hash, canonical_labelling, normalized, res); + if (flags & PTM_CHECK_HCP) check_graphs(&structure_hcp, hash, canonical_labelling, normalized, res); + if (flags & PTM_CHECK_ICO) check_graphs(&structure_ico, hash, canonical_labelling, normalized, res); + return PTM_NO_ERROR; } int match_dcub_dhex(double (*ch_points)[3], double (*points)[3], int32_t flags, convexhull_t* ch, result_t* res) { - int num_nbrs = structure_dcub.num_nbrs; - int num_facets = structure_fcc.num_facets; - int max_degree = structure_dcub.max_degree; + int num_nbrs = structure_dcub.num_nbrs; + int num_facets = structure_fcc.num_facets; + int max_degree = structure_dcub.max_degree; - int8_t facets[PTM_MAX_FACETS][3]; - int ret = get_convex_hull(num_nbrs + 1, (const double (*)[3])ch_points, ch, facets); - ch->ok = ret >= 0; - if (ret != 0) - return PTM_NO_ERROR; + int8_t facets[PTM_MAX_FACETS][3]; + int ret = get_convex_hull(num_nbrs + 1, (const double (*)[3])ch_points, ch, facets); + ch->ok = ret >= 0; + if (ret != 0) + return PTM_NO_ERROR; - //check for facets with multiple inner atoms - bool inverted[4] = {false, false, false, false}; - for (int i=0;inum_facets;i++) - { - int n = 0; - for (int j=0;j<3;j++) - { - if (facets[i][j] <= 3) - { - inverted[facets[i][j]] = true; - n++; - } - } - if (n > 1) - return PTM_NO_ERROR; - } + //check for facets with multiple inner atoms + bool inverted[4] = {false, false, false, false}; + for (int i=0;inum_facets;i++) + { + int n = 0; + for (int j=0;j<3;j++) + { + if (facets[i][j] <= 3) + { + inverted[facets[i][j]] = true; + n++; + } + } + if (n > 1) + return PTM_NO_ERROR; + } - int num_inverted = 0; - for (int i=0;i<4;i++) - num_inverted += inverted[i] ? 1 : 0; + int num_inverted = 0; + for (int i=0;i<4;i++) + num_inverted += inverted[i] ? 1 : 0; - if (ch->num_facets != num_facets + 2 * num_inverted) - return PTM_NO_ERROR; //incorrect number of facets in convex hull + if (ch->num_facets != num_facets + 2 * num_inverted) + return PTM_NO_ERROR; //incorrect number of facets in convex hull - int8_t degree[PTM_MAX_NBRS]; - int _max_degree = graph_degree(num_facets, facets, num_nbrs, degree); - if (_max_degree > max_degree) - return PTM_NO_ERROR; + int8_t degree[PTM_MAX_NBRS]; + int _max_degree = graph_degree(num_facets, facets, num_nbrs, degree); + if (_max_degree > max_degree) + return PTM_NO_ERROR; - int num_found = 0; - int8_t toadd[4][3]; - for (int i=0;inum_facets;i++) - { - int a = facets[i][0]; - int b = facets[i][1]; - int c = facets[i][2]; - if (a <= 3 || b <= 3 || c <= 3) - continue; + int num_found = 0; + int8_t toadd[4][3]; + for (int i=0;inum_facets;i++) + { + int a = facets[i][0]; + int b = facets[i][1]; + int c = facets[i][2]; + if (a <= 3 || b <= 3 || c <= 3) + continue; - int i0 = (a - 4) / 3; - int i1 = (b - 4) / 3; - int i2 = (c - 4) / 3; + int i0 = (a - 4) / 3; + int i1 = (b - 4) / 3; + int i2 = (c - 4) / 3; - if (i0 == i1 && i0 == i2) - { - if (num_found + num_inverted >= 4) - return PTM_NO_ERROR; + if (i0 == i1 && i0 == i2) + { + if (num_found + num_inverted >= 4) + return PTM_NO_ERROR; - toadd[num_found][0] = a; - toadd[num_found][1] = b; - toadd[num_found][2] = c; - num_found++; + toadd[num_found][0] = a; + toadd[num_found][1] = b; + toadd[num_found][2] = c; + num_found++; - memcpy(&facets[i], &facets[ch->num_facets - 1], 3 * sizeof(int8_t)); - ch->num_facets--; - i--; - } - } + memcpy(&facets[i], &facets[ch->num_facets - 1], 3 * sizeof(int8_t)); + ch->num_facets--; + i--; + } + } - if (num_found + num_inverted != 4) - return PTM_NO_ERROR; + if (num_found + num_inverted != 4) + return PTM_NO_ERROR; - for (int i=0;inum_facets][0] = i0; - facets[ch->num_facets][1] = b; - facets[ch->num_facets][2] = c; - ch->num_facets++; + facets[ch->num_facets][0] = i0; + facets[ch->num_facets][1] = b; + facets[ch->num_facets][2] = c; + ch->num_facets++; - facets[ch->num_facets][0] = a; - facets[ch->num_facets][1] = i0; - facets[ch->num_facets][2] = c; - ch->num_facets++; + facets[ch->num_facets][0] = a; + facets[ch->num_facets][1] = i0; + facets[ch->num_facets][2] = c; + ch->num_facets++; - facets[ch->num_facets][0] = a; - facets[ch->num_facets][1] = b; - facets[ch->num_facets][2] = i0; - ch->num_facets++; - } + facets[ch->num_facets][0] = a; + facets[ch->num_facets][1] = b; + facets[ch->num_facets][2] = i0; + ch->num_facets++; + } - _max_degree = graph_degree(ch->num_facets, facets, num_nbrs, degree); - if (_max_degree > max_degree) - return PTM_NO_ERROR; + _max_degree = graph_degree(ch->num_facets, facets, num_nbrs, degree); + if (_max_degree > max_degree) + return PTM_NO_ERROR; - double normalized[PTM_MAX_POINTS][3]; - subtract_barycentre(num_nbrs + 1, points, normalized); + double normalized[PTM_MAX_POINTS][3]; + subtract_barycentre(num_nbrs + 1, points, normalized); - int8_t code[2 * PTM_MAX_EDGES]; - int8_t colours[PTM_MAX_POINTS] = {1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}; - int8_t canonical_labelling[PTM_MAX_POINTS]; - uint64_t hash = 0; - ret = canonical_form_coloured(ch->num_facets, facets, num_nbrs, degree, colours, canonical_labelling, &code[0], &hash); - if (ret != PTM_NO_ERROR) - return ret; + int8_t code[2 * PTM_MAX_EDGES]; + int8_t colours[PTM_MAX_POINTS] = {1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}; + int8_t canonical_labelling[PTM_MAX_POINTS]; + uint64_t hash = 0; + ret = canonical_form_coloured(ch->num_facets, facets, num_nbrs, degree, colours, canonical_labelling, &code[0], &hash); + if (ret != PTM_NO_ERROR) + return ret; - if (flags & PTM_CHECK_DCUB) check_graphs(&structure_dcub, hash, canonical_labelling, normalized, res); - if (flags & PTM_CHECK_DHEX) check_graphs(&structure_dhex, hash, canonical_labelling, normalized, res); + if (flags & PTM_CHECK_DCUB) check_graphs(&structure_dcub, hash, canonical_labelling, normalized, res); + if (flags & PTM_CHECK_DHEX) check_graphs(&structure_dhex, hash, canonical_labelling, normalized, res); - return PTM_NO_ERROR; + return PTM_NO_ERROR; +} + + +static void check_graphs_graphene( const refdata_t* s, + int num_points, + const double (*ideal_points)[3], + double (*normalized)[3], + int8_t* mapping, + result_t* res) +{ + double G1 = 0, G2 = 0; + for (int i=0;irmsd) + { + res->rmsd = rmsd; + res->scale = scale; + res->ref_struct = s; + memcpy(res->q, q, 4 * sizeof(double)); + memcpy(res->mapping, mapping, sizeof(int8_t) * num_points); + } +} + +int match_graphene(double (*points)[3], result_t* res) +{ + int num_nbrs = structure_graphene.num_nbrs; + int num_points = num_nbrs + 1; + const double (*ideal_points)[3] = structure_graphene.points; + + double normalized[PTM_MAX_POINTS][3]; + subtract_barycentre(num_points, points, normalized); + + int8_t mapping[PTM_MAX_POINTS]; + for (int i=0;i=0;i--) if(mem[i]>0) delete [] mep[i]; - delete [] marg; - delete [] ds2;delete [] ds; - delete [] mep;delete [] mec; - delete [] mem;delete [] pts; - delete [] nu;delete [] ed; + for(int i=current_vertex_order-1;i>=0;i--) if(mem[i]>0) delete [] mep[i]; + delete [] marg; + delete [] ds2;delete [] ds; + delete [] mep;delete [] mec; + delete [] mem;delete [] pts; + delete [] nu;delete [] ed; } /** Ensures that enough memory is allocated prior to carrying out a copy. @@ -61,9 +103,9 @@ voronoicell_base::~voronoicell_base() { * \param[in] vb a pointered to the class to be copied. */ template void voronoicell_base::check_memory_for_copy(vc_class &vc,voronoicell_base* vb) { - while(current_vertex_ordercurrent_vertex_order) add_memory_vorder(vc); - for(int i=0;imec[i]) add_memory(vc,i,ds2); - while(current_verticesp) add_memory_vertices(vc); + while(current_vertex_ordercurrent_vertex_order) add_memory_vorder(vc); + for(int i=0;imec[i]) add_memory(vc,i,ds2); + while(current_verticesp) add_memory_vertices(vc); } /** Increases the memory storage for a particular vertex order, by increasing @@ -79,50 +121,50 @@ void voronoicell_base::check_memory_for_copy(vc_class &vc,voronoicell_base* vb) * \param[in] i the order of the vertex memory to be increased. */ template void voronoicell_base::add_memory(vc_class &vc,int i,int *stackp2) { - int s=(i<<1)+1; - if(mem[i]==0) { - vc.n_allocate(i,init_n_vertices); - mep[i]=new int[init_n_vertices*s]; - mem[i]=init_n_vertices; + int s=(i<<1)+1; + if(mem[i]==0) { + vc.n_allocate(i,init_n_vertices); + mep[i]=new int[init_n_vertices*s]; + mem[i]=init_n_vertices; #if VOROPP_VERBOSE >=2 - fprintf(stderr,"Order %d vertex memory created\n",i); + fprintf(stderr,"Order %d vertex memory created\n",i); #endif - } else { - int j=0,k,*l; - mem[i]<<=1; - if(mem[i]>max_n_vertices) voro_fatal_error("Point memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); + } else { + int j=0,k,*l; + mem[i]<<=1; + if(mem[i]>max_n_vertices) voro_fatal_error("Point memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); #if VOROPP_VERBOSE >=2 - fprintf(stderr,"Order %d vertex memory scaled up to %d\n",i,mem[i]); + fprintf(stderr,"Order %d vertex memory scaled up to %d\n",i,mem[i]); #endif - l=new int[s*mem[i]]; - int m=0; - vc.n_allocate_aux1(i); - while(j=0) { - ed[k]=l+j; - vc.n_set_to_aux1_offset(k,m); - } else { - int *dsp; - for(dsp=ds2;dsp=0) { + ed[k]=l+j; + vc.n_set_to_aux1_offset(k,m); + } else { + int *dsp; + for(dsp=ds2;dsp=3 - fputs("Relocated dangling pointer",stderr); + fputs("Relocated dangling pointer",stderr); #endif - } - for(k=0;kmax_vertices) voro_fatal_error("Vertex memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); + int i=(current_vertices<<1),j,**pp,*pnu; + if(i>max_vertices) voro_fatal_error("Vertex memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); #if VOROPP_VERBOSE >=2 - fprintf(stderr,"Vertex memory scaled up to %d\n",i); + fprintf(stderr,"Vertex memory scaled up to %d\n",i); #endif - double *ppts; - pp=new int*[i]; - for(j=0;j void voronoicell_base::add_memory_vorder(vc_class &vc) { - int i=(current_vertex_order<<1),j,*p1,**p2; - if(i>max_vertex_order) voro_fatal_error("Vertex order memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); + int i=(current_vertex_order<<1),j,*p1,**p2; + if(i>max_vertex_order) voro_fatal_error("Vertex order memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); #if VOROPP_VERBOSE >=2 - fprintf(stderr,"Vertex order memory scaled up to %d\n",i); + fprintf(stderr,"Vertex order memory scaled up to %d\n",i); #endif - p1=new int[i]; - for(j=0;jmax_delete_size) voro_fatal_error("Delete stack 1 memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); + current_delete_size<<=1; + if(current_delete_size>max_delete_size) voro_fatal_error("Delete stack 1 memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); #if VOROPP_VERBOSE >=2 - fprintf(stderr,"Delete stack 1 memory scaled up to %d\n",current_delete_size); + fprintf(stderr,"Delete stack 1 memory scaled up to %d\n",current_delete_size); #endif - int *dsn=new int[current_delete_size],*dsnp=dsn,*dsp=ds; - while(dspmax_delete2_size) voro_fatal_error("Delete stack 2 memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); + current_delete2_size<<=1; + if(current_delete2_size>max_delete2_size) voro_fatal_error("Delete stack 2 memory allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); #if VOROPP_VERBOSE >=2 - fprintf(stderr,"Delete stack 2 memory scaled up to %d\n",current_delete2_size); + fprintf(stderr,"Delete stack 2 memory scaled up to %d\n",current_delete2_size); #endif - int *dsn=new int[current_delete2_size],*dsnp=dsn,*dsp=ds2; - while(dsp inline bool voronoicell_base::search_for_outside_edge(vc_class &vc,int &up) { - int i,lp,lw,*j(ds2),*stackp2(ds2); - double l; - *(stackp2++)=up; - while(j inline void voronoicell_base::add_to_stack(vc_class &vc,int lp,int *&stackp2) { - for(int *k(ds2);k bool voronoicell_base::nplane(vc_class &vc,double x,double y,double z,double rsq,int p_id) { - int count=0,i,j,k,lp=up,cp,qp,rp,*stackp(ds),*stackp2(ds2),*dsp; - int us=0,ls=0,qs,iqs,cs,uw,qw,lw; - int *edp,*edd; - double u,l,r,q;bool complicated_setup=false,new_double_edge=false,double_edge=false; + int count=0,i,j,k,lp=up,cp,qp,rp,*stackp(ds),*stackp2(ds2),*dsp; + int us=0,ls=0,qs,iqs,cs,uw,qw,lw; + int *edp,*edd; + double u,l,r,q;bool complicated_setup=false,new_double_edge=false,double_edge=false; - // Initialize the safe testing routine - n_marg=0;px=x;py=y;pz=z;prsq=rsq; + // Initialize the safe testing routine + n_marg=0;px=x;py=y;pz=z;prsq=rsq; - // Test approximately sqrt(n)/4 points for their proximity to the plane - // and keep the one which is closest - uw=m_test(up,u); + // Test approximately sqrt(n)/4 points for their proximity to the plane + // and keep the one which is closest + uw=m_test(up,u); - // Starting from an initial guess, we now move from vertex to vertex, - // to try and find an edge which intersects the cutting plane, - // or a vertex which is on the plane - try { - if(uw==1) { + // Starting from an initial guess, we now move from vertex to vertex, + // to try and find an edge which intersects the cutting plane, + // or a vertex which is on the plane + try { + if(uw==1) { - // The test point is inside the cutting plane. - us=0; - do { - lp=ed[up][us]; - lw=m_test(lp,l); - if(l=p) throw true; - u=l;up=lp; - for(us=0;us=p) throw true; + u=l;up=lp; + for(us=0;us=p) throw true; - u=q;up=qp; - for(us=0;us=p) throw true; + u=q;up=qp; + for(us=0;us=1 - fputs("Bailed out of convex calculation\n",stderr); + fputs("Bailed out of convex calculation\n",stderr); #endif - qw=1;lw=0; - for(qp=0;qp=current_vertex_order) add_memory_vorder(vc); - if(mec[nu[p]]==mem[nu[p]]) add_memory(vc,nu[p],stackp2); - vc.n_set_pointer(p,nu[p]); - ed[p]=mep[nu[p]]+((nu[p]<<1)+1)*mec[nu[p]]++; - ed[p][nu[p]<<1]=p; + // Add memory for the new vertex if needed, and + // initialize + while (nu[p]>=current_vertex_order) add_memory_vorder(vc); + if(mec[nu[p]]==mem[nu[p]]) add_memory(vc,nu[p],stackp2); + vc.n_set_pointer(p,nu[p]); + ed[p]=mep[nu[p]]+((nu[p]<<1)+1)*mec[nu[p]]++; + ed[p][nu[p]<<1]=p; - // Copy the edges of the original vertex into the new - // one. Delete the edges of the original vertex, and - // update the relational table. - us=cycle_down(i,up); - while(i=current_vertex_order) add_memory_vorder(vc); - if(mec[nu[p]]==mem[nu[p]]) add_memory(vc,nu[p],stackp2); + // Add memory to store the vertex if it doesn't exist + // already + k=1; + while(nu[p]>=current_vertex_order) add_memory_vorder(vc); + if(mec[nu[p]]==mem[nu[p]]) add_memory(vc,nu[p],stackp2); - // Copy the edges of the original vertex into the new - // one. Delete the edges of the original vertex, and - // update the relational table. - vc.n_set_pointer(p,nu[p]); - ed[p]=mep[nu[p]]+((nu[p]<<1)+1)*mec[nu[p]]++; - ed[p][nu[p]<<1]=p; - us=i++; - while(i0) k+=nu[j]; - } else { - if(j>0) { + // If we're heading into the final part of the + // new facet, then we never worry about the + // duplicate edge calculation. + new_double_edge=false; + if(j>0) k+=nu[j]; + } else { + if(j>0) { - // This vertex was visited before, so - // count those vertices to the ones we - // already have. - k+=nu[j]; + // This vertex was visited before, so + // count those vertices to the ones we + // already have. + k+=nu[j]; - // The only time when we might make a - // duplicate edge is if the point we're - // going to move to next is also a - // marginal point, so test for that - // first. - if(lw==0) { + // The only time when we might make a + // duplicate edge is if the point we're + // going to move to next is also a + // marginal point, so test for that + // first. + if(lw==0) { - // Now see whether this marginal point - // has been visited before. - i=-ed[lp][nu[lp]<<1]; - if(i>0) { + // Now see whether this marginal point + // has been visited before. + i=-ed[lp][nu[lp]<<1]; + if(i>0) { - // Now see if the last edge of that other - // marginal point actually ends up here. - if(ed[i][nu[i]-1]==j) { - new_double_edge=true; - k-=1; - } else new_double_edge=false; - } else { + // Now see if the last edge of that other + // marginal point actually ends up here. + if(ed[i][nu[i]-1]==j) { + new_double_edge=true; + k-=1; + } else new_double_edge=false; + } else { - // That marginal point hasn't been visited - // before, so we probably don't have to worry - // about duplicate edges, except in the - // case when that's the way into the end - // of the facet, because that way always creates - // an edge. - if(j==rp&&lp==up&&ed[qp][nu[qp]+qs]==us) { - new_double_edge=true; - k-=1; - } else new_double_edge=false; - } - } else new_double_edge=false; - } else { + // That marginal point hasn't been visited + // before, so we probably don't have to worry + // about duplicate edges, except in the + // case when that's the way into the end + // of the facet, because that way always creates + // an edge. + if(j==rp&&lp==up&&ed[qp][nu[qp]+qs]==us) { + new_double_edge=true; + k-=1; + } else new_double_edge=false; + } + } else new_double_edge=false; + } else { - // The vertex hasn't been visited - // before, but let's see if it's - // marginal - if(lw==0) { + // The vertex hasn't been visited + // before, but let's see if it's + // marginal + if(lw==0) { - // If it is, we need to check - // for the case that it's a - // small branch, and that we're - // heading right back to where - // we came from - i=-ed[lp][nu[lp]<<1]; - if(i==cp) { - new_double_edge=true; - k-=1; - } else new_double_edge=false; - } else new_double_edge=false; - } - } + // If it is, we need to check + // for the case that it's a + // small branch, and that we're + // heading right back to where + // we came from + i=-ed[lp][nu[lp]<<1]; + if(i==cp) { + new_double_edge=true; + k-=1; + } else new_double_edge=false; + } else new_double_edge=false; + } + } - // k now holds the number of edges of the new vertex - // we are forming. Add memory for it if it doesn't exist - // already. - while(k>=current_vertex_order) add_memory_vorder(vc); - if(mec[k]==mem[k]) add_memory(vc,k,stackp2); + // k now holds the number of edges of the new vertex + // we are forming. Add memory for it if it doesn't exist + // already. + while(k>=current_vertex_order) add_memory_vorder(vc); + if(mec[k]==mem[k]) add_memory(vc,k,stackp2); - // Now create a new vertex with order k, or augment - // the existing one - if(j>0) { + // Now create a new vertex with order k, or augment + // the existing one + if(j>0) { - // If we're augmenting a vertex but we don't - // actually need any more edges, just skip this - // routine to avoid memory confusion - if(nu[j]!=k) { - // Allocate memory and copy the edges - // of the previous instance into it - vc.n_set_aux1(k); - edp=mep[k]+((k<<1)+1)*mec[k]++; - i=0; - while(ids) { - --p; - while(ed[p][nu[p]]==-1) { - j=nu[p]; - edp=ed[p];edd=(mep[j]+((j<<1)+1)*--mec[j]); - while(edpds) { + --p; + while(ed[p][nu[p]]==-1) { + j=nu[p]; + edp=ed[p];edd=(mep[j]+((j<<1)+1)*--mec[j]); + while(edp0) voro_fatal_error("Zero order vertex formed",VOROPP_INTERNAL_ERROR); + // Check for any vertices of zero order + if(*mec>0) voro_fatal_error("Zero order vertex formed",VOROPP_INTERNAL_ERROR); - // Collapse any order 2 vertices and exit - return collapse_order2(vc); + // Collapse any order 2 vertices and exit + return collapse_order2(vc); } /** During the creation of a new facet in the plane routine, it is possible @@ -1035,58 +1078,58 @@ bool voronoicell_base::nplane(vc_class &vc,double x,double y,double z,double rsq * was successful. */ template inline bool voronoicell_base::collapse_order2(vc_class &vc) { - if(!collapse_order1(vc)) return false; - int a,b,i,j,k,l; - while(mec[2]>0) { + if(!collapse_order1(vc)) return false; + int a,b,i,j,k,l; + while(mec[2]>0) { - // Pick a order 2 vertex and read in its edges - i=--mec[2]; - j=mep[2][5*i];k=mep[2][5*i+1]; - if(j==k) { + // Pick a order 2 vertex and read in its edges + i=--mec[2]; + j=mep[2][5*i];k=mep[2][5*i+1]; + if(j==k) { #if VOROPP_VERBOSE >=1 - fputs("Order two vertex joins itself",stderr); + fputs("Order two vertex joins itself",stderr); #endif - return false; - } + return false; + } - // Scan the edges of j to see if joins k - for(l=0;l inline bool voronoicell_base::collapse_order1(vc_class &vc) { - int i,j,k; - while(mec[1]>0) { - up=0; + int i,j,k; + while(mec[1]>0) { + up=0; #if VOROPP_VERBOSE >=1 - fputs("Order one collapse\n",stderr); + fputs("Order one collapse\n",stderr); #endif - i=--mec[1]; - j=mep[1][3*i];k=mep[1][3*i+1]; - i=mep[1][3*i+2]; - if(!delete_connection(vc,j,k,false)) return false; - --p; - if(up==i) up=0; - if(p!=i) { - if(up==p) up=i; - pts[3*i]=pts[3*p]; - pts[3*i+1]=pts[3*p+1]; - pts[3*i+2]=pts[3*p+2]; - for(k=0;k inline bool voronoicell_base::delete_connection(vc_class &vc,int j,int k,bool hand) { - int q=hand?k:cycle_up(k,j); - int i=nu[j]-1,l,*edp,*edd,m; + int q=hand?k:cycle_up(k,j); + int i=nu[j]-1,l,*edp,*edd,m; #if VOROPP_VERBOSE >=1 - if(i<1) { - fputs("Zero order vertex formed\n",stderr); - return false; - } + if(i<1) { + fputs("Zero order vertex formed\n",stderr); + return false; + } #endif - if(mec[i]==mem[i]) add_memory(vc,i,ds2); - vc.n_set_aux1(i); - for(l=0;l &v) { - double area; - v.clear(); - int i,j,k,l,m,n; - double ux,uy,uz,vx,vy,vz,wx,wy,wz; - for(i=1;i=0) { - area=0; - ed[i][j]=-1-k; - l=cycle_up(ed[i][nu[i]+j],k); - m=ed[k][l];ed[k][l]=-1-m; - while(m!=i) { - n=cycle_up(ed[k][nu[k]+l],m); - ux=pts[3*k]-pts[3*i]; - uy=pts[3*k+1]-pts[3*i+1]; - uz=pts[3*k+2]-pts[3*i+2]; - vx=pts[3*m]-pts[3*i]; - vy=pts[3*m+1]-pts[3*i+1]; - vz=pts[3*m+2]-pts[3*i+2]; - wx=uy*vz-uz*vy; - wy=uz*vx-ux*vz; - wz=ux*vy-uy*vx; - area+=sqrt(wx*wx+wy*wy+wz*wz); - k=m;l=n; - m=ed[k][l];ed[k][l]=-1-m; - } - v.push_back(0.125*area); - } - } - reset_edges(); + double area; + v.clear(); + int i,j,k,l,m,n; + double ux,uy,uz,vx,vy,vz,wx,wy,wz; + for(i=1;i=0) { + area=0; + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + m=ed[k][l];ed[k][l]=-1-m; + while(m!=i) { + n=cycle_up(ed[k][nu[k]+l],m); + ux=pts[3*k]-pts[3*i]; + uy=pts[3*k+1]-pts[3*i+1]; + uz=pts[3*k+2]-pts[3*i+2]; + vx=pts[3*m]-pts[3*i]; + vy=pts[3*m+1]-pts[3*i+1]; + vz=pts[3*m+2]-pts[3*i+2]; + wx=uy*vz-uz*vy; + wy=uz*vx-ux*vz; + wz=ux*vy-uy*vx; + area+=sqrt(wx*wx+wy*wy+wz*wz); + k=m;l=n; + m=ed[k][l];ed[k][l]=-1-m; + } + v.push_back(0.125*area); + } + } + reset_edges(); } /** Several routines in the class that gather cell-based statistics internally @@ -1215,11 +1258,11 @@ void voronoicell_base::face_areas(std::vector &v) { * should have already been flipped to negative, and it bails out with an * internal error if it encounters a positive edge. */ inline void voronoicell_base::reset_edges() { - int i,j; - for(i=0;i=0) voro_fatal_error("Edge reset routine found a previously untested edge",VOROPP_INTERNAL_ERROR); - ed[i][j]=-1-ed[i][j]; - } + int i,j; + for(i=0;i=0) voro_fatal_error("Edge reset routine found a previously untested edge",VOROPP_INTERNAL_ERROR); + ed[i][j]=-1-ed[i][j]; + } } /** Checks to see if a given vertex is inside, outside or within the test @@ -1233,16 +1276,16 @@ inline void voronoicell_base::reset_edges() { * \return -1 if the point is inside the plane, 1 if the point is outside the * plane, or 0 if the point is within the plane. */ inline int voronoicell_base::m_test(int n,double &ans) { - double *pp=pts+n+(n<<1); - ans=*(pp++)*px; - ans+=*(pp++)*py; - ans+=*pp*pz-prsq; - if(ans<-tolerance2) { - return -1; - } else if(ans>tolerance2) { - return 1; - } - return check_marginal(n,ans); + double *pp=pts+n+(n<<1); + ans=*(pp++)*px; + ans+=*(pp++)*py; + ans+=*pp*pz-prsq; + if(ans<-tolerance2) { + return -1; + } else if(ans>tolerance2) { + return 1; + } + return check_marginal(n,ans); } /** Checks to see if a given vertex is inside, outside or within the test @@ -1258,23 +1301,23 @@ inline int voronoicell_base::m_test(int n,double &ans) { * \return -1 if the point is inside the plane, 1 if the point is outside the * plane, or 0 if the point is within the plane. */ int voronoicell_base::check_marginal(int n,double &ans) { - int i; - for(i=0;imax_marginal) - voro_fatal_error("Marginal case buffer allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); + int i; + for(i=0;imax_marginal) + voro_fatal_error("Marginal case buffer allocation exceeded absolute maximum",VOROPP_MEMORY_ERROR); #if VOROPP_VERBOSE >=2 - fprintf(stderr,"Marginal cases buffer scaled up to %d\n",i); + fprintf(stderr,"Marginal cases buffer scaled up to %d\n",i); #endif - int *pmarg=new int[current_marginal]; - for(int j=0;jtolerance?1:(ans<-tolerance?-1:0); - return marg[n_marg-1]; + int *pmarg=new int[current_marginal]; + for(int j=0;jtolerance?1:(ans<-tolerance?-1:0); + return marg[n_marg-1]; } /** This initializes the class to be a rectangular box. It calls the base class @@ -1285,79 +1328,144 @@ int voronoicell_base::check_marginal(int n,double &ans) { * \param[in] (ymin,ymax) the minimum and maximum y coordinates. * \param[in] (zmin,zmax) the minimum and maximum z coordinates. */ void voronoicell_neighbor::init(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax) { - init_base(xmin,xmax,ymin,ymax,zmin,zmax); - int *q=mne[3]; - *q=-5;q[1]=-3;q[2]=-1; - q[3]=-5;q[4]=-2;q[5]=-3; - q[6]=-5;q[7]=-1;q[8]=-4; - q[9]=-5;q[10]=-4;q[11]=-2; - q[12]=-6;q[13]=-1;q[14]=-3; - q[15]=-6;q[16]=-3;q[17]=-2; - q[18]=-6;q[19]=-4;q[20]=-1; - q[21]=-6;q[22]=-2;q[23]=-4; - *ne=q;ne[1]=q+3;ne[2]=q+6;ne[3]=q+9; - ne[4]=q+12;ne[5]=q+15;ne[6]=q+18;ne[7]=q+21; + init_base(xmin,xmax,ymin,ymax,zmin,zmax); + int *q=mne[3]; + *q=-5;q[1]=-3;q[2]=-1; + q[3]=-5;q[4]=-2;q[5]=-3; + q[6]=-5;q[7]=-1;q[8]=-4; + q[9]=-5;q[10]=-4;q[11]=-2; + q[12]=-6;q[13]=-1;q[14]=-3; + q[15]=-6;q[16]=-3;q[17]=-2; + q[18]=-6;q[19]=-4;q[20]=-1; + q[21]=-6;q[22]=-2;q[23]=-4; + *ne=q;ne[1]=q+3;ne[2]=q+6;ne[3]=q+9; + ne[4]=q+12;ne[5]=q+15;ne[6]=q+18;ne[7]=q+21; } /** This routine checks to make sure the neighbor information of each face is * consistent. */ void voronoicell_neighbor::check_facets() { - int i,j,k,l,m,q; - for(i=1;i=0) { - ed[i][j]=-1-k; - q=ne[i][j]; - l=cycle_up(ed[i][nu[i]+j],k); - do { - m=ed[k][l]; - ed[k][l]=-1-m; - if(ne[k][l]!=q) fprintf(stderr,"Facet error at (%d,%d)=%d, started from (%d,%d)=%d\n",k,l,ne[k][l],i,j,q); - l=cycle_up(ed[k][nu[k]+l],m); - k=m; - } while (k!=i); - } - } - reset_edges(); + int i,j,k,l,m,q; + for(i=1;i=0) { + ed[i][j]=-1-k; + q=ne[i][j]; + l=cycle_up(ed[i][nu[i]+j],k); + do { + m=ed[k][l]; + ed[k][l]=-1-m; + if(ne[k][l]!=q) fprintf(stderr,"Facet error at (%d,%d)=%d, started from (%d,%d)=%d\n",k,l,ne[k][l],i,j,q); + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + } + } + reset_edges(); } /** The class constructor allocates memory for storing neighbor information. */ voronoicell_neighbor::voronoicell_neighbor() { - int i; - mne=new int*[current_vertex_order]; - ne=new int*[current_vertices]; - for(i=0;i<3;i++) mne[i]=new int[init_n_vertices*i]; - mne[3]=new int[init_3_vertices*3]; - for(i=4;i=0;i--) if(mem[i]>0) delete [] mne[i]; - delete [] mne; - delete [] ne; + for(int i=current_vertex_order-1;i>=0;i--) if(mem[i]>0) delete [] mne[i]; + delete [] mne; + delete [] ne; } /** Computes a vector list of neighbors. */ void voronoicell_neighbor::neighbors(std::vector &v) { - v.clear(); - int i,j,k,l,m; - for(i=1;i=0) { - v.push_back(ne[i][j]); - ed[i][j]=-1-k; - l=cycle_up(ed[i][nu[i]+j],k); - do { - m=ed[k][l]; - ed[k][l]=-1-m; - l=cycle_up(ed[k][nu[k]+l],m); - k=m; - } while (k!=i); - } - } - reset_edges(); + v.clear(); + int i,j,k,l,m; + for(i=1;i=0) { + v.push_back(ne[i][j]); + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + do { + m=ed[k][l]; + ed[k][l]=-1-m; + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + } + } + reset_edges(); +} + +/** Returns the number of faces of a computed Voronoi cell. + * \return The number of faces. */ +int voronoicell_base::number_of_faces() { + int i,j,k,l,m,s=0; + for(i=1;i=0) { + s++; + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + do { + m=ed[k][l]; + ed[k][l]=-1-m; + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + + } + } + reset_edges(); + return s; +} + +/** Returns a vector of the vertex vectors in the global coordinate system. + * \param[out] v the vector to store the results in. + * \param[in] (x,y,z) the position vector of the particle in the global + * coordinate system. */ +void voronoicell_base::vertices(double x,double y,double z,std::vector &v) { + v.resize(3*p); + double *ptsp=pts; + for(int i=0;i<3*p;i+=3) { + v[i]=x+*(ptsp++)*0.5; + v[i+1]=y+*(ptsp++)*0.5; + v[i+2]=z+*(ptsp++)*0.5; + } +} + +/** For each face, this routine outputs a bracketed sequence of numbers + * containing a list of all the vertices that make up that face. + * \param[out] v the vector to store the results in. */ +void voronoicell_base::face_vertices(std::vector &v) { + int i,j,k,l,m,vp(0),vn; + v.clear(); + for(i=1;i=0) { + v.push_back(0); + v.push_back(i); + ed[i][j]=-1-k; + l=cycle_up(ed[i][nu[i]+j],k); + do { + v.push_back(k); + m=ed[k][l]; + ed[k][l]=-1-m; + l=cycle_up(ed[k][nu[k]+l],m); + k=m; + } while (k!=i); + vn=v.size(); + v[vp]=vn-vp-1; + vp=vn; + } + } + reset_edges(); } // Explicit instantiation diff --git a/src/USER-PTM/ptm_voronoi_cell.h b/src/USER-PTM/ptm_voronoi_cell.h index e0284bc56f..eb091dd36b 100644 --- a/src/USER-PTM/ptm_voronoi_cell.h +++ b/src/USER-PTM/ptm_voronoi_cell.h @@ -1,3 +1,46 @@ +/* +Voro++ Copyright (c) 2008, The Regents of the University of California, through +Lawrence Berkeley National Laboratory (subject to receipt of any required +approvals from the U.S. Dept. of Energy). All rights reserved. + +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are met: + +(1) Redistributions of source code must retain the above copyright notice, this +list of conditions and the following disclaimer. + +(2) Redistributions in binary form must reproduce the above copyright notice, +this list of conditions and the following disclaimer in the documentation +and/or other materials provided with the distribution. + +(3) Neither the name of the University of California, Lawrence Berkeley +National Laboratory, U.S. Dept. of Energy nor the names of its contributors may +be used to endorse or promote products derived from this software without +specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND +ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED +WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE +DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR +ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES +(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; +LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON +ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT +(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + +You are under no obligation whatsoever to provide any bug fixes, patches, or +upgrades to the features, functionality or performance of the source code +("Enhancements") to anyone; however, if you choose to make your Enhancements +available either publicly, or directly to Lawrence Berkeley National +Laboratory, without imposing a separate written license agreement for such +Enhancements, then you hereby grant the following license: a non-exclusive, +royalty-free perpetual license to install, use, modify, prepare derivative +works, incorporate into other computer software, distribute, and sublicense +such enhancements or derivative works thereof, in binary and source code form. +*/ + + // Voro++, a 3D cell-based Voronoi library // // Author : Chris H. Rycroft (LBL / UC Berkeley) @@ -33,180 +76,180 @@ namespace ptm_voro { * voronoicell and voronoicell_neighbor classes, which extend it based on * whether neighboring particle ID information needs to be tracked. */ class voronoicell_base { - public: - /** This holds the current size of the arrays ed and nu, which - * hold the vertex information. If more vertices are created - * than can fit in this array, then it is dynamically extended - * using the add_memory_vertices routine. */ - int current_vertices; - /** This holds the current maximum allowed order of a vertex, - * which sets the size of the mem, mep, and mec arrays. If a - * vertex is created with more vertices than this, the arrays - * are dynamically extended using the add_memory_vorder routine. - */ - int current_vertex_order; - /** This sets the size of the main delete stack. */ - int current_delete_size; - /** This sets the size of the auxiliary delete stack. */ - int current_delete2_size; - /** This sets the total number of vertices in the current cell. - */ - int p; - /** This is the index of particular point in the cell, which is - * used to start the tracing routines for plane intersection - * and cutting. These routines will work starting from any - * point, but it's often most efficient to start from the last - * point considered, since in many cases, the cell construction - * algorithm may consider many planes with similar vectors - * concurrently. */ - int up; - /** This is a two dimensional array that holds information - * about the edge connections of the vertices that make up the - * cell. The two dimensional array is not allocated in the - * usual method. To account for the fact the different vertices - * have different orders, and thus require different amounts of - * storage, the elements of ed[i] point to one-dimensional - * arrays in the mep[] array of different sizes. - * - * More specifically, if vertex i has order m, then ed[i] - * points to a one-dimensional array in mep[m] that has 2*m+1 - * entries. The first m elements hold the neighboring edges, so - * that the jth edge of vertex i is held in ed[i][j]. The next - * m elements hold a table of relations which is redundant but - * helps speed up the computation. It satisfies the relation - * ed[ed[i][j]][ed[i][m+j]]=i. The final entry holds a back - * pointer, so that ed[i+2*m]=i. The back pointers are used - * when rearranging the memory. */ - int **ed; - /** This array holds the order of the vertices in the Voronoi - * cell. This array is dynamically allocated, with its current - * size held by current_vertices. */ - int *nu; - /** This in an array with size 3*current_vertices for holding - * the positions of the vertices. */ - double *pts; - voronoicell_base(); - virtual ~voronoicell_base(); - void init_base(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax); - void init_octahedron_base(double l); - void init_tetrahedron_base(double x0,double y0,double z0,double x1,double y1,double z1,double x2,double y2,double z2,double x3,double y3,double z3); - void translate(double x,double y,double z); - double volume(); - double max_radius_squared(); - double total_edge_distance(); - double surface_area(); - void centroid(double &cx,double &cy,double &cz); - int number_of_faces(); - int number_of_edges(); - void vertex_orders(std::vector &v); - void vertices(std::vector &v); - void vertices(double x,double y,double z,std::vector &v); - void face_areas(std::vector &v); - void face_orders(std::vector &v); - void face_freq_table(std::vector &v); - void face_vertices(std::vector &v); - void face_perimeters(std::vector &v); - void normals(std::vector &v); - template - bool nplane(vc_class &vc,double x,double y,double z,double rsq,int p_id); - bool plane_intersects(double x,double y,double z,double rsq); - bool plane_intersects_guess(double x,double y,double z,double rsq); - void construct_relations(); - void check_relations(); - void check_duplicates(); - /** Returns a list of IDs of neighboring particles - * corresponding to each face. - * \param[out] v a reference to a vector in which to return the - * results. If no neighbor information is - * available, a blank vector is returned. */ - virtual void neighbors(std::vector &v) {v.clear();} - /** This a virtual function that is overridden by a routine to - * print the neighboring particle IDs for a given vertex. By - * default, when no neighbor information is available, the - * routine does nothing. - * \param[in] i the vertex to consider. */ - /** This is a simple inline function for picking out the index - * of the next edge counterclockwise at the current vertex. - * \param[in] a the index of an edge of the current vertex. - * \param[in] p the number of the vertex. - * \return 0 if a=nu[p]-1, or a+1 otherwise. */ - inline int cycle_up(int a,int p) {return a==nu[p]-1?0:a+1;} - /** This is a simple inline function for picking out the index - * of the next edge clockwise from the current vertex. - * \param[in] a the index of an edge of the current vertex. - * \param[in] p the number of the vertex. - * \return nu[p]-1 if a=0, or a-1 otherwise. */ - inline int cycle_down(int a,int p) {return a==0?nu[p]-1:a-1;} - protected: - /** This a one dimensional array that holds the current sizes - * of the memory allocations for them mep array.*/ - int *mem; - /** This is a one dimensional array that holds the current - * number of vertices of order p that are stored in the mep[p] - * array. */ - int *mec; - /** This is a two dimensional array for holding the information - * about the edges of the Voronoi cell. mep[p] is a - * one-dimensional array for holding the edge information about - * all vertices of order p, with each vertex holding 2*p+1 - * integers of information. The total number of vertices held - * on mep[p] is stored in mem[p]. If the space runs out, the - * code allocates more using the add_memory() routine. */ - int **mep; - inline void reset_edges(); - template - void check_memory_for_copy(vc_class &vc,voronoicell_base* vb); - void copy(voronoicell_base* vb); - private: - /** This is the delete stack, used to store the vertices which - * are going to be deleted during the plane cutting procedure. - */ - int *ds,*stacke; - /** This is the auxiliary delete stack, which has size set by - * current_delete2_size. */ - int *ds2,*stacke2; - /** This stores the current memory allocation for the marginal - * cases. */ - int current_marginal; - /** This stores the total number of marginal points which are - * currently in the buffer. */ - int n_marg; - /** This array contains a list of the marginal points, and also - * the outcomes of the marginal tests. */ - int *marg; - /** The x coordinate of the normal vector to the test plane. */ - double px; - /** The y coordinate of the normal vector to the test plane. */ - double py; - /** The z coordinate of the normal vector to the test plane. */ - double pz; - /** The magnitude of the normal vector to the test plane. */ - double prsq; - template - void add_memory(vc_class &vc,int i,int *stackp2); - template - void add_memory_vertices(vc_class &vc); - template - void add_memory_vorder(vc_class &vc); - void add_memory_ds(int *&stackp); - void add_memory_ds2(int *&stackp2); - template - inline bool collapse_order1(vc_class &vc); - template - inline bool collapse_order2(vc_class &vc); - template - inline bool delete_connection(vc_class &vc,int j,int k,bool hand); - template - inline bool search_for_outside_edge(vc_class &vc,int &up); - template - inline void add_to_stack(vc_class &vc,int lp,int *&stackp2); - inline bool plane_intersects_track(double x,double y,double z,double rs,double g); - inline void normals_search(std::vector &v,int i,int j,int k); - inline bool search_edge(int l,int &m,int &k); - inline int m_test(int n,double &ans); - int check_marginal(int n,double &ans); - friend class voronoicell; - friend class voronoicell_neighbor; + public: + /** This holds the current size of the arrays ed and nu, which + * hold the vertex information. If more vertices are created + * than can fit in this array, then it is dynamically extended + * using the add_memory_vertices routine. */ + int current_vertices; + /** This holds the current maximum allowed order of a vertex, + * which sets the size of the mem, mep, and mec arrays. If a + * vertex is created with more vertices than this, the arrays + * are dynamically extended using the add_memory_vorder routine. + */ + int current_vertex_order; + /** This sets the size of the main delete stack. */ + int current_delete_size; + /** This sets the size of the auxiliary delete stack. */ + int current_delete2_size; + /** This sets the total number of vertices in the current cell. + */ + int p; + /** This is the index of particular point in the cell, which is + * used to start the tracing routines for plane intersection + * and cutting. These routines will work starting from any + * point, but it's often most efficient to start from the last + * point considered, since in many cases, the cell construction + * algorithm may consider many planes with similar vectors + * concurrently. */ + int up; + /** This is a two dimensional array that holds information + * about the edge connections of the vertices that make up the + * cell. The two dimensional array is not allocated in the + * usual method. To account for the fact the different vertices + * have different orders, and thus require different amounts of + * storage, the elements of ed[i] point to one-dimensional + * arrays in the mep[] array of different sizes. + * + * More specifically, if vertex i has order m, then ed[i] + * points to a one-dimensional array in mep[m] that has 2*m+1 + * entries. The first m elements hold the neighboring edges, so + * that the jth edge of vertex i is held in ed[i][j]. The next + * m elements hold a table of relations which is redundant but + * helps speed up the computation. It satisfies the relation + * ed[ed[i][j]][ed[i][m+j]]=i. The final entry holds a back + * pointer, so that ed[i+2*m]=i. The back pointers are used + * when rearranging the memory. */ + int **ed; + /** This array holds the order of the vertices in the Voronoi + * cell. This array is dynamically allocated, with its current + * size held by current_vertices. */ + int *nu; + /** This in an array with size 3*current_vertices for holding + * the positions of the vertices. */ + double *pts; + voronoicell_base(); + virtual ~voronoicell_base(); + void init_base(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax); + void init_octahedron_base(double l); + void init_tetrahedron_base(double x0,double y0,double z0,double x1,double y1,double z1,double x2,double y2,double z2,double x3,double y3,double z3); + void translate(double x,double y,double z); + double volume(); + double max_radius_squared(); + double total_edge_distance(); + double surface_area(); + void centroid(double &cx,double &cy,double &cz); + int number_of_faces(); + int number_of_edges(); + void vertex_orders(std::vector &v); + void vertices(std::vector &v); + void vertices(double x,double y,double z,std::vector &v); + void face_areas(std::vector &v); + void face_orders(std::vector &v); + void face_freq_table(std::vector &v); + void face_vertices(std::vector &v); + void face_perimeters(std::vector &v); + void normals(std::vector &v); + template + bool nplane(vc_class &vc,double x,double y,double z,double rsq,int p_id); + bool plane_intersects(double x,double y,double z,double rsq); + bool plane_intersects_guess(double x,double y,double z,double rsq); + void construct_relations(); + void check_relations(); + void check_duplicates(); + /** Returns a list of IDs of neighboring particles + * corresponding to each face. + * \param[out] v a reference to a vector in which to return the + * results. If no neighbor information is + * available, a blank vector is returned. */ + virtual void neighbors(std::vector &v) {v.clear();} + /** This a virtual function that is overridden by a routine to + * print the neighboring particle IDs for a given vertex. By + * default, when no neighbor information is available, the + * routine does nothing. + * \param[in] i the vertex to consider. */ + /** This is a simple inline function for picking out the index + * of the next edge counterclockwise at the current vertex. + * \param[in] a the index of an edge of the current vertex. + * \param[in] p the number of the vertex. + * \return 0 if a=nu[p]-1, or a+1 otherwise. */ + inline int cycle_up(int a,int p) {return a==nu[p]-1?0:a+1;} + /** This is a simple inline function for picking out the index + * of the next edge clockwise from the current vertex. + * \param[in] a the index of an edge of the current vertex. + * \param[in] p the number of the vertex. + * \return nu[p]-1 if a=0, or a-1 otherwise. */ + inline int cycle_down(int a,int p) {return a==0?nu[p]-1:a-1;} + protected: + /** This a one dimensional array that holds the current sizes + * of the memory allocations for them mep array.*/ + int *mem; + /** This is a one dimensional array that holds the current + * number of vertices of order p that are stored in the mep[p] + * array. */ + int *mec; + /** This is a two dimensional array for holding the information + * about the edges of the Voronoi cell. mep[p] is a + * one-dimensional array for holding the edge information about + * all vertices of order p, with each vertex holding 2*p+1 + * integers of information. The total number of vertices held + * on mep[p] is stored in mem[p]. If the space runs out, the + * code allocates more using the add_memory() routine. */ + int **mep; + inline void reset_edges(); + template + void check_memory_for_copy(vc_class &vc,voronoicell_base* vb); + void copy(voronoicell_base* vb); + private: + /** This is the delete stack, used to store the vertices which + * are going to be deleted during the plane cutting procedure. + */ + int *ds,*stacke; + /** This is the auxiliary delete stack, which has size set by + * current_delete2_size. */ + int *ds2,*stacke2; + /** This stores the current memory allocation for the marginal + * cases. */ + int current_marginal; + /** This stores the total number of marginal points which are + * currently in the buffer. */ + int n_marg; + /** This array contains a list of the marginal points, and also + * the outcomes of the marginal tests. */ + int *marg; + /** The x coordinate of the normal vector to the test plane. */ + double px; + /** The y coordinate of the normal vector to the test plane. */ + double py; + /** The z coordinate of the normal vector to the test plane. */ + double pz; + /** The magnitude of the normal vector to the test plane. */ + double prsq; + template + void add_memory(vc_class &vc,int i,int *stackp2); + template + void add_memory_vertices(vc_class &vc); + template + void add_memory_vorder(vc_class &vc); + void add_memory_ds(int *&stackp); + void add_memory_ds2(int *&stackp2); + template + inline bool collapse_order1(vc_class &vc); + template + inline bool collapse_order2(vc_class &vc); + template + inline bool delete_connection(vc_class &vc,int j,int k,bool hand); + template + inline bool search_for_outside_edge(vc_class &vc,int &up); + template + inline void add_to_stack(vc_class &vc,int lp,int *&stackp2); + inline bool plane_intersects_track(double x,double y,double z,double rs,double g); + inline void normals_search(std::vector &v,int i,int j,int k); + inline bool search_edge(int l,int &m,int &k); + inline int m_test(int n,double &ans); + int check_marginal(int n,double &ans); + friend class voronoicell; + friend class voronoicell_neighbor; }; /** \brief Extension of the voronoicell_base class to represent a Voronoi cell @@ -217,105 +260,105 @@ class voronoicell_base { * It contains additional data structures mne and ne for storing this * information. */ class voronoicell_neighbor : public voronoicell_base { - public: - using voronoicell_base::nplane; - /** This two dimensional array holds the neighbor information - * associated with each vertex. mne[p] is a one dimensional - * array which holds all of the neighbor information for - * vertices of order p. */ - int **mne; - /** This is a two dimensional array that holds the neighbor - * information associated with each vertex. ne[i] points to a - * one-dimensional array in mne[nu[i]]. ne[i][j] holds the - * neighbor information associated with the jth edge of vertex - * i. It is set to the ID number of the plane that made the - * face that is clockwise from the jth edge. */ - int **ne; - voronoicell_neighbor(); - ~voronoicell_neighbor(); - void operator=(voronoicell_neighbor &c); - /** Cuts the Voronoi cell by a particle whose center is at a - * separation of (x,y,z) from the cell center. The value of rsq - * should be initially set to \f$x^2+y^2+z^2\f$. - * \param[in] (x,y,z) the normal vector to the plane. - * \param[in] rsq the distance along this vector of the plane. - * \param[in] p_id the plane ID (for neighbor tracking only). - * \return False if the plane cut deleted the cell entirely, - * true otherwise. */ - inline bool nplane(double x,double y,double z,double rsq,int p_id) { - return nplane(*this,x,y,z,rsq,p_id); - } - /** This routine calculates the modulus squared of the vector - * before passing it to the main nplane() routine with full - * arguments. - * \param[in] (x,y,z) the vector to cut the cell by. - * \param[in] p_id the plane ID (for neighbor tracking only). - * \return False if the plane cut deleted the cell entirely, - * true otherwise. */ - inline bool nplane(double x,double y,double z,int p_id) { - double rsq=x*x+y*y+z*z; - return nplane(*this,x,y,z,rsq,p_id); - } - /** This version of the plane routine just makes up the plane - * ID to be zero. It will only be referenced if neighbor - * tracking is enabled. - * \param[in] (x,y,z) the vector to cut the cell by. - * \param[in] rsq the modulus squared of the vector. - * \return False if the plane cut deleted the cell entirely, - * true otherwise. */ - inline bool plane(double x,double y,double z,double rsq) { - return nplane(*this,x,y,z,rsq,0); - } - /** Cuts a Voronoi cell using the influence of a particle at - * (x,y,z), first calculating the modulus squared of this - * vector before passing it to the main nplane() routine. Zero - * is supplied as the plane ID, which will be ignored unless - * neighbor tracking is enabled. - * \param[in] (x,y,z) the vector to cut the cell by. - * \return False if the plane cut deleted the cell entirely, - * true otherwise. */ - inline bool plane(double x,double y,double z) { - double rsq=x*x+y*y+z*z; - return nplane(*this,x,y,z,rsq,0); - } - void init(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax); - void check_facets(); - virtual void neighbors(std::vector &v); + public: + using voronoicell_base::nplane; + /** This two dimensional array holds the neighbor information + * associated with each vertex. mne[p] is a one dimensional + * array which holds all of the neighbor information for + * vertices of order p. */ + int **mne; + /** This is a two dimensional array that holds the neighbor + * information associated with each vertex. ne[i] points to a + * one-dimensional array in mne[nu[i]]. ne[i][j] holds the + * neighbor information associated with the jth edge of vertex + * i. It is set to the ID number of the plane that made the + * face that is clockwise from the jth edge. */ + int **ne; + voronoicell_neighbor(); + ~voronoicell_neighbor(); + void operator=(voronoicell_neighbor &c); + /** Cuts the Voronoi cell by a particle whose center is at a + * separation of (x,y,z) from the cell center. The value of rsq + * should be initially set to \f$x^2+y^2+z^2\f$. + * \param[in] (x,y,z) the normal vector to the plane. + * \param[in] rsq the distance along this vector of the plane. + * \param[in] p_id the plane ID (for neighbor tracking only). + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool nplane(double x,double y,double z,double rsq,int p_id) { + return nplane(*this,x,y,z,rsq,p_id); + } + /** This routine calculates the modulus squared of the vector + * before passing it to the main nplane() routine with full + * arguments. + * \param[in] (x,y,z) the vector to cut the cell by. + * \param[in] p_id the plane ID (for neighbor tracking only). + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool nplane(double x,double y,double z,int p_id) { + double rsq=x*x+y*y+z*z; + return nplane(*this,x,y,z,rsq,p_id); + } + /** This version of the plane routine just makes up the plane + * ID to be zero. It will only be referenced if neighbor + * tracking is enabled. + * \param[in] (x,y,z) the vector to cut the cell by. + * \param[in] rsq the modulus squared of the vector. + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool plane(double x,double y,double z,double rsq) { + return nplane(*this,x,y,z,rsq,0); + } + /** Cuts a Voronoi cell using the influence of a particle at + * (x,y,z), first calculating the modulus squared of this + * vector before passing it to the main nplane() routine. Zero + * is supplied as the plane ID, which will be ignored unless + * neighbor tracking is enabled. + * \param[in] (x,y,z) the vector to cut the cell by. + * \return False if the plane cut deleted the cell entirely, + * true otherwise. */ + inline bool plane(double x,double y,double z) { + double rsq=x*x+y*y+z*z; + return nplane(*this,x,y,z,rsq,0); + } + void init(double xmin,double xmax,double ymin,double ymax,double zmin,double zmax); + void check_facets(); + virtual void neighbors(std::vector &v); - private: - int *paux1; - int *paux2; - inline void n_allocate(int i,int m) {mne[i]=new int[m*i];} - inline void n_add_memory_vertices(int i) { - int **pp=new int*[i]; - for(int j=0;jall(FLERR,str); @@ -271,7 +271,7 @@ void PairQUIP::coeff(int narg, char **arg) for (int i = 4; i < narg; i++) { - if( 0 == sscanf(arg[i],"%d",&map[i-4])) { + if (0 == sscanf(arg[i],"%d",&map[i-4])) { char str[1024]; sprintf(str,"Incorrect atomic number %s at position %d",arg[i],i); error->all(FLERR,str); diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index 6f0b93235f..b37c8fff83 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -126,14 +126,12 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) : reaxc = NULL; reaxc = (PairReaxC *) force->pair_match("reax/c",0); - if (reaxc) { - s_hist = t_hist = NULL; - grow_arrays(atom->nmax); - atom->add_callback(0); - for (int i = 0; i < atom->nmax; i++) - for (int j = 0; j < nprev; ++j) - s_hist[i][j] = t_hist[i][j] = 0; - } + s_hist = t_hist = NULL; + grow_arrays(atom->nmax); + atom->add_callback(0); + for (int i = 0; i < atom->nmax; i++) + for (int j = 0; j < nprev; ++j) + s_hist[i][j] = t_hist[i][j] = 0; } /* ---------------------------------------------------------------------- */ @@ -557,17 +555,11 @@ void FixQEqReax::init_matvec() b_s[i] = -chi[ atom->type[i] ]; b_t[i] = -1.0; - /* linear extrapolation for s & t from previous solutions */ - //s[i] = 2 * s_hist[i][0] - s_hist[i][1]; - //t[i] = 2 * t_hist[i][0] - t_hist[i][1]; - /* quadratic extrapolation for s & t from previous solutions */ - //s[i] = s_hist[i][2] + 3 * ( s_hist[i][0] - s_hist[i][1] ); t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1]); /* cubic extrapolation for s & t from previous solutions */ s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]); - //t[i] = 4*(t_hist[i][0]+t_hist[i][2])-(6*t_hist[i][1]+t_hist[i][3]); } } @@ -615,6 +607,7 @@ void FixQEqReax::compute_H() for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; + j &= NEIGHMASK; dx = x[j][0] - x[i][0]; dy = x[j][1] - x[i][1]; diff --git a/src/USER-REAXC/fix_reaxc.cpp b/src/USER-REAXC/fix_reaxc.cpp index c470173663..361733f3ca 100644 --- a/src/USER-REAXC/fix_reaxc.cpp +++ b/src/USER-REAXC/fix_reaxc.cpp @@ -41,17 +41,15 @@ FixReaxC::FixReaxC(LAMMPS *lmp,int narg, char **arg) : { // perform initial allocation of atom-based arrays // register with atom class - + + oldnmax = 0; num_bonds = NULL; num_hbonds = NULL; grow_arrays(atom->nmax); atom->add_callback(0); // initialize arrays to MIN so atom migration is OK the 1st time - - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) - num_bonds[i] = num_hbonds[i] = MIN_REAX_BONDS; + // it is done in grow_arrays() now // set comm sizes needed by this fix @@ -99,6 +97,11 @@ void FixReaxC::grow_arrays(int nmax) { memory->grow(num_bonds,nmax,"reaxc:num_bonds"); memory->grow(num_hbonds,nmax,"reaxc:num_hbonds"); + for (int i = oldnmax; i < nmax; i++) { + num_hbonds[i] = MIN_REAX_HBONDS; + num_bonds[i] = MIN_REAX_BONDS; + } + oldnmax = nmax; } /* ---------------------------------------------------------------------- diff --git a/src/USER-REAXC/fix_reaxc.h b/src/USER-REAXC/fix_reaxc.h index 0e173f5ece..6a37002847 100644 --- a/src/USER-REAXC/fix_reaxc.h +++ b/src/USER-REAXC/fix_reaxc.h @@ -56,6 +56,7 @@ class FixReaxC : public Fix { int maxhbonds; // max # of Hbonds for any atom int *num_bonds; // # of bonds for each atom int *num_hbonds; // # of Hbonds for each atom + int oldnmax; // arrays' size before growing }; } diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 85bd8471b4..b68e0d0779 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -137,9 +137,9 @@ PairReaxC::~PairReaxC() // deallocate reax data-structures - if( control->tabulate ) Deallocate_Lookup_Tables( system ); + if (control->tabulate ) Deallocate_Lookup_Tables( system); - if( control->hbond_cut > 0 ) Delete_List( lists+HBONDS, world ); + if (control->hbond_cut > 0 ) Delete_List( lists+HBONDS, world); Delete_List( lists+BONDS, world ); Delete_List( lists+THREE_BODIES, world ); Delete_List( lists+FAR_NBRS, world ); @@ -157,7 +157,7 @@ PairReaxC::~PairReaxC() memory->destroy( mpi_data ); // deallocate interface storage - if( allocated ) { + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); memory->destroy(cutghost); @@ -361,7 +361,8 @@ void PairReaxC::init_style( ) int iqeq; for (iqeq = 0; iqeq < modify->nfix; iqeq++) - if (strstr(modify->fix[iqeq]->style,"qeq/reax")) break; + if (strstr(modify->fix[iqeq]->style,"qeq/reax") + || strstr(modify->fix[iqeq]->style,"qeq/shielded")) break; if (iqeq == modify->nfix && qeqflag == 1) error->all(FLERR,"Pair reax/c requires use of fix qeq/reax"); @@ -510,7 +511,7 @@ void PairReaxC::compute(int eflag, int vflag) system->big_box.box_norms[0] = 0; system->big_box.box_norms[1] = 0; system->big_box.box_norms[2] = 0; - if( comm->me == 0 ) t_start = MPI_Wtime(); + if (comm->me == 0 ) t_start = MPI_Wtime(); // setup data structures @@ -519,7 +520,7 @@ void PairReaxC::compute(int eflag, int vflag) Reset( system, control, data, workspace, &lists, world ); workspace->realloc.num_far = write_reax_lists(); // timing for filling in the reax lists - if( comm->me == 0 ) { + if (comm->me == 0) { t_end = MPI_Wtime(); data->timing.nbrs = t_end - t_start; } @@ -683,7 +684,7 @@ int PairReaxC::estimate_reax_lists() j &= NEIGHMASK; get_distance( x[j], x[i], &d_sqr, &dvec ); - if( d_sqr <= SQR(control->nonb_cut) ) + if (d_sqr <= SQR(control->nonb_cut)) ++num_nbrs; } } @@ -735,7 +736,7 @@ int PairReaxC::write_reax_lists() j &= NEIGHMASK; get_distance( x[j], x[i], &d_sqr, &dvec ); - if( d_sqr <= (cutoff_sqr) ){ + if (d_sqr <= (cutoff_sqr)) { dist[j] = sqrt( d_sqr ); set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec ); ++num_nbrs; diff --git a/src/USER-REAXC/reaxc_allocate.cpp b/src/USER-REAXC/reaxc_allocate.cpp index c6c103b6f4..700e68514c 100644 --- a/src/USER-REAXC/reaxc_allocate.cpp +++ b/src/USER-REAXC/reaxc_allocate.cpp @@ -122,7 +122,7 @@ void DeAllocate_Workspace( control_params * /*control*/, storage *workspace ) { int i; - if( !workspace->allocated ) + if (!workspace->allocated) return; workspace->allocated = 0; @@ -338,13 +338,13 @@ static int Reallocate_HBonds_List( reax_system *system, reax_list *hbonds, total_hbonds = 0; for( i = 0; i < system->n; ++i ) - if( (system->my_atoms[i].Hindex) >= 0 ) { + if ((system->my_atoms[i].Hindex) >= 0) { total_hbonds += system->my_atoms[i].num_hbonds; } total_hbonds = (int)(MAX( total_hbonds*saferzone, mincap*MIN_HBONDS )); Delete_List( hbonds, comm ); - if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND, hbonds, comm ) ) { + if (!Make_List( system->Hcap, total_hbonds, TYP_HBOND, hbonds, comm )) { fprintf( stderr, "not enough space for hbonds list. terminating!\n" ); MPI_Abort( comm, INSUFFICIENT_MEMORY ); } @@ -429,10 +429,10 @@ void ReAllocate( reax_system *system, control_params *control, system->total_cap = MAX( (int)(system->N * safezone), mincap ); } - if( Nflag ) { + if (Nflag) { /* system */ ret = Allocate_System( system, system->local_cap, system->total_cap, msg ); - if( ret != SUCCESS ) { + if (ret != SUCCESS) { fprintf( stderr, "not enough space for atom_list: total_cap=%d", system->total_cap ); fprintf( stderr, "terminating...\n" ); @@ -443,7 +443,7 @@ void ReAllocate( reax_system *system, control_params *control, DeAllocate_Workspace( control, workspace ); ret = Allocate_Workspace( system, control, workspace, system->local_cap, system->total_cap, comm, msg ); - if( ret != SUCCESS ) { + if (ret != SUCCESS) { fprintf( stderr, "no space for workspace: local_cap=%d total_cap=%d", system->local_cap, system->total_cap ); fprintf( stderr, "terminating...\n" ); @@ -454,11 +454,11 @@ void ReAllocate( reax_system *system, control_params *control, renbr = (data->step - data->prev_steps) % control->reneighbor == 0; /* far neighbors */ - if( renbr ) { + if (renbr) { far_nbrs = *lists + FAR_NBRS; - if( Nflag || realloc->num_far >= far_nbrs->num_intrs * DANGER_ZONE ) { - if( realloc->num_far > far_nbrs->num_intrs ) { + if (Nflag || realloc->num_far >= far_nbrs->num_intrs * DANGER_ZONE) { + if (realloc->num_far > far_nbrs->num_intrs) { fprintf( stderr, "step%d-ran out of space on far_nbrs: top=%d, max=%d", data->step, realloc->num_far, far_nbrs->num_intrs ); MPI_Abort( comm, INSUFFICIENT_MEMORY ); @@ -473,7 +473,7 @@ void ReAllocate( reax_system *system, control_params *control, } /* hydrogen bonds list */ - if( control->hbond_cut > 0 ) { + if (control->hbond_cut > 0) { Hflag = 0; if( system->numH >= DANGER_ZONE * system->Hcap || (0 && system->numH <= LOOSE_ZONE * system->Hcap) ) { @@ -481,7 +481,7 @@ void ReAllocate( reax_system *system, control_params *control, system->Hcap = int(MAX( system->numH * saferzone, mincap )); } - if( Hflag || realloc->hbonds ) { + if (Hflag || realloc->hbonds) { ret = Reallocate_HBonds_List( system, (*lists)+HBONDS, comm ); realloc->hbonds = 0; } @@ -489,7 +489,7 @@ void ReAllocate( reax_system *system, control_params *control, /* bonds list */ num_bonds = est_3body = -1; - if( Nflag || realloc->bonds ){ + if (Nflag || realloc->bonds) { Reallocate_Bonds_List( system, (*lists)+BONDS, &num_bonds, &est_3body, comm ); realloc->bonds = 0; @@ -497,10 +497,10 @@ void ReAllocate( reax_system *system, control_params *control, } /* 3-body list */ - if( realloc->num_3body > 0 ) { + if (realloc->num_3body > 0) { Delete_List( (*lists)+THREE_BODIES, comm ); - if( num_bonds == -1 ) + if (num_bonds == -1) num_bonds = ((*lists)+BONDS)->num_intrs; realloc->num_3body = (int)(MAX(realloc->num_3body*safezone, MIN_3BODIES)); diff --git a/src/USER-REAXC/reaxc_bond_orders.cpp b/src/USER-REAXC/reaxc_bond_orders.cpp index 572d27526c..1ed58a0bfd 100644 --- a/src/USER-REAXC/reaxc_bond_orders.cpp +++ b/src/USER-REAXC/reaxc_bond_orders.cpp @@ -110,7 +110,7 @@ void Add_dBond_to_Forces_NPT( int i, int pj, simulation_data *data, /* force */ rvec_Add( workspace->f[k], temp ); /* pressure */ - if( k != i ) { + if (k != i) { ivec_Sum( rel_box, nbr_k->rel_box, nbr_j->rel_box ); //rel_box(k, i) rvec_iMultiply( ext_press, rel_box, temp ); rvec_Add( data->my_ext_press, ext_press ); @@ -189,7 +189,7 @@ void Add_dBond_to_Forces( reax_system *system, int i, int pj, rvec_ScaledAdd( temp, coef.C3dbopi2, workspace->dDeltap_self[i] ); rvec_Add( workspace->f[i], temp ); - if( system->pair_ptr->vflag_atom) { + if (system->pair_ptr->vflag_atom) { rvec_Scale(fi_tmp, -1.0, temp); rvec_ScaledSum( delij, 1., system->my_atoms[i].x,-1., system->my_atoms[j].x ); system->pair_ptr->v_tally(i,fi_tmp,delij); @@ -208,7 +208,7 @@ void Add_dBond_to_Forces( reax_system *system, int i, int pj, rvec_ScaledAdd( temp, coef.C4dbopi2, workspace->dDeltap_self[j]); rvec_Add( workspace->f[j], temp ); - if( system->pair_ptr->vflag_atom) { + if (system->pair_ptr->vflag_atom) { rvec_Scale(fj_tmp, -1.0, temp); rvec_ScaledSum( delji, 1., system->my_atoms[j].x,-1., system->my_atoms[i].x ); system->pair_ptr->v_tally(j,fj_tmp,delji); @@ -225,7 +225,7 @@ void Add_dBond_to_Forces( reax_system *system, int i, int pj, rvec_ScaledAdd( temp, -coef.C3dbopi2, nbr_k->bo_data.dBOp); rvec_Add( workspace->f[k], temp ); - if( system->pair_ptr->vflag_atom ) { + if (system->pair_ptr->vflag_atom) { rvec_Scale(fk_tmp, -1.0, temp); rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); system->pair_ptr->v_tally(k,fk_tmp,delki); @@ -245,7 +245,7 @@ void Add_dBond_to_Forces( reax_system *system, int i, int pj, rvec_ScaledAdd( temp, -coef.C4dbopi2, nbr_k->bo_data.dBOp); rvec_Add( workspace->f[k], temp ); - if( system->pair_ptr->vflag_atom ) { + if (system->pair_ptr->vflag_atom) { rvec_Scale(fk_tmp, -1.0, temp); rvec_ScaledSum(delki,1.,system->my_atoms[k].x,-1.,system->my_atoms[i].x); system->pair_ptr->v_tally(k,fk_tmp,delki); @@ -271,19 +271,19 @@ int BOp( storage *workspace, reax_list *bonds, double bo_cut, j = nbr_pj->nbr; r2 = SQR(nbr_pj->d); - if( sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0 ) { + if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) { C12 = twbp->p_bo1 * pow( nbr_pj->d / twbp->r_s, twbp->p_bo2 ); BO_s = (1.0 + bo_cut) * exp( C12 ); } else BO_s = C12 = 0.0; - if( sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0 ) { + if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) { C34 = twbp->p_bo3 * pow( nbr_pj->d / twbp->r_p, twbp->p_bo4 ); BO_pi = exp( C34 ); } else BO_pi = C34 = 0.0; - if( sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0 ) { + if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) { C56 = twbp->p_bo5 * pow( nbr_pj->d / twbp->r_pp, twbp->p_bo6 ); BO_pi2= exp( C56 ); } @@ -292,7 +292,7 @@ int BOp( storage *workspace, reax_list *bonds, double bo_cut, /* Initially BO values are the uncorrected ones, page 1 */ BO = BO_s + BO_pi + BO_pi2; - if( BO >= bo_cut ) { + if (BO >= bo_cut) { /****** bonds i-j and j-i ******/ ibond = &( bonds->select.bond_list[btop_i] ); btop_j = End_Index( j, bonds ); @@ -410,10 +410,10 @@ void BO( reax_system *system, control_params * /*control*/, simulation_data * /* bo_ij = &( bonds->select.bond_list[pj].bo_data ); // fprintf( stderr, "\tj:%d - ubo: %8.3f\n", j+1, bo_ij->BO ); - if( i < j || workspace->bond_mark[j] > 3 ) { + if (i < j || workspace->bond_mark[j] > 3) { twbp = &( system->reax_param.tbp[type_i][type_j] ); - if( twbp->ovc < 0.001 && twbp->v13cor < 0.001 ) { + if (twbp->ovc < 0.001 && twbp->v13cor < 0.001) { bo_ij->C1dbo = 1.000000; bo_ij->C2dbo = 0.000000; bo_ij->C3dbo = 0.000000; @@ -435,7 +435,7 @@ void BO( reax_system *system, control_params * /*control*/, simulation_data * /* Deltap_boc_j = workspace->Deltap_boc[j]; /* on page 1 */ - if( twbp->ovc >= 0.001 ) { + if (twbp->ovc >= 0.001) { /* Correction for overcoordination */ exp_p1i = exp( -p_boc1 * Deltap_i ); exp_p2i = exp( -p_boc2 * Deltap_i ); @@ -475,7 +475,7 @@ void BO( reax_system *system, control_params * /*control*/, simulation_data * /* Cf1_ij = Cf1_ji = 0.0; } - if( twbp->v13cor >= 0.001 ) { + if (twbp->v13cor >= 0.001) { /* Correction for 1-3 bond orders */ exp_f4 =exp(-(twbp->p_boc4 * SQR( bo_ij->BO ) - Deltap_boc_i) * twbp->p_boc3 + twbp->p_boc5); @@ -527,13 +527,13 @@ void BO( reax_system *system, control_params * /*control*/, simulation_data * /* } /* neglect bonds that are < 1e-10 */ - if( bo_ij->BO < 1e-10 ) + if (bo_ij->BO < 1e-10) bo_ij->BO = 0.0; - if( bo_ij->BO_s < 1e-10 ) + if (bo_ij->BO_s < 1e-10) bo_ij->BO_s = 0.0; - if( bo_ij->BO_pi < 1e-10 ) + if (bo_ij->BO_pi < 1e-10) bo_ij->BO_pi = 0.0; - if( bo_ij->BO_pi2 < 1e-10 ) + if (bo_ij->BO_pi2 < 1e-10) bo_ij->BO_pi2 = 0.0; workspace->total_bond_order[i] += bo_ij->BO; //now keeps total_BO @@ -576,7 +576,7 @@ void BO( reax_system *system, control_params * /*control*/, simulation_data * /* workspace->Clp[j] = 2.0 * p_lp1 * explp1 * (2.0 + workspace->vlpex[j]); workspace->dDelta_lp[j] = workspace->Clp[j]; - if( sbp_j->mass > 21.0 ) { + if (sbp_j->mass > 21.0) { workspace->nlp_temp[j] = 0.5 * (sbp_j->valency_e - sbp_j->valency); workspace->Delta_lp_temp[j] = sbp_j->nlp_opt - workspace->nlp_temp[j]; workspace->dDelta_lp_temp[j] = 0.; diff --git a/src/USER-REAXC/reaxc_bonds.cpp b/src/USER-REAXC/reaxc_bonds.cpp index 6fde18e5c2..48fb872324 100644 --- a/src/USER-REAXC/reaxc_bonds.cpp +++ b/src/USER-REAXC/reaxc_bonds.cpp @@ -62,9 +62,9 @@ void Bonds( reax_system *system, control_params * /*control*/, for( pj = start_i; pj < end_i; ++pj ) { j = bonds->select.bond_list[pj].nbr; - if( system->my_atoms[i].orig_id > system->my_atoms[j].orig_id ) + if (system->my_atoms[i].orig_id > system->my_atoms[j].orig_id) continue; - if( system->my_atoms[i].orig_id == system->my_atoms[j].orig_id ) { + if (system->my_atoms[i].orig_id == system->my_atoms[j].orig_id) { if (system->my_atoms[j].x[2] < system->my_atoms[i].x[2]) continue; if (system->my_atoms[j].x[2] == system->my_atoms[i].x[2] && system->my_atoms[j].x[1] < system->my_atoms[i].x[1]) continue; @@ -95,7 +95,7 @@ void Bonds( reax_system *system, control_params * /*control*/, -twbp->De_pp * bo_ij->BO_pi2; /* tally into per-atom energy */ - if( system->pair_ptr->evflag) + if (system->pair_ptr->evflag) system->pair_ptr->ev_tally(i,j,natoms,1,ebond,0.0,0.0,0.0,0.0,0.0); /* calculate derivatives of Bond Orders */ @@ -104,7 +104,7 @@ void Bonds( reax_system *system, control_params * /*control*/, bo_ij->Cdbopi2 -= (CEbo + twbp->De_pp); /* Stabilisation terminal triple bond */ - if( bo_ij->BO >= 1.00 ) { + if (bo_ij->BO >= 1.00) { if( gp37 == 2 || (sbp_i->mass == 12.0000 && sbp_j->mass == 15.9990) || (sbp_j->mass == 12.0000 && sbp_i->mass == 15.9990) ) { @@ -125,7 +125,7 @@ void Bonds( reax_system *system, control_params * /*control*/, (gp3*exphub1 + 25.0*gp4*exphuov*hulpov*(exphua1+exphub1)); /* tally into per-atom energy */ - if( system->pair_ptr->evflag) + if (system->pair_ptr->evflag) system->pair_ptr->ev_tally(i,j,natoms,1,estriph,0.0,0.0,0.0,0.0,0.0); bo_ij->Cdbo += decobdbo; diff --git a/src/USER-REAXC/reaxc_control.cpp b/src/USER-REAXC/reaxc_control.cpp index 11a89020b8..dd2b5a32ad 100644 --- a/src/USER-REAXC/reaxc_control.cpp +++ b/src/USER-REAXC/reaxc_control.cpp @@ -118,16 +118,16 @@ char Read_Control_File( char *control_file, control_params* control, fgets( s, MAX_LINE, fp ); Tokenize( s, &tmp ); - if( strcmp(tmp[0], "simulation_name") == 0 ) { + if (strcmp(tmp[0], "simulation_name") == 0) { strcpy( control->sim_name, tmp[1] ); } - else if( strcmp(tmp[0], "ensemble_type") == 0 ) { + else if (strcmp(tmp[0], "ensemble_type") == 0) { ival = atoi(tmp[1]); control->ensemble = ival; - if( ival == iNPT || ival ==sNPT || ival == NPT ) + if (ival == iNPT || ival ==sNPT || ival == NPT) control->virial = 1; } - else if( strcmp(tmp[0], "nsteps") == 0 ) { + else if (strcmp(tmp[0], "nsteps") == 0) { ival = atoi(tmp[1]); control->nsteps = ival; } @@ -135,7 +135,7 @@ char Read_Control_File( char *control_file, control_params* control, val = atof(tmp[1]); control->dt = val * 1.e-3; // convert dt from fs to ps! } - else if( strcmp(tmp[0], "proc_by_dim") == 0 ) { + else if (strcmp(tmp[0], "proc_by_dim") == 0) { ival = atoi(tmp[1]); control->procs_by_dim[0] = ival; ival = atoi(tmp[2]); @@ -146,220 +146,220 @@ char Read_Control_File( char *control_file, control_params* control, control->nprocs = control->procs_by_dim[0]*control->procs_by_dim[1]* control->procs_by_dim[2]; } - else if( strcmp(tmp[0], "random_vel") == 0 ) { + else if (strcmp(tmp[0], "random_vel") == 0) { ival = atoi(tmp[1]); control->random_vel = ival; } - else if( strcmp(tmp[0], "restart_format") == 0 ) { + else if (strcmp(tmp[0], "restart_format") == 0) { ival = atoi(tmp[1]); out_control->restart_format = ival; } - else if( strcmp(tmp[0], "restart_freq") == 0 ) { + else if (strcmp(tmp[0], "restart_freq") == 0) { ival = atoi(tmp[1]); out_control->restart_freq = ival; } - else if( strcmp(tmp[0], "reposition_atoms") == 0 ) { + else if (strcmp(tmp[0], "reposition_atoms") == 0) { ival = atoi(tmp[1]); control->reposition_atoms = ival; } - else if( strcmp(tmp[0], "restrict_bonds") == 0 ) { + else if (strcmp(tmp[0], "restrict_bonds") == 0) { ival = atoi( tmp[1] ); control->restrict_bonds = ival; } - else if( strcmp(tmp[0], "remove_CoM_vel") == 0 ) { + else if (strcmp(tmp[0], "remove_CoM_vel") == 0) { ival = atoi(tmp[1]); control->remove_CoM_vel = ival; } - else if( strcmp(tmp[0], "debug_level") == 0 ) { + else if (strcmp(tmp[0], "debug_level") == 0) { ival = atoi(tmp[1]); out_control->debug_level = ival; } - else if( strcmp(tmp[0], "energy_update_freq") == 0 ) { + else if (strcmp(tmp[0], "energy_update_freq") == 0) { ival = atoi(tmp[1]); out_control->energy_update_freq = ival; } - else if( strcmp(tmp[0], "reneighbor") == 0 ) { + else if (strcmp(tmp[0], "reneighbor") == 0) { ival = atoi( tmp[1] ); control->reneighbor = ival; } - else if( strcmp(tmp[0], "vlist_buffer") == 0 ) { + else if (strcmp(tmp[0], "vlist_buffer") == 0) { val = atof(tmp[1]); control->vlist_cut= val + control->nonb_cut; } - else if( strcmp(tmp[0], "nbrhood_cutoff") == 0 ) { + else if (strcmp(tmp[0], "nbrhood_cutoff") == 0) { val = atof(tmp[1]); control->bond_cut = val; } - else if( strcmp(tmp[0], "bond_graph_cutoff") == 0 ) { + else if (strcmp(tmp[0], "bond_graph_cutoff") == 0) { val = atof(tmp[1]); control->bg_cut = val; } - else if( strcmp(tmp[0], "thb_cutoff") == 0 ) { + else if (strcmp(tmp[0], "thb_cutoff") == 0) { val = atof(tmp[1]); control->thb_cut = val; } - else if( strcmp(tmp[0], "thb_cutoff_sq") == 0 ) { + else if (strcmp(tmp[0], "thb_cutoff_sq") == 0) { val = atof(tmp[1]); control->thb_cutsq = val; } - else if( strcmp(tmp[0], "hbond_cutoff") == 0 ) { + else if (strcmp(tmp[0], "hbond_cutoff") == 0) { val = atof( tmp[1] ); control->hbond_cut = val; } - else if( strcmp(tmp[0], "ghost_cutoff") == 0 ) { + else if (strcmp(tmp[0], "ghost_cutoff") == 0) { val = atof(tmp[1]); control->user_ghost_cut = val; } - else if( strcmp(tmp[0], "tabulate_long_range") == 0 ) { + else if (strcmp(tmp[0], "tabulate_long_range") == 0) { ival = atoi( tmp[1] ); control->tabulate = ival; } - else if( strcmp(tmp[0], "qeq_freq") == 0 ) { + else if (strcmp(tmp[0], "qeq_freq") == 0) { ival = atoi( tmp[1] ); control->qeq_freq = ival; } - else if( strcmp(tmp[0], "q_err") == 0 ) { + else if (strcmp(tmp[0], "q_err") == 0) { val = atof( tmp[1] ); control->q_err = val; } - else if( strcmp(tmp[0], "ilu_refactor") == 0 ) { + else if (strcmp(tmp[0], "ilu_refactor") == 0) { ival = atoi( tmp[1] ); control->refactor = ival; } - else if( strcmp(tmp[0], "ilu_droptol") == 0 ) { + else if (strcmp(tmp[0], "ilu_droptol") == 0) { val = atof( tmp[1] ); control->droptol = val; } - else if( strcmp(tmp[0], "temp_init") == 0 ) { + else if (strcmp(tmp[0], "temp_init") == 0) { val = atof(tmp[1]); control->T_init = val; - if( control->T_init < 0.1 ) + if (control->T_init < 0.1) control->T_init = 0.1; } - else if( strcmp(tmp[0], "temp_final") == 0 ) { + else if (strcmp(tmp[0], "temp_final") == 0) { val = atof(tmp[1]); control->T_final = val; - if( control->T_final < 0.1 ) + if (control->T_final < 0.1) control->T_final = 0.1; } - else if( strcmp(tmp[0], "t_mass") == 0 ) { + else if (strcmp(tmp[0], "t_mass") == 0) { val = atof(tmp[1]); control->Tau_T = val * 1.e-3; // convert t_mass from fs to ps } - else if( strcmp(tmp[0], "t_mode") == 0 ) { + else if (strcmp(tmp[0], "t_mode") == 0) { ival = atoi(tmp[1]); control->T_mode = ival; } - else if( strcmp(tmp[0], "t_rate") == 0 ) { + else if (strcmp(tmp[0], "t_rate") == 0) { val = atof(tmp[1]); control->T_rate = val; } - else if( strcmp(tmp[0], "t_freq") == 0 ) { + else if (strcmp(tmp[0], "t_freq") == 0) { val = atof(tmp[1]); control->T_freq = val; } - else if( strcmp(tmp[0], "pressure") == 0 ) { - if( control->ensemble == iNPT ) { + else if (strcmp(tmp[0], "pressure") == 0) { + if (control->ensemble == iNPT) { control->P[0] = control->P[1] = control->P[2] = atof(tmp[1]); } - else if( control->ensemble == sNPT ) { + else if (control->ensemble == sNPT) { control->P[0] = atof(tmp[1]); control->P[1] = atof(tmp[2]); control->P[2] = atof(tmp[3]); } } - else if( strcmp(tmp[0], "p_mass") == 0 ) { + else if (strcmp(tmp[0], "p_mass") == 0) { // convert p_mass from fs to ps - if( control->ensemble == iNPT ) { + if (control->ensemble == iNPT) { control->Tau_P[0] = control->Tau_P[1] = control->Tau_P[2] = atof(tmp[1]) * 1.e-3; } - else if( control->ensemble == sNPT ) { + else if (control->ensemble == sNPT) { control->Tau_P[0] = atof(tmp[1]) * 1.e-3; control->Tau_P[1] = atof(tmp[2]) * 1.e-3; control->Tau_P[2] = atof(tmp[3]) * 1.e-3; } } - else if( strcmp(tmp[0], "pt_mass") == 0 ) { + else if (strcmp(tmp[0], "pt_mass") == 0) { val = atof(tmp[1]); control->Tau_PT[0] = control->Tau_PT[1] = control->Tau_PT[2] = val * 1.e-3; // convert pt_mass from fs to ps } - else if( strcmp(tmp[0], "compress") == 0 ) { + else if (strcmp(tmp[0], "compress") == 0) { val = atof(tmp[1]); control->compressibility = val; } - else if( strcmp(tmp[0], "press_mode") == 0 ) { + else if (strcmp(tmp[0], "press_mode") == 0) { ival = atoi(tmp[1]); control->press_mode = ival; } - else if( strcmp(tmp[0], "geo_format") == 0 ) { + else if (strcmp(tmp[0], "geo_format") == 0) { ival = atoi( tmp[1] ); control->geo_format = ival; } - else if( strcmp(tmp[0], "write_freq") == 0 ) { + else if (strcmp(tmp[0], "write_freq") == 0) { ival = atoi(tmp[1]); out_control->write_steps = ival; } - else if( strcmp(tmp[0], "traj_compress") == 0 ) { + else if (strcmp(tmp[0], "traj_compress") == 0) { ival = atoi(tmp[1]); out_control->traj_compress = ival; } - else if( strcmp(tmp[0], "traj_method") == 0 ) { + else if (strcmp(tmp[0], "traj_method") == 0) { ival = atoi(tmp[1]); out_control->traj_method = ival; } - else if( strcmp(tmp[0], "traj_title") == 0 ) { + else if (strcmp(tmp[0], "traj_title") == 0) { strcpy( out_control->traj_title, tmp[1] ); } - else if( strcmp(tmp[0], "atom_info") == 0 ) { + else if (strcmp(tmp[0], "atom_info") == 0) { ival = atoi(tmp[1]); out_control->atom_info += ival * 4; } - else if( strcmp(tmp[0], "atom_velocities") == 0 ) { + else if (strcmp(tmp[0], "atom_velocities") == 0) { ival = atoi(tmp[1]); out_control->atom_info += ival * 2; } - else if( strcmp(tmp[0], "atom_forces") == 0 ) { + else if (strcmp(tmp[0], "atom_forces") == 0) { ival = atoi(tmp[1]); out_control->atom_info += ival * 1; } - else if( strcmp(tmp[0], "bond_info") == 0 ) { + else if (strcmp(tmp[0], "bond_info") == 0) { ival = atoi(tmp[1]); out_control->bond_info = ival; } - else if( strcmp(tmp[0], "angle_info") == 0 ) { + else if (strcmp(tmp[0], "angle_info") == 0) { ival = atoi(tmp[1]); out_control->angle_info = ival; } - else if( strcmp(tmp[0], "molecular_analysis") == 0 ) { + else if (strcmp(tmp[0], "molecular_analysis") == 0) { ival = atoi(tmp[1]); control->molecular_analysis = ival; } - else if( strcmp(tmp[0], "ignore") == 0 ) { + else if (strcmp(tmp[0], "ignore") == 0) { control->num_ignored = atoi(tmp[1]); for( i = 0; i < control->num_ignored; ++i ) control->ignore[atoi(tmp[i+2])] = 1; } - else if( strcmp(tmp[0], "dipole_anal") == 0 ) { + else if (strcmp(tmp[0], "dipole_anal") == 0) { ival = atoi(tmp[1]); control->dipole_anal = ival; } - else if( strcmp(tmp[0], "freq_dipole_anal") == 0 ) { + else if (strcmp(tmp[0], "freq_dipole_anal") == 0) { ival = atoi(tmp[1]); control->freq_dipole_anal = ival; } - else if( strcmp(tmp[0], "diffusion_coef") == 0 ) { + else if (strcmp(tmp[0], "diffusion_coef") == 0) { ival = atoi(tmp[1]); control->diffusion_coef = ival; } - else if( strcmp(tmp[0], "freq_diffusion_coef") == 0 ) { + else if (strcmp(tmp[0], "freq_diffusion_coef") == 0) { ival = atoi(tmp[1]); control->freq_diffusion_coef = ival; } - else if( strcmp(tmp[0], "restrict_type") == 0 ) { + else if (strcmp(tmp[0], "restrict_type") == 0) { ival = atoi(tmp[1]); control->restrict_type = ival; } @@ -370,7 +370,7 @@ char Read_Control_File( char *control_file, control_params* control, } /* determine target T */ - if( control->T_mode == 0 ) + if (control->T_mode == 0) control->T = control->T_final; else control->T = control->T_init; diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp index 7932e9cbd8..dd8f12f9d2 100644 --- a/src/USER-REAXC/reaxc_ffield.cpp +++ b/src/USER-REAXC/reaxc_ffield.cpp @@ -258,9 +258,9 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, val = atof(tmp[1]); reax->sbp[i].lgre = val; } - if( reax->sbp[i].rcore2>0.01 && reax->sbp[i].acore2>0.01 ){ // Inner-wall - if( reax->sbp[i].gamma_w>0.5 ){ // Shielding vdWaals - if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 3 ) { + if (reax->sbp[i].rcore2>0.01 && reax->sbp[i].acore2>0.01) { // Inner-wall + if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals + if (reax->gp.vdw_type != 0 && reax->gp.vdw_type != 3) { if (errorflag && (me == 0)) fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \ "Force field parameters for element %s\n" \ @@ -270,12 +270,11 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, "Keeping vdWaals-setting for earlier atoms.\n", reax->sbp[i].name ); errorflag = 0; - } else{ + } else { reax->gp.vdw_type = 3; } - } - else { // No shielding vdWaals parameters present - if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 2 ) { + } else { // No shielding vdWaals parameters present + if (reax->gp.vdw_type != 0 && reax->gp.vdw_type != 2) { if (me == 0) fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \ "Force field parameters for element %s\n" \ @@ -288,10 +287,9 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, reax->gp.vdw_type = 2; } } - } - else{ // No Inner wall parameters present - if( reax->sbp[i].gamma_w>0.5 ){ // Shielding vdWaals - if( reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1 ) { + } else { // No Inner wall parameters present + if (reax->sbp[i].gamma_w>0.5) { // Shielding vdWaals + if (reax->gp.vdw_type != 0 && reax->gp.vdw_type != 1) { if (me == 0) fprintf( stderr, "Warning: inconsistent vdWaals-parameters\n" \ "Force field parameters for element %s\n" \ @@ -642,9 +640,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, reax->fbp[j][k][m][n].prm[0].p_cot1 = val; reax->fbp[n][m][k][j].prm[0].p_cot1 = val; } - } - else { /* This means the entry is of the form 0-X-Y-0 */ - if( k < reax->num_atom_types && m < reax->num_atom_types ) + } else { /* This means the entry is of the form 0-X-Y-0 */ + if (k < reax->num_atom_types && m < reax->num_atom_types) for( p = 0; p < reax->num_atom_types; p++ ) for( o = 0; o < reax->num_atom_types; o++ ) { reax->fbp[p][k][m][o].cnt = 1; @@ -690,7 +687,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, m = atoi(tmp[2]) - 1; - if( j < reax->num_atom_types && m < reax->num_atom_types ) { + if (j < reax->num_atom_types && m < reax->num_atom_types) { val = atof(tmp[3]); reax->hbp[j][k][m].r0_hb = val; diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp index dfcc9fd4ae..19b3cc4975 100644 --- a/src/USER-REAXC/reaxc_forces.cpp +++ b/src/USER-REAXC/reaxc_forces.cpp @@ -55,7 +55,7 @@ void Init_Force_Functions( control_params *control ) Interaction_Functions[2] = Atom_Energy; //Dummy_Interaction; Interaction_Functions[3] = Valence_Angles; //Dummy_Interaction; Interaction_Functions[4] = Torsion_Angles; //Dummy_Interaction; - if( control->hbond_cut > 0 ) + if (control->hbond_cut > 0) Interaction_Functions[5] = Hydrogen_Bonds; else Interaction_Functions[5] = Dummy_Interaction; Interaction_Functions[6] = Dummy_Interaction; //empty @@ -87,7 +87,7 @@ void Compute_NonBonded_Forces( reax_system *system, control_params *control, { /* van der Waals and Coulomb interactions */ - if( control->tabulate == 0 ) + if (control->tabulate == 0) vdW_Coulomb_Energy( system, control, data, workspace, lists, out_control ); else @@ -105,8 +105,8 @@ void Compute_Total_Force( reax_system *system, control_params *control, for( i = 0; i < system->N; ++i ) for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj ) - if( i < bonds->select.bond_list[pj].nbr ) { - if( control->virial == 0 ) + if (i < bonds->select.bond_list[pj].nbr) { + if (control->virial == 0) Add_dBond_to_Forces( system, i, pj, workspace, lists ); else Add_dBond_to_Forces_NPT( i, pj, data, workspace, lists ); @@ -123,17 +123,17 @@ void Validate_Lists( reax_system *system, storage * /*workspace*/, reax_list **l double saferzone = system->saferzone; /* bond list */ - if( N > 0 ) { + if (N > 0) { bonds = *lists + BONDS; for( i = 0; i < N; ++i ) { system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS); - if( i < N-1 ) + if (i < N-1) comp = Start_Index(i+1, bonds); else comp = bonds->num_intrs; - if( End_Index(i, bonds) > comp ) { + if (End_Index(i, bonds) > comp) { fprintf( stderr, "step%d-bondchk failed: i=%d end(i)=%d str(i+1)=%d\n", step, i, End_Index(i,bonds), comp ); MPI_Abort( comm, INSUFFICIENT_MEMORY ); @@ -143,12 +143,12 @@ void Validate_Lists( reax_system *system, storage * /*workspace*/, reax_list **l /* hbonds list */ - if( numH > 0 ) { + if (numH > 0) { hbonds = *lists + HBONDS; for( i = 0; i < N; ++i ) { Hindex = system->my_atoms[i].Hindex; - if( Hindex > -1 ) { + if (Hindex > -1) { system->my_atoms[i].num_hbonds = (int)(MAX( Num_Entries(Hindex, hbonds)*saferzone, MIN_HBONDS )); @@ -156,11 +156,11 @@ void Validate_Lists( reax_system *system, storage * /*workspace*/, reax_list **l //(Start_Index(i+1,hbonds)-Start_Index(i,hbonds))*0.90/*DANGER_ZONE*/){ // workspace->realloc.hbonds = 1; - if( Hindex < numH-1 ) + if (Hindex < numH-1) comp = Start_Index(Hindex+1, hbonds); else comp = hbonds->num_intrs; - if( End_Index(Hindex, hbonds) > comp ) { + if (End_Index(Hindex, hbonds) > comp) { fprintf(stderr,"step%d-hbondchk failed: H=%d end(H)=%d str(H+1)=%d\n", step, Hindex, End_Index(Hindex,hbonds), comp ); MPI_Abort( comm, INSUFFICIENT_MEMORY ); @@ -212,20 +212,19 @@ void Init_Forces_noQEq( reax_system *system, control_params *control, btop_i = End_Index( i, bonds ); sbp_i = &(system->reax_param.sbp[type_i]); - if( i < system->n ) { + if (i < system->n) { local = 1; cutoff = MAX( control->hbond_cut, control->bond_cut ); - } - else { + } else { local = 0; cutoff = control->bond_cut; } ihb = -1; ihb_top = -1; - if( local && control->hbond_cut > 0 ) { + if (local && control->hbond_cut > 0) { ihb = sbp_i->p_hbond; - if( ihb == 1 ) + if (ihb == 1) ihb_top = End_Index( atom_i->Hindex, hbonds ); else ihb_top = -1; } @@ -236,45 +235,43 @@ void Init_Forces_noQEq( reax_system *system, control_params *control, j = nbr_pj->nbr; atom_j = &(system->my_atoms[j]); - if( renbr ) { - if( nbr_pj->d <= cutoff ) + if (renbr) { + if (nbr_pj->d <= cutoff) flag = 1; else flag = 0; - } - else{ + } else { nbr_pj->dvec[0] = atom_j->x[0] - atom_i->x[0]; nbr_pj->dvec[1] = atom_j->x[1] - atom_i->x[1]; nbr_pj->dvec[2] = atom_j->x[2] - atom_i->x[2]; nbr_pj->d = rvec_Norm_Sqr( nbr_pj->dvec ); - if( nbr_pj->d <= SQR(cutoff) ) { + if (nbr_pj->d <= SQR(cutoff)) { nbr_pj->d = sqrt(nbr_pj->d); flag = 1; - } - else { + } else { flag = 0; } } - if( flag ) { + if (flag) { type_j = atom_j->type; if (type_j < 0) continue; sbp_j = &(system->reax_param.sbp[type_j]); twbp = &(system->reax_param.tbp[type_i][type_j]); - if( local ) { + if (local) { /* hydrogen bond lists */ - if( control->hbond_cut > 0 && (ihb==1 || ihb==2) && + if (control->hbond_cut > 0 && (ihb==1 || ihb==2) && nbr_pj->d <= control->hbond_cut ) { // fprintf( stderr, "%d %d\n", atom1, atom2 ); jhb = sbp_j->p_hbond; - if( ihb == 1 && jhb == 2 ) { + if (ihb == 1 && jhb == 2) { hbonds->select.hbond_list[ihb_top].nbr = j; hbonds->select.hbond_list[ihb_top].scl = 1; hbonds->select.hbond_list[ihb_top].ptr = nbr_pj; ++ihb_top; ++num_hbonds; } - else if( j < system->n && ihb == 2 && jhb == 1 ) { + else if (j < system->n && ihb == 2 && jhb == 1) { jhb_top = End_Index( atom_j->Hindex, hbonds ); hbonds->select.hbond_list[jhb_top].nbr = i; hbonds->select.hbond_list[jhb_top].scl = -1; @@ -285,16 +282,16 @@ void Init_Forces_noQEq( reax_system *system, control_params *control, } } - if( //(workspace->bond_mark[i] < 3 || workspace->bond_mark[j] < 3) && + if (//(workspace->bond_mark[i] < 3 || workspace->bond_mark[j] < 3) && nbr_pj->d <= control->bond_cut && BOp( workspace, bonds, control->bo_cut, i , btop_i, nbr_pj, sbp_i, sbp_j, twbp ) ) { num_bonds += 2; ++btop_i; - if( workspace->bond_mark[j] > workspace->bond_mark[i] + 1 ) + if (workspace->bond_mark[j] > workspace->bond_mark[i] + 1) workspace->bond_mark[j] = workspace->bond_mark[i] + 1; - else if( workspace->bond_mark[i] > workspace->bond_mark[j] + 1 ) { + else if (workspace->bond_mark[i] > workspace->bond_mark[j] + 1) { workspace->bond_mark[i] = workspace->bond_mark[j] + 1; } } @@ -302,7 +299,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control, } Set_End_Index( i, btop_i, bonds ); - if( local && ihb == 1 ) + if (local && ihb == 1) Set_End_Index( atom_i->Hindex, ihb_top, hbonds ); } @@ -352,13 +349,12 @@ void Estimate_Storages( reax_system *system, control_params *control, end_i = End_Index(i, far_nbrs); sbp_i = &(system->reax_param.sbp[type_i]); - if( i < system->n ) { + if (i < system->n) { local = 1; cutoff = control->nonb_cut; ++(*Htop); ihb = sbp_i->p_hbond; - } - else { + } else { local = 0; cutoff = control->bond_cut; ihb = -1; @@ -376,15 +372,15 @@ void Estimate_Storages( reax_system *system, control_params *control, sbp_j = &(system->reax_param.sbp[type_j]); twbp = &(system->reax_param.tbp[type_i][type_j]); - if( local ) { - if( j < system->n || atom_i->orig_id < atom_j->orig_id ) //tryQEq ||1 + if (local) { + if (j < system->n || atom_i->orig_id < atom_j->orig_id) //tryQEq ||1 ++(*Htop); /* hydrogen bond lists */ - if( control->hbond_cut > 0.1 && (ihb==1 || ihb==2) && + if (control->hbond_cut > 0.1 && (ihb==1 || ihb==2) && nbr_pj->d <= control->hbond_cut ) { jhb = sbp_j->p_hbond; - if( ihb == 1 && jhb == 2 ) + if (ihb == 1 && jhb == 2) ++hb_top[i]; else if( j < system->n && ihb == 2 && jhb == 1 ) ++hb_top[j]; @@ -392,20 +388,20 @@ void Estimate_Storages( reax_system *system, control_params *control, } /* uncorrected bond orders */ - if( nbr_pj->d <= control->bond_cut ) { - if( sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) { + if (nbr_pj->d <= control->bond_cut) { + if (sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) { C12 = twbp->p_bo1 * pow( r_ij / twbp->r_s, twbp->p_bo2 ); BO_s = (1.0 + control->bo_cut) * exp( C12 ); } else BO_s = C12 = 0.0; - if( sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) { + if (sbp_i->r_pi > 0.0 && sbp_j->r_pi > 0.0) { C34 = twbp->p_bo3 * pow( r_ij / twbp->r_p, twbp->p_bo4 ); BO_pi = exp( C34 ); } else BO_pi = C34 = 0.0; - if( sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) { + if (sbp_i->r_pi_pi > 0.0 && sbp_j->r_pi_pi > 0.0) { C56 = twbp->p_bo5 * pow( r_ij / twbp->r_pp, twbp->p_bo6 ); BO_pi2= exp( C56 ); } @@ -414,7 +410,7 @@ void Estimate_Storages( reax_system *system, control_params *control, /* Initially BO values are the uncorrected ones, page 1 */ BO = BO_s + BO_pi + BO_pi2; - if( BO >= control->bo_cut ) { + if (BO >= control->bo_cut) { ++bond_top[i]; ++bond_top[j]; } diff --git a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp index 6442dd47e9..be34df7571 100644 --- a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp +++ b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp @@ -63,7 +63,7 @@ void Hydrogen_Bonds( reax_system *system, control_params *control, hbond_list = hbonds->select.hbond_list; for( j = 0; j < system->n; ++j ) - if( system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1 ) { + if (system->reax_param.sbp[system->my_atoms[j].type].p_hbond == 1) { type_j = system->my_atoms[j].type; start_j = Start_Index(j, bonds); end_j = End_Index(j, bonds); @@ -98,7 +98,7 @@ void Hydrogen_Bonds( reax_system *system, control_params *control, pbond_ij = &( bonds->select.bond_list[pi] ); i = pbond_ij->nbr; - if( system->my_atoms[i].orig_id != system->my_atoms[k].orig_id ) { + if (system->my_atoms[i].orig_id != system->my_atoms[k].orig_id) { bo_ij = &(pbond_ij->bo_data); type_i = system->my_atoms[i].type; if (type_i < 0) continue; @@ -133,7 +133,7 @@ void Hydrogen_Bonds( reax_system *system, control_params *control, /* hydrogen bond forces */ bo_ij->Cdbo += CEhb1; // dbo term - if( control->virial == 0 ) { + if (control->virial == 0) { // dcos terms rvec_ScaledAdd( workspace->f[i], +CEhb2, dcos_theta_di ); rvec_ScaledAdd( workspace->f[j], +CEhb2, dcos_theta_dj ); diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp index 88fb9cf17f..5901b76326 100644 --- a/src/USER-REAXC/reaxc_init_md.cpp +++ b/src/USER-REAXC/reaxc_init_md.cpp @@ -52,7 +52,7 @@ int Init_System( reax_system *system, control_params *control, char * /*msg*/ ) /* estimate numH and Hcap */ system->numH = 0; - if( control->hbond_cut > 0 ) + if (control->hbond_cut > 0) for( i = 0; i < system->n; ++i ) { atom = &(system->my_atoms[i]); if (system->reax_param.sbp[ atom->type ].p_hbond == 1 && atom->type >= 0) @@ -71,7 +71,7 @@ int Init_Simulation_Data( reax_system *system, control_params *control, Reset_Simulation_Data( data, control->virial ); /* initialize the timer(s) */ - if( system->my_rank == MASTER_NODE ) { + if (system->my_rank == MASTER_NODE) { data->timing.start = Get_Time( ); } @@ -89,10 +89,10 @@ void Init_Taper( control_params *control, storage *workspace, MPI_Comm comm ) swa = control->nonb_low; swb = control->nonb_cut; - if( fabs( swa ) > 0.01 ) + if (fabs( swa ) > 0.01) fprintf( stderr, "Warning: non-zero lower Taper-radius cutoff\n" ); - if( swb < 0 ) { + if (swb < 0) { fprintf( stderr, "Negative upper Taper-radius cutoff\n" ); MPI_Abort( comm, INVALID_INPUT ); } @@ -125,7 +125,7 @@ int Init_Workspace( reax_system *system, control_params *control, ret = Allocate_Workspace( system, control, workspace, system->local_cap, system->total_cap, comm, msg ); - if( ret != SUCCESS ) + if (ret != SUCCESS) return ret; memset( &(workspace->realloc), 0, sizeof(reallocate_data) ); @@ -168,7 +168,7 @@ int Init_Lists( reax_system *system, control_params *control, Estimate_Storages( system, control, lists, &Htop, hb_top, bond_top, &num_3body, comm ); - if( control->hbond_cut > 0 ) { + if (control->hbond_cut > 0) { /* init H indexes */ total_hbonds = 0; for( i = 0; i < system->n; ++i ) { @@ -219,7 +219,7 @@ void Initialize( reax_system *system, control_params *control, char msg[MAX_STR]; - if( Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE ) { + if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) { fprintf( stderr, "p%d: init_mpi_datatypes: could not create datatypes\n", system->my_rank ); fprintf( stderr, "p%d: mpi_data couldn't be initialized! terminating.\n", @@ -227,22 +227,22 @@ void Initialize( reax_system *system, control_params *control, MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( Init_System(system, control, msg) == FAILURE ){ + if (Init_System(system, control, msg) == FAILURE) { fprintf( stderr, "p%d: %s\n", system->my_rank, msg ); fprintf( stderr, "p%d: system could not be initialized! terminating.\n", system->my_rank ); MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( Init_Simulation_Data( system, control, data, msg ) == FAILURE ) { + if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) { fprintf( stderr, "p%d: %s\n", system->my_rank, msg ); fprintf( stderr, "p%d: sim_data couldn't be initialized! terminating.\n", system->my_rank ); MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( Init_Workspace( system, control, workspace, mpi_data->world, msg ) == - FAILURE ) { + if (Init_Workspace( system, control, workspace, mpi_data->world, msg ) == + FAILURE) { fprintf( stderr, "p%d:init_workspace: not enough memory\n", system->my_rank ); fprintf( stderr, "p%d:workspace couldn't be initialized! terminating.\n", @@ -250,23 +250,23 @@ void Initialize( reax_system *system, control_params *control, MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( Init_Lists( system, control, data, workspace, lists, mpi_data, msg ) == - FAILURE ) { + if (Init_Lists( system, control, data, workspace, lists, mpi_data, msg ) == + FAILURE) { fprintf( stderr, "p%d: %s\n", system->my_rank, msg ); fprintf( stderr, "p%d: system could not be initialized! terminating.\n", system->my_rank ); MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) { + if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) { fprintf( stderr, "p%d: %s\n", system->my_rank, msg ); fprintf( stderr, "p%d: could not open output files! terminating...\n", system->my_rank ); MPI_Abort( mpi_data->world, CANNOT_INITIALIZE ); } - if( control->tabulate ) { - if( Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE ) { + if (control->tabulate) { + if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) { fprintf( stderr, "p%d: %s\n", system->my_rank, msg ); fprintf( stderr, "p%d: couldn't create lookup table! terminating.\n", system->my_rank ); diff --git a/src/USER-REAXC/reaxc_io_tools.cpp b/src/USER-REAXC/reaxc_io_tools.cpp index c3cb9825ff..f71fcbec8e 100644 --- a/src/USER-REAXC/reaxc_io_tools.cpp +++ b/src/USER-REAXC/reaxc_io_tools.cpp @@ -41,19 +41,19 @@ int Init_Output_Files( reax_system *system, control_params *control, char temp[MAX_STR+8]; int ret; - if( out_control->write_steps > 0 ){ + if (out_control->write_steps > 0) { ret = Init_Traj( system, control, out_control, mpi_data, msg ); - if( ret == FAILURE ) + if (ret == FAILURE) return ret; } - if( system->my_rank == MASTER_NODE ) { + if (system->my_rank == MASTER_NODE) { /* These files are written only by the master node */ - if( out_control->energy_update_freq > 0 ) { + if (out_control->energy_update_freq > 0) { /* init potentials file */ sprintf( temp, "%s.pot", control->sim_name ); - if( (out_control->pot = fopen( temp, "w" )) != NULL ) { + if ((out_control->pot = fopen( temp, "w" )) != NULL) { fflush( out_control->pot ); } else { @@ -69,7 +69,7 @@ int Init_Output_Files( reax_system *system, control_params *control, control->ensemble == iNPT || control->ensemble == sNPT ) { sprintf( temp, "%s.prs", control->sim_name ); - if( (out_control->prs = fopen( temp, "w" )) != NULL ) { + if ((out_control->prs = fopen( temp, "w" )) != NULL) { fprintf(out_control->prs,"%8s%13s%13s%13s%13s%13s%13s%13s\n", "step", "Pint/norm[x]", "Pint/norm[y]", "Pint/norm[z]", "Pext/Ptot[x]", "Pext/Ptot[y]", "Pext/Ptot[z]", "Pkin/V" ); @@ -90,11 +90,11 @@ int Init_Output_Files( reax_system *system, control_params *control, int Close_Output_Files( reax_system *system, control_params *control, output_controls *out_control, mpi_datatypes * /*mpi_data*/ ) { - if( out_control->write_steps > 0 ) + if (out_control->write_steps > 0) End_Traj( system->my_rank, out_control ); - if( system->my_rank == MASTER_NODE ) { - if( out_control->energy_update_freq > 0 ) { + if (system->my_rank == MASTER_NODE) { + if (out_control->energy_update_freq > 0) { fclose( out_control->pot ); } @@ -124,7 +124,7 @@ void Output_Results( reax_system *system, control_params *control, out_control->energy_update_freq > 0 && data->step % out_control->energy_update_freq == 0 ) { - if( control->virial ){ + if (control->virial) { fprintf( out_control->prs, "%8d%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f%13.6f\n", data->step, diff --git a/src/USER-REAXC/reaxc_list.cpp b/src/USER-REAXC/reaxc_list.cpp index c15ba7927c..8a3bb9d322 100644 --- a/src/USER-REAXC/reaxc_list.cpp +++ b/src/USER-REAXC/reaxc_list.cpp @@ -97,7 +97,7 @@ int Make_List(int n, int num_intrs, int type, reax_list *l, MPI_Comm comm) void Delete_List( reax_list *l, MPI_Comm comm ) { - if( l->allocated == 0 ) + if (l->allocated == 0) return; l->allocated = 0; diff --git a/src/USER-REAXC/reaxc_lookup.cpp b/src/USER-REAXC/reaxc_lookup.cpp index 918099a631..92945ebdb5 100644 --- a/src/USER-REAXC/reaxc_lookup.cpp +++ b/src/USER-REAXC/reaxc_lookup.cpp @@ -198,9 +198,9 @@ int Init_Lookup_Tables( reax_system *system, control_params *control, MPI_INT, MPI_SUM, mpi_data->world ); for( i = 0; i < num_atom_types; ++i ) { - if( aggregated[i] ) { + if (aggregated[i]) { for( j = i; j < num_atom_types; ++j ) { - if( aggregated[j] ) { + if (aggregated[j]) { LR[i][j].xmin = 0; LR[i][j].xmax = control->nonb_cut; LR[i][j].n = control->tabulate + 2; @@ -264,7 +264,7 @@ int Init_Lookup_Tables( reax_system *system, control_params *control, Natural_Cubic_Spline( &h[1], &fCEclmb[1], &(LR[i][j].CEclmb[1]), control->tabulate+1, comm ); - } else{ + } else { LR[i][j].n = 0; } } @@ -290,7 +290,7 @@ void Deallocate_Lookup_Tables( reax_system *system ) for( i = 0; i < ntypes; ++i ) { for( j = i; j < ntypes; ++j ) - if( LR[i][j].n ) { + if (LR[i][j].n) { sfree( LR[i][j].y, "LR[i,j].y" ); sfree( LR[i][j].H, "LR[i,j].H" ); sfree( LR[i][j].vdW, "LR[i,j].vdW" ); diff --git a/src/USER-REAXC/reaxc_multi_body.cpp b/src/USER-REAXC/reaxc_multi_body.cpp index 360a9431cf..f7d72a2678 100644 --- a/src/USER-REAXC/reaxc_multi_body.cpp +++ b/src/USER-REAXC/reaxc_multi_body.cpp @@ -91,23 +91,23 @@ void Atom_Energy( reax_system *system, control_params *control, workspace->CdDelta[i] += CElp; // lp - 1st term /* tally into per-atom energy */ - if( system->pair_ptr->evflag) + if (system->pair_ptr->evflag) system->pair_ptr->ev_tally(i,i,system->n,1,e_lp,0.0,0.0,0.0,0.0,0.0); /* correction for C2 */ - if( p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C") ) + if (p_lp3 > 0.001 && !strcmp(system->reax_param.sbp[type_i].name, "C")) for( pj = Start_Index(i, bonds); pj < End_Index(i, bonds); ++pj ) { j = bonds->select.bond_list[pj].nbr; type_j = system->my_atoms[j].type; if (type_j < 0) continue; - if( !strcmp( system->reax_param.sbp[type_j].name, "C" ) ) { + if (!strcmp( system->reax_param.sbp[type_j].name, "C" )) { twbp = &( system->reax_param.tbp[type_i][type_j]); bo_ij = &( bonds->select.bond_list[pj].bo_data ); Di = workspace->Delta[i]; vov3 = bo_ij->BO - Di - 0.040*pow(Di, 4.); - if( vov3 > 3. ) { + if (vov3 > 3.) { data->my_en.e_lp += e_lph = p_lp3 * SQR(vov3-3.0); deahu2dbo = 2.*p_lp3*(vov3 - 3.); @@ -117,7 +117,7 @@ void Atom_Energy( reax_system *system, control_params *control, workspace->CdDelta[i] += deahu2dsbo; /* tally into per-atom energy */ - if( system->pair_ptr->evflag) + if (system->pair_ptr->evflag) system->pair_ptr->ev_tally(i,j,system->n,1,e_lph,0.0,0.0,0.0,0.0,0.0); } @@ -132,7 +132,7 @@ void Atom_Energy( reax_system *system, control_params *control, sbp_i = &(system->reax_param.sbp[ type_i ]); /* over-coordination energy */ - if( sbp_i->mass > 21.0 ) + if (sbp_i->mass > 21.0) dfvl = 0.0; else dfvl = 1.0; // only for 1st-row elements @@ -201,7 +201,7 @@ void Atom_Energy( reax_system *system, control_params *control, p_ovun4 * exp_ovun1 * SQR(inv_exp_ovun1) + CEunder2; /* tally into per-atom energy */ - if( system->pair_ptr->evflag) { + if (system->pair_ptr->evflag) { eng_tmp = e_ov; if (numbonds > 0 || control->enobondsflag) eng_tmp += e_un; diff --git a/src/USER-REAXC/reaxc_nonbonded.cpp b/src/USER-REAXC/reaxc_nonbonded.cpp index b44632ec29..c13bc0d89f 100644 --- a/src/USER-REAXC/reaxc_nonbonded.cpp +++ b/src/USER-REAXC/reaxc_nonbonded.cpp @@ -127,7 +127,7 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control, CEvd = dTap * e_vdW - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; } - else{ // no shielding + else { // no shielding exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); @@ -172,7 +172,7 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control, ( dTap - Tap * r_ij / dr3gamij_1 ) / dr3gamij_3; /* tally into per-atom energy */ - if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { + if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { pe_vdw = Tap * (e_vdW + e_core + e_lg); rvec_ScaledSum( delij, 1., system->my_atoms[i].x, -1., system->my_atoms[j].x ); @@ -181,11 +181,10 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control, f_tmp,delij[0],delij[1],delij[2]); } - if( control->virial == 0 ) { + if (control->virial == 0) { rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec ); rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec ); - } - else { /* NPT, iNPT or sNPT */ + } else { /* NPT, iNPT or sNPT */ rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec ); rvec_ScaledAdd( workspace->f[i], -1., temp ); @@ -264,7 +263,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control, /* Cubic Spline Interpolation */ r = (int)(r_ij * t->inv_dx); - if( r == 0 ) ++r; + if (r == 0) ++r; base = (double)(r+1) * t->dx; dif = r_ij - base; @@ -286,7 +285,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control, CEclmb *= system->my_atoms[i].q * system->my_atoms[j].q; /* tally into per-atom energy */ - if( system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { + if (system->pair_ptr->evflag || system->pair_ptr->vflag_atom) { rvec_ScaledSum( delij, 1., system->my_atoms[i].x, -1., system->my_atoms[j].x ); f_tmp = -(CEvd + CEclmb); @@ -294,11 +293,10 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control, f_tmp,delij[0],delij[1],delij[2]); } - if( control->virial == 0 ) { + if (control->virial == 0) { rvec_ScaledAdd( workspace->f[i], -(CEvd + CEclmb), nbr_pj->dvec ); rvec_ScaledAdd( workspace->f[j], +(CEvd + CEclmb), nbr_pj->dvec ); - } - else { // NPT, iNPT or sNPT + } else { // NPT, iNPT or sNPT rvec_Scale( temp, CEvd + CEclmb, nbr_pj->dvec ); rvec_ScaledAdd( workspace->f[i], -1., temp ); @@ -332,7 +330,7 @@ void Compute_Polarization_Energy( reax_system *system, simulation_data *data ) data->my_en.e_pol += en_tmp; /* tally into per-atom energy */ - if( system->pair_ptr->evflag) + if (system->pair_ptr->evflag) system->pair_ptr->ev_tally(i,i,system->n,1,0.0,en_tmp,0.0,0.0,0.0,0.0); } } @@ -388,7 +386,7 @@ void LR_vdW_Coulomb( reax_system *system, storage *workspace, lr->CEvd = dTap * twbp->D * (exp1 - 2.0 * exp2) - Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) * dfn13; } - else{ // no shielding + else { // no shielding exp1 = exp( twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); exp2 = exp( 0.5 * twbp->alpha * (1.0 - r_ij / twbp->r_vdW) ); diff --git a/src/USER-REAXC/reaxc_reset_tools.cpp b/src/USER-REAXC/reaxc_reset_tools.cpp index 1b16f10aee..80faed1e9f 100644 --- a/src/USER-REAXC/reaxc_reset_tools.cpp +++ b/src/USER-REAXC/reaxc_reset_tools.cpp @@ -36,11 +36,11 @@ void Reset_Atoms( reax_system* system, control_params *control ) reax_atom *atom; system->numH = 0; - if( control->hbond_cut > 0 ) + if (control->hbond_cut > 0) for( i = 0; i < system->n; ++i ) { atom = &(system->my_atoms[i]); if (atom->type < 0) continue; - if( system->reax_param.sbp[ atom->type ].p_hbond == 1 ) + if (system->reax_param.sbp[ atom->type ].p_hbond == 1) atom->Hindex = system->numH++; else atom->Hindex = -1; } @@ -127,7 +127,7 @@ void Reset_Neighbor_Lists( reax_system *system, control_params *control, reax_list *bonds, *hbonds; /* bonds list */ - if( system->N > 0 ){ + if (system->N > 0) { bonds = (*lists) + BONDS; total_bonds = 0; @@ -139,9 +139,9 @@ void Reset_Neighbor_Lists( reax_system *system, control_params *control, } /* is reallocation needed? */ - if( total_bonds >= bonds->num_intrs * DANGER_ZONE ) { + if (total_bonds >= bonds->num_intrs * DANGER_ZONE) { workspace->realloc.bonds = 1; - if( total_bonds >= bonds->num_intrs ) { + if (total_bonds >= bonds->num_intrs) { fprintf(stderr, "p%d: not enough space for bonds! total=%d allocated=%d\n", system->my_rank, total_bonds, bonds->num_intrs ); @@ -150,14 +150,14 @@ void Reset_Neighbor_Lists( reax_system *system, control_params *control, } } - if( control->hbond_cut > 0 && system->numH > 0 ) { + if (control->hbond_cut > 0 && system->numH > 0) { hbonds = (*lists) + HBONDS; total_hbonds = 0; /* reset start-end indexes */ for( i = 0; i < system->n; ++i ) { Hindex = system->my_atoms[i].Hindex; - if( Hindex > -1 ) { + if (Hindex > -1) { Set_Start_Index( Hindex, total_hbonds, hbonds ); Set_End_Index( Hindex, total_hbonds, hbonds ); total_hbonds += system->my_atoms[i].num_hbonds; @@ -165,9 +165,9 @@ void Reset_Neighbor_Lists( reax_system *system, control_params *control, } /* is reallocation needed? */ - if( total_hbonds >= hbonds->num_intrs * 0.90/*DANGER_ZONE*/ ) { + if (total_hbonds >= hbonds->num_intrs * 0.90/*DANGER_ZONE*/) { workspace->realloc.hbonds = 1; - if( total_hbonds >= hbonds->num_intrs ) { + if (total_hbonds >= hbonds->num_intrs) { fprintf(stderr, "p%d: not enough space for hbonds! total=%d allocated=%d\n", system->my_rank, total_hbonds, hbonds->num_intrs ); diff --git a/src/USER-REAXC/reaxc_system_props.cpp b/src/USER-REAXC/reaxc_system_props.cpp index 54eeb6da1e..5024feffcf 100644 --- a/src/USER-REAXC/reaxc_system_props.cpp +++ b/src/USER-REAXC/reaxc_system_props.cpp @@ -60,7 +60,7 @@ void Compute_System_Energy( reax_system *system, simulation_data *data, data->my_en.e_tot = data->my_en.e_pot + E_CONV * data->my_en.e_kin; - if( system->my_rank == MASTER_NODE ) { + if (system->my_rank == MASTER_NODE) { data->sys_en.e_bond = sys_en[0]; data->sys_en.e_ov = sys_en[1]; data->sys_en.e_un = sys_en[2]; diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp index 1678d0a53c..9e662e7a45 100644 --- a/src/USER-REAXC/reaxc_tool_box.cpp +++ b/src/USER-REAXC/reaxc_tool_box.cpp @@ -58,7 +58,7 @@ void *smalloc( rc_bigint n, const char *name, MPI_Comm comm ) { void *ptr; - if( n <= 0 ) { + if (n <= 0) { fprintf( stderr, "WARNING: trying to allocate %ld bytes for array %s. ", n, name ); fprintf( stderr, "returning NULL.\n" ); @@ -66,7 +66,7 @@ void *smalloc( rc_bigint n, const char *name, MPI_Comm comm ) } ptr = malloc( n ); - if( ptr == NULL ) { + if (ptr == NULL) { fprintf( stderr, "ERROR: failed to allocate %ld bytes for array %s", n, name ); MPI_Abort( comm, INSUFFICIENT_MEMORY ); @@ -81,14 +81,14 @@ void *scalloc( rc_bigint n, rc_bigint size, const char *name, MPI_Comm comm ) { void *ptr; - if( n <= 0 ) { + if (n <= 0) { fprintf( stderr, "WARNING: trying to allocate %ld elements for array %s. ", n, name ); fprintf( stderr, "returning NULL.\n" ); return NULL; } - if( size <= 0 ) { + if (size <= 0) { fprintf( stderr, "WARNING: elements size for array %s is %ld. ", name, size ); fprintf( stderr, "returning NULL.\n" ); @@ -96,7 +96,7 @@ void *scalloc( rc_bigint n, rc_bigint size, const char *name, MPI_Comm comm ) } ptr = calloc( n, size ); - if( ptr == NULL ) { + if (ptr == NULL) { fprintf( stderr, "ERROR: failed to allocate %ld bytes for array %s", n*size, name ); MPI_Abort( comm, INSUFFICIENT_MEMORY ); @@ -109,7 +109,7 @@ void *scalloc( rc_bigint n, rc_bigint size, const char *name, MPI_Comm comm ) /* safe free */ void sfree( void *ptr, const char *name ) { - if( ptr == NULL ) { + if (ptr == NULL) { fprintf( stderr, "WARNING: trying to free the already NULL pointer %s!\n", name ); return; diff --git a/src/USER-REAXC/reaxc_torsion_angles.cpp b/src/USER-REAXC/reaxc_torsion_angles.cpp index 2abfbde61d..ed76368d68 100644 --- a/src/USER-REAXC/reaxc_torsion_angles.cpp +++ b/src/USER-REAXC/reaxc_torsion_angles.cpp @@ -74,19 +74,19 @@ double Calculate_Omega( rvec dvec_ij, double r_ij, hnhe = r_ij * r_kl * sin_ijk * cos_jkl; poem = 2.0 * r_ij * r_kl * sin_ijk * sin_jkl; - if( poem < 1e-20 ) poem = 1e-20; + if (poem < 1e-20) poem = 1e-20; tel = SQR( r_ij ) + SQR( r_jk ) + SQR( r_kl ) - SQR( r_li ) - 2.0 * ( r_ij * r_jk * cos_ijk - r_ij * r_kl * cos_ijk * cos_jkl + r_jk * r_kl * cos_jkl ); arg = tel / poem; - if( arg > 1.0 ) arg = 1.0; - if( arg < -1.0 ) arg = -1.0; + if (arg > 1.0) arg = 1.0; + if (arg < -1.0) arg = -1.0; - if( sin_ijk >= 0 && sin_ijk <= MIN_SINE ) sin_ijk = MIN_SINE; + if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) sin_ijk = MIN_SINE; else if( sin_ijk <= 0 && sin_ijk >= -MIN_SINE ) sin_ijk = -MIN_SINE; - if( sin_jkl >= 0 && sin_jkl <= MIN_SINE ) sin_jkl = MIN_SINE; + if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) sin_jkl = MIN_SINE; else if( sin_jkl <= 0 && sin_jkl >= -MIN_SINE ) sin_jkl = -MIN_SINE; // dcos_omega_di @@ -181,9 +181,9 @@ void Torsion_Angles( reax_system *system, control_params *control, bo_jk = &( pbond_jk->bo_data ); BOA_jk = bo_jk->BO - control->thb_cut; - if( system->my_atoms[j].orig_id > system->my_atoms[k].orig_id ) + if (system->my_atoms[j].orig_id > system->my_atoms[k].orig_id) continue; - if( system->my_atoms[j].orig_id == system->my_atoms[k].orig_id ) { + if (system->my_atoms[j].orig_id == system->my_atoms[k].orig_id) { if (system->my_atoms[k].x[2] < system->my_atoms[j].x[2]) continue; if (system->my_atoms[k].x[2] == system->my_atoms[j].x[2] && system->my_atoms[k].x[1] < system->my_atoms[j].x[1]) continue; @@ -192,10 +192,10 @@ void Torsion_Angles( reax_system *system, control_params *control, system->my_atoms[k].x[0] < system->my_atoms[j].x[0]) continue; } - if( bo_jk->BO > control->thb_cut/*0*/ && Num_Entries(pk, thb_intrs) ) { + if (bo_jk->BO > control->thb_cut/*0*/ && Num_Entries(pk, thb_intrs)) { pj = pbond_jk->sym_index; // pj points to j on k's list - if( Num_Entries(pj, thb_intrs) ) { + if (Num_Entries(pj, thb_intrs)) { type_k = system->my_atoms[k].type; Delta_k = workspace->Delta_boc[k]; r_jk = pbond_jk->d; @@ -218,7 +218,7 @@ void Torsion_Angles( reax_system *system, control_params *control, pbond_ij = &( bonds->select.bond_list[pij] ); bo_ij = &( pbond_ij->bo_data ); - if( bo_ij->BO > control->thb_cut/*0*/ ) { + if (bo_ij->BO > control->thb_cut/*0*/) { i = p_ijk->thb; type_i = system->my_atoms[i].type; r_ij = pbond_ij->d; @@ -228,7 +228,7 @@ void Torsion_Angles( reax_system *system, control_params *control, sin_ijk = sin( theta_ijk ); cos_ijk = cos( theta_ijk ); //tan_ijk_i = 1. / tan( theta_ijk ); - if( sin_ijk >= 0 && sin_ijk <= MIN_SINE ) + if (sin_ijk >= 0 && sin_ijk <= MIN_SINE) tan_ijk_i = cos_ijk / MIN_SINE; else if( sin_ijk <= 0 && sin_ijk >= -MIN_SINE ) tan_ijk_i = cos_ijk / -MIN_SINE; @@ -260,7 +260,7 @@ void Torsion_Angles( reax_system *system, control_params *control, sin_jkl = sin( theta_jkl ); cos_jkl = cos( theta_jkl ); //tan_jkl_i = 1. / tan( theta_jkl ); - if( sin_jkl >= 0 && sin_jkl <= MIN_SINE ) + if (sin_jkl >= 0 && sin_jkl <= MIN_SINE) tan_jkl_i = cos_jkl / MIN_SINE; else if( sin_jkl <= 0 && sin_jkl >= -MIN_SINE ) tan_jkl_i = cos_jkl / -MIN_SINE; @@ -357,7 +357,7 @@ void Torsion_Angles( reax_system *system, control_params *control, bo_jk->Cdbo += (CEtors5 + CEconj2); bo_kl->Cdbo += (CEtors6 + CEconj3); - if( control->virial == 0 ) { + if (control->virial == 0) { /* dcos_theta_ijk */ rvec_ScaledAdd( workspace->f[i], CEtors7 + CEconj4, p_ijk->dcos_dk ); @@ -438,7 +438,7 @@ void Torsion_Angles( reax_system *system, control_params *control, } /* tally into per-atom virials */ - if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { + if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { // acquire vectors rvec_ScaledSum( delil, 1., system->my_atoms[l].x, @@ -463,9 +463,9 @@ void Torsion_Angles( reax_system *system, control_params *control, // tally eng_tmp = e_tor + e_con; - if( system->pair_ptr->evflag) + if (system->pair_ptr->evflag) system->pair_ptr->ev_tally(j,k,natoms,1,eng_tmp,0.0,0.0,0.0,0.0,0.0); - if( system->pair_ptr->vflag_atom) + if (system->pair_ptr->vflag_atom) system->pair_ptr->v_tally4(i,j,k,l,fi_tmp,fj_tmp,fk_tmp,delil,deljl,delkl); } } // pl check ends diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp index 8a8de2707c..54d8b3219c 100644 --- a/src/USER-REAXC/reaxc_traj.cpp +++ b/src/USER-REAXC/reaxc_traj.cpp @@ -32,12 +32,12 @@ int Reallocate_Output_Buffer( output_controls *out_control, int req_space, MPI_Comm comm ) { - if( out_control->buffer_len > 0 ) + if (out_control->buffer_len > 0) free( out_control->buffer ); out_control->buffer_len = (int)(req_space*SAFE_ZONE); out_control->buffer = (char*) malloc(out_control->buffer_len*sizeof(char)); - if( out_control->buffer == NULL ) { + if (out_control->buffer == NULL) { fprintf( stderr, "insufficient memory for required buffer size %d. terminating!\n", (int) (req_space*SAFE_ZONE) ); @@ -51,7 +51,7 @@ int Reallocate_Output_Buffer( output_controls *out_control, int req_space, void Write_Skip_Line( output_controls *out_control, mpi_datatypes * /*mpi_data*/, int my_rank, int skip, int num_section ) { - if( my_rank == MASTER_NODE ) + if (my_rank == MASTER_NODE) fprintf( out_control->strj, INT2_LINE, "chars_to_skip_section:", skip, num_section ); } @@ -82,11 +82,11 @@ int Write_Header( reax_system *system, control_params *control, num_hdr_lines = NUM_HEADER_LINES; my_hdr_lines = num_hdr_lines * ( system->my_rank == MASTER_NODE ); buffer_req = my_hdr_lines * HEADER_LINE_LEN; - if( buffer_req > out_control->buffer_len * DANGER_ZONE ) + if (buffer_req > out_control->buffer_len * DANGER_ZONE) Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world ); /* only the master node writes into trajectory header */ - if( system->my_rank == MASTER_NODE ) { + if (system->my_rank == MASTER_NODE) { /* clear the contents of line & buffer */ out_control->line[0] = 0; out_control->buffer[0] = 0; @@ -252,7 +252,7 @@ int Write_Header( reax_system *system, control_params *control, } /* dump out the buffer */ - if( system->my_rank == MASTER_NODE ) + if (system->my_rank == MASTER_NODE) fprintf( out_control->strj, "%s", out_control->buffer ); return SUCCESS; @@ -273,11 +273,11 @@ int Write_Init_Desc( reax_system *system, control_params * /*control*/, Write_Skip_Line( out_control, mpi_data, me, system->bigN * INIT_DESC_LEN, system->bigN ); - if( out_control->traj_method == REG_TRAJ && me == MASTER_NODE ) + if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE) buffer_req = system->bigN * INIT_DESC_LEN + 1; else buffer_req = system->n * INIT_DESC_LEN + 1; - if( buffer_req > out_control->buffer_len * DANGER_ZONE ) + if (buffer_req > out_control->buffer_len * DANGER_ZONE) Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world ); out_control->line[0] = 0; @@ -291,13 +291,13 @@ int Write_Init_Desc( reax_system *system, control_params * /*control*/, out_control->line, INIT_DESC_LEN+1 ); } - if( me != MASTER_NODE ) + if (me != MASTER_NODE) { MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE, np * INIT_DESCS + me, mpi_data->world ); - else{ + } else { buffer_len = system->n * INIT_DESC_LEN; for( i = 0; i < np; ++i ) - if( i != MASTER_NODE ) { + if (i != MASTER_NODE) { MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len, MPI_CHAR, i, np*INIT_DESCS+i, mpi_data->world, &status ); MPI_Get_count( &status, MPI_CHAR, &cnt ); @@ -341,11 +341,10 @@ int Init_Traj( reax_system *system, control_params *control, out_control->buffer = NULL; /* write trajectory header and atom info, if applicable */ - if( out_control->traj_method == REG_TRAJ) { - if( system->my_rank == MASTER_NODE ) + if (out_control->traj_method == REG_TRAJ) { + if (system->my_rank == MASTER_NODE) out_control->strj = fopen( fname, "w" ); - } - else { + } else { strcpy( msg, "init_traj: unknown trajectory option" ); return FAILURE; } @@ -367,11 +366,11 @@ int Write_Frame_Header( reax_system *system, control_params *control, num_frm_hdr_lines = 22; my_frm_hdr_lines = num_frm_hdr_lines * ( me == MASTER_NODE ); buffer_req = my_frm_hdr_lines * HEADER_LINE_LEN; - if( buffer_req > out_control->buffer_len * DANGER_ZONE ) + if (buffer_req > out_control->buffer_len * DANGER_ZONE) Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world ); /* only the master node writes into trajectory header */ - if( me == MASTER_NODE ) { + if (me == MASTER_NODE) { /* clear the contents of line & buffer */ out_control->line[0] = 0; out_control->buffer[0] = 0; @@ -474,7 +473,7 @@ int Write_Frame_Header( reax_system *system, control_params *control, } /* dump out the buffer */ - if( system->my_rank == MASTER_NODE ) + if (system->my_rank == MASTER_NODE) fprintf( out_control->strj, "%s", out_control->buffer ); return SUCCESS; @@ -496,11 +495,11 @@ int Write_Atoms( reax_system *system, control_params * /*control*/, Write_Skip_Line( out_control, mpi_data, me, system->bigN*line_len, system->bigN ); - if( out_control->traj_method == REG_TRAJ && me == MASTER_NODE ) + if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE) buffer_req = system->bigN * line_len + 1; else buffer_req = system->n * line_len + 1; - if( buffer_req > out_control->buffer_len * DANGER_ZONE ) + if (buffer_req > out_control->buffer_len * DANGER_ZONE) Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world ); /* fill in buffer */ @@ -540,13 +539,13 @@ int Write_Atoms( reax_system *system, control_params * /*control*/, strncpy( out_control->buffer + i*line_len, out_control->line, line_len+1 ); } - if( me != MASTER_NODE ) + if (me != MASTER_NODE) { MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE, np*ATOM_LINES+me, mpi_data->world ); - else{ + } else { buffer_len = system->n * line_len; for( i = 0; i < np; ++i ) - if( i != MASTER_NODE ) { + if (i != MASTER_NODE) { MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len, MPI_CHAR, i, np*ATOM_LINES+i, mpi_data->world, &status ); MPI_Get_count( &status, MPI_CHAR, &cnt ); @@ -588,11 +587,11 @@ int Write_Bonds(reax_system *system, control_params *control, reax_list *bonds, Write_Skip_Line( out_control, mpi_data, me, num_bonds*line_len, num_bonds ); - if( out_control->traj_method == REG_TRAJ && me == MASTER_NODE ) + if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE) buffer_req = num_bonds * line_len + 1; else buffer_req = my_bonds * line_len + 1; - if( buffer_req > out_control->buffer_len * DANGER_ZONE ) + if (buffer_req > out_control->buffer_len * DANGER_ZONE) Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world ); /* fill in the buffer */ @@ -630,13 +629,13 @@ int Write_Bonds(reax_system *system, control_params *control, reax_list *bonds, } } - if( me != MASTER_NODE ) + if (me != MASTER_NODE) { MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE, np*BOND_LINES+me, mpi_data->world ); - else{ + } else { buffer_len = my_bonds * line_len; for( i = 0; i < np; ++i ) - if( i != MASTER_NODE ) { + if (i != MASTER_NODE) { MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len, MPI_CHAR, i, np*BOND_LINES+i, mpi_data->world, &status ); MPI_Get_count( &status, MPI_CHAR, &cnt ); @@ -672,7 +671,7 @@ int Write_Angles( reax_system *system, control_params *control, bo_ij = &(bonds->select.bond_list[pi]); i = bo_ij->nbr; - if( bo_ij->bo_data.BO >= control->bg_cut ) // physical j&i bond + if (bo_ij->bo_data.BO >= control->bg_cut) // physical j&i bond for( pk = Start_Index( pi, thb_intrs ); pk < End_Index( pi, thb_intrs ); ++pk ) { angle_ijk = &(thb_intrs->select.three_body_list[pk]); @@ -689,11 +688,11 @@ int Write_Angles( reax_system *system, control_params *control, Write_Skip_Line( out_control, mpi_data, me, num_angles*line_len, num_angles ); - if( out_control->traj_method == REG_TRAJ && me == MASTER_NODE ) + if (out_control->traj_method == REG_TRAJ && me == MASTER_NODE) buffer_req = num_angles * line_len + 1; else buffer_req = my_angles * line_len + 1; - if( buffer_req > out_control->buffer_len * DANGER_ZONE ) + if (buffer_req > out_control->buffer_len * DANGER_ZONE) Reallocate_Output_Buffer( out_control, buffer_req, mpi_data->world ); /* fill in the buffer */ @@ -705,7 +704,7 @@ int Write_Angles( reax_system *system, control_params *control, bo_ij = &(bonds->select.bond_list[pi]); i = bo_ij->nbr; - if( bo_ij->bo_data.BO >= control->bg_cut ) // physical j&i bond + if (bo_ij->bo_data.BO >= control->bg_cut) // physical j&i bond for( pk = Start_Index( pi, thb_intrs ); pk < End_Index( pi, thb_intrs ); ++pk ) { angle_ijk = &(thb_intrs->select.three_body_list[pk]); @@ -725,13 +724,13 @@ int Write_Angles( reax_system *system, control_params *control, } } - if( me != MASTER_NODE ) + if (me != MASTER_NODE) { MPI_Send( out_control->buffer, buffer_req-1, MPI_CHAR, MASTER_NODE, np*ANGLE_LINES+me, mpi_data->world ); - else{ + } else { buffer_len = my_angles * line_len; for( i = 0; i < np; ++i ) - if( i != MASTER_NODE ) { + if (i != MASTER_NODE) { MPI_Recv( out_control->buffer + buffer_len, buffer_req - buffer_len, MPI_CHAR, i, np*ANGLE_LINES+i, mpi_data->world, &status ); MPI_Get_count( &status, MPI_CHAR, &cnt ); @@ -751,13 +750,13 @@ int Append_Frame( reax_system *system, control_params *control, { Write_Frame_Header( system, control, data, out_control, mpi_data ); - if( out_control->write_atoms ) + if (out_control->write_atoms) Write_Atoms( system, control, out_control, mpi_data ); - if( out_control->write_bonds ) + if (out_control->write_bonds) Write_Bonds( system, control, (*lists + BONDS), out_control, mpi_data ); - if( out_control->write_angles ) + if (out_control->write_angles) Write_Angles( system, control, (*lists + BONDS), (*lists + THREE_BODIES), out_control, mpi_data ); @@ -767,7 +766,7 @@ int Append_Frame( reax_system *system, control_params *control, int End_Traj( int my_rank, output_controls *out_control ) { - if( my_rank == MASTER_NODE ) + if (my_rank == MASTER_NODE) fclose( out_control->strj ); free( out_control->buffer ); diff --git a/src/USER-REAXC/reaxc_valence_angles.cpp b/src/USER-REAXC/reaxc_valence_angles.cpp index 118735fbbd..af1f1f8003 100644 --- a/src/USER-REAXC/reaxc_valence_angles.cpp +++ b/src/USER-REAXC/reaxc_valence_angles.cpp @@ -44,8 +44,8 @@ void Calculate_Theta( rvec dvec_ji, double d_ji, rvec dvec_jk, double d_jk, double *theta, double *cos_theta ) { (*cos_theta) = Dot( dvec_ji, dvec_jk, 3 ) / ( d_ji * d_jk ); - if( *cos_theta > 1. ) *cos_theta = 1.0; - if( *cos_theta < -1. ) *cos_theta = -1.0; + if (*cos_theta > 1.) *cos_theta = 1.0; + if (*cos_theta < -1.) *cos_theta = -1.0; (*theta) = acos( *cos_theta ); } @@ -140,11 +140,10 @@ void Valence_Angles( reax_system *system, control_params *control, prod_SBO *= exp( -temp ); } - if( workspace->vlpex[j] >= 0 ){ + if (workspace->vlpex[j] >= 0) { vlpadj = 0; dSBO2 = prod_SBO - 1; - } - else{ + } else { vlpadj = workspace->nlp[j]; dSBO2 = (prod_SBO - 1) * (1 - p_val8 * workspace->dDelta_lp[j]); } @@ -152,13 +151,13 @@ void Valence_Angles( reax_system *system, control_params *control, SBO = SBOp + (1 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj); dSBO1 = -8 * prod_SBO * ( workspace->Delta_boc[j] + p_val8 * vlpadj ); - if( SBO <= 0 ) + if (SBO <= 0) SBO2 = 0, CSBO2 = 0; - else if( SBO > 0 && SBO <= 1 ) { + else if (SBO > 0 && SBO <= 1) { SBO2 = pow( SBO, p_val9 ); CSBO2 = p_val9 * pow( SBO, p_val9 - 1 ); } - else if( SBO > 1 && SBO < 2 ) { + else if (SBO > 1 && SBO < 2) { SBO2 = 2 - pow( 2-SBO, p_val9 ); CSBO2 = p_val9 * pow( 2 - SBO, p_val9 - 1 ); } @@ -184,7 +183,7 @@ void Valence_Angles( reax_system *system, control_params *control, end_pk = End_Index( pk, thb_intrs ); for( t = start_pk; t < end_pk; ++t ) - if( thb_intrs->select.three_body_list[t].thb == i ) { + if (thb_intrs->select.three_body_list[t].thb == i) { p_ijk = &(thb_intrs->select.three_body_list[num_thb_intrs] ); p_kji = &(thb_intrs->select.three_body_list[t]); @@ -221,20 +220,20 @@ void Valence_Angles( reax_system *system, control_params *control, p_ijk->theta = theta; sin_theta = sin( theta ); - if( sin_theta < 1.0e-5 ) + if (sin_theta < 1.0e-5) sin_theta = 1.0e-5; ++num_thb_intrs; - if( (j < system->n) && (BOA_jk > 0.0) && + if ((j < system->n) && (BOA_jk > 0.0) && (bo_ij->BO > control->thb_cut) && (bo_jk->BO > control->thb_cut) && (bo_ij->BO * bo_jk->BO > control->thb_cutsq) ) { thbh = &( system->reax_param.thbp[ type_i ][ type_j ][ type_k ] ); for( cnt = 0; cnt < thbh->cnt; ++cnt ) { - if( fabs(thbh->prm[cnt].p_val1) > 0.001 ) { + if (fabs(thbh->prm[cnt].p_val1) > 0.001) { thbp = &( thbh->prm[cnt] ); /* ANGLE ENERGY */ @@ -264,7 +263,7 @@ void Valence_Angles( reax_system *system, control_params *control, theta_0 = DEG2RAD( theta_0 ); expval2theta = exp( -p_val2 * SQR(theta_0 - theta) ); - if( p_val1 >= 0 ) + if (p_val1 >= 0) expval12theta = p_val1 * (1.0 - expval2theta); else // To avoid linear Me-H-Me angles (6/6/06) expval12theta = p_val1 * -expval2theta; @@ -355,12 +354,11 @@ void Valence_Angles( reax_system *system, control_params *control, bo_jt->Cdbopi2 += CEval5; } - if( control->virial == 0 ) { + if (control->virial == 0) { rvec_ScaledAdd( workspace->f[i], CEval8, p_ijk->dcos_di ); rvec_ScaledAdd( workspace->f[j], CEval8, p_ijk->dcos_dj ); rvec_ScaledAdd( workspace->f[k], CEval8, p_ijk->dcos_dk ); - } - else { + } else { rvec_Scale( force, CEval8, p_ijk->dcos_di ); rvec_Add( workspace->f[i], force ); rvec_iMultiply( ext_press, pbond_ij->rel_box, force ); @@ -375,7 +373,7 @@ void Valence_Angles( reax_system *system, control_params *control, } /* tally into per-atom virials */ - if( system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { + if (system->pair_ptr->vflag_atom || system->pair_ptr->evflag) { /* Acquire vectors */ rvec_ScaledSum( delij, 1., system->my_atoms[i].x, @@ -389,9 +387,9 @@ void Valence_Angles( reax_system *system, control_params *control, eng_tmp = e_ang + e_pen + e_coa; - if( system->pair_ptr->evflag) + if (system->pair_ptr->evflag) system->pair_ptr->ev_tally(j,j,system->N,1,eng_tmp,0.0,0.0,0.0,0.0,0.0); - if( system->pair_ptr->vflag_atom) + if (system->pair_ptr->vflag_atom) system->pair_ptr->v_tally3(i,j,k,fi_tmp,fk_tmp,delij,delkj); } } @@ -404,9 +402,9 @@ void Valence_Angles( reax_system *system, control_params *control, } } - if( num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE ) { + if (num_thb_intrs >= thb_intrs->num_intrs * DANGER_ZONE) { workspace->realloc.num_3body = num_thb_intrs; - if( num_thb_intrs > thb_intrs->num_intrs ) { + if (num_thb_intrs > thb_intrs->num_intrs) { fprintf( stderr, "step%d-ran out of space on angle_list: top=%d, max=%d", data->step, num_thb_intrs, thb_intrs->num_intrs ); MPI_Abort( MPI_COMM_WORLD, INSUFFICIENT_MEMORY ); diff --git a/src/USER-REAXC/reaxc_vector.cpp b/src/USER-REAXC/reaxc_vector.cpp index 977b17a6dc..b54d329ce9 100644 --- a/src/USER-REAXC/reaxc_vector.cpp +++ b/src/USER-REAXC/reaxc_vector.cpp @@ -105,7 +105,7 @@ void rtensor_MatVec( rvec ret, rtensor m, rvec v ) int i; rvec temp; - if( ret == v ) + if (ret == v) { for( i = 0; i < 3; ++i ) temp[i] = m[i][0] * v[0] + m[i][1] * v[1] + m[i][2] * v[2]; diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp index c2690dc864..5c3189fc31 100644 --- a/src/USER-SMTBQ/pair_smtbq.cpp +++ b/src/USER-SMTBQ/pair_smtbq.cpp @@ -42,6 +42,7 @@ #include #include #include +#include #include "pair_smtbq.h" #include "atom.h" #include "comm.h" @@ -122,7 +123,6 @@ PairSMTBQ::PairSMTBQ(LAMMPS *lmp) : Pair(lmp) sbcov = NULL; coord = NULL; sbmet = NULL; - chimet = NULL; ecov = NULL; potmad = NULL; @@ -187,6 +187,16 @@ PairSMTBQ::~PairSMTBQ() memory->destroy(potqn); memory->destroy(dpotqn); + memory->destroy(fafbOxOxSurf); + memory->destroy(dfafbOxOxSurf); + memory->destroy(fafbTiOxSurf); + memory->destroy(dfafbTiOxSurf); + + memory->destroy(fafbOxOxBB); + memory->destroy(dfafbOxOxBB); + memory->destroy(fafbTiOxBB); + memory->destroy(dfafbTiOxBB); + memory->destroy(ecov); memory->destroy(sbcov); memory->destroy(coord); @@ -199,7 +209,6 @@ PairSMTBQ::~PairSMTBQ() memory->destroy(potmad); memory->destroy(potself); memory->destroy(potcov); - memory->destroy(chimet); memory->destroy(nvsm); memory->destroy(vsm);; @@ -242,7 +251,7 @@ void PairSMTBQ::allocate() global settings ------------------------------------------------------------------------- */ -void PairSMTBQ::settings(int narg, char **/*arg*/) +void PairSMTBQ::settings(int narg, char ** /* arg */) { if (narg > 0) error->all(FLERR,"Illegal pair_style command"); } @@ -394,7 +403,13 @@ void PairSMTBQ::read_file(char *file) verbose = 1; verbose = 0; - // open file on all processors + coordOxBB = 0.0; + coordOxBulk = 0.0; + coordOxSurf = 0.0; + ROxBB = 0.0; + ROxSurf = 0.0; + + // open file on all processors FILE *fp; fp = force->open_potential(file); if ( fp == NULL ) { @@ -444,14 +459,12 @@ void PairSMTBQ::read_file(char *file) // load up parameter settings and error check their values - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + nparams = maxparam = num_atom_types; + params = (Param *) memory->create(params,maxparam*sizeof(Param), "pair:params"); - maxintparam += m; - intparams = (Intparam *) memory->srealloc(intparams,(maxintparam+1)*sizeof(Intparam), + maxintparam = m; + intparams = (Intparam *) memory->create(intparams,(maxintparam+1)*sizeof(Intparam), "pair:intparams"); - } for (i=0; i < num_atom_types; i++) params[i].nom = (char*) malloc(sizeof(char)*3); @@ -828,7 +841,8 @@ void PairSMTBQ::read_file(char *file) } //A adapter au STO - ncov = min((params[0].sto)*(params[0].n0),(params[1].sto)*(params[1].n0)); + for (i=1,ncov=params[0].sto*params[0].n0; i < nparams; ++i) + ncov = min(ncov,(params[1].sto)*(params[1].n0)); if (verbose) printf (" Parametre ncov = %f\n",ncov); if (verbose) printf (" ********************************************* \n"); @@ -859,7 +873,6 @@ void PairSMTBQ::compute(int eflag, int vflag) memory->destroy(sbcov); memory->destroy(coord); memory->destroy(sbmet); - memory->destroy(chimet); memory->destroy(flag_QEq); memory->destroy(qf); memory->destroy(q1); @@ -875,7 +888,6 @@ void PairSMTBQ::compute(int eflag, int vflag) memory->create(sbcov,nmax,"pair:sbcov"); memory->create(coord,nmax,"pair:coord"); memory->create(sbmet,nmax,"pair:sbmet"); - memory->create(chimet,nmax,"pair:chimet"); memory->create(flag_QEq,nmax,"pair:flag_QEq"); memory->create(qf,nmax,"pair:qf"); memory->create(q1,nmax,"pair:q1"); @@ -1312,10 +1324,7 @@ void PairSMTBQ::tabqeq() memory->create(sbcov,nmax,"pair:sbcov"); memory->create(coord,nmax,"pair:coord"); memory->create(sbmet,nmax,"pair:sbmet"); - memory->create(chimet,nmax,"pair:chimet"); - // memory->create(nvsm,nmax,"pair:nvsm"); - // memory->create(vsm,nmax,nmax,"pair:vsm"); memory->create(flag_QEq,nmax,"pair:flag_QEq"); memory->create(qf,nmax,"pair:qf"); @@ -2529,10 +2538,10 @@ void PairSMTBQ::Charge() // --------------------------- - double enegtotall[nteam+1],enegchkall[nteam+1],enegmaxall[nteam+1],qtota[nteam+1],qtotc[nteam+1]; - double qtotcll[nteam+1],qtotall[nteam+1]; - double sigmaa[nteam+1],sigmac[nteam+1],sigmaall[nteam+1],sigmacll[nteam+1]; - int end[nteam+1], nQEq[nteam+1],nQEqc[nteam+1],nQEqa[nteam+1]; + std::vector enegtotall(nteam+1),enegchkall(nteam+1),enegmaxall(nteam+1); + std::vector qtotcll(nteam+1),qtotall(nteam+1),qtota(nteam+1),qtotc(nteam+1); + std::vector sigmaa(nteam+1),sigmac(nteam+1),sigmaall(nteam+1),sigmacll(nteam+1); + std::vector end(nteam+1), nQEq(nteam+1),nQEqc(nteam+1),nQEqa(nteam+1); iloop = 0; @@ -2543,9 +2552,7 @@ void PairSMTBQ::Charge() dtq = 0.0006; // 0.0006 dtq2 = 0.5*dtq*dtq/qmass; - double enegchk[nteam+1]; - double enegtot[nteam+1]; - double enegmax[nteam+1]; + std::vector enegchk(nteam+1),enegtot(nteam+1),enegmax(nteam+1); @@ -2570,12 +2577,12 @@ void PairSMTBQ::Charge() if (itype == 0) { qtota[gp] += q[i]; nQEqa[gp] += 1; } } - MPI_Allreduce(nQEq,nQEqall,nteam+1,MPI_INT,MPI_SUM,world); - MPI_Allreduce(nQEqc,nQEqcall,nteam+1,MPI_INT,MPI_SUM,world); - MPI_Allreduce(nQEqa,nQEqaall,nteam+1,MPI_INT,MPI_SUM,world); + MPI_Allreduce(nQEq.data(),nQEqall,nteam+1,MPI_INT,MPI_SUM,world); + MPI_Allreduce(nQEqc.data(),nQEqcall,nteam+1,MPI_INT,MPI_SUM,world); + MPI_Allreduce(nQEqa.data(),nQEqaall,nteam+1,MPI_INT,MPI_SUM,world); - MPI_Allreduce(qtotc,qtotcll,nteam+1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(qtota,qtotall,nteam+1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(qtotc.data(),qtotcll.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(qtota.data(),qtotall.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&qtot,&qtotll,1,MPI_DOUBLE,MPI_SUM,world); @@ -2667,7 +2674,8 @@ void PairSMTBQ::Charge() gp = flag_QEq[i]; qf[i] = 0.0; - qf[i] = potself[i]+potmad[i]+potcov[i]+chimet[i] ; + // AK: chimet is not set anywhere + qf[i] = potself[i]+potmad[i]+potcov[i]; // +chimet[i]; Transf[gp] += qf[i]; } @@ -2694,8 +2702,8 @@ void PairSMTBQ::Charge() } // Boucle local - MPI_Allreduce(enegchk,enegchkall,nteam+1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(enegmax,enegmaxall,nteam+1,MPI_DOUBLE,MPI_MAX,world); + MPI_Allreduce(enegchk.data(),enegchkall.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(enegmax.data(),enegmaxall.data(),nteam+1,MPI_DOUBLE,MPI_MAX,world); for (gp = 0; gp < nteam+1; gp++) { @@ -2783,8 +2791,8 @@ void PairSMTBQ::Charge() if (itype == 1) sigmac[gp] += (q[i]-TransfAll[gp+cluster])*(q[i]-TransfAll[gp+cluster]); } - MPI_Allreduce(sigmaa,sigmaall,nteam+1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(sigmac,sigmacll,nteam+1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(sigmaa.data(),sigmaall.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(sigmac.data(),sigmacll.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world); for (gp = 1; gp < nteam+1; gp++) { sigmaall[gp] = sqrt(sigmaall[gp]/static_cast(nQEqaall[gp])) ; @@ -2886,11 +2894,12 @@ void PairSMTBQ::groupSurface_QEq() void PairSMTBQ::groupQEqAllParallel_QEq() { int ii,i,jj,j,kk,k,itype,jtype,ktype,jnum,m,gp,zz,z,kgp; - int iproc,team_elt[10][nproc],team_QEq[10][nproc][5]; + int iproc; // ,team_elt[10][nproc],team_QEq[10][nproc][5]; + int **team_elt,***team_QEq; int *ilist,*jlist,*numneigh,**firstneigh,ngp,igp; double delr[3],xtmp,ytmp,ztmp,rsq; int **flag_gp, *nelt, **tab_gp; - int QEq,QEqall[nproc]; + int QEq,*QEqall; double **x = atom->x; int *type = atom->type; @@ -2918,6 +2927,9 @@ void PairSMTBQ::groupQEqAllParallel_QEq() memory->create(nelt,nall,"pair:nelt"); memory->create(tab_gp,10,nall,"pair:flag_gp"); + memory->create(team_elt,10,nproc,"pair:team_elt"); + memory->create(team_QEq,10,nproc,5,"pair:team_QEq"); + memory->create(QEqall,nproc,"pair:QEqall"); for (i = 0; i < nall ; i++) { flag_QEq[i] = 0; } for (i = 0; i < 10*nproc; i++) { @@ -2993,6 +3005,9 @@ void PairSMTBQ::groupQEqAllParallel_QEq() memory->destroy(tab_gp); memory->destroy(nelt); + memory->destroy(team_elt); + memory->destroy(team_QEq); + memory->destroy(QEqall); return; } // ::::::::::::::::::::::::::::::::::::::::::::::::::::::: @@ -3330,6 +3345,9 @@ void PairSMTBQ::groupQEqAllParallel_QEq() memory->destroy(tab_gp); memory->destroy(nelt); + memory->destroy(team_elt); + memory->destroy(team_QEq); + memory->destroy(QEqall); } /* ---------------------------------------------------------------------- */ @@ -3337,7 +3355,8 @@ void PairSMTBQ::groupQEqAllParallel_QEq() void PairSMTBQ::Init_charge(int * /*nQEq*/, int * /*nQEqa*/, int * /*nQEqc*/) { int ii,i,gp,itype; - int *ilist,test[nteam],init[nteam]; + int *ilist; + std::vector test(cluster),init(cluster); double bound,tot,totll; int inum = list->inum; @@ -3367,7 +3386,8 @@ void PairSMTBQ::Init_charge(int * /*nQEq*/, int * /*nQEqa*/, int * /*nQEqc*/) } } - MPI_Allreduce(test,init,nteam+1,MPI_INT,MPI_SUM,world); + // TODO + MPI_Allreduce(test.data(),init.data(),cluster,MPI_INT,MPI_SUM,world); // On fait que sur les atomes hybrides!!! // ---------------------------------------- diff --git a/src/USER-SMTBQ/pair_smtbq.h b/src/USER-SMTBQ/pair_smtbq.h index ac8ed70ac0..05e4b67242 100644 --- a/src/USER-SMTBQ/pair_smtbq.h +++ b/src/USER-SMTBQ/pair_smtbq.h @@ -90,7 +90,7 @@ protected: double coordOxBulk,coordOxSurf,ROxSurf,coordOxBB,ROxBB; // Covalent interaction - double *ecov, *potmad, *potself, *potcov, *chimet; + double *ecov, *potmad, *potself, *potcov; //, *chimet; double **tabsmb,**dtabsmb, **tabsmr, **dtabsmr, *sbcov, *sbmet; double ncov; diff --git a/src/USER-UEF/uef_utils.h b/src/USER-UEF/uef_utils.h index 0a1cfcc9b2..5936d4f6bd 100644 --- a/src/USER-UEF/uef_utils.h +++ b/src/USER-UEF/uef_utils.h @@ -103,7 +103,6 @@ bool mat_same(T x1[3][3], T x2[3][3]) template void transpose(T m[3][3]) { - T t[3][3]; for (int k=0;k<3;k++) for (int j=k+1;j<3;j++) { T x = m[k][j]; diff --git a/src/USER-YAFF/README b/src/USER-YAFF/README new file mode 100644 index 0000000000..4fabe67390 --- /dev/null +++ b/src/USER-YAFF/README @@ -0,0 +1,8 @@ +This package implements the styles that are needed to use typical force fields +generated by QuickFF for the simulation of metal-organic frameworks. The +QuickFF methodology is detailed in following papers: + Vanduyfhuys et al., J. Comput. Chem., 36 (13), 1015-1027 (2015) http://dx.doi.org/10.1002/jcc.23877 + Vanduyfhuys et al., J. Comput. Chem., 39 (16), 999-1011 (2018) http://dx.doi.org/10.1002/jcc.25173 +The corresponding software package can be found on http://molmod.github.io/QuickFF + + diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp new file mode 100644 index 0000000000..6333c2f035 --- /dev/null +++ b/src/USER-YAFF/angle_cross.cpp @@ -0,0 +1,344 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Steven Vandenbrande +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "angle_cross.h" +#include "atom.h" +#include "neighbor.h" +#include "domain.h" +#include "comm.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +AngleCross::AngleCross(LAMMPS *lmp) : Angle(lmp) {} + +/* ---------------------------------------------------------------------- */ + +AngleCross::~AngleCross() +{ + if (copymode) return; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(kss); + memory->destroy(kbs0); + memory->destroy(kbs1); + memory->destroy(r00); + memory->destroy(r01); + memory->destroy(theta0); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleCross::compute(int eflag, int vflag) +{ + int i1,i2,i3,n,type; + double delx1,dely1,delz1,delx2,dely2,delz2; + double eangle,f1[3],f3[3]; + double dtheta; + double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22; + double rsq1,rsq2,r1,r2,c,s,b1,b2; + double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22; + + eangle = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + double **x = atom->x; + double **f = atom->f; + int **anglelist = neighbor->anglelist; + int nanglelist = neighbor->nanglelist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + for (n = 0; n < nanglelist; n++) { + i1 = anglelist[n][0]; + i2 = anglelist[n][1]; + i3 = anglelist[n][2]; + type = anglelist[n][3]; + + // 1st bond + + delx1 = x[i1][0] - x[i2][0]; + dely1 = x[i1][1] - x[i2][1]; + delz1 = x[i1][2] - x[i2][2]; + + rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + r1 = sqrt(rsq1); + + // 2nd bond + + delx2 = x[i3][0] - x[i2][0]; + dely2 = x[i3][1] - x[i2][1]; + delz2 = x[i3][2] - x[i2][2]; + + rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + r2 = sqrt(rsq2); + + // angle (cos and sin) + + c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + // force & energy for bond-bond term + dr1 = r1 - r00[type]; + dr2 = r2 - r01[type]; + tk1 = kss[type] * dr1; + tk2 = kss[type] * dr2; + + f1[0] = -delx1*tk2/r1; + f1[1] = -dely1*tk2/r1; + f1[2] = -delz1*tk2/r1; + + f3[0] = -delx2*tk1/r2; + f3[1] = -dely2*tk1/r2; + f3[2] = -delz2*tk1/r2; + + if (eflag) eangle = kss[type]*dr1*dr2; + + // force & energy for bond-angle term + dtheta = acos(c) - theta0[type]; + + aa1 = s * dr1 * kbs0[type]; + aa2 = s * dr2 * kbs1[type]; + + aa11 = aa1 * c / rsq1; + aa12 = -aa1 / (r1 * r2); + aa21 = aa2 * c / rsq1; + aa22 = -aa2 / (r1 * r2); + + vx11 = (aa11 * delx1) + (aa12 * delx2); + vx12 = (aa21 * delx1) + (aa22 * delx2); + vy11 = (aa11 * dely1) + (aa12 * dely2); + vy12 = (aa21 * dely1) + (aa22 * dely2); + vz11 = (aa11 * delz1) + (aa12 * delz2); + vz12 = (aa21 * delz1) + (aa22 * delz2); + + aa11 = aa1 * c / rsq2; + aa21 = aa2 * c / rsq2; + + vx21 = (aa11 * delx2) + (aa12 * delx1); + vx22 = (aa21 * delx2) + (aa22 * delx1); + vy21 = (aa11 * dely2) + (aa12 * dely1); + vy22 = (aa21 * dely2) + (aa22 * dely1); + vz21 = (aa11 * delz2) + (aa12 * delz1); + vz22 = (aa21 * delz2) + (aa22 * delz1); + + b1 = kbs0[type] * dtheta / r1; + b2 = kbs1[type] * dtheta / r2; + + f1[0] -= vx11 + b1*delx1 + vx12; + f1[1] -= vy11 + b1*dely1 + vy12; + f1[2] -= vz11 + b1*delz1 + vz12; + + f3[0] -= vx21 + b2*delx2 + vx22; + f3[1] -= vy21 + b2*dely2 + vy22; + f3[2] -= vz21 + b2*delz2 + vz22; + + if (eflag) eangle += kbs0[type]*dr1*dtheta + kbs1[type]*dr2*dtheta; + + // apply force to each of 3 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= f1[0] + f3[0]; + f[i2][1] -= f1[1] + f3[1]; + f[i2][2] -= f1[2] + f3[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, + delx1,dely1,delz1,delx2,dely2,delz2); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleCross::allocate() +{ + allocated = 1; + int n = atom->nangletypes; + + memory->create(kss,n+1,"angle:kss"); + memory->create(kbs0,n+1,"angle:kbs0"); + memory->create(kbs1,n+1,"angle:kbs1"); + memory->create(r00,n+1,"angle:r00"); + memory->create(r01,n+1,"angle:r01"); + memory->create(theta0,n+1,"angle:theta0"); + memory->create(setflag,n+1,"angle:setflag"); + + for (int i = 1; i <= n; i++) + setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs +------------------------------------------------------------------------- */ + +void AngleCross::coeff(int narg, char **arg) +{ + if (narg != 7) error->all(FLERR,"Incorrect args for angle coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi); + + int count = 0; + + double kss_one = force->numeric(FLERR,arg[1]); + double kbs0_one = force->numeric(FLERR,arg[2]); + double kbs1_one = force->numeric(FLERR,arg[3]); + double r0_one = force->numeric(FLERR,arg[4]); + double r1_one = force->numeric(FLERR,arg[5]); + double theta0_one = force->numeric(FLERR,arg[6]); + + for (int i = ilo; i <= ihi; i++) { + kss[i] = kss_one; + kbs0[i] = kbs0_one; + kbs1[i] = kbs1_one; + r00[i] = r0_one; + r01[i] = r1_one; + // Convert theta0 from degrees to radians + theta0[i] = theta0_one*MY_PI/180.0; + setflag[i] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); +} + +/* ---------------------------------------------------------------------- */ + +double AngleCross::equilibrium_angle(int i) +{ + return theta0[i]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void AngleCross::write_restart(FILE *fp) +{ + fwrite(&kss[1],sizeof(double),atom->nangletypes,fp); + fwrite(&kbs0[1],sizeof(double),atom->nangletypes,fp); + fwrite(&kbs1[1],sizeof(double),atom->nangletypes,fp); + fwrite(&r00[1],sizeof(double),atom->nangletypes,fp); + fwrite(&r01[1],sizeof(double),atom->nangletypes,fp); + fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void AngleCross::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&kss[1],sizeof(double),atom->nangletypes,fp); + fread(&kbs0[1],sizeof(double),atom->nangletypes,fp); + fread(&kbs1[1],sizeof(double),atom->nangletypes,fp); + fread(&r00[1],sizeof(double),atom->nangletypes,fp); + fread(&r01[1],sizeof(double),atom->nangletypes,fp); + fread(&theta0[1],sizeof(double),atom->nangletypes,fp); + } + + MPI_Bcast(&kss[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&kbs0[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&kbs1[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&r00[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&r01[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); + + for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void AngleCross::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nangletypes; i++) + fprintf(fp,"%d %g %g %g %g %g %g\n", + i,kss[i],kbs0[i],kbs1[i],r00[i],r01[i],theta0[i]/MY_PI*180.0); +} + +/* ---------------------------------------------------------------------- */ + +double AngleCross::single(int type, int i1, int i2, int i3) +{ + double **x = atom->x; + + double delx1 = x[i1][0] - x[i2][0]; + double dely1 = x[i1][1] - x[i2][1]; + double delz1 = x[i1][2] - x[i2][2]; + domain->minimum_image(delx1,dely1,delz1); + double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + + double delx2 = x[i3][0] - x[i2][0]; + double dely2 = x[i3][1] - x[i2][1]; + double delz2 = x[i3][2] - x[i2][2]; + domain->minimum_image(delx2,dely2,delz2); + double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + + double c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + double s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + double dtheta = acos(c) - theta0[type]; + double dr1 = r1 - r00[type]; + double dr2 = r2 - r01[type]; + double energy = kss[type]*dr1*dr2+kbs0[type]*dr1*dtheta + kbs1[type]*dr2*dtheta; + return energy; +} diff --git a/src/USER-YAFF/angle_cross.h b/src/USER-YAFF/angle_cross.h new file mode 100644 index 0000000000..7709c10414 --- /dev/null +++ b/src/USER-YAFF/angle_cross.h @@ -0,0 +1,57 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ANGLE_CLASS + +AngleStyle(cross,AngleCross) + +#else + +#ifndef LMP_ANGLE_CROSS_H +#define LMP_ANGLE_CROSS_H + +#include +#include "angle.h" + +namespace LAMMPS_NS { + +class AngleCross : public Angle { + public: + AngleCross(class LAMMPS *); + virtual ~AngleCross(); + virtual void compute(int, int); + void coeff(int, char **); + double equilibrium_angle(int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_data(FILE *); + double single(int, int, int, int); + + protected: + double *kss,*kbs0,*kbs1,*r00,*r01,*theta0; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp new file mode 100644 index 0000000000..4e44f10408 --- /dev/null +++ b/src/USER-YAFF/angle_mm3.cpp @@ -0,0 +1,286 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Steven Vandenbrande +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "angle_mm3.h" +#include "atom.h" +#include "neighbor.h" +#include "domain.h" +#include "comm.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +AngleMM3::AngleMM3(LAMMPS *lmp) : Angle(lmp) {} + +/* ---------------------------------------------------------------------- */ + +AngleMM3::~AngleMM3() +{ + if (copymode) return; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(theta0); + memory->destroy(k2); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleMM3::compute(int eflag, int vflag) +{ + int i1,i2,i3,n,type; + double delx1,dely1,delz1,delx2,dely2,delz2; + double eangle,f1[3],f3[3]; + double dtheta,dtheta2,dtheta3,dtheta4,de_angle; + double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; + + eangle = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + double **x = atom->x; + double **f = atom->f; + int **anglelist = neighbor->anglelist; + int nanglelist = neighbor->nanglelist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + for (n = 0; n < nanglelist; n++) { + i1 = anglelist[n][0]; + i2 = anglelist[n][1]; + i3 = anglelist[n][2]; + type = anglelist[n][3]; + + // 1st bond + + delx1 = x[i1][0] - x[i2][0]; + dely1 = x[i1][1] - x[i2][1]; + delz1 = x[i1][2] - x[i2][2]; + + rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + r1 = sqrt(rsq1); + + // 2nd bond + + delx2 = x[i3][0] - x[i2][0]; + dely2 = x[i3][1] - x[i2][1]; + delz2 = x[i3][2] - x[i2][2]; + + rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + r2 = sqrt(rsq2); + + // angle (cos and sin) + + c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + // force & energy for angle term + + dtheta = acos(c) - theta0[type]; + dtheta2 = dtheta*dtheta; + dtheta3 = dtheta2*dtheta; + dtheta4 = dtheta3*dtheta; + // MM3 angle term, taking into account that dtheta is expressed in rad + de_angle = 2.0*k2[type]*dtheta*(1.0-1.203211*dtheta+0.367674*dtheta2-0.3239159*dtheta3+0.711270*dtheta4); + + a = -de_angle*s; + a11 = a*c / rsq1; + a12 = -a / (r1*r2); + a22 = a*c / rsq2; + + f1[0] = a11*delx1 + a12*delx2; + f1[1] = a11*dely1 + a12*dely2; + f1[2] = a11*delz1 + a12*delz2; + + f3[0] = a22*delx2 + a12*delx1; + f3[1] = a22*dely2 + a12*dely1; + f3[2] = a22*delz2 + a12*delz1; + // MM3 angle term, taking into account that dtheta is expressed in rad + if (eflag) eangle = k2[type]*dtheta2*(1.0-0.802141*dtheta+0.183837*dtheta2-0.131664*dtheta3+0.237090*dtheta4); + + // apply force to each of 3 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= f1[0] + f3[0]; + f[i2][1] -= f1[1] + f3[1]; + f[i2][2] -= f1[2] + f3[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, + delx1,dely1,delz1,delx2,dely2,delz2); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleMM3::allocate() +{ + allocated = 1; + int n = atom->nangletypes; + + memory->create(setflag,n+1,"angle:setflag"); + memory->create(k2,n+1,"angle:k2"); + memory->create(theta0,n+1,"angle:theta0"); + for (int i = 1; i <= n; i++) + setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs + else -> Angle coeffs +------------------------------------------------------------------------- */ + +void AngleMM3::coeff(int narg, char **arg) +{ + if (narg != 3) error->all(FLERR,"Incorrect args for angle coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi); + + int count = 0; + + double k2_one = force->numeric(FLERR,arg[1]); + double theta0_one = force->numeric(FLERR,arg[2]); + + // convert theta0 from degrees to radians + + for (int i = ilo; i <= ihi; i++) { + k2[i] = k2_one; + theta0[i] = theta0_one/180.0 * MY_PI; + setflag[i] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); + +} + +/* ---------------------------------------------------------------------- */ + +double AngleMM3::equilibrium_angle(int i) +{ + return theta0[i]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void AngleMM3::write_restart(FILE *fp) +{ + fwrite(&k2[1],sizeof(double),atom->nangletypes,fp); + fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void AngleMM3::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&k2[1],sizeof(double),atom->nangletypes,fp); + fread(&theta0[1],sizeof(double),atom->nangletypes,fp); + } + + MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); + + for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void AngleMM3::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nangletypes; i++) + fprintf(fp,"%d %g %g\n", + i,k2[i],theta0[i]/MY_PI*180.0); +} + +/* ---------------------------------------------------------------------- */ + +double AngleMM3::single(int type, int i1, int i2, int i3) +{ + double **x = atom->x; + + double delx1 = x[i1][0] - x[i2][0]; + double dely1 = x[i1][1] - x[i2][1]; + double delz1 = x[i1][2] - x[i2][2]; + domain->minimum_image(delx1,dely1,delz1); + double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + + double delx2 = x[i3][0] - x[i2][0]; + double dely2 = x[i3][1] - x[i2][1]; + double delz2 = x[i3][2] - x[i2][2]; + domain->minimum_image(delx2,dely2,delz2); + double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + + double c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + double s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + double dtheta = acos(c) - theta0[type]; + double dtheta2 = dtheta*dtheta; + double dtheta3 = dtheta2*dtheta; + double dtheta4 = dtheta3*dtheta; + + double energy = k2[type]*dtheta2*(1.0-0.802141*dtheta+0.183837*dtheta2-0.131664*dtheta3+0.237090*dtheta4); + + return energy; +} diff --git a/src/USER-YAFF/angle_mm3.h b/src/USER-YAFF/angle_mm3.h new file mode 100644 index 0000000000..2d19b4d1b4 --- /dev/null +++ b/src/USER-YAFF/angle_mm3.h @@ -0,0 +1,57 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ANGLE_CLASS + +AngleStyle(mm3,AngleMM3) + +#else + +#ifndef LMP_ANGLE_MM3_H +#define LMP_ANGLE_MM3_H + +#include +#include "angle.h" + +namespace LAMMPS_NS { + +class AngleMM3 : public Angle { + public: + AngleMM3(class LAMMPS *); + virtual ~AngleMM3(); + virtual void compute(int, int); + void coeff(int, char **); + double equilibrium_angle(int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_data(FILE *); + double single(int, int, int, int); + + protected: + double *theta0,*k2; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp new file mode 100644 index 0000000000..1c464ff895 --- /dev/null +++ b/src/USER-YAFF/bond_mm3.cpp @@ -0,0 +1,221 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Steven Vandenbrande +------------------------------------------------------------------------- */ + +#include +#include +#include "bond_mm3.h" +#include "atom.h" +#include "neighbor.h" +#include "domain.h" +#include "comm.h" +#include "force.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +BondMM3::BondMM3(LAMMPS *lmp) : Bond(lmp) {} + +/* ---------------------------------------------------------------------- */ + +BondMM3::~BondMM3() +{ + if (copymode) return; + + if (allocated) { + memory->destroy(setflag); + memory->destroy(r0); + memory->destroy(k2); + } +} + +/* ---------------------------------------------------------------------- */ + +void BondMM3::compute(int eflag, int vflag) +{ + int i1,i2,n,type; + double delx,dely,delz,ebond,fbond; + double rsq,r,dr,dr2,de_bond,K3,K4; + + ebond = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + double **x = atom->x; + double **f = atom->f; + int **bondlist = neighbor->bondlist; + int nbondlist = neighbor->nbondlist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + /* + E = K(r-r0)^2 [1-2.55*(r-r0)+(7/12)*2.55^(2)*(r-r0)^2] + with -2.55 in angstrom^(-1) and (7/12)*2.55^(2) in angstrom^(-2) + These prefactors are converted here to the correct units + */ + K3 = -2.55/force->angstrom; + K4 = 7.0/12.0*2.55*2.55/force->angstrom/force->angstrom; + + for (n = 0; n < nbondlist; n++) { + i1 = bondlist[n][0]; + i2 = bondlist[n][1]; + type = bondlist[n][2]; + + delx = x[i1][0] - x[i2][0]; + dely = x[i1][1] - x[i2][1]; + delz = x[i1][2] - x[i2][2]; + + rsq = delx*delx + dely*dely + delz*delz; + r = sqrt(rsq); + dr = r - r0[type]; + dr2 = dr*dr; + + // force & energy + + de_bond = 2.0*k2[type]*dr*(1.0 + 1.5*K3*dr + 2.0*K4*dr2); + if (r > 0.0) fbond = -de_bond/r; + else fbond = 0.0; + + if (eflag) ebond = k2[type]*dr2*(1.0+K3*dr+K4*dr2); + + // apply force to each of 2 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += delx*fbond; + f[i1][1] += dely*fbond; + f[i1][2] += delz*fbond; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= delx*fbond; + f[i2][1] -= dely*fbond; + f[i2][2] -= delz*fbond; + } + + if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz); + } +} + +/* ---------------------------------------------------------------------- */ + +void BondMM3::allocate() +{ + allocated = 1; + int n = atom->nbondtypes; + + memory->create(r0,n+1,"bond:r0"); + memory->create(k2,n+1,"bond:k2"); + + memory->create(setflag,n+1,"bond:setflag"); + for (int i = 1; i <= n; i++) setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs from one line in input script or data file +------------------------------------------------------------------------- */ + +void BondMM3::coeff(int narg, char **arg) +{ + if (narg != 3) error->all(FLERR,"Incorrect args for bond coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi); + + double k2_one = force->numeric(FLERR,arg[1]); + double r0_one = force->numeric(FLERR,arg[2]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + k2[i] = k2_one; + r0[i] = r0_one; + setflag[i] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients"); +} + +/* ---------------------------------------------------------------------- + return an equilbrium bond length +------------------------------------------------------------------------- */ + +double BondMM3::equilibrium_distance(int i) +{ + return r0[i]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void BondMM3::write_restart(FILE *fp) +{ + fwrite(&k2[1],sizeof(double),atom->nbondtypes,fp); + fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void BondMM3::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&k2[1],sizeof(double),atom->nbondtypes,fp); + fread(&r0[1],sizeof(double),atom->nbondtypes,fp); + } + MPI_Bcast(&k2[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); + + for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void BondMM3::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nbondtypes; i++) + fprintf(fp,"%d %g %g\n",i,k2[i],r0[i]); +} + +/* ---------------------------------------------------------------------- */ + +double BondMM3::single(int type, double rsq, + int /* i */, int /* j */, double &fforce) +{ + /* + E = K(r-r0)^2 [1-2.55*(r-r0)+(7/12)*2.55^(2)*(r-r0)^2] + with -2.55 in angstrom^(-1) and (7/12)*2.55^(2) in angstrom^(-2) + These prefactors are converted here to the correct units + */ + double K3 = -2.55/force->angstrom; + double K4 = 7.0/12.0*2.55*2.55/force->angstrom/force->angstrom; + double r = sqrt(rsq); + double dr = r - r0[type]; + double dr2 = dr*dr; + double de_bond = 2.0*k2[type]*dr*(1.0 + 1.5*K3*dr + 2.0*K4*dr2); + if (r > 0.0) fforce = -de_bond/r; + else fforce = 0.0; + return k2[type]*dr2*(1.0+K3*dr+K4*dr2); +} diff --git a/src/USER-YAFF/bond_mm3.h b/src/USER-YAFF/bond_mm3.h new file mode 100644 index 0000000000..9711d89529 --- /dev/null +++ b/src/USER-YAFF/bond_mm3.h @@ -0,0 +1,57 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef BOND_CLASS + +BondStyle(mm3,BondMM3) + +#else + +#ifndef LMP_BOND_MM3_H +#define LMP_BOND_MM3_H + +#include +#include "bond.h" + +namespace LAMMPS_NS { + +class BondMM3 : public Bond { + public: + BondMM3(class LAMMPS *); + virtual ~BondMM3(); + virtual void compute(int, int); + void coeff(int, char **); + double equilibrium_distance(int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_data(FILE *); + double single(int, double, int, int, double &); + + protected: + double *r0,*k2; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-YAFF/improper_distharm.cpp b/src/USER-YAFF/improper_distharm.cpp new file mode 100644 index 0000000000..9a54afed9a --- /dev/null +++ b/src/USER-YAFF/improper_distharm.cpp @@ -0,0 +1,269 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Steven Vandenbrande, heavily based on the + improper_distance code by Paolo Raiteri (Curtin University) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "improper_distharm.h" +#include "atom.h" +#include "comm.h" +#include "neighbor.h" +#include "domain.h" +#include "force.h" +#include "update.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define TOLERANCE 0.05 +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +ImproperDistHarm::ImproperDistHarm(LAMMPS *lmp) : Improper(lmp) {} + +/* ---------------------------------------------------------------------- */ + +ImproperDistHarm::~ImproperDistHarm() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(k); + memory->destroy(chi); + } +} + +/* ---------------------------------------------------------------------- */ + +void ImproperDistHarm::compute(int eflag, int vflag) +{ + int i1,i2,i3,i4,n,type; + double xab, yab, zab; // bond 1-2 + double xac, yac, zac; // bond 1-3 + double xad, yad, zad; // bond 1-4 + double xbc, ybc, zbc; // bond 2-3 + double xbd, ybd, zbd; // bond 2-4 + double xcd, ycd, zcd; // bond 3-4 + double xna, yna, zna, rna; // normal + double da; + + double eimproper,f1[3],f2[3],f3[3],f4[3]; + double domega,a; + + eimproper = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + double **x = atom->x; + double **f = atom->f; + int **improperlist = neighbor->improperlist; + int nimproperlist = neighbor->nimproperlist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + for (n = 0; n < nimproperlist; n++) { + i1 = improperlist[n][0]; + i2 = improperlist[n][1]; + i3 = improperlist[n][2]; + i4 = improperlist[n][3]; + type = improperlist[n][4]; + + // geometry of 4-body + // 4 is the central atom + // 1-2-3 are ment to be equivalent + // I need the bonds between 2-3 and 3-4 to get the plane normal + // Then I need the bond 1-4 to project it onto the normal to the plane + + // bond 1->2 + xab = x[i2][0] - x[i1][0]; + yab = x[i2][1] - x[i1][1]; + zab = x[i2][2] - x[i1][2]; + domain->minimum_image(xab,yab,zab); + + // bond 1->3 + xac = x[i3][0] - x[i1][0]; + yac = x[i3][1] - x[i1][1]; + zac = x[i3][2] - x[i1][2]; + domain->minimum_image(xac,yac,zac); + + // bond 1->4 + xad = x[i4][0] - x[i1][0]; + yad = x[i4][1] - x[i1][1]; + zad = x[i4][2] - x[i1][2]; + domain->minimum_image(xad,yad,zad); + + // bond 2-3 + xbc = x[i3][0] - x[i2][0]; + ybc = x[i3][1] - x[i2][1]; + zbc = x[i3][2] - x[i2][2]; + domain->minimum_image(xbc,ybc,zbc); + + // bond 2-4 + xbd = x[i4][0] - x[i2][0]; + ybd = x[i4][1] - x[i2][1]; + zbd = x[i4][2] - x[i2][2]; + domain->minimum_image(xbd,ybd,zbd); + + // bond 3-4 + xcd = x[i4][0] - x[i3][0]; + ycd = x[i4][1] - x[i3][1]; + zcd = x[i4][2] - x[i3][2]; + domain->minimum_image(xcd,ycd,zcd); + + xna = ybc*zcd - zbc*ycd; + yna = -(xbc*zcd - zbc*xcd); + zna = xbc*ycd - ybc*xcd; + rna = 1.0 / sqrt(xna*xna+yna*yna+zna*zna); + xna *= rna; + yna *= rna; + zna *= rna; + + da = -(xna*xad + yna*yad + zna*zad); + + + domega = k[type]*(da - chi[type])*(da - chi[type]); + a = 2.0* k[type]*(da - chi[type]); + + if (eflag) eimproper = domega; + + f1[0] = a*( -xna); + f1[1] = a*( -yna); + f1[2] = a*( -zna); + f4[0] = a*( xna); + f4[1] = a*( yna); + f4[2] = a*( zna); + + f2[0] = a*( yad*zcd - zad*ycd )*rna + a*da*rna*( yna*zcd - zna*ycd); + f2[1] = a*( zad*xcd - xad*zcd )*rna + a*da*rna*( zna*xcd - xna*zcd); + f2[2] = a*( xad*ycd - yad*xcd )*rna + a*da*rna*( xna*ycd - yna*xcd); + + f3[0] = - a*( yad*zcd - zad*ycd )*rna - a*da*rna*( yna*zcd - zna*ycd); + f3[1] = - a*( zad*xcd - xad*zcd )*rna - a*da*rna*( zna*xcd - xna*zcd); + f3[2] = - a*( xad*ycd - yad*xcd )*rna - a*da*rna*( xna*ycd - yna*xcd); + + f3[0] += -a*( yad*zbc - zad*ybc )*rna - a*da*rna*( yna*zbc - zna*ybc); + f3[1] += -a*( zad*xbc - xad*zbc )*rna - a*da*rna*( zna*xbc - xna*zbc); + f3[2] += -a*( xad*ybc - yad*xbc )*rna - a*da*rna*( xna*ybc - yna*xbc); + f4[0] += a*( yad*zbc - zad*ybc )*rna + a*da*rna*( yna*zbc - zna*ybc); + f4[1] += a*( zad*xbc - xad*zbc )*rna + a*da*rna*( zna*xbc - xna*zbc); + f4[2] += a*( xad*ybc - yad*xbc )*rna + a*da*rna*( xna*ybc - yna*xbc); + + // apply force to each of 4 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] += f2[0]; + f[i2][1] += f2[1]; + f[i2][2] += f2[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (newton_bond || i4 < nlocal) { + f[i4][0] += f4[0]; + f[i4][1] += f4[1]; + f[i4][2] += f4[2]; + } + + if (evflag) + ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4, + xab,yab,zab,xac,yac,zac,xad-xac,yad-yac,zad-zac); + } +} + +/* ---------------------------------------------------------------------- */ + +void ImproperDistHarm::allocate() +{ + allocated = 1; + int n = atom->nimpropertypes; + + memory->create(k,n+1,"improper:k"); + memory->create(chi,n+1,"improper:chi"); + + memory->create(setflag,n+1,"improper:setflag"); + for (int i = 1; i <= n; i++) setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one type +------------------------------------------------------------------------- */ + +void ImproperDistHarm::coeff(int narg, char **arg) +{ +// if (which > 0) return; + if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi); + + double k_one = force->numeric(FLERR,arg[1]); + double chi_one = force->numeric(FLERR,arg[2]); + + // convert chi from degrees to radians + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + k[i] = k_one; + //chi[i] = chi_one/180.0 * PI; + chi[i] = chi_one; + setflag[i] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients"); +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void ImproperDistHarm::write_restart(FILE *fp) +{ + fwrite(&k[1],sizeof(double),atom->nimpropertypes,fp); + fwrite(&chi[1],sizeof(double),atom->nimpropertypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void ImproperDistHarm::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&k[1],sizeof(double),atom->nimpropertypes,fp); + fread(&chi[1],sizeof(double),atom->nimpropertypes,fp); + } + MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); + MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world); + + for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1; +} diff --git a/src/USER-YAFF/improper_distharm.h b/src/USER-YAFF/improper_distharm.h new file mode 100644 index 0000000000..b8b9ae780e --- /dev/null +++ b/src/USER-YAFF/improper_distharm.h @@ -0,0 +1,47 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef IMPROPER_CLASS + +ImproperStyle(distharm,ImproperDistHarm) + +#else + +#ifndef LMP_IMPROPER_DISTHARM_H +#define LMP_IMPROPER_DISTHARM_H + +#include +#include "improper.h" + +namespace LAMMPS_NS { + +class ImproperDistHarm : public Improper { + public: + ImproperDistHarm(class LAMMPS *); + ~ImproperDistHarm(); + void compute(int, int); + void coeff(int, char **); + void write_restart(FILE *); + void read_restart(FILE *); + + private: + double *k,*chi; + + void allocate(); +}; + +} + +#endif +#endif + diff --git a/src/USER-YAFF/improper_sqdistharm.cpp b/src/USER-YAFF/improper_sqdistharm.cpp new file mode 100644 index 0000000000..763d82f1c5 --- /dev/null +++ b/src/USER-YAFF/improper_sqdistharm.cpp @@ -0,0 +1,269 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Steven Vandenbrande, heavily based on the + improper_distance code by Paolo Raiteri (Curtin University) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "improper_sqdistharm.h" +#include "atom.h" +#include "comm.h" +#include "neighbor.h" +#include "domain.h" +#include "force.h" +#include "update.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define TOLERANCE 0.05 +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +ImproperSQDistHarm::ImproperSQDistHarm(LAMMPS *lmp) : Improper(lmp) {} + +/* ---------------------------------------------------------------------- */ + +ImproperSQDistHarm::~ImproperSQDistHarm() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(k); + memory->destroy(chi); + } +} + +/* ---------------------------------------------------------------------- */ + +void ImproperSQDistHarm::compute(int eflag, int vflag) +{ + int i1,i2,i3,i4,n,type; + double xab, yab, zab; // bond 1-2 + double xac, yac, zac; // bond 1-3 + double xad, yad, zad; // bond 1-4 + double xbc, ybc, zbc; // bond 2-3 + double xbd, ybd, zbd; // bond 2-4 + double xcd, ycd, zcd; // bond 3-4 + double xna, yna, zna, rna; // normal + double da; + + double eimproper,f1[3],f2[3],f3[3],f4[3]; + double domega,a; + + eimproper = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + double **x = atom->x; + double **f = atom->f; + int **improperlist = neighbor->improperlist; + int nimproperlist = neighbor->nimproperlist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + for (n = 0; n < nimproperlist; n++) { + i1 = improperlist[n][0]; + i2 = improperlist[n][1]; + i3 = improperlist[n][2]; + i4 = improperlist[n][3]; + type = improperlist[n][4]; + + // geometry of 4-body + // 4 is the central atom + // 1-2-3 are ment to be equivalent + // I need the bonds between 2-3 and 3-4 to get the plane normal + // Then I need the bond 1-4 to project it onto the normal to the plane + + // bond 1->2 + xab = x[i2][0] - x[i1][0]; + yab = x[i2][1] - x[i1][1]; + zab = x[i2][2] - x[i1][2]; + domain->minimum_image(xab,yab,zab); + + // bond 1->3 + xac = x[i3][0] - x[i1][0]; + yac = x[i3][1] - x[i1][1]; + zac = x[i3][2] - x[i1][2]; + domain->minimum_image(xac,yac,zac); + + // bond 1->4 + xad = x[i4][0] - x[i1][0]; + yad = x[i4][1] - x[i1][1]; + zad = x[i4][2] - x[i1][2]; + domain->minimum_image(xad,yad,zad); + + // bond 2-3 + xbc = x[i3][0] - x[i2][0]; + ybc = x[i3][1] - x[i2][1]; + zbc = x[i3][2] - x[i2][2]; + domain->minimum_image(xbc,ybc,zbc); + + // bond 2-4 + xbd = x[i4][0] - x[i2][0]; + ybd = x[i4][1] - x[i2][1]; + zbd = x[i4][2] - x[i2][2]; + domain->minimum_image(xbd,ybd,zbd); + + // bond 3-4 + xcd = x[i4][0] - x[i3][0]; + ycd = x[i4][1] - x[i3][1]; + zcd = x[i4][2] - x[i3][2]; + domain->minimum_image(xcd,ycd,zcd); + + xna = ybc*zcd - zbc*ycd; + yna = -(xbc*zcd - zbc*xcd); + zna = xbc*ycd - ybc*xcd; + rna = 1.0 / sqrt(xna*xna+yna*yna+zna*zna); + xna *= rna; + yna *= rna; + zna *= rna; + + da = -(xna*xad + yna*yad + zna*zad); + + domega = k[type]*(da*da - chi[type])*(da*da - chi[type]); + a = 4.0 * da* k[type]*(da*da - chi[type]); + + if (eflag) eimproper = domega; + + f1[0] = a*( -xna); + f1[1] = a*( -yna); + f1[2] = a*( -zna); + f4[0] = a*( xna); + f4[1] = a*( yna); + f4[2] = a*( zna); + + f2[0] = a*( yad*zcd - zad*ycd )*rna + a*da*rna*( yna*zcd - zna*ycd); + f2[1] = a*( zad*xcd - xad*zcd )*rna + a*da*rna*( zna*xcd - xna*zcd); + f2[2] = a*( xad*ycd - yad*xcd )*rna + a*da*rna*( xna*ycd - yna*xcd); + + f3[0] = - a*( yad*zcd - zad*ycd )*rna - a*da*rna*( yna*zcd - zna*ycd); + f3[1] = - a*( zad*xcd - xad*zcd )*rna - a*da*rna*( zna*xcd - xna*zcd); + f3[2] = - a*( xad*ycd - yad*xcd )*rna - a*da*rna*( xna*ycd - yna*xcd); + + f3[0] += -a*( yad*zbc - zad*ybc )*rna - a*da*rna*( yna*zbc - zna*ybc); + f3[1] += -a*( zad*xbc - xad*zbc )*rna - a*da*rna*( zna*xbc - xna*zbc); + f3[2] += -a*( xad*ybc - yad*xbc )*rna - a*da*rna*( xna*ybc - yna*xbc); + f4[0] += a*( yad*zbc - zad*ybc )*rna + a*da*rna*( yna*zbc - zna*ybc); + f4[1] += a*( zad*xbc - xad*zbc )*rna + a*da*rna*( zna*xbc - xna*zbc); + f4[2] += a*( xad*ybc - yad*xbc )*rna + a*da*rna*( xna*ybc - yna*xbc); + + + // apply force to each of 4 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] += f2[0]; + f[i2][1] += f2[1]; + f[i2][2] += f2[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (newton_bond || i4 < nlocal) { + f[i4][0] += f4[0]; + f[i4][1] += f4[1]; + f[i4][2] += f4[2]; + } + + if (evflag) + ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4, + xab,yab,zab,xac,yac,zac,xad-xac,yad-yac,zad-zac); + } +} + +/* ---------------------------------------------------------------------- */ + +void ImproperSQDistHarm::allocate() +{ + allocated = 1; + int n = atom->nimpropertypes; + + memory->create(k,n+1,"improper:k"); + memory->create(chi,n+1,"improper:chi"); + + memory->create(setflag,n+1,"improper:setflag"); + for (int i = 1; i <= n; i++) setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one type +------------------------------------------------------------------------- */ + +void ImproperSQDistHarm::coeff(int narg, char **arg) +{ +// if (which > 0) return; + if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi); + + double k_one = force->numeric(FLERR,arg[1]); + double chi_one = force->numeric(FLERR,arg[2]); + + // convert chi from degrees to radians + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + k[i] = k_one; + //chi[i] = chi_one/180.0 * PI; + chi[i] = chi_one; + setflag[i] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients"); +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void ImproperSQDistHarm::write_restart(FILE *fp) +{ + fwrite(&k[1],sizeof(double),atom->nimpropertypes,fp); + fwrite(&chi[1],sizeof(double),atom->nimpropertypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void ImproperSQDistHarm::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&k[1],sizeof(double),atom->nimpropertypes,fp); + fread(&chi[1],sizeof(double),atom->nimpropertypes,fp); + } + MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); + MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world); + + for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1; +} diff --git a/src/USER-YAFF/improper_sqdistharm.h b/src/USER-YAFF/improper_sqdistharm.h new file mode 100644 index 0000000000..301b5066cb --- /dev/null +++ b/src/USER-YAFF/improper_sqdistharm.h @@ -0,0 +1,47 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef IMPROPER_CLASS + +ImproperStyle(sqdistharm,ImproperSQDistHarm) + +#else + +#ifndef LMP_IMPROPER_SQDISTHARM_H +#define LMP_IMPROPER_SQDISTHARM_H + +#include +#include "improper.h" + +namespace LAMMPS_NS { + +class ImproperSQDistHarm : public Improper { + public: + ImproperSQDistHarm(class LAMMPS *); + ~ImproperSQDistHarm(); + void compute(int, int); + void coeff(int, char **); + void write_restart(FILE *); + void read_restart(FILE *); + + private: + double *k,*chi; + + void allocate(); +}; + +} + +#endif +#endif + diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp new file mode 100644 index 0000000000..91c75d6945 --- /dev/null +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -0,0 +1,711 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Steven Vandenbrande +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_lj_switch3_coulgauss_long.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "kspace.h" +#include "update.h" +#include "integrate.h" +#include "respa.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +/* ---------------------------------------------------------------------- */ + +PairLJSwitch3CoulGaussLong::PairLJSwitch3CoulGaussLong(LAMMPS *lmp) : Pair(lmp) +{ + ewaldflag = pppmflag = 1; + respa_enable = 1; + writedata = 1; + ftable = NULL; + qdist = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +PairLJSwitch3CoulGaussLong::~PairLJSwitch3CoulGaussLong() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(gamma); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(offset); + } + if (ftable) free_tables(); +} + +/* ---------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag) +{ + int i,ii,j,jj,inum,jnum,itype,jtype,itable; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; + double r,r2inv,r6inv,forcecoul,forcecoul2,forcelj,factor_coul,factor_lj,tr,ftr,trx; + double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2; + int *ilist,*jlist,*numneigh,**firstneigh; + double rsq; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + union_int_float_t rsq_lookup; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc1 = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor = qqrd2e * qtmp*q[j]/r; + forcecoul = prefactor * (erfc1 + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else { + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + // Lennard-Jones potential + r = sqrt(rsq); + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(12.0*lj3[itype][jtype]*r6inv - 6.0*lj4[itype][jtype]); + // Correction for Gaussian radii + if (lj2[itype][jtype]==0.0) { + // This means a point charge is considerd, so the correction is zero + expn2 = 0.0; + erfc2 = 0.0; + forcecoul2 = 0.0; + } + else { + rrij = lj2[itype][jtype]*r; + expn2 = exp(-rrij*rrij); + erfc2 = erfc(rrij); + prefactor2 = -qqrd2e*qtmp*q[j]/r; + forcecoul2 = prefactor2*(erfc2+EWALD_F*rrij*expn2); + } + } else forcelj = 0.0; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) + ecoul = prefactor*erfc1; + else { + table = etable[itable] + fraction*detable[itable]; + ecoul = qtmp*q[j] * table; + } + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + ecoul += prefactor2*erfc2*factor_coul; + evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - + offset[itype][jtype]; + } else evdwl = 0.0; + + // Truncation, see Yaff Switch33 + if (truncw>0) { + if (rsq < cut_ljsq[itype][jtype]) { + if (r>cut_lj[itype][jtype]-truncw) { + trx = (cut_lj[itype][jtype]-r)*truncwi; + tr = trx*trx*(3.0-2.0*trx); + ftr = 6.0*trx*(1.0-trx)*r*truncwi; + forcelj = forcelj*tr + evdwl*ftr; + evdwl *= tr; + } + } + } + + fpair = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv; + evdwl *= factor_lj; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut_lj,n+1,n+1,"pair:cut_lj"); + memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(gamma,n+1,n+1,"pair:gamma"); + memory->create(lj1,n+1,n+1,"pair:lj1"); + memory->create(lj2,n+1,n+1,"pair:lj2"); + memory->create(lj3,n+1,n+1,"pair:lj3"); + memory->create(lj4,n+1,n+1,"pair:lj4"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::settings(int narg, char **arg) +{ + if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); + + cut_lj_global = force->numeric(FLERR,arg[0]); + if (narg == 2) { + cut_coul = cut_lj_global; + truncw = force->numeric(FLERR,arg[1]); + } + else { + cut_coul = force->numeric(FLERR,arg[1]); + truncw = force->numeric(FLERR,arg[2]); + } + if (truncw>0.0) truncwi = 1.0/truncw; + else truncwi = 0.0; + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut_lj[i][j] = cut_lj_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::coeff(int narg, char **arg) +{ + if (narg < 5 || narg > 6) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double gamma_one = force->numeric(FLERR,arg[4]); + + double cut_lj_one = cut_lj_global; + if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + gamma[i][j] = gamma_one; + cut_lj[i][j] = cut_lj_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style lj/switch3/coulgauss/long requires atom attribute q"); + + // request regular or rRESPA neighbor list + + int irequest; + int respa = 0; + + if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } + + irequest = neighbor->request(this,instance_me); + + if (respa >= 1) { + neighbor->requests[irequest]->respaouter = 1; + neighbor->requests[irequest]->respainner = 1; + } + if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; + + cut_coulsq = cut_coul * cut_coul; + + // set rRESPA cutoffs + + if (strstr(update->integrate_style,"respa") && + ((Respa *) update->integrate)->level_inner >= 0) + cut_respa = ((Respa *) update->integrate)->cutoff; + else cut_respa = NULL; + + // insure use of KSpace long-range solver, set g_ewald + + if (force->kspace == NULL) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + + // setup force tables + + if (ncoultablebits) init_tables(cut_coul,cut_respa); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLJSwitch3CoulGaussLong::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + gamma[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]); + cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]); + } + + double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist); + cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; + lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0); + if (gamma[i][i]==0.0 && gamma[j][j]==0.0) lj2[i][j] = 0.0; + else lj2[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]); + lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0); + lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0); + + if (offset_flag && (cut_lj[i][j] > 0.0)) { + // Truncation is active, so offset is zero, except if truncw==0.0 + if (truncw==0.0) { + double r = cut_lj[i][j]; + double r2inv = 1.0/(r*r); + double r6inv = r2inv*r2inv*r2inv; + double r12inv = r6inv*r6inv; + offset[i][j] = lj3[i][j]*r12inv-lj4[i][j]*r6inv; + } + else {offset[i][j] = 0.0;} + } else offset[i][j] = 0.0; + + cut_ljsq[j][i] = cut_ljsq[i][j]; + cut_lj[j][i] = cut_lj[i][j]; + lj1[j][i] = lj1[i][j]; + lj2[j][i] = lj2[i][j]; + lj3[j][i] = lj3[i][j]; + lj4[j][i] = lj4[i][j]; + offset[j][i] = offset[i][j]; + + // check interior rRESPA cutoff + + if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3]) + error->all(FLERR,"Pair cutoff < Respa interior cutoff"); + + // compute I,J contribution to long-range tail correction + // count total # of atoms of type I and J via Allreduce + + if (tail_flag) { + int *type = atom->type; + int nlocal = atom->nlocal; + + double count[2],all[2]; + count[0] = count[1] = 0.0; + for (int k = 0; k < nlocal; k++) { + if (type[k] == i) count[0] += 1.0; + if (type[k] == j) count[1] += 1.0; + } + MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); + + double cg = epsilon[i][j]; + double cg1 = cut_lj[i][j]; + double cg3 = sigma[i][j]; + if (truncw > 0.0) { + double cg5 = truncw; + double t1 = pow(cg1, 0.2e1); + double t2 = t1 * cg1; + double t3 = t1 * t1; + double t4 = t3 * t2; + double t5 = -cg1 + cg5; + double t6 = t5 * t5; + double t8 = t6 * t6; + double t9 = t8 * t6 * t5; + double t10 = t4 * t9; + double t11 = log(-t5); + double t14 = log(cg1); + double t19 = pow(cg5, 0.2e1); + double t20 = t19 * t19; + double t21 = t20 * t19; + double t24 = pow(cg3, 0.2e1); + double t25 = t24 * t24; + double t26 = t25 * t24; + double t29 = t20 * cg5; + double t35 = t3 * t3; + double t41 = t19 * cg5; + double t58 = t21 * t3 * t1 - t21 * t26 / 0.84e2 - 0.6e1 * t29 * t4 + t29 * cg1 * t26 / 0.18e2 + 0.15e2 * t20 * t35 - t20 * t1 * t26 / 0.9e1 - 0.20e2 * t41 * t35 * cg1 + t41 * t2 * t26 / 0.9e1 + 0.15e2 * t19 * t35 * t1 - t19 * t3 * t26 / 0.18e2 - 0.6e1 * t35 * t2 * cg5 + t35 * t3; + double t71 = -0.4e1 * cg * (0.2e1 * t10 * t11 - 0.2e1 * t10 * t14 + (cg5 - 0.2e1 * cg1) * t58 * cg5) * t26 / t4 / t41 / t9; + etail_ij = 2.0*MY_PI*all[0]*all[1]*t71; + ptail_ij = 2.0*MY_PI*all[0]*all[1]*t71; + } + else { + double t1 = pow(cg3, 0.2e1); + double t2 = t1 * t1; + double t3 = t2 * t1; + double t5 = pow(cg1, 0.2e1); + double t6 = t5 * t5; + double t10 = t6 * t6; + double t16 = -0.4e1 / 0.9e1 * t3 * cg * (0.3e1 * t6 * t5 - t3) / t10 / cg1; + t1 = pow(cg3, 0.2e1); + t2 = t1 * t1; + t3 = t2 * t1; + t5 = pow(cg1, 0.2e1); + t6 = t5 * t5; + double t11 = t6 * t6; + double t17 = 0.8e1 / 0.3e1 * t3 * cg * (0.3e1 * t6 * t5 - 0.2e1 * t3) / t11 / cg1; + etail_ij = 2.0*MY_PI*all[0]*all[1]*t16; + ptail_ij = -2.0/3.0*MY_PI*all[0]*all[1]*t17; + } + } + + return cut; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&gamma[i][j],sizeof(double),1,fp); + fwrite(&cut_lj[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&gamma[i][j],sizeof(double),1,fp); + fread(&cut_lj[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::write_restart_settings(FILE *fp) +{ + fwrite(&cut_lj_global,sizeof(double),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&truncw,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); + fwrite(&ncoultablebits,sizeof(int),1,fp); + fwrite(&tabinner,sizeof(double),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_lj_global,sizeof(double),1,fp); + fread(&cut_coul,sizeof(double),1,fp); + fread(&truncw,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + fread(&ncoultablebits,sizeof(int),1,fp); + fread(&tabinner,sizeof(double),1,fp); + } + MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&truncw,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); + MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world); + MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world); +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],gamma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairLJSwitch3CoulGaussLong::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],gamma[i][j],cut_lj[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype, + double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2; + double fraction,table,forcecoul,forcecoul2,forcelj,phicoul; + double rrij,expn2,erfc2,expb,ecoul,evdwl,trx,tr,ftr; + + int itable; + + r2inv = 1.0/rsq; + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc1 = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; + forcecoul = prefactor * (erfc1 + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else { + union_int_float_t rsq_lookup_single; + rsq_lookup_single.f = rsq; + itable = rsq_lookup_single.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup_single.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = atom->q[i]*atom->q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = atom->q[i]*atom->q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + r = sqrt(rsq); + r6inv = r2inv*r2inv*r2inv; + rrij = lj2[itype][jtype] * r; + if (rrij==0.0) { + expn2 = 0.0; + erfc2 = 0.0; + } + else { + expn2 = exp(-rrij*rrij); + erfc2 = erfc(rrij); + } + prefactor2 = -force->qqrd2e * atom->q[i]*atom->q[j]/r; + forcecoul2 = prefactor2 * (erfc2 + EWALD_F*rrij*expn2); + forcelj = expb*lj1[itype][jtype]*r-6.0*lj4[itype][jtype]*r6inv; + } else forcelj = 0.0; + + double eng = 0.0; + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) + phicoul = prefactor*erfc1; + else { + table = etable[itable] + fraction*detable[itable]; + phicoul = atom->q[i]*atom->q[j] * table; + } + if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor; + eng += phicoul; + } + + if (rsq < cut_ljsq[itype][jtype]) { + ecoul += prefactor2*erfc2*factor_coul; + evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - + offset[itype][jtype]; + } else evdwl = 0.0; + + // Truncation, see Yaff Switch3 + if (truncw>0) { + if (rsq < cut_ljsq[itype][jtype]) { + if (r>cut_lj[itype][jtype]-truncw) { + trx = (cut_lj[itype][jtype]-r)*truncwi; + tr = trx*trx*(3.0-2.0*trx); + ftr = 6.0*trx*(1.0-trx)*r*truncwi; + forcelj = forcelj*tr + evdwl*ftr; + evdwl *= tr; + } + } + } + eng += evdwl*factor_lj; + fforce = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv; + + return eng; +} + +/* ---------------------------------------------------------------------- */ + +void *PairLJSwitch3CoulGaussLong::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; + dim = 2; + if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + if (strcmp(str,"sigma") == 0) return (void *) sigma; + if (strcmp(str,"gamma") == 0) return (void *) gamma; + return NULL; +} diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h new file mode 100644 index 0000000000..75686d55a2 --- /dev/null +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.h @@ -0,0 +1,91 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/switch3/coulgauss/long,PairLJSwitch3CoulGaussLong) + +#else + +#ifndef LMP_PAIR_LJ_SWITCH3_COULGAUSS_LONG_H +#define LMP_PAIR_LJ_SWITCH3_COULGAUSS_LONG_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLJSwitch3CoulGaussLong : public Pair { + + public: + PairLJSwitch3CoulGaussLong(class LAMMPS *); + virtual ~PairLJSwitch3CoulGaussLong(); + virtual void compute(int, int); + virtual void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + virtual double single(int, int, int, int, double, double, double, double &); + + virtual void *extract(const char *, int &); + + protected: + double cut_lj_global; + double truncw, truncwi; + double **cut_lj,**cut_ljsq; + double cut_coul,cut_coulsq; + double **epsilon,**sigma,**gamma; + double **lj1,**lj2,**lj3,**lj4,**offset; + double *cut_respa; + double qdist; // TIP4P distance from O site to negative charge + double g_ewald; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/switch3/coulgauss/long requires atom attribute q + +The atom style defined does not have this attribute. + +E: Pair style requires a KSpace style + +No kspace style is defined. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp new file mode 100644 index 0000000000..aa656e5b2d --- /dev/null +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -0,0 +1,712 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Steven Vandenbrande +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_mm3_switch3_coulgauss_long.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "kspace.h" +#include "update.h" +#include "integrate.h" +#include "respa.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +/* ---------------------------------------------------------------------- */ + +PairMM3Switch3CoulGaussLong::PairMM3Switch3CoulGaussLong(LAMMPS *lmp) : Pair(lmp) +{ + ewaldflag = pppmflag = 1; + respa_enable = 1; + writedata = 1; + ftable = NULL; + qdist = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +PairMM3Switch3CoulGaussLong::~PairMM3Switch3CoulGaussLong() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(gamma); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(offset); + } + if (ftable) free_tables(); +} + +/* ---------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag) +{ + int i,ii,j,jj,inum,jnum,itype,jtype,itable; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double fraction,table; + double r,r2inv,r6inv,forcecoul,forcecoul2,forcelj,factor_coul,factor_lj,tr,ftr,trx; + double grij,expm2,prefactor,prefactor2,t,erfc1,erfc2,rrij,expn2,expb; + int *ilist,*jlist,*numneigh,**firstneigh; + double rsq; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + union_int_float_t rsq_lookup; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc1 = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor = qqrd2e * qtmp*q[j]/r; + forcecoul = prefactor * (erfc1 + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else { + rsq_lookup.f = rsq; + itable = rsq_lookup.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = qtmp*q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = qtmp*q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + // Repulsive exponential part + r = sqrt(rsq); + expb = lj3[itype][jtype]*exp(-lj1[itype][jtype]*r); + forcelj = expb*lj1[itype][jtype]*r; + // Attractive r^-6 part + r6inv = r2inv*r2inv*r2inv; + forcelj -= 6.0*lj4[itype][jtype]*r6inv; + // Correction for Gaussian radii + if (lj2[itype][jtype]==0.0) { + // This means a point charge is considered, so the correction is zero + expn2 = 0.0; + erfc2 = 0.0; + forcecoul2 = 0.0; + } + else { + rrij = lj2[itype][jtype]*r; + expn2 = exp(-rrij*rrij); + erfc2 = erfc(rrij); + prefactor2 = -qqrd2e*qtmp*q[j]/r; + forcecoul2 = prefactor2*(erfc2+EWALD_F*rrij*expn2); + } + } else forcelj = 0.0; + + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) + ecoul = prefactor*erfc1; + else { + table = etable[itable] + fraction*detable[itable]; + ecoul = qtmp*q[j] * table; + } + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + ecoul += prefactor2*erfc2*factor_coul; + evdwl = expb-lj4[itype][jtype]*r6inv-offset[itype][jtype]; + } else evdwl = 0.0; + + // Truncation, see Yaff Switch3 + if (truncw>0) { + if (rsq < cut_ljsq[itype][jtype]) { + if (r>cut_lj[itype][jtype]-truncw) { + trx = (cut_lj[itype][jtype]-r)*truncwi; + tr = trx*trx*(3.0-2.0*trx); + ftr = 6.0*trx*(1.0-trx)*r*truncwi; + forcelj = forcelj*tr + evdwl*ftr; + evdwl *= tr; + } + } + } + + fpair = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv; + evdwl *= factor_lj; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut_lj,n+1,n+1,"pair:cut_lj"); + memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(gamma,n+1,n+1,"pair:gamma"); + memory->create(lj1,n+1,n+1,"pair:lj1"); + memory->create(lj2,n+1,n+1,"pair:lj2"); + memory->create(lj3,n+1,n+1,"pair:lj3"); + memory->create(lj4,n+1,n+1,"pair:lj4"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::settings(int narg, char **arg) +{ + if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); + + cut_lj_global = force->numeric(FLERR,arg[0]); + if (narg == 2) { + cut_coul = cut_lj_global; + truncw = force->numeric(FLERR,arg[1]); + } + else { + cut_coul = force->numeric(FLERR,arg[1]); + truncw = force->numeric(FLERR,arg[2]); + } + if (truncw>0.0) truncwi = 1.0/truncw; + else truncwi = 0.0; + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut_lj[i][j] = cut_lj_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::coeff(int narg, char **arg) +{ + if (narg < 5 || narg > 6) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double epsilon_one = force->numeric(FLERR,arg[2]); + double sigma_one = force->numeric(FLERR,arg[3]); + double gamma_one = force->numeric(FLERR,arg[4]); + + double cut_lj_one = cut_lj_global; + if (narg == 6) cut_lj_one = force->numeric(FLERR,arg[5]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + gamma[i][j] = gamma_one; + cut_lj[i][j] = cut_lj_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style mm3/switch3/coulgauss/long requires atom attribute q"); + + // request regular or rRESPA neighbor list + + int irequest; + int respa = 0; + + if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { + if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + } + + irequest = neighbor->request(this,instance_me); + + if (respa >= 1) { + neighbor->requests[irequest]->respaouter = 1; + neighbor->requests[irequest]->respainner = 1; + } + if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; + + cut_coulsq = cut_coul * cut_coul; + + // set rRESPA cutoffs + + if (strstr(update->integrate_style,"respa") && + ((Respa *) update->integrate)->level_inner >= 0) + cut_respa = ((Respa *) update->integrate)->cutoff; + else cut_respa = NULL; + + // insure use of KSpace long-range solver, set g_ewald + + if (force->kspace == NULL) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + + // setup force tables + + if (ncoultablebits) init_tables(cut_coul,cut_respa); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairMM3Switch3CoulGaussLong::init_one(int i, int j) +{ + if (setflag[i][j] == 0) { + epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]); + sigma[i][j] = 0.5*(sigma[i][i] + sigma[j][j]); + gamma[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]); + cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]); + } + + double cut = MAX(cut_lj[i][j],cut_coul+2.0*qdist); + cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; + lj1[i][j] = 12.0 / (2.0*sigma[i][j]); + if (gamma[i][i]==0.0 && gamma[j][j]==0.0) lj2[i][j] = 0.0; + else lj2[i][j] = 1.0/sqrt(gamma[i][i]*gamma[i][i]+gamma[j][j]*gamma[j][j]); + lj3[i][j] = 1.84e5 * epsilon[i][j]; + lj4[i][j] = 2.25 * epsilon[i][j] * pow(2.0*sigma[i][j],6.0); + + if (offset_flag && (cut_lj[i][j] > 0.0)) { + // Truncation is active, so offset is zero, except if truncw==0.0 + if (truncw==0.0) { + double r = cut_lj[i][j]; + double r2inv = 1.0/(r*r); + double r6inv = r2inv*r2inv*r2inv; + double expb = lj3[i][j]*exp(-lj1[i][j]*r); + offset[i][j] = expb-lj4[i][j]*r6inv; + } + else {offset[i][j] = 0.0;} + } else offset[i][j] = 0.0; + + cut_ljsq[j][i] = cut_ljsq[i][j]; + cut_lj[j][i] = cut_lj[i][j]; + lj1[j][i] = lj1[i][j]; + lj2[j][i] = lj2[i][j]; + lj3[j][i] = lj3[i][j]; + lj4[j][i] = lj4[i][j]; + offset[j][i] = offset[i][j]; + + // check interior rRESPA cutoff + + if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3]) + error->all(FLERR,"Pair cutoff < Respa interior cutoff"); + + // compute I,J contribution to long-range tail correction + // count total # of atoms of type I and J via Allreduce + + if (tail_flag) { + int *type = atom->type; + int nlocal = atom->nlocal; + + double count[2],all[2]; + count[0] = count[1] = 0.0; + for (int k = 0; k < nlocal; k++) { + if (type[k] == i) count[0] += 1.0; + if (type[k] == j) count[1] += 1.0; + } + MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world); + + double cg = epsilon[i][j]; + double cg1 = cut_lj[i][j]; + double cg3 = 2.0*sigma[i][j];//Mind the factor 2 here!!! + if (truncw > 0.0) { + double cg5 = truncw; + double t1 = pow(cg3, 0.2e1); + double t2 = t1 * cg3; + double t3 = 0.5e1 / 0.216e3 * t2; + double t5 = cg1 / 0.9e1; + double t8 = -cg1 + cg5; + double t14 = t8 * t8; + double t17 = 0.1e1 / cg3; + double t20 = exp(0.12e2 * t17 * cg5); + double t30 = pow(cg1, 0.2e1); + double t36 = exp(-0.12e2 * t17 * cg1); + double t37 = pow(cg5, 0.2e1); + double t39 = 0.1e1 / t37 / cg5; + double t43 = cg1 * t8; + double t44 = log(-t8); + double t47 = log(cg1); + double t54 = t1 * t1; + double t64 = cg * (0.6388888889e3 * ((-t3 + (0.7e1 / 0.36e2 * cg5 - t5) * t1 - 0.2e1 / 0.3e1 * t8 * (cg5 - cg1 / 0.4e1) * cg3 + cg5 * t14) * t20 + t3 + (cg5 / 0.12e2 + t5) * t1 + (cg5 + cg1 / 0.3e1) * cg1 * cg3 / 0.2e1 + t30 * cg5) * t2 * t36 * t39 - 0.225e1 * (0.2e1 * t43 * t44 - 0.2e1 * t43 * t47 + cg5 * (cg5 - 0.2e1 * cg1)) * t54 * t1 / cg1 / t8 * t39); + etail_ij = 2.0*MY_PI*all[0]*all[1]*t64; + ptail_ij = 2.0*MY_PI*all[0]*all[1]*t64; + } + else { + double t2 = pow(cg3, 0.2e1); + double t3 = t2 * t2; + double t7 = 0.12e2 / cg3 * cg1; + double t8 = exp(t7); + double t11 = pow(cg1, 0.2e1); + double t12 = t11 * t11; + double t17 = t11 * cg1; + double t21 = exp(-t7); + double t27 = -0.9259259259e-2 * cg3 * cg * (0.81e2 * t3 * cg3 * t8 - 0.1656000e7 * t12 * cg1 - 0.276000e6 * cg3 * t12 - 0.23000e5 * t2 * t17) * t21 / t17; + double t1 = pow(cg3, 0.2e1); + t2 = t1 * t1; + double t6 = 0.12e2 / cg3 * cg1; + t7 = exp(t6); + double t10 = pow(cg1, 0.2e1); + t11 = t10 * t10; + double t19 = t10 * cg1; + double t25 = exp(-t6); + double t29 = 0.5555555556e-1 * cg * (0.81e2 * t2 * t1 * t7 - 0.3312000e7 * t11 * t10 - 0.828000e6 * cg3 * t11 * cg1 - 0.138000e6 * t1 * t11 - 0.11500e5 * t19 * t1 * cg3) * t25 / t19; + etail_ij = 2.0*MY_PI*all[0]*all[1]*t27; + ptail_ij = -2.0/3.0*MY_PI*all[0]*all[1]*t29; + } + } + + return cut; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&gamma[i][j],sizeof(double),1,fp); + fwrite(&cut_lj[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&gamma[i][j],sizeof(double),1,fp); + fread(&cut_lj[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::write_restart_settings(FILE *fp) +{ + fwrite(&cut_lj_global,sizeof(double),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&truncw,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); + fwrite(&ncoultablebits,sizeof(int),1,fp); + fwrite(&tabinner,sizeof(double),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_lj_global,sizeof(double),1,fp); + fread(&cut_coul,sizeof(double),1,fp); + fread(&truncw,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + fread(&ncoultablebits,sizeof(int),1,fp); + fread(&tabinner,sizeof(double),1,fp); + } + printf("Reading from restart, trunc = %f\n",truncw); + MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&truncw,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); + MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world); + MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world); +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g\n",i,epsilon[i][i],sigma[i][i],gamma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairMM3Switch3CoulGaussLong::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g\n",i,j,epsilon[i][j],sigma[i][j],gamma[i][j],cut_lj[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype, + double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2; + double fraction,table,forcecoul,forcecoul2,forcelj,phicoul; + double expb,rrij,expn2,erfc2,ecoul,evdwl,trx,tr,ftr; + + int itable; + + r2inv = 1.0/rsq; + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) { + r = sqrt(rsq); + grij = g_ewald * r; + expm2 = exp(-grij*grij); + t = 1.0 / (1.0 + EWALD_P*grij); + erfc1 = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; + forcecoul = prefactor * (erfc1 + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else { + union_int_float_t rsq_lookup_single; + rsq_lookup_single.f = rsq; + itable = rsq_lookup_single.i & ncoulmask; + itable >>= ncoulshiftbits; + fraction = (rsq_lookup_single.f - rtable[itable]) * drtable[itable]; + table = ftable[itable] + fraction*dftable[itable]; + forcecoul = atom->q[i]*atom->q[j] * table; + if (factor_coul < 1.0) { + table = ctable[itable] + fraction*dctable[itable]; + prefactor = atom->q[i]*atom->q[j] * table; + forcecoul -= (1.0-factor_coul)*prefactor; + } + } + } else forcecoul = 0.0; + + if (rsq < cut_ljsq[itype][jtype]) { + r = sqrt(rsq); + r6inv = r2inv*r2inv*r2inv; + expb = lj3[itype][jtype]*exp(-lj1[itype][jtype]*r); + rrij = lj2[itype][jtype] * r; + if (rrij==0.0) { + expn2 = 0.0; + erfc2 = 0.0; + } + else { + expn2 = exp(-rrij*rrij); + erfc2 = erfc(rrij); + } + prefactor2 = -force->qqrd2e * atom->q[i]*atom->q[j]/r; + forcecoul2 = prefactor2 * (erfc2 + EWALD_F*rrij*expn2); + forcelj = expb*lj1[itype][jtype]*r-6.0*lj4[itype][jtype]*r6inv; + } else forcelj = 0.0; + + double eng = 0.0; + if (rsq < cut_coulsq) { + if (!ncoultablebits || rsq <= tabinnersq) + phicoul = prefactor*erfc1; + else { + table = etable[itable] + fraction*detable[itable]; + phicoul = atom->q[i]*atom->q[j] * table; + } + if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor; + eng += phicoul; + } + + if (rsq < cut_ljsq[itype][jtype]) { + ecoul += prefactor2*erfc2*factor_coul; + evdwl = expb-lj4[itype][jtype]*r6inv-offset[itype][jtype]; + } else evdwl = 0.0; + + // Truncation, see Yaff Switch3 + if (truncw>0) { + if (rsq < cut_ljsq[itype][jtype]) { + if (r>cut_lj[itype][jtype]-truncw) { + trx = (cut_lj[itype][jtype]-r)*truncwi; + tr = trx*trx*(3.0-2.0*trx); + ftr = 6.0*trx*(1.0-trx)*r*truncwi; + forcelj = forcelj*tr + evdwl*ftr; + evdwl *= tr; + } + } + } + eng += evdwl*factor_lj; + fforce = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv; + + return eng; +} + +/* ---------------------------------------------------------------------- */ + +void *PairMM3Switch3CoulGaussLong::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; + dim = 2; + if (strcmp(str,"epsilon") == 0) return (void *) epsilon; + if (strcmp(str,"sigma") == 0) return (void *) sigma; + if (strcmp(str,"gamma") == 0) return (void *) gamma; + return NULL; +} diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h new file mode 100644 index 0000000000..35ae6c7995 --- /dev/null +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.h @@ -0,0 +1,91 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(mm3/switch3/coulgauss/long,PairMM3Switch3CoulGaussLong) + +#else + +#ifndef LMP_PAIR_MM3_SWITCH3_COULGAUSS_LONG_H +#define LMP_PAIR_MM3_SWITCH3_COULGAUSS_LONG_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairMM3Switch3CoulGaussLong : public Pair { + + public: + PairMM3Switch3CoulGaussLong(class LAMMPS *); + virtual ~PairMM3Switch3CoulGaussLong(); + virtual void compute(int, int); + virtual void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + virtual double single(int, int, int, int, double, double, double, double &); + + virtual void *extract(const char *, int &); + + protected: + double cut_lj_global; + double truncw, truncwi; + double **cut_lj,**cut_ljsq; + double cut_coul,cut_coulsq; + double **epsilon,**sigma,**gamma; + double **lj1,**lj2,**lj3,**lj4,**offset; + double *cut_respa; + double qdist; // TIP4P distance from O site to negative charge + double g_ewald; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style mm3/switch3/coulgauss/long requires atom attribute q + +The atom style defined does not have this attribute. + +E: Pair style requires a KSpace style + +No kspace style is defined. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp index 621e29ff4b..f884530fd9 100644 --- a/src/VORONOI/compute_voronoi_atom.cpp +++ b/src/VORONOI/compute_voronoi_atom.cpp @@ -90,7 +90,7 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg], "surface") == 0) { if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command"); // group all is a special case where we just skip group testing - if(strcmp(arg[iarg+1], "all") == 0) { + if (strcmp(arg[iarg+1], "all") == 0) { surface = VOROSURF_ALL; } else { sgroup = group->find(arg[iarg+1]); @@ -266,7 +266,7 @@ void ComputeVoronoi::buildCells() double **x = atom->x; // setup bounds for voro++ domain for orthogonal and triclinic simulation boxes - if( domain->triclinic ) { + if (domain->triclinic) { // triclinic box: embed parallelepiped into orthogonal voro++ domain // cutghost is in lamda coordinates for triclinic boxes, use subxx_lamda @@ -356,7 +356,7 @@ void ComputeVoronoi::buildCells() // pass coordinates for local and ghost atoms to voro++ for (i = 0; i < nall; i++) { - if( !onlyGroup || (mask[i] & groupbit) ) + if (!onlyGroup || (mask[i] & groupbit)) con_poly->put(i,x[i][0],x[i][1],x[i][2],rfield[i]); } } else { @@ -374,7 +374,7 @@ void ComputeVoronoi::buildCells() // pass coordinates for local and ghost atoms to voro++ for (i = 0; i < nall; i++) - if( !onlyGroup || (mask[i] & groupbit) ) + if (!onlyGroup || (mask[i] & groupbit)) con_mono->put(i,x[i][0],x[i][1],x[i][2]); } } @@ -625,7 +625,7 @@ double ComputeVoronoi::memory_usage() void ComputeVoronoi::compute_vector() { invoked_vector = update->ntimestep; - if( invoked_peratom < invoked_vector ) compute_peratom(); + if (invoked_peratom < invoked_vector) compute_peratom(); for( int i=0; intimestep; - if( invoked_peratom < invoked_local ) compute_peratom(); + if (invoked_peratom < invoked_local) compute_peratom(); } /* ---------------------------------------------------------------------- */ diff --git a/src/atom.cpp b/src/atom.cpp index 72bdc8a0e7..34ea253751 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -58,6 +58,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) natoms = 0; nlocal = nghost = nmax = 0; ntypes = 0; + nellipsoids = nlines = ntris = nbodies = 0; nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0; nbonds = nangles = ndihedrals = nimpropers = 0; @@ -738,6 +739,45 @@ int Atom::tag_consecutive() return 1; } +/* ---------------------------------------------------------------------- + check that bonus data settings are valid + error if number of atoms with ellipsoid/line/tri/body flags + are consistent with global setting. +------------------------------------------------------------------------- */ + +void Atom::bonus_check() +{ + bigint local_ellipsoids = 0, local_lines = 0, local_tris = 0; + bigint local_bodies = 0, num_global; + + for (int i = 0; i < nlocal; ++i) { + if (ellipsoid && (ellipsoid[i] >=0)) ++local_ellipsoids; + if (line && (line[i] >=0)) ++local_lines; + if (tri && (tri[i] >=0)) ++local_tris; + if (body && (body[i] >=0)) ++local_bodies; + } + + MPI_Allreduce(&local_ellipsoids,&num_global,1,MPI_LMP_BIGINT,MPI_SUM,world); + if (nellipsoids != num_global) + error->all(FLERR,"Inconsistent 'ellipsoids' header value and number of " + "atoms with enabled ellipsoid flags"); + + MPI_Allreduce(&local_lines,&num_global,1,MPI_LMP_BIGINT,MPI_SUM,world); + if (nlines != num_global) + error->all(FLERR,"Inconsistent 'lines' header value and number of " + "atoms with enabled line flags"); + + MPI_Allreduce(&local_tris,&num_global,1,MPI_LMP_BIGINT,MPI_SUM,world); + if (ntris != num_global) + error->all(FLERR,"Inconsistent 'tris' header value and number of " + "atoms with enabled tri flags"); + + MPI_Allreduce(&local_bodies,&num_global,1,MPI_LMP_BIGINT,MPI_SUM,world); + if (nbodies != num_global) + error->all(FLERR,"Inconsistent 'bodies' header value and number of " + "atoms with enabled body flags"); +} + /* ---------------------------------------------------------------------- count and return words in a single line make copy of line before using strtok so as not to change line @@ -1886,7 +1926,7 @@ void Atom::setup_sort_bins() // check if neighbor cutoff = 0.0 // and in that case, disable sorting - double binsize; + double binsize = 0.0; if (userbinsize > 0.0) binsize = userbinsize; else if (neighbor->cutneighmax > 0.0) binsize = 0.5 * neighbor->cutneighmax; @@ -2044,9 +2084,7 @@ void Atom::delete_callback(const char *id, int flag) { if (id == NULL) return; - int ifix; - for (ifix = 0; ifix < modify->nfix; ifix++) - if (strcmp(id,modify->fix[ifix]->id) == 0) break; + int ifix = modify->find_fix(id); // compact the list of callbacks @@ -2054,6 +2092,8 @@ void Atom::delete_callback(const char *id, int flag) int match; for (match = 0; match < nextra_grow; match++) if (extra_grow[match] == ifix) break; + if ((nextra_grow == 0) || (match == nextra_grow)) + error->all(FLERR,"Trying to delete non-existent Atom::grow() callback"); for (int i = match; i < nextra_grow-1; i++) extra_grow[i] = extra_grow[i+1]; nextra_grow--; @@ -2062,6 +2102,8 @@ void Atom::delete_callback(const char *id, int flag) int match; for (match = 0; match < nextra_restart; match++) if (extra_restart[match] == ifix) break; + if ((nextra_restart == 0) || (match == nextra_restart)) + error->all(FLERR,"Trying to delete non-existent Atom::restart() callback"); for (int i = match; i < nextra_restart-1; i++) extra_restart[i] = extra_restart[i+1]; nextra_restart--; @@ -2070,6 +2112,8 @@ void Atom::delete_callback(const char *id, int flag) int match; for (match = 0; match < nextra_border; match++) if (extra_border[match] == ifix) break; + if ((nextra_border == 0) || (match == nextra_border)) + error->all(FLERR,"Trying to delete non-existent Atom::border() callback"); for (int i = match; i < nextra_border-1; i++) extra_border[i] = extra_border[i+1]; nextra_border--; @@ -2286,7 +2330,7 @@ int Atom::memcheck(const char *str) return 0; } - if (strlen(memstr) + n >= memlength) { + if ((int)strlen(memstr) + n >= memlength) { memlength += DELTA_MEMSTR; memory->grow(memstr,memlength,"atom:memstr"); } diff --git a/src/atom.h b/src/atom.h index 324ad0f2d2..b2a657cf1a 100644 --- a/src/atom.h +++ b/src/atom.h @@ -34,6 +34,10 @@ class Atom : protected Pointers { int tag_enable; // 0/1 if atom ID tags are defined int molecular; // 0 = atomic, 1 = standard molecular system, // 2 = molecule template system + bigint nellipsoids; // number of ellipsoids + bigint nlines; // number of lines + bigint ntris; // number of triangles + bigint nbodies; // number of bodies bigint nbonds,nangles,ndihedrals,nimpropers; int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; @@ -233,6 +237,8 @@ class Atom : protected Pointers { void tag_extend(); int tag_consecutive(); + void bonus_check(); + int parse_data(const char *); int count_words(const char *); int count_words(const char *, char *); diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index 5a277627ee..893a4c7dc4 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -1286,7 +1286,7 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values) body[nlocal] = atoi(values[2]); if (body[nlocal] == 0) body[nlocal] = -1; else if (body[nlocal] == 1) body[nlocal] = 0; - else error->one(FLERR,"Invalid atom type in Atoms section of data file"); + else error->one(FLERR,"Invalid bodyflag in Atoms section of data file"); rmass[nlocal] = atof(values[3]); if (rmass[nlocal] <= 0.0) diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index 3244b0f64d..7cc052b6c5 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -92,6 +92,8 @@ class AtomVecBody : public AtomVec { double radius_body(int, int, int *, double *); void set_quat(int, double *); + int nlocal_bonus; + private: tagint *tag; int *type,*mask; @@ -102,7 +104,7 @@ class AtomVecBody : public AtomVec { double **angmom,**torque; int *body; - int nlocal_bonus,nghost_bonus,nmax_bonus; + int nghost_bonus,nmax_bonus; int intdoubleratio; // sizeof(double) / sizeof(int) MyPoolChunk *icp; diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index c569f89a09..2bf3f683d0 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -1148,7 +1148,7 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp, ellipsoid[nlocal] = atoi(values[2]); if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1; else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0; - else error->one(FLERR,"Invalid atom type in Atoms section of data file"); + else error->one(FLERR,"Invalid ellipsoidflag in Atoms section of data file"); rmass[nlocal] = atof(values[3]); if (rmass[nlocal] <= 0.0) diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index 6beb68b176..d71859624e 100644 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -83,6 +83,8 @@ class AtomVecEllipsoid : public AtomVec { void set_shape(int, double, double, double); + int nlocal_bonus; + private: tagint *tag; int *type,*mask; @@ -92,7 +94,7 @@ class AtomVecEllipsoid : public AtomVec { double **angmom,**torque; int *ellipsoid; - int nlocal_bonus,nghost_bonus,nmax_bonus; + int nghost_bonus,nmax_bonus; void grow_bonus(); void copy_bonus(int, int); diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 9babfe3735..020b622c93 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -1044,7 +1044,7 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values) line[nlocal] = atoi(values[3]); if (line[nlocal] == 0) line[nlocal] = -1; else if (line[nlocal] == 1) line[nlocal] = 0; - else error->one(FLERR,"Invalid atom type in Atoms section of data file"); + else error->one(FLERR,"Invalid lineflag in Atoms section of data file"); rmass[nlocal] = atof(values[4]); if (rmass[nlocal] <= 0.0) diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index 7f07532fa4..6c8701cfc2 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -83,6 +83,8 @@ class AtomVecLine : public AtomVec { void set_length(int, double); + int nlocal_bonus; + private: tagint *tag; int *type,*mask; @@ -93,7 +95,7 @@ class AtomVecLine : public AtomVec { double **omega,**torque; int *line; - int nlocal_bonus,nghost_bonus,nmax_bonus; + int nghost_bonus,nmax_bonus; void grow_bonus(); void copy_bonus(int, int); diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 2c31b95cfe..8fbe0a92dc 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -1443,7 +1443,7 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values) tri[nlocal] = atoi(values[3]); if (tri[nlocal] == 0) tri[nlocal] = -1; else if (tri[nlocal] == 1) tri[nlocal] = 0; - else error->one(FLERR,"Invalid atom type in Atoms section of data file"); + else error->one(FLERR,"Invalid triflag in Atoms section of data file"); rmass[nlocal] = atof(values[4]); if (rmass[nlocal] <= 0.0) diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index 390efc7c10..81b4c1ada9 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -85,6 +85,8 @@ class AtomVecTri : public AtomVec { void set_equilateral(int, double); + int nlocal_bonus; + private: tagint *tag; int *type,*mask; @@ -95,7 +97,7 @@ class AtomVecTri : public AtomVec { double **omega,**angmom,**torque; int *tri; - int nlocal_bonus,nghost_bonus,nmax_bonus; + int nghost_bonus,nmax_bonus; void grow_bonus(); void copy_bonus(int, int); diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp index 51f84b020d..e55f679b2e 100644 --- a/src/compute_group_group.cpp +++ b/src/compute_group_group.cpp @@ -33,6 +33,7 @@ #include "comm.h" #include "domain.h" #include "math_const.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -124,7 +125,8 @@ void ComputeGroupGroup::init() if (pairflag && force->pair == NULL) error->all(FLERR,"No pair style defined for compute group/group"); - if (force->pair_match("hybrid",0) == NULL && force->pair->single_enable == 0) + if (force->pair_match("^hybrid",0) == NULL + && force->pair->single_enable == 0) error->all(FLERR,"Pair style does not support compute group/group"); // error if Kspace style does not compute group/group interactions diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index e3c3c5b70a..16dc84628a 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -30,8 +30,8 @@ using namespace LAMMPS_NS; -enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ReduceRegion -enum{X,V,F,COMPUTE,FIX,VARIABLE}; +enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduceRegion +enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE}; enum{PERATOM,LOCAL}; #define INVOKED_VECTOR 2 @@ -92,6 +92,10 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : flavor = new int[nargnew]; ids = new char*[nargnew]; value2index = new int[nargnew]; + for (int i=0; i < nargnew; ++i) { + which[i] = argindex[i] = flavor[i] = value2index[i] = UNKNOWN; + ids[i] = NULL; + } nvalues = 0; iarg = 0; @@ -345,7 +349,7 @@ void ComputeReduce::init() error->all(FLERR,"Variable name for compute reduce does not exist"); value2index[m] = ivariable; - } else value2index[m] = -1; + } else value2index[m] = UNKNOWN; } // set index and check validity of region @@ -468,8 +472,16 @@ double ComputeReduce::compute_one(int m, int flag) index = -1; int vidx = value2index[m]; - int aidx = argindex[m]; + // initialization in case it has not yet been run, e.g. when + // the compute was invoked right after it has been created + + if (vidx == UNKNOWN) { + init(); + vidx = value2index[m]; + } + + int aidx = argindex[m]; int *mask = atom->mask; int nlocal = atom->nlocal; diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp index 32c4d9c786..f31672ef74 100644 --- a/src/compute_reduce_chunk.cpp +++ b/src/compute_reduce_chunk.cpp @@ -28,7 +28,7 @@ using namespace LAMMPS_NS; enum{SUM,MINN,MAXX}; -enum{COMPUTE,FIX,VARIABLE}; +enum{UNKNOWN=-1,COMPUTE,FIX,VARIABLE}; #define INVOKED_PERATOM 8 @@ -74,6 +74,10 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : argindex = new int[nargnew]; ids = new char*[nargnew]; value2index = new int[nargnew]; + for (int i=0; i < nargnew; ++i) { + which[i] = argindex[i] = value2index[i] = UNKNOWN; + ids[i] = NULL; + } nvalues = 0; iarg = 0; @@ -123,46 +127,46 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) : if (which[i] == COMPUTE) { int icompute = modify->find_compute(ids[i]); if (icompute < 0) - error->all(FLERR,"Compute ID for compute reduce/chunk does not exist"); + error->all(FLERR,"Compute ID for compute reduce/chunk does not exist"); if (!modify->compute[icompute]->peratom_flag) - error->all(FLERR,"Compute reduce/chunk compute does not " - "calculate per-atom values"); + error->all(FLERR,"Compute reduce/chunk compute does not " + "calculate per-atom values"); if (argindex[i] == 0 && - modify->compute[icompute]->size_peratom_cols != 0) - error->all(FLERR,"Compute reduce/chunk compute does not " - "calculate a per-atom vector"); + modify->compute[icompute]->size_peratom_cols != 0) + error->all(FLERR,"Compute reduce/chunk compute does not " + "calculate a per-atom vector"); if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0) - error->all(FLERR,"Compute reduce/chunk compute does not " - "calculate a per-atom array"); + error->all(FLERR,"Compute reduce/chunk compute does not " + "calculate a per-atom array"); if (argindex[i] && argindex[i] > modify->compute[icompute]->size_peratom_cols) - error->all(FLERR, - "Compute reduce/chunk compute array is accessed out-of-range"); + error->all(FLERR, + "Compute reduce/chunk compute array is accessed out-of-range"); } else if (which[i] == FIX) { int ifix = modify->find_fix(ids[i]); if (ifix < 0) - error->all(FLERR,"Fix ID for compute reduce/chunk does not exist"); + error->all(FLERR,"Fix ID for compute reduce/chunk does not exist"); if (!modify->fix[ifix]->peratom_flag) - error->all(FLERR,"Compute reduce/chunk fix does not " - "calculate per-atom values"); + error->all(FLERR,"Compute reduce/chunk fix does not " + "calculate per-atom values"); if (argindex[i] == 0 && - modify->fix[ifix]->size_peratom_cols != 0) - error->all(FLERR,"Compute reduce/chunk fix does not " - "calculate a per-atom vector"); + modify->fix[ifix]->size_peratom_cols != 0) + error->all(FLERR,"Compute reduce/chunk fix does not " + "calculate a per-atom vector"); if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0) - error->all(FLERR,"Compute reduce/chunk fix does not " - "calculate a per-atom array"); + error->all(FLERR,"Compute reduce/chunk fix does not " + "calculate a per-atom array"); if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols) - error->all(FLERR,"Compute reduce/chunk fix array is " + error->all(FLERR,"Compute reduce/chunk fix array is " "accessed out-of-range"); } else if (which[i] == VARIABLE) { int ivariable = input->variable->find(ids[i]); if (ivariable < 0) - error->all(FLERR,"Variable name for compute reduce/chunk does not exist"); + error->all(FLERR,"Variable name for compute reduce/chunk does not exist"); if (input->variable->atomstyle(ivariable) == 0) - error->all(FLERR,"Compute reduce/chunk variable is " + error->all(FLERR,"Compute reduce/chunk variable is " "not atom-style variable"); } } @@ -354,10 +358,19 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) int *mask = atom->mask; int nlocal = atom->nlocal; - int index; + int index = -1; + int vidx = value2index[m]; + + // initialization in case it has not yet been run, e.g. when + // the compute was invoked right after it has been created + + if (vidx == UNKNOWN) { + init(); + vidx = value2index[m]; + } if (which[m] == COMPUTE) { - Compute *compute = modify->compute[value2index[m]]; + Compute *compute = modify->compute[vidx]; if (!(compute->invoked_flag & INVOKED_PERATOM)) { compute->compute_peratom(); @@ -367,26 +380,26 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) if (argindex[m] == 0) { double *vcompute = compute->vector_atom; for (int i = 0; i < nlocal; i++) { - if (!(mask[i] & groupbit)) continue; - index = ichunk[i]-1; - if (index < 0) continue; - combine(vchunk[index*nstride],vcompute[i]); + if (!(mask[i] & groupbit)) continue; + index = ichunk[i]-1; + if (index < 0) continue; + combine(vchunk[index*nstride],vcompute[i]); } } else { double **acompute = compute->array_atom; int argindexm1 = argindex[m] - 1; for (int i = 0; i < nlocal; i++) { - if (!(mask[i] & groupbit)) continue; - index = ichunk[i]-1; - if (index < 0) continue; - combine(vchunk[index*nstride],acompute[i][argindexm1]); + if (!(mask[i] & groupbit)) continue; + index = ichunk[i]-1; + if (index < 0) continue; + combine(vchunk[index*nstride],acompute[i][argindexm1]); } } // access fix fields, check if fix frequency is a match } else if (which[m] == FIX) { - Fix *fix = modify->fix[value2index[m]]; + Fix *fix = modify->fix[vidx]; if (update->ntimestep % fix->peratom_freq) error->all(FLERR,"Fix used in compute reduce/chunk not " "computed at compatible time"); @@ -394,19 +407,19 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) if (argindex[m] == 0) { double *vfix = fix->vector_atom; for (int i = 0; i < nlocal; i++) { - if (!(mask[i] & groupbit)) continue; - index = ichunk[i]-1; - if (index < 0) continue; - combine(vchunk[index*nstride],vfix[i]); + if (!(mask[i] & groupbit)) continue; + index = ichunk[i]-1; + if (index < 0) continue; + combine(vchunk[index*nstride],vfix[i]); } } else { double **afix = fix->array_atom; int argindexm1 = argindex[m] - 1; for (int i = 0; i < nlocal; i++) { - if (!(mask[i] & groupbit)) continue; - index = ichunk[i]-1; - if (index < 0) continue; - combine(vchunk[index*nstride],afix[i][argindexm1]); + if (!(mask[i] & groupbit)) continue; + index = ichunk[i]-1; + if (index < 0) continue; + combine(vchunk[index*nstride],afix[i][argindexm1]); } } @@ -419,7 +432,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride) memory->create(varatom,maxatom,"reduce/chunk:varatom"); } - input->variable->compute_atom(value2index[m],igroup,varatom,1,0); + input->variable->compute_atom(vidx,igroup,varatom,1,0); for (int i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; index = ichunk[i]-1; diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp index 77cd6371c6..8e91a299e8 100644 --- a/src/compute_reduce_region.cpp +++ b/src/compute_reduce_region.cpp @@ -28,8 +28,8 @@ using namespace LAMMPS_NS; -enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduce -enum{X,V,F,COMPUTE,FIX,VARIABLE}; +enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduce +enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE}; enum{PERATOM,LOCAL}; #define INVOKED_VECTOR 2 @@ -70,6 +70,14 @@ double ComputeReduceRegion::compute_one(int m, int flag) int nlocal = atom->nlocal; int n = value2index[m]; + + // initialization in case it has not yet been run, + // e.g. when invoked + if (n == UNKNOWN) { + init(); + n = value2index[m]; + } + int j = argindex[m]; double one = 0.0; diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 9c536dcbc6..cb0da42970 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -68,6 +68,7 @@ void CreateAtoms::command(int narg, char **arg) if (strcmp(arg[1],"box") == 0) { style = BOX; iarg = 2; + nregion = -1; } else if (strcmp(arg[1],"region") == 0) { style = REGION; if (narg < 3) error->all(FLERR,"Illegal create_atoms command"); @@ -704,10 +705,31 @@ void CreateAtoms::add_lattice() bboxlo[2] = domain->sublo[2]; bboxhi[2] = domain->subhi[2]; } else domain->bbox(domain->sublo_lamda,domain->subhi_lamda,bboxlo,bboxhi); + // narrow down the subbox by the bounding box of the given region, if available. + // for small regions in large boxes, this can result in a significant speedup + + if ((style == REGION) && domain->regions[nregion]->bboxflag) { + + const double rxmin = domain->regions[nregion]->extent_xlo; + const double rxmax = domain->regions[nregion]->extent_xhi; + const double rymin = domain->regions[nregion]->extent_ylo; + const double rymax = domain->regions[nregion]->extent_yhi; + const double rzmin = domain->regions[nregion]->extent_zlo; + const double rzmax = domain->regions[nregion]->extent_zhi; + + if (rxmin > bboxlo[0]) bboxlo[0] = (rxmin > bboxhi[0]) ? bboxhi[0] : rxmin; + if (rxmax < bboxhi[0]) bboxhi[0] = (rxmax < bboxlo[0]) ? bboxlo[0] : rxmax; + if (rymin > bboxlo[1]) bboxlo[1] = (rymin > bboxhi[1]) ? bboxhi[1] : rymin; + if (rymax < bboxhi[1]) bboxhi[1] = (rymax < bboxlo[1]) ? bboxlo[1] : rymax; + if (rzmin > bboxlo[2]) bboxlo[2] = (rzmin > bboxhi[2]) ? bboxhi[2] : rzmin; + if (rzmax < bboxhi[2]) bboxhi[2] = (rzmax < bboxlo[2]) ? bboxlo[2] : rzmax; + } + double xmin,ymin,zmin,xmax,ymax,zmax; xmin = ymin = zmin = BIG; xmax = ymax = zmax = -BIG; + // convert to lattice coordinates and set bounding box domain->lattice->bbox(1,bboxlo[0],bboxlo[1],bboxlo[2], xmin,ymin,zmin,xmax,ymax,zmax); domain->lattice->bbox(1,bboxhi[0],bboxlo[1],bboxlo[2], @@ -751,15 +773,32 @@ void CreateAtoms::add_lattice() // convert lattice coords to box coords // add atom or molecule (on each basis point) if it meets all criteria - double **basis = domain->lattice->basis; - double x[3],lamda[3]; - double *coord; + const double * const * const basis = domain->lattice->basis; + + // rough estimate of total time used for create atoms. + // one inner loop takes about 25ns on a typical desktop CPU core in 2019 + double testimate = 2.5e-8/3600.0; // convert seconds to hours + testimate *= static_cast(khi-klo+1); + testimate *= static_cast(jhi-jlo+1); + testimate *= static_cast(ihi-ilo+1); + testimate *= static_cast(nbasis); + double maxestimate = 0.0; + MPI_Reduce(&testimate,&maxestimate,1,MPI_DOUBLE,MPI_MAX,0,world); + + if ((comm->me == 0) && (maxestimate > 0.01)) { + if (screen) fprintf(screen,"WARNING: create_atoms will take " + "approx. %.2f hours to complete\n",maxestimate); + if (logfile) fprintf(logfile,"WARNING: create_atoms will take " + "approx. %.2f hours to complete\n",maxestimate); + } int i,j,k,m; - for (k = klo; k <= khi; k++) - for (j = jlo; j <= jhi; j++) - for (i = ilo; i <= ihi; i++) + for (k = klo; k <= khi; k++) { + for (j = jlo; j <= jhi; j++) { + for (i = ilo; i <= ihi; i++) { for (m = 0; m < nbasis; m++) { + double *coord; + double x[3],lamda[3]; x[0] = i + basis[m][0]; x[1] = j + basis[m][1]; @@ -794,8 +833,12 @@ void CreateAtoms::add_lattice() if (mode == ATOM) atom->avec->create_atom(basistype[m],x); else add_molecule(x); } + } + } + } } + /* ---------------------------------------------------------------------- add a randomly rotated molecule with its center at center if quat_user set, perform requested rotation diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index ec713b8b84..41df167f07 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -16,6 +16,10 @@ #include "delete_atoms.h" #include "atom.h" #include "atom_vec.h" +#include "atom_vec_ellipsoid.h" +#include "atom_vec_line.h" +#include "atom_vec_tri.h" +#include "atom_vec_body.h" #include "molecule.h" #include "comm.h" #include "domain.h" @@ -121,11 +125,39 @@ void DeleteAtoms::command(int narg, char **arg) } // reset atom->natoms and also topology counts - // reset atom->map if it exists - // set nghost to 0 so old ghosts of deleted atoms won't be mapped bigint nblocal = atom->nlocal; MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); + + // reset bonus data counts + + AtomVecEllipsoid *avec_ellipsoid = + (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + AtomVecLine *avec_line = (AtomVecLine *) atom->style_match("line"); + AtomVecTri *avec_tri = (AtomVecTri *) atom->style_match("tri"); + AtomVecBody *avec_body = (AtomVecBody *) atom->style_match("body"); + bigint nlocal_bonus; + + if (atom->nellipsoids > 0) { + nlocal_bonus = avec_ellipsoid->nlocal_bonus; + MPI_Allreduce(&nlocal_bonus,&atom->nellipsoids,1,MPI_LMP_BIGINT,MPI_SUM,world); + } + if (atom->nlines > 0) { + nlocal_bonus = avec_line->nlocal_bonus; + MPI_Allreduce(&nlocal_bonus,&atom->nlines,1,MPI_LMP_BIGINT,MPI_SUM,world); + } + if (atom->ntris > 0) { + nlocal_bonus = avec_tri->nlocal_bonus; + MPI_Allreduce(&nlocal_bonus,&atom->ntris,1,MPI_LMP_BIGINT,MPI_SUM,world); + } + if (atom->nbodies > 0) { + nlocal_bonus = avec_body->nlocal_bonus; + MPI_Allreduce(&nlocal_bonus,&atom->nbodies,1,MPI_LMP_BIGINT,MPI_SUM,world); + } + + // reset atom->map if it exists + // set nghost to 0 so old ghosts of deleted atoms won't be mapped + if (atom->map_style) { atom->nghost = 0; atom->map_init(); diff --git a/src/finish.cpp b/src/finish.cpp index f35fb7e3a5..9ad8b44927 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -35,6 +35,7 @@ #include "output.h" #include "memory.h" #include "error.h" +#include "utils.h" #ifdef LMP_USER_OMP #include "modify.h" @@ -101,7 +102,7 @@ void Finish::end(int flag) if (update->whichflag == 1 && strncmp(update->integrate_style,"verlet/split",12) == 0 && universe->iworld == 1) neighflag = 0; - if (force->kspace && force->kspace_match("pppm",0) + if (force->kspace && force->kspace_match("^pppm",0) && force->kspace->fftbench) fftflag = 1; } if (flag == 2) prdflag = timeflag = histoflag = neighflag = 1; diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index d829982274..36ea47daf6 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -177,8 +177,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : } } - if (tallyflag && zeroflag && comm->me == 0) - error->warning(FLERR,"Energy tally does not account for 'zero yes'"); } /* ---------------------------------------------------------------------- */ @@ -605,6 +603,11 @@ void FixLangevin::post_force_untemplated f[i][0] -= fsumall[0]; f[i][1] -= fsumall[1]; f[i][2] -= fsumall[2]; + if (Tp_TALLY) { + flangevin[i][0] -= fsumall[0]; + flangevin[i][1] -= fsumall[1]; + flangevin[i][2] -= fsumall[2]; + } } } } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 2883ac9ea2..024e7a9539 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -104,12 +104,6 @@ E: Fix langevin period must be > 0.0 The time window for temperature relaxation must be > 0 -W: Energy tally does not account for 'zero yes' - -The energy removed by using the 'zero yes' flag is not accounted -for in the energy tally and thus energy conservation cannot be -monitored in this case. - E: Fix langevin omega requires atom style sphere Self-explanatory. diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index a1a562f2bb..deca0ad83d 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -904,9 +904,16 @@ void FixNH::final_integrate() t_current = temperature->compute_scalar(); tdof = temperature->dof; + // need to recompute pressure to account for change in KE + // t_current is up-to-date, but compute_temperature is not + // compute appropriately coupled elements of mvv_current + if (pstat_flag) { if (pstyle == ISO) pressure->compute_scalar(); - else pressure->compute_vector(); + else { + temperature->compute_vector(); + pressure->compute_vector(); + } couple(); pressure->addstep(update->ntimestep+1); } @@ -1871,7 +1878,8 @@ void FixNH::nhc_press_integrate() } } - lkt_press = pdof * kt; + if (pstyle == ISO) lkt_press = kt; + else lkt_press = pdof * kt; etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0]; double ncfac = 1.0/nc_pchain; diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp index 012d67c318..c7d23364a7 100644 --- a/src/fix_nvt_sllod.cpp +++ b/src/fix_nvt_sllod.cpp @@ -80,7 +80,7 @@ void FixNVTSllod::init() int i; for (i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"deform") == 0) { + if (strncmp(modify->fix[i]->style,"deform",6) == 0) { if (((FixDeform *) modify->fix[i])->remapflag != Domain::V_REMAP) error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform " "remap option"); diff --git a/src/force.cpp b/src/force.cpp index 2bfd809451..7ff5096ee4 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -35,6 +35,7 @@ #include "group.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -287,26 +288,13 @@ Pair *Force::pair_match(const char *word, int exact, int nsub) int iwhich,count; if (exact && strcmp(pair_style,word) == 0) return pair; - else if (!exact && strstr(pair_style,word)) return pair; - - else if (strstr(pair_style,"hybrid/overlay")) { - PairHybridOverlay *hybrid = (PairHybridOverlay *) pair; - count = 0; - for (int i = 0; i < hybrid->nstyles; i++) - if ((exact && strcmp(hybrid->keywords[i],word) == 0) || - (!exact && strstr(hybrid->keywords[i],word))) { - iwhich = i; - count++; - if (nsub == count) return hybrid->styles[iwhich]; - } - if (count == 1) return hybrid->styles[iwhich]; - - } else if (strstr(pair_style,"hybrid")) { + else if (!exact && utils::strmatch(pair_style,word)) return pair; + else if (utils::strmatch(pair_style,"^hybrid")) { PairHybrid *hybrid = (PairHybrid *) pair; count = 0; for (int i = 0; i < hybrid->nstyles; i++) if ((exact && strcmp(hybrid->keywords[i],word) == 0) || - (!exact && strstr(hybrid->keywords[i],word))) { + (!exact && utils::strmatch(hybrid->keywords[i],word))) { iwhich = i; count++; if (nsub == count) return hybrid->styles[iwhich]; @@ -327,7 +315,7 @@ char *Force::pair_match_ptr(Pair *ptr) { if (ptr == pair) return pair_style; - if (strstr(pair_style,"hybrid")) { + if (utils::strmatch(pair_style,"^hybrid")) { PairHybrid *hybrid = (PairHybrid *) pair; for (int i = 0; i < hybrid->nstyles; i++) if (ptr == hybrid->styles[i]) return hybrid->keywords[i]; @@ -741,7 +729,7 @@ KSpace *Force::kspace_creator(LAMMPS *lmp) KSpace *Force::kspace_match(const char *word, int exact) { if (exact && strcmp(kspace_style,word) == 0) return kspace; - else if (!exact && strstr(kspace_style,word)) return kspace; + else if (!exact && utils::strmatch(kspace_style,word)) return kspace; return NULL; } @@ -934,20 +922,21 @@ void Force::boundsbig(const char *file, int line, char *str, double Force::numeric(const char *file, int line, char *str) { - if (!str) - error->all(file,line,"Expected floating point parameter " - "in input script or data file"); - int n = strlen(str); + int n = 0; + + if (str) n = strlen(str); if (n == 0) - error->all(file,line,"Expected floating point parameter " - "in input script or data file"); + error->all(file,line,"Expected floating point parameter instead of" + " NULL or empty string in input script or data file"); for (int i = 0; i < n; i++) { if (isdigit(str[i])) continue; if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue; if (str[i] == 'e' || str[i] == 'E') continue; - error->all(file,line,"Expected floating point parameter " - "in input script or data file"); + char msg[256]; + snprintf(msg,256,"Expected floating point parameter instead of " + "'%s' in input script or data file",str); + error->all(file,line,msg); } return atof(str); @@ -961,18 +950,19 @@ double Force::numeric(const char *file, int line, char *str) int Force::inumeric(const char *file, int line, char *str) { - if (!str) - error->all(file,line, - "Expected integer parameter in input script or data file"); - int n = strlen(str); + int n = 0; + + if (str) n = strlen(str); if (n == 0) - error->all(file,line, - "Expected integer parameter in input script or data file"); + error->all(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); for (int i = 0; i < n; i++) { if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; - error->all(file,line, - "Expected integer parameter in input script or data file"); + char msg[256]; + snprintf(msg,256,"Expected integer parameter instead of " + "'%s' in input script or data file",str); + error->all(file,line,msg); } return atoi(str); @@ -986,18 +976,19 @@ int Force::inumeric(const char *file, int line, char *str) bigint Force::bnumeric(const char *file, int line, char *str) { - if (!str) - error->all(file,line, - "Expected integer parameter in input script or data file"); - int n = strlen(str); + int n = 0; + + if (str) n = strlen(str); if (n == 0) - error->all(file,line, - "Expected integer parameter in input script or data file"); + error->all(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); for (int i = 0; i < n; i++) { if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; - error->all(file,line, - "Expected integer parameter in input script or data file"); + char msg[256]; + snprintf(msg,256,"Expected integer parameter instead of " + "'%s' in input script or data file",str); + error->all(file,line,msg); } return ATOBIGINT(str); @@ -1011,18 +1002,19 @@ bigint Force::bnumeric(const char *file, int line, char *str) tagint Force::tnumeric(const char *file, int line, char *str) { - if (!str) - error->all(file,line, - "Expected integer parameter in input script or data file"); - int n = strlen(str); + int n = 0; + + if (str) n = strlen(str); if (n == 0) - error->all(file,line, - "Expected integer parameter in input script or data file"); + error->all(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); for (int i = 0; i < n; i++) { if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; - error->all(file,line, - "Expected integer parameter in input script or data file"); + char msg[256]; + snprintf(msg,256,"Expected integer parameter instead of " + "'%s' in input script or data file",str); + error->all(file,line,msg); } return ATOTAGINT(str); diff --git a/src/group.cpp b/src/group.cpp index 3bc3f3d7bf..6c19af8bc6 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -207,6 +207,12 @@ void Group::assign(int narg, char **arg) else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE; else if (strcmp(arg[1],"id") == 0) category = ID; + if ((category == MOLECULE) && (!atom->molecular)) + error->all(FLERR,"Group command requires atom attribute molecule"); + + if ((category == ID) && (!atom->tag_enable)) + error->all(FLERR,"Group command requires atom IDs"); + // args = logical condition if (narg > 3 && @@ -362,10 +368,13 @@ void Group::assign(int narg, char **arg) } else if (strcmp(arg[1],"include") == 0) { if (narg != 3) error->all(FLERR,"Illegal group command"); - if (strcmp(arg[2],"molecule") != 0) - error->all(FLERR,"Illegal group command"); + if (strcmp(arg[2],"molecule") == 0) { + if (!atom->molecular) + error->all(FLERR,"Group command requires atom attribute molecule"); - add_molecules(igroup,bit); + add_molecules(igroup,bit); + + } else error->all(FLERR,"Illegal group command"); // style = subtract diff --git a/src/info.cpp b/src/info.cpp index 672ce72b74..3d8a8d7b9e 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -260,13 +260,27 @@ void Info::command(int narg, char **arg) fprintf(out,"Printed on %s\n",ctime(&now)); if (flags & CONFIG) { - fprintf(out,"\nLAMMPS version: %s / %s\n\n", - universe->version, universe->num_ver); + if (lmp->has_git_info) { + fprintf(out,"\nLAMMPS version: %s / %s\nGit info: %s / %s / %s\n\n", + universe->version, universe->num_ver,lmp->git_branch, + lmp->git_descriptor,lmp->git_commit); + } else { + fprintf(out,"\nLAMMPS version: %s / %s\n\n", + universe->version, universe->num_ver); + } + const char *infobuf = get_os_info(); + fprintf(out,"OS information: %s\n\n",infobuf); + delete[] infobuf; + fprintf(out,"sizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8); fprintf(out,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8); fprintf(out,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8); fprintf(out,"sizeof(bigint): %3d-bit\n",(int)sizeof(bigint)*8); + infobuf = get_compiler_info(); + fprintf(out,"\nCompiler: %s with %s\n",infobuf,get_openmp_info()); + delete[] infobuf; + fputs("\nActive compile time flags:\n\n",out); if (has_gzip_support()) fputs("-DLAMMPS_GZIP\n",out); if (has_png_support()) fputs("-DLAMMPS_PNG\n",out); @@ -274,6 +288,14 @@ void Info::command(int narg, char **arg) if (has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",out); if (has_exceptions()) fputs("-DLAMMPS_EXCEPTIONS\n",out); +#if defined(LAMMPS_BIGBIG) + fputs("-DLAMMPS_BIGBIG\n",out); +#elif defined(LAMMPS_SMALLBIG) + fputs("-DLAMMPS_SMALLBIG\n",out); +#else // defined(LAMMPS_SMALLSMALL) + fputs("-DLAMMPS_SMALLSMALL\n",out); +#endif + const char *pkg; int ncword, ncline = 0; @@ -288,44 +310,6 @@ void Info::command(int narg, char **arg) ncline += ncword + 1; } fputs("\n",out); - -#if defined(_WIN32) - DWORD fullversion,majorv,minorv,buildv=0; - - fullversion = GetVersion(); - majorv = (DWORD) (LOBYTE(LOWORD(fullversion))); - minorv = (DWORD) (HIBYTE(LOWORD(fullversion))); - if (fullversion < 0x80000000) - buildv = (DWORD) (HIWORD(fullversion)); - - SYSTEM_INFO si; - GetSystemInfo(&si); - - const char *machine; - switch (si.wProcessorArchitecture) { - case PROCESSOR_ARCHITECTURE_AMD64: - machine = (const char *) "x86_64"; - break; - case PROCESSOR_ARCHITECTURE_ARM: - machine = (const char *) "arm"; - break; - case PROCESSOR_ARCHITECTURE_IA64: - machine = (const char *) "ia64"; - break; - case PROCESSOR_ARCHITECTURE_INTEL: - machine = (const char *) "i386"; - break; - default: - machine = (const char *) "(unknown)"; - } - fprintf(out,"\nOS information: Windows %d.%d (%d) on %s\n", - majorv,minorv,buildv,machine); -#else - struct utsname ut; - uname(&ut); - fprintf(out,"\nOS information: %s %s on %s\n", - ut.sysname, ut.release, ut.machine); -#endif } if (flags & MEMORY) { @@ -553,6 +537,12 @@ void Info::command(int narg, char **arg) fprintf(out,"Region[%3d]: %s, style = %s, side = %s\n", i, regs[i]->id, regs[i]->style, regs[i]->interior ? "in" : "out"); + if (regs[i]->bboxflag) + fprintf(out," Boundary: lo %g %g %g hi %g %g %g\n", + regs[i]->extent_xlo, regs[i]->extent_ylo, + regs[i]->extent_zlo, regs[i]->extent_xhi, + regs[i]->extent_yhi, regs[i]->extent_zhi); + else fprintf(out," No Boundary\n"); } } @@ -1103,6 +1093,103 @@ bool Info::has_package(const char * package_name) { return false; } +/* ---------------------------------------------------------------------- */ +#define _INFOBUF_SIZE 256 + +char *Info::get_os_info() +{ + char *buf = new char[_INFOBUF_SIZE]; + +#if defined(_WIN32) + DWORD fullversion,majorv,minorv,buildv=0; + + fullversion = GetVersion(); + majorv = (DWORD) (LOBYTE(LOWORD(fullversion))); + minorv = (DWORD) (HIBYTE(LOWORD(fullversion))); + if (fullversion < 0x80000000) + buildv = (DWORD) (HIWORD(fullversion)); + + SYSTEM_INFO si; + GetSystemInfo(&si); + + const char *machine; + switch (si.wProcessorArchitecture) { + case PROCESSOR_ARCHITECTURE_AMD64: + machine = (const char *) "x86_64"; + break; + case PROCESSOR_ARCHITECTURE_ARM: + machine = (const char *) "arm"; + break; + case PROCESSOR_ARCHITECTURE_IA64: + machine = (const char *) "ia64"; + break; + case PROCESSOR_ARCHITECTURE_INTEL: + machine = (const char *) "i386"; + break; + default: + machine = (const char *) "(unknown)"; + } + snprintf(buf,_INFOBUF_SIZE,"Windows %d.%d (%d) on %s", + majorv,minorv,buildv,machine); +#else + struct utsname ut; + uname(&ut); + snprintf(buf,_INFOBUF_SIZE,"%s %s on %s", + ut.sysname, ut.release, ut.machine); +#endif + return buf; +} + +char *Info::get_compiler_info() +{ + char *buf = new char[_INFOBUF_SIZE]; +#if __clang__ + snprintf(buf,_INFOBUF_SIZE,"Clang C++ %s", __VERSION__); +#elif __INTEL_COMPILER + snprintf(buf,_INFOBUF_SIZE,"Intel C++ %s", __VERSION__); +#elif __GNUC__ + snprintf(buf,_INFOBUF_SIZE,"GNU C++ %s", __VERSION__); +#else + snprintf(buf,_INFOBUF_SIZE,"(Unknown)"); +#endif + return buf; +} + +const char *Info::get_openmp_info() +{ + +#if !defined(_OPENMP) + return (const char *)"OpenMP not enabled"; +#else + +// Supported OpenMP version corresponds to the release date of the +// specifications as posted at https://www.openmp.org/specifications/ + +#if _OPENMP > 201811 + return (const char *)"OpenMP newer than version 5.0"; +#elif _OPENMP == 201811 + return (const char *)"OpenMP 5.0"; +#elif _OPENMP == 201611 + return (const char *)"OpenMP 5.0 preview 1"; +#elif _OPENMP == 201511 + return (const char *)"OpenMP 4.5"; +#elif _OPENMP == 201307 + return (const char *)"OpenMP 4.0"; +#elif _OPENMP == 201107 + return (const char *)"OpenMP 3.1"; +#elif _OPENMP == 200805 + return (const char *)"OpenMP 3.0"; +#elif _OPENMP == 200505 + return (const char *)"OpenMP 2.5"; +#elif _OPENMP == 200203 + return (const char *)"OpenMP 2.0"; +#else + return (const char *)"unknown OpenMP version"; +#endif + +#endif +} + /* ---------------------------------------------------------------------- */ char **Info::get_variable_names(int &num) { diff --git a/src/info.h b/src/info.h index 058400df78..ff8f15676d 100644 --- a/src/info.h +++ b/src/info.h @@ -40,6 +40,10 @@ class Info : protected Pointers { static bool has_exceptions(); static bool has_package(const char * package_name); + static char *get_os_info(); + static char *get_compiler_info(); + static const char *get_openmp_info(); + char **get_variable_names(int &num); private: diff --git a/src/lammps.cpp b/src/lammps.cpp index 894239924d..2b3f001b09 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -46,12 +46,13 @@ #include "accelerator_kokkos.h" #include "accelerator_omp.h" #include "timer.h" -#include "python.h" +#include "lmppython.h" #include "version.h" #include "memory.h" #include "error.h" #include "lmpinstalledpkgs.h" +#include "lmpgitversion.h" using namespace LAMMPS_NS; @@ -415,7 +416,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : } } - if (universe->me == 0) { + if ((universe->me == 0) && !helpflag) { if (screen) fprintf(screen,"LAMMPS (%s)\n",universe->version); if (logfile) fprintf(logfile,"LAMMPS (%s)\n",universe->version); } @@ -489,7 +490,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : // screen and logfile messages for universe and world - if (universe->me == 0) { + if ((universe->me == 0) && (!helpflag)) { if (universe->uscreen) { fprintf(universe->uscreen,"LAMMPS (%s)\n",universe->version); fprintf(universe->uscreen,"Running on %d partitions of processors\n", @@ -502,7 +503,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : } } - if (me == 0) { + if ((me == 0) && (!helpflag)) { if (screen) { fprintf(screen,"LAMMPS (%s)\n",universe->version); fprintf(screen,"Processor partition = %d\n",universe->iworld); @@ -587,16 +588,15 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : memory->destroy(plast); } - // allocate top-level classes - - create(); - post_create(); - // if helpflag set, print help and quit with "success" status + // otherwise allocate top level classes. if (helpflag) { if (universe->me == 0 && screen) help(); error->done(0); + } else { + create(); + post_create(); } // if either restart conversion option was used, invoke 2 commands and quit @@ -762,26 +762,27 @@ void LAMMPS::post_create() // check that KOKKOS package classes were instantiated // check that GPU, INTEL, USER-OMP fixes were compiled with LAMMPS - if (!suffix_enable) return; + if (suffix_enable) { - if (strcmp(suffix,"gpu") == 0 && !modify->check_package("GPU")) - error->all(FLERR,"Using suffix gpu without GPU package installed"); - if (strcmp(suffix,"intel") == 0 && !modify->check_package("INTEL")) - error->all(FLERR,"Using suffix intel without USER-INTEL package installed"); - if (strcmp(suffix,"kk") == 0 && - (kokkos == NULL || kokkos->kokkos_exists == 0)) - error->all(FLERR,"Using suffix kk without KOKKOS package enabled"); - if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP")) - error->all(FLERR,"Using suffix omp without USER-OMP package installed"); + if (strcmp(suffix,"gpu") == 0 && !modify->check_package("GPU")) + error->all(FLERR,"Using suffix gpu without GPU package installed"); + if (strcmp(suffix,"intel") == 0 && !modify->check_package("INTEL")) + error->all(FLERR,"Using suffix intel without USER-INTEL package installed"); + if (strcmp(suffix,"kk") == 0 && + (kokkos == NULL || kokkos->kokkos_exists == 0)) + error->all(FLERR,"Using suffix kk without KOKKOS package enabled"); + if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP")) + error->all(FLERR,"Using suffix omp without USER-OMP package installed"); - if (strcmp(suffix,"gpu") == 0) input->one("package gpu 1"); - if (strcmp(suffix,"intel") == 0) input->one("package intel 1"); - if (strcmp(suffix,"omp") == 0) input->one("package omp 0"); + if (strcmp(suffix,"gpu") == 0) input->one("package gpu 1"); + if (strcmp(suffix,"intel") == 0) input->one("package intel 1"); + if (strcmp(suffix,"omp") == 0) input->one("package omp 0"); - if (suffix2) { - if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 1"); - if (strcmp(suffix2,"intel") == 0) input->one("package intel 1"); - if (strcmp(suffix2,"omp") == 0) input->one("package omp 0"); + if (suffix2) { + if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 1"); + if (strcmp(suffix2,"intel") == 0) input->one("package intel 1"); + if (strcmp(suffix2,"omp") == 0) input->one("package omp 0"); + } } // invoke any command-line package commands @@ -898,9 +899,14 @@ void LAMMPS::help() // general help message about command line and flags + if (has_git_info) { + fprintf(fp,"\nLarge-scale Atomic/Molecular Massively Parallel Simulator - " + LAMMPS_VERSION "\nGit info (%s / %s)\n\n",git_branch, git_descriptor); + } else { + fprintf(fp,"\nLarge-scale Atomic/Molecular Massively Parallel Simulator - " + LAMMPS_VERSION "\n\n"); + } fprintf(fp, - "\nLarge-scale Atomic/Molecular Massively Parallel Simulator - " - LAMMPS_VERSION "\n\n" "Usage example: %s -var t 300 -echo screen -in in.alloy\n\n" "List of command line options supported by this LAMMPS executable:\n\n" "-echo none/screen/log/both : echoing of input script (-e)\n" @@ -1082,12 +1088,32 @@ void LAMMPS::print_config(FILE *fp) const char *pkg; int ncword, ncline = 0; + char *infobuf = Info::get_os_info(); + fprintf(fp,"OS: %s\n\n",infobuf); + delete[] infobuf; + + infobuf = Info::get_compiler_info(); + fprintf(fp,"Compiler: %s with %s\n\n",infobuf,Info::get_openmp_info()); + delete[] infobuf; + fputs("Active compile time flags:\n\n",fp); if (Info::has_gzip_support()) fputs("-DLAMMPS_GZIP\n",fp); if (Info::has_png_support()) fputs("-DLAMMPS_PNG\n",fp); if (Info::has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",fp); if (Info::has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",fp); if (Info::has_exceptions()) fputs("-DLAMMPS_EXCEPTIONS\n",fp); +#if defined(LAMMPS_BIGBIG) + fputs("-DLAMMPS_BIGBIG\n",fp); +#elif defined(LAMMPS_SMALLBIG) + fputs("-DLAMMPS_SMALLBIG\n",fp); +#else // defined(LAMMPS_SMALLSMALL) + fputs("-DLAMMPS_SMALLSMALL\n",fp); +#endif + fprintf(fp,"\nsizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8); + fprintf(fp,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8); + fprintf(fp,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8); + fprintf(fp,"sizeof(bigint): %3d-bit\n",(int)sizeof(bigint)*8); + fputs("\nInstalled packages:\n\n",fp); for (int i = 0; NULL != (pkg = installed_packages[i]); ++i) { diff --git a/src/lammps.h b/src/lammps.h index 151b4fc49b..2e052e5ed2 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -65,6 +65,11 @@ class LAMMPS { static const char * installed_packages[]; + static const bool has_git_info; + static const char git_commit[]; + static const char git_branch[]; + static const char git_descriptor[]; + LAMMPS(int, char **, MPI_Comm); ~LAMMPS(); void create(); diff --git a/src/library.cpp b/src/library.cpp index 429dd14cd9..d8c55159a2 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1363,9 +1363,11 @@ void lammps_scatter_atoms_subset(void *ptr, char *name, int *dptr = (int *) data; if (count == 1) { - for (i = 0; i < ndata; i++) - if ((m = lmp->atom->map(i+1)) >= 0) + for (i = 0; i < ndata; i++) { + id = ids[i]; + if ((m = lmp->atom->map(id)) >= 0) vector[m] = dptr[i]; + } } else if (imgpack) { for (i = 0; i < ndata; i++) { diff --git a/src/python.cpp b/src/lmppython.cpp similarity index 99% rename from src/python.cpp rename to src/lmppython.cpp index e32e2a161c..7c6a490c24 100644 --- a/src/python.cpp +++ b/src/lmppython.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "python.h" +#include "lmppython.h" #include "error.h" using namespace LAMMPS_NS; diff --git a/src/python.h b/src/lmppython.h similarity index 100% rename from src/python.h rename to src/lmppython.h diff --git a/src/lmpwindows.h b/src/lmpwindows.h index ae2a545717..546fa62535 100644 --- a/src/lmpwindows.h +++ b/src/lmpwindows.h @@ -4,6 +4,7 @@ #endif #include #include +#include // LAMMPS uses usleep with 100 ms arguments, no microsecond precision needed #if !defined(__MINGW32__) #include "sleep.h" @@ -15,6 +16,7 @@ #define ATOBIGINT _atoi64 #define pclose _pclose +#define strdup _strdup // the following functions ared defined to get rid of // 'ambiguous call to overloaded function' error in VSS for mismathched type arguments diff --git a/src/memory.h b/src/memory.h index 20ea426f90..df942387fa 100644 --- a/src/memory.h +++ b/src/memory.h @@ -436,6 +436,53 @@ class Memory : protected Pointers { const char *name) {fail(name); return NULL;} +/* ---------------------------------------------------------------------- + grow or shrink 1st dim of a 4d array + last 3 dims must stay the same + ------------------------------------------------------------------------- */ + + template + TYPE ****grow(TYPE ****&array, int n1, int n2, int n3, int n4, + const char *name) + { + if (array == NULL) return create(array, n1, n2, n3, n4, name); + + bigint nbytes = ((bigint) sizeof(TYPE)) * n1*n2*n3*n4; + TYPE *data = (TYPE *)srealloc(array[0][0][0], nbytes, name); + nbytes = ((bigint) sizeof(TYPE *)) * n1*n2*n3; + TYPE **cube = (TYPE **)srealloc(array[0][0], nbytes, name); + nbytes = ((bigint) sizeof(TYPE **)) * n1*n2; + TYPE ***plane = (TYPE ***)srealloc(array[0], nbytes, name); + nbytes = ((bigint) sizeof(TYPE ***)) * n1; + array = (TYPE ****)srealloc(array, nbytes, name); + + int i, j, k; + bigint m1, m2; + bigint n = 0; + for (i = 0; i < n1; i++) { + m2 = ((bigint)i) * n2; + array[i] = &plane[m2]; + for (j = 0; j < n2; j++) { + m1 = ((bigint)i) * n2 + j; + m2 = ((bigint)i) * n2*n3 + j*n3; + plane[m1] = &cube[m2]; + for (k = 0; k < n3; k++) { + m1 = ((bigint)i) * n2*n3 + j*n3 + k; + cube[m1] = &data[n]; + n += n4; + } + } + } + return array; + } + + template + TYPE *****grow(TYPE *****&array, int n1, int n2, int n3, int n4, + const char *name) + { + fail(name); return NULL; + } + /* ---------------------------------------------------------------------- destroy a 4d array ------------------------------------------------------------------------- */ diff --git a/src/pair.cpp b/src/pair.cpp index cc066713c9..44cf3a43ea 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -151,13 +151,13 @@ void Pair::modify_params(int narg, char **arg) } else if (strcmp(arg[iarg],"table") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); ncoultablebits = force->inumeric(FLERR,arg[iarg+1]); - if (ncoultablebits > sizeof(float)*CHAR_BIT) + if (ncoultablebits > (int)sizeof(float)*CHAR_BIT) error->all(FLERR,"Too many total bits for bitmapped lookup table"); iarg += 2; } else if (strcmp(arg[iarg],"table/disp") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); ndisptablebits = force->inumeric(FLERR,arg[iarg+1]); - if (ndisptablebits > sizeof(float)*CHAR_BIT) + if (ndisptablebits > (int)sizeof(float)*CHAR_BIT) error->all(FLERR,"Too many total bits for bitmapped lookup table"); iarg += 2; } else if (strcmp(arg[iarg],"tabinner") == 0) { @@ -1619,7 +1619,7 @@ void Pair::write_file(int narg, char **arg) eamfp[0] = eamfp[1] = 0.0; double *eamfp_hold; - Pair *epair = force->pair_match("eam",0); + Pair *epair = force->pair_match("^eam",0); if (epair) epair->swap_eam(eamfp,&eamfp_hold); // if atom style defines charge, swap in dummy q vec @@ -1695,7 +1695,7 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits, if (sizeof(int) != sizeof(float)) error->all(FLERR,"Bitmapped lookup tables require int/float be same size"); - if (ntablebits > sizeof(float)*CHAR_BIT) + if (ntablebits > (int)sizeof(float)*CHAR_BIT) error->all(FLERR,"Too many total bits for bitmapped lookup table"); if (inner >= outer) @@ -1719,7 +1719,7 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits, int nmantbits = ntablebits - nexpbits; - if (nexpbits > sizeof(float)*CHAR_BIT - FLT_MANT_DIG) + if (nexpbits > (int)sizeof(float)*CHAR_BIT - FLT_MANT_DIG) error->all(FLERR,"Too many exponent bits for lookup table"); if (nmantbits+1 > FLT_MANT_DIG) error->all(FLERR,"Too many mantissa bits for lookup table"); diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp index d8b3716341..0b1342fb2d 100644 --- a/src/pair_deprecated.cpp +++ b/src/pair_deprecated.cpp @@ -48,10 +48,13 @@ void PairDeprecated::settings(int, char **) my_style = hybrid->keywords[hybrid->nstyles]; } + if (strcmp(my_style,"reax") == 0) { + writemsg(lmp,"\nPair style 'reax' has been removed from LAMMPS " + "after the 12 December 2018 version\n\n",1); + } + if (strcmp(my_style,"DEPRECATED") == 0) { writemsg(lmp,"\nPair style 'DEPRECATED' is a dummy style\n\n",0); } } - - diff --git a/src/pair_deprecated.h b/src/pair_deprecated.h index 29d6efffaf..029ec5e6d4 100644 --- a/src/pair_deprecated.h +++ b/src/pair_deprecated.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS PairStyle(DEPRECATED,PairDeprecated) +PairStyle(reax,PairDeprecated) #else diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 0d692caccb..04b1e4ceee 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -26,6 +26,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -361,9 +362,9 @@ void PairTable::read_table(Table *tb, char *file, char *keyword) FILE *fp = force->open_potential(file); if (fp == NULL) { - char str[128]; - snprintf(str,128,"Cannot open file %s",file); - error->one(FLERR,str); + std::string str("Cannot open file "); + str += file; + error->one(FLERR,str.c_str()); } // loop until section found with matching keyword @@ -374,17 +375,18 @@ void PairTable::read_table(Table *tb, char *file, char *keyword) if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line if (line[0] == '#') continue; // comment char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - fgets(line,MAXLINE,fp); // no match, skip section + if (strcmp(word,keyword) == 0) break; // matching keyword + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section param_extract(tb,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + for (int i = 0; i < tb->ninput; i++) + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); } // read args on 2nd line of section // allocate table arrays for file values - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); param_extract(tb,line); memory->create(tb->rfile,tb->ninput,"pair:rfile"); memory->create(tb->efile,tb->ninput,"pair:efile"); @@ -412,7 +414,7 @@ void PairTable::read_table(Table *tb, char *file, char *keyword) int rerror = 0; int cerror = 0; - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); for (int i = 0; i < tb->ninput; i++) { if (NULL == fgets(line,MAXLINE,fp)) error->one(FLERR,"Premature end of file in pair table"); diff --git a/src/read_data.cpp b/src/read_data.cpp index 373ba30151..2f4484010b 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -396,7 +396,8 @@ void ReadData::command(int narg, char **arg) // values in this data file - natoms = ntypes = 0; + natoms = 0; + ntypes = 0; nbonds = nangles = ndihedrals = nimpropers = 0; nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0; @@ -872,9 +873,9 @@ void ReadData::command(int narg, char **arg) if (domain->nonperiodic == 2) { if (domain->triclinic) domain->x2lamda(atom->nlocal); domain->reset_box(); - comm->init(); - comm->exchange(); - if (atom->map_style) atom->map_set(); + Irregular *irregular = new Irregular(lmp); + irregular->migrate_atoms(1); + delete irregular; if (domain->triclinic) domain->lamda2x(atom->nlocal); bigint natoms; @@ -993,18 +994,29 @@ void ReadData::header(int firstpass) if (!avec_ellipsoid) error->all(FLERR,"No ellipsoids allowed with this atom style"); sscanf(line,BIGINT_FORMAT,&nellipsoids); + if (addflag == NONE) atom->nellipsoids = nellipsoids; + else if (firstpass) atom->nellipsoids += nellipsoids; + } else if (strstr(line,"lines")) { if (!avec_line) error->all(FLERR,"No lines allowed with this atom style"); sscanf(line,BIGINT_FORMAT,&nlines); + if (addflag == NONE) atom->nlines = nlines; + else if (firstpass) atom->nlines += nlines; + } else if (strstr(line,"triangles")) { if (!avec_tri) error->all(FLERR,"No triangles allowed with this atom style"); sscanf(line,BIGINT_FORMAT,&ntris); + if (addflag == NONE) atom->ntris = ntris; + else if (firstpass) atom->ntris += ntris; + } else if (strstr(line,"bodies")) { if (!avec_body) error->all(FLERR,"No bodies allowed with this atom style"); sscanf(line,BIGINT_FORMAT,&nbodies); + if (addflag == NONE) atom->nbodies = nbodies; + else if (firstpass) atom->nbodies += nbodies; } else if (strstr(line,"bonds")) { sscanf(line,BIGINT_FORMAT,&nbonds); @@ -1084,6 +1096,10 @@ void ReadData::header(int firstpass) // error check on total system size if (atom->natoms < 0 || atom->natoms >= MAXBIGINT || + atom->nellipsoids < 0 || atom->nellipsoids >= MAXBIGINT || + atom->nlines < 0 || atom->nlines >= MAXBIGINT || + atom->ntris < 0 || atom->ntris >= MAXBIGINT || + atom->nbodies < 0 || atom->nbodies >= MAXBIGINT || atom->nbonds < 0 || atom->nbonds >= MAXBIGINT || atom->nangles < 0 || atom->nangles >= MAXBIGINT || atom->ndihedrals < 0 || atom->ndihedrals >= MAXBIGINT || @@ -1174,6 +1190,10 @@ void ReadData::atoms() atom->tag_check(); + // check that bonus data has been reserved as needed + + atom->bonus_check(); + // create global mapping of atoms if (atom->map_style) { @@ -1963,7 +1983,7 @@ void ReadData::parse_keyword(int first) } while (eof == 0 && done == 0) { int blank = strspn(line," \t\n\r"); - if ((blank == strlen(line)) || (line[blank] == '#')) { + if ((blank == (int)strlen(line)) || (line[blank] == '#')) { if (fgets(line,MAXLINE,fp) == NULL) eof = 1; } else done = 1; } diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 326369c17e..551cc63c9e 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -43,8 +43,7 @@ using namespace LAMMPS_NS; -#define CHUNK 1024 -#define EPSILON 1.0e-6 +#define CHUNK 16384 // also in reader_native.cpp @@ -65,17 +64,21 @@ ReadDump::ReadDump(LAMMPS *lmp) : Pointers(lmp) nfile = 0; files = NULL; + nnew = maxnew = 0; nfield = 0; fieldtype = NULL; fieldlabel = NULL; fields = NULL; + buf = NULL; int n = strlen("native") + 1; readerstyle = new char[n]; strcpy(readerstyle,"native"); - reader = NULL; - fp = NULL; + nreader = 0; + readers = NULL; + nsnapatoms = NULL; + clustercomm = MPI_COMM_NULL; } /* ---------------------------------------------------------------------- */ @@ -90,7 +93,13 @@ ReadDump::~ReadDump() delete [] readerstyle; memory->destroy(fields); - delete reader; + memory->destroy(buf); + + for (int i = 0; i < nreader; i++) delete readers[i]; + delete [] readers; + delete [] nsnapatoms; + + MPI_Comm_free(&clustercomm); } /* ---------------------------------------------------------------------- */ @@ -134,13 +143,20 @@ void ReadDump::command(int narg, char **arg) bigint natoms_prev = atom->natoms; atoms(); - if (me == 0) reader->close_file(); + if (filereader) + for (int i = 0; i < nreader; i++) + readers[i]->close_file(); // print out stats - bigint npurge_all,nreplace_all,ntrim_all,nadd_all; + bigint nsnap_all,npurge_all,nreplace_all,ntrim_all,nadd_all; + + bigint tmp = 0; + if (filereader) + for (int i = 0; i < nreader; i++) + tmp += nsnapatoms[i]; + MPI_Allreduce(&tmp,&nsnap_all,1,MPI_LMP_BIGINT,MPI_SUM,world); - bigint tmp; tmp = npurge; MPI_Allreduce(&tmp,&npurge_all,1,MPI_LMP_BIGINT,MPI_SUM,world); tmp = nreplace; @@ -155,7 +171,7 @@ void ReadDump::command(int narg, char **arg) if (me == 0) { if (screen) { fprintf(screen," " BIGINT_FORMAT " atoms before read\n",natoms_prev); - fprintf(screen," " BIGINT_FORMAT " atoms in snapshot\n",nsnapatoms); + fprintf(screen," " BIGINT_FORMAT " atoms in snapshot\n",nsnap_all); fprintf(screen," " BIGINT_FORMAT " atoms purged\n",npurge_all); fprintf(screen," " BIGINT_FORMAT " atoms replaced\n",nreplace_all); fprintf(screen," " BIGINT_FORMAT " atoms trimmed\n",ntrim_all); @@ -164,7 +180,7 @@ void ReadDump::command(int narg, char **arg) } if (logfile) { fprintf(logfile," " BIGINT_FORMAT " atoms before read\n",natoms_prev); - fprintf(logfile," " BIGINT_FORMAT " atoms in snapshot\n",nsnapatoms); + fprintf(logfile," " BIGINT_FORMAT " atoms in snapshot\n",nsnap_all); fprintf(logfile," " BIGINT_FORMAT " atoms purged\n",npurge_all); fprintf(logfile," " BIGINT_FORMAT " atoms replaced\n",nreplace_all); fprintf(logfile," " BIGINT_FORMAT " atoms trimmed\n",ntrim_all); @@ -181,10 +197,22 @@ void ReadDump::store_files(int nstr, char **str) nfile = nstr; files = new char*[nfile]; + // either all or none of files must have '%' wild-card + for (int i = 0; i < nfile; i++) { int n = strlen(str[i]) + 1; files[i] = new char[n]; strcpy(files[i],str[i]); + + if (i == 0) { + if (strchr(files[i],'%')) multiproc = 1; + else multiproc = 0; + } else { + if (multiproc && !strchr(files[i],'%')) + error->all(FLERR,"All read_dump files must be serial or parallel"); + if (!multiproc && strchr(files[i],'%')) + error->all(FLERR,"All read_dump files must be serial or parallel"); + } } } @@ -192,18 +220,47 @@ void ReadDump::store_files(int nstr, char **str) void ReadDump::setup_reader(int narg, char **arg) { - // allocate snapshot field buffer + // setup serial or parallel file reading + // multiproc = 0: only one file to read from, only proc 0 is a reader + // multiproc_nfile >= nprocs: every proc reads one or more files + // multiproc_nfile < nprocs: multiproc_nfile readers, create clusters + // see read_dump.h for explanation of these variables - memory->create(fields,CHUNK,nfield,"read_dump:fields"); + if (multiproc == 0) { + nreader = 1; + firstfile = -1; + MPI_Comm_dup(world,&clustercomm); + } else if (multiproc_nfile >= nprocs) { + firstfile = static_cast ((bigint) me * multiproc_nfile/nprocs); + int lastfile = static_cast ((bigint) (me+1) * multiproc_nfile/nprocs); + nreader = lastfile - firstfile; + MPI_Comm_split(world,me,0,&clustercomm); + } else if (multiproc_nfile < nprocs) { + nreader = 1; + int icluster = static_cast ((bigint) me * multiproc_nfile/nprocs); + firstfile = icluster; + MPI_Comm_split(world,icluster,0,&clustercomm); + } - // create reader class + MPI_Comm_rank(clustercomm,&me_cluster); + MPI_Comm_size(clustercomm,&nprocs_cluster); + if (me_cluster == 0) filereader = 1; + else filereader = 0; + + readers = new Reader*[nreader]; + nsnapatoms = new bigint[nreader]; + + // create Nreader reader classes per reader // match readerstyle to options in style_reader.h if (0) return; // dummy line to enable else-if macro expansion #define READER_CLASS #define ReaderStyle(key,Class) \ - else if (strcmp(readerstyle,#key) == 0) reader = new Class(lmp); + else if (strcmp(readerstyle,#key) == 0) { \ + for (int i = 0; i < nreader; i++) \ + readers[i] = new Class(lmp); \ + } #include "style_reader.h" #undef READER_CLASS @@ -211,9 +268,11 @@ void ReadDump::setup_reader(int narg, char **arg) else error->all(FLERR,"Unknown dump reader style"); - // pass any arguments to reader + // pass any arguments to readers - if (narg > 0) reader->settings(narg,arg); + if (narg > 0 && filereader) + for (int i = 0; i < nreader; i++) + readers[i]->settings(narg,arg); } /* ---------------------------------------------------------------------- @@ -228,6 +287,8 @@ bigint ReadDump::seek(bigint nrequest, int exact) int ifile,eofflag; bigint ntimestep; + // proc 0 finds the timestep in its first reader + if (me == 0) { // exit file loop when dump timestep >= nrequest @@ -235,24 +296,75 @@ bigint ReadDump::seek(bigint nrequest, int exact) for (ifile = 0; ifile < nfile; ifile++) { ntimestep = -1; - reader->open_file(files[ifile]); + if (multiproc) { + char *ptr = strchr(files[ifile],'%'); + char *multiname = new char[strlen(files[ifile]) + 16]; + *ptr = '\0'; + sprintf(multiname,"%s%d%s",files[ifile],0,ptr+1); + *ptr = '%'; + readers[0]->open_file(multiname); + delete [] multiname; + } else readers[0]->open_file(files[ifile]); + while (1) { - eofflag = reader->read_time(ntimestep); + eofflag = readers[0]->read_time(ntimestep); if (eofflag) break; if (ntimestep >= nrequest) break; - reader->skip(); + readers[0]->skip(); } + if (ntimestep >= nrequest) break; - reader->close_file(); + readers[0]->close_file(); } currentfile = ifile; if (ntimestep < nrequest) ntimestep = -1; if (exact && ntimestep != nrequest) ntimestep = -1; - if (ntimestep < 0) reader->close_file(); } + // proc 0 broadcasts timestep and currentfile to all procs + MPI_Bcast(&ntimestep,1,MPI_LMP_BIGINT,0,world); + MPI_Bcast(¤tfile,1,MPI_INT,0,world); + + // if ntimestep < 0: + // all filereader procs close all their files and return + + if (ntimestep < 0) { + if (filereader) + for (int i = 0; i < nreader; i++) + readers[i]->close_file(); + return ntimestep; + } + + // for multiproc mode: + // all filereader procs search for same ntimestep in currentfile + + if (multiproc && filereader) { + for (int i = 0; i < nreader; i++) { + if (me == 0 && i == 0) continue; // proc 0, reader 0 already found it + char *ptr = strchr(files[currentfile],'%'); + char *multiname = new char[strlen(files[currentfile]) + 16]; + *ptr = '\0'; + sprintf(multiname,"%s%d%s",files[currentfile],firstfile+i,ptr+1); + *ptr = '%'; + readers[i]->open_file(multiname); + delete [] multiname; + + bigint step; + while (1) { + eofflag = readers[i]->read_time(step); + if (eofflag) break; + if (step == ntimestep) break; + readers[i]->skip(); + } + + if (eofflag) + error->one(FLERR,"Read dump parallel files " + "do not all have same timestep"); + } + } + return ntimestep; } @@ -270,6 +382,8 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip) int ifile,eofflag; bigint ntimestep; + // proc 0 finds the timestep in its first reader + if (me == 0) { // exit file loop when dump timestep matches all criteria @@ -279,19 +393,34 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip) for (ifile = currentfile; ifile < nfile; ifile++) { ntimestep = -1; - if (ifile != currentfile) reader->open_file(files[ifile]); + if (ifile != currentfile) { + if (multiproc) { + char *ptr = strchr(files[ifile],'%'); + char *multiname = new char[strlen(files[ifile]) + 16]; + *ptr = '\0'; + sprintf(multiname,"%s%d%s",files[ifile],0,ptr+1); + *ptr = '%'; + readers[0]->open_file(multiname); + delete [] multiname; + } else readers[0]->open_file(files[ifile]); + } + while (1) { - eofflag = reader->read_time(ntimestep); + eofflag = readers[0]->read_time(ntimestep); + if (eofflag) break; + if (ntimestep > nlast) break; + if (ntimestep <= ncurrent) { + readers[0]->skip(); + continue; + } if (iskip == nskip) iskip = 0; iskip++; - if (eofflag) break; - if (ntimestep <= ncurrent) break; - if (ntimestep > nlast) break; - if (nevery && ntimestep % nevery) reader->skip(); - else if (iskip < nskip) reader->skip(); + if (nevery && ntimestep % nevery) readers[0]->skip(); + else if (iskip < nskip) readers[0]->skip(); else break; } - if (eofflag) reader->close_file(); + + if (eofflag) readers[0]->close_file(); else break; } @@ -299,10 +428,50 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip) if (eofflag) ntimestep = -1; if (ntimestep <= ncurrent) ntimestep = -1; if (ntimestep > nlast) ntimestep = -1; - if (ntimestep < 0) reader->close_file(); } + // proc 0 broadcasts timestep and currentfile to all procs + MPI_Bcast(&ntimestep,1,MPI_LMP_BIGINT,0,world); + MPI_Bcast(¤tfile,1,MPI_INT,0,world); + + // if ntimestep < 0: + // all filereader procs close all their files and return + + if (ntimestep < 0) { + for (int i = 0; i < nreader; i++) + readers[i]->close_file(); + return ntimestep; + } + + // for multiproc mode: + // all filereader procs search for same ntimestep in currentfile + + if (multiproc && filereader) { + for (int i = 0; i < nreader; i++) { + if (me == 0 && i == 0) continue; + char *ptr = strchr(files[currentfile],'%'); + char *multiname = new char[strlen(files[currentfile]) + 16]; + *ptr = '\0'; + sprintf(multiname,"%s%d%s",files[currentfile],firstfile+i,ptr+1); + *ptr = '%'; + readers[i]->open_file(multiname); + delete [] multiname; + + bigint step; + while (1) { + eofflag = readers[i]->read_time(step); + if (eofflag) break; + if (step == ntimestep) break; + readers[i]->skip(); + } + + if (eofflag) + error->one(FLERR,"Read dump parallel files " + "do not all have same timestep"); + } + } + return ntimestep; } @@ -316,15 +485,17 @@ void ReadDump::header(int fieldinfo) int triclinic_snap; int fieldflag,xflag,yflag,zflag; - if (me == 0) - nsnapatoms = reader->read_header(box,triclinic_snap, - fieldinfo,nfield,fieldtype,fieldlabel, - scaleflag,wrapflag,fieldflag, - xflag,yflag,zflag); + if (filereader) { + for (int i = 0; i < nreader; i++) + nsnapatoms[i] = readers[i]->read_header(box,triclinic_snap,fieldinfo, + nfield,fieldtype,fieldlabel, + scaleflag,wrapflag,fieldflag, + xflag,yflag,zflag); + } - MPI_Bcast(&nsnapatoms,1,MPI_LMP_BIGINT,0,world); - MPI_Bcast(&triclinic_snap,1,MPI_INT,0,world); - MPI_Bcast(&box[0][0],9,MPI_DOUBLE,0,world); + MPI_Bcast(nsnapatoms,nreader,MPI_LMP_BIGINT,0,clustercomm); + MPI_Bcast(&triclinic_snap,1,MPI_INT,0,clustercomm); + MPI_Bcast(&box[0][0],9,MPI_DOUBLE,0,clustercomm); // local copy of snapshot box parameters // used in xfield,yfield,zfield when converting dump atom to absolute coords @@ -358,10 +529,10 @@ void ReadDump::header(int fieldinfo) if (!fieldinfo) return; - MPI_Bcast(&fieldflag,1,MPI_INT,0,world); - MPI_Bcast(&xflag,1,MPI_INT,0,world); - MPI_Bcast(&yflag,1,MPI_INT,0,world); - MPI_Bcast(&zflag,1,MPI_INT,0,world); + MPI_Bcast(&fieldflag,1,MPI_INT,0,clustercomm); + MPI_Bcast(&xflag,1,MPI_INT,0,clustercomm); + MPI_Bcast(&yflag,1,MPI_INT,0,clustercomm); + MPI_Bcast(&zflag,1,MPI_INT,0,clustercomm); // error check on current vs new box and fields // triclinic_snap < 0 means no box info in file @@ -430,7 +601,9 @@ void ReadDump::header(int fieldinfo) } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + read and process one snapshot of atoms +------------------------------------------------------------------------- */ void ReadDump::atoms() { @@ -447,8 +620,23 @@ void ReadDump::atoms() atom->natoms = 0; } - // to match existing atoms to dump atoms: + // read all the snapshot atoms into fields + // each proc will own an arbitrary subset of atoms + + read_atoms(); + + // migrate old owned atoms to new procs based on atom IDs + // not necessary if purged all old atoms or if only 1 proc + + if (!purgeflag && nprocs > 1) migrate_old_atoms(); + + // migrate new snapshot atoms to same new procs based on atom IDs + // not necessary if purged all old atoms or if only 1 proc + + if (!purgeflag && nprocs > 1) migrate_new_atoms(); + // must build map if not a molecular system + // this will be needed to match new atoms to old atoms int mapflag = 0; if (atom->map_style == 0) { @@ -457,57 +645,14 @@ void ReadDump::atoms() atom->map_set(); } - // uflag[i] = 1 for each owned atom appearing in dump - // ucflag = similar flag for each chunk atom, used in process_atoms() + // each proc now owns both old and new info for same subset of atoms + // update each local atom with new info - int nlocal = atom->nlocal; - memory->create(uflag,nlocal,"read_dump:uflag"); - for (int i = 0; i < nlocal; i++) uflag[i] = 0; - memory->create(ucflag,CHUNK,"read_dump:ucflag"); - memory->create(ucflag_all,CHUNK,"read_dump:ucflag"); + process_atoms(); - // read, broadcast, and process atoms from snapshot in chunks + // check that atom IDs are valid - addproc = -1; - - int nchunk; - bigint nread = 0; - while (nread < nsnapatoms) { - nchunk = MIN(nsnapatoms-nread,CHUNK); - if (me == 0) reader->read_atoms(nchunk,nfield,fields); - MPI_Bcast(&fields[0][0],nchunk*nfield,MPI_DOUBLE,0,world); - process_atoms(nchunk); - nread += nchunk; - } - - // if addflag = YESADD or KEEPADD, update total atom count - - if (addflag == YESADD || addflag == KEEPADD) { - bigint nblocal = atom->nlocal; - MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); - } - - // if addflag = YESADD, assign IDs to new snapshot atoms - - if (addflag == YESADD) { - if (atom->natoms < 0 || atom->natoms >= MAXBIGINT) - error->all(FLERR,"Too many total atoms"); - if (atom->tag_enable) atom->tag_extend(); - } - - // if trimflag set, delete atoms not replaced by snapshot atoms - - if (trimflag) { - delete_atoms(); - bigint nblocal = atom->nlocal; - MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); - } - - // can now delete uflag arrays - - memory->destroy(uflag); - memory->destroy(ucflag); - memory->destroy(ucflag_all); + atom->tag_check(); // delete atom map if created it above // else reinitialize map for current atoms @@ -548,209 +693,152 @@ void ReadDump::atoms() domain->set_local_box(); } - // move atoms back inside simulation box and to new processors - // use remap() instead of pbc() in case atoms moved a long distance - // adjust image flags of all atoms (old and new) based on current box - // use irregular() in case atoms moved a long distance + // migrate atoms to their new owing proc, based on atom coords - double **x = atom->x; - imageint *image = atom->image; - nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]); - - if (triclinic) domain->x2lamda(atom->nlocal); - domain->reset_box(); - Irregular *irregular = new Irregular(lmp); - irregular->migrate_atoms(1); - delete irregular; - if (triclinic) domain->lamda2x(atom->nlocal); - - // check that atom IDs are valid - - atom->tag_check(); + migrate_atoms_by_coords(); } /* ---------------------------------------------------------------------- - process arg list for dump file fields and optional keywords + read all the snapshot atoms into fields + done in different ways for multiproc no/yes and # of procs < or >= nprocs + nnew = # of snapshot atoms this proc stores ------------------------------------------------------------------------- */ -int ReadDump::fields_and_keywords(int narg, char **arg) +void ReadDump::read_atoms() { - // per-field vectors, leave space for ID and TYPE + int count,nread,nsend,nrecv,otherproc; + bigint nsnap,ntotal,ofirst,olast,rfirst,rlast,lo,hi; + MPI_Request request; + MPI_Status status; - fieldtype = new int[narg+2]; - fieldlabel = new char*[narg+2]; + // one reader per cluster of procs + // each reading proc reads one file and splits data across cluster + // cluster can be all procs or a subset - // add id and type fields as needed - // scan ahead to see if "add yes/keep" keyword/value is used - // requires extra "type" field from from dump file + if (!multiproc || multiproc_nfile < nprocs) { + nsnap = nsnapatoms[0]; - int iarg; - for (iarg = 0; iarg < narg; iarg++) - if (strcmp(arg[iarg],"add") == 0) - if (iarg < narg-1 && (strcmp(arg[iarg+1],"yes") == 0 || - strcmp(arg[iarg+1],"keep") == 0)) break; + if (filereader) { + if (!buf) memory->create(buf,CHUNK,nfield,"read_dump:buf"); - nfield = 0; - fieldtype[nfield++] = ID; - if (iarg < narg) fieldtype[nfield++] = TYPE; + otherproc = 0; + ofirst = (bigint) otherproc * nsnap/nprocs_cluster; + olast = (bigint) (otherproc+1) * nsnap/nprocs_cluster; + if (olast-ofirst > MAXSMALLINT) + error->one(FLERR,"Read dump snapshot is too large for a proc"); + nnew = static_cast (olast - ofirst); - // parse fields + if (nnew > maxnew || maxnew == 0) { + memory->destroy(fields); + maxnew = MAX(nnew,1); // avoid NULL ptr + memory->create(fields,maxnew,nfield,"read_dump:fields"); + } - iarg = 0; - while (iarg < narg) { - int type = whichtype(arg[iarg]); - if (type < 0) break; - if (type == Q && !atom->q_flag) - error->all(FLERR,"Read dump of atom property that isn't allocated"); - fieldtype[nfield++] = type; - iarg++; - } + ntotal = 0; + while (ntotal < nsnap) { + nread = MIN(CHUNK,nsnap-ntotal); + readers[0]->read_atoms(nread,nfield,buf); + rfirst = ntotal; + rlast = ntotal + nread; - // check for no fields + nsend = 0; + while (nsend < nread) { + lo = MAX(ofirst,rfirst); + hi = MIN(olast,rlast); + if (otherproc) // send to otherproc or copy to self + MPI_Send(&buf[nsend][0],(hi-lo)*nfield,MPI_DOUBLE, + otherproc,0,clustercomm); + else + memcpy(&fields[rfirst][0],&buf[nsend][0], + (hi-lo)*nfield*sizeof(double)); + nsend += hi-lo; + if (hi == olast) { + otherproc++; + ofirst = (bigint) otherproc * nsnap/nprocs_cluster; + olast = (bigint) (otherproc+1) * nsnap/nprocs_cluster; + } + } - if (fieldtype[nfield-1] == ID || fieldtype[nfield-1] == TYPE) - error->all(FLERR,"Illegal read_dump command"); + ntotal += nread; + } - if (dimension == 2) { - for (int i = 0; i < nfield; i++) - if (fieldtype[i] == Z || fieldtype[i] == VZ || - fieldtype[i] == IZ || fieldtype[i] == FZ) - error->all(FLERR,"Illegal read_dump command"); - } + } else { + ofirst = (bigint) me_cluster * nsnap/nprocs_cluster; + olast = (bigint) (me_cluster+1) * nsnap/nprocs_cluster; + if (olast-ofirst > MAXSMALLINT) + error->one(FLERR,"Read dump snapshot is too large for a proc"); + nnew = static_cast (olast - ofirst); + if (nnew > maxnew || maxnew == 0) { + memory->destroy(fields); + maxnew = MAX(nnew,1); // avoid NULL ptr + memory->create(fields,maxnew,nfield,"read_dump:fields"); + } - for (int i = 0; i < nfield; i++) - for (int j = i+1; j < nfield; j++) - if (fieldtype[i] == fieldtype[j]) - error->all(FLERR,"Duplicate fields in read_dump command"); + nrecv = 0; + while (nrecv < nnew) { + MPI_Irecv(&fields[nrecv][0],(nnew-nrecv)*nfield,MPI_DOUBLE,0,0, + clustercomm,&request); + MPI_Wait(&request,&status); + MPI_Get_count(&status,MPI_DOUBLE,&count); + nrecv += count/nfield; + } + } - // parse optional args + // every proc is a filereader, reads one or more files + // each proc keeps all data it reads, no communication required - boxflag = 1; - replaceflag = 1; - purgeflag = 0; - trimflag = 0; - addflag = NOADD; - for (int i = 0; i < nfield; i++) fieldlabel[i] = NULL; - scaleflag = 0; - wrapflag = 1; + } else if (multiproc_nfile >= nprocs) { + bigint sum = 0; + for (int i = 0; i < nreader; i++) + sum += nsnapatoms[i]; + if (sum > MAXSMALLINT) + error->one(FLERR,"Read dump snapshot is too large for a proc"); + nnew = static_cast (sum); + if (nnew > maxnew || maxnew == 0) { + memory->destroy(fields); + maxnew = MAX(nnew,1); // avoid NULL ptr + memory->create(fields,maxnew,nfield,"read_dump:fields"); + } - while (iarg < narg) { - if (strcmp(arg[iarg],"box") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); - if (strcmp(arg[iarg+1],"yes") == 0) boxflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) boxflag = 0; - else error->all(FLERR,"Illegal read_dump command"); - iarg += 2; - } else if (strcmp(arg[iarg],"replace") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); - if (strcmp(arg[iarg+1],"yes") == 0) replaceflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) replaceflag = 0; - else error->all(FLERR,"Illegal read_dump command"); - iarg += 2; - } else if (strcmp(arg[iarg],"purge") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); - if (strcmp(arg[iarg+1],"yes") == 0) purgeflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) purgeflag = 0; - else error->all(FLERR,"Illegal read_dump command"); - iarg += 2; - } else if (strcmp(arg[iarg],"trim") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); - if (strcmp(arg[iarg+1],"yes") == 0) trimflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) trimflag = 0; - else error->all(FLERR,"Illegal read_dump command"); - iarg += 2; - } else if (strcmp(arg[iarg],"add") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); - if (strcmp(arg[iarg+1],"yes") == 0) addflag = YESADD; - else if (strcmp(arg[iarg+1],"no") == 0) addflag = NOADD; - else if (strcmp(arg[iarg+1],"keep") == 0) addflag = KEEPADD; - else error->all(FLERR,"Illegal read_dump command"); - iarg += 2; - } else if (strcmp(arg[iarg],"label") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal read_dump command"); - int type = whichtype(arg[iarg+1]); - int i; - for (i = 0; i < nfield; i++) - if (type == fieldtype[i]) break; - if (i == nfield) error->all(FLERR,"Illegal read_dump command"); - int n = strlen(arg[iarg+2]) + 1; - fieldlabel[i] = new char[n]; - strcpy(fieldlabel[i],arg[iarg+2]); - iarg += 3; - } else if (strcmp(arg[iarg],"scaled") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); - if (strcmp(arg[iarg+1],"yes") == 0) scaleflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) scaleflag = 0; - else error->all(FLERR,"Illegal read_dump command"); - iarg += 2; - } else if (strcmp(arg[iarg],"wrapped") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); - if (strcmp(arg[iarg+1],"yes") == 0) wrapflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) wrapflag = 0; - else error->all(FLERR,"Illegal read_dump command"); - iarg += 2; - } else if (strcmp(arg[iarg],"format") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); - delete [] readerstyle; - int n = strlen(arg[iarg+1]) + 1; - readerstyle = new char[n]; - strcpy(readerstyle,arg[iarg+1]); - iarg += 2; - break; - } else error->all(FLERR,"Illegal read_dump command"); - } - - if (purgeflag && (replaceflag || trimflag)) - error->all(FLERR,"If read_dump purges it cannot replace or trim"); - if (addflag == KEEPADD && atom->tag_enable == 0) - error->all(FLERR,"Read_dump cannot use 'add keep' without atom IDs"); - - return narg-iarg; + nnew = 0; + for (int i = 0; i < nreader; i++) { + nsnap = nsnapatoms[i]; + ntotal = 0; + while (ntotal < nsnap) { + nread = MIN(CHUNK,nsnap-ntotal); + readers[i]->read_atoms(nread,nfield,&fields[nnew+ntotal]); + ntotal += nread; + } + nnew += nsnap; + } + } } /* ---------------------------------------------------------------------- - check if str is a field argument - if yes, return index of which - if not, return -1 -------------------------------------------------------------------------- */ - -int ReadDump::whichtype(char *str) -{ - int type = -1; - if (strcmp(str,"id") == 0) type = ID; - else if (strcmp(str,"type") == 0) type = TYPE; - else if (strcmp(str,"x") == 0) type = X; - else if (strcmp(str,"y") == 0) type = Y; - else if (strcmp(str,"z") == 0) type = Z; - else if (strcmp(str,"vx") == 0) type = VX; - else if (strcmp(str,"vy") == 0) type = VY; - else if (strcmp(str,"vz") == 0) type = VZ; - else if (strcmp(str,"q") == 0) type = Q; - else if (strcmp(str,"ix") == 0) type = IX; - else if (strcmp(str,"iy") == 0) type = IY; - else if (strcmp(str,"iz") == 0) type = IZ; - else if (strcmp(str,"fx") == 0) type = FX; - else if (strcmp(str,"fy") == 0) type = FY; - else if (strcmp(str,"fz") == 0) type = FZ; - return type; -} - -/* ---------------------------------------------------------------------- - process each of N atoms in chunk read from dump file + update info for each old atom I own based on snapshot info if in replace mode and atom ID matches current atom, overwrite atom info with fields from dump file - if in add mode and atom ID does not match any current atom, - create new atom with dump file field values, - and assign to a proc in round-robin manner - use round-robin method, b/c atom coords may not be inside simulation box + if in add mode and atom ID does not match any old atom, + create new atom with dump file field values ------------------------------------------------------------------------- */ -void ReadDump::process_atoms(int n) +void ReadDump::process_atoms() { int i,m,ifield,itype; int xbox,ybox,zbox; tagint mtag; + int *updateflag,*newflag; + + // updateflag[i] = flag for old atoms, 1 if updated, else 0 + // newflag[i] = flag for new atoms, 0 if used to update old atom, else 1 + + int nlocal = atom->nlocal; + memory->create(updateflag,nlocal,"read_dump:updateflag"); + for (int i = 0; i < nlocal; i++) updateflag[i] = 0; + memory->create(newflag,nnew,"read_dump:newflag"); + for (int i = 0; i < nnew; i++) newflag[i] = 1; + + // loop over new atoms double **x = atom->x; double **v = atom->v; @@ -758,11 +846,9 @@ void ReadDump::process_atoms(int n) double **f = atom->f; tagint *tag = atom->tag; imageint *image = atom->image; - int nlocal = atom->nlocal; tagint map_tag_max = atom->map_tag_max; - for (i = 0; i < n; i++) { - ucflag[i] = 0; + for (i = 0; i < nnew; i++) { // check if new atom matches one I own // setting m = -1 forces new atom not to match @@ -774,8 +860,8 @@ void ReadDump::process_atoms(int n) else m = -1; if (m < 0 || m >= nlocal) continue; - ucflag[i] = 1; - uflag[m] = 1; + updateflag[m] = 1; + newflag[i] = 0; if (replaceflag) { nreplace++; @@ -843,12 +929,39 @@ void ReadDump::process_atoms(int n) } } - // create any atoms in chunk that no processor owned - // add atoms in round-robin sequence on processors - // cannot do it geometrically b/c dump coords may not be in simulation box - // check that dump file snapshot has atom type field + // if trimflag set, delete atoms not updated by snapshot atoms - if (addflag == NOADD) return; + if (trimflag) { + AtomVec *avec = atom->avec; + + int i = 0; + while (i < nlocal) { + if (!updateflag[i]) { + avec->copy(nlocal-1,i,1); + updateflag[i] = updateflag[nlocal-1]; + nlocal--; + ntrim++; + } else i++; + } + + atom->nlocal = nlocal; + bigint nblocal = atom->nlocal; + MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); + } + + // done if cannot add new atoms + + if (addflag == NOADD) { + memory->destroy(updateflag); + memory->destroy(newflag); + return; + } + + // ---------------------------------------------------- + // create new atoms for dump file atoms with ID that matches no old atom + // ---------------------------------------------------- + + // first check that dump file snapshot has atom type field int tflag = 0; for (ifield = 0; ifield < nfield; ifield++) @@ -856,19 +969,11 @@ void ReadDump::process_atoms(int n) if (!tflag) error->all(FLERR,"Cannot add atoms if dump file does not store atom type"); - MPI_Allreduce(ucflag,ucflag_all,n,MPI_INT,MPI_SUM,world); - int nlocal_previous = atom->nlocal; double one[3]; - for (i = 0; i < n; i++) { - if (ucflag_all[i]) continue; - - // each processor adds every Pth atom - - addproc++; - if (addproc == nprocs) addproc = 0; - if (addproc != me) continue; + for (i = 0; i < nnew; i++) { + if (!newflag[i]) continue; // create type and coord fields from dump file // coord = 0.0 unless corresponding dump file field was specified @@ -937,7 +1042,7 @@ void ReadDump::process_atoms(int n) break; } - // replace image flag in case changed by ix,iy,iz fields + // reset image flag in case changed by ix,iy,iz fields image[m] = ((imageint) (xbox + IMGMAX) & IMGMASK) | (((imageint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) | @@ -945,31 +1050,287 @@ void ReadDump::process_atoms(int n) } } + // if addflag = YESADD or KEEPADD, update total atom count + + if (addflag == YESADD || addflag == KEEPADD) { + bigint nblocal = atom->nlocal; + MPI_Allreduce(&nblocal,&atom->natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); + } + + // if addflag = YESADD, + // assign consistent IDs to new snapshot atoms across all procs + + if (addflag == YESADD) { + if (atom->natoms < 0 || atom->natoms >= MAXBIGINT) + error->all(FLERR,"Too many total atoms"); + if (atom->tag_enable) atom->tag_extend(); + } + // init per-atom fix/compute/variable values for created atoms atom->data_fix_compute_variable(nlocal_previous,atom->nlocal); + + // free allocated vectors + + memory->destroy(updateflag); + memory->destroy(newflag); } /* ---------------------------------------------------------------------- - delete atoms not flagged as replaced by dump atoms + migrate old atoms to new procs based on atom IDs + use migrate_atoms() with explicit processor assignments ------------------------------------------------------------------------- */ -void ReadDump::delete_atoms() +void ReadDump::migrate_old_atoms() { - AtomVec *avec = atom->avec; + tagint *tag = atom->tag; int nlocal = atom->nlocal; - int i = 0; - while (i < nlocal) { - if (uflag[i] == 0) { - avec->copy(nlocal-1,i,1); - uflag[i] = uflag[nlocal-1]; - nlocal--; - ntrim++; - } else i++; + int *procassign; + memory->create(procassign,nlocal,"read_dump:procassign"); + for (int i = 0; i < nlocal; i++) + procassign[i] = tag[i] % nprocs; + + Irregular *irregular = new Irregular(lmp); + irregular->migrate_atoms(1,1,procassign); + delete irregular; + + memory->destroy(procassign); +} + +/* ---------------------------------------------------------------------- + migrate new atoms to same new procs based on atom IDs +------------------------------------------------------------------------- */ + +void ReadDump::migrate_new_atoms() +{ + tagint mtag; + int *procassign; + double **newfields; + + memory->create(procassign,nnew,"read_dump:procassign"); + for (int i = 0; i < nnew; i++) { + mtag = static_cast (fields[i][0]); + procassign[i] = mtag % nprocs; } - atom->nlocal = nlocal; + Irregular *irregular = new Irregular(lmp); + int nrecv = irregular->create_data(nnew,procassign,1); + int newmaxnew = MAX(nrecv,maxnew); + newmaxnew = MAX(newmaxnew,1); // avoid NULL ptr + memory->create(newfields,newmaxnew,nfield,"read_dump:newfields"); + irregular->exchange_data((char *) &fields[0][0],nfield*sizeof(double), + (char *) &newfields[0][0]); + irregular->destroy_data(); + delete irregular; + + memory->destroy(fields); + memory->destroy(procassign); + + // point fields at newfields + + fields = newfields; + maxnew = newmaxnew; + nnew = nrecv; +} + +/* ---------------------------------------------------------------------- + migrate final atoms to new procs based on atom coords + use migrate_atoms() with implicit processor assignments based on atom coords + move atoms back inside simulation box and to new processors + use remap() instead of pbc() in case atoms moved a long distance + adjust image flags of all atoms (old and new) based on current box +------------------------------------------------------------------------- */ + +void ReadDump::migrate_atoms_by_coords() +{ + double **x = atom->x; + imageint *image = atom->image; + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]); + + if (triclinic) domain->x2lamda(atom->nlocal); + domain->reset_box(); + Irregular *irregular = new Irregular(lmp); + irregular->migrate_atoms(1); + delete irregular; + if (triclinic) domain->lamda2x(atom->nlocal); +} + +/* ---------------------------------------------------------------------- + process arg list for dump file fields and optional keywords +------------------------------------------------------------------------- */ + +int ReadDump::fields_and_keywords(int narg, char **arg) +{ + // per-field vectors, leave space for ID and TYPE + + fieldtype = new int[narg+2]; + fieldlabel = new char*[narg+2]; + + // add id and type fields as needed + // scan ahead to see if "add yes/keep" keyword/value is used + // requires extra "type" field from from dump file + + int iarg; + for (iarg = 0; iarg < narg; iarg++) + if (strcmp(arg[iarg],"add") == 0) + if (iarg < narg-1 && (strcmp(arg[iarg+1],"yes") == 0 || + strcmp(arg[iarg+1],"keep") == 0)) break; + + nfield = 0; + fieldtype[nfield++] = ID; + if (iarg < narg) fieldtype[nfield++] = TYPE; + + // parse fields + + iarg = 0; + while (iarg < narg) { + int type = whichtype(arg[iarg]); + if (type < 0) break; + if (type == Q && !atom->q_flag) + error->all(FLERR,"Read dump of atom property that isn't allocated"); + fieldtype[nfield++] = type; + iarg++; + } + + // check for no fields + + if (fieldtype[nfield-1] == ID || fieldtype[nfield-1] == TYPE) + error->all(FLERR,"Illegal read_dump command"); + + if (dimension == 2) { + for (int i = 0; i < nfield; i++) + if (fieldtype[i] == Z || fieldtype[i] == VZ || + fieldtype[i] == IZ || fieldtype[i] == FZ) + error->all(FLERR,"Illegal read_dump command"); + } + + for (int i = 0; i < nfield; i++) + for (int j = i+1; j < nfield; j++) + if (fieldtype[i] == fieldtype[j]) + error->all(FLERR,"Duplicate fields in read_dump command"); + + // parse optional args + + multiproc_nfile = 0; + boxflag = 1; + replaceflag = 1; + purgeflag = 0; + trimflag = 0; + addflag = NOADD; + for (int i = 0; i < nfield; i++) fieldlabel[i] = NULL; + scaleflag = 0; + wrapflag = 1; + + while (iarg < narg) { + if (strcmp(arg[iarg],"nfile") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); + multiproc_nfile = force->inumeric(FLERR,arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"box") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); + if (strcmp(arg[iarg+1],"yes") == 0) boxflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) boxflag = 0; + else error->all(FLERR,"Illegal read_dump command"); + iarg += 2; + } else if (strcmp(arg[iarg],"replace") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); + if (strcmp(arg[iarg+1],"yes") == 0) replaceflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) replaceflag = 0; + else error->all(FLERR,"Illegal read_dump command"); + iarg += 2; + } else if (strcmp(arg[iarg],"purge") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); + if (strcmp(arg[iarg+1],"yes") == 0) purgeflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) purgeflag = 0; + else error->all(FLERR,"Illegal read_dump command"); + iarg += 2; + } else if (strcmp(arg[iarg],"trim") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); + if (strcmp(arg[iarg+1],"yes") == 0) trimflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) trimflag = 0; + else error->all(FLERR,"Illegal read_dump command"); + iarg += 2; + } else if (strcmp(arg[iarg],"add") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); + if (strcmp(arg[iarg+1],"yes") == 0) addflag = YESADD; + else if (strcmp(arg[iarg+1],"no") == 0) addflag = NOADD; + else if (strcmp(arg[iarg+1],"keep") == 0) addflag = KEEPADD; + else error->all(FLERR,"Illegal read_dump command"); + iarg += 2; + } else if (strcmp(arg[iarg],"label") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal read_dump command"); + int type = whichtype(arg[iarg+1]); + int i; + for (i = 0; i < nfield; i++) + if (type == fieldtype[i]) break; + if (i == nfield) error->all(FLERR,"Illegal read_dump command"); + int n = strlen(arg[iarg+2]) + 1; + fieldlabel[i] = new char[n]; + strcpy(fieldlabel[i],arg[iarg+2]); + iarg += 3; + } else if (strcmp(arg[iarg],"scaled") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); + if (strcmp(arg[iarg+1],"yes") == 0) scaleflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) scaleflag = 0; + else error->all(FLERR,"Illegal read_dump command"); + iarg += 2; + } else if (strcmp(arg[iarg],"wrapped") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); + if (strcmp(arg[iarg+1],"yes") == 0) wrapflag = 1; + else if (strcmp(arg[iarg+1],"no") == 0) wrapflag = 0; + else error->all(FLERR,"Illegal read_dump command"); + iarg += 2; + } else if (strcmp(arg[iarg],"format") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); + delete [] readerstyle; + int n = strlen(arg[iarg+1]) + 1; + readerstyle = new char[n]; + strcpy(readerstyle,arg[iarg+1]); + iarg += 2; + break; + } else error->all(FLERR,"Illegal read_dump command"); + } + + if (multiproc == 0 && multiproc_nfile) + error->all(FLERR,"Dump file is not a multi-proc file"); + if (multiproc && multiproc_nfile == 0) + error->all(FLERR,"Dump file is a multi-proc file"); + + if (purgeflag && (replaceflag || trimflag)) + error->all(FLERR,"If read_dump purges it cannot replace or trim"); + if (addflag == KEEPADD && atom->tag_enable == 0) + error->all(FLERR,"Read_dump cannot use 'add keep' without atom IDs"); + + return narg-iarg; +} + +/* ---------------------------------------------------------------------- + check if str is a field argument + if yes, return index of which + if not, return -1 +------------------------------------------------------------------------- */ + +int ReadDump::whichtype(char *str) +{ + int type = -1; + if (strcmp(str,"id") == 0) type = ID; + else if (strcmp(str,"type") == 0) type = TYPE; + else if (strcmp(str,"x") == 0) type = X; + else if (strcmp(str,"y") == 0) type = Y; + else if (strcmp(str,"z") == 0) type = Z; + else if (strcmp(str,"vx") == 0) type = VX; + else if (strcmp(str,"vy") == 0) type = VY; + else if (strcmp(str,"vz") == 0) type = VZ; + else if (strcmp(str,"q") == 0) type = Q; + else if (strcmp(str,"ix") == 0) type = IX; + else if (strcmp(str,"iy") == 0) type = IY; + else if (strcmp(str,"iz") == 0) type = IZ; + else if (strcmp(str,"fx") == 0) type = FX; + else if (strcmp(str,"fy") == 0) type = FY; + else if (strcmp(str,"fz") == 0) type = FZ; + return type; } /* ---------------------------------------------------------------------- diff --git a/src/read_dump.h b/src/read_dump.h index eb70b99808..73cb0a8995 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -22,6 +22,7 @@ CommandStyle(read_dump,ReadDump) #ifndef LMP_READ_DUMP_H #define LMP_READ_DUMP_H +#include #include #include "pointers.h" @@ -43,15 +44,26 @@ class ReadDump : protected Pointers { private: int me,nprocs; - FILE *fp; - int dimension; + char **files; // list of input dump files to process + int nfile; // # of dump files to process (each may be parallel) + int currentfile; // current open file (0 to nfile-1) + + MPI_Comm clustercomm; // comm for proc cluster that reads/shares a file + int me_cluster,nprocs_cluster; // proc ID and count for my read cluster + + int multiproc; // 0 = each dump file is a single file + // 1 = each dump file is parallel (multiple files) + int multiproc_nfile; // number of parallel files in one dump file + + int nreader; // # of parallel dump files read by my cluster + int firstfile; // index of 1st dump file my cluster reads + // (0 to multiproc_nfile-1) + int filereader; // 1 if this proc reads from a dump file(s) + + int dimension; // same as in Domain int triclinic; - int nfile; // # of dump files to process - char **files; // list of file names - int currentfile; // currently open file - int boxflag; // overwrite simulation with dump file box params int replaceflag,addflag; // flags for processing dump snapshot atoms int trimflag,purgeflag; @@ -59,10 +71,13 @@ private: int wrapflag; // user 0/1 if dump file coords are unwrapped/wrapped char *readerstyle; // style of dump files to read + int nnew; // # of dump file atoms this proc owns int nfield; // # of fields to extract from dump file int *fieldtype; // type of each field = X,VY,IZ,etc char **fieldlabel; // user specified label for field double **fields; // per-atom field values + int maxnew; // allocation size of fields array + double **buf; // read buffer int scaled; // 0/1 if dump file coords are unscaled/scaled int wrapped; // 0/1 if dump file coords are unwrapped/wrapped @@ -71,20 +86,26 @@ private: double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz; // dump snapshot box params double xprd,yprd,zprd; - bigint nsnapatoms; // # of atoms in dump file shapshot + bigint *nsnapatoms; // # of atoms in one snapshot from + // one (parallel) dump file + // nreader-length vector b/c a reader proc + // may read from multiple parallel dump files int npurge,nreplace,ntrim,nadd; // stats on processed atoms - int addproc; // proc that should add next atom int yindex,zindex; // field index for Y,Z coords - int *uflag; // set to 1 if snapshot atom matches owned atom - int *ucflag,*ucflag_all; // set to 1 if snapshot chunk atom was processed + class Reader **readers; // class that reads a dump file + // nreader-length list of readers if proc reads + // from multiple parallel dump files - class Reader *reader; // class that reads dump file + void read_atoms(); + void process_atoms(); + void migrate_old_atoms(); + void migrate_new_atoms(); + void migrate_atoms_by_coords(); + void setup_multiproc(); int whichtype(char *); - void process_atoms(int); - void delete_atoms(); double xfield(int, int); double yfield(int, int); diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 82028d8316..73dc37f4cb 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -627,7 +627,7 @@ void ReadRestart::file_search(char *infile, char *outfile) if ((ptr = strstr(&ep->d_name[nbegin],end)) == NULL) continue; if (strlen(end) == 0) ptr = ep->d_name + strlen(ep->d_name); *ptr = '\0'; - if (strlen(&ep->d_name[nbegin]) < n) { + if ((int)strlen(&ep->d_name[nbegin]) < n) { strcpy(middle,&ep->d_name[nbegin]); if (ATOBIGINT(middle) > maxnum) maxnum = ATOBIGINT(middle); } diff --git a/src/read_restart.h b/src/read_restart.h index 4cee62a1cf..23d6ec3fba 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -31,11 +31,13 @@ class ReadRestart : protected Pointers { void command(int, char **); private: - int me,nprocs,nprocs_file,multiproc_file; + int me,nprocs; FILE *fp; - int multiproc; // 0 = proc 0 writes for all - // else # of procs writing files + int multiproc; // 0 = restart file is a single file + // 1 = restart file is parallel (multiple files) + int multiproc_file; // # of parallel files in restart + int nprocs_file; // total # of procs that wrote restart file // MPI-IO values diff --git a/src/reader.cpp b/src/reader.cpp index 22a21812e6..cf344b37b3 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -18,6 +18,8 @@ using namespace LAMMPS_NS; +// only proc 0 calls methods of this class, except for constructor/destructor + /* ---------------------------------------------------------------------- */ Reader::Reader(LAMMPS *lmp) : Pointers(lmp) diff --git a/src/region.cpp b/src/region.cpp index c52c0181aa..6b49a2819b 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -174,8 +174,7 @@ int Region::surface(double x, double y, double z, double cutoff) if (!openflag) { if (interior) ncontact = surface_interior(xnear,cutoff); else ncontact = surface_exterior(xnear,cutoff); - } - else{ + } else { // one of surface_int/ext() will return 0 // so no need to worry about offset of contact indices ncontact = surface_exterior(xnear,cutoff) + surface_interior(xnear,cutoff); diff --git a/src/region_block.cpp b/src/region_block.cpp index eeca132378..e55c481189 100644 --- a/src/region_block.cpp +++ b/src/region_block.cpp @@ -308,7 +308,7 @@ int RegBlock::surface_exterior(double *x, double cutoff) // could be edge or corner pt of block // do not add contact point if r >= cutoff - if (!openflag){ + if (!openflag) { if (x[0] < xlo) xp = xlo; else if (x[0] > xhi) xp = xhi; else xp = x[0]; @@ -318,13 +318,12 @@ int RegBlock::surface_exterior(double *x, double cutoff) if (x[2] < zlo) zp = zlo; else if (x[2] > zhi) zp = zhi; else zp = x[2]; - } - else{ + } else { mindist = BIG; for (int i = 0; i < 6; i++){ if (open_faces[i]) continue; dist = find_closest_point(i,x,xc,yc,zc); - if (dist < mindist){ + if (dist < mindist) { xp = xc; yp = yc; zp = zc; diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp index 0b15a3644d..7709c57aab 100644 --- a/src/region_cylinder.cpp +++ b/src/region_cylinder.cpp @@ -30,7 +30,7 @@ enum{CONSTANT,VARIABLE}; /* ---------------------------------------------------------------------- */ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : - Region(lmp, narg, arg), rstr(NULL) + Region(lmp, narg, arg), c1str(NULL), c2str(NULL), rstr(NULL) { options(narg-8,&arg[8]); @@ -44,17 +44,76 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : axis = arg[2][0]; if (axis == 'x') { - c1 = yscale*force->numeric(FLERR,arg[3]); - c2 = zscale*force->numeric(FLERR,arg[4]); + if (strstr(arg[3],"v_") == arg[3]) { + int n = strlen(arg[3]+2) + 1; + c1str = new char[n]; + strcpy(c1str,arg[3]+2); + c1 = 0.0; + c1style = VARIABLE; + varshape = 1; + } else { + c1 = yscale*force->numeric(FLERR,arg[3]); + c1style = CONSTANT; + } + if (strstr(arg[4],"v_") == arg[4]) { + int n = strlen(arg[4]+2) + 1; + c2str = new char[n]; + strcpy(c2str,arg[4]+2); + c2 = 0.0; + c2style = VARIABLE; + varshape = 1; + } else { + c2 = zscale*force->numeric(FLERR,arg[4]); + c2style = CONSTANT; + } } else if (axis == 'y') { - c1 = xscale*force->numeric(FLERR,arg[3]); - c2 = zscale*force->numeric(FLERR,arg[4]); + if (strstr(arg[3],"v_") == arg[3]) { + int n = strlen(arg[3]+2) + 1; + c1str = new char[n]; + strcpy(c1str,arg[3]+2); + c1 = 0.0; + c1style = VARIABLE; + varshape = 1; + } else { + c1 = xscale*force->numeric(FLERR,arg[3]); + c1style = CONSTANT; + } + if (strstr(arg[4],"v_") == arg[4]) { + int n = strlen(arg[4]+2) + 1; + c2str = new char[n]; + strcpy(c2str,arg[4]+2); + c2 = 0.0; + c2style = VARIABLE; + varshape = 1; + } else { + c2 = zscale*force->numeric(FLERR,arg[4]); + c2style = CONSTANT; + } } else if (axis == 'z') { - c1 = xscale*force->numeric(FLERR,arg[3]); - c2 = yscale*force->numeric(FLERR,arg[4]); + if (strstr(arg[3],"v_") == arg[3]) { + int n = strlen(arg[3]+2) + 1; + c1str = new char[n]; + strcpy(c1str,arg[3]+2); + c1 = 0.0; + c1style = VARIABLE; + varshape = 1; + } else { + c1 = xscale*force->numeric(FLERR,arg[3]); + c1style = CONSTANT; + } + if (strstr(arg[4],"v_") == arg[4]) { + int n = strlen(arg[4]+2) + 1; + c2str = new char[n]; + strcpy(c2str,arg[4]+2); + c2 = 0.0; + c2style = VARIABLE; + varshape = 1; + } else { + c2 = yscale*force->numeric(FLERR,arg[4]); + c2style = CONSTANT; + } } - rstr = NULL; if (strstr(arg[5],"v_") == arg[5]) { int n = strlen(&arg[5][2]) + 1; rstr = new char[n]; @@ -62,8 +121,6 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : radius = 0.0; rstyle = VARIABLE; varshape = 1; - variable_check(); - shape_update(); } else { radius = force->numeric(FLERR,arg[5]); if (axis == 'x') radius *= yscale; @@ -71,6 +128,11 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : rstyle = CONSTANT; } + if (varshape) { + variable_check(); + shape_update(); + } + if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) { if (domain->box_exist == 0) error->all(FLERR,"Cannot use region INF or EDGE when box does not exist"); @@ -167,6 +229,8 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : RegCylinder::~RegCylinder() { + delete [] c1str; + delete [] c2str; delete [] rstr; delete [] contact; } @@ -176,7 +240,7 @@ RegCylinder::~RegCylinder() void RegCylinder::init() { Region::init(); - if (rstr) variable_check(); + if (varshape) variable_check(); } /* ---------------------------------------------------------------------- @@ -407,14 +471,14 @@ int RegCylinder::surface_exterior(double *x, double cutoff) if (x[0] < lo) xp = lo; else if (x[0] > hi) xp = hi; else xp = x[0]; - } + + } else { // closest point on curved surface - else { dr = r - radius; dr2 = dr*dr; - if (!open_faces[2]){ + if (!open_faces[2]) { yp = c1 + del1*radius/r; zp = c2 + del2*radius/r; if (x[0] < lo) { @@ -440,7 +504,7 @@ int RegCylinder::surface_exterior(double *x, double cutoff) else d2 = dr2 + dx*dx; if (d2 < d2prev) { xp = lo; - if (r < radius){ + if (r < radius) { yp = x[1]; zp = x[2]; } @@ -501,11 +565,11 @@ int RegCylinder::surface_exterior(double *x, double cutoff) if (x[1] < lo) yp = lo; else if (x[1] > hi) yp = hi; else yp = x[1]; - } + + } else { // closest point on curved surface - else { dr = r - radius; dr2 = dr*dr; if (!open_faces[2]){ @@ -595,25 +659,23 @@ int RegCylinder::surface_exterior(double *x, double cutoff) if (x[2] < lo) zp = lo; else if (x[2] > hi) zp = hi; else zp = x[2]; - } + + } else { // closest point on curved surface - else { dr = r - radius; dr2 = dr*dr; - if (!open_faces[2]){ + if (!open_faces[2]) { xp = c1 + del1*radius/r; yp = c2 + del2*radius/r; if (x[2] < lo) { dx = lo-x[2]; zp = lo; - } - else if (x[2] > hi) { + } else if (x[2] > hi) { dx = x[2]-hi; zp = hi; - } - else { + } else { dx = 0; zp = x[2]; } @@ -667,12 +729,27 @@ int RegCylinder::surface_exterior(double *x, double cutoff) void RegCylinder::shape_update() { - radius = input->variable->compute_equal(rvar); - if (radius < 0.0) - error->one(FLERR,"Variable evaluation in region gave bad value"); - if (axis == 'x') radius *= xscale; - else if (axis == 'y') radius*= yscale; - else radius *= zscale; + if (c1style == VARIABLE) c1 = input->variable->compute_equal(c1var); + if (c2style == VARIABLE) c2 = input->variable->compute_equal(c2var); + if (rstyle == VARIABLE) { + radius = input->variable->compute_equal(rvar); + if (radius < 0.0) + error->one(FLERR,"Variable evaluation in region gave bad value"); + } + + if (axis == 'x') { + if (c1style == VARIABLE) c1 *= yscale; + if (c2style == VARIABLE) c2 *= zscale; + if (rstyle == VARIABLE) radius *= yscale; + } else if (axis == 'y') { + if (c1style == VARIABLE) c1 *= xscale; + if (c2style == VARIABLE) c2 *= zscale; + if (rstyle == VARIABLE) radius *= xscale; + } else { // axis == 'z' + if (c1style == VARIABLE) c1 *= xscale; + if (c2style == VARIABLE) c2 *= yscale; + if (rstyle == VARIABLE) radius *= xscale; + } } /* ---------------------------------------------------------------------- @@ -681,11 +758,29 @@ void RegCylinder::shape_update() void RegCylinder::variable_check() { - rvar = input->variable->find(rstr); - if (rvar < 0) - error->all(FLERR,"Variable name for region cylinder does not exist"); - if (!input->variable->equalstyle(rvar)) - error->all(FLERR,"Variable for region cylinder is invalid style"); + if (c1style == VARIABLE) { + c1var = input->variable->find(c1str); + if (c1var < 0) + error->all(FLERR,"Variable name for region cylinder does not exist"); + if (!input->variable->equalstyle(c1var)) + error->all(FLERR,"Variable for region cylinder is invalid style"); + } + + if (c2style == VARIABLE) { + c2var = input->variable->find(c2str); + if (c2var < 0) + error->all(FLERR,"Variable name for region cylinder does not exist"); + if (!input->variable->equalstyle(c2var)) + error->all(FLERR,"Variable for region cylinder is invalid style"); + } + + if (rstyle == VARIABLE) { + rvar = input->variable->find(rstr); + if (rvar < 0) + error->all(FLERR,"Variable name for region cylinder does not exist"); + if (!input->variable->equalstyle(rvar)) + error->all(FLERR,"Variable for region cylinder is invalid style"); + } } @@ -698,17 +793,15 @@ void RegCylinder::variable_check() void RegCylinder::set_velocity_shape() { - if (axis == 'x'){ + if (axis == 'x') { xcenter[0] = 0; xcenter[1] = c1; xcenter[2] = c2; - } - else if (axis == 'y'){ + } else if (axis == 'y') { xcenter[0] = c1; xcenter[1] = 0; xcenter[2] = c2; - } - else{ + } else { xcenter[0] = c1; xcenter[1] = c2; xcenter[2] = 0; @@ -728,17 +821,15 @@ void RegCylinder::set_velocity_shape() void RegCylinder::velocity_contact_shape(double *vwall, double *xc) { double delx, dely, delz; // Displacement of contact point in x,y,z - if (axis == 'x'){ + if (axis == 'x') { delx = 0; dely = (xc[1] - xcenter[1])*(1 - rprev/radius); delz = (xc[2] - xcenter[2])*(1 - rprev/radius); - } - else if (axis == 'y'){ + } else if (axis == 'y') { delx = (xc[0] - xcenter[0])*(1 - rprev/radius); dely = 0; delz = (xc[2] - xcenter[2])*(1 - rprev/radius); - } - else{ + } else { delx = (xc[0] - xcenter[0])*(1 - rprev/radius); dely = (xc[1] - xcenter[1])*(1 - rprev/radius); delz = 0; @@ -746,6 +837,5 @@ void RegCylinder::velocity_contact_shape(double *vwall, double *xc) vwall[0] += delx/update->dt; vwall[1] += dely/update->dt; vwall[2] += delz/update->dt; - //printf ("R is %g, prev %g, velocity of wall at %g %g %g is %g %g %g\n",radius,rprev,xc[0],xc[1],xc[2],vwall[0],vwall[1],vwall[2]); } diff --git a/src/region_cylinder.h b/src/region_cylinder.h index a6b513b2d7..55b4bf3142 100644 --- a/src/region_cylinder.h +++ b/src/region_cylinder.h @@ -43,8 +43,10 @@ class RegCylinder : public Region { double c1,c2; double radius; double lo,hi; + int c1style,c1var; + int c2style,c2var; int rstyle,rvar; - char *rstr; + char *c1str,*c2str,*rstr; void variable_check(); diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp index 5645b3369d..8080ef5882 100644 --- a/src/region_sphere.cpp +++ b/src/region_sphere.cpp @@ -28,15 +28,46 @@ enum{CONSTANT,VARIABLE}; /* ---------------------------------------------------------------------- */ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) : - Region(lmp, narg, arg) + Region(lmp, narg, arg), xstr(NULL), ystr(NULL), zstr(NULL), rstr(NULL) { options(narg-6,&arg[6]); - xc = xscale*force->numeric(FLERR,arg[2]); - yc = yscale*force->numeric(FLERR,arg[3]); - zc = zscale*force->numeric(FLERR,arg[4]); + if (strstr(arg[2],"v_") == arg[2]) { + int n = strlen(arg[2]+2) + 1; + xstr = new char[n]; + strcpy(xstr,arg[2]+2); + xc = 0.0; + xstyle = VARIABLE; + varshape = 1; + } else { + xc = xscale*force->numeric(FLERR,arg[2]); + xstyle = CONSTANT; + } + + if (strstr(arg[3],"v_") == arg[3]) { + int n = strlen(arg[3]+2) + 1; + ystr = new char[n]; + strcpy(ystr,arg[3]+2); + yc = 0.0; + ystyle = VARIABLE; + varshape = 1; + } else { + yc = yscale*force->numeric(FLERR,arg[3]); + ystyle = CONSTANT; + } + + if (strstr(arg[4],"v_") == arg[4]) { + int n = strlen(arg[4]+2) + 1; + zstr = new char[n]; + strcpy(zstr,arg[4]+2); + zc = 0.0; + zstyle = VARIABLE; + varshape = 1; + } else { + zc = zscale*force->numeric(FLERR,arg[4]); + zstyle = CONSTANT; + } - rstr = NULL; if (strstr(arg[5],"v_") == arg[5]) { int n = strlen(&arg[5][2]) + 1; rstr = new char[n]; @@ -44,19 +75,22 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) : radius = 0.0; rstyle = VARIABLE; varshape = 1; - variable_check(); - shape_update(); } else { radius = xscale*force->numeric(FLERR,arg[5]); rstyle = CONSTANT; } + if (varshape) { + variable_check(); + shape_update(); + } + // error check if (radius < 0.0) error->all(FLERR,"Illegal region sphere command"); // extent of sphere - // for variable radius, uses initial radius + // for variable radius, uses initial radius and origin for variable center if (interior) { bboxflag = 1; @@ -77,6 +111,9 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) : RegSphere::~RegSphere() { + delete [] xstr; + delete [] ystr; + delete [] zstr; delete [] rstr; delete [] contact; } @@ -86,7 +123,7 @@ RegSphere::~RegSphere() void RegSphere::init() { Region::init(); - if (rstr) variable_check(); + if (varshape) variable_check(); } /* ---------------------------------------------------------------------- @@ -168,9 +205,20 @@ int RegSphere::surface_exterior(double *x, double cutoff) void RegSphere::shape_update() { - radius = xscale * input->variable->compute_equal(rvar); - if (radius < 0.0) - error->one(FLERR,"Variable evaluation in region gave bad value"); + if (xstyle == VARIABLE) + xc = xscale * input->variable->compute_equal(xvar); + + if (ystyle == VARIABLE) + yc = yscale * input->variable->compute_equal(yvar); + + if (zstyle == VARIABLE) + zc = zscale * input->variable->compute_equal(zvar); + + if (rstyle == VARIABLE) { + radius = xscale * input->variable->compute_equal(rvar); + if (radius < 0.0) + error->one(FLERR,"Variable evaluation in region gave bad value"); + } } /* ---------------------------------------------------------------------- @@ -179,13 +227,38 @@ void RegSphere::shape_update() void RegSphere::variable_check() { - rvar = input->variable->find(rstr); - if (rvar < 0) - error->all(FLERR,"Variable name for region sphere does not exist"); - if (!input->variable->equalstyle(rvar)) - error->all(FLERR,"Variable for region sphere is invalid style"); -} + if (xstyle == VARIABLE) { + xvar = input->variable->find(xstr); + if (xvar < 0) + error->all(FLERR,"Variable name for region sphere does not exist"); + if (!input->variable->equalstyle(xvar)) + error->all(FLERR,"Variable for region sphere is invalid style"); + } + if (ystyle == VARIABLE) { + yvar = input->variable->find(ystr); + if (yvar < 0) + error->all(FLERR,"Variable name for region sphere does not exist"); + if (!input->variable->equalstyle(yvar)) + error->all(FLERR,"Variable for region sphere is invalid style"); + } + + if (zstyle == VARIABLE) { + zvar = input->variable->find(zstr); + if (zvar < 0) + error->all(FLERR,"Variable name for region sphere does not exist"); + if (!input->variable->equalstyle(zvar)) + error->all(FLERR,"Variable for region sphere is invalid style"); + } + + if (rstyle == VARIABLE) { + rvar = input->variable->find(rstr); + if (rvar < 0) + error->all(FLERR,"Variable name for region sphere does not exist"); + if (!input->variable->equalstyle(rvar)) + error->all(FLERR,"Variable for region sphere is invalid style"); + } +} /* ---------------------------------------------------------------------- Set values needed to calculate velocity due to shape changes. diff --git a/src/region_sphere.h b/src/region_sphere.h index c003a91651..82bac6a619 100644 --- a/src/region_sphere.h +++ b/src/region_sphere.h @@ -40,8 +40,11 @@ class RegSphere : public Region { private: double xc,yc,zc; double radius; + int xstyle,xvar; + int ystyle,yvar; + int zstyle,zvar; int rstyle,rvar; - char *rstr; + char *xstr,*ystr,*zstr,*rstr; void variable_check(); }; diff --git a/src/rerun.cpp b/src/rerun.cpp index f8a37b5946..063ea882c2 100644 --- a/src/rerun.cpp +++ b/src/rerun.cpp @@ -57,7 +57,7 @@ void Rerun::command(int narg, char **arg) if (nfile == 0 || nfile == narg) error->all(FLERR,"Illegal rerun command"); // parse optional args up until "dump" - // user MAXBIGINT -1 so Output can add 1 to it and still be a big int + // use MAXBIGINT -1 so Output can add 1 to it and still be a big int bigint first = 0; bigint last = MAXBIGINT - 1; diff --git a/src/set.cpp b/src/set.cpp index 34b86ea328..00b2d8a9b0 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -964,6 +964,21 @@ void Set::set(int keyword) count++; } + // update bonus data numbers + if (keyword == SHAPE) { + bigint nlocal_bonus = avec_ellipsoid->nlocal_bonus; + MPI_Allreduce(&nlocal_bonus,&atom->nellipsoids,1, + MPI_LMP_BIGINT,MPI_SUM,world); + } + if (keyword == LENGTH) { + bigint nlocal_bonus = avec_line->nlocal_bonus; + MPI_Allreduce(&nlocal_bonus,&atom->nlines,1,MPI_LMP_BIGINT,MPI_SUM,world); + } + if (keyword == TRI) { + bigint nlocal_bonus = avec_tri->nlocal_bonus; + MPI_Allreduce(&nlocal_bonus,&atom->ntris,1,MPI_LMP_BIGINT,MPI_SUM,world); + } + // clear up per-atom memory if allocated memory->destroy(vec1); diff --git a/src/utils.cpp b/src/utils.cpp new file mode 100644 index 0000000000..c3c173a73f --- /dev/null +++ b/src/utils.cpp @@ -0,0 +1,440 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "utils.h" +#include "error.h" + +/*! \file utils.cpp */ + +/* + * Mini regex-module adapted from https://github.com/kokke/tiny-regex-c + * which is in the public domain. + * + * Supports: + * --------- + * '.' Dot, matches any character + * '^' Start anchor, matches beginning of string + * '$' End anchor, matches end of string + * '*' Asterisk, match zero or more (greedy) + * '+' Plus, match one or more (greedy) + * '?' Question, match zero or one (non-greedy) + * '[abc]' Character class, match if one of {'a', 'b', 'c'} + * '[a-zA-Z]' Character ranges, the character set of the ranges { a-z | A-Z } + * '\s' Whitespace, \t \f \r \n \v and spaces + * '\S' Non-whitespace + * '\w' Alphanumeric, [a-zA-Z0-9_] + * '\W' Non-alphanumeric + * '\d' Digits, [0-9] + * '\D' Non-digits + * + * *NOT* supported: + * '[^abc]' Inverted class + * 'a|b' Branches + * '(abc)+' Groups + */ + +extern "C" +{ + /** Match text against a (simplified) regular expression + * (regexp will be compiled automatically). */ + static int re_match(const char *text, const char *pattern); +} + +using namespace LAMMPS_NS; + +/** More flexible and specific matching of a string against a pattern. + * This function is supposed to be a more safe, more specific and + * simple to use API to find pattern matches. The purpose is to replace + * uses of either strncmp() or strstr() in the code base to find + * substrings safely. With strncmp() finding prefixes, the number of + * characters to match must be counted, which can lead to errors, + * while using "^pattern" will do the same with less problems. + * Matching for suffixes using strstr() is not as specific as 'pattern$', + * and complex matches, e.g. "^rigid.*\/small.*", to match all small + * body optimized rigid fixes require only one test. + * + * The use of std::string arguments allows for simple concatenation + * even with char * type variables. + * Example: utils::strmatch(text, std::string("^") + charptr) + */ +bool utils::strmatch(std::string text, std::string pattern) +{ + const int pos = re_match(text.c_str(),pattern.c_str()); + return (pos >= 0); +} + +/* utility function to avoid code repetition when parsing args */ +int utils::cfvarg(std::string mode, const char *arg, char *&cfv_id) +{ + int rv = utils::NONE; + cfv_id = NULL; + + if (!arg) return rv; + + if (utils::strmatch(arg,std::string("^[") + mode + "]_")) { + if (*arg == 'c') rv = utils::COMPUTE; + else if (*arg == 'f') rv = utils::FIX; + else if (*arg == 'v') rv = utils::VARIABLE; + else return rv; // should not happen + + arg += 2; + int n = strlen(arg)+1; + cfv_id = new char[n]; + strcpy(cfv_id,arg); + } + + return rv; +} + +/* like fgets() but aborts with an error or EOF is encountered */ +void utils::sfgets(const char *srcname, int srcline, char *s, int size, + FILE *fp, const char *filename, Error *error) +{ + char *rv = fgets(s,size,fp); + if (rv == NULL) { // something went wrong + std::string errmsg; + + if (feof(fp)) { + errmsg = "Unexpected end of file while reading file '"; + } else if (ferror(fp)) { + errmsg = "Unexpected error while reading file '"; + } else { + errmsg = "Unexpected short read while reading file '"; + } + errmsg += filename; + errmsg += "'"; + + if (error) error->one(srcname,srcline,errmsg.c_str()); + if (s) *s = '\0'; // truncate string to empty in case error is NULL + } + return; +} + +/* ------------------------------------------------------------------ */ + +extern "C" { + /* Typedef'd pointer to get abstract datatype. */ + typedef struct regex_t *re_t; + + /* Compile regex string pattern to a regex_t-array. */ + static re_t re_compile(const char *pattern); + + + /* Find matches of the compiled pattern inside text. */ + static int re_matchp(const char *text, re_t pattern); + + +/* Definitions: */ + +#define MAX_REGEXP_OBJECTS 30 /* Max number of regex symbols in expression. */ +#define MAX_CHAR_CLASS_LEN 40 /* Max length of character-class buffer in. */ + + + enum { UNUSED, DOT, BEGIN, END, QUESTIONMARK, STAR, PLUS, + CHAR, CHAR_CLASS, INV_CHAR_CLASS, DIGIT, NOT_DIGIT, + ALPHA, NOT_ALPHA, WHITESPACE, NOT_WHITESPACE /*, BRANCH */ }; + + typedef struct regex_t { + unsigned char type; /* CHAR, STAR, etc. */ + union { + unsigned char ch; /* the character itself */ + unsigned char *ccl; /* OR a pointer to characters in class */ + }; + } regex_t; + +/* Private function declarations: */ + static int matchpattern(regex_t *pattern, const char *text); + static int matchcharclass(char c, const char *str); + static int matchstar(regex_t p, regex_t *pattern, const char *text); + static int matchplus(regex_t p, regex_t *pattern, const char *text); + static int matchone(regex_t p, char c); + static int matchdigit(char c); + static int matchalpha(char c); + static int matchwhitespace(char c); + static int matchmetachar(char c, const char *str); + static int matchrange(char c, const char *str); + static int ismetachar(char c); + +/* Semi-public functions: */ + int re_match(const char *text, const char *pattern) + { + return re_matchp(text, re_compile(pattern)); + } + + int re_matchp(const char *text, re_t pattern) + { + if (pattern != 0) { + if (pattern[0].type == BEGIN) { + return ((matchpattern(&pattern[1], text)) ? 0 : -1); + } else { + int idx = -1; + + do { + idx += 1; + + if (matchpattern(pattern, text)) { + if (text[0] == '\0') + return -1; + + return idx; + } + } + while (*text++ != '\0'); + } + } + return -1; + } + + re_t re_compile(const char *pattern) + { + /* The sizes of the two static arrays below substantiates the static RAM usage of this module. + MAX_REGEXP_OBJECTS is the max number of symbols in the expression. + MAX_CHAR_CLASS_LEN determines the size of buffer for chars in all char-classes in the expression. */ + static regex_t re_compiled[MAX_REGEXP_OBJECTS]; + static unsigned char ccl_buf[MAX_CHAR_CLASS_LEN]; + int ccl_bufidx = 1; + + char c; /* current char in pattern */ + int i = 0; /* index into pattern */ + int j = 0; /* index into re_compiled */ + + while (pattern[i] != '\0' && (j+1 < MAX_REGEXP_OBJECTS)) { + c = pattern[i]; + + switch (c) { + /* Meta-characters: */ + case '^': { re_compiled[j].type = BEGIN; } break; + case '$': { re_compiled[j].type = END; } break; + case '.': { re_compiled[j].type = DOT; } break; + case '*': { re_compiled[j].type = STAR; } break; + case '+': { re_compiled[j].type = PLUS; } break; + case '?': { re_compiled[j].type = QUESTIONMARK; } break; + + /* Escaped character-classes (\s \w ...): */ + case '\\': { + if (pattern[i+1] != '\0') { + /* Skip the escape-char '\\' */ + i += 1; + /* ... and check the next */ + switch (pattern[i]) { + /* Meta-character: */ + case 'd': { re_compiled[j].type = DIGIT; } break; + case 'D': { re_compiled[j].type = NOT_DIGIT; } break; + case 'w': { re_compiled[j].type = ALPHA; } break; + case 'W': { re_compiled[j].type = NOT_ALPHA; } break; + case 's': { re_compiled[j].type = WHITESPACE; } break; + case 'S': { re_compiled[j].type = NOT_WHITESPACE; } break; + + /* Escaped character, e.g. '.' or '$' */ + default: { + re_compiled[j].type = CHAR; + re_compiled[j].ch = pattern[i]; + } break; + } + } + /* '\\' as last char in pattern -> invalid regular expression. */ + } break; + + /* Character class: */ + case '[': { + /* Remember where the char-buffer starts. */ + int buf_begin = ccl_bufidx; + + /* Look-ahead to determine if negated */ + if (pattern[i+1] == '^') { + re_compiled[j].type = INV_CHAR_CLASS; + i += 1; /* Increment i to avoid including '^' in the char-buffer */ + } else { + re_compiled[j].type = CHAR_CLASS; + } + + /* Copy characters inside [..] to buffer */ + while ((pattern[++i] != ']') && (pattern[i] != '\0')) { + /* Missing ] */ + if (pattern[i] == '\\') { + if (ccl_bufidx >= MAX_CHAR_CLASS_LEN - 1) { + return 0; + } + ccl_buf[ccl_bufidx++] = pattern[i++]; + } else if (ccl_bufidx >= MAX_CHAR_CLASS_LEN) { + return 0; + } + ccl_buf[ccl_bufidx++] = pattern[i]; + } + if (ccl_bufidx >= MAX_CHAR_CLASS_LEN) { + /* Catches cases such as [00000000000000000000000000000000000000][ */ + return 0; + } + /* Null-terminate string end */ + ccl_buf[ccl_bufidx++] = 0; + re_compiled[j].ccl = &ccl_buf[buf_begin]; + } break; + + /* Other characters: */ + default: { + re_compiled[j].type = CHAR; + re_compiled[j].ch = c; + } break; + } + i += 1; + j += 1; + } + /* 'UNUSED' is a sentinel used to indicate end-of-pattern */ + re_compiled[j].type = UNUSED; + + return (re_t) re_compiled; + } + + +/* Private functions: */ + static int matchdigit(char c) + { + return ((c >= '0') && (c <= '9')); + } + + static int matchalpha(char c) + { + return ((c >= 'a') && (c <= 'z')) || ((c >= 'A') && (c <= 'Z')); + } + + static int matchwhitespace(char c) + { + return ((c == ' ') || (c == '\t') || (c == '\n') || (c == '\r') || (c == '\f') || (c == '\v')); + } + + static int matchalphanum(char c) + { + return ((c == '_') || matchalpha(c) || matchdigit(c)); + } + + static int matchrange(char c, const char *str) + { + return ((c != '-') && (str[0] != '\0') + && (str[0] != '-') && (str[1] == '-') + && (str[1] != '\0') && (str[2] != '\0') + && ((c >= str[0]) && (c <= str[2]))); + } + + static int ismetachar(char c) + { + return ((c == 's') || (c == 'S') + || (c == 'w') || (c == 'W') + || (c == 'd') || (c == 'D')); + } + + static int matchmetachar(char c, const char *str) + { + switch (str[0]) { + case 'd': return matchdigit(c); + case 'D': return !matchdigit(c); + case 'w': return matchalphanum(c); + case 'W': return !matchalphanum(c); + case 's': return matchwhitespace(c); + case 'S': return !matchwhitespace(c); + default: return (c == str[0]); + } + } + + static int matchcharclass(char c, const char *str) + { + do { + if (matchrange(c, str)) { + return 1; + } else if (str[0] == '\\') { + /* Escape-char: increment str-ptr and match on next char */ + str += 1; + if (matchmetachar(c, str)) { + return 1; + } else if ((c == str[0]) && !ismetachar(c)) { + return 1; + } + } else if (c == str[0]) { + if (c == '-') { + return ((str[-1] == '\0') || (str[1] == '\0')); + } else { + return 1; + } + } + } + while (*str++ != '\0'); + + return 0; + } + + static int matchone(regex_t p, char c) + { + switch (p.type) { + case DOT: return 1; + case CHAR_CLASS: return matchcharclass(c, (const char *)p.ccl); + case INV_CHAR_CLASS: return !matchcharclass(c, (const char *)p.ccl); + case DIGIT: return matchdigit(c); + case NOT_DIGIT: return !matchdigit(c); + case ALPHA: return matchalphanum(c); + case NOT_ALPHA: return !matchalphanum(c); + case WHITESPACE: return matchwhitespace(c); + case NOT_WHITESPACE: return !matchwhitespace(c); + default: return (p.ch == c); + } + } + + static int matchstar(regex_t p, regex_t *pattern, const char *text) + { + do { + if (matchpattern(pattern, text)) + return 1; + } + while ((text[0] != '\0') && matchone(p, *text++)); + + return 0; + } + + static int matchplus(regex_t p, regex_t *pattern, const char *text) + { + while ((text[0] != '\0') && matchone(p, *text++)) { + if (matchpattern(pattern, text)) + return 1; + } + return 0; + } + + static int matchquestion(regex_t p, regex_t *pattern, const char *text) + { + if (p.type == UNUSED) + return 1; + if (matchpattern(pattern, text)) + return 1; + if (*text && matchone(p, *text++)) + return matchpattern(pattern, text); + return 0; + } + +/* Iterative matching */ + static int matchpattern(regex_t *pattern, const char *text) + { + do { + if ((pattern[0].type == UNUSED) || (pattern[1].type == QUESTIONMARK)) { + return matchquestion(pattern[0], &pattern[2], text); + } else if (pattern[1].type == STAR) { + return matchstar(pattern[0], &pattern[2], text); + } else if (pattern[1].type == PLUS) { + return matchplus(pattern[0], &pattern[2], text); + } else if ((pattern[0].type == END) && pattern[1].type == UNUSED) { + return (text[0] == '\0'); + } + } + while ((text[0] != '\0') && matchone(*pattern++, *text++)); + + return 0; + } +} diff --git a/src/utils.h b/src/utils.h new file mode 100644 index 0000000000..2596fcd774 --- /dev/null +++ b/src/utils.h @@ -0,0 +1,76 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_UTILS_H +#define LMP_UTILS_H + +/*! \file utils.h */ + +#include +#include + +namespace LAMMPS_NS { + + // forward declarations + class Error; + + namespace utils { + + /** \brief Match text against a simplified regex pattern + * + * \param text the text to be matched against the pattern + * \param pattern the search pattern, which may contain regexp markers + * \return true if the pattern matches, false if not + */ + bool strmatch(std::string text, std::string pattern); + + /** Categories of special arguments for cfvarg() function + * + * Enum starts from 100 to avoid conflicts with other local define flags + */ + enum {NONE=100, /// does not match any category + COMPUTE, /// processed a compute + FIX, /// processed a fix + VARIABLE /// processed a variable + }; + + /** \brief Convenience function to process 'c_', 'f_', and 'v_' arguments + * + * \param mode types to search for. 1-3 char string from 'c', 'f', or 'v' + * \param arg argument string to test against the prefixes + * \param cfv_id name or ID of the compute, fix, or variable + * \return utils::COMPUTE, utils::FIX, utils::VARIABLE or utils::NONE + */ + int cfvarg(std::string mode, const char *arg, char *&cfv_id); + + /** \brief safe wrapper around fgets() which aborts on errors + * or EOF and prints a suitable error message to help debugging + * + * \param srcname name of the calling source file (from FLERR macro) + * \param srcline line in the calling source file (from FLERR macro) + * \param s buffer for storing the result of fgets() + * \param size size of buffer s (max number of bytes read by fgets()) + * \param fp file pointer used by fgets() + * \param filename file name associated with fp (for error message) + * \param error pointer to Error class instance (for abort) + */ + void sfgets(const char *srcname, int srcline, char *s, int size, + FILE *fp, const char *filename, Error *error); + } +} + +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/variable.cpp b/src/variable.cpp index 9c837719f2..c0e4dae7d0 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -34,7 +34,7 @@ #include "random_mars.h" #include "math_const.h" #include "atom_masks.h" -#include "python.h" +#include "lmppython.h" #include "memory.h" #include "info.h" #include "error.h" @@ -1101,6 +1101,7 @@ void Variable::remove(int n) pad[i-1] = pad[i]; reader[i-1] = reader[i]; data[i-1] = data[i]; + dvalue[i-1] = dvalue[i]; } nvar--; } @@ -1352,7 +1353,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (index1 > compute->size_vector && compute->size_vector_variable == 0) print_var_error(FLERR,"Variable formula compute vector " - "is accessed out-of-range",ivar); + "is accessed out-of-range",ivar,0); if (update->whichflag == 0) { if (compute->invoked_vector != update->ntimestep) print_var_error(FLERR,"Compute used in variable between runs " @@ -1381,10 +1382,10 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (index1 > compute->size_array_rows && compute->size_array_rows_variable == 0) print_var_error(FLERR,"Variable formula compute array " - "is accessed out-of-range",ivar); + "is accessed out-of-range",ivar,0); if (index2 > compute->size_array_cols) print_var_error(FLERR,"Variable formula compute array " - "is accessed out-of-range",ivar); + "is accessed out-of-range",ivar,0); if (update->whichflag == 0) { if (compute->invoked_array != update->ntimestep) print_var_error(FLERR,"Compute used in variable between runs " @@ -1494,7 +1495,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (index2 > compute->size_peratom_cols) print_var_error(FLERR,"Variable formula compute " - "array is accessed out-of-range",ivar); + "array is accessed out-of-range",ivar,0); if (update->whichflag == 0) { if (compute->invoked_peratom != update->ntimestep) print_var_error(FLERR,"Compute used in variable " @@ -1555,7 +1556,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) "vector-style variable formula",ivar); if (index1 > compute->size_peratom_cols) print_var_error(FLERR,"Variable formula compute array " - "is accessed out-of-range",ivar); + "is accessed out-of-range",ivar,0); if (update->whichflag == 0) { if (compute->invoked_peratom != update->ntimestep) print_var_error(FLERR,"Compute used in variable " @@ -1649,7 +1650,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (index1 > fix->size_vector && fix->size_vector_variable == 0) print_var_error(FLERR,"Variable formula fix vector is " - "accessed out-of-range",ivar); + "accessed out-of-range",ivar,0); if (update->whichflag > 0 && update->ntimestep % fix->global_freq) print_var_error(FLERR,"Fix in variable not computed " "at a compatible time",ivar); @@ -1671,10 +1672,10 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (index1 > fix->size_array_rows && fix->size_array_rows_variable == 0) print_var_error(FLERR,"Variable formula fix array is " - "accessed out-of-range",ivar); + "accessed out-of-range",ivar,0); if (index2 > fix->size_array_cols) print_var_error(FLERR,"Variable formula fix array is " - "accessed out-of-range",ivar); + "accessed out-of-range",ivar,0); if (update->whichflag > 0 && update->ntimestep % fix->global_freq) print_var_error(FLERR,"Fix in variable not computed at a " "compatible time",ivar); @@ -1775,7 +1776,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (index2 > fix->size_peratom_cols) print_var_error(FLERR,"Variable formula fix array is " - "accessed out-of-range",ivar); + "accessed out-of-range",ivar,0); if (update->whichflag > 0 && update->ntimestep % fix->peratom_freq) print_var_error(FLERR,"Fix in variable not computed " @@ -1822,7 +1823,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) "equal-style variable formula",ivar); if (index1 > fix->size_peratom_cols) print_var_error(FLERR,"Variable formula fix array " - "is accessed out-of-range",ivar); + "is accessed out-of-range",ivar,0); if (update->whichflag > 0 && update->ntimestep % fix->peratom_freq) print_var_error(FLERR,"Fix in variable not computed at " @@ -2202,18 +2203,18 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) argstack[nargstack++] = value1 * value2; else if (opprevious == DIVIDE) { if (value2 == 0.0) - print_var_error(FLERR,"Divide by 0 in variable formula",ivar); + print_var_error(FLERR,"Divide by 0 in variable formula",ivar,0); argstack[nargstack++] = value1 / value2; } else if (opprevious == MODULO) { if (value2 == 0.0) - print_var_error(FLERR,"Modulo 0 in variable formula",ivar); + print_var_error(FLERR,"Modulo 0 in variable formula",ivar,0); argstack[nargstack++] = fmod(value1,value2); } else if (opprevious == CARAT) { if (value2 == 0.0) argstack[nargstack++] = 1.0; else if ((value1 == 0.0) && (value2 < 0.0)) print_var_error(FLERR,"Invalid power expression in " - "variable formula",ivar); + "variable formula",ivar,0); else argstack[nargstack++] = pow(value1,value2); } else if (opprevious == UNARY) { argstack[nargstack++] = -value2; @@ -3372,7 +3373,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, else { if (value1 < 0.0) print_var_error(FLERR,"Sqrt of negative value in " - "variable formula",ivar); + "variable formula",ivar,0); argstack[nargstack++] = sqrt(value1); } @@ -3388,7 +3389,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, else { if (value1 <= 0.0) print_var_error(FLERR,"Log of zero/negative value in " - "variable formula",ivar); + "variable formula",ivar,0); argstack[nargstack++] = log(value1); } } else if (strcmp(word,"log") == 0) { @@ -3398,7 +3399,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, else { if (value1 <= 0.0) print_var_error(FLERR,"Log of zero/negative value in " - "variable formula",ivar); + "variable formula",ivar,0); argstack[nargstack++] = log10(value1); } } else if (strcmp(word,"abs") == 0) { @@ -3429,7 +3430,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, if (tree) newtree->type = ASIN; else { if (value1 < -1.0 || value1 > 1.0) - print_var_error(FLERR,"Arcsin of invalid value in variable formula",ivar); + print_var_error(FLERR,"Arcsin of invalid value in variable formula",ivar,0); argstack[nargstack++] = asin(value1); } } else if (strcmp(word,"acos") == 0) { @@ -3438,7 +3439,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, if (tree) newtree->type = ACOS; else { if (value1 < -1.0 || value1 > 1.0) - print_var_error(FLERR,"Arccos of invalid value in variable formula",ivar); + print_var_error(FLERR,"Arccos of invalid value in variable formula",ivar,0); argstack[nargstack++] = acos(value1); } } else if (strcmp(word,"atan") == 0) { @@ -4032,7 +4033,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else if (index && compute->array_flag) { if (index > compute->size_array_cols) print_var_error(FLERR,"Variable formula compute array " - "is accessed out-of-range",ivar); + "is accessed out-of-range",ivar,0); if (update->whichflag == 0) { if (compute->invoked_array != update->ntimestep) print_var_error(FLERR,"Compute used in variable between runs " @@ -4652,14 +4653,22 @@ char *Variable::find_next_comma(char *str) ------------------------------------------------------------------------- */ void Variable::print_var_error(const char *srcfile, int lineno, - const char *errmsg, int ivar) + const char *errmsg, int ivar, int global) { if ((ivar >= 0) && (ivar < nvar)) { char msg[128]; snprintf(msg,128,"Variable %s: %s",names[ivar],errmsg); - error->all(srcfile,lineno,msg); - } else error->all(srcfile,lineno,errmsg); + if (global) + error->all(srcfile,lineno,msg); + else + error->one(srcfile,lineno,msg); + } else { + if (global) + error->all(srcfile,lineno,errmsg); + else + error->one(srcfile,lineno,errmsg); + } } /* ---------------------------------------------------------------------- diff --git a/src/variable.h b/src/variable.h index 9a6aa4c0b4..a37ee4cff7 100644 --- a/src/variable.h +++ b/src/variable.h @@ -88,17 +88,15 @@ class Variable : protected Pointers { int nvector; // length of array for vector-style variable int nstride; // stride between atoms if array is a 2d array int selfalloc; // 1 if array is allocated here, else 0 - int ivalue1,ivalue2; // extra values for needed for gmask,rmask,grmask + int ivalue1,ivalue2; // extra values needed for gmask,rmask,grmask int nextra; // # of additional args beyond first 2 Tree *first,*second; // ptrs further down tree for first 2 args Tree **extra; // ptrs further down tree for nextra args Tree() : array(NULL), iarray(NULL), barray(NULL), - selfalloc(0), nextra(0), - first(NULL), second(NULL), extra(NULL) - { - } + selfalloc(0), ivalue1(0), ivalue2(0), nextra(0), + first(NULL), second(NULL), extra(NULL) {} }; int compute_python(int); @@ -127,7 +125,7 @@ class Variable : protected Pointers { double constant(char *); int parse_args(char *, char **); char *find_next_comma(char *); - void print_var_error(const char *, int, const char *, int); + void print_var_error(const char *, int, const char *, int, int global=1); void print_tree(Tree *, int); }; diff --git a/src/version.h b/src/version.h index 9b4a006f86..0539f757c9 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "12 Dec 2018" +#define LAMMPS_VERSION "28 Feb 2019" diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp index 83da6e4319..9bf54b3c08 100644 --- a/src/write_coeff.cpp +++ b/src/write_coeff.cpp @@ -25,6 +25,7 @@ #include "universe.h" #include "error.h" #include "domain.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -112,18 +113,18 @@ void WriteCoeff::command(int narg, char **arg) const char *section = (const char *)""; fputs(str,two); // style - fgets(str,256,one); // coeff + utils::sfgets(FLERR,str,256,one,file,error); // coeff n = strlen(str); strcpy(coeff,str); coeff[n-1] = '\0'; - fgets(str,256,one); + utils::sfgets(FLERR,str,256,one,file,error); while (strcmp(str,"end\n") != 0) { if (coeff_mode == REGULAR_MODE) { fprintf(two,"%s %s",coeff,str); - fgets(str,256,one); + utils::sfgets(FLERR,str,256,one,file,error); } else if (coeff_mode == CLASS2_MODE) { @@ -135,7 +136,7 @@ void WriteCoeff::command(int narg, char **arg) // all but the the last section end with an empty line. // skip it and read and parse the next section title - fgets(str,256,one); + utils::sfgets(FLERR,str,256,one,file,error); if (strcmp(str,"BondBond Coeffs\n") == 0) section = (const char *)"bb"; @@ -154,8 +155,9 @@ void WriteCoeff::command(int narg, char **arg) else if (strcmp(str,"AngleAngle Coeffs\n") == 0) section = (const char *)"aa"; - fgets(str,256,one); // gobble up one more empty line - fgets(str,256,one); + // gobble up one more empty line + utils::sfgets(FLERR,str,256,one,file,error); + utils::sfgets(FLERR,str,256,one,file,error); } // parse type number and skip over it @@ -165,7 +167,7 @@ void WriteCoeff::command(int narg, char **arg) while ((*p != '\0') && isdigit(*p)) ++p; fprintf(two,"%s %d %s %s",coeff,type,section,p); - fgets(str,256,one); + utils::sfgets(FLERR,str,256,one,file,error); } } fputc('\n',two); diff --git a/src/write_data.cpp b/src/write_data.cpp index 7047aacfd4..decc92ea8c 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -177,6 +177,17 @@ void WriteData::write(char *file) MPI_Allreduce(&nimpropers_local,&nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world); } + // check for bonus data. + if (me == 0) { + if ((atom->nellipsoids > 0) + || (atom->nlines > 0) + || (atom->ntris > 0) + || (atom->nbodies > 0)) + error->warning(FLERR,"System has ellipsoids, lines, triangles, or bodies. " + "Those are not yet supported by write_data. The data file " + "will thus be incomplete."); + } + // open data file if (me == 0) { diff --git a/tools/README b/tools/README index e766e935b3..6bf7d6b878 100644 --- a/tools/README +++ b/tools/README @@ -31,7 +31,7 @@ lmp2arc convert LAMMPS output to Accelrys Insight format lmp2cfg convert LAMMPS output to CFG files for AtomEye viz matlab MatLab scripts for post-processing LAMMPS output micelle2d create a data file of small lipid chains in solvent -moltemplate Moltemplate builder program +moltemplate Instructions for installing the Moltemplate builder program msi2lmp use Accelrys Insight code to setup LAMMPS input phonon post-process output of the fix phonon command polybond Python tool for programmable polymer bonding diff --git a/tools/moltemplate/.gitignore b/tools/moltemplate/.gitignore deleted file mode 100644 index d2053ce4dc..0000000000 --- a/tools/moltemplate/.gitignore +++ /dev/null @@ -1,180 +0,0 @@ -# from https://github.com/github/gitignore/blob/master/Python.gitignore - -# Byte-compiled / optimized / DLL files -__pycache__/ -*.py[cod] -*$py.class - -# C extensions -*.so - -# Distribution / packaging -.Python -env/ -build/ -develop-eggs/ -dist/ -downloads/ -eggs/ -.eggs/ -lib/ -lib64/ -parts/ -sdist/ -var/ -wheels/ -*.egg-info/ -.installed.cfg -*.egg - -# PyInstaller -# Usually these files are written by a python script from a template -# before PyInstaller builds the exe, so as to inject date/other infos into it. -*.manifest -*.spec - -# Installer logs -pip-log.txt -pip-delete-this-directory.txt - -# Unit test / coverage reports -htmlcov/ -.tox/ -.coverage -.coverage.* -.cache -nosetests.xml -coverage.xml -*,cover -.hypothesis/ - -# Translations -*.mo -*.pot - -# Django stuff: -*.log -local_settings.py - -# Flask stuff: -instance/ -.webassets-cache - -# Scrapy stuff: -.scrapy - -# Sphinx documentation -docs/_build/ - -# PyBuilder -target/ - -# Jupyter Notebook -.ipynb_checkpoints - -# pyenv -.python-version - -# celery beat schedule file -celerybeat-schedule - -# dotenv -.env - -# virtualenv -.venv/ -venv/ -ENV/ - -# Spyder project settings -.spyderproject - -# Rope project settings -.ropeproject - -# text-editor temporary files: -*~ - -# misc rubbish -deleteme* -DELETEME* - -######## files specific to moltemplate and lammps ######## - -# latex/bibtex temporary files for the moltemplate manual: -moltemplate_manual*.aux -moltemplate_manual*.bbl -moltemplate_manual*.blg -moltemplate_manual*.log -moltemplate_manual*.out -moltemplate_manual*.toc - -######## files created by running LAMMPS: ######## - -log.lammps -log.cite -traj*.lammpstrj - -######## files generated by running moltemplate: ######## - -system.data -system.in -system.in.init -system.in.settings -system.in.charges -system.psf -ttree_assignments.txt -output_ttree/ - -# Sections from the LAMMPS data file generated by moltemplate.sh -"Data Header"* -"Data Atoms"* -"Data Masses"* -"Data Velocities"* -"Data Bonds"* -"Data Bond List"* -"Data Bonds AtomId AtomId"* -"Data Angles"* -"Data Dihedrals"* -"Data Impropers"* -"Data Bond Coeffs"* -"Data Angle Coeffs"* -"Data Dihedral Coeffs"* -"Data Improper Coeffs"* -"Data Pair Coeffs"* -"Data PairIJ Coeffs"* - -# interactions-by-type (not id. This is not part of the LAMMPS standard.) -"Data Charge By Bond"* -"Data Bonds By Type"* -"Data Angles By Type"* -"Data Dihedrals By Type"* -"Data Impropers By Type"* - -# class2 data sections -"Data BondBond Coeffs"* -"Data BondAngle Coeffs"* -"Data MiddleBondTorsion Coeffs"* -"Data EndBondTorsion Coeffs"* -"Data AngleTorsion Coeffs"* -"Data AngleAngleTorsion Coeffs"* -"Data BondBond13 Coeffs"* -"Data AngleAngle Coeffs"* - -# sections for non-point-like particles: -"Data Ellipsoids"* -"Data Lines"* -"Data Triangles"* - -# periodic boundary conditions -"Data Boundary"* - -# Sections from the LAMMPS input script(s) generated by moltemplate.sh - -"In Init"* -"In Settings"* -"In Coords"* -"In Charges"* -#temporary file created by moltemplate.sh for storing coordinates -tmp_atom_coords.dat - diff --git a/tools/moltemplate/LICENSE.md b/tools/moltemplate/LICENSE.md deleted file mode 100644 index d04220dc5f..0000000000 --- a/tools/moltemplate/LICENSE.md +++ /dev/null @@ -1,29 +0,0 @@ -Modified BSD License (BSD-3-Clause) -==================== - -_Copyright © `2012`, `University of California, Santa Barbara`_ -_All rights reserved._ - -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: - -1. Redistributions of source code must retain the above copyright - notice, this list of conditions and the following disclaimer. -2. Redistributions in binary form must reproduce the above copyright - notice, this list of conditions and the following disclaimer in the - documentation and/or other materials provided with the distribution. -3. Neither the name of the copyright holders nor the names of its - contributors may be used to endorse or promote products derived from - this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS†-AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE -ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE -LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR -CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF -SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS -INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN -CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) -ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF -THE POSSIBILITY OF SUCH DAMAGE. diff --git a/tools/moltemplate/README.md b/tools/moltemplate/README.md deleted file mode 100644 index c0bcb28296..0000000000 --- a/tools/moltemplate/README.md +++ /dev/null @@ -1,104 +0,0 @@ -[![Build Status](https://travis-ci.org/jewettaij/moltemplate.svg?branch=master)](https://travis-ci.org/jewettaij/moltemplate.svg?branch=master) - -Moltemplate -=========== - -## Description - -Moltemplate is a *general* cross-platform text-based molecule builder for **LAMMPS** and **ESPResSo**. Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well. It currently supports the **OPLS**, **COMPASS**, **AMBER**(GAFF,GAFF2), **MARTINI**, **SDK**, **LOPLS**(2015), and **TraPPE**(1998) force fields, and includes approximately 40 examples. (New force fields and examples are added continually by users.) - -## Typical usage - - moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd] system.lt - -## Web page - -Documentation, examples, and supporting code can be downloaded at: - -http://www.moltemplate.org - -## Requirements - -Moltemplate requires the Bourne-shell, and a recent version of python -(2.7, 3.0 or higher), and can run on OS X, linux, or windows. (...if a -suitable shell environment has been installed. See below.) - - -## INSTALLATION INSTRUCTIONS - -This directory should contain 3 folders: - - moltemplate/ <-- source code and force fields - doc/ <-- the moltemplate reference manual - examples/ <-- examples built with moltemplate - -There are two ways to install moltemplate: - -## Installation using pip -If you are familiar with pip, then run the following command from within the directory where this README file is located: - - pip install . - -If you receive an error regarding permissions, then run pip with the "--user" argument: - - pip install . --user - -Make sure that your default pip install bin directory is in your PATH. (This is usually something like ~/.local/bin/ or ~/anaconda3/bin/. If you have installed anaconda, this will be done for you automatically.) Later, you can uninstall moltemplate using: - - pip uninstall moltemplate - -If you continue to run into difficulty, try installing moltemplate into a temporary virtual environment by installing "*virtualenv*", downloading moltemplate (to "~/moltemplate" in the example below), and running these commands: - - cd ~/moltemplate - virtualenv venv - source venv/bin/activate - pip install . - #(now do something useful with moltemplate...) - -(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand every time you want to run moltemplate. -The *virtualenv* tool is -[explained in detail here](http://docs.python-guide.org/en/latest/dev/virtualenvs/)) If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below. - -## Manual installation: - -Alternatively, you can edit your $PATH environment variable manually to -include the subdirectory where the "moltemplate.sh" script is located, -as well as the subdirectory where most of the python scripts are located. -Suppose the directory with this README file is named "moltemplate" -and is located in your home directory: - -If you use the bash shell, typically you would edit your -`~/.profile`, `~/.bash_profile` or `~/.bashrc` files -to contain the following lines: - - export PATH="$PATH:$HOME/moltemplate/moltemplate" - export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts" - -If you use the tcsh shell, typically you would edit your -`~/.login`, `~/.cshrc`, or `~/.tcshrc` files to contain the following lines: - - setenv PATH "$PATH:$HOME/moltemplate/moltemplate" - setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts" - -After making these changes, you may need to start a new terminal (shell) for the changes to take effect. If you do not know what a `PATH` environment variable is and are curious, read: - http://www.linfo.org/path_env_var.html -(I receive this question often.) - - -### WINDOWS installation suggestions - -You can install both moltemplate and LAMMPS in windows, but you will first need to install the BASH shell environment on your computer. If you are using Windows 10 or later, try installing the "Windows Subsystem for Linux (WSL)" - -https://solarianprogrammer.com/2017/04/15/install-wsl-windows-subsystem-for-linux/ -https://msdn.microsoft.com/en-us/commandline/wsl/faq - -If you are using an older version of windows, try following the tutorial written by Yanqing Fu instead: - -https://sourceforge.net/p/lammps/mailman/message/32599824/ - -To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor. (Word, Wordpad, and Notepad will not work.) Popular free text editors which you can safely install and run from within the WSL terminal include: **nano**, **ne**, **emacs**, **vim**, and **jove**. (Unfortunately, as of 2017-5-17, [graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption. Avoid these editors for now.](https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/)) - -## License - -Moltemplate is available under the terms of the open-source 3-clause BSD -license. (See `LICENSE.md`.) diff --git a/tools/moltemplate/README.txt b/tools/moltemplate/README.txt new file mode 100644 index 0000000000..ca6a013244 --- /dev/null +++ b/tools/moltemplate/README.txt @@ -0,0 +1,142 @@ + +Moltemplate +=========== + +## Description + +This folder used to contain a distribution of Moltemplate, a general purpose, +cross-platform, text-based molecule and topology builder for LAMMPS. +Moltemplate was originally conceived for building custom coarse-grained +molecular models, but it has since been generalized for all-atom simulations +as well. It currently supports the OPLS, COMPASS, AMBER(GAFF,GAFF2), +MARTINI, SDK, LOPLS(2015), and TraPPE(1998) force fields, and includes +(New force fields and examples are added continually through user +contributions). + +Moltemplate is now distributed via the pip python package manager, +or can be downloaded from http://www.moltemplate.org/download.html +or https://github.com/jewettaij/moltemplate/releases +The most up-to-date version is usually available through GitHub + +## Typical usage + + moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd] system.lt + +## Web page + +Documentation, examples, and supporting code can be downloaded at: + +http://www.moltemplate.org + +## Requirements + +Moltemplate requires the Bourne-shell, and a recent version of python +(2.7, 3.0 or higher), and can run on OS X, linux, or windows. (...if a +suitable shell environment has been installed. See below.) + + +## INSTALLATION INSTRUCTIONS + +## Download / install via pip +If you have a working installation of "pip" and access to the internet, +you can download and install it into your home directory ($HOME/.local/bin +and the corresponding python package folders) simply by: + + pip install moltemplate --user + +If instead, you want a system-wide installation, you need superuser access, +e.g. via: + + sudo pip install moltemplate + +Updates to this distribution method are less frequent, than others, so if +you need a more recent version, you can download it as a .tar.gz or .zip +archive from the moltemplate home page or GitHub (see linke above). After +downloading an archive and unpacking it, you should have 3 folders. + + moltemplate/ <-- source code and force fields + doc/ <-- the moltemplate reference manual + examples/ <-- examples built with moltemplate + +From here on, you can use pip to install this downloaded version as well +by issuing the following command from within the top-level directory of +the unpacked source archive: + + pip install . --user + +If you want to install into a system folder, then you need to run pip with +superuser priviledges. e.g. with: + + sudo pip install . + +Make sure that your default pip install bin directory is in your PATH. +This is usually something like ~/.local/bin/ or ~/anaconda3/bin/. +If you have installed anaconda, this will be done for you automatically. +As you can see, this is mostly identical to the direct install with pip. + +Later, you can uninstall moltemplate using: + + pip uninstall moltemplate + +If you continue to run into difficulty, try installing moltemplate into +a temporary virtual environment by installing virtualenv, downloading +moltemplate (to "~/moltemplate" in the example below), and running +these commands: + + cd ~/moltemplate + virtualenv venv + source venv/bin/activate + pip install . + #(now do something useful with moltemplate...) + +(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand +every time you want to run moltemplate. +The *virtualenv* tool is explained in detail here: + +http://docs.python-guide.org/en/latest/dev/virtualenvs/ + +If all this fails, then try installing moltemplate by manually updating +your \$PATH environment variable. Instructions for doing that are included below. + +## Manual installation: + +Alternatively, after downloading and unpacking the moltemplate source archive, +you can edit your $PATH environment variable manually to include the subdirectory +where the "moltemplate.sh" script is located, as well as the subdirectory where +most of the python scripts are located. +Suppose the top-level directory of the unpacked archive "moltemplate" +and is located in your home directory: + +If you use the bash shell, typically you would edit your +`~/.profile`, `~/.bash_profile` or `~/.bashrc` files +to contain the following lines: + + export PATH="$PATH:$HOME/moltemplate/moltemplate" + export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts" + +If you use the tcsh shell, typically you would edit your +`~/.login`, `~/.cshrc`, or `~/.tcshrc` files to contain the following lines: + + setenv PATH "$PATH:$HOME/moltemplate/moltemplate" + setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts" + +After making these changes, you may need to start a new terminal (shell) for the changes to take effect. If you do not know what a `PATH` environment variable is and are curious, read: + http://www.linfo.org/path_env_var.html +(I receive this question often.) + + +### WINDOWS installation suggestions + +You can install both moltemplate and LAMMPS in windows, but you will +first need to install the BASH shell environment on your computer. +If you are using Windows 10 or later, try installing the "Windows Subsystem for Linux (WSL)" + +https://solarianprogrammer.com/2017/04/15/install-wsl-windows-subsystem-for-linux/ +https://msdn.microsoft.com/en-us/commandline/wsl/faq + +If you are using an older version of windows, try following the tutorial written by Yanqing Fu instead: + +https://sourceforge.net/p/lammps/mailman/message/32599824/ + +To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor. (Word, Wordpad, and Notepad will not work.) Popular free text editors which you can safely install and run from within the WSL terminal include: **nano**, **ne**, **emacs**, **vim**, and **jove**. (Unfortunately, as of 2017-5-17, [graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption. Avoid these editors for now.](https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/)) + diff --git a/tools/moltemplate/doc/moltemplate_manual.pdf b/tools/moltemplate/doc/moltemplate_manual.pdf deleted file mode 100644 index 54d8b132bf..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual.pdf and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/2bead_monomer.jpg b/tools/moltemplate/doc/moltemplate_manual_src/2bead_monomer.jpg deleted file mode 100644 index 7666e22bf7..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/2bead_monomer.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymer.jpg b/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymer.jpg deleted file mode 100644 index e73c51d0ae..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymer.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymers_nopbc_t=0_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymers_nopbc_t=0_LR.jpg deleted file mode 100644 index a5fb40ae7c..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymers_nopbc_t=0_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymers_t=100ps_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymers_t=100ps_LR.jpg deleted file mode 100644 index b978b76d40..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/2bead_polymers_t=100ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/README.txt b/tools/moltemplate/doc/moltemplate_manual_src/README.txt deleted file mode 100644 index a54c345630..0000000000 --- a/tools/moltemplate/doc/moltemplate_manual_src/README.txt +++ /dev/null @@ -1,10 +0,0 @@ -To create the file "moltemplate_manual.pdf", install pdflatex and run -these commands: - -pdflatex moltemplate_manual -pdflatex moltemplate_manual -bibtex moltemplate_manual -bibtex moltemplate_manual -pdflatex moltemplate_manual -pdflatex moltemplate_manual - diff --git a/tools/moltemplate/doc/moltemplate_manual_src/author_email.png b/tools/moltemplate/doc/moltemplate_manual_src/author_email.png deleted file mode 100644 index a09b3df6dc..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/author_email.png and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/delete_holes1.jpg b/tools/moltemplate/doc/moltemplate_manual_src/delete_holes1.jpg deleted file mode 100644 index 304693e2ac..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/delete_holes1.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/lipid_bilayer_mixture.jpg b/tools/moltemplate/doc/moltemplate_manual_src/lipid_bilayer_mixture.jpg deleted file mode 100644 index e6f7e96e9a..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/lipid_bilayer_mixture.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/lipid_bilayer_vacancies.jpg b/tools/moltemplate/doc/moltemplate_manual_src/lipid_bilayer_vacancies.jpg deleted file mode 100644 index f7bfbebe9e..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/lipid_bilayer_vacancies.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/mol_complex+mol_complex0_transparent_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/mol_complex+mol_complex0_transparent_LR.jpg deleted file mode 100644 index 2369e2de13..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/mol_complex+mol_complex0_transparent_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/mol_complex_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/mol_complex_LR.jpg deleted file mode 100644 index c4aa70ce16..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/mol_complex_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex b/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex deleted file mode 100644 index f8ce810fd5..0000000000 --- a/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex +++ /dev/null @@ -1,5605 +0,0 @@ -\documentclass[11pt]{article} -%\documentclass[11pt,twocolumn,letterpaper]{article} -\setlength{\columnwidth}{8.6cm} -\setlength{\textheight}{23cm} -\setlength{\topmargin}{-0.8cm} -%\documentclass[11pt]{article} -\usepackage{textcomp} -\newcommand{\textapprox}{\raisebox{0.5ex}{\texttildelow}} -\usepackage{graphicx} -\usepackage{verbatim} -\usepackage{color} -\usepackage{url} -\usepackage{longtable} -\usepackage{hyperref} -%\usepackage{booktabs} -%\usepackage{amssymb,amsmath} -%\usepackage[dvips]{color, graphics, epsfig, graphicx} -\bibliographystyle{unsrt} -%\bibliographystyle{apsrev.bst} -%\topmargin 0mm -%\textheight 220mm -%\textwidth 160mm -%\oddsidemargin 5mm -%\mathsurround 2pt - -%\renewcommand{\textfraction}{0.10} -%\renewcommand{\topfraction}{0.85} -%\renewcommand{\bottomfraction}{0.65} -%\renewcommand{\floatpagefraction}{0.60} -%\renewcommand{\thetable}{\Roman{table}} - -%\setcounter{figure}{7} -%\setcounter{table}{8} - -\begin{document} - -\author{ - Andrew Jewett, \\ - MGL Lab (Scripps), Jensen Lab (Caltech), Shea Lab (UCSB) \\ -\includegraphics[height=0.3cm]{author_email.png} -} -\date \today - - -\title{Moltemplate Manual} - - - -\maketitle - - %This manual (like moltemplate) is under development. - -\tableofcontents - - %Additionally, several working examples of molecules created - %with moltemplate can be found in the ``examples/'' subdirectory - %(which is distributed with moltemplate). - %These were created to supplement the moltemplate documentation. - -\subsubsection*{Warning: This manual does not explain how to run ``active-matter'' simulations or use all-atom force fields.} -However numerous examples and README files are available to -demonstrate how to run these kinds of simulations. -Downloading these examples is \textit{highly recommended}. -(See section \ref{sec:installation}.) - -\section{Introduction} - - - -Moltemplate is a general molecule builder and force-field database system for LAMMPS. A simple file format has been created to store molecule definitions and force-fields (the LAMMPS-template format, “LTâ€). -LT files are templates containing \textit{all} of the text relevant to a particular molecule (including coordinates, bond-topology, angles, force-field parameters, constraints, groups and fixes). Moltemplate can then duplicate the molecule, customize it, and use it as a building-block for constructing larger, more complex molecules. (These molecules can be used to build even larger molecules.) Once built, individual molecules and subunits can be customized (atoms and bonds, and subunits can be inserted, moved, deleted and/or replaced). - -Popular force-fields such as AMBER GAFF and OPLS-AA have been converted into LT format, allowing users to quickly create molecules using moltemplate. (With help, more popular force-fields can be converted.) This way moltemplate users can build a molecule by specifying only a list of atoms in the molecule and the bonds connecting them. End-users are not required to manually specify all of the force-field parameters. However they still have the freedom to easily customize individual interactions when needed. - %or generate all of its angle, dihedral, improper interactions manually. - -Moltemplate is extremely flexible. It supports all LAMMPS force-field styles and nearly all atom-styles (now and in the future). - - % OLD VERSION - %Moltemplate is a cross-platform text-based molecule builder for LAMMPS. It is typically used for building coarse-grained toy molecular models. Moltemplate users have access to (nearly) all of the standard and non-standard (custom, user-created) force-field and features available in LAMMPS. - % - %\textit{(Although optimized for LAMMPS, moltemplate is a general text manipulation tool which, in principle, could be used to generate topology and force-field files for other simulation programs. Please email \includegraphics[height=0.3cm]{author_email.png} if you want to attempt this.)} - % - %A file format has been created to store molecule definitions (the LAMMPS-template format, ``LT''). Typical ``.LT'' files contain atom coordinates, topology data (bonds), LAMMPS force-field data, and other LAMMPS settings (such as group definitions, fixes, and user-defined input files) for a type of molecule (or a molecular subunit). Molecules can be copied, combined, and linked together to define new molecules. (These can be used to define larger molecules.) - %%Unlimited levels of object composition, nesting, and inheritance are supported.) - %Once built, individual molecules and subunits can be customized (atoms and bonds, and subunits can be moved, deleted and replaced). - - -Moltemplate requires the Bourne-shell, and a recent version of python (2.7 or 3.0 or higher), and can run on OS X, linux, or windows (if a suitable shell environment has been installed). -\textbf{A substantial amount of memory is needed} to run moltemplate. -For example, building a system of 1000000 atoms typically requires -between 3 and 12 GB of \textit{available} memory. -(This depends on the number of bonds, molecules, and angular interactions. - See section \ref{sec:limitations} for details.) -%Memory requirements are discussed in section \ref{sec:limitations}. - - %Moltemplate is a text-manipulation tool for generating - %input files for molecular dynamics simulation programs. - %Moltemplate has been optimized for constructing input files for LAMMPS. - %from constituent parts. - %Molecules are stored in a hierarchical, - %object-oriented, - %template-based file format (``.LT''). - % %using an object-oriented style - % %which can mimic many popular molecular file formats. - % %such as PDB, amber TOP, Gromacs TOP, - % %PSF files, and some limited xplor parameter files. - % %existing LAMMPS file formats. - %Typical ``.LT'' files contains LAMMPS force-field data, - %topology data, and other settings (such as fixes and groups) - %for any molecule or repeating subunit. - %These subunits can be combined together - %to build larger, more complicated systems. - %With unlimited levels of nesting, object composition, and inheritance, - %these objects can be combined to build - %elaborate heterogeneous molecular assemblies. - - -% %%Moltemplate can also be used to automatically detect -% %%topological relationships between bonded atoms and determine -% %%(the parameters of) the forces between them accordingly. -% %Moltemplate also extends basic LAMMPS functionality. -% %It can also be used to automatically detect -% %bonded many-body interactions (such as dihedrals), -% %and programmed to determine (the parameters of) -% %the forces between them according to atom and bond type. -% %This makes the LT-file format useful in general -% %for storing force-field parameters. -% -%LT files can also be used for storing force-fields -%for molecules whose topology has not yet been determined. -%Moltemplate automatically detects -% % topological relationships between bonded atoms and -%bonded many-body interactions (such as dihedrals), -%and can determine (the parameters of) -%the forces between them according to atom and bond type. -%Once a system's geometry and bonds have been specified, -%a user can apply completely different force fields to the existing system -%by loading a different LT file containing force-field parameters. -% - -\subsection{Converting \textit{LT files} to LAMMPS input/data files} -The moltemplate.sh program converts LT-files (which contain -molecule definitions) into complete LAMMPS input-scripts and data-files: -\begin{verbatim} -moltemplate.sh -atomstyle "full" system.lt -\end{verbatim} - or -\begin{verbatim} -moltemplate.sh -xyz coords.xyz -atomstyle "full" -vmd system.lt -\end{verbatim} -In the first example, the coordinates of the atoms in the -system are built from commands inside the "system.lt" file. -In the second example coordinates for the atoms are read from an XYZ-file, -and then invokes VMD to visualize the system just created. -(PDB-files and other coordinate formats are also supported. -Note: The "full" atom style was used in this example, but other -LAMMPS atom styles are supported, including hybrid styles.) - -Either of these commands will construct a LAMMPS data file and a -LAMMPS input script (and possibly one or more auxiliary input files), -which can be directly run in LAMMPS with minimal editing. - - -\subsection{Converting LAMMPS input/data files to \textit{LT files}} -Existing LAMMPS input/data files can be converted into - %lammps-template -``.LT'' files using the ``ltemplify.py'' utility. -(\textit{Some additional manual editing may be required. - See appendix \ref{sec:ltemplify}.}) - % Some manual editing of the resulting LT files may be required, - % especially when exotic or many-body pair\_styles are used.) - - -%\subsection*{Strengths} -%Moltemplate is especially useful for defining new, exotic -%coarse-grained molecular models natively from scratch. -%Molecules defined this way have access to (nearly) -%\textit{all} of the -% %extraordinary -% bewildering -%menu of features and force-fields -%available in LAMMPS. This includes custom LAMMPS features -%created by end-users (now and probably in the future). -% -% %The ``.LT'' file format is \textit{not} specific to LAMMPS and -% %can also be useful for generating other files which store molecular data. -% %LT files are text templates. -%LT files are very flexible and can mimic almost any text file format -%which uses simple numerical counters. -%End users can accommodate gradual changes in the LAMMPS input and data file -%formats by altering their own molecule templates -%as LAMMPS independently grows and evolves. - -%\subsection*{Limitations} -% %Little effort has yet been made to allow moltemplate.sh to read and write -% %simulation files from other programs. -%Moltemplate.sh was \textit{not} designed to work seamlessly with -%files from other simulation or visualization programs -%(although such functionality could be added). -%Moltemplate.sh does not provide a quick or convenient way to perform an -%all-atom simulation of proteins or nucleic-acids in an box of water -%(for example). -%Moltemplate has only limited support for generating molecular geometry -%and it does not have a graphical interface. -%For these tasks, external utilities are very helpful. - -\subsection*{Additional tools} -The VMD topotools plugin \cite{topotools} is useful for -converting PDB files into LAMMPS format. These files can then -be converted to ``LT'' format using the ``ltemplify.py'' utility. -VMD \cite{VMD} and topotools are also useful for visualizing -the data files created by moltemplate.sh -(See section \ref{sec:vmd_topotools}.) - %Documentation for doing this is included - %in the \textit{online examples} discussed below. - - %Pizza.py \cite{pizzapy}, has a utility for building 1-bead polymer melts. - -The PACKMOL \cite{packmol} program is useful for generating -coordinates of dense heterogeneous mixtures of molecules, -which can be read by moltemplate. -(The VMD ``solvate'' plugin may also be helpful.) - %There are many other utilities, - %graphical modeling programs, - %and numerous scripts (which are in various stages of maintenance) - %which may be useful for file format conversion, and - %pre-and-post processing and analysis. - %Many other tools exist (not covered here) which can convert file formats - %used by other molecular dynamics software programs into LAMMPS format. - -\subsection*{Examples} - - %When using ``moltemplate.sh'' it does not hurt to have - %a modest familiarity LAMMPS and it's file formats, - %because this mirrors the ``.LT'' file format described here. - -%This manual assumes users have some basic familiarity with LAMMPS. -%This manual explains in detail how to use moltemplate.sh to build LAMMPS -%files from scratch, -%but it does not discuss how to run LAMMPS -%or how to visualize the results. -%provides only a very brief overview -%of how to run simple simulations in LAMMPS -%(see sections \ref{sec:spce_example} and \ref{sec:run}), -%and it does not discuss how to visualize or analyze LAMMPS -%simulation trajectories. - - -This manual explains in detail how to use moltemplate.sh to build LAMMPS -files from scratch. -You will also need to learn how to \textit{run} -LAMMPS and visualize your results. -%(see sections \ref{sec:spce_example} and \ref{sec:run}), -%It is not a comprehensive reference for using LAMMPS. -%For users who are not familiar with LAMMPS, -Section \ref{sec:tutorial} contains a brief tutorial -which explains how to build a box of water using moltemplate and -visualize initial conformation, run LAMMPS, and then visualize the trajectory. -Several complete working examples (with images and readme files) -which can be downloaded and modified are available online at: -\url{http://moltemplate.org/visual_examples.html} -A more comprehensive list of examples is included in -the ``examples/'' subdirectory distributed with moltemplate. -%The official LAMMPS examples and user manual -%are also a valuable reference. -These examples are a good starting point for learning LAMMPS and moltemplate. - - -\subsection*{License} -Moltemplate.sh is publicly available at \url{http://moltemplate.org} -under the terms of the open-source 3-clause BSD license. -\url{http://www.opensource.org/licenses/BSD-3-Clause} - - - - - - - -% \subsubsection*{Using ``lttree.py'' instead of ``moltemplate.sh''} -% The format of an ``.LT'' file closely mimics the syntax in -% current LAMMPS data and input script files (as of early 2013). -% However LAMMPS file formats are constantly changing -% as users add their own custom features to LAMMPS. -% (In addition, there are some currently known limitations of -% moltemplate.sh, which are discussed in section \ref{sec:limitations}.) -% %However this file format must be flexible enough -% %to handle potentially radical syntax changes in the future. -% %End users who add new features to LAMMPS may also modify the syntax -% %of these input files, and will likely introduce new file formats. -% Consequently, we also provide several simple python scripts: -% %(which should remain useful when/if moltemplate.sh breaks) -% ``ttree.py'', ``lttree.py'', and ``nbody\_by\_type.py''. -% %\begin{list} -% %\item -% %``ttree.py'', is a general text manipulation -% %tool which prints out the text contained in the -% %``write()'' and ``write\_once()'', commands in an LT file, -% %and substitutes numerical values into the \$ and \@ variables -% %contained inside. -% %\item -% %``lttree.py'' is a variant of ``ttree.py'' -% % %understand LAMMPS atom\_style syntax and -% %which also generates atomic coordinates. -% %(It process the ``.move()'' and ``.rot()'' commands.) -% %\item -% %``nbody\_by\_type.py'' is a utility which generates -% %many-body bonded interactions between atoms automatically, -% %according to the atom and bond type. -% %(It processes the ``Data Angles By Type'', -% %``Data Dihedrals By Type'', and ``Data Impropers By Type'' sections.) -% %\end{list} -% The ``ttree.py'' program is a general text manipulation tool which -% should continue to work in the distant future, -% even if the LAMMPS syntax changes radically, and ``moltemplate.sh'' breaks. -% (``ttree.py'' is nearly identical to and supports all the -% command line options used by ``moltemplate.sh'', -% with the exception of ``-pdb'', ``-xyz'', and ``-raw''.) -% %However this tool is intentionally simple and ignorant about LAMMPS. -% %This allows programmers to add features to LAMMPS without ever -% %breaking the ``.LT'' file format. -% %(although you may have to sacrifice some convenience -% %that using moltemplate.sh provides). -% A tutorial for using these programs -% is provided in appendix \ref{sec:ttree}. - - - - -\section{Installation} -\label{sec:installation} - -There are two ways to install moltemplate: - -\subsubsection*{Installation Method 1 (pip)} - -\textit{If you are familiar with pip}, you can install -moltemplate by typing following command in the terminal/shell: - %from within outermost directory: -\begin{verbatim} -pip install moltemplate -\end{verbatim} -%\textit{In order for this to work, this directory should contain a file named ``\textbf{setup.py}''.} (If no such file exists, then either proceed to ``Installation Method 2'' below, or download a newer version of moltemplate.) -If you receive an error regarding permissions, then run pip this way instead: -\begin{verbatim} -pip install moltemplate --user -\end{verbatim} -Make sure that your default pip install bin directory is in your PATH. (This is usually something like \textapprox/.local/bin/ or \textapprox/anaconda3/bin/. If you have installed anaconda, your PATH should have been updated for you automatically.) Later, you can uninstall moltemplate using: -\begin{verbatim} -pip uninstall moltemplate -\end{verbatim} - -\textit{Note: There are is a large variety of detailed moltemplate examples -which will be omitted if you install moltemplate this way. -\textbf{Downloading the examples is strongly recommended.}} -You can do this either by using git: -\begin{verbatim} -git clone https://github.com/jewettaij/moltemplate ~/moltemplate -\end{verbatim} -or by visiting the \url{http://www.moltemplate.org} web site. -They will be in the ``examples'' subdirectory.) - -\textit{If you run into difficulty with pip}, then try installing -moltemplate into a temporary virtual environment -by installing ``virtualenv'', -%downloading moltemplate (to ``\textapprox/moltemplate'' in the example below), -and running these commands: -\begin{verbatim} -mkdir ~/moltemplate_v -cd ~/moltemplate_v -virtualenv venv -source venv/bin/activate -pip install moltemplate - #(now do something useful with moltemplate...) -\end{verbatim} -You will have to ``run source \textapprox/moltemplate\_v/venv/bin/activate'' beforehand whenver you want to run moltemplate again. If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below. - - -\subsubsection*{Installation Method 2} - -Alternatively, you can download the moltemplate files and edit your -PATH variable manually to include -the subdirectory where the moltemplate.sh script is located -(typically ``\textapprox/moltemplate/moltemplate/scripts/''), as well as -the directory containing the most of the python scripts -(``\textapprox/moltemplate/moltemplate/''). - -\subsection*{Obtaining Moltemplate} -The most up-to-date version of moltemplate can be downloaded using git. -\begin{verbatim} -git clone https://github.com/jewettaij/moltemplate ~/moltemplate -\end{verbatim} -Later, you can update to the latest version of moltemplate using: -\begin{verbatim} -git pull -\end{verbatim} -Alternatively, you can also download moltemplate as a .tar.gz archive from -\url{http://www.moltemplate.org} -and can unpack it using: -\begin{verbatim} -tar -xzvf moltemplate_2017-8-22.tar.gz -\end{verbatim} -(The date will vary from version to version.) -Somewhat older versions of moltemplate are also bundled with the LAMMPS -source code and are located in the \textit{``tools''} subdirectory. - - -If you use the \textbf{bash} shell, typically you would edit your -\mbox{$\sim$/.bash\_profile}, -\mbox{$\sim$/.bashrc}, or -\mbox{$\sim$/.profile} files -and append the following lines: -\begin{verbatim} -export PATH="$PATH:$HOME/moltemplate/moltemplate" -export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts" -\end{verbatim} -If instead you use the \textbf{tcsh} shell, typically you would edit your -\mbox{$\sim$/.login}, -\mbox{$\sim$/.cshrc}, or -\mbox{$\sim$/.tcshrc} files -and append the following lines: -\begin{verbatim} -setenv PATH "$PATH:$HOME/moltemplate/moltemplate" -setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts" -\end{verbatim} - - - -\textit{Note: You may need to log out and then -log back in again for the changes to take effect.} - - -\subsubsection*{WINDOWS installation suggestions} - -You can install both moltemplate and LAMMPS in windows, but you will first need to install the BASH shell environment on your computer. If you are using Windows 10 or later, try installing the "Windows Subsystem for Linux (WSL)" -\url{https://solarianprogrammer.com/2017/04/15/install-wsl-windows-subsystem-for-linux/} -For more details, see the WSL FAQ: -\url{https://msdn.microsoft.com/en-us/commandline/wsl/faq} -If you are using an older version of windows, try following the tutorial written by Yanqing Fu instead: -\url{https://sourceforge.net/p/lammps/mailman/message/32599824/} - -To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor. (Word, Wordpad, and Notepad will not work.) Popular free text editors which you can safely install and run from within the WSL terminal include: nano, ne, emacs, vim, and jove. (Unfortunately, as of 2017-5-17, graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption. Avoid these editors for now. (\url{https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/}) - - -\pagebreak -\section{Quick reference \textit{(skip on first reading)}} - -\section*{ -\textit{Note: New users should skip to section \ref{sec:tutorial}} -} - - -\subsection{Moltemplate commands} - -%\begin{table} -\begin{longtable}[h]{l|p{9cm}} -\textbf{command} & \textbf{meaning} -\\ -\hline -\hline -\begin{tabular}[t]{l} -\\ -\textit{MolType} \textbf{\{} \\ -\\ -\hspace{0.35cm} \textit{content} ... \\ -\\ -\textbf{\}} \\ -\end{tabular} -& -Define a new type of molecule (or namespace) named \textit{MolType}. -The text enclosed in curly brackets (\textit{content}) -typically contains multiple write(), write\_once() -commands to define Atoms, Bonds, Angles, Coeffs, etc... -\textit{(If that molecule type exists already, -then this will append additional \textbf{content} to its definition.)} -\textbf{new} and \textbf{delete} commands can be used -to create or delete molecular subunits \textit{within} this molecule. -(See the \textit{SPCE}, \textit{Monomer}, and \textit{Butane} - molecules, and the \textit{TraPPE} namespace - defined in sections \ref{sec:spce_example}, \ref{sec:2bead}, - \ref{sec:inheritance}, \& \ref{sec:trappe}. -\\ -\hline -\textit{mol\_name} = \textbf{new} \textit{MolType} & -Create (instantiate) a copy of a molecule of type \textit{MolType} -and name it \textit{mol\_name}. -(See section \ref{sec:spce_example}.) -\\ -\hline -\textit{mol\_name} = \textbf{new} \textit{MolType}.\textit{xform()} & -Create a copy of a molecule and -apply coordinate transformation \textit{xform()} to its coordinates. -(See sections \ref{sec:coords_intro} and \ref{sec:xforms_table}.) -\\ -\hline -\textit{molecules} = - \textbf{new} \textit{MolType} [\textit{N}].\textit{xform()}& -Create \textit{N} copies of a molecule of type \textit{MolType} -and name them -\textit{molecules[0]}, \textit{molecules[1]}, \textit{molecules[2]}... -Coordinates in each successive copy are cumulatively transformed -according to \textit{xform()}. -(See sections \ref{sec:coords_intro}, \ref{sec:arrays+xform} -and \ref{sec:xforms_table}.) -Multidimensional arrays are also allowed. -(See section \ref{sec:multidimensional_arrays}.) -\\ -\hline -\begin{tabular}[t]{l} -\textit{molecules} = \textbf{new} \textit{MolType.xform1()} -\\ -\hspace{3.7cm} \textbf{[\textit{N}]}.\textit{xform2()} -\\ -\end{tabular} -& -Apply coordinate transformations (\mbox{\textit{xform1()}} -to \mbox{\textit{MolType}}, before making \textit{N} copies -of it while cumulatively applying \mbox{\textit{xform2()}}. -(See section \ref{sec:xform+arrays+xform} and \ref{sec:xform_order}.) -\\ -\hline -\begin{tabular}[t]{l} -\textit{molecules} = \textbf{new} -\\ - \hspace{0.6cm} \textbf{random}([\textit{M1.xf1()}, -\\ - \hspace{2.3cm} \textit{M2.xf2()}, -\\ - \hspace{2.3cm} \textit{M3.xf2()},...], -\\ - \hspace{2.25cm} [$p_1$, $p_2$, $p_3$,...], -\\ - \hspace{2.25cm} \textit{seed}) -\\ - \hspace{0.6cm} \textbf{[\textit{N}]}.\textit{xform()} -\end{tabular} -& -Generate an array of \textit{N} molecules randomly selected from -\mbox{\textit{M1,M2,M3,...}} -with probabilities \mbox{$p_1, p_2, p_3$...}, -using (optional) initial coordinate transformations -\textit{xf1(), xf2(), xf3, ...}, and applying transformation \textit{xform()} -cumulatively thereafter. -This also works with multidimensional arrays. -\textbf{You can directly specify the number of each type of molecule} -by replacing the list of probabilities \mbox{$[p_1, p_2, p_3\ldots]$}, -with a list of integers \mbox{$[n_1, n_2, n_3\ldots]$}. -(See sections \ref{sec:random_arrays} and \ref{sec:random_advanced}.) -\\ -\hline -\textit{NewMol} = \textit{OldMol} & -Create a new molecule \textbf{type} based on an existing molecule type. -Additional atoms (or bonds, etc...) can be added later to the new molecule -using \mbox{NewMol \{\textit{more\ content}...\}}. -(See section \ref{sec:molecule_customization}.) -\\ -\hline -\textit{NewMol} = \textit{OldMol}.\textit{xform()} -& -Create a new molecule \textbf{type} based on an existing molecule type, -and apply coordinate transformation \textit{xform()} to it. -(See section \ref{sec:molecule_customization}.) - % \textit{This feature is experimental as of 2012-9-28}.) -\\ -\hline - %\textit{NewMol} \textbf{inherits} \textit{Mol1} \textit{Mol2} \mbox{\{...\}} & -\begin{tabular}[t]{l} -\textit{NewMol} \textbf{inherits} \textit{Mol1} \textit{Mol2} ... \{ \\ -\\ -\hspace{0.35cm} \textit{additional content} ... \\ -\\ -\} \\ -\end{tabular} -& -Create a new molecule \textbf{type} based on multiple existing molecule types. -Atom types, bond types, angle types (etc) which are defined in -\textit{Mol1}, or \textit{Mol2}, ... are available inside the -new molecule. -\textit{Additional content} -(including more \textit{write()} or \textit{write\_once()} -or \textit{new} commands) -follows within the curly brackets. -(See sections \ref{sec:inheritance_intro}, -\ref{sec:inheritance}, and \ref{sec:multiple_inheritance}) -\\ -\hline -\textit{MolType}.\textit{xform()} -& -Apply the coordinate transform \textit{xform()} to the coordinates -of the atoms in all molecules of type \textit{MolType}. -(See section \ref{sec:molecule_customization}.) - % \textit{This feature is experimental as of 2012-9-28}.) -\\ -\hline -\textit{molecule}.\textit{xform()} -& -Apply the coordinate transform \textit{xform()} -to the coordinates in \textit{molecule}. -(Here \textit{molecule} refers to a specific instance or copy of - a particular molecule type. -See sections \ref{sec:custom_xform} and \ref{sec:coords_intro}.) -\\ -\hline -\textit{molecules}[\textit{range}].\textit{xform()} -& -Apply the coordinate transform \textit{xform()} -to the coordinates of molecules specified by -\mbox{\textit{molecule}[\textit{range}]}. -(This also works for multidimensional arrays. -See sections \ref{sec:array_wildcards_intro} and \ref{sec:custom_xform}.) -\\ -\hline -\textbf{delete} \textit{molecule} -& -Delete the \textit{molecule} instance. -(This command can appear inside a molecule's definition - to delete a specific molecular subunit within a molecule. In that case, - it will be carried out in every copy of that molecule type. - \textbf{delete} can also be used to delete specific - atoms, bonds, angles, dihedrals, and improper interactions.) -See section \ref{sec:delete}. -\\ -\hline -\textbf{delete} \textit{molecules}[\textit{range}] -& -Delete a range of molecules specified by -\mbox{\textit{molecule}[\textit{range}]}. -(This also works for multidimensional arrays. - See sections \ref{sec:delete} and \ref{sec:delete_holes}.) -\\ -\hline - %\mbox{write\_once}('\textit{file}') \mbox{$\{$\textit{text}\ldots$\}$} & -\begin{tabular}[t]{l} -\textbf{write\_once}('\textit{file}') \{ \\ -\hspace{0.35cm} \textit{text} ... \\ -\} \\ -\end{tabular} & -Write the text enclosed in curly brackets \mbox{$\{\ldots\}$} -to file \mbox{$file$}. -The \textit{text} can contain @variables which are replaced by integers. -(See sections \ref{sec:write} and \ref{sec:variables}.) -\\ -\hline - %\textit{write}('file') \mbox{$\{text\ldots{}\}$} & -\begin{tabular}[t]{l} -\textbf{write}('\textit{file}') $\{$ \\ -\hspace{0.35cm} \textit{text} ... \\ -$\}$ \\ -\end{tabular} & -Write the text enclosed in curly brackets \mbox{$\{\ldots\}$} -to file \textit{file}. -\textit{This is done every time a new copy of this molecule is -created using the ``new'' command.} -The \textit{text} can contain either @variables or \$variables -which will be replaced by integers. -(See sections \ref{sec:write} and \ref{sec:variables}.) -\\ -\hline -\multicolumn{2}{p{16.5cm}} { -Note: \textit{file} names beginning with ``Data '' or ``In '' -(such as ``Data Atoms'' or ``In Settings'') are inserted -into the relevant section of the LAMMPS data file or input script. -(See section \ref{sec:DataIn}.) -} -\\ -\hline -\textbf{include} \textit{file} -& -Insert the contents of file \textit{file} here. (Quotes optional.) -\\ -\hline -\textbf{import} \textit{file} -& -Insert the contents of file \textit{file} here, -preventing circular inclusions. -\textit{(recommended)} -\\ -\hline -\textbf{using namespace} \textit{X} -& -This enables you to refer to any of the molecule types, -defined within a \textbf{namespace} object (\textit{X} in this example), -\textit{without} needing to refer to these objects by their full path. - %(Unfortunately, atom types, or bond, angle, dihedral, or improper types - %must still be referred to explicitly, by their full path.) - %%(``Namespace objects'' are moltemplate objects containing - %% only molecule definitions.) -(This does not work for atom types. -See section \ref{sec:using_namespaces}.) -\\ -\hline -\begin{tabular}[t]{l} -\textbf{category} \textit{\$catname}($i_0$, $\Delta$) -\\ -or \\ -\textbf{category} \textit{@catname}($i_0$, $\Delta$) -\\ -\end{tabular} -& -Create a new variable category. -See section \ref{sec:custom_categories} for details. - %(Note: The round parenthesis containing the starting value, $i_0$, - % and the counter increment, $\Delta$, can be omitted.) -\\ -\hline -create\_var \{ \textit{variable} \} & -Create a variable specific to this molecule object. -(Typically this is used to create molecule-ID numbers, -for a molecule built from smaller components. -See section \ref{sec:2beadPolymer}.) -\\ -\hline -replace \{ \textit{oldvariable} \textit{newvariable} \} & -Allow alternate names for the same variable. This replaces all instances of \textit{oldvariable} with \textit{newvariable}. Both variable names must have a ``@'' prefix. This is typically used to reduce the length of long variables, for example to allow the shorthand ``@atom:C2'' to refer to ``@atom:C2\_bC2\_aC\_dC\_iC'' -\\ -\hline - \textbf{\#}\textit{commented text} & -All text following a ``\#'' character is treated as a comment and ignored. -\end{longtable} - -%\caption{List of moltemplate commands} -%\label{tab:commands} -%\end{table} - - - -%\pagebreak -\subsection{Common \$ and @ variables} - -(See section \ref{sec:variables} for details.) \\ -\begin{tabular}[h]{l|p{11cm}} -\textbf{variable type} & \textbf{meaning} -\\ -\hline -\hline -\$atom:\textit{name} & -A unique ID number assigned to atom \textit{name} in this molecule. -(Note: The \textit{:name} suffix can be omitted if the molecule -in which this variable appears only contains a single atom.) -%(This number is unique even if there are multiple copies of this molecule.) -\\ -\hline -@atom:\textit{type} & -A number which indicates an atom's \textit{type} - (typically used to lookup pair interactions.) -\\ -\hline -\$bond:\textit{name} & -A unique ID number assigned to bond \textit{name} -(Note: The \textit{:name} suffix can be omitted if the molecule -in which this variable appears only contains a single bond.) -\\ -\hline -@bond:\textit{type} & -A number which indicates a bond's \textit{type} -\\ -\hline -\$angle:\textit{name} & -A unique ID number assigned to angle \textit{name} -(Note: The \textit{:name} suffix can be omitted if the molecule -in which this variable appears only contains a single angle interaction.) -\\ -\hline -@angle:\textit{type} & -A number which indicates an angle's \textit{type} -\\ -\hline -\$dihedral:\textit{name} & -A unique ID number assigned to dihedral \textit{name} -(Note: The \textit{:name} suffix can be omitted if the molecule in which -this variable appears only contains a single dihedral-angle interaction.) -\\ -\hline -@dihedral:\textit{type} & -A number which indicates a dihedral's \textit{type} -\\ -\hline -\$improper:\textit{name} & -A unique ID number assigned to improper \textit{name} -(Note: The \textit{:name} suffix can be omitted if the molecule in which -this variable appears only contains a single improper interaction.) -\\ -\hline -@improper:\textit{type} & -A number which indicates an improper's \textit{type} -\\ -\hline -\$\textit{mol} \hspace{0.2cm} or \hspace{0.2cm} \$\textit{mol:.} & -This variable refers to the ID number of \textit{this} molecule object. -(See section \ref{sec:spce_example}. -Note: \mbox{\textit{``\$mol''}} is shorthand for \mbox{\textit{``\$mol:.''}}) -\\ -\hline -\$\textit{mol:}... & -The ID number assigned to the molecule to which this object belongs -(if applicable). -See sections \ref{sec:2beadPolymer}, -\ref{sec:ellipsis_mol}, -%\ref{sec:paths}, -and appendix \ref{sec:adv_variable_syntax}. -\\ -\hline -\hline -\multicolumn{2}{p{16.5cm}} { -%Variable operations -\textit{The numbers assigned to each variable are saved in the \textbf{output\_ttree/ttree\_assignments.txt} file} -%See section \ref{sec:output_ttree}. -} -\\ -\hline -\hline -\multicolumn{2}{l} { -%Variable operations -\quad \textit{\textbf{Advanced variable usage}} -} -\\ -\hline -\textit{\$category}:\textbf{query}() -& -Query the current value of the counter in this \textit{\$category} -without incrementing it. -(The ``\textit{\$category}'' is usually either \textit{\$atom}, \textit{\$bond}, \textit{\$angle}, \textit{\$dihedral}, \textit{\$improper}, or \textit{\$mol}.) -This is useful for counting the number of -atoms, bonds, angles, molecules, etc... created so far. -\\ -\hline -\textit{@category}:\textbf{query}() -& -Query the current value of the counter in this \textit{@category} -without incrementing it. -(The ``\textit{@category}'' is usually either \textit{@atom}, \textit{@bond}, \textit{@angle}, \textit{@dihedral}, or \textit{@improper}.) -This is useful for counting the number of -atom types, bond types, angle types, etc... declared so far.) -\\ -\hline -\begin{tabular}[t]{l} -\textit{@\textbf{\{}category:variable\textbf{\}}} \ or \\ -\textit{\$\textbf{\{}category:variable\textbf{\}}} \\ -\end{tabular} -& -%Counter variables in a template need not be separated by whitespace, -%%and variable names may also contain spaces and other non-standard characters. -%In these cases, variables can be enclosed -%in curly-brackets \textit{\textbf{\{\}}}. -Curly-brackets, \textit{\textbf{\{\}}}, are used to refer to variables -with non-standard delimiters or whitespace characters. -(See section \ref{sec:vardetails}.) -\\ -\hline -\begin{tabular}[t]{l} -@\{category:\textit{type}.rjust(n)\} \ or \\ -@\{category:\textit{type}.ljust(n)\} \ or \\ -\$\{category:\textit{name}.rjust(n)\} \ or \\ -\$\{category:\textit{name}.ljust(n)\} -\end{tabular} -& -Print the counter variable in a right-justified or a left-justified text-field -of fixed width $n$ characters. -(This is useful for generating text files which require fixed-width columns.) -\\ -\hline -\end{tabular} - -%\vspace{0.5cm} - - - - - -\subsection{Coordinate transformations} -\label{sec:xforms_table} - -(See sections \ref{sec:coords_intro}) and \ref{sec:arrays+xform}) for details.) -\\ -\\ -%\begin{table} -\begin{tabular}[h]{l|p{10cm}} -\textbf{suffix} & \textbf{meaning} -\\ -\hline -\hline -\textit{.move(x,y,z)} & - Add numbers \mbox{\textit{(x,y,z)}} to the coordinates of every atom -\\ -\hline - \textit{.rot($\theta,x,y,z$)} & - Rotate atom coordinates - by angle $\theta$ around axis \mbox{\textit{(x,y,z)}} - passing through the origin. - (Dipole directions are also rotated.) -\\ -\hline -\textit{.rot($\theta,x,y,z,x_0,y_0,z_0$)} & - Rotate atom coordinates - by angle $\theta$ around axis pointing in the direction - \mbox{\textit{(x,y,z)}}, - passing through the point \mbox{$(x_0,y_0,z_0)$}. - (This point will be a \textit{fixed point}.) -\\ -\hline - \textit{.rotvv($v_{1x},v_{1y},v_{1z},v_{2x},v_{2y},v_{2z}$)} & - Rotate atom coordinates - with an angle which rotates the vector $\mathbf{v}_1$ to $\mathbf{v}_2$ - (around an axis perpendicular to both $\mathbf{v}_1$ and $\mathbf{v}_2$). - %$(v_{1x},v_{1y},v_{1z})$ to $(v_{2x},v_{2y},v_{2z})$ - If you supply 3 additional numbers $x_0,y_0,z_0$, the axis of rotation - will pass through this location. -\\ -\hline -\textit{.scale(ratio)} & -Multiply all atomic coordinates by \textit{ratio}. -\textit{(\textbf{Important:} The scale() command does not update force-field -parameters such as atomic radii or bond-lengths. Dipole magnitudes are affected.)} -\\ -\hline -\textit{.scale($x_r,y_r,z_r$)} & -Multiply \mbox{\textit{x, y, z}} coordinates by -\mbox{$x_r, y_r, z_r$}, respectively -\\ -\hline -\begin{tabular}[t]{l} -\textit{.scale(ratio,$x_0,y_0,z_0$)} \ or \\ -\textit{.scale($x_r,y_r,z_r,x_0,y_0,z_0$)} \\ -\end{tabular} -& -You can supply 3 optional additional arguments -\mbox{$x_0,y_0,z_0$} which specify the point around which -you want the scaling to occur. -(This point will be a \textit{fixed point}. - Of omitted, the origin is used.) -\\ -\hline -\begin{tabular}[t]{l} - \textit{.quat($a,b,c,d$)} \\ - \textit{.quat($a,b,c,d,x_0,y_0,z_0$)} \\ - \textit{.quatT($a,b,c,d$)} \\ - \textit{.quatT($a,b,c,d,x_0,y_0,z_0$)} \\ -\end{tabular} - & - Rotate atom coordinates by the rotation corresponding - to quaternion $a+b\mathbf{i}+c\mathbf{j}+b\mathbf{k}$ - (around \mbox{$(x_0,y_0,z_0)$}, if specified) - The \textit{.quatT(a,b,c,d)} variant performs the inverse rotation. - (Equivalent to \textit{.quat(a,-b,-c,-d)}.) - % Otherwise around $(0,0,0)$) -\\ -\hline -\multicolumn{2}{c} { -\textbf{ -\textit{Note:} -Multiple transformations can be chained together into a compound operation.} -} -\\ -\multicolumn{2}{c} { -(For example: \mbox{``$.scale(2.0).rotate(45.2,1,0,0).move(25.0,0,0)$''}) -} -\\ -\multicolumn{2}{c} { -These are evaluated from left-to-right. -(See section \ref{sec:arrays+xform}.) -} -\\ -\hline -\begin{tabular}[t]{l} - \\ -\textit{push}(rot(152.3,0.79,0.43,-0.52)) \\ -% \textit{push}(move(0.0,34.1,-8.7)) \\ -monomer1 = new Monomer \\ -% pop() -% \textit{push}(rotvv(-0.01,0.96,-0.3,0,0.2,-0.98)) \\ -\textit{push}(move(0.01,35.3,-10.1)) \\ -monomer2 = new Monomer \\ -% \textit{pop } \\ -\textit{pop}() \\ -\textit{pop}() \\ -\end{tabular} -& -Coordinate transformations introduced using the \textit{push()} command are applied to molecules instantiated later (using the \textit{new}) command, and remain in effect until they are removed using the \textit{pop()} command. (And transformations appearing in arrays accumulate as well, but do not need to be removed with \textit{pop()}.) -%The \textit{push()} and \textit{pop()} commands allow the user to control exactly how coordinate transformations accumulate. The \textit{pop()} command undoes the transformations introduced in the most recent \textit{push()} command. -In this example, the first transformation, ``rot()'', is applied to both ``monomer1'' and ``monomer2''. The last transformation, ``move()'', is applied after ``rot()'' and only acts on ``monomer2''. -\\ -\hline -\end{tabular} -%\caption{Coordinate Transformation Commands} -%\label{tab:transformation_commands} -%\end{table} - - - - -\subsection{moltemplate.sh command line arguments:} -\label{sec:args_table} -%\begin{table} -\begin{tabular}[h]{l|p{10cm}} -\textbf{argument} & \textbf{meaning} -\\ -\hline -\hline --atomstyle \textit{style} -& -Inform moltemplate which atom\_style you are using. -(\textit{style} is "full" by default). -Other styles like "molecular" or "hybrid full dipole" are supported. -For custom atom styles, you can also specify the list of column -names manually. For example: -\textbf{-atomstyle "molid x y z atomid atomtype mux muy muz"} -Atom styles should be enclosed in quotes ("). -\\ -\hline --raw coords.raw -& -Read all of the atomic coordinates from an external RAW file. -(RAW files are simple 3-column ASCII files contain X Y Z coordinates - for every atom, separated by spaces.) -\\ -\hline --xyz coords.xyz -& -Read all of the atomic coordinates from an external XYZ file -(XYZ files are 4-column ascii files in ATOMTYPE X Y Z format. - The first column, ATOMTYPE, is skipped. - The first line should contain the number of atoms. - The second line is skipped. See section \ref{sec:coords_intro}.) -\\ -\hline --pdb coords.pdb -& -Read all of the atomic coordinates from an external PDB file -(Periodic boundary conditions are also read, if present. - Atoms are sorted by the chainID, resID, insertCode, and atomID - fields on every line beginning with ``ATOM'' or ``HETATM''. - This order must match the order that the atoms appear in the data file. - See section \ref{sec:coords_intro}.) -\\ -\hline --a '\textit{variable} \textit{value}' -& -Assign \textit{variable} to \textit{value}. -(The \textit{variable} should begin with either a @ character - or a \$ character. - Single-quotes and a space separator are required. - See appendix \ref{sec:manual_assignment}.) -\\ -\hline --a bindings\_file' -& -The variables in column 1 of -\textit{bindings\_file} -(which is a text file) -will be assigned to -the values in column 2 of that file. -(This is useful when there are many variable assignments to make. -See appendix \ref{sec:manual_assignment}.) -% \$-variables should \textit{not} be preceded by \textbackslash\ in this case.) -\\ -\hline -\begin{tabular}[t]{l} --b '\textit{variable} \textit{value}' -\\ -\hspace{0.35cm} \textit{or} \\ --b \textit{bindings\_file} -\\ -\end{tabular} -& -Assign variables to values. -Unlike assignments made with ``-a'', -assignments made using ``-b'' -are non-exclusive. -(They may overlap with other variables in the same category. - See appendix \ref{sec:manual_assignment}.) -\\ -\hline - -\begin{tabular}[t]{l} --overlay-bonds -\\ --overlay-angles -\\ --overlay-dihedrals -\\ --overlay-impropers -\\ -\end{tabular} -& -By default moltemplate overwrites -duplicate bonded interactions which -involve the same set of atoms. -These flags disable that behavior. -This can be useful when you want to superimpose -multiple angular or dihedral forces on the same set of atoms -(eg. to enable more complex force fields). -\\ -\hline --nocheck & -Do \textit{not} check for common LAMMPS/moltemplate syntax errors. -(This might be useful when using moltemplate - with simulation software other than LAMMPS, - \textit{or} to build systems which need new non-standard LAMMPS features.) -\\ -\hline --checkff & -This forces moltemplate.sh to check that there -are valid angle and dihedral interactions defined for every -3 or 4 consecutively bonded atoms in the system -(defined in ``Data Angles By Type'' and ``Data Dihedrals By Type'' sections). -\\ -\hline --vmd & -Invoke VMD after running moltemplate to view the system you have just created. -(VMD must be installed. - %This feature uses Axel Kohlmeyer's topotools plugin. - See sections \ref{sec:vmd_topotools}, \ref{sec:vmd_advanced} for details.) -\\ -\hline -%-import-path LOCATION -%& -%When a user imports an .LT file, moltemplate first looks in the directory -%where it was run, and then in the ``force\_fields'' subdirectory in the -%moltemplate installation. Additional directories can be appended using -%this command. (Multiple directories must be separated by ':' characters) -%This allows moltemplate to look for .LT files -%in other directories when using ``import''. -%(Multiple directories must be separated by ':' characters.) -%\\ -%\hline -\end{tabular} - -\begin{tabular}[h]{l|p{10cm}} -\hline -\begin{tabular}[t]{l} --dihedral-sym file.py -\\ --improper-sym file.py -\\ --bond-symmetry file.py -\\ --angle-symmetry file.py -\\ -\end{tabular} -& -Normally moltemplate.sh reorders the atoms in each bond, angle, dihedral, and improper interaction before writing them to the DATA file in order to help avoid duplicate interactions between the same atoms if listed in different but equivalent orders. Sometimes this is undesirable. \textit{\textbf{To disable this behavior, set ``file.py'' to ``None''.}} You can also manually choose alternate symmetry rules for unusual force fields. (Such as class2 force fields, dihedral\_style spherical, etc... For an example of the file format for ``file.py'', see the ``nbody\_Impropers.py'' file.) -\\ -\hline --allow-wildcards & -Allow the use of ``*'' and ``?'' characters within -``pair\_coeff'', ``bond\_coeff'', ``angle\_coeff'', ``dihedral\_coeff'', -and ``improper\_coeff'' commands. (Default) -\\ -\hline -\end{tabular} - - -\pagebreak - - - - -\section{Introductory tutorial} -\label{sec:tutorial} -\subsection*{\textit{Summary}} -\textit{Moltemplate is based on a very simple text generator (wrapper) which -repetitively copies short text fragments into one (or more) files -and keeps track of various kinds of counters.} - -LAMMPS is a powerful but complex program with many contributors. -Moltemplate is a front-end for LAMMPS. -Moltemplate users will have to tackle the same steep learning-curve -(and occasional bugs) that other LAMMPS users must face. - %Moltemplate is (intentionally) ignorant about LAMMPS - %and molecular dynamics in general. - %Gradually other features have been added to moltemplate.sh which make - %it somewhat more convenient for generating LAMMPS simulation files. -Moltemplate files (LT files) share the same file format and -syntax structure as LAMMPS DATA files and INPUT scripts. -%Moltemplate can understand some simple LAMMPS commands, -%and it will attempt to correct user mistakes. -Moltemplate will attempt to correct user mistakes, -however users must still learn -LAMMPS syntax and write LT files which obey it. -For users who are new to LAMMPS, the easiest way -to do this is to modify an existing example -(such as the water box example in this section). -(The official LAMMPS documentation -\url{http://lammps.sandia.gov/doc/Manual.html} -is an excellent reference to look up LAMMPS commands -you see in these examples that you are not familiar with.) - -%In addition to the examples here, there are more complex examples -%distributed with the moltemplate source code.} - - -\subsection{Simulating a box of water using moltemplate and LAMMPS} -\label{sec:spce_example} - -\begin{figure}[htbp] -\centering -\includegraphics[width=2.4cm]{single_water_LR.jpg} -\caption{ -\label{fig:single_water} -Coordinates of a single water molecule in our example. -(Atomic radii not to scale.) -} -\end{figure} - - Here we show an example of a lammps-template file for water. - %``.lt'' files can store topology and force-field settings in raw LAMMPS format. -(The settings shown here are borrowed from the simple-point-charge - \cite{Berendsen++StraatsmaJPhysChem1987} SPC/E model.) - %and can be overridden or modified by - %combining this LT file with other LT files.) -In addition to coordinates, topology and force-field settings, -``LT'' files can optionally include any other kind of LAMMPS settings -including SHAKE constraints, k-space settings, and even group definitions. - %\pagebreak -\begin{verbatim} -# (NOTE: Text following '#' characters are comments) -# -# file "spce_simple.lt" -# -# H1 H2 -# \ / -# O -# - -SPCE { - - ## Atom properties and molecular topology go in the various "Data ..." sections - - # We selected "atom_style full". That means we use this column format: - # atomID molID atomType charge coordX coordY coordZ - - write("Data Atoms") { - $atom:o $mol:. @atom:O -0.8476 0.0000000 0.000000 0.00000 - $atom:h1 $mol:. @atom:H 0.4238 0.8164904 0.5773590 0.00000 - $atom:h2 $mol:. @atom:H 0.4238 -0.8164904 0.5773590 0.00000 - } - - # Variables beginning with $ or @ will be replaced by numbers LAMMPS will - # eventually read. Each of the three atoms" will be assigned unique - # atomIDs (denoted here by "$atom:o", "$atom:h1", "$atom:h2"), even if - # they belong to different molecules. However, the atom types - # (denoted "@atom:O", "@atom:H") are shared for atoms in all molecules. - # All 3 atoms share same molID number (represeted here by "$mol:.") - # however that number is different for different water molecules. - - write_once("Data Masses") { - # atomType mass - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - # bondID bondType atomID1 atomID2 - $bond:oh1 @bond:OH $atom:o $atom:h1 - $bond:oh2 @bond:OH $atom:o $atom:h2 - } - - write("Data Angles") { - # angleID angleType atomID1 atomID2 atomID3 - $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 - } - - # --- Force-field parameters go in the "In Settings" section: --- - - write_once("In Settings") { - # -- Non-bonded (Pair) interactions -- - # atomType1 atomType2 parameter-list (epsilon, sigma) - pair_coeff @atom:O @atom:O 0.1553 3.166 - pair_coeff @atom:H @atom:H 0.0 2.058 - # (mixing rules determine interactions between types @atom:O and @atom:H) - - # -- Bonded interactions -- - # bondType parameter list (k_bond, r0) - bond_coeff @bond:OH 1000.00 1.0 - # angleType parameter-list (k_theta, theta0) - angle_coeff @angle:HOH 1000.0 109.47 - - # Group definitions and constraints can also go in the "In Settings" section - group spce type @atom:O @atom:H - fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (lammps quirk: Remember to "unfix fSHAKE" during minimization.) - } - - # LAMMPS supports a large number of force-field styles. We must select - # which ones we need. This information belongs in the "In Init" section. - - write_once("In Init") { - units real # angstroms, kCal/mole, Daltons, Kelvin - atom_style full # select column format for Atoms section - pair_style lj/charmm/coul/long 9.0 10.0 10 # params needed: epsilon sigma - bond_style harmonic # parameters needed: k_bond, r0 - angle_style harmonic # parameters needed: k_theta, theta0 - kspace_style pppm 0.0001 # long-range electrostatics sum method - pair_modify mix arithmetic # using Lorenz-Berthelot mixing rules - } - -} # SPCE -\end{verbatim} -Words which are preceded by ``\$'' or ``@'' characters -are counter variables and will be replaced by integers. -(See section \ref{sec:variables} for details.) -Users can include SPCE water in their simulations using commands like these: -\begin{verbatim} -# -- file "system.lt" -- -import "spce_simple.lt" -wat = new SPCE [1000] -\end{verbatim} -You can now use ``moltemplate.sh'' to create simulation input files for LAMMPS -\begin{verbatim} -moltemplate.sh -pdb coords.pdb -atomstyle "full" system.lt -\end{verbatim} -This command will create lammps input files -for the molecular system described in ``system.lt'', -using the desired atom style (``full'' by default). -In this example, moltemplate is relying on an external file (``coords.pdb'') -to supply the atomic coordinates of the water molecules, as well as -the periodic boundary conditions. -Coordinates in XYZ format are also supported using ``-xyz coords.xyz''. - -\subsubsection*{\textit{Details}} -\textit{Note that since XYZ files lack boundary information, you must also - include a ``Boundary'' section in your ``.lt'' file, as demonstrated - in section \ref{sec:pbc}. - In both cases, the order of the atom types in a PDB or XYZ file - (after sorting) should match the order they are created by moltemplate - (which is determined by the order of the ``new'' commands - in the LT file). - Unfortunately this may require careful manual editing of the PDB or XYZ file.} - %(See appendix \ref{sec:order_customization} for instructions - % how to customize the order of moltemplate counting). - -\subsection{Coordinate generation} -\label{sec:coords_intro} -It is not necessary to provide a separate file with atomic coordinates. -It is more common to manually specify the location -(and orientation) of the molecules in your system using the - ``.move()'' and ``.rot()'' commands %for rigid-body movement -in the LT file itself -(discussed in section \ref{sec:coordinates}). -For example you can replace the line: -\begin{verbatim} -wat = new SPCE [1000] -\end{verbatim} -from the example above with 1000 lines: -\begin{verbatim} -wat1 = new SPCE -wat2 = new SPCE.move(3.450, 0.0, 0.0) -wat3 = new SPCE.move(6.900, 0.0, 0.0) -wat4 = new SPCE.move(10.35, 0.0, 0.0) - : : -wat1000 = new SPCE.move(34.50, 34.50, 34.50) -\end{verbatim} -Specifying geometry this way is tedious. -Alternatively, moltemplate has simple commands for arranging multiple -copies of a molecule in periodic, crystalline, toroidal, and helical -1-D, 2-D, and 3-D lattices. -For example, you can generate a simple cubic lattice of -10$\times$10$\times$10 water molecules -(with a 3.45 Angstrom spacing) -using a single command -(which in this example we split into multiple lines) -\begin{verbatim} -wat = new SPCE [10].move(0,0,3.45) - [10].move(0,3.45,0) - [10].move(3.45,0,0) -\end{verbatim} -(See section \ref{sec:coordinates} for more details and examples.) -This will create 1000 molecules with names like -``wat[0][0][0]'', ``wat[0][0][1]'',$\ldots$, ``wat[9][9][9]''. -You can always access individual atomIDs, molIDs, bondIDs, angleIDs, -and dihedralIDs (if present), for any molecule -elsewhere in your LT files using this notation: -``\$atom:wat[2][3][4]/h1'', -``\$bond:wat[0][5][1]/oh1'', -``\$angle:wat[2][8][3]/hoh'', -``\$mol:wat[0][1][2]''. -This allows you to define interactions which link -different molecules together (see section \ref{sec:coordinates}). - -A list of available coordinate transformations -is provided in section \ref{sec:xforms_table}. - -%\subsubsection*{Defining the simulation boundary} -\subsubsection*{Boundary Conditions:} -\label{sec:pbc} -LAMMPS simulations have finite volume and are usually periodic. -We must specify the dimensions of the simulation boundary -using the ``write\_once(``Data Boundary'')'' command. -\begin{verbatim} -write_once("Data Boundary") { - 0.0 34.5 xlo xhi - 0.0 34.5 ylo yhi - 0.0 34.5 zlo zhi -} -\end{verbatim} -This is usually specified in the outermost LT file -(``system.lt'' in this example). -\textit{(Note: Boundary conditions do not have to be rectangular -or even periodic. For triclinic cells, additional -``xy'', ``xz'', and ``yz'' tilt parameters can be added. - %The ``write\_once("In Init") { boundary p p f }'' command - %can be used to turn off periodicity in the Z-direction, for example. -For details, lookup the ``read\_data'' and ``boundary'' -commands in the official LAMMPS documentation.)} - -This system is shown in figure \ref{fig:spce_x_1000}a). -After you have specified the geometry, -then you can run moltemplate.sh this way: -\begin{verbatim} -moltemplate.sh -atomstyle "full" system.lt -\end{verbatim} - -\begin{figure}[htbp] -\centering -\textbf{a)} -\includegraphics[width=5cm]{waterSPCEx1000_LR.jpg} -\textbf{b)} -\includegraphics[width=5cm]{waterSPCEx1000_t=25_LR.jpg} -\caption{ -\label{fig:spce_x_1000} -A box of 1000 water molecules (before and after pressure equilibration), -generated by moltemplate and visualized by VMD with the topotools plugin. -(The VMD console commands used for visualization were: -``topo readlammpsdata system.data full'', -``animate write psf system.psf'', -``pbc wrap -compound res -all'', and -``pbc box''. -See sections \ref{sec:vmd_topotools}, and \ref{sec:vmd_advanced} -for details. -} -\end{figure} - - %\subsubsection*{\textit{Non-periodic simulations}} - %The use of periodic boundary conditions in LAMMPS is optional. - %For example the ``boundary p p f'' command turns off - %periodic boundary conditions in the Z-direction. - % %When using LAMMPS, commands like this belong - % %near the beginning of a LAMMPS input script. - %In moltemplate.sh, these kinds of commands go in the ``In Init'' section: - %\begin{verbatim} - %write_once("In Init") { - % boundary p p f - %} - %\end{verbatim} - %Note that the simulation volume is still finite. - %(Currently, as of 2012-5-28, - % atoms which escape the simulation boundary are lost/destroyed.) - % %(Of course, you can always manually edit the LAMMPS input script - % % file that was generated by moltemplate.sh before running LAMMPS. - % % These files are explained below.) - -\subsection{Visualization using VMD \& topotools} -\label{sec:vmd_topotools} - -When you run moltemplate, it generates a LAMMPS \textit{data} file. -This file is usually called ``system.data''. -Geometric information, and bonded topology are stored in this file. -After you have run moltemplate, you should look at your system -to check it for mistakes. -Problems can easily occur with overlapping atoms (missing molecules), -periodic boundaries, incorrectly bonded atoms, incorrect rotation and movement. -Sometimes many iterations of running moltemplate and -visualization are necessary. - -\textit{Optional:} -If you have VMD installed, you can automatically visualize the system -you have just created automatically by invoking moltemplate with -the \textit{\textbf{-vmd}} command line argument. -(In other words invoke moltemplate.sh using \textit{moltemplate.sh -vmd} - instead of \textit{moltemplate.sh}. VMD must be installed.) -If you don't use the -vmd command line argument, you can always view the -system in VMD later manually. For instructions how to do that, -keep reading... - -Some very basic instructions how to use VMD are provided below: -\textit{(Note: These instructions were written for VMD 1.9 and topotools 1.2)} - %See appendix \ref{sec:vmd_advanced} for more details.) - -To view a \textit{data} file: -\begin{list}{} -\item a) start VMD -\item b) from the menu, select - \textbf{Extensions}$\rightarrow$\mbox{\textbf{Tk Console}} -\item c) enter: -\end{list} -\begin{verbatim} - topo readlammpsdata system.data full - animate write psf system.psf -\end{verbatim} -\begin{list}{} -\item The first command will display all of the atoms and bonds in your system -in VMD's 3-D window. (We use ``\textbf{full}'' because we are using the -``full'' atom\_style in this particular example. If you are using a different -atom\_style, then change the command above accordingly.) -\item The second command -%\begin{verbatim} -% \textit{``animate write psf system.psf''}, -%\end{verbatim} -will create a PSF file (``system.psf'') which will -be useful later for viewing a trajectory file created -during a LAMMPS simulation. -(See section \ref{sec:vmd_trajectory}.) -\end{list} - -Most likely, atoms and bonds will be represented by -ugly dots and lines by default. -To change the way molecules are displayed, control their color, -display periodic boundaries, and wrap atomic coordinates, -read the short VMD tutorial in appendix \ref{sec:vmd_advanced}. - -\textit{(Note: -As of 2012-12-18, -VMD does not have built-in support for exotic atom\_styles -such as ellipsoids and dipoles, but their are 3rd-party scripts, plugins -and settings you can use. Search the VMD and LAMMPS mailing lists -for help.}) - - - -\subsection{Running a LAMMPS simulation (after using moltemplate)} -\label{sec:run} -To run a simulation of one or more molecules, -LAMMPS requires an \textit{input script} and a \textit{data file}. -Input scripts typically contain -force field styles, parameters and run settings. -(They sometimes also contain atom coordinates.) -Data files typically contain atom coordinates and bonded topology data. -(They sometimes also contain force-field parameters.) - %LAMMPS does strictly not require users to supply a data file, but they - %are required for systems with nontrivial bonded molecular topology. - -Moltemplate will create the following files: -``system.data'', -``system.in'', -``system.in.init'', -``system.in.settings'', -(and possibly other files including ``system.in.coords''). -These are LAMMPS input/data files, and they can be run in LAMMPS -with minimal modification (see below). -The main input script file is named ``system.in'', and it usually contains -just three lines: -\begin{verbatim} -include "system.in.init" -read_data "system.data" -include "system.in.settings" -\end{verbatim} - -To \textit{run} a simulation, you will have to -edit this file in order to add a couple of run commands. -These commands tell LAMMPS about the simulation conditions -you want to use (temperature, pressure), -how long to run the simulation, -how to integrate the equations of motion, -and how to write the results to a file (file format, frequency, etc). -Moltemplate.sh can not do this for you. -Some simple examples (which you can paste into your input script) -are provided in the -\textit{online examples} -which can be downloaded from \url{http://moltemplate.org}. - %directories which are bundled with moltemplate. -(These example input scripts - typically have names like ``run.in.nvt'' and ``run.in.npt''.) -%below: - - In addition to the examples, an introduction to LAMMP -input scripts is provided at these links: -\url{http://lammps.sandia.gov/doc/Section_commands.html#cmd_1}. -\url{http://lammps.sandia.gov/doc/Section_howto.html} and -\url{http://lammps.sandia.gov/doc/Section_howto.html#howto_15} - - -Here is a list of basic input script commands -used in the moltemplate examples -(and links to their documentation): -\begin{list}{} -\item \textbf{run} \ -\url{http://lammps.sandia.gov/doc/run.html} -\item \textbf{timestep} \ -\url{http://lammps.sandia.gov/doc/timestep.html} -\item \textbf{thermo} \ \url{http://lammps.sandia.gov/doc/thermo.html} -\item \textbf{dump} \ \url{http://lammps.sandia.gov/doc/dump.html} -\item \textbf{read\_data} \ \url{http://lammps.sandia.gov/doc/read_data.html} -\item \textbf{restart} \ \url{http://lammps.sandia.gov/doc/restart.html} -\item \textbf{include} \ \url{http://lammps.sandia.gov/doc/include.html} -\item \textbf{fix nve} \ \url{http://lammps.sandia.gov/doc/fix_nve.html} -\item \textbf{fix nvt} \ \url{http://lammps.sandia.gov/doc/fix_nh.html} -\item \textbf{fix npt} \ \url{http://lammps.sandia.gov/doc/fix_nh.html} -\item \textbf{fix langevin} \ \url{http://lammps.sandia.gov/doc/fix_langevin.html} -\item \textbf{fix} \ \url{http://lammps.sandia.gov/doc/fix.html} -\item \textbf{group} \ \url{http://lammps.sandia.gov/doc/group.html} -\item \textbf{compute} \ \url{http://lammps.sandia.gov/doc/compute.html} -\item \textbf{print} \ \url{http://lammps.sandia.gov/doc/print.html} -\item \textbf{variable} \ \url{http://lammps.sandia.gov/doc/variable.html} -\item \textbf{rerun} \ \url{http://lammps.sandia.gov/doc/rerun.html} -\item \textbf{fix shake} \ \url{http://lammps.sandia.gov/doc/fix_shake.html} -\item \textbf{fix rigid} \ \url{http://lammps.sandia.gov/doc/fix_rigid.html} -\end{list} -In addition, all users should be familiar with the following commands: -(These appear in the ``In Init'' section of most LT files.) -\begin{list}{} -\item \textbf{atom\_style} \ \url{http://lammps.sandia.gov/doc/atom_style.html} -\item \textbf{pair\_style} \ \url{http://lammps.sandia.gov/doc/pair_style.html} -\item \textbf{bond\_style} \ \url{http://lammps.sandia.gov/doc/bond_style.html} -\item \textbf{angle\_style} \ \url{http://lammps.sandia.gov/doc/angle_style.html} -\end{list} - - -%\subsubsection{An overview of popular LAMMPS run settings} -% %Alternately you can -% %import or include this LT file -% %inside another LT file which has these run commands already. -% % containing the needed run settings. -% % to the end of this input script file, -% %OR include this file in a different input script file which has them. -%\begin{verbatim} -%# -- declare time step for numerical integration -- -%timestep 1.0 -%\end{verbatim} -%The Nose-Hoover thermostat \& barostat are popular for dense systems -%(typically liquids, solids, or liquid/solute mixtures). Choose between: -%\begin{verbatim} -%# -- run at constant temperature and pressure (Nose Hoover) -- -%fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 -%\end{verbatim} -%and -%\begin{verbatim} -%# -- ALTERNATELY run at constant temperature and volume (Nose Hoover) -- -%fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -%\end{verbatim} -%The user must also specify what kind of data they want to save, and how -%frequently they want to save it. Here are some simple examples: -%\begin{verbatim} -%thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -%thermo 500 # time interval for printing out "thermo" data -%dump 1 all custom 2000 traj.lammpstrj id mol type x y z ix iy iz -%\end{verbatim} -%Finally, you must specify the simulation duration. -%\begin{verbatim} -%run 200000 -%\end{verbatim} -% %A detailed description of these steps are not covered in this manual. -%If the starting geometry of your system is unfavorable (high energy) -%then numerical explosions may result (causing the infamous -%``Bond/Angle/Dihedral atoms missing on proc'' errors). -%To avoid this, you may want to insert a ``minimize'' command -%into your input script before the run command. -%\begin{verbatim} -%# -- minimize -- -%minimize 1.0e-5 1.0e-7 1000 10000 -%# (Note: Some fixes, for example "shake", interfere with the minimize command. -%# You can use the "unfix" command to disable them before minimization.) -%\end{verbatim} -%After these modifications, LAMMPS can then be run using: -%\begin{verbatim} -%lmp_linux -i system.in -%\end{verbatim} -%(Here we are assuming ``lmp\_linux'' is the name of your LAMMPS executable.) -%A detailed explanation of these commands -%can be found in the LAMMPS Users Manual. -% %\textit{(Simple examples of LAMMPS script commands may be found in -% %comments that appear at the end of ``system.in'' -% %files created by moltemplate.sh.)} -% %(More detailed explanation of these commands -% %can be found in the LAMMPS Users Manual.) -% -%Several examples of complete input scripts exist in the -%``examples'' section of the moltemplate web site at moltemplate.org. -% -%\subsubsection{Recommendations for dilute coarse-grained systems} -%\label{sec:runcg} -%The Nose-Hoover thermostats are a poor choice for -%dilute systems with a relatively small number of atoms -%(such as coarse-grained molecules in implicit solvent). -% %Note: Special care is required for \textit{coarse-grained} systems. -%(The Berendsen thermostat is also not recommended.) -%The Langevin thermostat is available in LAMMPS, -%however it (currently as of 2012-5) requires -%two ``fix'' commands, as shown below: -%\begin{verbatim} -%# -- run at constant volume using Langevin dynamics. -- -%fix fxlan all langevin 300.0 300.0 5000 48279 -%fix fxnve all nve # (needed by langevin) -%\end{verbatim} -%You may need to adjust the damping parameter (the 3rd numerical argument) -%to achieve efficient and physically reasonable dynamics -%\cite{Klimov+ThirumalaiPRL1997}. - - - - %More detailed instructions for running ``moltemplate.sh'' are provided - %in appendix \ref{sec:ttree_man_page}. - - %%%%%%% This comment is interesting (?), but no longer relevant: %%%%%% - %SPCE { - %# Note: This extra bracketed text augments (not overwrites) - %# the contents of "SPCE {}" defined in "spce_simple.lt". - %# Note: Here "@atom:O" and "@atom:H" refer to variables which were - %# originally defined in "spce_simple.lt". These variables will be - %# numbered consistently as if they belong to the same file - %} - %%%%%%%%%%%%%%%%%%%%% --Please Ignore -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%Later on when we build the final LAMMPS input and data files, -%data from the different files (``Data Atoms'', ``Data Bonds'', -%``In Init'', ``In Settings'', etc...) -%must be pasted together in the correct order according to LAMMPS conventions. -%This is a simple task that can be performed by the ``moltemplate'' script -%(included with ttree), -%or manually by the user, depending on their familiarity with LAMMPS. -%LAMMPS has a complex and diverse syntax because -%it supports a wide variety of force-field types. -%The commands above are \textit{raw} LAMMPS commands, -%augmented by ttree variables -%(like ``@atom:O'' and ``\$atom:o''), which are explained below. - - - %and/or CHARMM27 parameter files. - %We hope ttree is flexible enough that it should remain useful in the future, - %even if the LAMMPS input syntax changes radically. - - %\subsection{Before ttree} - %The ability to load and combine data from multiple different types of - %molecules together is missing from LAMMPS. - %\textit{Normally} LAMMPS users are required to manually assign unique - %id numbers to \textit{every} atom, bonded, 3-body, and 4-body interaction - %in the entire simulation. - %Each molecule is assigned a unique id number as well. - %For a system with 6000 water molecules, a user would be required to - %specify 18000 atom ids, 12000 bond ids, 6000 3-body angle ids - %and 6000 molecule ids. - %(This should not be done by hand.) - - -\subsection{Visualizing Trajectories} -\label{sec:vmd_trajectory} -After you have run a simulation in LAMMPS, there are several programs which -can visualize the system. -If you have saved your trajectory in LAMMPS ``dump'' format, -later you can view it in VMD \cite{VMD}. -For the purpose of viewing trajectories in LAMMPS, -I recommend using the following style of ``dump'' commands in the LAMMPS -input-script that you use when you run LAMMPS: -\begin{verbatim} -dump 1 all custom 1000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz -\end{verbatim} -(The ``all'' and ``1000'', refer to the atom selection and save interval, which may differ depending on the kind of simulation you are running. See \url{http://lammps.sandia.gov/doc/dump.html} for details.) - - -Once you have a dump file, you can view it in VMD using: -\begin{list}{} -\item a) Start VMD - From the menu in the upper-left, select - \textbf{File}$\rightarrow$\mbox{\textbf{New Molecule}} -\item b) Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) -\item c) Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory". - Click on \textbf{OK}. -\item d) Click on the \textbf{Load} button. -\end{list} - - -Again, to customize molecule appearance, -display periodic boundary conditions and wrap molecule coordinates, -see the commands discussed in appendix \ref{sec:vmd_advanced}. - -\textit{(Note: VMD may not be able to correctly visualize simulations which do -not preserve the number of atoms and bonds over time, such as those run using -\textbf{fix bond/create}, -\textbf{fix bond/break}, or -\textbf{fix gcmc}.)} - -%\textit{(A note on trajectory format: -%It's a good idea to use an atom\_style which supports molecule-ID numbers -%(to make it easy to wrap atom coordinates without breaking molecules in half). -%I've been using this command in my LAMMPS scripts to create the trajectories: -%``dump 1 all custom 5000 DUMP\_FILE.lammpstrj id mol type x y z ix iy iz'')} - - - %Of course, you don't have to save your trajectories in DUMP format, - %(other formats like DCD work fine) I just mention dump files - %because these are the files I'm familiar with. - -\section{Overview} - %This paragraph below is an excellent - %summary/explanation of what moltemplate.sh does. - -\subsection{Basics: The \textit{write()} and \textit{write\_once()} commands} -\label{sec:write} -Each LT file typically contains one or more -``write'' or ``write\_once'' commands. -These commands have the following syntax -\begin{verbatim} -write_once(filename) {text_block} -\end{verbatim} -This creates a new file with the desired file name -and fills it with the text enclosed in curly brackets \{\}. - %(after any necessary variable substitutions have been made). -Text blocks usually span multiple lines and contain counter variables -(beginning with ``@'' or ``\$''). -which are replaced with numbers. -However the ``write()'' command will repeatedly append the -same block of text to the file every time the molecule -(in which the write command appears) is generated or copied -(using the ``new'' command, -after incrementing the appropriate counters, -as explained in \ref{sec:instance_variables}). - %incrementing any counter - %variables beginning with \$). - %When this happens, any counter variables beginning - %with \$ will be incremented.) -%On the other hand, ``write\_once()'' commands print their text only once. -%This is useful in certain cases. For example, there is no need to redundantly -%specify the mass of the ``O'' and ``H'' atoms every time you create another copy -%of the same molecule. This kind of data should be written only once using the -%``write\_once(``Data Masses'')'' command. - %However, new atoms are generated every time a new copy of a previously - %defined molecule is created. This kind of data should be written using the - %``write(``Data Atoms'')'' command. - - -\subsection{Basics: counter variables} -\label{sec:variables} - -Words following a ``@'' or a ``\$'' character -are \textit{counter variables}. -(These are not to be confused with \textit{LAMMPS variables} - \url{http://lammps.sandia.gov/doc/variable.html}). -By default, -\textit{all counter variables are substituted with a numeric counter} -before they are written to a file. - %(or to a section of a LAMMPS DATA file as - %explained in section \ref{sec:write}). -These counters begin at 1 (by default), and -are incremented as the system size and complexity grows (see below). - -These words typically contain a colon (:) followed by more text. -The text preceding this colon is the \textit{category name}. -(For example: ``\$atom:'', ``\$bond:'', ``\$angle:'', - ``@atom:'', ``@bond:'', ``@angle:'') -Variables belonging to different categories -are counted independently. - -Users can override these assignment rules and create custom categories. -(See appendices \ref{sec:manual_assignment} and \ref{sec:custom_categories} -for details.) - -\subsubsection{Static counters begin with ``@''} -\label{sec:static_variables} - -``@'' variables generally correspond to \textit{types}: -such as atom types, bond types, angle types, dihedral types, improper types. -These are simple variables and they assigned to unique integers in the -order they are read from your LT files. -Each uniquely named variable in each category is assigned to a different -integer. For example, ``@bond:'' type variables are numbered from ``1'' -to the number of \textit{bond types}. -(Pairs of bonded atoms are assigned a \textit{bond type}. -Later, LAMMPS will use this integer to lookup the bond-length and Hooke's-law -elastic constant describing the force between these two atoms.) - -%These numbers do not change if the number of molecule copies -%increases. - -\subsubsection{Instance counters begin with ``\$''} -\label{sec:instance_variables} - -On the other hand, ``\$'' variables correspond -to unique ID numbers: atom-IDs, bond-IDs, -angle-IDs, dihedral-IDs, improper-IDs, and molecule-IDs. These -variables are created whenever a copy of a molecule is created (using -the ``new'' command). -If you create 1000 copies of a water molecule using a command like -\begin{verbatim} -wat = new SPCE[10][10][10] -\end{verbatim} -then moltemplate creates 3000 ``\$atom'' variables with names like -\begin{verbatim} -$atom:wat[0][0][0]/o -$atom:wat[0][0][0]/h1 -$atom:wat[0][0][0]/h2 -$atom:wat[0][0][1]/o -$atom:wat[0][0][1]/h1 -$atom:wat[0][0][1]/h2 -\end{verbatim} -$\quad \vdots $ -\begin{verbatim} -$atom:wat[9][9][9]/o -$atom:wat[9][9][9]/h1 -$atom:wat[9][9][9]/h2 -\end{verbatim} - -\subsubsection{Variable names: short-names \textit{vs.} full-names} -\label{sec:full_names} - -In the example above, the \$ variables have full-names like -``\$atom:wat[8][3][7]/h1'', not ``\$atom:h1''. However inside the -definition of the water molecule, you don't specify the full name. -You can refer to this atom as ``\$atom:h1''. -Likewise, the full-name for the @atom variables is actually -``@atom:SPCE/H'', not ``@atom:H''. However inside the definition of the water -molecule, you typically use the shorthand notation ``@atom:H''. - -\subsubsection{Numeric substitution} -Before being written to a file, every variable (either \$ or @) -with a unique \textit{full-name} will be assigned to a unique integer, -starting at 1 by default. - %(You can override this choice if you want to using the "-a" flag.) - -The various \$atom variables in the water example will be substituted -with integers from 1 to 3000 (assuming no other molecules are present). -But the ``@atom:O'' and ``@atom:H'' variables -(which are shorthand for ``@atom:SPCE/O'' and ``@atom:SPCE/H'') -will be assigned to to ``1'' and ``2'' -(again, assuming no other molecule types are present). - -So, in summary, @ variables increase with the \textit{complexity} -of your system -(IE the number of molecule types or force-field parameters), -but \$ variables increase with the \textit{size} of your system. - -\subsubsection{Variable scope} -\label{sec:variable_scope} -This effectively means that all variables are specific to -local molecules they were defined in. -In other words, an atom type named ``@atom:H'' inside -the ``SPCE'' molecule, will be assigned to a different number -than an atom named ``@atom:H'' in an ``Arginine'' molecule. -This is because the two variables will have different \textit{full} names -(``@atom:SPCE/H'', and ``@atom:Arginine/H''). - - - - - - - -\subsubsection*{Sharing atom types or other variables between molecules} -There are several ways to share atom types between two molecules. -The \textit{recommended way} is to define them in a separate -file and refer to them when needed. -This approach is demonstrated in section \ref{sec:2bead}. - -\textit{(Alternately, you can define them outside the current molecule definition, -and use file-system-path-like syntax -(``../'', or ``../../'' or ``/'') -to access atoms (or molecules) outside of the current molecule. - %(or nested within the definition of another molecule). -For example, two different molecule types can share the same type of -hydrogen atom by referring to it using this syntax: ``@atom:../H''. - %(Two molecules could share the same atom-id in a similar way, - % using ``\$atom:../h1''. This is not recommended) -For details, see -section \ref{sec:paths}. -and appendix \ref{sec:adv_variable_syntax}.) - %To be on the safe side, if you want to define a single - %hydrogen atom type named ``H'' globally, for example, - %then you would refer to this atom everywhere using ``@atom:/H''. - %(A more portable alternative would be to use the ``@atom:.../H'' - % syntax explained in appendix \ref{sec:adv_variable_syntax}. - % This is similar to ``@atom:/H'', - % however using the ellipsis syntax ``@atom:.../H'' allows you to - % share your molecule definitions (ET files) with others - % who may have a different notion of what the ``H'' atom is.) -} - - - - - -\subsection{Troubleshooting using the \textit{output\_ttree} directory} -\label{sec:output_ttree} -Users can see what numbers were assigned to each variable -by inspecting the contents of the ``output\_ttree'' subdirectory -created by moltemplate. -Unfortunately, it not unusual for LAMMPS to crash the first time you -attempt to run it on a DATA file created by moltemplate. This often occurs -if you failed to spell atom types and other variables consistently. -The LAMMPS error message (located at the end of the ``log.lammps'' -file created by LAMMPS) will help you determine what type of mistake you made. -(For example, what type of variable was misspelled or placed in the wrong place?) - - -To help you, the ``output\_ttree'' directory contains a file named -``ttree\_assignments.txt''. -This is a simple 2-column text file containing a list of \textit{all} -of the variables you have created in one column, and the numbers they -were assigned to in the second column. -(There is also a comment on each line beginning with a ``\#'' character which -indicates the file and line number where this variable is first used.) - -The ``output\_ttree'' directory also contains all of the files that you created. -The versions with a ``.template'' extension contain text -interspersed with \textit{full} variable names (before numeric substitution). -(A spelling mistake, like using ``\$atom:h'' when you meant to say ``\$atom:h1'' -or ``@atom:H'' will show up in these files if you inspect them carefully.) -This can help you identify where the mistake occurred -in your LT files. - -Once a molecular system is debugged and working, users -can ignore or discard the contents of this directory. - - -\subsection{``Data'' and ``In''} -\label{sec:DataIn} -Again, LAMMPS requires an \textit{input script} and a \textit{data file} -to run. -\textit{Moltemplate's job is to generate these files.} -\textit{Input scripts} typically contain -force-field styles, parameters and run settings - %Moltemplate users control what goes in the input script - %by writing to files with names beginning with \mbox{``In ''}. -\textit{Data files} typically contain atom -coordinates and bonded topology data. - %Moltemplate users control what goes in the data file - %by writing to files with names beginning with \mbox{``Data ''}. - -If you are familiar with LAMMPS, -you may have noticed the file names above -(in the example from section \ref{sec:spce_example}) -sound suspiciously like sections from LAMMPS data files or input scripts, -such as ``Data Boundary'', ``Data Atoms'', ``Data Bonds'', ``Data Masses'', ``Data Angles'', ``Data Dihedrals'', ``Data Impropers'', ``In Init'', ``In Settings''). -All files whose names begin with ``In '' or ``Data '' are special. -For the user's convenience, -the moltemplate.sh script copies the contents -of these files into the corresponding section -(``Atoms'', ``Bonds'', ``Angles'', etc.) -of the -DATA file or INPUT scripts generated by moltemplate -(``system.data'', ``system.in.settings'', etc). -(Then the original files are moved to the ``output\_ttree/'' directory, - in an effort to clean things up and hide them from view.) -Users can create their own custom sections to a LAMMPS data file. -(See section \ref{sec:custom_data}. - %(Note: It is unwise to explicitly add blank lines to a data file section. - %because LAMMPS may interpret them as section breaks. - %Moltemplate will add the section headers - %and blank lines needed to keep LAMMPS happy.) - -More generally, the ``write()'' and ``write\_once()'' commands can be used to -create any other files you may need to run your simulations, -which refer to the same \textit{@atom} and \textit{@bond} types. - %Files whose names do not begin with ``In '' or ``Data '' can have any format - %(and are not moved or cleaned up). - %(These files are not removed or hidden later.) -(See section \ref{sec:aux_files} - % and \ref{sec:output_ttree} for examples -for an example.) - - -\subsection{\textit{(Advanced)} - Using moltemplate to generate auxiliary files} -\label{sec:aux_files} -The following excerpt from an LT file -creates a file named ``system.in.sw''. -(It contains parameters for the ``sw'' pair style. - This exotic many-body pair style requires a large number - of parameters, which are read from a separate file.) -This ``system.in.sw'' file file will be read later when you run the simulation. -(The pair\_coeff command below tells LAMPS to read that file.) -\begin{verbatim} -write_once("system.in.sw") { - mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.33333 7.04956 0.602224 4 0 0 -} -write_once("In Settings") { - pair_coeff * * sw system.in.sw mW NULL NULL NULL -} -\end{verbatim} -As new force-field styles and/or fixes are added to LAMMPS, -the files they depend on can be embedded in an LT file in this way. - - -\subsection{\textit{(Advanced)} Making custom DATA sections} -\label{sec:custom_data} -Suppose that in the future, the format of the LAMMPS DATA file changes -so that it now becomes necessary to supply a new section named ``Foo Fee Fum'', -for example. You could do that using this command: -\begin{verbatim} -write_once("Data Foo Fee Fum") { - File contents goes here. (These files can contain - atom counters and/or other counter variables). -} -\end{verbatim} -This way moltemplate copy this text into the ``Foo Fee Fum'' section at -the end of the DATA file it is constructing. -This allows users to adapt to future changes in the LAMMPS data file format. - - - -\subsubsection*{Does ``@atom:H'' conflict with ``\$atom:H''?} -\label{sec:vardetails} -No. It is okay for static(@) and instance(\$) variables to share the same names. -(Moltemplate considers them distinct variables and they will be assigned independently.) - - -\subsubsection*{Addional Details} -Variable and molecule names can include unicode characters. -They can also include some whitespace characters and other special characters -by using backslashes and curly-brackets, for example: -``@\{atom: CA \}'' and ``@atom:\textbackslash\ CA\textbackslash\ ''. -Curly-brackets are useful to clarify when a variable name begins and ends, -such as in this example: ``@\{atom:C\}*@\{atom:H\}''. -This prevents the ``*'' character from being appended to the end of the -``C'' variable name. -(Note that using the ``*'' character in any of the \textit{coeff} commands -within moltemplate is discouraged. See section \ref{sec:wildcard_bug}.) - -\textit{(Unicode is supported.)} - - -\pagebreak -\section{ Object composition and coordinate generation } -\label{sec:coordinates} - -Objects can be connected together to form larger molecule objects. -These objects can be used to form still larger objects. -As an example, we define a small 2-atom molecule named ``Monomer'', -and use it to construct a short polymer (``Polymer''). - -\begin{figure}[htbp] -\centering -\textbf{a)} -\includegraphics[height=3cm]{2bead_monomer.jpg} -\quad \quad \quad \quad \quad -\textbf{b)} -\includegraphics[height=3cm]{2bead_polymer.jpg} -\newline -\vspace{10 mm} -\newline -\textbf{c)} -\includegraphics[width=4cm]{2bead_polymers_nopbc_t=0_LR.jpg} -\textbf{d)} -\includegraphics[width=4cm]{2bead_polymers_t=100ps_LR.jpg} -\caption{ -\label{fig:2bead_polymer} -\textbf{a)-b)} -\textit{Building a complex system from small pieces:} -Construction of a polymer (\textbf{b}) -out of smaller (2-atom) subunits (\textbf{a}) -using composition and rigid-body transformations. -Bonds connecting different monomer together (blue) -must be declared explicitly, -but angle and dihedral interactions will be generated automatically. -See section \ref{sec:2bead} for details. -\textbf{c)} -An irregular lattice of short polymers. -(See section \ref{sec:multidimensional_arrays}.) -\textbf{d)} -The same system after 100000 time steps using Langevin dynamics. - %the Langevin dynamics settings from section \ref{sec:runcg}. -(The VMD console commands used for visualization were: -``topo readlammpsdata system.data full'', -``animate write psf system.psf'', -``pbc wrap -compound res -all'', and -``pbc box''. -See sections \ref{sec:vmd_topotools}, and \ref{sec:vmd_advanced} -for details.} -\end{figure} - - - -\pagebreak - -\subsection{Building a large molecule from smaller pieces} -\label{sec:2bead} -Consider the following simple 2-atom dumbell-shaped molelule (``Monomer'') -\begin{verbatim} -# -- file "monomer.lt" -- - -import "forcefield.lt" # contains force-field parameters - -Monomer inherits ForceField { - - write("Data Atoms") { - # atomId molId atomType charge x y z - $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 - $atom:r $mol:... @atom:R 0.0 0.000 4.4000 0.0000000 - } - write("Data Bonds") { - # bond-id bond-type atom-id1 atom-id2 - $bond:cr @bond:Sidechain $atom:ca $atom:r - } -} -\end{verbatim} - - -Soon will use it to construct a polymer (``Polymer'') -\textit{Note: The ellipsis notation used here ``\$mol:...''. -warns moltemplate that the ``Monomer'' molecule may be part of a larger -molecule. -(This is explained in more detail in section \ref{sec:ellipsis_mol}.) -(Note: The meaning of ``inherits ForceField'' - will be explained below in section \ref{sec:nbody_by_type_intro}) -} - -In this example we will define two kinds of molecule objects: -``Monomer'', and ``Polymer'' (\textit{defined later}). - -\subsubsection*{Building a simple polymer} -We construct a short polymer by making 7 copies of ``Monomer'', -rotating and moving each copy: -\label{sec:2beadPolymer} -\begin{verbatim} -# -- file "polymer.lt" -- - -import "monomer.lt" #(defines "Monomer" and "ForceField") - -Polymer inherits ForceField { - - # The next line is optional: - create_var {$mol} #(force all monomers to share the same molecule-ID) - - # Now create some monomers - - mon1 = new Monomer #(no need to move the first monomer) - mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0) - mon3 = new Monomer.rot(360.0, 1,0,0).move(6.4,0,0) - mon4 = new Monomer.rot(540.0, 1,0,0).move(9.6,0,0) - mon5 = new Monomer.rot(720.0, 1,0,0).move(12.8,0,0) - mon6 = new Monomer.rot(900.0, 1,0,0).move(16.0,0,0) - mon7 = new Monomer.rot(1080.0, 1,0,0).move(19.2,0,0) - - # Now, link the monomers together this way: - write("Data Bonds") { - $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca - $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca - $bond:backbone3 @bond:Backbone $atom:mon3/ca $atom:mon4/ca - $bond:backbone4 @bond:Backbone $atom:mon4/ca $atom:mon5/ca - $bond:backbone5 @bond:Backbone $atom:mon5/ca $atom:mon6/ca - $bond:backbone6 @bond:Backbone $atom:mon6/ca $atom:mon7/ca - } -} -\end{verbatim} -The position and orientation of each copy of ``Monomer'' -is specified after the ``new'' statement. -Each ``new'' statement is typically followed by a chain of -move/rotate/scale functions separated by dots, evaluated left-to-right -(optionally followed by square brackets and then more dots). -For example, ``mon2'' is a copy of ``Monomer'' which is first rotated -180 degrees around the X axis (denoted by ``1,0,0''), -and \textbf{then} moved in the (3.2,0,0) direction. -(The last three arguments to the ``rot()'' command - denote the axis of rotation, which does not have to be normalized.) -(A list of available coordinate transformations -is provided in section \ref{sec:xforms_table}.) - -\textit{(Note: Although we did not do this here, -it is sometimes convenient to represent polymers as 1-dimensional arrays. -See sections \ref{sec:arrays} and \ref{sec:random_arrays} for examples.)} - -To bond atoms in different molecules or molecular subunits together, we used -the write(``Data Bonds'') command to append additional bonds to the system. - -%\subsubsection{Sharing atom, bond and angle types} -%Normally you must separately define the parameters for all of the atoms types, -%and bond types, angle types etc... in every type of molecule. -%However different kinds of monomers in a heteropolymer typically will -%share some common backbone atom types and other properties. -%You must be careful to indicate which atom and bond types are shared between -%different monomers by referring them using a ``../'' prefix. -%(See sections \ref{sec:variable_scope}, -%\ref{sec:paths}, and -%\ref{sec:butane} for details and examples.) -%\textit{Note: There is a heteropolymer example in the the -%``2bead\_heteropolymer/'' directory in the online examples. -%This example demonstrates how to share backbone atoms, bonds, and angles. -%You can also define specific angle or dihedral interactions which are -%specific to the atom types in different monomers.} - - -\subsection{Bonded interactions \textit{by type}} -\label{sec:nbody_by_type_intro} - -In this example we did \textit{not} provide a list of all 3-body -and 4-body angle forces between bonded atoms in the polymer. -Moltemplate allows you to manually list all of these interactions -(using the ``write\_once("Data Angles")'' command -from section \ref{sec:spce_example}, -\textit{or} -the ``write\_once("Data Dihedrals")'', -or ``write\_once("Data Impropers")'' commands). -However there are usually many of them. -For this reason, it is often more convenient to provide -moltemplate with instructions to help it automatically figure out -which atoms participate in 3-body and 4-body angle interactions, -and what force field parameters to assign to them. -We will do that below using the following commands: -``write\_once("Data Angles By Type")'', -``write\_once("Data Dihedrals By Type")'', and -``write\_once("Data Impropers By Type")'' - - %Moltemplate can detect consecutively bonded atoms and - %determine the forces between them based on atom type (and bond type). - -Furthermoree, since many different kinds molecules often share -the same rules for creating 3-body and 4-body angle interactions, -it is convenient to organize all of this information -together into one place (eg an object named ``ForceField''). -A ``ForceField'' object will typically include many -``write\_once("Data Angles By Type")'' -commands, as well as force field parameters and related atom type properties. -We also typically store that information in a separate file -(eg ``forcefield.lt'', ``oplsaa.lt'', ``gaff2.lt'', ``compass.lt'', etc...). - -\begin{verbatim} -# -- file "forcefield.lt" -- - -ForceField { - - # There are 2 atom types: "CA" and "R" - write_once("Data Masses") { - @atom:CA 13.0 - @atom:R 50.0 - } - - # Force-field parameters ("coeffs") go in the "In Settings" section: - - write_once("In Settings") { - # Pairwise (non-bonded) interactions: - # atomType1 atomType2 epsilon sigma - pair_coeff @atom:CA @atom:CA 0.10 2.0 - pair_coeff @atom:R @atom:R 0.50 3.6 - # (Interactions between different atoms are determined by mixing rules.) - } - - # 2-body (bonded) interactions: - # - # Ubond(r) = k*(r-r0)^2 - # - write_once("In Settings") { - # bond-type k r0 - bond_coeff @bond:Sidechain 15.0 3.4 - bond_coeff @bond:Backbone 15.0 3.7 - } - - # Although the simple "Monomer" object we defined above has only - # two atoms, later on, we will create molecules with many bonds. - # By convention, in this file we keep track of all of the possible - # interactions which could exist between these atoms: - - # Rules for determining 3-body (angle) interactions by atom & bond type: - # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 - - write_once("Data Angles By Type") { - @angle:Backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* - @angle:Sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* - } - - # Force-field parameters for 3-body (angle) interactions: - # - # Uangle(theta) = k*(theta-theta0)^2 - # - write_once("In Settings") { - # angle-type k theta0 - angle_coeff @angle:Backbone 30.00 114 - angle_coeff @angle:Sidechain 30.00 132 - } - - # 4-body interactions in this example are listed by atomType - # Rules for determining 4-body (dihedral) interactions by atom & bond type: - write_once("Data Dihedrals By Type") { - # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3 - @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* - @dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:* - } - - # The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is - # dihedral_coeff dihedralType K n d w(ignored) - - write_once("In Settings") { - dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0 - dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0 - } - - write_once("In Init") { - # -- Styles used in "ForceField" -- - # -- (Changing these styles will change the formulas above) -- - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style charmm - pair_style lj/cut 11.0 - } -} -\end{verbatim} -Any molecule that wants to access this information can use the -``inherits ForceField'' keyword. -\textit{(...as we did in the ``monomer.lt'' and ``polymer.lt'' files in theexample above. - Note: the ``import forcefield'' statement was also necessary because the - information is located in a separate file: ``forcefield.lt''.} -%\textit{(Note: You can also generate \textbf{improper} interactions -% %between any 4-atoms bonded together in a T-shaped topology -% the same way, using the ``write\_once("Impropers By Type")'' command. -% See appendix \ref{sec:nbody_by_type} for more details. -\textit{You can customize these ``By Type'' rules further - by altering the bond topology search rules and atom type symmetry. - See appendix \ref{sec:nbody_by_type_custom} for details.)} - - %\subsubsection*{\textit{(Advanced)} Order matters when sets overlap} - %Bonded-interactions are generated in the order they appear in the LT file. - %Interactions which are declared later may override the settings of - %interactions which appear earlier, such as in this example: - %\begin{verbatim} - % write_once("Data Angles By Type") { - % @angle:Backbone @atom:C* @atom:C* @atom:* @bond:* @bond:* - % @angle:Sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* - % } - %\end{verbatim} - % %Here the first line of this file creates a 3-body angle interaction - % %of type ``@angle:Backbone'' between \textit{every} triplet of bonded atoms - % %in the molecule whose first two atom types begin with the letter ``C''. - %The second line creates 3body interactions (of type ``@angle:Sidechain'') - %specifically between atoms of type ``@atom:CA'', ``@atom:CA'', and - %``@atom:R'', overriding any triplets of this type which appeared earlier. - - - -%\subsection*{\textit{(Advanced)} Mixing regular and ``By Type'' interactions} - -%If an LT file contains both ``Data Angles'' and ``Data Angles By Type'', -%then the interactions explicitly defined in the ``Angles'' section will -%always override the assignments made in ``Data Angles By Type''. -%The also applies to Dihedrals and Impropers. - - %\begin{verbatim} - %write("Data Angles") { - % $angle:1 @angle:CCCgeneral $atom:c1 $atom:c2 $atom:c3 - % $angle:2 @angle:CCCgeneral $atom:c1 $atom:c3 $atom:c4 - %} - %\end{verbatim} - - -\section{Arrays, slices, and coordinate transformations} -\label{sec:arrays} -Moltemplate supports 1-dimensional, and multi-dimensional arrays. -These can be used to create straight (or helical) polymers -sheets, tubes, tori. -They are also to fill solid 3-dimensional volumes -with molecules or atoms. -(See sections \ref{sec:coords_intro} and \ref{sec:multidimensional_arrays}.) - -Here we show an easier way to create the short polymer -shown in section \ref{sec:2beadPolymer}. -You can make 7 copies of the \textit{Monomer} molecule this way: -\begin{verbatim} - monomers = new Monomer[7] -\end{verbatim} -This creates 7 new \textit{Monomer} molecules (named -\mbox{\textit{monomers[0]}}, -\mbox{\textit{monomers[1]}}, -\mbox{\textit{monomers[2]}}, -\mbox{\textit{monomers[3]}}, ... -\mbox{\textit{monomers[6]}}). -Unfortunately, by default, the coordinates of each molecule are identical. -To prevent the atom coordinates from overlapping, you have several choices: - -\subsection{Transformations following brackets [] in a new statement} -\label{sec:arrays+xform} - After every square-bracket [] in a new command, -you can specify a list of transformations to apply. -For example, we could have generated atomic coordinates for the -the short polymer in section \ref{sec:2beadPolymer} -using this command: -\begin{verbatim} - monomers = new Monomer [7].rot(180, 1,0,0).move(3.2,0,0) -\end{verbatim} -This will create 7 molecules. -The coordinates of the first molecule \textit{monomers[0]} are will be unmodified. -However each successive molecule will have its coordinates cumulatively -modified by the commands ``rot(180, 1,0,0)'' followed by ``move(3.2,0,0)''. -\subsubsection*{optional: initial customizations (preceding [] brackets)} -\label{sec:xform+arrays+xform} -You can also make adjustments to the initial coordinates of the molecule -before it is copied, and before any of the array transformations are applied. -For example: -\begin{verbatim} - monomers = new Monomer.scale(1.5) [7].rot(180, 1,0,0).move(3.2,0,0) -\end{verbatim} -In this example, the ``scale(1.5)'' transformation is applied once to -enlarge every \textit{Monomer} object initially. -This will happen before any of the rotation and move commands -are applied to build the polymer -(so the 3.2 Angstrom spacings between each monomer will not be effected). - -\subsection{Transformations following instantiation} -\label{sec:xform_after_instance} -Alternately you apply transformations to a molecule -after they have been created (even if they are part of an array). -\begin{verbatim} - monomers = new Monomer [7] - - # Again, the first line creates the molecules named - # "monomers[0]", "monomers[1]", "monomers[2]", ... "monomers[6]". - # The following lines move them into position. - monomers[1].rot(180.0, 1,0,0).move(3.2,0,0) - monomers[2].rot(360.0, 1,0,0).move(6.4,0,0) - monomers[3].rot(540.0, 1,0,0).move(9.6,0,0) - monomers[4].rot(720.0, 1,0,0).move(12.8,0,0) - monomers[5].rot(900.0, 1,0,0).move(16.0,0,0) - monomers[6].rot(1080.0, 1,0,0).move(19.2,0,0) -\end{verbatim} - -\subsection{Transformation order (general case)} -\label{sec:xform_order} -A typical array of molecules might be instantiated this way: -\begin{verbatim} -mols = new Molecule.XFORMS1() [N].XFORMS2() -mols[*].XFORMS3() -\end{verbatim} -The list of transformations denoted by ``XFORMS1'' in this example -are applied to the molecule first. -Then the transformations in ``XFORMS2'' are then applied to each -copy of the molecule multiple times. -(For the molecule with index ``$i$'', named ``Molecule[$i$]'', -XFORMS2 will be applied $i$ times.) -Finally after all the molecules have been created, the list -of transformations in XFORMS3 will be applied. -For example, to create a ring of 10 polymers of radius 30.0, -centered at position (0,25,0), use this notation: -\begin{verbatim} -polymer_ring = new Polymer.move(0,30,0) [10].rot(36,1,0,0) - # After creating it, we can move the entire ring - # (These commands are applied last.) -polymer_ring[*].move(0,25,0) -\end{verbatim} - - -\subsection{Random arrays} -\label{sec:random_arrays} - -\begin{figure}[htbp] -\centering -\textbf{a)} -\includegraphics[height=1.2cm]{random_2bead.jpg} -\hspace{0.2cm} -\textbf{b)} -\includegraphics[height=0.75cm]{random_3bead.jpg} -\hspace{0.2cm} -\textbf{c)} -\includegraphics[width=8cm]{random_heteropolymer.jpg} -%\newline -%\vspace{10 mm} -%\newline -\caption{ -\label{fig:random_heteropolymer} -A random heteropolymer (\textbf{c}), -composed of of \textit{Monomer} and \textit{Monomer3} monomer subunits -(\textbf{a} and \textbf{b}) with (target) probabilities 0.6 and 0.4. -(However, due to random fluctuations, the actual ratio - in this case was 68\% and 32\%. - To avoid this problem, see section \ref{sec:random_exact}.) -} -\end{figure} -Arrays of random molecules can be generated using the -\mbox{\textit{new random() []}} syntax. For example, -below we define a random polymer composed of 50 -\textit{Monomer} and \textit{Monomer3} monomer subunits. -(See figure \ref{fig:random_heteropolymer}.) -\begin{verbatim} -RandPoly50 inherits ForceField { - # Make a chain of randomly chosen monomers: - - monomers = new random([Monomer, Monomer3], [0.6, 0.4], 123456) - [50].rot(180,1,0,0).move(2.95, 0, 0) - - # Now, link the monomers together this way: - write("Data Bonds") { - $bond:bb1 @bond:Backbone $atom:monomers[0]/ca $atom:monomers[1]/ca - $bond:bb2 @bond:Backbone $atom:monomers[1]/ca $atom:monomers[2]/ca - $bond:bb3 @bond:Backbone $atom:monomers[2]/ca $atom:monomers[3]/ca - $bond:bb4 @bond:Backbone $atom:monomers[3]/ca $atom:monomers[4]/ca -\end{verbatim} -$\quad \quad \quad \vdots $ -% : : : : -\begin{verbatim} - $bond:bb50 @bond:Backbone $atom:monomers[48]/ca $atom:monomers[49]/ca - } - #(Note: Both the "Monomer" and "Monomer3" subunits contain atoms - # named "$atom:ca". -} #RandPoly50 -\end{verbatim} -It is also possible to fill a 2 or 3-dimensional volume with -molecules randomly. This is discussed in section -\ref{sec:random_advanced}. - -%\textit{Note: To specify the exactly number of molecules of each type, -%you can also use this notation (discussed below).} -%\begin{verbatim} -% monomers = new random([Monomer, Monomer3], [30, 20], 123456) -% [50].rot(180,1,0,0).move(2.95, 0, 0) -%\end{verbatim} - - -The \mbox{\textit{new random()}} function takes 2 or 3 arguments: -a list of molecule types -(\mbox{\textit{Monomer}} and \mbox{\textit{Monomer3}} in this example), -and a list of probabilities (\textit{0.6} and \textit{0.4}) -both enclosed in square-brackets []. - -\subsubsection{Random arrays with exact molecule type counts} -\label{sec:random_exact} -Recall that we requested that 60\% of the molecules be of type -``Monomer'' and 40\% type ``Monomer3'' (corresponding to 30 and 20, respectively). -However, the resulting polymer (shown in figure \ref{fig:random_heteropolymer}) -contains 34 ``Monomer'' and 16 ``Monomer3'' monomers (68\% and 34\%, respectively). -This is because each time a monomer is created, a random number is generated -to decide which type of monomer will be created. -There is no guarantee that the total final fraction of monomers will -match the target probabilities exactly (60\% and 40\%, respectively). -To specify the number of molecule types precisely, you can replace -the list of probabilities ``[0.6,0.4]'' -with a list of integers ``[30,20]''. -\begin{verbatim} - monomers = new random([Monomer, Monomer3], [30, 20], 123456) - [50].rot(180,1,0,0).move(2.95, 0, 0) -\end{verbatim} -This will create exactly 30 ``Monomer'' and 20 ``Monomer3'' monomers. -(You can do this with multidimensional arrays as well. -See section \ref{sec:random_multidim_exact}.) -%(In both case, the sum of the molecule type counts (30,20) must match the -%number of molecules in the array being created.) - - -\subsubsection*{Details regarding the \textit{new random} command:} - -\textit{Note:} You can tell moltemplate to customize the bond-types and - angles, depending on the (types of) monomers are connected - by each bond. The ``random\_heteropolymer'' example - downloadable at \url{www.moltemplate.org} demonstrates - how to do this. - -\textit{Note:} -Although this example, there are only two monomer types -(``Monomer'' and ``Monomer3''), there is no limit to the number -of molecule types which appear in these lists (eg ``[Monomer, Monomer3, 4bead],[0.2,0.3,0.2]'') - -\textit{Note:} -An optional random-seed argument can also be included. -(For example the \mbox{\textit{``123456''}} shown above. - If you omit this number, then you will get different - results each time you run moltemplate.) - -\textit{Note:} -These lists can also contain vacancies/blanks. -See section \ref{sec:random_vacancies}.) - -\textit{Note:} -Once a molecule containing random monomers is defined, -(\mbox{\textit{``RandPoly50''}} in this example), each copy of that molecule -(created using the \textit{new} command) is identical. - -\subsubsection*{Optional: Customizing molecule positions - in a \textit{random()} array} -You can customize the position of each type of molecule in the array, -before the array is constructed. -To do this, you can add additional movement commands after -each molecule's type name in the list (eg ``Monomer'' and ``Monomer3''): -\begin{verbatim} - monomers = new random([Monomer.move(0,0.01,0), - Monomer3.move(0,-0.01,0)], - [30,20], - 123456) - [50].rot(180,1,0,0).move(2.95, 0, 0) -\end{verbatim} -The \mbox{\textit{.move(0,0.01,0)}} and \mbox{\textit{.move(0,-0.01,0)}} -suffixes moves these monomers closer or further away from the -polymer axis (the x axis in this example). -This is not restricted to \mbox{\textit{.move()}} commands. -(You can also use \mbox{\textit{.rot()}}, and \mbox{\textit{.scale()}} -commands as well.) -These moves will be applied (in order from left to right), \textit{before} -any of the \mbox{\textit{.move()}} and \mbox{\textit{.rot()}} -commands appearing later (following ``[50]'') are carried out. - - - - -\subsection{[*] and [i-j] slice notation} -\label{sec:array_wildcards_intro} -You can move the entire array of molecules using ``[*]'' notation: -\begin{verbatim} - monomers[*].move(0,0,40) -\end{verbatim} -(Note that ``monomers.move(0,0,40)'' does not work. - You must include the ``[*]''.) -You can also use range limits to move only some of the monomers: -\begin{verbatim} - monomers[2-4].move(0,0,40) -\end{verbatim} -This will move only the third, fourth, and fifth monomers. -If you are more familiar with python's slice notation, you can -accomplish the same thing using: -\begin{verbatim} - monomers[2:5].move(0,0,40) -\end{verbatim} -(In this case, the second integer (eg ``5'') is interpreted as a - strict upper bound.) - -(If these customizations - are not enough for your needs, you can also always load atom -coordinates from an external PDB or XYZ file. -Such files can be generated by PACKMOL, -or a variety of advanced graphical molecular modeling programs. -For complex systems, this may be the best choice.) - - - - -\subsubsection{Building arrays one interval at a time (using slice notation)} - -For a more complicated example, you can build polymers using slice notation. -The example below demonstrates how to build a polymer, -specifying which part is random, and and which part is not: - -\begin{verbatim} - monomers[0] = new Monomer3 - monomers[1-48] = new random([Monomer, Monomer3], [30, 18], 123456) - [48].rot(180,1,0,0).move(2.95, 0, 0) - monomers[49] = new Monomer3 - # It's a good idea to move these monomers to keep them from overlapping - monomers[0].rotate(180,1,0,0) - monomers[1-48].move(2.95,0,0) - monomers[49].move(144.55,0,0) #(note: 144.55=49*2.95) -\end{verbatim} -In this example, we insure that monomers[0] and monomers[49] are both -of type ``Monomer3'' -(while keeping the total number of ``Monomer'' and ``Monomer3'' monomers at - 30 and 20, respectively). - -\textit{(Note: You can replace ``monomers[1-48]'' with -``monomers[1:49]'', or ``monomers[1*48]'', if you prefer that syntax style. -You can build multidimensional arrays using slice notation as well, for example -``molecules[3][10-19][4-6] = new Molecule[10][3]'')} - - - -\subsection{Multidimensional arrays} -\label{sec:multidimensional_arrays} -The same techniques work with multidimensional arrays. -Coordinate transformations can be applied to each layer -in a multi-dimensional array. -For example, to create a cubic lattice of 3x3x3 polymers: -you would use this syntax: -\begin{verbatim} -molecules = new Polymer [3].move(30.0, 0, 0) - [3].move(0, 30.0, 0) - [3].move(0, 0, 30.0) -\end{verbatim} -(Similar commands can be used with rotations to generate objects -with cylindrical, helical, conical, or toroidal symmetry.) - -\subsection{Customizing individual rows, columns, or layers} -Similarly, you can customize the position of individual polymers, -or layers or columns using the methods above: -\begin{verbatim} -molecules[1][*][*].move(0,20,0) -molecules[*][1][*].move(0,0,20) -molecules[*][*][1].move(20,0,0) -\end{verbatim} -See figure \ref{fig:2bead_polymer}c) -\textit{(You can also use slice notation, - eg ``molecules[1][0-2][0-1].move(20,0,0)'')} - -You can delete part of an array and replace it with something else -(eg \textit{``Lipid''}) -using slice notation: -\begin{verbatim} -delete molecules[0-1][1][1-2] # (shorthand for delete molecules[0][1][1] - # delete molecules[0][1][2] - # delete molecules[1][1][1] - # delete molecules[1][1][2]) - -# Now replace the array elements we deleted: -molecules[0-1][1][1-2] = new Lipid [2].move(30, 0.0, 0.0) - [2].move(0.0, 0.0, 30.0) - -# ...and move them back to the location of the vacancies we created -molecules[0-1][1][1-2].move(0, 30.0, 30.0) -\end{verbatim} -\textit{The word ``Lipid'' in this example is not important. - It is the name of some other molecule type.} - - -\subsection{Creating random mixtures using multidimensional arrays} -\label{sec:random_advanced} -You can use \mbox{\textit{``new random()''}} to fill space with -a random mixture of molecules. The following 2-dimensional example -creates a lipid bilayer (shown in figure \ref{fig:random_bilayer}) -composed of an equal mixture of -DPPC and DLPC lipids. (...Whose definition we omit here. -See the online examples for details.) -\begin{verbatim} -import "lipids" # define DPPC & DLPC -lipids = new random([DPPC,DLPC], [0.5,0.5], 123) # "123"=random_seed - [19].move(7.5, 0, 0) # lattice spacing 7.5 - [22].move(3.75, 6.49519, 0) # hexagonal lattice - [2].rot(180, 1, 0, 0) # 2 monolayers -\end{verbatim} -\begin{figure}[htbp] -\centering -\textbf{a)} -\includegraphics[width=5cm]{lipid_bilayer_mixture.jpg} -\hspace{0.5cm} -\textbf{b)} -\includegraphics[width=5cm]{lipid_bilayer_vacancies.jpg} -%\newline -%\vspace{10 mm} -%\newline -\caption{ -\label{fig:random_bilayer} -A lipid bilayer membrane composed of a random equal mixture of -two different lipid types in a 1:1 ratio. -(See section \ref{sec:random_advanced}.) -In \textbf{b)} one of the molecule types was left blank -leaving vacancies behind. -(See section \ref{sec:random_vacancies}.) -} -\end{figure} -\subsection{Inserting random vacancies} -\label{sec:random_vacancies} -The list of molecule types passed to the \mbox{\textit{random()}} function -may contain blanks. In the next example, 30\% of the lipids are missing: -\begin{verbatim} -lipids = new random([DPPC, ,DLPC], [0.35,0.3,0.35], 123) # 2nd element is blank - [19].move(7.5, 0, 0) - [22].move(3.75, 6.49519, 0) - [2].rot(180, 1, 0, 0) -\end{verbatim} -The results are shown in figure \ref{fig:random_bilayer}b). -\textit{(Note: When this happens, the array will contain missing elements. - Any attempt to access the atoms inside these missing molecules will - generate an error message, - however moving or deleting array entries - using [*] or [i-j] notation should be safe.)} - -\subsubsection{Random multidimensional arrays with exact type counts} -\label{sec:random_multidim_exact} -Due to random fluctuations the number of DPPC and DLPC lipids created -may not equal exactly 0.35 $\times$ of the number of entries in the array, - -Alternately, you can specify the exact number of DPPC and DLPC molecules -you desire (as opposed to a list of probabilities). -To do this, replace the list of probabilities with integers: -\begin{verbatim} -lipids = new random([DPPC, ,DLPC], [293,250,293], 123) - [19].move(7.5, 0, 0) - [22].move(3.75, 6.49519, 0) - [2].rot(180, 1, 0, 0) -\end{verbatim} -This will generate exactly 293 DPPC and DLPC molecules -(and 250 \textit{blank} entries, -since the second molecule type was unspecified). -The sum (ie 293+250+293) must equal the number of entries in the -array you are creating (ie 19x22x2). - -\subsection{Cutting rectangular holes using \textbf{delete}} -\label{sec:delete_holes} -The delete command can be used to cut large holes in -1, 2, and 3-dimensional objects. -For example, consider a simple 3-dimensional 12x12x12 cube of molecules. -(For simplicity, each ``molecule'' in this example contains only one atom. - These atoms appear as blue spheres in figure \ref{fig:delete_holes}.) -\begin{verbatim} -molecules = new OneAtomMolecule [12].move(3.0,0,0) - [12].move(0,3.0,0) - [12].move(0,0,3.0) -\end{verbatim} -Then, we cut out some rectangular vacancies: - %The first two commands below delete two layers of molecules - %near the top and bottom of the cube. - %The last command deletes a rectangular box of molecules near the center. -\begin{verbatim} -delete molecules[*][*][2] -delete molecules[*][*][8] -delete molecules[6-7][0-8][5-6] -\end{verbatim} -The result of these operations is shown in figure -\ref{fig:delete_holes}. -\textit{(Note: You may move or delete previously deleted array elements - more than once, and/or deleting overlapping rectangular regions - without error.)} - -\begin{figure}[htbp] -\centering -\includegraphics[width=4.0cm]{delete_holes1.jpg} -\caption{ -\label{fig:delete_holes} -Rectangular holes can be carved out of an array of molecules -(represented here by blue spheres) -using the ``delete'' command. Three delete commands were used to -remove the two planar regions and the rectangular hole in the center. -} -\end{figure} - - - - - - -\section{Customizing molecule position and topology} -\label{sec:custom_xform} -By default, each copy of a molecule created using the \textit{new} -command is identical. This need not be the case. - -As discussed in section \ref{sec:xform_after_instance}, -individual molecules which were recently created -can be moved, rotated, and scaled. -You can also overwrite or delete individual atoms, -bonds, and other interactions within a molecule, or their subunits. -(See sections -\ref{sec:delete_atoms_bonds}, -\ref{sec:custom_atom}, and \ref{sec:adding_atoms_bonds}.) -You make any of these modifications to \textit{some} copies -of the molecule without effecting other copies. -Furthermore, if those molecules are compound objects -(if they contain individual molecular subunits within them), -then you can rearrange the positions of their subunits as well. -And all of this can be done from anywhere else in the LT file. - %\textit{(The notation in section \ref{sec:paths} explains - % how to navigate the object hierarchy.)} - -For example, suppose we used the ``Polymer'' molecule we defined above -to create a larger, more complicated ``MolecularComplex'' molecule. -\begin{verbatim} -MolecularComplex { - polymers[0] = new Polymer - polymers[1] = new Polymer.rot(180,1,0,0).move(0, 12.4, 0) -} -mol_complex = new MolecularComplex -\end{verbatim} -The \textit{MolecularComplex} molecule is shown in figure \ref{fig:mol_complex}a). -\textit{Optional: If you want all the atoms in a ``MolecularComplex'' to share the same molecule-ID, -then define ``MolecularComplex'' this way:} -\begin{verbatim} -MolecularComplex inherits ForceField { - create_var { $mol } - polymers[0] = new Polymer - polymers[1] = new Polymer.rot(180,1,0,0).move(0, 12.4, 0) -} -\end{verbatim} -\textit{For this to work, you must also delete the - \mbox{\textit{``create\_var \{\$mol:.\}''}} line from - the definition of the Polymer molecule. See section \ref{sec:2bead}.} - - -We can subsquently customize the position of the 3rd monomer (``monomers[2]'') -of the second polymer (``polymers[1]''), this way: -\begin{verbatim} -mol_complex/polymers[1]/monomers[2].move(0,0.2,0.6) -\end{verbatim} - -This does not effect the position of -\textit{monomers[2]} in \textit{polymers[0]}. -(or in any other \textit{``Polymer''} or -\textit{``MolecularComplex''} molecule.) -If you want to do the same thing for both polymers, -you could use a wildcard character ``*'' -\begin{verbatim} -mol_complex/polymers[*]/res[2].move(0,0.2,0.6) -\end{verbatim} -If you want to move both polymers, you can use: -\begin{verbatim} -mol_complex/polymers[*].move(0,0.2,0.6) -\end{verbatim} -you could use a wildcard character ``*'' -(You can also use ranged (slice) notation, such as ``polymers[0-1]'', - as an alternative to ``polymers[*]''. -See section \ref{sec:array_wildcards_intro}. - -To make changes that apply to every subsequently created \textit{``Polymer''} -or \textit{``MolecularComplex''} molecule, -see section \ref{sec:molecule_customization}.) - - -\subsection{Customizing individual atom locations} -\label{sec:custom_atom} -The ``move'' or ``rot'' commands can not be used to control the positions -of \textit{individual atoms}. -Instead simply overwrite their coordinates this way: -%$atom:mol_complex/polymers[0]/res[2]/CA $mol:mol_complex/polymers[1] @atom:R 0 6.4 8.0 0 -\begin{verbatim} -write("Data Atoms") { - $atom:mol_complex/polymers[0]/res[2]/ca $mol:... @atom:R 0 6.4 8.2 0.6 -} -\end{verbatim} - -\subsection{Adding bonds and angles to individual molecules} -\label{sec:adding_atoms_bonds} -Adding additional bonds within a molecule can be accomplished -by writing additional lines of text to the ``Data Bonds'' section. -(This is what we did when we added bonds between monomers to create a polymer - in section \ref{sec:2beadPolymer}.) -Again, bonds and atom names must be referred to by their \textit{full} names. -Bonds and bonded interactions can be deleted using the ``delete'' command. -(See section \ref{sec:delete}.) - - -\subsection{The \textbf{delete} command} -\label{sec:delete} - -\subsubsection{Deleting molecules or molecular subunits} -Molecules can be further customized by deleting -individual atoms, bonds, bonded-interactions, and entire subunits. -We can \textbf{delete} the 3rd monomer of the second polymer, -use the ``delete'' command: -\begin{verbatim} -delete mol_complex/polymers[1]/res[2] -\end{verbatim} - -\subsubsection{Deleting atoms, bonds, angles, dihedrals, and impropers} -\label{sec:delete_atoms_bonds} -Individual atoms or bonds can be deleted in a similar way: -\begin{verbatim} -delete mol_complex/polymers[1]/res[3]/ca #<-- deletes the "ca" atom -delete mol_complex/polymers[1]/res[4]/cr #<-- deletes the "cr" bond -\end{verbatim} -Whenever an atom or a molecule is deleted, the bonds, angles, dihedrals, -and improper interactions involving those atoms are deleted as well. -\textit{Note: You must omit the ``\$'' character when deleting atoms, -bonds, or angles, as we did in the two lines above).} - - - %\textit{(In fact, any lines of text in any ``write()'' statement - %containing references to deleted atoms are omitted. - -When a bond is deleted, any angular, dihedral, or improper -interactions which were \textit{automatically} -generated by moltemplate are removed as well. -(However other bonded interactions explicitly listed by the user in their -``Data Angles'', ``Data Dihedrals'', or ``Data Impropers'' sections -are not removed. These need to be deleted manually.) - -Multiple molecules can moved or deleted in a single command. For example, -the following command deletes the third, fourth, and fifth monomers from -both polymers[0] and polymers[1]: -\begin{verbatim} -delete mol_complex/polymers[*]/res[2-4] -\end{verbatim} -See section \ref{sec:array_wildcards_intro} for an -explanation of ranged (``[2-4]'') array notation, -and wildcard characters (``*''). - -\textit{Minor bug notice: -Deleting atoms or molecules may cause -inaccuracies in the \$atoms, \$bonds, \$angles, \$dihedrals, and \$impropers -sections of the ``ttree\_assignments.txt'' file. -(If this is a problem, please email me. -Andrew 2014-12-09.) -Fortunately, this should not harm the resulting LAMMPS data files or input -scripts generated by moltemplate. They should still work with LAMMPS.} - -\textit{WARNING: The \textbf{delete} feature is experimental. -There have been a few bugs in the \textbf{delete} command, but by 2014-12-09 -these should be fixed. Please report any problems you find. -As always, be sure to visualize your structures -to make sure they look reasonable. -(...by running moltemplate.sh using the - ``-vmd'' command line option, for example. - See sections \ref{sec:vmd_topotools}, \ref{sec:vmd_advanced} for details.)} -%\textit{\textbf{BUG Warning:} -%As of 2014-4-02, delete does not always work -%when the deleted molecule is both bonded to other molecules, -%and when it contains sub-molecules of it's own. -%The temporary work-around is simply to avoid connecting bonds to any molecule -%which you plan to delete later. I plan to fix this bug eventually. -%} - - - - %\subsubsection*{The context() modifier.} - %\textit{THIS FEATURE DOES NOT WORK YET AS OF 2012-5} - %By default, this transformations is applied relative - %to the coordinate system in which the command was given. - %In other words, this command will move the third - %monomer of polymers[1] in the +Y direction - %regardless of the direction that the molecule ``res[2]'' is facing. - %Alternately, if we want to apply this transformation - %in polymers[1]'s local coordinate system, - %we would use the context(polymers[1]) command: - %\begin{verbatim} - %mol_complex/polymers[1]/res[2].context(polymers[1]).move(0,1,0) - %\end{verbatim} - - -%\subsubsection*{Examples using center-of-mass coordinate transformations} -%\textit{WARNING: experimental feature 2012-3-31} -% -%You can also center a molecule around it's center-of-mass using ``movecm()'', -%rotate it, and then move it this way: -%\begin{verbatim} -%re6s = new Monomer.movecm(0,0,0).rot(180.0, 1,0,0).move(14.2, 0, 0) -%\end{verbatim} -%By default all rotations are about the origin, not the center-of-mass. -%You can also rotate a molecule around it's center-of-mass using ``rotcm()'' -%(without centering it first), and them move the molecule this way: -%\begin{verbatim} -%res6 = new Monomer.rotcm(180.0, 1,0,0).move(14.2, 0, 0) -%\end{verbatim} - - -\subsection{Customizing molecule \textit{types}} -\label{sec:molecule_customization} -You can create modified versions of existing molecule \textit{types}, -without having to redefine the entire molecule. For example: -\begin{verbatim} -MolecularComplex0 = MolecularComplex.move(-9.6,-6.2, 0).scale(0.3125) -\end{verbatim} -or equivalently: -\begin{verbatim} -MolecularComplex0 = MolecularComplex -MolecularComplex0.move(-9.6,-6.2, 0).scale(0.3125) -\end{verbatim} -This creates a new type of molecule named ``MolecularComplex0'' whose -coordinates have been centered and rescaled. -(Note that the ``scale()'' command only effects the atomic coordinates. -(You will have to override earlier force field settings, -such as atomic radii and bond-lengths in order for this to work properly.) -If we want to make additional customizations -(such as adding atoms, bonds, or molecular subunits), we could use this syntax: -\begin{verbatim} -MolecularComplex0 = MolecularComplex - -# Add some new atoms connecting the two polymers in the mol_complex - -MolecularComplex0 inherits ForceField { - write("Data Atoms") { - $atom:t1 $mol:. @atom:CA 0.0 23.0 0.0 0.0 - $atom:t2 $mol:. @atom:CA 0.0 24.7 4.0 0.0 - $atom:t3 $mol:. @atom:CA 0.0 24.7 8.4 0.0 - $atom:t4 $mol:. @atom:CA 0.0 23.0 12.4 0.0 - } - write("Data Bonds") { - $bond:b1 @bond:Backbone $atom:polymers[0]/res7/CA $atom:t1 - $bond:b2 @bond:Backbone $atom:t1 $atom:t2 - $bond:b3 @bond:Backbone $atom:t2 $atom:t3 - $bond:b4 @bond:Backbone $atom:t3 $atom:t4 - $bond:b5 @bond:Backbone $atom:t4 $atom:polymers[1]/res7/ca - } -} - -# Center and rescale the atoms in all "MolecularComplex0" -MolecularComplex0.move(-9.6,-6.2, 0).scale(0.3125) -\end{verbatim} -The result of these modifications is shown in figure \ref{fig:mol_complex}b). -\begin{figure}[htbp] -\centering -\textbf{a)} -\includegraphics[height=3cm]{mol_complex_LR.jpg} -\hspace{1cm} -\textbf{b)} -\includegraphics[height=3cm]{mol_complex+mol_complex0_transparent_LR.jpg} -%\newline -%\vspace{10 mm} -%\newline -\caption{ -\label{fig:mol_complex} -\textbf{a)} -The ``MolecularComplex'' molecule. This is a contrived example consisting of -two ``Polymers''. See section \ref{sec:2beadPolymer} -\textbf{b)} -A customized version of the ``MolecularComplex'' molecule. -(The original ``MolecularComplex'' is shown faded in the background for comparison.) -} -\end{figure} - - %\textit{Note1: Coordinate transformations applied to entire - %molecule types are an experimental feature as of 2013-4-07.) - %SINCE THEN THIS FEATURE HAS BEEN TESTED. IT SEEMS TO WORK. - - -\textit{Note: These coordinate transformations will be -applied \textbf{after} the molecule is constructed. -(If you add atoms to the molecule, these will be added before -the coordinate transformations are applied, -even if you issue the command later.) -Consequently, to make things clear, -I recommend placing the coordinate transforms applied to -an entire molecule type \textbf{after} all of its internal details -(bonds, atoms, subunits) have been declared, as we did here.} - -\subsubsection*{\textit{(Advanced)} Inheritance} -\label{sec:inheritance_intro} -The \textit{MolecularComplex0} molecule is a type of \textit{MolecularComplex} molecule. -For those who are familiar with programming, -relationships like this are analogous to the relationship -between parent and child objects in an object-oriented programming language. - %What we have done is equivalent to saying that - %\textit{MolecularComplex0} inherits from \textit{MolecularComplex}. -More general kinds of inheritance are supported by moltemplate -and are discussed in section \ref{sec:inheritance}. - -\subsubsection*{\textit{(Advanced)} Multiple Inheritance} -If we wanted, we could have created a new molecule type -(like \textit{``MolecularComplex0''}) -which includes atom types and features from -\textit{multiple} different types of molecules. -Section \ref{sec:inheritance} mentions one way to do this -and section \ref{sec:inheritance_vs_object_composition} -discusses alternate approaches. - - - - - - - - -\section*{Advanced moltemplate usage} - - - -\section{Portability: Using \textit{LT files} for force-field storage} -\label{sec:spce_example_robust} -The ``.LT'' format is a flexible file format -for storing force field parameters in LAMMPS. -If you want to share your ``.LT'' file with others, it's -not safe to assume that all interactions use the same standard formula. - -\subsection{Mixing molecule types} -LAMMPS has the ability to combine molecules using multiple different -force-field styles together using. - %Atoms of one type may interact with - %each other using inexpensive Lennard-Jones potentials. - %Other atoms in the same simulation - %may interact using tabulated potentials, - %orientation-dependent ellipsoidal potentials, - %or even more complex 3-body forces (for example). - %Each of these different force-fields is calculated - %using code from different source files. - %LAMMPS is popular among users who add - %their own custom source files. -In section \ref{sec:spce_example}, -we provided an example of an SPCE water molecule model. -This example was simple to understand. -However, as written, it would be impossible to combine this definition of water -with other molecules which don't share the same simple bond or angle styles. -For example, we used harmonic restoring forces to preserve the water angle -at $109.47^\circ$, but other users may want to mix this SPCE water with a small -number of molecules which use a more complicated angular potential formula, -or tabular angle potentials. -Using the ``hybrid'' keyword, you can avoid this limitation. - %being limited to one particular - %formula to describe all of the bonds, angles, dihedrals - %(and pair and improper) interactions. -A more robust example is included below. - -\begin{verbatim} -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - # AtomID MolID("."=this) AtomType charge coordX coordY coordZ - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - # atom-type Mass - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - # -- Forces between atoms (non-bonded) -- - - # atomTypeI atomTypeJ pair-style-name parameter-list - write("In Settings") { - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - } - - # -- Forces between atoms (bonded) -- - - # bond-id bond-type atom-id1 atom-id2 - write("Data Bonds") { - $bond:oh1 @bond:OH $atom:O $atom:H1 - $bond:oh2 @bond:OH $atom:O $atom:H2 - } - - # bond-type bond-style-name parameter-list - write("In Settings") { - bond_coeff @bond:OH harmonic 200.0 1.0 - } - - # angle-id angle-type atom-id1 atom-id2 atom-id3 - write("Data Angles") { - $angle:hoh @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - # angle-type angle-style-name parameter-list - write("In Settings) { - angle_coeff @angle:HOH harmonic 200.0 109.47 - } - - # miscellaneous - write_once("In Settings") { - group spce type @atom:O @atom:H - fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fSHAKE during minimization.) - } - -} # SPCE -\end{verbatim} -There are two differences between this molecule definition -and the ``spce\_simple.lt'' example from section -\ref{sec:spce_example}: - -\subsubsection*{Hybrid force field styles} - %Each one of these ``\_style'' commands above contains the - %``hybrid'' keyword, and followed by a single force-field style - %(such as ``harmonic'', or ``lj/charmm/coul/long''). -To experienced LAMMPS users, it may seem strange -that in this example that we have chosen ``hybrid'' -styles followed by only one force-field style (``harmonic''). - %This is due to a quirk in the way LAMMPS reads input script files: - %We do this so that we later have the option to customize - %the force field style for every - %pair\_coeff, - %bond\_coeff, - %angle\_coeff, - %dihedral\_coeff, - %and improper\_coeff command. - %This syntax is only allowed when using ``hybrid'' styles. - %It's nice to have the option to be able to - %customize force-field style after every interaction. - %Again, we don't need to do that if we are only simulating water, - %it might be necessary if we are combining SPCE water with other - %molecule types which use different styles. -However this will make your molecule easier to share with others. -When other people use your LT file, they can override these -styles as explained in section \ref{sec:overriding_styles}. - -%\subsection{Include a default style:} -%LAMMPS requires users to include -%``atom\_style'',``bond\_style'', ``angle\_style'' -%commands in the ``Init'' section -%(which is part of the LAMMPS input script). -%We did this at the beginning of the definition of the ``SPCE'' molecule. -%The bond and angle styles may clash with the force-field styles -%used by other molecules we might want to interact with. -%Presumably the final list of styles will be specified later on by the users -%who include our ``spce.lt'' molecular file into their simulations, -%overriding our settings. -%However it's always a good idea to provide a list of \textit{default styles} -%just in case they don't. - -%\subsubsection*{Splitting molecule definitions into multiple files.} -%Alternately, we could eliminate the ``In Init'' section from our -%``spce.lt'' file and create another LT file containing the following -%additional text: -% %# -- All settings below are optional and can be overridden later.-- -%\begin{verbatim} -%# file "spce_defaultstyles.lt" -%SPCE { # <-- Append additional content to the "SPCE" molecule -% write_once("In Init") { -% # -- Default styles (for solo "SPCE" water) -- -% units real -% atom_style full -% pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 -% bond_style hybrid harmonic -% angle_style hybrid harmonic -% kspace_style pppm 0.0001 -% pair_modify mix arithmetic -% } -%} -%\end{verbatim} -%\textit{ -%(Note that additional ``SPCE \{...\}'' wrapper -%merely appends additional content -%to the ``SPCE'' molecule defined in ``spce.lt''. -%This does not overwrite SPCE.) -%} -%Splitting up a molecule into multiple files is usually -%not necessary, especially for small molecules. - - - %(We note that it is necessary to include the ``hybrid'' keyword in the - %``pair\_style'' and ``bond\_style'' commands because this changes the syntax - %of the ``pair\_coeffs'', ``bond\_coeffs'', and other ``coeffs'' commands.) - - - -\subsection{Combining molecules with different force field styles} -\label{sec:overriding_styles} -\textit{Later on}, if a user wants to combine the SPCE water molecule -with another molecule which uses a tabular pair\_style (for example), -they would have to specify the complete hybrid pair\_style in the -``Init'' section of their LT file. For example: -\begin{verbatim} -import "spce.lt" -import "other_molecule.lt" - -write_once("In Init") { - pair_style hybrid lj/charmm/coul/long 9 10 10 table spline 1000 -} -\end{verbatim} -Note: By placing the ``write\_once("In Init")\{ \}'' statement -\textit{after} ``import "spce.lt"'', this insures that -the pair\_style commands issued here will override the -pair\_style commands issued earlier ``spce.lt''. -% bond_style hybrid harmonic nonlinear -% angle_style hybrid harmonic cosine/periodic -This allows moltemplate users users to combine their molecules -``spce.lt'' file shown here -with other template files without modification -(assuming the atom styles match). - - -\subsubsection*{Warning: Force-field parameters belong in ``In Settings'', not ``Data''} - -LAMMPS allows users to store force-field parameters (``Coeffs'') in two places: -a DATA file, \textit{or} an INPUT script. -Similarly, moltemplate technicaly allows you to store these parameters in -in the ``Data'' sections of your .LT file: -\begin{list}{} -\item write\_once("Data Pair Coeffs") -\item write\_once("Data Bond Coeffs") -\item write\_once("Data Angle Coeffs") -\item write\_once("Data Dihedral Coeffs") -\item write\_once("Data Improper Coeffs") -\item -\end{list} - -\textit{However, for portability reasons, this is discouraged.} -Instead, declare your force field parameters -as we do in this manual, -using the corresponding input script commands. -(For example, ``pair\_coeff'', ``bond\_coeff'', ``angle\_coeff'', - ``dihedral\_coeff'', and ``improper\_coeff''. -As in the examples, all of these commands belong in the -``write\_once("In Settings")'' sections of your .LT files.) - - -\subsection{Nesting} -\label{sec:nesting} -Molecule names such as ``Solvent'' (or even ``Water'') -are short and easy to type, but are vague and are not portable. -If you use common, generic molecule names, you will not be able -to combine your molecule templates with templates written -by others (without carefully checking for naming conflicts). -LT files were meant to be used for storing -and exchanging libraries of different molecule types. - -Suppose, for example, that you want to run a simulation consisting of -different molecule types, each of which belong to different LT files. -Suppose two of the LT files both happen to contain definitions for -``Water''. -Moltemplate does not detect these name clashes automatically -and instead attempts to merge the two versions of ``Water'' together, -(most likely creating a molecule with 6 atoms instead of 3). -This is presumably not what you want. - -As the number of molecule types grows, -the possibility of naming clashes increases. -As the behavior of the same molecule can be approximated -using many different force fields, -one has to be careful to avoid clashing molecule names. - -To alleviate the problem, you can ``nest'' your -molecules inside the definition of other molecules or -namespace objects. -This reduces the scope in which your molecule is defined. -See section \ref{sec:butane} for an example. - - -\subsection{A simple force-field example} -Force-field parameters can be shared by groups of related molecules. -In the example below, we create an object named ``TraPPE''. -Later we use it to define a new molecule named ``Cyclopentane''. - -The following example defines a coarse-grained (united-atom) -version of a ``cyclopentane'' molecule. (Hydrogen atoms have been omitted.) -In this example, only the atom types (and positions) and the bonds -connecting them need to be specified. -The interactions between them are determined automatically -by the settings in the force-field file ``trappe1998.lt''. -\begin{verbatim} -import "trappe1998.lt" - -cyclopentane { - - # AtomID MolID('.'=this) AtomType charge coordX coordY coordZ - write("Data Atoms") { - $atom:c1 $mol:. @atom:TraPPE/CH2 0.0 0.0000 0.000000000 1.0000000 - $atom:c2 $mol:. @atom:TraPPE/CH2 0.0 0.0000 0.951056516 0.3090170 - $atom:c3 $mol:. @atom:TraPPE/CH2 0.0 0.0000 0.587785252 -0.809017 - $atom:c4 $mol:. @atom:TraPPE/CH2 0.0 0.0000 -0.587785252 -0.809017 - $atom:c5 $mol:. @atom:TraPPE/CH2 0.0 0.0000 -0.951056516 0.3090170 - } - - write("Data Bonds") { - $bond:bond1 @bond:TraPPE/CC $atom:c1 $atom:c2 - $bond:bond2 @bond:TraPPE/CC $atom:c2 $atom:c3 - $bond:bond3 @bond:TraPPE/CC $atom:c3 $atom:c4 - $bond:bond4 @bond:TraPPE/CC $atom:c4 $atom:c5 - $bond:bond5 @bond:TraPPE/CC $atom:c5 $atom:c1 - } -} -\end{verbatim} -(The ``TraPPE/'' is explained below.) -We can create copies of this molecule in the same way we did with SPCE: -\begin{verbatim} -# A cubic lattice of 125 cyclopentane molecules (12-angstrom spacing) -mols = new Cyclopentane [5].move(0,0,12) [5].move(0,12,0) [5].move(12,0,0) -\end{verbatim} -Unlike the SPCE example, we don't have to specify all of the interactions -between these atoms because the atom and bond types (CH2, CC). -match the type-names defined in the ``trappe1998.lt'' file. -This file contains a collection of atom types and -force-field parameters for coarse-grained hydrocarbon chains. -(See \cite{TraPPE} for details.) -This way, the ``CH2'' atoms in cyclopentane will interact with, -and behave identically to any ``CH2'' atom from any other molecule -which uses the TraPPE force field. -(The same is true for other atom types, and interaction-types - which are specific to ``TraPPE'', such as -``@atom:TraPPE/CH3'', ``@bond:TraPPE/CC'', etc... - %\textit{Note:} By default, all variables are \textit{local} variables. -Another molecule which uses the TraPPE force field is discussed -later in section \ref{sec:butane}.) -The important parts of the ``trappe1998.lt'' file are shown below: -\subsubsection{Namespace example} -\label{sec:trappe} -\begin{verbatim} -# -- file "trappe1998.lt" -- - -TraPPE { - write_once("Data Masses") { - @atom:CH2 14.1707 - @atom:CH3 15.2507 - } - write_once("In Settings") { - bond_coeff @bond:CC harmonic 120.0 1.54 - angle_coeff @angle:CCC harmonic 62.0022 114 - dihedral_coeff @dihedral:CCCC opls 1.411036 -0.271016 3.145034 0.0 - pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95 - pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75 - # (Interactions between different atom types use mixing rules.) - # (Hybrid styles were used for portability.) - } - write_once("Data Angles By Type") { - @angle:CCC @atom:C* @atom:C* @atom:C* @bond:CC @bond:CC - } - write_once("Data Dihedrals By Type") { - @dihedral:CCCC @atom:C* @atom:C* @atom:C* @atom:C* @bond:CC @bond:CC @bond:CC - } -} -\end{verbatim} -In addition to the atom-type names and masses, -this file stores the force-field parameters (coeffs) for the -interactions between them. - -\subsubsection*{Bonded interactions \textit{by type}} -Again, the ``Data Angles By Type'' and ``Data Dihedrals By Type'' sections -tell moltemplate.sh that bonded 3-body and 4-body interactions exist between -any 3 or 4 consecutively bonded carbon atoms (of type CH2, CH3, or CH4) -assuming they are bonded using ``CC'' (saturated) bonds. -The ``*'' character is a wild-card. -``C*'' matches ``CH2'', ``CH3'', and ``CH4''. -(Bond-types can be omitted or replaced with wild-cards ``@bond:*''.) - -%(moltemplate.sh can automatically generate bonded angle, dihedral, and improper -%interactions between bonded atoms according to their \textit{type} -%as well as bond type connecting them. -%Note: The syntax used in the ``Data Angles By Type'' and ``Data Dihedrals By Type'' -%sections is explained in more detail in appendix \ref{sec:nbody_by_type}. -% -%The ability to specify interactions by atom type instead of atom ID hardly -%matters for the simple water molecule example above but it is useful for -%large molecules. However it makes the LT file format useful for storing -%force-field parameters. It allows local interactions to be specified between -%atoms in complicated molecules which have not been defined yet, (based on -%their local connectivity and atom type). - - - -\subsubsection*{Namespaces and nesting:} -Names like ``CH2'' and ``CC'' are extremely common. -To avoid confusing them with similarly named atoms and bonds -in other molecules, we enclose them (``nest'' them) within a -\textit{namespace} (``TraPPE'', in this example). -Unlike ``SPCE'' and ``Cyclopentane'', ``TraPPE'' is not a molecule. -It is just a container of atom types, bond-types and -force-field parameters shared by other molecules. -We do this to distinguish them from other atoms and bonds -which have the same name, but mean something else. -Elsewhere we can refer to these atom/bond types as -``@atom:TraPPE/CH2'' and ``@bond:TraPPE/CC''. -(You can also avoid repeating the cumbersome ``TraPPE/'' prefix - for molecules defined within the TraPPE namespace. - For example, see section \ref{sec:butane}.) - - - - - -\subsection{Nested molecules} -\label{sec:butane} -Earlier in section \ref{sec:trappe}, we created an object named ``TraPPE'' -and used it to create a molecule named ``Cyclopentane''. -Here we use it to demonstrate nesting. -Suppose we define a new molecule ``Butane'' consisting of 4 coarse-grained -(united-atom) carbon-like beads, whose types are named ``CH2'' and ``CH3''. -\begin{verbatim} -# -- file "trappe_butane.lt" -- - -import "trappe1998.lt" - -Butane { - write("Data Atoms"){ - $atom:c1 $mol:. @atom:TraPPE/CH3 0.0 0.419372 0.000 -1.937329 - $atom:c2 $mol:. @atom:TraPPE/CH2 0.0 -0.419372 0.000 -0.645776 - $atom:c3 $mol:. @atom:TraPPE/CH2 0.0 0.419372 0.000 0.645776 - $atom:c4 $mol:. @atom:TraPPE/CH3 0.0 -0.419372 0.0000 1.937329 - } - write("Data Bonds"){ - $bond:b1 @bond:TraPPE/CC $atom:c1 $atom:c2 - $bond:b2 @bond:TraPPE/CC $atom:c2 $atom:c3 - $bond:b3 @bond:TraPPE/CC $atom:c3 $atom:c4 - } -} -\end{verbatim} - %Note that we inserted ``../TraPPE/'' prefix before ``CH2'', for example, - %to inform moltemplate/ttree that we want to use the ``CH2'' - %atom that defined inside ``../TraPPE''. - %(This is the same thing we did in section \ref{sec:trappe}.) - %The ``../'' before ``TraPPE'' is optional. - - %It informs moltemplate.sh that ``TraPPE'' was defined - %in the parent's environment (IE, one level up). - %(Note: If you omit the ``../'', moltemplate will automatically - %look for it there in any case, so this is optional.) - -Alternately, as mentioned above, it may be simpler to nest our ``Butane'' -within ``TraPPE'', so that so that it does not get confused with other -(perhaps all-atom) representations of butane. In that case, we would use: -\begin{verbatim} -# -- file "trappe_butane.lt" -- - -import "trappe1998.lt" - -TraPPE { - Butane { - write("Data Atoms"){ - $atom:c1 $mol:. @atom:../CH3 0.0 0.419372 0.000 -1.937329 - $atom:c2 $mol:. @atom:../CH2 0.0 -0.419372 0.000 -0.645776 - $atom:c3 $mol:. @atom:../CH2 0.0 0.419372 0.000 0.645776 - $atom:c4 $mol:. @atom:../CH3 0.0 -0.419372 0.0000 1.937329 - } - write("Data Bonds"){ - $bond:b1 @bond:../CC $atom:c1 $atom:c2 - $bond:b2 @bond:../CC $atom:c2 $atom:c3 - $bond:b3 @bond:../CC $atom:c3 $atom:c4 - } - } -} -\end{verbatim} -Note: Wrapping Butane within ``TraPPE\{ \}'' clause merely appends -additional content to be added to the ``TraPPE'' object defined -in the ``trappe1998.lt'' file (which was included earlier). -It does not overwrite it. -Again ``../'' tells moltemplate use the ``CH2'' atom -defined in the context of the TraPPE environment (IE. one level up). -This insures that moltemplate does not create a new ``CH2'' atom type -which is local to the Butane molecule. -(Again, by default all atom types and other variables are local. -See section \ref{sec:variable_scope}.) - % However moltemplate.sh does check the parent/ancestor environments - % before creating a new variable, so ``../'' is not strictly necessary - % in this example.) - -To use this butane molecule in a simulation, -you would import the file containing the butane definition, -and use a ``new'' command to create one or more butane molecules. -\begin{verbatim} -import "trappe_butane.lt" -new butane = TraPPE/Butane -\end{verbatim} -(You don't need to import ``trappe1998.lt'' in this example because -it was imported within ``trappe\_butane.lt''.) -The ``TraPPE/'' prefix before ``Butane'' lets moltemplate/ttree -know that butane was defined \textit{locally} within TraPPE. - - %Of course, additional molecules can be added to - %the existing TraPPE namespace by enclosing them within ``TraPPE\{ \}'', - %brackets, in addition to ``Butane''. - - -\textit{Note: An alternative procedure using \textbf{inheritance} -exists which may be a cleaner way to handle these kinds of relationships. -See sections \ref{sec:inheritance} and \ref{sec:multiple_inheritance}.} - -\subsection{Path syntax: ``../'', ``.../'', and ``\$mol:.''} -\label{sec:paths} -Generally, multiple slashes (``/'') as well as (``../'') can be -used build a path that indicates the (relative) location -of any other molecule in the object hierarchy. -(The ``.'', ``/'' and ``..'' symbols are used here in the same way -they are used to specify a path in a unix-like file-system. -For example, the ``.'' in ``\$mol:.'' refers to the -current molecule (instance), in the same way that -``./'' refers to the current directory. -(Note: \mbox{\textit{``\$mol''}} is shorthand for \mbox{\textit{``\$mol:.''}}) - -A slash by itself, ``/'', refers to the \textit{global environment}. -This is the outermost environment in which all molecules are defined/created. - %\textit{ - %(Details: These symbols can be used to navigate - %both the hierarchy of defined molecule \textbf{types}, - %(when preceded by @), - %or the hierarchy of \textbf{instantiated} molecules, - %(when preceded by \$).) - %} - - -\subsubsection{\textit{(Advanced)} Ellipsis notation ``.../''} -\label{sec:ellipsis_type} -If you are using multiple levels of nesting, -and if you don't know (or if you don't want to specify) where -a particular molecule type or atom type (such as ``CH2'') was defined, -you can refer to it using ``.../CH2'' -instead of ``../CH2''. -The ``...'' ellipsis syntax searches up the tree of nested -molecules to find the target (the text following the ``/'' slash). - -\subsubsection{\textit{(Advanced)} \$mol:... notation} -\label{sec:ellipsis_mol} -Recall that LAMMPS allows users the option to assign -\textit{molecule-IDs} to each atom. -(In the water example (section \ref{sec:spce_example}), atoms in -each water molecule is assigned to a molecule-ID, denoted ``\$mol:.''. -In that example, the ``.'' was the name of that molecule's ID.) - -If you want to build large molecules using smaller pieces as building-blocks -moltemplate has a way to allow all the the atoms to share the same molecule-ID. -To refer to the ID of the molecule to which you belong, -use ``\$mol:...''. (If none of the molecule-objects which -instantiate the current molecule-object define a variable in the \$mol category, -then a new local \$mol variable will be created automatically.) -This means that the second column of each line of the ``Data Atoms'' section -should contain ``\$mol:...'' -(assuming ``atom\_style full'' or ``molecular'' is used). - -The ``...'' syntax is explained more formally -in appendix \ref{sec:adv_variable_syntax}.) - - - - -\subsection{\textit{using namespace} syntax} -\label{sec:using_namespaces} - -Because the \textit{Butane} molecule was defined within the \textit{TraPPE} -environment, you normally have to indicate this when you refer to it later. -For example, to create a copy of a \textit{Butane} molecule, -you would normally use: -\begin{verbatim} -import "trappe_butane.lt" - -butane = new TraPPE/Butane -\end{verbatim} - -However for convenience, you can use the -\mbox{``\textbf{using namespace}''} declaration -so that, in the future, you can quickly refer to any -of the molecule types defined within \textit{TraPPE} directly, -without having to specify their path. -\begin{verbatim} -import "trappe_butane.lt" - -using namespace TraPPE - -butane = new Butane -\end{verbatim} -\subsubsection*{This only works for molecule types, not atom types} -Unfortunately, you still \textit{must} always -\textbf{refer to} atom types, bond types, and any other -\textbf{primitive types explicitly} (by their full path). -For example, the second line in the \textit{``Data Atoms''} in the example -below does not refer to the \textit{CH2} atom type defined in \textit{TraPPE}. -(Instead it creates a \textit{new} atom type, -which is probably not what you want.) -\begin{verbatim} -import "trappe_butane.lt" -using namespace TraPPE -butane = new Butane -write("Data Atoms") { - $atom:c1 $mol @atom:TraPPE/CH2 0.0 0.41937 0.00 1.9373 # <-- yes - $atom:c2 $mol @atom:CH2 0.0 -0.41937 0.00 -0.6457 # new atom type? -} -\end{verbatim} -If, for example, you want to leave out the ``TraPPE/'' prefix -when accessing the atom, bond, and angle types defined in TraPPE, -then instead you can define a new molecule which -\textit{inherits} from TraPPE. (See section \ref{sec:inheritance}.) - -\subsection{Inheritance} -\label{sec:inheritance} -We could have defined \textit{Butane} this way: -\begin{verbatim} -import "trappe1998.lt" - -Butane inherits TraPPE { - write("Data Atoms"){ - $atom:c1 $mol:. @atom:CH3 0.0 0.419372 0.000 -1.937329 - $atom:c2 $mol:. @atom:CH2 0.0 -0.419372 0.000 -0.645776 - $atom:c3 $mol:. @atom:CH2 0.0 0.419372 0.000 0.645776 - $atom:c4 $mol:. @atom:CH3 0.0 -0.419372 0.0000 1.937329 - } - write("Data Bonds"){ - $bond:b1 @bond:CC $atom:c1 $atom:c2 - $bond:b2 @bond:CC $atom:c2 $atom:c3 - $bond:b3 @bond:CC $atom:c3 $atom:c4 - } -} -\end{verbatim} -A molecule which \textit{inherits} from another molecule (or namespace) -\textit{is} a particular type of that molecule (or namespace). -Defining \textit{Butane} this way allows it to -access all of molecule types, atom types, and bond types, etc... -defined within \textit{TraPPE} as if they were defined locally. -(I did not have to refer to the CH3 atom types as ``@atom:TraPPE/CH3'', - for example.) - -\subsubsection{Multiple inheritance:} -\label{sec:multiple_inheritance} -A molecule can inherit from multiple parents. -This is one way you can allow the \textit{Butane} molecule -to borrow atom, bond, angle, dihedral, and improper types from -\textit{multiple} different force-field parents: -\begin{verbatim} -import "trappe1998.lt" -import "oplsaa.lt" - -Butane inherits TraPPE OPLSAA { - ... -} -\end{verbatim} -\textit{Details:Moltemplate attempts to resolve duplicate atom types or -molecule types if they are found in both parents, giving priority to the -first parent in the list of parents following the ``inherits'' keyword. -(``TraPPE'' in this example.) - %Note: This feature has not been rigorously tested as of 2013-4-07.) -} - -\subsubsection{Inheritance \textit{vs.} Nesting} -\label{sec:inheritance_vs_nesting} -If two molecules are related to each other this way: -\mbox{\textit{``A \textbf{is a} particular type of B''}}, -then consider using inheritance instead of nesting -(or object composition). -In this example (with \textit{Butane} and \textit{TraPPE}) -either nesting or inheritance would work. - - Again, one very minor advantage to nesting -\textit{Butane} inside \textit{TraPPE}, is that it prevents the name -\textit{Butane} from being confused with or conflicting with any other -versions of the \textit{Butane} molecule defined elsewhere. -(Usually this is not a consideration.) - -\subsubsection{Inheritance \textit{vs.} Object Composition} -\label{sec:inheritance_vs_object_composition} -On the other hand, if two molecules are related to each other this way: -\mbox{\textit{``A is \textbf{comprised of} B and C''}}, -then you might consider using object composition instead of inheritance. -For example: -\begin{verbatim} -import "B.lt" # <-- defines the molecule type "B" - -import "C.lt" # <-- defines the molecule type "C" - -A { - b = new B - c = new C -} -\end{verbatim} - - - - - - %\section{Inheritance} - %\label{sec:inheritance} - %\textit{New (experimental) feature as of 2012-3-31:} - % - %In this section we show a simple example of inheritance and nesting. - % - %\textit{INCOMPLETE DOCUMENTATION} - %\textit{I will finish this example later...} - % - %% \ref{fig:LPN} - %There's no need to define the tail twice. - %Instead use inheritance - %\begin{verbatim} - %CGLipid { - % # Both DOTAP and DOPC lipids share the same tail. - % # In the CGLipid model, the tail is represented by - % # a single linear chain. - % write("Data Atoms"){ - % $atom:c1 $mol:. @atom:C 0.0 0.419372 0.00000 -1.481799 - % $atom:c2 $mol:. @atom:C 0.0 -0.419372 0.00000 -2.773352 - % $atom:c3 $mol:. @atom:C 0.0 0.419372 0.00000 -4.064904 - % $atom:c4 $mol:. @atom:C 0.0 -0.419372 0.00000 -5.356457 - % $atom:c5 $mol:. @atom:C 0.0 0.419372 0.00000 -6.648010 - % } - % write("Data Bonds"){ - % $bond:c12 @bond:Tail $atom:c1 $atom:c2 - % $bond:c23 @bond:Tail $atom:c2 $atom:c3 - % $bond:c34 @bond:Tail $atom:c3 $atom:c4 - % $bond:c45 @bond:Tail $atom:c4 $atom:c5 - % } - % write("Data Angles"){ - % : - %} - %\end{verbatim} - %DOPC and DOTP differ only in the head group (which - %has only 1 atom in this coarse-grained version). - %\begin{verbatim} - %DOPC inherits CGLipid { - % write("Data Atoms"){ - % $atom:head $mol:. @atom:head 0.0 0.000 0.000 0.000 - % } - % write_once("Data Masses"){ - % @atom:. 245.0 - % } - % # Now connect the head to the tail - % write("Data Bonds"){ - % $bond:head-tail @bond:Head-Tail $atom:head $atom:c1 - % } - % : - %} - - %DOTAP inherits CGLipid { - % write("Data Atoms"){ - % $atom:head $mol:. @atom:head 0.0 0.000 0.000 0.000 - % } - % write_once("Data Masses") { - % @atom:. 122.0 - % } - % write("Data Bonds"){ - % $bond:head-tail @bond:Head-Tail $atom:head $atom:c1 - % } - % : - %} - %\end{verbatim} - % - %\textit{INCOMPLETE DOCUMENTATION} - %\textit{I will finish this example later...} - % - % - %\begin{verbatim} - %TubulinA { - % ... - %} - %TubulinB { - % ... - %} - %TubulinDimer { - % a = new A - % b = new B - %} - %\end{verbatim} - %\begin{verbatim} - %Tubulin { - % A { - % ... - % } - % B { - % ... - % } - % Dimer { - % a = new A - % b = new B - % } - %} - %\end{verbatim} - % - %\textit{INCOMPLETE DOCUMENTATION} - %\textit{I will finish this example later...} - - - -\section{Known bugs and limitations} -\label{sec:limitations} - -Please report any bugs you find by email to -\includegraphics[height=0.3cm]{author_email.png}, -or to the lammps-users mailing list. - -\textbf{1)} LAMMPS-style molecule-templates are \textit{not} supported. -The DATA files created by moltemplate are not -in the correct format to be read by the LAMMPS \textit{molecule} command. -(This is because this command was added after moltemplate was written.) -However the formats are similar, and the relevant information can be extracted -using a text-editor and converted to the other format. -(Using a text-editor and awk, or a spreadsheet program. -For more information on these file formats, -\url{http://lammps.sandia.gov/doc/read_data.html} -\url{http://lammps.sandia.gov/doc/molecule.html}.) -Again, feel free to contact \includegraphics[height=0.3cm]{author_email.png} -to request support for LAMMPS-style molecule templates. - - -\textbf{2)} \textbf{Moltemplate consumes a large amount of memory (RAM)} - -Memory use grows proportional to system size. -As of 2014-12-09, setting up a system of 1000000 atoms using moltemplate -currently requires between 2.7 and 12 GB of \textit{available} memory. -(Systems with many bonds and angles consume more memory, - as well as systems with a high molecule count.) - %(This is due to python's excessive memory usage.) -Unfortunately this code was not carefully written to minimize memory usage. -(In addition, python programs can require more than 10 -times as much memory as similar programs written in C/C++.) - %\textit{(I wish I had known this earlier.)} - -This problem might be alleviated by using other -python interpreters with a lower memory footprint. -Alternately, it may be necessary to split a large system into pieces, -run moltemplate on each piece, and combine the resulting data files -into one large data file later. - %(Each time, you can use the ``category()'' command to force the - % \$atom, \$bond, \$angle, \$dihedral, \$improper, and \$mol counters - % to begin at a number larger than 1, so that the values do not overlap.) - %A strategy for combining data files together is discussed - %in appendix \ref{sec:combining_data_files}. - -Also, computers with a moderate amount of RAM can be rented very cheaply. -(For example, see \url{https://cloud.google.com/compute/}.) - -\textit{When setting up large simulations with moltemplate, -consider using the \mbox{``ulimit''} command} -to prevent system crashes. -(If you are on a shared computer, ask an administrator to do this.) -If these options are not available, -you can always run a resource monitor (like ``top'') before -starting moltemplate and kill the process if it's memory usage exceeds 80\%. - - -\textbf{3)} Limited support for non-point-like atoms: - -As of 2017-8-31, only the ``full'', ``angle'', ``atomic'', ``charge'', -``sphere'', ``dipole'', and ``molecular'' styles have been tested. -Non-point-like atoms like ``ellipsoid'', ``tri'', ``line'' -\textit{should} also work with moltemplate. -However these objects -are \textit{not rotated correctly} -by the ``.rot()'' command -(or scaled correctly by the ``.scale()'' command). -More exotic exotic atom styles, such as -``wavepacket'', ``electron'', ``sphere'' and ``peri'' -have not been tested. -In addition, atom\_style \textbf{body} and -atom\_style \textbf{template} are \textit{not} -supported. -Feel free to contact \includegraphics[height=0.3cm]{author_email.png} -to request support for exotic atom styles. - - -\textbf{4)} -When placed at the end of a line, LAMMPS interprets -\textbf{the ``\&'' character} as a -request to merge two lines together. -\textit{It is usually safe to use this character inside -moltemplate write() or write\_once() commands.} -However in some rare cases, joining two lines together using -the ``\&'' character can confuse moltemplate. -For example, in a lammps input script command, -(like ``pair\_coeff'' or ``dihedral\_coeff''), -\textbf{the ``\&'' character should not appear before -the last ``@'' or ``\$'' variable is referenced.} -Also avoid using the ``\&'' character anywhere in the -``Data Atoms'', ``Data Bonds'', ``Data Angles'', ``Data Dihedrals'', ``Data Impropers'', ``Data Angles By Type'', ``Data Dihedrals By Type'', and ``Data Impropers By Type'' -sections. - -\textbf{5)} Triclinic boundary conditions have not been tested: - -As of 2014-12-09, support for PDB files with triclinic cells is experimental. -Please let me know if it is not working. - -\textbf{6)} Inconsistent support for wildcard characters (``*'' and ``?'') -\label{sec:wildcard_bug} - The wildcard character ``*'' - is interpreted differently in different parts of an LT file. - Wildcard characters work reliably and are used for \textit{string} - pattern matching when inside - ``bond\_coeff'', ``angle\_coeff'', ``dihedral\_coeff'', ``improper\_coeff'', - and most ``pair\_coeff'' commands, - as well as any of the \textit{``By Type''} sections - in an LT file (such as - \textit{``Data Angles By Type''}, - \textit{``Data Dihedrals By Type''}, and - \textit{``Data Impropers By Type''}). - However these wildcard characters \textit{do not} - within pair\_coeff commands that require \textit{more} - than 2 atom types as arguments. - (such as ``pair\_style hbond/dreiding/lj''. - However manybody pair\_styles which use ``pair\_coeff * *'' - notation work fine.) - As of 2017-8-31, wildcard characters (``*'', ``?'') also fail to work inside - \textit{``bond\_modify''} commands, and other commands used for running - active matter simulations. (Such commands are typically located within the - \textit{``write\_once("In Transitions")''} section of an .LT file.) - LAMMPS interprets ``*'' characters appearing here as - \textit{numeric ranges}, and their behavior depends on the - integers which moltemplate assigns to these variables, - \textit{not} the \textit{names} of the variables. - (See the official documentation for bond\_modify, and bond\_coeff - commands to see how ``*'' characters are interpreted. - This can lead to unintended side-effects and is discouraged. - The ``*'' character can be safely used in array brackets, \textit{[*]}, or in - the varios \textit{``\_coeff''} commands and \textit{``By Type''} sections. - (See section \ref{sec:array_wildcards_intro} - and appendix \ref{sec:nbody_by_type}.) - -\pagebreak - - - -\appendix -\section*{Appendices} - -\section{Bonded interactions ``By Type''} -\label{sec:nbody_by_type} - -Interactions between atoms in LAMMPS which are not bonded together -(ie ``non-bonded'' or ``pair'' interactions) -are specified \textit{by atom type}. -\textit{Bonded interactions} in LAMMPS, -(including 3-body angle, and 4-body dihedral and improper interactions), -are specified by unique \textit{atom ID number}. -(There are typically a large number of angles and bonds in -a typical molecule, and this information occupies the -majority of in a typical LAMMPS data file.) - -This has changed in moltemplate.sh. moltemplate.sh contains a -utility which can generate angles, dihedrals, and impropers -automatically by atom and bond \textit{type}. -(This utility is described in section \ref{sec:nbody_by_type_utility}.) -moltemplate.sh will inspect the network of bonds present in your system, -detect all 3-body, and 4-body interactions, and determine their type. -(Higher n-body interactions can also be defined by the user.) -Specifying interactions this way can eliminate significant redundancy -since many atoms share the same type. - -To make use of this feature, you would create a new section named -\mbox{``Data Angles By Type''}, \mbox{``Data Dihedrals By Type''}, -or \mbox{``Data Impropers By Type''} -whose syntax mimics the -\mbox{``Angles''}, \mbox{``Dihedrals''}, and \mbox{``Impropers''} -sections of a LAMMPS data file. -The syntax is best explained by example: - -\begin{verbatim} -write("Data Angles By Type") { - @angle:XCXgeneral * *C* * - @angle:CCCgeneral @atom:C @atom:C @atom:C * * - @angle:CCCsaturated @atom:C @atom:C @atom:C @bond:SAT @bond:SAT -} -\end{verbatim} - -%\begin{list}{} -%\item -The first line will generate a 3-body angle interaction -(of type \mbox{``@angle:XCXgeneral''}) -between any 3 consecutively bonded atoms -as long as the second atom's type-name contains the letter ``C''. -(Atom and bond type-names can contain wildcard characters *) - -%\item -The second line will generate a 3-body interaction -of type \mbox{``@angle:CCCgeneral''} -between any 3 atoms of type \mbox{``@atom:C''}, -regardless of the type of bonds connecting them. -(The last two columns, which are both wildcard characters, *, - tell moltemplate.sh to ignore the two bond types. - Since this is the default behavior - these two columns are optional and can be omitted.) - -%\item -The third line will generate a 3-body interaction of -type \mbox{``@angle:CCCsaturated''} -between any 3 atoms of type \mbox{``@atom:C''}, -if they are connected by bonds of type \mbox{``@bond:SAT''}. -%\end{list} - -Note: The 2nd and 3rd lines in this example will generate new interactions -which may override any angle interactions assigned earlier. - -\subsection*{Regular expressions} -Regular-expressions can also be used to match potential atom and bond types. -(To use regular expressions, surround the atom and -bond types on either side by slashes. -For example: \mbox{@atom:C[1-5]/}, should match -\mbox{@atom:C1} through \mbox{@atom:C6}.) -\textit{Note: This feature has not been tested as of 2014-12-09.} - -In a similar way, one can define ``Dihedrals By Type'' and -``Impropers By Type''. - - - % I THINK I FIXED THIS LIMITATION - % SO I COMMENTED OUT THIS NEXT SECTION: - % IGNORE ALL COMMENTED OUT TEXT IN THE PARAGRAPHS BELOW - %In all of these examples, the slash ``/'' following the - %@ character is explained below. - % - %\subsection*{Nesting: ``By Type'' interactions \textit{require full-path} variable syntax} - % - %Consider again the atom type named ``CH2'' defined within the ``trappe1998.lt'' - %example from section \ref{sec:nesting}. - %Every atom and bond type defined in that file was defined - %inside the ``TraPPE'' namespace. - %(That file contains a ``TraPPE {...}'' clause.) - %Consequently any atom types like ``CH2'' are \textit{nested variables}. - %It's \textit{full name} is ``@/atom:TraPPE/CH2'', not ``@atom:CH2''. - %However usually you don't have to refer to it this way. - %When you are inside the ``TraPPE{...}'' clause, it is sufficient - %to refer to this atom using ``@atom:CH2''. - % - %However moltemplate.sh uses an external program to automatically generate - %interactions by type. - %This program is not smart enough to understand nested variable syntax. - %So whenever ``write("Data Angles by Type") {...}'' is nested within - %a molecule definition, you must refer to the atom types using the - %\textit{full-path} syntax - %(for example: ``@/atom:TraPPE/CH2'', not ``@atom:CH2''). - - - - - - -\section{Using ltemplify.py to create an \textit{LT file}} -\label{sec:ltemplify} - -The ``ltemplify.py'' script can be used to convert existing simple LAMMPS -input script and data files into a single ``\textbf{.LT}'' file. -Users can pass one or more LAMMPS input scripts followed by a LAMMPS data file -to the ``ltemplify.py'' script as arguments. -(The data file must appear last in this list. See examples below.) -All atoms, bonds, angles, dihedrals, and impropers and their associated types -will be converted to moltemplate ``\$'' or ``@'' counter variables, -(and the relevant portion of each file will be moved to sections with the -correct header names). Coefficients, atom styles, and -most force-field styles and settings \textit{should} also -be included in the resulting .LT file. -ltemplify.py also understands simple group commands -(using ``id'', ``molecule'', or ``type'' styles) -and ``fix shake'' and ``fix rigid'' (untested 2015-1-04). -However most other fixes, and complex group commands are not understood. -Those commands must be added to the resulting .LT file manually. -(See section \ref{sec:ltemplify_limitations}.) - -\subsubsection*{Disclaimer} - -\textit{ltemplify.py is experimental software.} -The lemplify.py script has limited understanding of all of the features -available in LAMMPS. -Please look over the resulting ``.LT'' file and check for errors. -(If necessary, convert any remaining -atom, bond, angle, dihedral, or improper id or type numbers to the -corresponding \$ or @ variables.) -Some exotic pair styles which have their own special syntax -are not understood. -%(See section \ref{sec:ltemplify_limitations_pair}.) -These coeffs must be converted manually. -Support for ``group'' and ``fix'' commands is also limited. -(See section \ref{sec:ltemplify_fix_group}.) -Please report errors in the behavior of ltemplify.py. - -\subsubsection*{Reassigning variable names} - -Unfortunately, ltemplify.py does not attempt to pick \textit{good} -names for your atoms, bonds, or angles. -Currently, ltemplify.py generates type names and id names automatically, - %the numbers used in the original LAMMPS data file and input script(s), -resulting in atoms with names like ``\$atom:id1753'', -and types like ``@atom:type7''. -(Furthermore, if the user - %used the ``-atomtype'' or ``-mol'' or ``-atomid'' flags to extract -extracted only \textit{part} of the data file, then these -numbers probably do not begin at ``1''.) - %For example the first atom may be - %named and have atom-type ``@atom:type7''. - -Moltemplate will assign all of these variables to new numbers -when you run it on your LT file later (so the names and numbers do not matter). -Still, you may wish to use a text-editor (or \textit{sed}) to replace all -instances of ``@atom:type7'' with something more meaningful, like ``@atom:CG1'', -and ``@bond:Type3'' with ``@bond:C=C''. - - -\subsection{Examples} -\subsubsection*{Example 1} - -\begin{verbatim} -ltemplify.py -name Mol file.in file.data > mol.lt -\end{verbatim} - -This creates a template for a new type of molecule (named ``Mol''), -consisting of all the atoms in the lammps files you included, -and saves this data in a single LT file (``mol.lt''). -This file can be used with moltemplate.sh (and/or ttree.py) to -define large systems containing this molecule. - -Note: The input script (``file.in'' in this example) should appear - before the data file (``file.data'') in the argument list. - -In many cases, a LAMMPS data file may contain many copies of the same -molecule. In order to select one of these molecules you must manually -indicate the atoms which belong to that molecule. -To do that, use the following syntax: - -\subsubsection*{Example 2} - -\begin{verbatim} -ltemplify.py -name Mol -molid "1" file.in file.data > mol.lt -\end{verbatim} - - In this example, only atoms belonging to molecule 1 are extracted. - -This only works if you are using one of the ``molecular'' atom\_styles. -If you are using a different atom\_style, you can select the atoms you want -either by type or by id number. To do that use the following syntax: -\subsubsection*{Example 3} - -\begin{verbatim} -ltemplify.py -name Mol -atomtype "1 2 3" lammpsfile.in lammpsfile.data > mol.lt -\end{verbatim} - - In this example, only atoms whose type is 1, 2, or 3 are included. - -\subsubsection*{Example 4} - -\begin{verbatim} -ltemplify.py -name Mol -atomid "13 14 15 61*69" \ - lammpsfile.in lammpsfile.data > mol.lt -\end{verbatim} - - In this example, only atoms whose ids are - 13, 14, 15, and 61 through 69 are included. - - - -\subsubsection{ Fixes and Groups } -\label{sec:ltemplify_fix_group} - -ltemplify.py has \textit{limited} support for ``fix'' and ``group'' commands, -including ``fix shake'', ``fix rigid'', and ``fix poems''. -Other fixes must be added manually to the file generated by ltemplify.py. -(Such as fix ``restrain'', ``bond/create'', ``bond/break'', ``ttm'', etc...) - -ltemplify.py can understand simple (static) ``group'' commands, and will include them in the output file, if it can determine that they contain any relevant atoms. (Fixes depending on irrelevant groups are also deleted.) - - -\textit{Note: This feature has not been tested carefully. So please review all of the group and fix commands generated by ltemplify.py to make sure they refer to the correct atoms. And please report any bugs you find. (-Andrew 2014-10-29)} - - - - - -\subsection{Known bugs and limitations (ltemplify.py):} -\label{sec:ltemplify_limitations} -%\subsubsection*{Wildcard characters ``*''} -%Support for wildcards is not consistent throughout an LT file. -% -%Wildcard characters like ``*'' currently mean different things -%in different places. -%In the \textit{write\_once(``Data Angles By Type'') \{...\}} section, -%for example, the ``*'' and ``?'' wildcard characters are interpreted -%as \textit{string wildcards}. -%This means that ``@atom:C?'' will match ``@atom:C1'', ``@atom:C2'', and -%``@atom:CA'', but \textit{not} ``@atom:CA2''. -%However ``@atom:CH*'' will match all of these examples. -%(See appendix \ref{sec:nbody_by_type}.) -%Moltemplate ignores ``*'' characters elsewhere in an LT file, -%and leaves it up to LAMMPS. -% -% -%This means that a ``*'' character appearing in a -%\textit{pair\_coeff}, -%\textit{bond\_coeff}, -%\textit{angle\_coeff}, -%\textit{dihedral\_coeff}, -%\textit{improper\_coeff}, -%or -%\textit{group} -%command, for example, -%is interpreted (by LAMMPS) as a \textit{numeric wildcard}. -%A command like: -% %\mbox{``\textit{pair\_coeff @\{atom:B\}*@\{atom:D\} * lj/cut 0.15 3.6}''} -%\begin{verbatim} -%pair_coeff @{atom:B}*@{atom:D} * lj/cut 0.15 3.6 -%\end{verbatim} -%appearing in an LT file will be substituted with to a numeric equivalent: -% %\mbox{``\textit{pair\_coeff 2*4 * lj/cut 0.15 3.6}''}. -%\begin{verbatim} -%pair_coeff 2*4 * lj/cut 0.15 3.6 -%\end{verbatim} -%LAMMPS will then interpret the result according to its own rules. -%In this example, we have specified the pairwise interaction parameters -%between atom types 2,3,4 and all other atoms. (Subject to the constraint -%that the second atom type must be greater than the first atom type. -%This is a quirk in the way that LAMMPS interprets pair\_coeff commands.) -%For this reason, use of ``*'' characters in LT files is -%currently discouraged (unless part of a ``By Type'' section). - - -\subsubsection*{Exotic styles are not supported} -\label{sec:ltemplify_limitations_pair} -ltemplify.py does \textbf{not} understand the syntax of -exotic many-body pair\_styles such as tersoff, sw, meam, reax, dpd, edip, -dipole, lubricate, hbond/dreiding -(even though these styles are supported by moltemplate). -After running ltemplify.py, the user must manually edit the resulting ``.lt'' -files. For example: ltemplify.py will not understand wildcard characters -(``*'' characters) -which appear in the ``pair\_coeff'' commands or ``Pair Coeffs'' section. -You will have to remove the extra lines generated by ltemplify.py and -put the wildcard characters back (eg ``pair\_coeff * * ...'') manually. -(Later the user may need to run moltemplate using the appropriate ``-a'' - command line args to make sure the various atom types are assigned - to the correct numbers. This is usually needed in order to keep them - consistent with the order of parameters in the corresponding pair style's - input files. See section \ref{sec:manual_assignment}.) -In addition, auxiliary atom types (such as the ``hydrogen'' atom type -required by hbond/dreiding) -If you are using the ``hbond/dreiding'' pair style, you will -have to manually specify the atom type for the hydrogen-atom mediator -in every ``pair\_coeff'' command. - - -\subsubsection*{Wildcard characters (``*'') expansion} -As explained in section \ref{sec:limitations}, -moltemplate is often confused whenever wildcard characters (``*'' characters) -appear inside any of the the ``coeff'' commands -(or ``Coeff'' sections of the data file). -So ltemplify.py attempts to remove these characters and expand these commands, -generating multiple lines of output, and listing each atom type explicitly. -(This is also done for bond types, angle types, dihedral types, - and improper types.) -This may not be what you want. -(For example, this can be a problem if you are using a pair style -which requires you to specify ``* *'' for the atom types, such as -\textit{tersoff}, \textit{eam}, or \textit{sw}.) - - -\section{Visualization in VMD} -\label{sec:vmd_advanced} - -This appendix is only intended to give you a quick, -minimal list of features you need to know to -display your molecules using VMD. -These instructions were written for VMD 1.9 -and topotools 1.2. - %(See \cite{VMD} and \cite{topotools}). -For advanced VMD features, analysis, and rendering options, -consult the official VMD documentation at -\url{http://www.ks.uiuc.edu/Research/vmd/current/docs.html} - -\subsection{Customizing the appearance in VMD} -\label{sec:vmd_representation} -By default, VMD is likely to display your molecules with -points and lines, which can be ugly and difficult to see. -To alter the appearance of your molecules, select the -\textbf{Graphics}$\rightarrow$\textbf{Representations...} menu, -and then select an option from the -\mbox{\textbf{Drawing Method}} pull-down menu. -Atoms are colored by atom-type by default. -You can customize the color of each atom type by -\mbox{\textbf{Graphics}}$\rightarrow$\mbox{\textbf{Colors...}} -As of 2012-11-18, VMD arbitrarily allows you to -assign colors to \textit{only} the first 9 atom types. -However you can get around this limitation -using multiple \textit{representations} -customize the appearance of the -remaining atom types (as explained below). - -You may wish to use different representations for different molecules -or atom types. To do this, select the -\textbf{Graphics}$\rightarrow$\textbf{Representations...} menu -and click on then \mbox{\textbf{Selections}} tab. -Then click on the \mbox{\textbf{Create Rep}} -button to create multiple ``\textit{representations}'' of your system. -For each \textit{representation}, you can select different sets atoms, -and use different draw-styles, for those atoms. -For example, you can customize the color of these atoms manually -by choosing \textbf{ColorID} from the - %For each \textit{representation}, - %you can use different drawing and coloring - %methods, and change the atom and bond radii. - %To control the color manually, - %choose \textbf{ColorID} from the -\mbox{\textbf{Coloring Method}} pull-down menu. -Then, to the right of this menu, you can select the color -(which is represented by a number). -This will effect all of atoms in the current \textit{representation}. -You can also select a different \mbox{\textbf{Draw Style}} and -alter the atom and bond radii. - -You can select from the the list of \textit{representations} you have -already created -by clicking on the list under the \mbox{\textbf{Create Rep}} button. -(Double-clicking temporarily hides a \textit{representation} from view.) - %(You can also temporarily hide \textit{representations} by double-clicking - % on them in the list of selections below the \mbox{\textbf{Create Rep}} - % button.) - -Again, each \textit{representation} is usually assigned to -a different subset of atoms from the system. -To specify the atoms in each \textit{representation}, -click on the \mbox{\textbf{Selections}} tab. -By default ``all'' -atoms are selected, however you can select atoms according to atom -\textbf{type}, \textbf{index}, \textbf{molid}, -\textbf{charge}, \textbf{mass}, \textbf{x}, \textbf{y}, \textbf{z}. -This will limit the current display settings to a -subset of the atoms/bonds present in your system. -When selecting atoms, you can use complex boolean expressions -(containing one or more \textit{and} and \textit{or} operators -and parenthesis). -For more information and some examples, -see \url{http://www.ks.uiuc.edu/Research/vmd/vmd-1.9/ug/node19.html} -and -\url{http://www.ks.uiuc.edu/Research/vmd/vmd-1.9/ug/node87.html#ug:topic:selections}. - - %You can select from the list of \textit{representations} you have created - %You can selecting different atoms in each \textit{representation} - %as explained below. - -\textit{\textbf{Note:}} -In VMD/topotools, -the \textbf{type}, \textbf{index}, and \textbf{molid} -properties of each atom correspond -to the \textit{@atom}, \textit{\$atom}, and \textit{\$mol} -variables for each atom in moltemplate. - %associated with each atom in the ``Data Atoms'' section of your LT files. -Unfortunately, VMD does not understand moltemplate variable naming syntax -(discussed in section \ref{sec:variables}). -Instead, in VMD, variables must be -specified by their numeric equivalents. -You can determine these numbers by reading the -\textit{output\_ttree/ttree\_assignments.txt} file. -(See section \ref{sec:ttree_assignments} for details.) -That file contains a table containing a list of the -numbers assigned to each \textit{@atom} (type), \textit{\$atom} (id), -and \textit{\$mol} (molecule-id) variable. - - - - - -\subsection{Visualizing periodic boundaries} -\label{sec:vmd_pbc} -To view the periodic box boundaries, -select the \textbf{Extensions}$\rightarrow$\mbox{\textbf{Tk Console}} menu, -and in the \textit{Tk Console} window, enter: -\begin{verbatim} -pbc box -\end{verbatim} -Note that the molecules in your system might not lie inside this box. -You can \textit{wrap} them inside the box using this command: -\begin{verbatim} -pbc wrap -compound res -all -\end{verbatim} -You may wish to center the box around a molecule. There are several ways to -do this. You can move the box manually this way: -\begin{verbatim} -pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} -pbc box -shiftcenterrel {0.0 0.15 0.0} -\end{verbatim} -This will shift the position of the box by 15\% in the Y direction. -(Distances are measured in units of box-length fractions, not Angstroms.) - -\textit{(Advanced usage: if you have a solute whose atoms are all -of type ``1'', surrounded by a solvent of atoms of type ``2'' -then you can also try this to center the box around it using: -``pbc wrap -sel type=1 -all -centersel type=2 -center com''. -The ``1'' and ``2'' are the @atom type numbers assigned by moltemplate. -This can be found in the output\_ttree/ttree\_assignments.txt file. -If you are viewing a trajectory, then this will modify the appearance -of every step in the trajectory, centering the box around the solute atoms.)} - -For more details visualizing periodic-boundaries, visit: -\url{http://www.ks.uiuc.edu/Research/vmd/plugins/pbctools} - -To prevent atom overlap, you should also check if your periodic boundary -conditions are too small. -To do that: -\begin{list}{} -\item a) select \mbox{\textit{Graphics}$\rightarrow$\textit{Representations}} -menu option -\item b) click on the "Periodic" tab, and -\item c) click on the - \textbf{+x}, \textbf{-x}, - \textbf{+y}, \textbf{-y}, - \textbf{+z}, \textbf{-z}, - and \textbf{self} checkboxes. -\end{list} - -When doing so, inspect the system to make sure the atoms which appear -occupy non-overlapping volumes in space. - - - -\section{Advanced moltemplate.sh Usage} -\label{sec:ttree_man_page} - - -moltemplate.sh has several optional command line arguments. -These are explained in below: - -\begin{verbatim} -Usage: - -moltemplate.sh [-atomstyle style] \ - [-pdb/-xyz/-raw coord_file] \ - [-a assignments.txt] file.lt - -Optional arguments: - --atomstyle style By default, moltemplate.sh assumes you are using the "full" - atom style in LAMMPS. You can change the atom style to "dipole" - using -atomstyle dipole. If you are using a hybrid style, - you must enclose the list of styles in quotes. For example: - -atomstyle "hybrid full dipole" - For custom atom styles, you can also specify the - list of column names manually (enclosed in quotes): - -atomstyle "molid x y z atomid atomtype mux muy muz" - Be careful to enclose the entire list in quotes("). - --raw raw_file The raw_file file should contain the atomic coordinates in RAW format. - RAW files are simple 3-column ASCII files containin the coordinates - for the atoms in the system. (One line per atom, 3 numbers per line. - The atoms must appear in the same order in the data file.) --xyz xyz_file An xyz_file argument should be supplied as an argument - following "-xyz". - This file should contain the atomic coordinates in xyz format. - (The atoms must appear in the same order in the data file.) - --pdb pdb_file The pdb_file file should contain the atomic coordinates in PDB format. - - This file should contain one ATOM or HETATM record per atom. Atoms - - are sorted by chainID, resID, insertCode, atomID (in that order). - This order must match the order the atoms appear in the data file. - - If the PDB file contains periodic boundary box information - (IE., a "CRYST1" record), this information is also copied - to the LAMMPS data file. - (Support for triclinic cells is experimental as of 2014-12-09. - Other molecular structure formats may be supported later. --a "@atom:x 1" --a assignments.txt - The user can customize the numbers assigned to atom, bond, - angle, dihedral, and improper types or id numbers by using - -a "VARIABLE_NAME VALUE" - for each variable you want to modify. If there are many - variables you want to modify, you can save them in a file - (one variable per line). For an example of the file format - run moltemplate.sh once and search for a file named - "ttree_assignments.txt". (This file is often located in - the "output_ttree/" directory.) Once assigned, the remaining - variables in the same category will be automatically assigned - to values which do not overlap with your chosen values. --b assignments.txt - "-b" is similar to "-a". However, in this case, no attempt - is made to assign exclusive (unique) values to each variable. --nocheck - Normally moltemplate.sh checks for common errors and typos and - halts if it thinks it has found one. This forces the variables - and categories as well as write(file) and write_once(file) - commands to obey standard naming conventions. The "-nocheck" - argument bypasses these checks and eliminates these restrictions. --checkff - This cause moltemplate.sh to check to make sure that there - are valid angle and dihedral interactions defined for every - 3 or 4 consecutively bonded atoms in the system - (defined in "Angles/Dihedrals By Type"). -\end{verbatim} - -\subsection{Manual variables assignment (``-a'' or ``-b'')} -\label{sec:manual_assignment} - -It is possible to manually customize the values assigned -to the atom types (or to any other ttree-style variables). - %Create a new file ("new\_assignments.txt" in the example below) - %containing the list of atom types you want to modify, - %and the numbers you want to assign them. - %(This is a two-column file which mimics the contents - %of the ``ttree\_assignments.txt'' file explained below.) -For example, consider the the ``spce.lt'' file shown earlier. -This file defines a single water molecule with two atom types -(hydrogen and oxygen). -Typically the ``O'' atom type is normally assigned to the integer ``1'', -and ``H'' would be assigned to ``2''. -This is because ``O'' appears before ``H'' in that file. -If you wanted to swap the order, you could swap the order -in which they first appear. - -Alternately you can specify the atom assignments directly -using one or more ``-a'' flags followed by a quoted assignment string: -\begin{verbatim} -moltemplate.sh -a '@atom:SPCE/O 2' system.lt -\end{verbatim} -This assigns the oxygen atom type to ``2''. -Note that quotes are necessary around the '@atom:SPCE/O 2' string, -which is a single argument. -(Also note that it is necessary to include SPCE/ before - %the ``H'' and - the O, - because in that example, - %these atoms - this atom - appeared (and - %were - was - thus defined) inside the SPCE molecule's environment. - Alternately, if - %they - it - had been defined outside, globally, - then you could refer to - %them - it - using - %``@atom:H'', or - ``@atom:O'') - -Variables need not be assigned to numbers. -If for some reason, you want to substitute ``a string'' everywhere -this atom type appears, you would do it this way: -\begin{verbatim} -moltemplate.sh -a '@atom:SPCE/O "a string"' system.lt -\end{verbatim} - -Multiple assignments can be made by using multiple ``-a'' flags: -\begin{verbatim} -moltemplate.sh -a '@atom:SPCE/O 2' -a '@atom:SPCE/H 1' system.lt -\end{verbatim} -However if you have a large number of assignments to make, -it may be more convenient to store them in a file. -You can create a two-column text file (for example ``new\_assignments.txt'') -and run moltemplate this way: -\begin{verbatim} -moltemplate.sh -a new_assignments.txt system.lt -\end{verbatim} -The contents of the ``new\_assignments.txt'' file in this example would be: -\begin{verbatim} -@atom:SPCE/O 2 -@atom:SPCE/H 1 -\end{verbatim} -The order of lines in this file does not matter. - - - %\subsubsection*{Using ``-pdb'' and ``-a'' together} - %If you are using the ``-pdb'', ``-xyz'', or ``-raw'' flags, - %these must appear first. - %The the ``-a'' (and ``-b'') flags must appear - %\textit{at the end} of the argument list - %(but before the ``.lt'' file). - %For example: - %\begin{verbatim} - %moltemplate.sh -pdb file.pdb -a '@atom:SPCE/O 2' system.lt - %\end{verbatim} - -\subsubsection*{Assigning \$angle, \$dihedral, \$improper variables} -In general any kind of variable can be assigned this way (not only atom types), -including \$mol, \$bond, @bond, @angle, \$angle, ... -as well as user-defined variable type. -\textit{Caveat: The only occasional exceptions are the -\$angle, \$dihedral, \$improper variables.} -(When ``Angles By Type'' interactions are selected by the user, -and mixed with regular ``Angles'', -all of the \$angle variables are automatically generated. - %The user does not have the freedom to assign any \$angle variables. -The same is true for ``Dihedrals By Type'' and ``Impropers By Type''. -See section \ref{sec:nbody_by_type_utility} for an explanation of -``By Type'' interactions.) - - -Angles, dihedrals, and impropers interactions are automatically generated, and -in this case the user does not have the freedom to assign these variables. - %``write('Data Angles By Types')'', - %``write('Data Dihedrals By Types')'', or - %``write('Data Angles By Types')'' - -\subsubsection*{The ``-b'' flag} -Note that when using the ``-a'' flag above, care will be taken to -insure that the assignment(s) are exclusive. -None of the atom types (other than @atom:SPCE/O) will be assigned ``2''. -(For this reason, using the ``-a'' flag to change the atom type - assignments can, in principle, alter the numbers assigned - other atom types, or variables.) - %in the same category.) -This usually the desired behavior. -However suppose, for some reason, that you wanted to -force a variable assignment, so that other -variables in the same category are not effected. -In that case, you can use the ``-b'' flag: -\begin{verbatim} -moltemplate.sh -b '@atom:SPCE/O 2' system.lt -\end{verbatim} -Keep in mind, that in this example, this could cause other atom-types -(for example ``@atom:SPCE/H'') to be assigned to overlapping numbers. - %For this reason, the ``-b'' flag is usually used only for - %custom user-defined variable categories - %(such as the ``\$monomerid'' counter example described - %in section \ref{sec:custom_categories}). - - -\subsubsection*{The ``ttree\_assignments.txt'' file} -\label{sec:ttree_assignments} -Generally, after running moltemplate.sh, a ``ttree\_assignments.txt'' -file will be created (or updated if it is already present) -to reflect any changes you made. -(This file is usually located in the ``output\_ttree/'' directory. - It can also be located the current directory ``./''.) -You can always check this to make sure that the atom types -(or any other ttree variables) were assigned correctly. - -The ``ttree\_assignments.txt'' file has the same format -as the ``new\_assignments.txt'' file example above. - -\textit{Note:} In both files, an optional slash, ``/'', - may follow the ``@'' or ``\$'' characters, - as in ``@/atom:SPCE/O''. -(This slash is optional and indicates -the environment in which the counter is defined. -The ``@atom'' counter is defined globally. -The ``\$resid'' counter example described -in section \ref{sec:custom_categories} is not.) - -\textit{Bug-warning: Using the ``delete'' command -may cause some of the instance variables -(specifically the \$atom, \$mol, \$bond, \$angle, \$dihedral, -and \$improper variables) -to be numbered incorrectly. -However static variables (beginning with @) should always be accurate. --Andrew 2013-4-07.} - - -\subsubsection*{lttree.py and ttree.py also accept ``-a'' and ``-b'' flags} -If for some reason, you are using ``lttree.py'' or ``ttree.py'' -instead of ``moltemplate.sh'', then the ``-a'' and ``-b'' flags explained -here also work with these scripts. They are not specific to moltemplate.sh. - - - - -\subsection{Customizing the counting method using \textit{category}} -\label{sec:custom_categories} -Variables in ``.lt'' files are assigned to integers by default, -starting with 1, and incrementing by 1. -This can be overridden using the ``category'' command. -For example, to create a new variable category named ``distance'' -which starts at $0$ and increments by $0.5$, -you would include this command in your LT file: -\begin{verbatim} -category $distance(0.0, 0.5) -\end{verbatim} -(This command should \textit{not} be used with traditional counter categories - like -\textit{\$atom, \$bond, \$angle, \$dihedral, \$improper, \$mol, -@atom, @bond, @angle, @dihedral,} and \textit{@improper}.) - - %\subsection{Combining files together} - %\label{sec:combining_data_files} - %This is useful if you are combining data files from two systems together. - %For example if a previous system contains - %317982 atoms, 292106 bonds, 275790 angles, - %259474 dihedrals, and 7520 impropers, - %then the next time you run moltemplate, you would insert the following text - %at the beginning of your LT file (system.lt) - %\begin{verbatim} - %category $atom(317983, 1) - %category $bond(292107, 1) - %category $angle(275791, 1) - %category $dihedral(259475, 1) - %category $improper(7521, 1) - %\end{verbatim} - %This will avoid overwriting the settings for these - %atoms, bonds, angles, dihedrals, and impropers in the previous system. - %The corresponding ``Atoms'', ``Bonds'', ``Angles'', ``Dihedrals'', - %and ``Impropers'' from the new DATA file can be directly appended to - %same sections from the old DATA file. - %(Note that the temporary files in the ``output\_ttree/'' - %with names like ``Data Atoms'', ``Data Bonds'', ``Data Angles'', ..., - %contain only the text from these sections and should make this task easier. - %See section \ref{sec:output_ttree}. - %If you need help to combine a large number of systems together, - %contact \includegraphics[height=0.3cm]{author_email.png} - %and we can work on an automated solution. - %I would like to eventually see moltemplate be used for large systems.) - -\subsection{Creating local independent counters} -\label{sec:cpath_simple} -By default variables in a given category are always assigned -to unique integers. -This can be overridden using the ``category'' command. -For example, you might have a variable that keeps track of -the monomer in every polymer. -The first monomer in a polymer is assigned ``1'', -the second monomer, ``2'', etc, -\textit{regardless} of the number of polymer in your system. - -To do this, we can create a new variable category named ``monomerid'' which -is defined within the scope of each instance of the ``Polymer'' molecule: -\begin{verbatim} -Monomer { - write("Data Atoms") { - $atom:ca @atom:CA $monomerid:. 0.0 0.0 0.0 0.0 - $atom:cb @atom:CB $monomerid:. 0.0 1.53 0.0 0.0 - } -} - -Polymer { - category $monomerid(1,1) - monomers = Monomer[100] -} - -polymers = Polymer[10] -\end{verbatim} -In this example, there are 10 polymers containing 100 monomers each. -The ``\$monomerid'' counters will be replaced with integers in the range -$1\ldots 100$, -(not $1\ldots 1000$, as you might expect). -Because the ``\$monomerid'' counter is local to the -protein it is defined within, -``\$monomerid'' variables in other proteins do not share the same counter, -and can overlap. - -\subsection{Counting order} -\label{sec:order} -Most variables are assigned automatically. -By default static variables (@) are assigned in the order -they appear in the file (or files, if multiple LT files are included). -Subsequently, instance variables (\$) -are assigned in the order they are created during instantiation. -However you can customize the order in which they are assigned. - -\subsubsection*{Ordering} - -LT files are parsed by moltemplate.sh/lttree.py -in multiple stages. -The ``write\_once()'' and ``write()'' commands are carried out -in the static and instance phases respectively, as explained below. - -\subsubsection*{The \textit{static} phase} - -In the ``static'' phase, -``write\_once()'' statements are carried out in the order they are read -from the user's input file(s) -(regardless of whether or not they appear in nested classes). -Any ``include'' commands will effect this order. -After processing the class definitions, and carrying out -the ``write\_once()'' commands, -lttree.py begins the instantiation phase. - -\subsubsection*{The \textit{instantiation} phase} - -During this phase, lttree.py makes copies of (instantiates) classes -which were requested by the user using the ``new'' command. -During this stage, lttree.py also appends data -to files using the ``write'' command. -(In this manual, the ``write()'' and ``new'' are called instance commands.) -The sequence of alternating ``write()'' and ``new'' commands in the -order that they appear in the user's input file(s). -``new'' commands recursively invoke any instance commands for each -copy of the class they create. - %Instantiation proceeds recursively, creating new copies of classes - %which appear in ``new'' statements defined within a class. - - %\subsubsection{Instance variables ordering (\$)} - %\label{sec:order_customization} - %By default, variables with a \$ prefix - %are assigned in exactly the same order - %that the ``write()'' commands are carried out - %(as described above). - % - %\subsubsection*{The ``-order-dfs'' command} - %\textit{(This is an experimental feature as of 2012-2-13.)} - %However, if the ``-order-dfs'' command line option is selected, - %then instance variables (\$) are counted in the order they appear - %in the tree of instantiated classes (IE. the ``instance tree''), with only - %secondary regard to the order of the ``write'' commands that created them. - %Specifically, this means that the lowest numbers are assigned - %to ordinary variables defined outside any class definitions - %(a.k.a. ``global instance frame''). - %Attention is then turned to the variables belonging to - %the first class which is instantiated, - % %(IE. using the ``new'' command). - %and numbers are then assigned to these variables. - %Whenever a class contains any sub-instances, - %the variables in that sub-instance are assigned to numbers, recursively. - %(In other words, when deciding variable order, - % the tree of instantiated classes is traversed - % with a depth-first-search order.) - %Static variables (@) are effected in a similar way (see below). - % %This method of ordering pays no attention to the the order that - % %``write()'' commands would be executed, and the counting order is different. - %(For reference, this is also the order that variables are - % listed in the ``ttree\_assignments.txt'' file.) - - %\subsubsection*{The ``-order-file'' command} - %\textit{(This is an experimental feature as of 2012-2-13.)} - %If ``-order-file'' command line option is selected, - %then instance variables (\$) are primarily sorted - %according to the position that the variable first - %appears in the user input files. - %Position in the instance tree (as described above) - %is used as a secondary sorting criteria. - %After sorting, variables are then assigned - %to numbers in the order they have been sorted. - %This will not match the order that the - %``write()'' commands are carried out by lttree.py. - - -%\subsubsection*{Static variable ordering (@)} -% -%By default, static @ variables are assigned in the order that -%they appear in the user's input file -%(after any ``include'' commands have been carried out). -%This is true regardless of whether they appear in -%``write()'' or ``write\_once()'' commands, -%and whether they appear in nested classes. -%If ``-order-dfs'' is selected, then static @ variables are defined -%in the order they appear in the tree, -%with variables defined in the outermost nested class, -%(the global class named ``/'') define first. -%If this option is selected then static variables defined in -%``write\_once()'' commands are assigned to numbers first -%before any variables in ``write()'' command are processed. -%(Position in the input file is used as a secondary sort criteria.) -%On the other hand, the ``-order-file'' command line option -%(described above) does not modify the numeric ordering of static variables -%(because they are ordered according to file position by default). - -Again, the counting of instance variables (prefixed by ``\$'') -does not interfere with static variable assignment. -For example ``@atom:x'' and ``\$atom:x'' -correspond to different variables and -belong to different variable categories -(``@atom'' and ``\$atom'') -and they are assigned to numerical values independently. - - - -\section{Using \textit{lttree.py} or \textit{ttree.py} directly} -\subsection*{(bypassing moltemplate.sh)} -\label{sec:ttree} - -``moltemplate.sh'' is only a simple script which invokes ``lttree.py'', -and then combines the various output files generated by lttree.py into a -single LAMMPS input script and a data file, along with coordinate data. -``lttree.py'' then invokes ``ttree.py''. -``ttree.py'' lacks the ability to read or generate coordinates, but -is otherwise nearly identical to ``lttree.py'' and ``moltemplate.sh''. - -If in the future moltemplate.sh no longer works with some new, recently added -LAMMPS feature, you can bypass moltemplate.sh and run lttree.py -or ttree.py directly. -Everything moltemplate.sh does can essentially be done by hand with -a unix shell and a text editor. This procedure is outlined below. - - -\subsection{First run ttree.py} - -The syntax for running ``ttree.py'' is identical to the syntax for running -moltemplate.sh. The moltemplate.sh syntax is explained above. - -Unfortunately, ttree.py does not understand the -pdb, -xyz, or -raw arguments -for processing coordinate data. If you run ``ttree.py'' directly, then you -must extract the coordinate data from these files yourself and insert it into -your lammps input files manually. This is explained below. - -Example: -Go to the examples/waterSPCE/ directory and run: - -ttree.py system.lt - -This will prepare LAMMPS input files for a system of 32 water molecules. -(In this example, we are using the ``SPCE'' water model.) - -Running the command above will probably create the following files: -``Data Atoms'' (The ``Atoms'' section of a LAMMPS data file, w/o coordinates) -``Data Bonds'' (The ``Bonds'' section of a LAMMPS data file) -``Data Angles'' (The ``Angles'' section of a LAMMPS data file) -``Data Masses'' (The ``Masses'' section of a LAMMPS data file) -``In Init'' (The ``Initialization'' section of a LAMMPS input script.) -``In Settings'' (The ``Settings'' section of a LAMMPS input script, which typically - contains force-field parameters, group defs, and constraints) -``Data Boundary'' (The ``Periodic Boundary Conditions'' section of a LAMMPS data file.) -``ttree\_assignments.txt'' (Variable assignments. See ``customization'' section.) - - -This data can be easily combined into a single LAMMPS data file and a -single lammps input script later on, using a text editor, or the unix -``cat'' and ``paste'' commands. - -It may also create these files: -``Data Angles By Type'', -``Data Dihedrals By Type'', -``Data Impropers By Type''. -These files tell moltemplate how to automatically generate bonded-interactions -by atom and bond type. They must be converted to lists of -angles, dihedrals, and impropers, using the ``nbody\_by\_type.py'' utility - %(and stored in files named - % ``Data Angles'' ``Data Dihedrals'' and ``Data Impropers''), -(as explained in appendix \ref{sec:nbody_by_type}). - - -\subsection{Then create a LAMMPS data file} - -Create a new file (``system.data'' in this example), -and paste the following text into it: - -\subsubsection*{Create the ``header'' section} -Example: -\begin{verbatim} -LAMMPS Description - - 96 atoms - 64 bonds - 32 angles - 0 dihedrals - - 2 atom types - 1 bond types - 1 angle types - 0 dihedral types - - 0.000000 9.043 xlo xhi - 0.000000 15.663 ylo yhi - 0.000000 7.361 zlo zhi -\end{verbatim} -If you use ttree.py, will have to count the number of -atoms, bonds, and atom types, bond types etc. yourself. - -Note: the numbers in the ``xlo xhi'' ``ylo yhi'' ``zlo zhi'' lines determine the -simulation box size, and will vary from system to system. -If ttree created a file named ``Data Boundary'', you can copy this information from there. -(Triclinic cells have a fourth line containing the ``xy xz yz'' parameters.) -(If you have a .PDB file, these boundary box numbers are in the ``CRYST1'' -line near the beginning of the file.) - - -Once you've created the ``header'' section of the data file, -paste the other sections to the end of your LAMMPS data file -(with the appropriate section headings and blank lines). -\begin{verbatim} -echo "" >> system.data -echo "Atoms" >> system.data -echo "" >> system.data -cat "Data Atoms" >> system.data -echo "" >> system.data -echo "Bonds" >> system.data -echo "" >> system.data -cat "Data Bonds" >> system.data -echo "" >> system.data -echo "Angles" >> system.data -echo "" >> system.data -cat "Data Angles" >> system.data -echo "" >> system.data -echo "Masses" >> system.data -echo "" >> system.data -cat "Data Masses" >> system.data -echo "" >> system.data -\end{verbatim} - -Depending on your system, you may also have these files as well: -``Data Dihedrals'' -``Data Impropers'' -``Data Bond Coeffs'' -``Data Angle Coeffs'' -``Data Dihedral Coeffs'' -``Data Improper Coeffs''. -If so, then then append them to the end of your data file as well. -(There are numerous other optional sections for ``class2'' force-fields. - Exotic atom styles also require their own sections - such as ``lines'' ``ellipsoids'' and ``triangles''. - Consult the LAMMPS documentation for details on these as well.) - - -\subsection{Now create the LAMMPS input script} - -\begin{verbatim} -echo "include \"In Init\"" > system.in -echo "read_data system.data" >> system.in -echo "include \"In Settings\"" >> system.in -\end{verbatim} -Lastly, you have to worry about supplying the atomic coordinates. -(Unlike moltemplate, ttree.py does not handle atom coordinates.) - -The following commands are useful for extracting coordinates from PDB or XYZ -files and converting them to LAMMPS input script commands: - -\subsection{Extract coordinates} -To extract coordinates from a .PDB file (``file.pdb''), use: - -\begin{verbatim} -awk '/^ATOM |^HETATM/{print substr($0,31,8) \ - " "substr($0,39,8) \ - " "substr($0,47,8)}' \ - < file.pdb \ - > tmp_atom_coords.dat -\end{verbatim} -\textit{(Note: There should be two spaces following the word ``ATOM'' above.)} -%between ``ATOM'' and ``$|$\textasciicircum{}HETATOM'' above.)} - - -To extract coordinates from an XYZ file (``file.xyz''), use: -\begin{verbatim} -awk 'function isnum(x){return(x==x+0)} \ - BEGIN{targetframe=1;framecount=0} \ - {if (isnum($0)) {framecount++} else \ - {if (framecount==targetframe) { \ - if (NF>0) { \ - if ((NF==3) && isnum($1)) { \ - print $1" "$2" "$3} \ - else if ((NF==4) && isnum($2)) { \ - print $2" "$3" "$4} }}}}' \ - < file.xyz \ - > tmp_atom_coords.dat -\end{verbatim} - -\subsection{Convert the coordinate file to LAMMPS input script format} - -\begin{verbatim} -awk '{if (NF>=3) { \ - natom++; print "set atom "natom" x "$1" y "$2" z "$3" "}}' \ - < tmp_atom_coords.dat \ - >> system.in.coords -\end{verbatim} -Finally import ``system.in.coords'' in your lammps input script using: -\begin{verbatim} -echo "include \"system.in.coords\"" >> system.in -\end{verbatim} - - -\section{Using the \textit{nbody\_by\_type.py} utility} -\subsection*{(bypassing moltemplate.sh)} -\label{sec:nbody_by_type_utility} - -moltemplate.sh uses the ``nbody\_by\_type.py'' utility -to generate many-body interactions between bonded atoms -by atom type. -In the event that moltemplate.sh crashes or is not up-to-date with LAMMPS, -you can assign interactions by type by manually invoking nbody\_by\_type.py -yourself. - - -As an example, the following command will generate a file ``Angles'' -containing lines of text which should eventually be pasted into the ``Angles'' -section of a LAMMPS data file: -\begin{verbatim} -nbody_by_type Angles \ - -atoms "Data Atoms" \ - -bonds "Data Bonds" \ - -subgraph "nbody_Angles.py" \ - -nbodybytype "Data Angles By Type" \ - > "Data Angles" -\end{verbatim} - -For dihedral or improper interactions, repeat the command above, and -replace ``Angles'' with ``Dihedrals'', or ``Impropers'' everywhere. - -\textit{Note: -The above instructions work assuming that you do not use any -wildcard characters (``*'' or ``?'') -or regular expressions -in your ``Angles By Type'' section. -If you use wildcards or regular expressions, -then you must run the program this way: -} -\begin{verbatim} -nbody_by_type Angles \ - -atoms "Data Atoms.template" \ - -bonds "Data Bonds.template" \ - -subgraph "nbody_Angles.py" \ - -nbodybytype "Data Angles By Type.template" \ - > "Data Angles.template" -\end{verbatim} -\textit{ -Afterwards, you must then replace each variable in the -``Angles.template'' file with the appropriate integer -before you copy the contents into the LAMMPS data file. -(The ttree\_render.py program may be useful for this. - Open the moltemplate.sh file with a text editor to - see how this was done.) -} - -Note that ``Data Atoms'', and ``Data Bonds'' refer to files which are normally -created by ``ttree.py'' or ``lttree.py'' which -contain atom and bond data in LAMMPS data file format, respectively. -Similarly ``Data Angles By Type'' refers to a file -containing instructions for how to automatically generate angles by atom type. -(Again, this would typically be generated by running ``ttree.py'' or - ``lttree.py'' on an LT file containing a block of text wrapped - inside a ``write\_once('Data Angles By Type')'' command.) - -Note: if you already have existing ``Data Angles'', you can add them to -the list of angle interactions created by nbody\_by\_type.py. - -\begin{verbatim} -nbody_by_type Angles \ - -atoms "Data Atoms" \ - -bonds "Data Bonds" \ - -subgraph "nbody_Angles.py" \ - -nbodyfile "Data Angles" \ - -nbodybytype "Data Angles By Type" \ - > extra_Angles.tmp -cat extra_Angles.tmp "Data Angles" > new_Angles -mv -f new_Angles "Data Angles" -rm -f extra_Angles.tmp -\end{verbatim} - - -\subsection{Usage} -For reference, the complete man page for the ``nbody\_by\_type.py'' -command is included below. -\begin{verbatim} - nbody_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS) - data file containing bonded many-body interactions by atom type - (and bond type), and generates a list of additional interactions - in LAMMPS format consistent with those type (to the standard out). - - Typical Usage: - - nbody_by_type.py X < old.data > new.data - - --or-- - - nbody_by_type.py X \ - -atoms atoms.data \ - -bonds bonds.data \ - -subgraph "nbody_X.py" \ - -nbody X.data \ - -nbodybytype X_by_type.data - > new_X.data - - In both cases "X" denotes the interaction type, which - is either "Angles", "Dihedrals", or "Impropers". - Support for other interaction types can be added by the user. See below. - - Note: The optional "-subgraph" argument allows you to customize the - rules used to match and generate interactions of that type. - It is optional, and is only useful for forcefields which - use non-standard dihedral or improper atom-order convetions.) - - -------- Example 1 ------- - - nbody_by_type.py X < old.data > new.data - - In this example, nbody_by_type.py reads a LAMMPS data file - "orig.data", and extracts the relevant section ("Angles", - "Dihedrals", or "Impropers"). It also looks a section named "X By Type", - (eg. "Angles By type", "Impropers By type", "Impropers By type") - which contains a list of criteria for automatically defining additional - interactions of that type. For example, this file might contain: - - Angle By Type - - 7 1 2 1 * * - 8 2 2 * * * - 9 3 4 3 * * - - The first column is an interaction type ID. - The next 3 columns are atom type identifiers. - The final 2 columns are bond type identifiers. - The * is a wildcard symbol indicating there is no preference for bond types - in this example. (Optionally, regular expressions can also be used to - define a type match, by enclosing the atom or bond type in / slashes.) - - The first line tells us to that there should be a 3-body "Angle" - interaction of type "7" whenever an atom of type 1 is bonded to an atom - of type "2", which is bonded to another atom of type "1" again. - The second line tells us that an angle is defined whenever three atoms - are bonded together and the first two are of type "2". - (Redundant angle interactions are filtered.) - - New interactions are created for every group of bonded - atoms which match these criteria if they are bonded together - in the relevant way for that interaction type (as determined by - nbody_X.py), and printed to the standard output. For example, - suppose you are automatically generating 3-body "Angle" interactions using: - - nbody_by_type Angles < old.data > new.data - - The file "new.data" will be identical to "old.data", however the - "Angles By Type" section will be deleted, and the following lines of - text will be added to the "Angles" section: - - 394 7 5983 5894 5895 - 395 7 5984 5895 5896 - 396 7 5985 5896 5897 - : : : : : - 847 9 14827 14848 14849 - - The numbers in the first column are counters which assign a ID to - every interaction of that type, and start where the original "Angles" - data left off (New angle ID numbers do not overlap with old ID numbers). - The text in the second column ("7", "9", ...) matches the text from the - first column of the "Angle By Type" section of the input file. - - -------- Example 2 ------- - - nbody_by_type.py X \ - -atoms atoms.data \ - -bonds bonds.data \ - -subgraph "nbody_X.py" \ - -nbody X.data \ - -nbodybytype X_by_type.data \ - > new_X.data - - In particular, for Angle interactions: - - nbody_by_type.py Angles \ - -atoms atoms.data \ - -bonds bonds.data \ - -subgraph "nbody_Angles.py" \ - -nbody angles.data \ - -nbodybytype angles_by_type.data \ - > new_Angles.data - - When run this way, nbody_by_type.py behaves exactly the same way - as in Example 1, however only the lines of text corresponding to - the new generated interactions are printed, (not the entire data file). - Also note, that when run this way, nbody_by_type.py does not read the - LAMMPS data from the standard input. Instead, it reads each section of - the data file from a different file indicated by the arguments following - the "-atoms", "-bonds", "-nbody", and "-nbodybytype" flags. - - "Angles" is a 3-body interaction style. So when run this way, - nbody_by_type.py will create a 5 (=3+2) column file (new_Angles.data). - -Note: the atom, bond and other IDs/types in need not be integers. - -Note: This program must be distributed with several python modules, including: - nbody_Angles.py, nbody_Dihedrals.py, and nbody_Impropers.py. These - contain bond definitions for angular, dihedral, and improper interactions. -\end{verbatim} - -\subsection{Custom bond topologies} -\label{sec:nbody_by_type_custom} - Currently nbody\_by\_type.py can detect and generate ``Angle'' -and ``Dihedral'' interactions between 3 and 4 consecutively bonded atoms. -It can also generate ``Improper'' interactions between 4 atoms bonded -with a T-shaped topology (one central atom with 3 branches). -The nbody\_by\_type.py script imports external modules named -``nbody\_Angles.py'', ``nbody\_Dihedrals.py'', and ``nbody\_Impropers.py'' -to help it detect angles, dihedrals, and improper interactions automatically. -In case any new interaction types are ever added to LAMMPS, -it is easy to define new bonded interaction types by supplying -a new ``nbody\_X.py'' python modules. -These python files are usually only a few lines long. -Copy one of the existing modules -``nbody\_Angles.py'', ``nbody\_Dihedrals.py'', or ``nbody\_Impropers.py'') -and modify it to the subgraph inside to match the bonded network -that you want to search for. - - - - - -\section{Variable syntax details} -\label{sec:adv_variable_syntax} - -Counter variables have names like: - -\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}} - -or - -@\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}} - -(Note: All of the variable examples in this appendix can refer to either -static @ variables or instance \$ variables. Both variable types obey the -same syntax rules. For brevity, only the instance \$ variables are shown.) - -All counter variables have 3 parts: - -\begin{list}{} -\item -\textit{\textbf{cpath}}, the category scope object (which is usually omitted) -\item -\textit{\textbf{catname}}, the category name -\item -\textit{\textbf{lpath}}, the ``leaf path''. - This includes the variable's name and (optionally) - the location of that variable in the object tree relative - to the object in which the variable is referenced - (the current-context object) -\item -\end{list} - -Typically the \textit{\textbf{cpath}} is omitted, -in which case it means that the category has global scope. -\textit{(This is true for all of the standard counter variable types: -``@atom'', ``\$atom'', ``\$mol'', -``@bond'', ``\$bond'', -``@angle'', ``\$angle'', -``@dihedral'', ``\$dihedral'', -``@improper'', and ``\$improper''.)} -However the \textit{\textbf{cpath}} can be specified -explicitly, as in this example: ``\$/atom:'' -(``/'' denotes explicitly that the counter has global scope). -Another example with an explicit \textit{\textbf{cpath}} is -the custom local counter variable named ``\$/proteins[5]/monomerid:.'' -(See section \ref{sec:cpath_simple}.) -In this example, the \textit{\textbf{cpath}} is ``\$/proteins[5]'', the -\textit{\textbf{catname}} is ``monomerid'', -and the \textit{\textbf{lpath}} is ``.''. -(In section -\ref{sec:cpath_simple}, -we never explicitly specified the \textit{\textbf{cpath}}. -This is a source of confusion. -When \textit{\textbf{cpath}} is omitted, -then the program searches up the tree for an ancestor node -containing a category with a matching \textit{\textbf{catname}}. Consequently -the \textit{\textbf{cpath}} rarely ever needs to be stated explicitly. -See section \ref{sec:variables_shorthand} for more details.) - - -\subsection{General variable syntax} -The ellipsis (``...'') commonly appears in counter variables -(or it is implied). The most complex and general variable syntax is: - -\$\textit{\textbf{cpath}}/.../\textit{\textbf{catname}}:\textit{\textbf{lpath}} - -This means: find the closest ancestor of the \textit{\textbf{cpath}} object containing a category named ``\textit{\textbf{catname}}''. This ancestor determines the category's scope. Counter variables in this category are local to ancestors of that object. In this usage example, \textit{\textbf{lpath}} identifies the location of the variable's corresponding ``leaf'' object -relative to the category scope object (\textit{\textbf{cpath}}). -On the other hand, if the the category's scope (\textit{\textbf{cpath}}) -was not explicitly stated by the user (which is typical), -then the \textit{\textbf{lpath}} identifies the location of the leaf object relative to -the object in which the variable was referenced -(the current-context ``.''). - -\subsection{Variable shorthand equivalents} -\label{sec:variables_shorthand} - -\subsubsection*{\$\textit{\textbf{catname}}:\textit{\textbf{lpath}} is equivalent to ``\$.../\textit{\textbf{catname}}:\textit{\textbf{lpath}}''} - %\label{sec:variables_shorthand_catname:lpath} -This means: find the closest direct ancestor of the current object containing a category whose name matches \textit{\textbf{catname}}. If not found, create a new category (at the global level). \textit{This is the syntax used most frequently in LT files.} - -If the colon is omitted, as in \$\textit{\textbf{lpath}}/\textit{\textbf{catname}}, -then it is equivalent to: \$\textit{\textbf{catname}}:\textit{\textbf{lpath}}. -Again, in these cases, \textit{\textbf{lpath}} is a path which is relative to the object -in which the variable was referenced. - -If \$\textit{\textbf{lpath}} is omitted, then this is equivalent to \$\textit{\textbf{catname}}:. In other words, the the leaf node is the current node, ``.''. (This syntax is often used to count keep track of molecule ID numbers. You can use the counter variable ``\$mol'' to keep track of the current molecule id number, because it counts the molecular objects in which this variable was defined. In this case the name of the category is ``mol''. As in most examples, the category object, \textit{\textbf{cpath}}, is not specified. This means the category object is automatically global. A global category object means that every molecule object is given a unique ID number which is unique for the entire system, not just unique within some local molecule. As a counter-example, consider amino acid residue counters. Each amino acid in a protein can be assigned a residue ID number which identifies it within a single protein chain. However because their category was defined locally at the protein level, these residue ID numbers are not global, and are not uniquely defined if there are multiple protein chains present.) (See section \ref{sec:cpath_simple} for details.) - - - -\subsubsection*{\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}}/...} -\textit{(SHORTHAND equivalent)} - %\label{sec:variables_shorthand_catname:lpath_ellipsis} - -Find the category name and object corresponding to ``\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:'' -(see above) -If \$\textit{\textbf{cpath}}/ is blank, then search for an ancestor with a category whose name matches \textit{\textbf{catname}}, as described above. -To find the variable's corresponding ``leaf object'', start from the CURRENT object (not the category object). If \textit{\textbf{lpath}} is not empty, follow \textit{\textbf{lpath}} to a new position in the tree. Otherwise, start at the current object. (An empty \textit{\textbf{lpath}} corresponds to the current object.) From this position in the object tree search for a direct ancestor which happens to also be ``leaf object'' for some other variable which belongs to the desired category. If no such variable is found, then ttree creates a new variable whose leaf object is the object at the \textit{\textbf{lpath}} position, and put it in the desired category. - -\subsubsection*{\$\textit{\textbf{lpath}}/.../\textit{\textbf{catname}} is equivalent to \$\textit{\textbf{catname}}:\textit{\textbf{lpath}}/...} -\textit{(SHORTHAND equivalent)} - %\label{sec:variables_shorthand_lpathSellipsisScatname} - -If \textit{\textbf{lpath}} is omitted, then start from the current node. -(In the molecular examples, ``\$.../mol'' is a variable whose category name is ``mol''. The ``leaf object'' for the variable is either the current object in which this variable was defined, OR a direct ancestor of this object which has been assigned to a variable belonging to the category named ``mol''. In this way large objects (large molecules) can be comprised of smaller objects, without corrupting the ``mol'' counter which keeps track of which molecule we belong to. In other words, ``\$.../mol'' unambiguously refers to the ID\# of the large molecule to which this sub-molecule belongs (regardless of however many layers up that may be).) - -\subsubsection*{\$\textit{\textbf{cpath}}/\textit{\textbf{catname}}:\textit{\textbf{lpath}}} - %\label{sec:variables_shorthand_cpathScatname:lpath} -\textit{Variables in the output\_ttree/ttree\_assignments.txt file - use the this syntax.} - -If the user explicitly specifies the path leading up to the cat node, and avoids using ``...'', then \textit{\textbf{lpath}} is interpreted relative to the category object, not the current object (however \textit{\textbf{cpath}} is interpreted relative to the current object). This happens to be the format used in the ``ttree\_assignments.txt'' file (although you can use it anywhere else in an ``.LT'' file). In ``ttree\_assignments.txt'' file, \textit{\textbf{cpath}} is defined relative to the global object. The variables in that file always begin with ``\$/'' or ``@/''. The slash at the beginning takes us to the global environment object (to which all the other objects belong). (Since the variables in the ``ttree\_assignments.txt'' always begin with ``\$/'' or ``@/'', this distinction is usually not important because the category object for most variables usually is the ``global'' root object.) - - - -\bibliography{refs.bib} - -\end{document} - diff --git a/tools/moltemplate/doc/moltemplate_manual_src/random_2bead.jpg b/tools/moltemplate/doc/moltemplate_manual_src/random_2bead.jpg deleted file mode 100644 index f67da797f1..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/random_2bead.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/random_3bead.jpg b/tools/moltemplate/doc/moltemplate_manual_src/random_3bead.jpg deleted file mode 100644 index 15d7b29676..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/random_3bead.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/random_heteropolymer.jpg b/tools/moltemplate/doc/moltemplate_manual_src/random_heteropolymer.jpg deleted file mode 100644 index cc6822e7b3..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/random_heteropolymer.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/refs.bib b/tools/moltemplate/doc/moltemplate_manual_src/refs.bib deleted file mode 100644 index fd5276aaff..0000000000 --- a/tools/moltemplate/doc/moltemplate_manual_src/refs.bib +++ /dev/null @@ -1,161 +0,0 @@ -@STRING{CELL="Cell"} -@STRING{JMB="J. Mol. Biol."} -@STRING{BIOCHEMISTRY="Biochemistry"} -@STRING{BIOPHYSICALCHEMISTRY="Biophys. Chem."} -@STRING{JCP="J. Chem. Phys."} -@STRING{PNAS="Proc. Natl. Acad. Sci. USA"} -@STRING{BIOPOLYMERS="Biopolymers"} -@STRING{SCIENCE="Science"} -@STRING{MMBR="Microbiol. Mol. Biol. R."} -@STRING{NATURE="Nature"} -@STRING{NATSTRUCTBIOL="Nat. Struct. Biol."} -@STRING{NATBIOTECHNOL="Nat. Biotechnol."} -@STRING{JBIOLCHEM="J. Biol. Chem."} -@STRING{JSTRUCTBIOL="J. Struct. Biol."} -@STRING{FOLDINGANDDESIGN="Folding and Design"} -%@STRING{PROTSTRFUNCGEN="Prot. Str. Func. Gen."} -@STRING{PROTSTRFUNCGEN="Proteins"} -@STRING{PRL="Phys. Rev. Lett."} -@STRING{TIBS="Trends in Biochem. Sci."} -@STRING{EMBOJ="EMBO J."} -@STRING{FEBS="FEBS Letters"} -@STRING{FASEB="FASEB"} -@STRING{JBIOCHEMTOXICOL="J. Biochem. Toxicol."} -@STRING{CRBMB="Crit. Rev. Biochem. Mol. Biol."} -@STRING{CHEMREV="Chem. Rev."} -@STRING{ANNUREVBIOCHEM="Annu. Rev. Biochem."} -% ------------------ books ---------------------- - - -@INBOOK{vanKampenBook, - AUTHOR="van Kampen, N. G.", - TITLE="Stochastic Processes in Physics and Chemistry, 2nd Edition", - PUBLISHER="North Holland", - PAGES={96--127}, - MONTH="July", - DAY="1", - YEAR=2001 -} - - -@ARTICLE{LAMMPS, - AUTHOR="S. Plimpton", - TITLE="Fast Parallel Algorithms for Short-Range Molecular Dynamics", - JOURNAL="J. Comp. Phys.", - VOLUME=117, - PAGES={1--19}, - YEAR="1995", - NOTE={\url{http://lammps.sandia.gov/}} -} - - -@ARTICLE{packmol, - AUTHOR="Martínez, L. and Andrade, R. and Brigin, E. G. and Martínez, J. M.", - TITLE="Packmol: A package for building initial configurations for molecular dynamics simulations.", - JOURNAL="J. Comp. Chem.", - VOLUME=30, - NUMBER=13, - PAGES={2157--2164}, - YEAR=2009, - NOTE={\url{http://www.ime.unicamp.br/~martinez/packmol/}} -} - - -%% The primary VMD citation, should be used by all publications using VMD -@article{VMD, - author={William Humphrey and Andrew Dalke and Klaus Schulten}, - title={{VMD} -- {V}isual {M}olecular {D}ynamics}, - journal={Journal of Molecular Graphics}, - year=1996, - volume=14, - pages={33-38}, - tbstatus={Published.}, - techrep={}, - tbreference={222}, - NOTE={\url{http://www.ks.uiuc.edu/Research/vmd}} -} - -%% Interactive Molecular Dynamics, cited by papers doing IMD simulations -@inproceedings{VMDIMD, - author={John Stone and Justin Gullingsrud and Paul Grayson and Klaus Schulten}, - title={A System for Interactive Molecular Dynamics Simulation}, - booktitle={2001 ACM Symposium on Interactive 3D Graphics}, - publisher={ACM SIGGRAPH}, - address={New York}, - editor={John F. Hughes and Carlo H. S\'equin}, - pages={191-194}, - year={2001}, - note={}, - tbreference={304}, - tbstatus={Published.}, - annote={This symposium took place between March 19-21, 2001. {ISBN} 1-58113-292-1.} -} - -@MISC{topotools, - AUTHOR="Axel Kohlmeyer", - TITLE="{The TopoTools VMD plugin}", - HOWPUBLISHED={\url{http://sites.google.com/site/akohlmey/software/topotools/}} -} - - -@MISC{pizzapy, - AUTHOR="Steve Plimpton", - TITLE="{The Pizza.py toolkit}", - HOWPUBLISHED={\url{http://www.cs.sandia.gov/~sjplimp/pizza.html}} -} - - -@ARTICLE{TraPPE, - AUTHOR="Marcus G. Martin and J. Ilja Siepmann", - TITLE="Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes", - JOURNAL="J. Phys. Chem. B", - VOLUME=102, - NUMBER=14, - PAGES={2569--2577}, - YEAR=1998 -} - - -@ARTICLE{Raviv++SafinyaBiophysJ2007, - AUTHOR="Uri Raviv and Toan Nguyen and Rouzbeh Ghafouri and Daniel J. Needleman and Youli Li and Herbert P. Miller and Leslie Wilson and Robijn F. Bruinsma and Cyrus R. Safinya", - TITLE="Microtubule Protofilament Number Is Modulated in a Stepwise Fashion by the Charge Density of an Enveloping Layer", - JOURNAL="Biophys. J.", - VOLUME=92, - NUMBER=1, - PAGES={278--287}, - YEAR="2007", - MONTH={January}, - DAY={1} -} - - -@ARTICLE{Raviv++SafinyaPNAS2005, - AUTHOR="Uri Raviv and Daniel J. Needleman and Youli Li and Herbert P. Miller and Leslie Wilson and Cyrus R. Safinya", - TITLE="Cationic liposome-microtubule complexes: Pathways to the formation of two-state lipid-protein nanotubes with open or closed ends", - JOURNAL="Proc. Natl. Acad. Sci. USA", - VOLUME=102, - NUMBER=32, - PAGES={11167--11172}, - YEAR="2005", - MONTH={August}, - DAY={9} -} - -@ARTICLE{Berendsen++StraatsmaJPhysChem1987, - AUTHOR="H. J. C. Berendsen and J. R. Grigera and T. P. Straatsma", - TITLE="The Missing Term in Effective Pair Potentials", - JOURNAL="J. Phys. Chem.", - VOLUME=91, - NUMBER=24, - PAGES={6269--6271}, - YEAR="1987", -} - - -@ARTICLE{Klimov+ThirumalaiPRL1997, - AUTHOR="Klimov, D. K. and Thirumalai, D.", - JOURNAL="Phys. Rev. Lett.", - VOLUME=79, - PAGES={317--320}, - YEAR="1997" -} diff --git a/tools/moltemplate/doc/moltemplate_manual_src/single_water_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/single_water_LR.jpg deleted file mode 100644 index 7961fa3b53..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/single_water_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/tether.jpg b/tools/moltemplate/doc/moltemplate_manual_src/tether.jpg deleted file mode 100644 index c7673b2cc8..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/tether.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/waterSPCEx1000_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/waterSPCEx1000_LR.jpg deleted file mode 100644 index b3d6f05d51..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/waterSPCEx1000_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/moltemplate_manual_src/waterSPCEx1000_t=25_LR.jpg b/tools/moltemplate/doc/moltemplate_manual_src/waterSPCEx1000_t=25_LR.jpg deleted file mode 100644 index 56344f9573..0000000000 Binary files a/tools/moltemplate/doc/moltemplate_manual_src/waterSPCEx1000_t=25_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/doc/utils/docs_dump2data.txt b/tools/moltemplate/doc/utils/docs_dump2data.txt deleted file mode 100644 index 2a29ba38d1..0000000000 --- a/tools/moltemplate/doc/utils/docs_dump2data.txt +++ /dev/null @@ -1,121 +0,0 @@ - (Rough-draft documentation for dump2data.py and raw2data.py) - - ---- Description ---- - -"dump2data.py" was originally designed to convert dump files into LAMMPS DATA format (for restarting a simulation from where it left off). However it also reads and writes .XYZ and .RAW (simple 3-column text format) files also. - - Comparison with pizza.py: -This script duplicates some of the tools in pizza.py, but you don't have to learn python to use it. If you are willing to learn a little python, pizza.py, can handle more general dump files which might cause dump2data.py to crash (eg "atom_style tri"). Unlike "dump2data.py", pizza.py is maintained by the lammps team: -http://pizza.sandia.gov/doc/Manual.html - - ----- General Usage ----- - -General usage: - -dump2data.py [old_data_file -xyz -raw -last -t time -tstart ta -tstop tb -interval n -multi -center -scale x -atomstyle style] < DUMP_FILE > OUTPUT_FILE - - ----- examples ----- - - If your LAMMPS dump file is named "traj.lammpstrj", you can -extract the coordinates this way: - -dump2data.py -xyz < traj.lammpstrj > traj.xyz - -This generates a 3-column text file containing the xyz coordinates on each line of each atom (sorted by atomid). If there are multiple frames in the trajectory file, it will concatenate them together this way: - -8192 -LAMMPS data from timestep 50000 -1 -122.28 -19.2293 -7.93705 -2 -121.89 -19.2417 -8.85591 -3 -121.6 -19.2954 -7.20586 -: : : : -8192 -LAMMPS data from timestep 100000 -1 -121.59 -20.3273 -2.0079 -2 -122.2 -19.8527 -2.64669 -3 -120.83 -19.7342 -2.2393 - -(When using the "-raw" argument to create simple 3-column .RAW files, blank lines are used to delimit different frames in the trajectory.) - ----- optional command line arguments --- - -If you want to select a particular frame from the trajectory, use: - -dump2data.py -xyz -t 10000 < traj.lammpstrj > coords.xyz - -To select the most recent (complete) frame, use: - -dump2data.py -xyz -last < traj.lammpstrj > coords.xyz - -(If the last frame is incomplete, this script will attempt to use the previous frame.) - -If you want to select multiple frames, but there are too many frames in your trajectory, you can run dump2data.py this way... - -dump2data.py -xyz -interval 10000 < traj.lammpstrj > traj.xyz - -...to indicate the desired interval between frames (it must be a multiple of -the save interval). You can also use "-tstart 500000 and "-tstop 1000000" arguments to limit the output to a particular range of time. (500000-1000000 in this example). - ---- creating DATA files --- - -"dump2data.py" can also create lammps DATA files. You must supply it with an existing DATA file containing the correct number of atoms and topology information. - -If your coordinates are stored in a DUMP file (eg "traj.lammpstrj"), you can create a new data file this way: - -dump2data.py -t 10000 data_file < traj.lammpstrj > new_file - -Again, in this example, "10000" is the timestep for the frame you have selected. You can use "-last" to select the last frame. If you do not specify the frame you want, multiple data files may be created... - -Creating multiple data files: -The "-multi" command line argument tells "dump2data.py" to generate a new data file for each frame in the trajectory/dump-file. Those files will have names ending in ".1", ".2", ".3", ... (If you use the "-interval" argument, frames in the trajectory whose timestep is not a multiple of the interval will be discarded.) I can't remember if this behavior is switched on by default. - -Reading simple 3-column coordinate files: -If you have a file containing only the coordinates of the atoms (in sorted order), you can use "raw2data.py" to create a data file with those atoms coordinates. - -raw2data.py -atomstyle ATOMSTYLE data_file < coords.raw > new_data_file - -(where ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" discussed earlier. Warning: "raw2data.py" is not a stand-alone script. Make sure raw2data.py is located in the same directory with dump2data.py.) - ---- scaling and centering coordinates --- - --center - This will center the coordinates around the geometric center, so that the average position of the atoms in each frame is located at the origin. (This script attempts to pay attention to the periodic image flags. As such, I think this script works with triclinic cells, but I have not tested that feature carefully.) - --scale 1.6 - This will multiply the coordinates by a constant (eg "1.6") (Please email me if this fails with periodic image flags.) - ----- limitations ---- - -Speed. -The program is somewhat slow, although it should be able to handle big trajectories. If speed is important to you, you probably should write your own custom script or use pizza.py which might be faster. - -triclinic cells - Support for triclinic cells has been added, but not tested. - -exotic atom_styles - - This script was designed to work with point-like atoms, and it extracts the x,y,z (and if present vx,vy,vz velocity) degrees of freedom and (by default) copies it to the new data being created by this script. - -By default, this script assumes you are using "atom_style full". -If you are using some other atom style (eg "hybrid bond dipole"), then you can try to run it this way: - -dump2data.py -t 10000 \ - -atomstyle "hybrid bond dipole" \ - old_data_file < traj.lammpstrj > new_data_file - -In general, the -atomstyle argument can be any of the atom styles listed in the -table at: -http://lammps.sandia.gov/doc/atom_style.html -...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid", or any hybrid combination of these styles. (When using hybrid atom styles, you must enclose the argument in quotes, for example: "hybrid sphere dipole") -Warning: I have not tested using dump2data.py with exotic (non-point-like) atom -styles. (I suspect that the script will not crash, but the dipole orientations -will not be updated.) - -You can also customize the order columns you want to appear in that file using -atomstyle â€molid x y z atomid atomtype mux muy muzâ€, but again, I don't think the mux, muy, muz information in the new data file will be accurate. - -I also strongly suspect that "dump2data.py" does not currently work with the "tri", "ellipsoid", and new "body" styles. - -Again, try using pizza.py if you are simulating systems with exotic data types. -http://pizza.sandia.gov/doc/Manual.html - -I hope this is useful to someone. diff --git a/tools/moltemplate/doc/utils/docs_extract_lammps_data.txt b/tools/moltemplate/doc/utils/docs_extract_lammps_data.txt deleted file mode 100644 index 0e1bf1ae26..0000000000 --- a/tools/moltemplate/doc/utils/docs_extract_lammps_data.txt +++ /dev/null @@ -1,59 +0,0 @@ -extract_lammps_data.py is a simple script which extracts sections of text from -a LAMMPS data file. (Of coarse, you can accomplish the same thing with a text -editor, but this script turns it into a one-line command.) - -Typical usage: - -extract_lammps_data.py SECTION_NAME < FILE.DATA > EXCERPT.TXT - -This extracts a section from a LAMMPS data file and saves it in EXCERPT.TXT. - -More general usage: - -extract_lammps_data.py [-n] SECTION_LIST < FILE.DATA > EXCERPT.TXT - -The SECTION_LIST is a list of sections you want in your output file -(eg "EXCERPT.TXT"). Each section must be a quoted-string, and spaces -(not commas) should separate each section name. - -The optional "-n" flag negates the selection. (Selecting instead, everything -except the sections you listed.) - -Examples: - -extract_lammps_data.py "Atoms" < FILE.DATA > Atoms.txt -extract_lammps_data.py "Header" < FILE.DATA > Header.txt -extract_lammps_data.py -n "Header" < FILE.DATA > everything_except_Header.txt - -extract_lammps_data.py "Bonds" "Angles" "Dihedrals" "Impropers" \ - < FILE.DATA > topology.txt - -extract_lammps_data.py "Pair Coeffs" "Bond Coeffs" "Angle Coeffs" \ - "Dihedral Coeffs" "Improper Coeffs" \ - < FILE.DATA > force_field.txt - - -The following section names are allowed: - -"Header" # The header section at the beginning of the file. -"Atoms" -"Masses" -"Bonds" -"Bond Coeffs" -"Angles" -"Angle Coeffs" -"Dihedrals" -"Dihedral Coeffs" -"Impropers" -"Improper Coeffs" -"BondBond Coeffs" # class2 angles -"BondAngle Coeffs" # class2 angles -"MiddleBondTorsion Coeffs" # class2 dihedrals -"EndBondTorsion Coeffs" # class2 dihedrals -"AngleTorsion Coeffs" # class2 dihedrals -"AngleAngleTorsion Coeffs" # class2 dihedrals -"BondBond13 Coeffs" # class2 dihedrals -"AngleAngle Coeffs" # class2 impropers -"Angles By Type" # moltemplate-specific. (not standard LAMMPS) -"Dihedrals By Type" # moltemplate-specific. (not standard LAMMPS) -"Angles By Type' # moltemplate-specific. (not standard LAMMPS) diff --git a/tools/moltemplate/doc/utils/docs_genpoly_lt.txt b/tools/moltemplate/doc/utils/docs_genpoly_lt.txt deleted file mode 100644 index 31a0359b6d..0000000000 --- a/tools/moltemplate/doc/utils/docs_genpoly_lt.txt +++ /dev/null @@ -1,206 +0,0 @@ -Explanation: - - Generate a moltemplate file containing a definition of a Polymer - molecule containing monomers located at the positions specified in - "coords.raw" (a 3-column text file). Monomers will be rotated so - that they point along the polymer axis direction (see "-dir-indices") - with an optional helical twist added (see "-helix"). Users can - specify one or more bonds connecting each monomer to the next monomer - (see "-bond"). Similarly, 3-body and 4-body angular interactions between - atoms in different monomers can either be generated automatically - (using the standard moltemplate "Angle By Type" rules) - OR generated manually (using "-angle", "-dihedral", "-improper" arguments). - -Usage: - - genpoly_lt.py \ - [-bond btype a1 a2] \ - [-helix deltaphi] \ - [-axis x,y,z] \ - [-circular yes/no/connected] \ - [-dir-indices ia ib] \ - [-angle atype a1 a2 a3 i1 i2 i3] \ - [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \ - [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \ - [-monomer-name mname] \ - [-sequence sequence.txt] \ - [-polymer-name pname] \ - [-inherits ForceFieldObject] \ - [-header "import monomer.lt"] \ - [-cuts cuts.txt] \ - [-box paddingX,paddingY,paddingZ] \ - < coords.raw > polymer.lt - -Arguments (optional): - - -axis x,y,z direction of the polymer axis in the original monomer object. - These three numbers (separated by commas with no spaces) - define the direction that the monomer subunit is pointing in. - By default, the three numbers are 1 0 0 (ie, the X axis) - - -helix deltaphi = Optionally, rotate each monomer around it's axis by - angle deltaphi (in degrees) beforehand - - -circular keyword - keyword must be one of these: - "no" The polymer is a linear chain with the two ends - not connected. - "yes" The polymer is a circular loop with the two ends - connected pointing in similar directions. - "connected" Connect the two ends together with bonds (and angles, - and dihedrals, if applicable) to make a closed loop. - But do not adjust the orientation of the first and - last monomers so that they point towards eachother. - (Use this if you plan to simulate an "infinitely" - long polymer using periodic boundary conditions, - with the two ends are connected on opposite sides.) - - -dir-indices ia ib - The program attempts to orient each monomer in a direction that - the polymer is pointing. By default, the program will - orient monomer i in the direction connecting the monomers before - and after it (monomers i-1 and i+1). The user can override this - using the -dir-indices command line argument. The ia and ib - arguments are integer offsets. To point monomer i in the direction - connecting it to the following monomer (i+1), use -dir-indices 0 1 - (For circular polymers, the indices will be wrapped appropriately.) - - -bond btype a1 a2 - Add a bond between successive monomers of type btype. - between atoms named a1 and a2 (all three arguments are strings and - omit the @bond: and $atom: prefixes in moltemplate variables) - Multiple bonds between successive monomers can be added by having - "-bond bt a1 a2" appear several times in the argument list. - For example, double-stranded DNA can be implemented as a polymer - with 2 bonds connecting separate monomers (if each "monomer - corresponds to a base pair). - - -angle atype a1 a2 a3 i1 i2 i3 - Add a 3-body angle interaction between atoms a1 a2 a3 in monomers - i1 i2 and i3. (The aname atype a1, a2, a3 arguments are strings - containing moltemplate variable names. The standard moltemplate - prefixes "$angle:", "@angle:", and "$atom:" should be omitted. - The i1, i2, i3 arguments are integer indices indicating the monomer - that each atom belongs to. - 0 corresponds to the current monomer - 1 corresponds to the next monomer - 2 corresponds to the following monomer, etc... - (For circular polymers, the indices will be wrapped appropriately.) - Multiple angles per monomer can be added by having: - "-angle aname atype a1 a2 a3 i1 i2 i3" - appear several times in the argument list. - - - -dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4 - Add a 4-body dihedral interaction between atoms a1 a2 a3 a4 in - monomers i1 i2 and i3. (The dname dtype a1, a2, a3, a4, arguments - are strings containing moltemplate variable names. The moltemplate - prefixes "$dihedral:", "@dihedral:", and "$atom:" should be omitted - The i1, i2, i3, i4 arguments are integer indices indicating the - monomer that each atom belongs to. (See explanation above.) - Multiple dihedrals per monomer can be added by having: - "-dihedral dname dtype a1 a2 a3 a4 i1 i2 i3 i4" - appear several times in the argument list. - - -improper itype a1 a2 a3 a4 i1 i2 i3 i4 - Add a 4-body improper interaction between atoms a1 a2 a3 a4 in - monomers i1 i2 and i3. (The iname itype a1, a2, a3, a4, arguments - are strings containing moltemplate variable names. The moltemplate - prefixes "$improper:", "@improper:", and "$atom:" should be omitted - The i1, i2, i3, i4 arguments are integer indices indicating the - that each atom belongs to. (See explanation above.) - Multiple impropers per monomer can be added by having: - "-improper iname itype a1 a2 a3 a4 i1 i2 i3 i4" - appear several times in the argument list. - - -monomer-name name - Name of the moltemplate object that will be created. - (By default "Monomer") Note: You can include 1 or more - coordinate transformations added to the monomer subunit - before it is moved into position. For example, it is - often useful to to use a modified version of the monomer - whose initial coordinates are compressed to avoid collisions - with other monomers. To do this, use something like - "Monomer.scale(0.5,0.7,0.7)" instead of "Monomer". - This typically would compress each monomer lengthwise by 0.5 - and 0.7 laterally. (After minimization, each monomer should - expand back to its ordinary size and shape.) - - -header 'some text' - This is a way to add text at the beginning of the file. - It was intended to be used to define the force fields and - the monomer subunits you are using. For example: - -header 'import "FILE_WHICH_DEFINES_Monomer.lt"' - - -sequence sequence.txt - If you are building a heteropolymer this argument allows - you to specify the sequence of monomers in the polymer. - Here "sequence.txt" file contains the sequence of monomers - you want in your polymer. Each line of this file should - be the name of a moltemplate object for the monomer subunit - you want at that location. The number of lines in this file - should match the number of lines in the coordinate file. - As before, you can include coordinate transforms in each - monomer's name. - - -polymer-name name - Name of the moltemplate object that will be created. - (By default "Polymer") - - -inherits ForceFieldObject - "ForceFieldObject" is the name of a moltemplate object which - defines any rules for creating angles, dihedrals, impropers - which you want to be generated automatically. Hopefully - this is object was defined somewhere in the file that - you imported using the "-header" argument. - - -cuts cut_locations.txt - Cut the polymer in several places along its length. - This can be useful if your goal is to create many - polymers of different lenthgs. Rather than being forced - to define a new Polymer object for each polymer, simply - cut the polymer N times along its length. The file - "cut_locations.txt" is a text file containing a list of - positive integers (one per line) indicating where you would - like the polymer to be cut. For each integer, i, which - appears in this file, a cut is made between monomers - i-1 and i (Indexing begins at 0, so a value of 1 - corresonds to a cut between the first and second monomers.) - A separate polymer object will be created for each polymer, - and an integer suffix will be added to the name, to - distinguish them from eachother. (Each of these - polymers will be part of a larger object defined by this - program. Instantiating that object will create all of the - individual polymers.) - - -box paddingX,paddingY,paddingZ - This will cause the program to attempt to estimate the size - of the smallest rectangular box which encloses all of the - coordinates in the coordinate file. The user must supply - 3 comma-separated numbers (no spaces) which indicate how much - extra room is needed in the x,y,z directions, at both ends. - - -Examples: - - 1) Make a simple polymer, adding "@bond:Backbone" type bonds between - "$atom:c2" from each monomer with "$atom:c1" from the next monomer. - - genpoly_lt.py -bond Backbone c2 c1 < crds.raw > poly.lt - - 2) Make a circular twisted double-stranded DNA model, treating each base-pair - as a monomer, and connecting each base-pair monomer with 2 bonds - with the next base-pair. This is done using 2 "-bond" - commands connecting the "O3p_a" atom with the "P_a" atom (in strand A), - and the "P_b" atom with the "O3p_b" atom (from the opposite strand, B). - - genpoly_lt.py -circular yes -helix 34.2857 \ - -header 'import "basepair.lt" #<--defines "BasePair"' \ - -monomer-name "BasePair" \ - -polymer-name "Plasmid" \ - -bond Backbone O3p_a P_a \ - -bond Backbone P_b O3p_b \ - < dna_basepair_CM_coords.raw \ - > chromosome.lt - If you want to control the sequence of the polymer, replace the - "-monomer-name" argument with "-sequence sequence.txt". diff --git a/tools/moltemplate/doc/utils/docs_raw2data.txt b/tools/moltemplate/doc/utils/docs_raw2data.txt deleted file mode 100644 index 0bcb951c8d..0000000000 --- a/tools/moltemplate/doc/utils/docs_raw2data.txt +++ /dev/null @@ -1,56 +0,0 @@ -raw2data.py replaces the coordinates of a LAMMPS data file with new coordinates. - - -Typical usage: - -raw2data.py -atomstyle ATOMSTYLE FILE_OLD.data < COORDS.raw > FILE_NEW.data - - -This will create a new LAMMPS DATA file named "FILE_NEW.data" whose atom -coordinates are copied from the COORDS.raw file, but is otherwise identical -to the original DATA file (eg, "FILE_OLD.data"). The optional --atomstyle ATOMSTYLE argument tells raw2data.py about the format of the DATA -file. If not specified, the atom style is "full" by default. - - -Arguments: - -ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" indicating the format of the data file. It can be any of the atom styles listed in the table at: -http://lammps.sandia.gov/doc/atom_style.html -...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid" -or any hybrid combination of these styles. - -FILE_OLD.data -The second argument to raw2data.py is the name of a DATA file you want to read. -raw2data.py will replace the coordinates in the "Atoms" section of this file, -while preserving the rest of the data file. - -COORDS.raw is a simple 3-column ASCII file containing the coordinates of the -atoms in your system. It has a very simple format: --122.28 -19.2293 -7.93705 --121.89 -19.2417 -8.85591 --121.6 -19.2954 -7.20586 --121.59 -20.3273 -2.0079 --122.2 -19.8527 -2.64669 --120.83 -19.7342 -2.2393 - : : : - -The order of the atoms in this file should match the ATOM-ID number in the -first column of the "Atoms" section of the FILE_OLD.data file. -(...I THINK... - To be on the safe side, use a DATA file with the atoms in sorted order.) - -Exotic atom styles: - When using hybrid atom styles, you must enclose the argument in quotes, -for example: "hybrid sphere dipole" - - Warning 1: I have not tested using raw2data.py with exotic (non-point-like) -atom styles. (I suspect that the script will not crash, but dipole orientations -and other internal degrees of freedom will not be updated.) - - Warning 2: "raw2data.py" is not a stand-alone script. Make sure dump2data.py is located in the same directory with raw2data.py. - - Note: I have not tested it, but I suspect many of the other arguments that work with "dump2data.py", such as "-scale", and "-xyz" also work with raw2data.py. - -Try using pizza.py if you are simulating systems with exotic data types. -http://pizza.sandia.gov/doc/Manual.html diff --git a/tools/moltemplate/examples/README.txt b/tools/moltemplate/examples/README.txt deleted file mode 100644 index e024bffcdc..0000000000 --- a/tools/moltemplate/examples/README.txt +++ /dev/null @@ -1,24 +0,0 @@ -These are examples for the "moltemplate" molecule builder for LAMMPS. -http://www.moltemplate.org - -Each directory contains one or more examples. - -Each example directory contains: - - images/ This folder has pictures of the molecules in the system - moltemplate_files/ This folder contains LT files and other auxiliary files - README_setup.sh Instructions for how to use moltemplate (executable) - README_visualize.txt Instructions for viewing in DATA/DUMP files in VMD - - ...and one or more LAMMPS input scripts with names like - - run.in.min - run.in.npt - run.in.nvt - -You can run these scripts using - lmp_linux -i run.in.npt -(The name of your lammps binary, "lmp_linux" in this example, may vary. - Sometimes, these scripts must be run in a certain order. For example - it may be necessary to run run.in.min to minimize the system before you can use run.in.npt, and later run.in.nvt. The README_run.sh file in each subdirectory - specifies indicates the order. These files have not been optimized.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/WARNING.txt deleted file mode 100644 index f7e65cf482..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/WARNING.txt +++ /dev/null @@ -1,54 +0,0 @@ -# -------- WARNING: -------- - -This directory contains some examples of all-atom simulations using the GAFF -force field, prepared using moltemplate. - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that simulations -prepared using moltemplate will reproduce the behavior of AmberTools/AMBER. - -# -------- REQUEST FOR HELP: -------- - -If you notice a problem with these examples, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2013-12-01) - - ---- Charge --- - -Some force-fields (such as OPLSAA) can assign charge based on atom type. -But AMBER simulations, charge is usually assigned using AmberTools which -typically estimates partial charges using quantum chemistry. - -You must assign partial charges to each atom or LAMMPS will crash -when it discovers your system has no charged particles. -(To disable this, change the pair_style to lj/cut or something similar.) - -You have to assign charge manually, just as you would for an ordinary molecule. - -(For example, charges are explicitly assigned to each atom in these files: - waterTIP3P+isobutane/moltemplate_files/isobutane.lt - hexadecane/moltemplate_files/ch2group.lt - hexadecane/moltemplate_files/ch3group.lt) - -(How you do this is up to you. In these examples, I obtained -partial charges from the OPLSAA parameter file located here: -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm) - ---- Improper angles --- - -I am also uncertain whether the improper angle interactions generated by -moltemplate are equivalent to those generated by AmberTools. (I think they are, -but I am worried that I might have listed the atom types in the wrong order.) - ---- Bloated lammps input scripts --- - -LAMMPS input scripts prepared using moltemplate contain the entire contents -of the GAFF force-field, even when simulating small systems with just a few -atom types. - -This is harmless, but if you want to get rid of this extra information, -follow the README instructions in the "optional_cleanup" directories. - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README.txt deleted file mode 100644 index ba0f5e6f45..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README.txt +++ /dev/null @@ -1,10 +0,0 @@ -This example shows how to build a box of benzene molecules using the -AMBER/GAFF force-field. - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_remove_irrelevant_info.sh deleted file mode 100755 index 67528d426e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you -# are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_run.sh deleted file mode 100755 index ac39fa950c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_setup.sh deleted file mode 100755 index e8d8be3f50..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_setup.sh +++ /dev/null @@ -1,35 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt deleted file mode 100644 index 8d736e72b3..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt +++ /dev/null @@ -1,52 +0,0 @@ - -import "gaff.lt" - -# The "gaff.lt" file is usually located in the "force_fields" -# subdirectory distributed with moltemplate. -# Excerpt: -# -# @atom:ca # Sp2 C in pure aromatic systems -# @atom:ha # H bonded to aromatic carbon -# -# I looked up the charge of each atom using the OPLSAA parameters -# from the "oplsaa.prm" file distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# --------------------------------------------------------------- -# This is NOT how AmberTools assigns charge, and it will NOT -# reproduce the behavior of AMBER force-fields. - - -Benzene inherits GAFF { - - # atomID molID atomType charge X Y Z - write('Data Atoms') { - $atom:C1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733 - $atom:C2 $mol @atom:ca -0.115 0.614 1.208 0.35167 - $atom:C3 $mol @atom:ca -0.115 1.353 0.019 0.35867 - $atom:C4 $mol @atom:ca -0.115 0.739 -1.189 0.00667 - $atom:C5 $mol @atom:ca -0.115 -0.614 -1.208 -0.35133 - $atom:C6 $mol @atom:ca -0.115 -1.353 -0.019 -0.35833 - $atom:H11 $mol @atom:ha 0.115 -1.309 2.106 -0.01233 - $atom:H21 $mol @atom:ha 0.115 1.088 2.14 0.62267 - $atom:H31 $mol @atom:ha 0.115 2.397 0.034 0.63467 - $atom:H41 $mol @atom:ha 0.115 1.309 -2.106 0.01267 - $atom:H51 $mol @atom:ha 0.115 -1.088 -2.14 -0.62233 - $atom:H61 $mol @atom:ha 0.115 -2.397 -0.034 -0.63533 - } - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C23 $atom:C2 $atom:C3 - $bond:C34 $atom:C3 $atom:C4 - $bond:C45 $atom:C4 $atom:C5 - $bond:C56 $atom:C5 $atom:C6 - $bond:C61 $atom:C6 $atom:C1 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C2H2 $atom:C2 $atom:H21 - $bond:C3H3 $atom:C3 $atom:H31 - $bond:C4H4 $atom:C4 $atom:H41 - $bond:C5H5 $atom:C5 $atom:H51 - $bond:C6H6 $atom:C6 $atom:H61 - } - -} # Benzene diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/system.lt deleted file mode 100644 index 002c538dad..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/system.lt +++ /dev/null @@ -1,14 +0,0 @@ -import "benzene.lt" # <- defines the "Benzene" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 64.00 xlo xhi - 0.0 64.00 ylo yhi - 0.0 64.00 zlo zhi -} - -benzenes = new Benzene [8].move(8,0,0) - [8].move(0,8,0) - [8].move(0,0,8) - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.npt deleted file mode 100644 index b2ee94440a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.npt +++ /dev/null @@ -1,72 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -thermo 100 -dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "---------------------------------------------------------------------------" - - -fix 1 all momentum 100 linear 0 0 0 -fix fxlan all langevin 1000.0 1000.0 5000.0 123456 # temp: 1000 K -fix fxnve all nve - -run 20000 -unfix fxlan -unfix fxnve - - - -print "---------------------------------------------------------------------------" -print "Optional: use short high pressure run to get rid of small bubbles." -print " (In case there are any. I'm not certain there are." -print " Later we will restore ordinary pressure.)" -print "---------------------------------------------------------------------------" -fix fxlan all langevin 298.0 298.0 5000 123456 # temp: 298 K -fix fxnph all nph iso 500.0 500.0 1000.0 # pressure: 500 barr - -run 80000 -unfix fxlan -unfix fxnph - - - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -# temperature: 298 K, pressure: 1 barr -fix fxnpt all npt temp 298.0 298.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -#thermo_modify flush yes - -run 5000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.nvt deleted file mode 100644 index 3901723ddd..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/run.in.nvt +++ /dev/null @@ -1,51 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 200000 - -write_restart system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README.txt deleted file mode 100644 index b02f184dde..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README.txt +++ /dev/null @@ -1,13 +0,0 @@ -This example shows how to simulate a mixture of ethylene and benzene -using the AMBER/GAFF force field. - -As of 2016-11-21, this code has not been tested for accuracy. -(See the WARNING.TXT file.) - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_remove_irrelevant_info.sh deleted file mode 100755 index 67528d426e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you -# are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_run.sh deleted file mode 100755 index ac39fa950c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_setup.sh deleted file mode 100755 index dda26cd444..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt deleted file mode 100644 index b39d8901ad..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} - pbc box -shiftcenterrel {-0.05 -0.05 -0.05} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/benzene.jpg deleted file mode 100644 index 356c784256..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/benzene.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg deleted file mode 100644 index b9ff053fcb..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg deleted file mode 100644 index 65949a4684..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene.jpg deleted file mode 100644 index ab5bbbf49b..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/images/ethylene.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt deleted file mode 100644 index 25f58dfde8..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt +++ /dev/null @@ -1,49 +0,0 @@ - -import "gaff.lt" - -# The "gaff.lt" file is usually located in "force_fields" subdirectory -# of the moltemplate distribution. -# It contains definitions of the atoms "ca", "ha", as well as the bonded -# and non-bonded interactions between them (and many other atoms). -# -# Moltemplate is only a simple text manipulation tool. It cannot -# calculate atomic charge using quantom chemistry methods. -# Atom charges for this example were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# However, normally simulations in AMBER are assigned charges using the -# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. - -Benzene inherits GAFF { - - # atomID molID atomType charge X Y Z - write('Data Atoms') { - $atom:C1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733 - $atom:C2 $mol @atom:ca -0.115 0.614 1.208 0.35167 - $atom:C3 $mol @atom:ca -0.115 1.353 0.019 0.35867 - $atom:C4 $mol @atom:ca -0.115 0.739 -1.189 0.00667 - $atom:C5 $mol @atom:ca -0.115 -0.614 -1.208 -0.35133 - $atom:C6 $mol @atom:ca -0.115 -1.353 -0.019 -0.35833 - $atom:H11 $mol @atom:ha 0.115 -1.309 2.106 -0.01233 - $atom:H21 $mol @atom:ha 0.115 1.088 2.14 0.62267 - $atom:H31 $mol @atom:ha 0.115 2.397 0.034 0.63467 - $atom:H41 $mol @atom:ha 0.115 1.309 -2.106 0.01267 - $atom:H51 $mol @atom:ha 0.115 -1.088 -2.14 -0.62233 - $atom:H61 $mol @atom:ha 0.115 -2.397 -0.034 -0.63533 - } - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C23 $atom:C2 $atom:C3 - $bond:C34 $atom:C3 $atom:C4 - $bond:C45 $atom:C4 $atom:C5 - $bond:C56 $atom:C5 $atom:C6 - $bond:C61 $atom:C6 $atom:C1 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C2H2 $atom:C2 $atom:H21 - $bond:C3H3 $atom:C3 $atom:H31 - $bond:C4H4 $atom:C4 $atom:H41 - $bond:C5H5 $atom:C5 $atom:H51 - $bond:C6H6 $atom:C6 $atom:H61 - } - -} # Benzene diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm deleted file mode 100644 index 8493a39f6c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm +++ /dev/null @@ -1,94 +0,0 @@ -# This is a modified version of the file "oplsaa.prm" distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# In this version, all of the lines beginning with "atom" have been deleted -# except for the atom types we will be using in this simulation -# -# If you use this file, please also cite the software this file comes from: -# -# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 -# "An efficient newtonâ€like method for molecular mechanics energy -# minimization of large molecules." -# -# Ponder, J. W, (2004) -# "TINKER: Software tools for molecular design" -# http://dasher.wustl.edu/tinker/ - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - - -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 88 3.5500 0.0760 -vdw 89 2.4200 0.0300 -vdw 90 3.5500 0.0700 -vdw 91 2.4200 0.0300 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 88 -0.2300 -charge 89 0.1150 -charge 90 -0.1150 -charge 91 0.1150 diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt deleted file mode 100644 index e4b72922fb..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt +++ /dev/null @@ -1,39 +0,0 @@ - -import "gaff.lt" - -# The "gaff.lt" file is usually located in "force_fields" subdirectory -# of the moltemplate distribution. -# It contains definitions of the atoms "c2", "hc", as well as the bonded -# and non-bonded interactions between them (and many other atoms). -# -# Moltemplate is only a simple text manipulation tool. It cannot -# calculate atomic charge using quantom chemistry methods. -# Atom charges for this example were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# However, normally simulations in AMBER are assigned charges using the -# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. - - -Ethylene inherits GAFF { - - # atom-id mol-id atom-type charge X Y Z - - write('Data Atoms') { - $atom:C1 $mol @atom:c2 -0.23 -0.6695 0.000000 0.000000 - $atom:C2 $mol @atom:c2 -0.23 0.6695 0.000000 0.000000 - $atom:H11 $mol @atom:hc 0.115 -1.234217 -0.854458 0.000000 - $atom:H12 $mol @atom:hc 0.115 -1.234217 0.854458 0.000000 - $atom:H21 $mol @atom:hc 0.115 1.234217 -0.854458 0.000000 - $atom:H22 $mol @atom:hc 0.115 1.234217 0.854458 0.000000 - } - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C1H2 $atom:C1 $atom:H12 - $bond:C2H1 $atom:C2 $atom:H21 - $bond:C2H2 $atom:C2 $atom:H22 - } - -} # Ethylene - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt deleted file mode 100644 index 994b66b2cd..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt +++ /dev/null @@ -1,28 +0,0 @@ -import "ethylene.lt" # <- defines the "Ethylene" molecule type. -import "benzene.lt" # <- defines the "Benzene" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 48.00 xlo xhi - 0.0 48.00 ylo yhi - 0.0 48.00 zlo zhi -} - -# Create 216 ethylenes and 108 benzenes - -ethylenes = new Ethylene[6].move(8.0, 0, 0) - [6].move(0, 8.0, 0) - [6].move(0, 0, 8.0) - -benzenes = new Benzene[6].move(8.0, 0, 0) - [6].move(0, 8.0, 0) - [3].move(0, 0, 16.0) - -# Now shift the positions of all of the benzene molecules, -# to reduce the chance that they overlap with the ethylene molecules. - -benzenes[*][*][*].move(4.0, 4.0, 4.0) - -# Note: There is also an example which shows how to generate the coordinates -# using PACKMOL. (That allows us to omit the coordinates and .move() commands.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.npt deleted file mode 100644 index 9e529624d5..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.npt +++ /dev/null @@ -1,53 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "(This is not really necessary, but it seems to speed up equilibration.)" -print "---------------------------------------------------------------------------" - -fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K -fix fxnph all nph iso 50.0 50.0 1000.0 # pressure: 50 barr -run 2000 -unfix fxlan -unfix fxnph - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz -# temperature: 300 K, pressure: 50 barr -fix fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0 -thermo 100 -#thermo_modify flush yes - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt deleted file mode 100644 index e06cd825b3..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt +++ /dev/null @@ -1,46 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 2.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 200000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README.txt deleted file mode 100644 index 8289270f04..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README.txt +++ /dev/null @@ -1,44 +0,0 @@ -This example is a simple simulation of 288 hexadecane molecules in a box at -room temperature and atmospheric pressure. Please read the WARNING.TXT file. - --------- REQUIREMENTS: --------- -This example requires building LAMMPS with the "USER-MISC" package. -(because it uses dihedral_style fourier) -To do this, type "make yes-user-misc" before compiling LAMMPS. -http://lammps.sandia.gov/doc/Section_start.html#start_3 - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files: - -step 1) to setup the LAMMPS input files, run this file: -README_setup.sh - - (Currently there is a bug which makes this step slow. - I'll fix it later -Andrew 2013-10-15.) - -step 2) to run LAMMPS, follow the instructions in this file: -README_run.sh - ------------- NOTE: There are two versions of this example. ---------------- - -Both examples use the same force-field parameters. - -1) -In this version, the force-field parameters are loaded from the "gaff.lt" file -(located in the "force_fields" subdirectory of the moltemplate distribution). -This frees the user from the drudgery of manually specifying all of these -force-field details for every molecule. (However, the user must be careful -to choose @atom-type names which match AMBER GAFF conventions, -such as the "c3" and "h1" atoms, in this example.) - -2) -Alternately, there is another "hexadecane" example in the "all_atom_examples" -directory. In that example, force-field parameters are loaded from a file -named "alkanes.lt" (instead of "gaff.lt"). The "alkanes.lt" file contains -only the excerpts from "gaff.lt" which are relevant to the hydrocarbon -molcules used in that example. ("gaff.lt" contains parameters for most -small organic molecules, not just hydrocarbons.) -In this way, by editing "alkanes.lt", the user can manually control all of the -force-field details in the simulation. (Without feeling as though they are -relying on some kind of mysterious "black box" to do it for them.) - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_remove_irrelevant_info.sh deleted file mode 100755 index 67528d426e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you -# are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_run.sh deleted file mode 100755 index ac39fa950c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_setup.sh deleted file mode 100755 index e8d8be3f50..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_setup.sh +++ /dev/null @@ -1,35 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/WARNING.txt deleted file mode 100644 index 81183f9270..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/WARNING.txt +++ /dev/null @@ -1,16 +0,0 @@ -# -------- WARNING: -------- - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that the simulation -will reproduce the behavior of real hexadecane molecules, -(or even of hexadecane molecules simulated using AMBER, which should - be using the same force-field). - -# -------- REQUEST FOR HELP: -------- - -However, if you notice a problem with this example, please report it. -I confess I do not have a lot of experience running all-atom simulations. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2013-10-16) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg deleted file mode 100644 index b0d31f8845..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg deleted file mode 100644 index f7c13d0989..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_LR.jpg deleted file mode 100644 index 3ad353dbb4..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/images/hexadecane_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt deleted file mode 100644 index 69978eecae..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,59 +0,0 @@ - -import "gaff.lt" # <-- defines the "GAFF" force field - - -# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is -# distributed with moltemplate. See the "Installation" section in the manual.) -# It contains definitions of the atoms "c3", "hc", as well as the force-field -# parameters for bonded and non-bonded interactions between them -# (and many other atoms). - -# Atom charges were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - - -CH2 inherits GAFF { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 -0.120 0.000 0.000 0.000 - $atom:H1 $mol:... @atom:hc 0.060 0.000 0.63104384422426 0.892430762954 - $atom:H2 $mol:... @atom:hc 0.060 0.000 0.63104384422426 -0.892430762954 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own. - # The CH2 group is part of the Hexadecane molecule. - - # Now specify which pairs of atoms are bonded: - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - -} # CH2 - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt deleted file mode 100644 index ef431f8d75..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,65 +0,0 @@ -import "gaff.lt" # <-- defines the "GAFF" force field - - -# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is -# distributed with moltemplate. See the "Installation" section in the manual.) -# It contains definitions of the atoms "c3", "hc", as well as the force-field -# parameters for bonded and non-bonded interactions between them -# (and many other atoms). -# -# Moltemplate is only a simple text manipulation tool. It cannot -# calculate atomic charge using quantom chemistry methods. -# Atom charges for this example were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# However, normally simulations in AMBER are assigned charges using the -# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. - - -CH3 inherits GAFF { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 -0.180 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:hc 0.060 0.000000 0.6310438442242609 0.8924307629540046 - $atom:H2 $mol:... @atom:hc 0.060 0.000000 0.6310438442242609 -0.8924307629540046 - $atom:H3 $mol:... @atom:hc 0.060 -0.8924307629540046 -0.6310438442242609 0.000000 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own. - # The CH3 group is part of the Hexadecane molecule. - - # Now specify which pairs of atoms are bonded: - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - -} # CH3 - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt deleted file mode 100644 index d28502f486..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt +++ /dev/null @@ -1,89 +0,0 @@ -# This example looks complicated because I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "gaff.lt" # load the "GAFF" force-field information -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Hexadecane inherits GAFF { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - - # Now create an array of 16 "CH2" objects distributed along the X axis - - monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) - - # Each monomer is rotated 180 degrees with respect to the previous - # monomer, and then moved 1.2533223 Angstroms down the X axis. - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - # (Note: Alternately, instead of deleting the CH2 groups at each end, you - # could modify them by adding an extra hydrogen atom to those carbons.) - - delete monomers[0] - delete monomers[15] - monomers[0] = new CH3 - monomers[15] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) - - # Note: 18.7998345 = (16-1) * 1.2533223 - - - # Now add a list of bonds connecting the carbon atoms together: - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C - } - -} # Hexadecane - - - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# -# 1.2533223 = DeltaXc = how far each CH2 group is shifted along -# the X axis (in Angstoms). -# 0.4431163 = DeltaYc/2 = lateral displacement of carbons away -# from the central axis. (See below.) -# -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt deleted file mode 100644 index 4e0cfaec69..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt +++ /dev/null @@ -1,18 +0,0 @@ -import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 62.4 xlo xhi - 0.0 62.4 ylo yhi - 0.0 62.4 zlo zhi -} - -molecules = new Hexadecane [12].move(0, 0, 5.2) - [12].move(0, 5.2, 0) - [2].move(31.2, 0, 0) - - -# NOTE: The spacing between molecules is large. There should be extra room to -# move during the initial stages of equilibration. However, you will have to -# run the simulation at NPT conditions later to compress the system to a -# more realistic density. diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt deleted file mode 100644 index a1b9345229..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt +++ /dev/null @@ -1,86 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, -# reorient, compress). The system (as defined in the "system.data" file) -# is already expanded. That means there are 3 steps left: - -dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz -thermo 50 - -# -- Equilibration: part 1: initial minimization -- - -# Note: In general, it's always a good idea to minimize the system at first. - -minimize 1.0e-5 1.0e-7 100000 400000 -undump dumpeq1 - -write_data system_after_eq1_min.data - -# -- Equilibration part 2: reorienting the molecules (NVT) -- - -timestep 1.0 -dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz - -# Run the system at high temperature (at constant volume) to reorient the -# the molecules (which would otherwise be pointing in the same direction). - -# To speed it up, I randomize the atomic positions for a few thousand steps -# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). -# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) - - -fix fxlan all langevin 900.0 900.0 120 48279 -fix fxnve all nve - -run 4000 - -unfix fxlan -unfix fxnve -# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). -fix fxnvt all nvt temp 900.0 900.0 100.0 - -run 50000 -undump dumpeq2 - - -write_data system_after_eq2_reorient.data - -unfix fxnvt - -# -- equilibration part 3: Equilibrating the density (NPT) -- - -# Originally, the simulation box (in "system.data" and "system.lt") was -# unrealistically large. The spacing between the molecules was large also. -# I did this to enable the molecules to move freely and reorient themselves. -# After doing that, we should run the simulation under NPT conditions to -# allow the simulation box to contract to it's natural size. We do that here: -# We begin the simulation at 100 barr (a relatively low pressure), and -# slowly decrease it to 1 barr, maintianing the temperature at 300K. - -dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt deleted file mode 100644 index 0bb7699896..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt +++ /dev/null @@ -1,43 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 350.0 350.0 500.0 tchain 1 -thermo 100 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt deleted file mode 100644 index 605ea7d6a1..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt +++ /dev/null @@ -1,37 +0,0 @@ -The simulation consists of a mixture of isobutane and water. -Over time (less than 1 ns), the two molecules phase-separate. - -The GAFF parameters are applied only to the isobutane molecule. -(The water molecule paramters are defined explicitly in the - "force_fields/tip3p_2004.lt" file distributed with moltemplate.) - -WARNING: THIS EXAMPLE HAS NOT BEEN CAREFULLY TESTED. - PLEASE REPORT BUGS AND/OR SEND CORRECTIONS. -A 2016-12-16 - ------------------ CHARGE ---------------------- - -NOTE: The GAFF force-field DOES NOT ASSIGN ATOM CHARGE. - In this example, atom charges were taken from the OPLSAA force field file: - http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This is not the charge in AMBER simunlations is typically assigned. - (As of 2014, it is assigned using the "HF/6-31G* RESP2" or "AM1-BCC3" - methods using AmberTools (which are not available in moltemplate). - http://ambermd.org/doc6/html/AMBER-sh-19.4.html - http://ambermd.org/tutorials/basic/tutorial4b/) - - --------- REQUIREMENTS: --------- - - This example requires building LAMMPS with the "USER-MISC" package. - (because it makes use of "gaff.lt" which uses dihedral_style fourier) - To do this, type "make yes-user-misc" before compiling LAMMPS. - http://lammps.sandia.gov/doc/Section_start.html#start_3 - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh deleted file mode 100755 index 67528d426e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in AMGER/GAFF ("gaff.lt") which you -# are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh deleted file mode 100755 index ac39fa950c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh deleted file mode 100755 index eb9df9e448..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg deleted file mode 100644 index 8c548fba84..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=0_LR.jpg deleted file mode 100644 index fab496aa20..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=0_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=840ps_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=840ps_LR.jpg deleted file mode 100644 index aaa4abaf5e..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water+isobutane_t=840ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg deleted file mode 100644 index 9d578b4ef8..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/water.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt deleted file mode 100644 index 9acd858b95..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/isobutane.lt +++ /dev/null @@ -1,57 +0,0 @@ - -import "gaff.lt" - -# The "gaff.lt" file is usually located in "force_fields" subdirectory -# of the moltemplate distribution. -# It contains definitions of the atoms "c3", "h1", as well as the bonded -# and non-bonded interactions between them (and many other atoms). -# -# Moltemplate is only a simple text manipulation tool. It cannot -# calculate atomic charge using quantom chemistry methods. -# Atom charges for this example were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# However, normally simulations in AMBER are assigned charges using the -# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. - - -Isobutane inherits GAFF { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:C0 $mol:. @atom:c3 -0.0600 -0.001 -0.001 -0.439 - $atom:C1 $mol:. @atom:c3 -0.1800 -1.257 -0.726 0.078 - $atom:C2 $mol:. @atom:c3 -0.1800 1.258 -0.726 0.072 - $atom:C3 $mol:. @atom:c3 -0.1800 -0.001 1.453 0.069 - $atom:H0 $mol:. @atom:hc 0.0600 -0.003 -0.004 -1.439 - $atom:H11 $mol:. @atom:hc 0.0600 -2.075 -0.255 -0.254 - $atom:H12 $mol:. @atom:hc 0.0600 -1.256 -0.724 1.078 - $atom:H13 $mol:. @atom:hc 0.0600 -1.259 -1.669 -0.253 - $atom:H21 $mol:. @atom:hc 0.0600 2.074 -0.255 -0.264 - $atom:H22 $mol:. @atom:hc 0.0600 1.258 -1.669 -0.259 - $atom:H23 $mol:. @atom:hc 0.0600 1.261 -0.724 1.072 - $atom:H31 $mol:. @atom:hc 0.0600 -0.817 1.923 -0.263 - $atom:H32 $mol:. @atom:hc 0.0600 0.816 1.923 -0.268 - $atom:H33 $mol:. @atom:hc 0.0600 0.003 1.456 1.070 - } - - # The "." in "$mol:." refers to this molecule object's molecule ID - # (It means we do not expect this molecule to be a group or a subunit - # of a larger molecule. Otherwise we would use "$mol:..." instead.) - - write('Data Bond List') { - $bond:C01 $atom:C0 $atom:C1 - $bond:C02 $atom:C0 $atom:C2 - $bond:C03 $atom:C0 $atom:C3 - $bond:C0H $atom:C0 $atom:H0 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C1H2 $atom:C1 $atom:H12 - $bond:C1H3 $atom:C1 $atom:H13 - $bond:C2H1 $atom:C2 $atom:H21 - $bond:C2H2 $atom:C2 $atom:H22 - $bond:C2H3 $atom:C2 $atom:H23 - $bond:C3H1 $atom:C3 $atom:H31 - $bond:C3H2 $atom:C3 $atom:H32 - $bond:C3H3 $atom:C3 $atom:H33 - } - -} # Isobutane diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt deleted file mode 100644 index ac9965e588..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files/system.lt +++ /dev/null @@ -1,30 +0,0 @@ - -import "tip3p_2004.lt" # <-- This defines the TIP3P water molecule. This file - # is located in the "force_fields" subdirectory - # of the moltemplate distribution. - -import "isobutane.lt" # <- defines the "Isobutane" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 41.50 xlo xhi - 0.0 41.50 ylo yhi - 0.0 41.50 zlo zhi -} - - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -wat = new TIP3P_2004 [12].move(0.00, 0.00, 3.45) - [12].move(0.00, 3.45, 0.00) - [12].move(3.45, 0.00, 0.00) - -isobutane = new Isobutane [4].move(0, 0, 10.35) - [4].move(0, 10.35, 0) - [4].move(10.35, 0, 0) - -# move the isobutane molecules slightly to reduce overlap with the water -isobutane[*][*][*].move(1.725, 1.725, 1.725) - diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.npt deleted file mode 100644 index b4e4078891..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.npt +++ /dev/null @@ -1,44 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fShakeTIP3P was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeTIP3P -minimize 1.0e-4 1.0e-6 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeTIP3P again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 -#thermo_modify flush yes - -run 40000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt deleted file mode 100644 index 602b8c3295..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt +++ /dev/null @@ -1,52 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# COMMENTING OUT MINIMIZATION STEPS: -# If you are reading the coordinates generated by the NPT run -# then you should not need to minimize the system beforehand. -# -- minimization protocol -- -## ("fix shake" is incompatible with "minimize".) -#unfix fShakeTIP3P -#minimize 1.0e-4 1.0e-6 100000 400000 -## Now read "system.in.settings" in order to redefine fShakeTIP3P again: -#include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/WARNING.txt deleted file mode 100644 index 5b2fcfb4b2..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/WARNING.txt +++ /dev/null @@ -1,38 +0,0 @@ -# -------- WARNING: -------- - -This directory contains some examples of all-atom simulations using the COMPASS -force field. - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that simulations -prepared using moltemplate will reproduce the behavior of other MD codes. - -The moltemplate implementation of COMPASS currently relies on the same -incomplete force-field file that "msi2lmp" uses ("compass_published.frc"). -Unfortunately this means that many force field parameters and some atom types -(such as sp2-carbons) have not (yet) been publicly released and are not -available. - -Currently I recommend that users should run the "cleanup_moltemplate.sh" -script after running "moltemplate.sh system.lt". Then manually check that -the "system.in.settings" and "system.in.charges" files which remain -make sense. Specifically, you must check that the angle_coeff, -dihedral_coeff, bond_coeff commands are not full of zeros (in places -where they should not be zero. This is another consequence of the -fact that the .FRC files I mentioned above are incomplete.) It's a -good idea to also check that the charges in the "system.in.charges" -file seem reasonable (ie. not all zeros). (There is a list of -warnings at the end of the "compass_published.lt" file. You can check -to see if any of the bonds in your system are covered by these -warnings.) Later on hopefully I'll add some automated way to warn -users when these problems arise, but now you should check for them -manually. - -# -------- REQUEST FOR HELP: -------- - -If you notice a problem with these examples, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2017-10-03) - diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README.txt deleted file mode 100644 index 7bf9a484d7..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README.txt +++ /dev/null @@ -1,37 +0,0 @@ -This example is a simple simulation of a long alkane chain, -in a vacuum at room temperature using the COMPASS force field. - -1) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -2) Run LAMMPS in this order: - -lmp_mpi -i run.in.min # minimize the energy (to avoid atom overlap) before... -lmp_mpi -i run.in.nvt # running the simulation at constant temperature - -(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) - ----- Details ---- - -The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains -use the COMPASS force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "compass_published.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "alkane50.lt" files all refer to "compass_published.lt", -(as well as the "COMPASS" force-field object which it defines). Excerpt: - -import "compass_published.lt" -CH2 inherits COMPASS { ... -CH3 inherits COMPASS { ... -Alkane50 inherits COMPASS { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the examples which come with moltemplate do this.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_run.sh deleted file mode 100755 index 94d6de972c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.min # minimization -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_setup.sh deleted file mode 100755 index 5cd2142a41..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg deleted file mode 100644 index 39a8879557..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch3_ry60.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch3_ry60.jpg deleted file mode 100644 index ab140a8f9e..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch3_ry60.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/t=0.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/t=0.jpg deleted file mode 100644 index 39633edd5e..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/t=0.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/t=1ns.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/t=1ns.jpg deleted file mode 100644 index da2fe1185e..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/t=1ns.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/alkane50.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/alkane50.lt deleted file mode 100644 index da75694c45..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/alkane50.lt +++ /dev/null @@ -1,137 +0,0 @@ -# This is a simple example showing how to build a long polymer -# (in this case, an alkane chain). I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Alkane50 inherits COMPASS { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps. - # Rather than create them one-by-one, I decided to create them all - # using a single "new" command. Later, I can modify this array. - - # Create an array of 50 "CH2" objects distributed along the X axis - - monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0) - - # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each - # successive monomer is rotated 180 degrees (with respect to the previous - # monomer), and then moved 1.2533223 Angstroms down the X axis. - # Alternately, if you are reading the coordinates from a file, you don't have - # to indicate the position & orientation of each monomer. In that case, use: - # monomers = new CH2 [50] - - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - - delete monomers[0] - delete monomers[49] - - monomers[0] = new CH3 - monomers[49] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - #monomers[0].move(0,0,0) # <--(this monomer is already in the correct place) - monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0) #61.4127927=49*1.2533223 - - - ## NOTE: Alternately, you can define the polymer without deleting the ends: - # monomers[0] = new CH3 - # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0) - ## Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room: - # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) # move many monomers - ## Now add the final monomer at the end: - # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) - # - ## NOTE: Alternately, you can read the coordinates from a file. - ## In that case, you can use simpler commands: - # monomers[0] = new CH3 - # monomers[1-48] = new CH2[48] - # monomers[49] = new CH3 - - - - # Now add a list of bonds connecting the carbon atoms together: - # (Angles, dihedrals, impropers will be automatically added later.) - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C - $bond:b16 $atom:monomers[15]/C $atom:monomers[16]/C - $bond:b17 $atom:monomers[16]/C $atom:monomers[17]/C - $bond:b18 $atom:monomers[17]/C $atom:monomers[18]/C - $bond:b19 $atom:monomers[18]/C $atom:monomers[19]/C - $bond:b20 $atom:monomers[19]/C $atom:monomers[20]/C - $bond:b21 $atom:monomers[20]/C $atom:monomers[21]/C - $bond:b22 $atom:monomers[21]/C $atom:monomers[22]/C - $bond:b23 $atom:monomers[22]/C $atom:monomers[23]/C - $bond:b24 $atom:monomers[23]/C $atom:monomers[24]/C - $bond:b25 $atom:monomers[24]/C $atom:monomers[25]/C - $bond:b26 $atom:monomers[25]/C $atom:monomers[26]/C - $bond:b27 $atom:monomers[26]/C $atom:monomers[27]/C - $bond:b28 $atom:monomers[27]/C $atom:monomers[28]/C - $bond:b29 $atom:monomers[28]/C $atom:monomers[29]/C - $bond:b30 $atom:monomers[29]/C $atom:monomers[30]/C - $bond:b31 $atom:monomers[30]/C $atom:monomers[31]/C - $bond:b32 $atom:monomers[31]/C $atom:monomers[32]/C - $bond:b33 $atom:monomers[32]/C $atom:monomers[33]/C - $bond:b34 $atom:monomers[33]/C $atom:monomers[34]/C - $bond:b35 $atom:monomers[34]/C $atom:monomers[35]/C - $bond:b36 $atom:monomers[35]/C $atom:monomers[36]/C - $bond:b37 $atom:monomers[36]/C $atom:monomers[37]/C - $bond:b38 $atom:monomers[37]/C $atom:monomers[38]/C - $bond:b39 $atom:monomers[38]/C $atom:monomers[39]/C - $bond:b40 $atom:monomers[39]/C $atom:monomers[40]/C - $bond:b41 $atom:monomers[40]/C $atom:monomers[41]/C - $bond:b42 $atom:monomers[41]/C $atom:monomers[42]/C - $bond:b43 $atom:monomers[42]/C $atom:monomers[43]/C - $bond:b44 $atom:monomers[43]/C $atom:monomers[44]/C - $bond:b45 $atom:monomers[44]/C $atom:monomers[45]/C - $bond:b46 $atom:monomers[45]/C $atom:monomers[46]/C - $bond:b47 $atom:monomers[46]/C $atom:monomers[47]/C - $bond:b48 $atom:monomers[47]/C $atom:monomers[48]/C - $bond:b49 $atom:monomers[48]/C $atom:monomers[49]/C - } - -} # Alkane50 - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch2group.lt deleted file mode 100644 index 9bf2c82d7d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,76 +0,0 @@ -# This file contains a definition for the "CH2" molecular subunit. - -# First, load the COMPASS force field parameters we will need: - -import "compass_published.lt" # <-- defines the "COMPASS" force field - -# (The "compass_published.lt" file is located in the "force_fields" -# subdirectory distributed with moltemplate.) - - -# Then define "CH2": - - -CH2 inherits COMPASS { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - - # COMMENTS: - # 1) Atom type names are defined in "compass_published.lt". - # 2) In this example, the atomic charge of an atom is calculated by summing - # partial charge contributions from neighboring atoms bonded to this atom. - # (according to the rules in "compass_published.lt"). For this reason, - # we can ignore the "charge" column in the "Data Atoms" section. Just - # leave theses charges as "0.0" for now. Moltemplate will recalculate them. - # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - -} # CH2 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch3group.lt deleted file mode 100644 index e66579bf0b..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,78 +0,0 @@ -# This file contains a definition for the "CH3" molecular subunit. - -# First, load the COMPASS force field parameters we will need: - -import "compass_published.lt" # <-- defines the "COMPASS" force field - -# (The "compass_published.lt" file is located in the "force_fields" -# subdirectory distributed with moltemplate.) - - -# Then define "CH3": - - -CH3 inherits COMPASS { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 - $atom:H3 $mol:... @atom:h1 0.0 -0.892431 -0.631044 0.000000 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - - # COMMENTS: - # 1) Atom type names are defined in "compass_published.lt". - # 2) In this example, the atomic charge of an atom is calculated by summing - # partial charge contributions from neighboring atoms bonded to this atom. - # (according to the rules in "compass_published.lt"). For this reason, - # we can ignore the "charge" column in the "Data Atoms" section. Just - # leave theses charges as "0.0" for now. Moltemplate will recalculate them. - # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - -} # CH3 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/system.lt deleted file mode 100644 index 39c8e4f78d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/system.lt +++ /dev/null @@ -1,30 +0,0 @@ -import "alkane50.lt" # Defines the "Alkane50" molecule - - -polymer = new Alkane50 - - -# Specify the size of the world the polymer lives in: -write_once("Data Boundary") { - 0.0 72.0 xlo xhi - 0.0 72.0 ylo yhi - 0.0 72.0 zlo zhi -} - - - - - -############################################################################### -# Note: If you want to create multiple polymers, and/or mix them with other -# molecules, just add more "new" commands, for example: -# polymer1 = new Alkane50.move(0,0,10) -# polymer2 = new Alkane50.move(0,0,20) -# : -# ...or use array notation, for example: -# polymers = new Alkane50[20].move(0,0,10) -# -# Note: Multidimensional arrays can be used to fill a planar region or a volume -# polymers = new Alkane50 [4].move(0, 0, 30.0) -# [4].move(0, 30.0, 0) -# [2].move(70.0, 0, 0) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.min b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.min deleted file mode 100644 index 5d0bcffd8e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.min +++ /dev/null @@ -1,37 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. - -thermo 50 -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz -minimize 1.0e-4 1.0e-6 100000 400000 - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -write_data system_after_min.data - - diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.nvt deleted file mode 100644 index d5b77423a2..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.nvt +++ /dev/null @@ -1,38 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must minimize the system beforehand by using "run.in.min". -# This will create the file "system_after_min.data" which this file reads. - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier simulation - -read_data "system_after_min.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 1000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README.txt deleted file mode 100644 index 7a16faaed7..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README.txt +++ /dev/null @@ -1,37 +0,0 @@ -This example is a simple simulation of many short alkane chains (butane) in -a box near the boiling point at atmospheric pressure.(Please read "WARNING.TXT") - -1) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -2) Run LAMMPS in this order: - -lmp_mpi -i run.in.npt # running the simulation at constant pressure -lmp_mpi -i run.in.nvt # running the simulation at constant temperature - -(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) - ----- Details ---- - -The "Butane" molecule, as well as the "CH2", and "CH3" monomers it contains -use the COMPASS force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "compass_published.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "butane.lt" files all refer to "compass_published.lt", -(as well as the "COMPASS" force-field object which it defines). Excerpt: - -import "compass_published.lt" -CH2 inherits COMPASS { ... -CH3 inherits COMPASS { ... -Butane inherits COMPASS { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the examples which come with moltemplate do this.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_run.sh deleted file mode 100755 index 94d6de972c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.min # minimization -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_setup.sh deleted file mode 100755 index 5cd2142a41..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_visualize.txt deleted file mode 100644 index 3ddb8e6065..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} - pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.9 -style tubes - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg deleted file mode 100644 index 093f557dd9..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/butane.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/butane.jpg deleted file mode 100644 index d1a6e5060b..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/butane.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/ch2_ry90.jpg deleted file mode 100644 index 39a8879557..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/ch2_ry90.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/ch3_ry60.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/ch3_ry60.jpg deleted file mode 100644 index 3fa79ce360..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/ch3_ry60.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/initial_configuration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/initial_configuration_LR.jpg deleted file mode 100644 index 9fa7d195f3..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/initial_configuration_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/butane.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/butane.lt deleted file mode 100644 index ed2c65640e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/butane.lt +++ /dev/null @@ -1,39 +0,0 @@ -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - -Butane inherits COMPASS { - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - # Create an array of 4 objects distributed along the X axis - - monomer1 = new CH3 - monomer2 = new CH2.rot(180,1,0,0).move(1.2533223,0,0) - monomer3 = new CH2.move(2.5066446,0,0) - monomer4 = new CH3.rot(180,0,0,1).move(3.7599669,0,0) - - # Now add a list of bonds connecting the carbon atoms together: - # (Angles, dihedrals, impropers will be automatically added later.) - - write('Data Bond List') { - $bond:b1 $atom:monomer1/C $atom:monomer2/C - $bond:b2 $atom:monomer2/C $atom:monomer3/C - $bond:b3 $atom:monomer3/C $atom:monomer4/C - } - -} # Butane - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch2group.lt deleted file mode 100644 index c281e4d6ff..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,71 +0,0 @@ -# This file contains a definition for the "CH2" molecular subunit. -# First, load the COMPASS force field parameters we will need: - -import "compass_published.lt" # <-- defines the "COMPASS" force field - -# (The "compass_published.lt" file is located in the "force_fields" -# subdirectory distributed with moltemplate.) -# Then define "CH2": - - - - -CH2 inherits COMPASS { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - -} # CH2 - - - - -# COMMENTS: -# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt". -# 2) In this example, the atomic charge of an atom is calculated by summing -# partial charge contributions from neighboring atoms bonded to this atom. -# (according to the rules in "compass_published.lt"). For this reason, -# we can ignore the "charge" column in the "Data Atoms" section. Just -# leave theses charges as "0.0" for now. Moltemplate will recalculate them. -# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part -# of a larger molecule, and (if so) to use the larger parent object's -# molecule id number as it's own. - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch3group.lt deleted file mode 100644 index 394080230a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,70 +0,0 @@ -# This file contains a definition for the "CH3" molecular subunit. -# First, load the COMPASS force field parameters we will need: - -import "compass_published.lt" # <-- defines the "COMPASS" force field - -# (The "compass_published.lt" file is located in the "force_fields" -# subdirectory distributed with moltemplate.) -# Then define "CH3": - - - - -CH3 inherits COMPASS { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 - $atom:H3 $mol:... @atom:h1 0.0 -0.892431 -0.631044 0.000000 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - -} # CH3 - - - - -# COMMENTS: -# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt". -# 2) In this example, the atomic charge of an atom is calculated by summing -# partial charge contributions from neighboring atoms bonded to this atom. -# (according to the rules in "compass_published.lt"). For this reason, -# we can ignore the "charge" column in the "Data Atoms" section. Just -# leave theses charges as "0.0" for now. Moltemplate will recalculate them. -# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part -# of a larger molecule, and (if so) to use the larger parent object's -# molecule id number as it's own. - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/system.lt deleted file mode 100644 index 1f25ac8e96..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/system.lt +++ /dev/null @@ -1,24 +0,0 @@ -import "butane.lt" # <- defines the "Butane" molecule type. - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 62.4 xlo xhi - 0.0 62.4 ylo yhi - 0.0 62.4 zlo zhi -} - - - -# Generate an array of 864 = 12 x 12 x 6 Butane molecules -# which (more or less) uniformly fills the simulation box: - -molecules = new Butane [12].move(0, 0, 5.2) - [12].move(0, 5.2, 0) - [6].move(10.4, 0, 0) - - - -# NOTE: The spacing between molecules is large. There should be extra room to -# move during the initial stages of equilibration. However, you will have to -# run the simulation at NPT conditions later to compress the system to a -# more realistic density. diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.npt deleted file mode 100644 index ec9af62c40..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.npt +++ /dev/null @@ -1,103 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, -# reorient, compress). The system (as defined in the "system.data" file) -# is already expanded. That means there are 3 steps left: - -dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz -thermo_style custom step temp pe etotal epair ebond eangle edihed press vol -thermo 50 -thermo_modify norm yes - -# -- Equilibration: part 1: initial minimization -- - -# Note: In general, it's always a good idea to minimize the system at first. - -minimize 1.0e-5 1.0e-7 100000 400000 -undump dumpeq1 - -write_data system_after_eq1_min.data - -# -- Equilibration part 2: reorienting the molecules (NVT) -- - -timestep 1.0 -dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz - -# Run the system at high temperature (at constant volume) to reorient the -# the molecules (which would otherwise be pointing in the same direction). - -# To speed it up, I randomize the atomic positions for a few thousand steps -# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). -# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) - - -fix fxlan all langevin 900.0 900.0 120 48279 -fix fxnve all nve - -run 4000 - -unfix fxlan -unfix fxnve -# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). -fix fxnvt all nvt temp 900.0 900.0 100.0 - -run 10000 -undump dumpeq2 - - -write_data system_after_eq2_reorient.data - -unfix fxnvt - - -# -- equilibration part 3: Equilibrating the density (NPT) -- - -# Originally, the simulation box (in "system.data" and "system.lt") was -# unrealistically large. The spacing between the molecules was large also. -# I did this to enable the molecules to move freely and reorient themselves. -# After doing that, we should run the simulation under NPT conditions to -# allow the simulation box to contract to it's natural size. -# To help it collapse, we begin the simulation at a relatively high pressure -# Later on, we will slowly decrease it to 1 bar. - -# First cool the system. (Do this at high pressure to avoid bubble formation.) - -dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 - -timestep 1.0 -run 20000 - -# At the very end of the previous simulation, the temperature dropped below -# the boiling point. Run the simulation for longer at these conditions to -# give it a chance for the vapor -> liquid transition to complete. -# We will also slowly decrease the pressure to 1 bar. - -unfix fxnpt -fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt deleted file mode 100644 index ea3ac42167..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 -thermo_style custom step temp pe etotal epair ebond eangle edihed -thermo 100 -thermo_modify norm yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt deleted file mode 100644 index 5ffefbc7f3..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt +++ /dev/null @@ -1,42 +0,0 @@ -This example is a simple simulation of many long alkane chains (hexadecane) in a -box near the boiling point at atmospheric pressure. Please read "WARNING.TXT". - -NOTE: This particular example uses the COMPASS force-field - However, moltemplate is not limited to COMPASS. - -1) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -2) Run LAMMPS in this order: - -lmp_mpi -i run.in.npt # running the simulation at constant pressure -lmp_mpi -i run.in.nvt # running the simulation at constant temperature - -(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) - ----- Details ---- - -The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains -use the COMPASS force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "compass_published.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "hexadecane.lt" files all refer to "compass_published.lt", -(as well as the "COMPASS" force-field object which it defines). Excerpt: - -import "compass_published.lt" -CH2 inherits COMPASS { ... -CH3 inherits COMPASS { ... -Hexadecane inherits COMPASS { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the examples which come with moltemplate do this.) - - diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh deleted file mode 100755 index 4871a06495..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh deleted file mode 100755 index 15a3a963c8..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt deleted file mode 100644 index ab508fc894..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt +++ /dev/null @@ -1,13 +0,0 @@ -# -------- WARNING: -------- - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that the simulation -will reproduce the behavior of real hexadecane molecules, - -# -------- REQUEST FOR HELP: -------- - -However, if you notice a problem with this example, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2017-10-03) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg deleted file mode 100644 index b0d31f8845..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg deleted file mode 100644 index f7c13d0989..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_LR.jpg deleted file mode 100644 index a4151a5fd3..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/images/hexadecane_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch2group.lt deleted file mode 100644 index db7ccabdc9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,70 +0,0 @@ -# This file contains a definition for the "CH2" molecular subunit. -# First, load the COMPASS force field parameters we will need: - -import "compass_published.lt" # <-- defines the "COMPASS" force field - -# (The "compass_published.lt" file is located in the "force_fields" -# subdirectory distributed with moltemplate.) -# Then define "CH2": - - - - -CH2 inherits COMPASS { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - -} # CH2 - - - - -# COMMENTS: -# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt". -# 2) In this example, the atomic charge of an atom is calculated by summing -# partial charge contributions from neighboring atoms bonded to this atom. -# (according to the rules in "compass_published.lt"). For this reason, -# we can ignore the "charge" column in the "Data Atoms" section. Just -# leave theses charges as "0.0" for now. Moltemplate will recalculate them. -# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part -# of a larger molecule, and (if so) to use the larger parent object's -# molecule id number as it's own. - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch3group.lt deleted file mode 100644 index 394080230a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,70 +0,0 @@ -# This file contains a definition for the "CH3" molecular subunit. -# First, load the COMPASS force field parameters we will need: - -import "compass_published.lt" # <-- defines the "COMPASS" force field - -# (The "compass_published.lt" file is located in the "force_fields" -# subdirectory distributed with moltemplate.) -# Then define "CH3": - - - - -CH3 inherits COMPASS { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 - $atom:H3 $mol:... @atom:h1 0.0 -0.892431 -0.631044 0.000000 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - -} # CH3 - - - - -# COMMENTS: -# 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt". -# 2) In this example, the atomic charge of an atom is calculated by summing -# partial charge contributions from neighboring atoms bonded to this atom. -# (according to the rules in "compass_published.lt"). For this reason, -# we can ignore the "charge" column in the "Data Atoms" section. Just -# leave theses charges as "0.0" for now. Moltemplate will recalculate them. -# 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part -# of a larger molecule, and (if so) to use the larger parent object's -# molecule id number as it's own. - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/hexadecane.lt deleted file mode 100644 index 23d1c229a1..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/hexadecane.lt +++ /dev/null @@ -1,79 +0,0 @@ -# This example looks complicated because I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "compass_published.lt" # load the "COMPASS" force-field information -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Hexadecane inherits COMPASS { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - - # Now create an array of 16 "CH2" objects distributed along the X axis - - monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) - - # Each monomer is rotated 180 degrees with respect to the previous - # monomer, and then moved 1.2533223 Angstroms down the X axis. - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - - delete monomers[0] - delete monomers[15] - - monomers[0] = new CH3 - monomers[15] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) - # Note: 18.7998345 = (16-1) * 1.2533223 - - - # Now add a list of bonds connecting the carbon atoms together: - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C - } - -} # Hexadecane - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/system.lt deleted file mode 100644 index 9d90d39c20..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/system.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 62.4 xlo xhi - 0.0 62.4 ylo yhi - 0.0 62.4 zlo zhi -} - -molecules = new Hexadecane [12].move(0, 0, 5.2) - [12].move(0, 5.2, 0) - [2].move(31.2, 0, 0) - - - - -# NOTE: The spacing between molecules is large. There should be extra room to -# move during the initial stages of equilibration. However, you will have to -# run the simulation at NPT conditions later to compress the system to a -# more realistic density. diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt deleted file mode 100644 index 2e9c496817..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt +++ /dev/null @@ -1,102 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, -# reorient, compress). The system (as defined in the "system.data" file) -# is already expanded. That means there are 3 steps left: - -dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz -thermo_style custom step temp pe etotal epair ebond eangle edihed press vol -thermo 50 -thermo_modify norm yes - -# -- Equilibration: part 1: initial minimization -- - -# Note: In general, it's always a good idea to minimize the system at first. - -minimize 1.0e-5 1.0e-7 100000 400000 -undump dumpeq1 - -write_data system_after_eq1_min.data - -# -- Equilibration part 2: reorienting the molecules (NVT) -- - -timestep 1.0 -dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz - -# Run the system at high temperature (at constant volume) to reorient the -# the molecules (which would otherwise be pointing in the same direction). - -# To speed it up, I randomize the atomic positions for a few thousand steps -# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). -# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) - - -fix fxlan all langevin 900.0 900.0 120 48279 -fix fxnve all nve - -run 4000 - -unfix fxlan -unfix fxnve -# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). -fix fxnvt all nvt temp 900.0 900.0 100.0 - -run 50000 -undump dumpeq2 - - -write_data system_after_eq2_reorient.data - -unfix fxnvt - -# -- equilibration part 3: Equilibrating the density (NPT) -- - -# Originally, the simulation box (in "system.data" and "system.lt") was -# unrealistically large. The spacing between the molecules was large also. -# I did this to enable the molecules to move freely and reorient themselves. -# After doing that, we should run the simulation under NPT conditions to -# allow the simulation box to contract to it's natural size. We do that here: -# To help it collapse, we begin the simulation at a relatively high pressure -# Later on, we will slowly decrease it to 1 bar. - -# First cool the system. (Do this at high pressure to avoid bubble formation.) - -dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 - -timestep 1.0 -run 20000 - -# At the very end of the previous simulation, the temperature dropped below -# the boiling point. Run the simulation for longer at these conditions to -# give it a chance for the vapor -> liquid transition to complete. -# We will also slowly decrease the pressure to 1 bar. - -unfix fxnpt -fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt deleted file mode 100644 index 7393961924..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo_style custom step temp pe etotal epair ebond eangle edihed -thermo 100 -thermo_modify norm yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/WARNING.txt deleted file mode 100644 index 99b50a744e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/WARNING.txt +++ /dev/null @@ -1,28 +0,0 @@ -# -------- WARNING: -------- - -This directory contains some examples of all-atom simulations using the OPLSAA -force field. - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that simulations -prepared using moltemplate will reproduce the behavior of other MD codes. - -# -------- REQUEST FOR HELP: -------- - -If you notice a problem with these examples, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2014-4-19) - ---- Improper angles --- - -I am also uncertain whether the improper angle interactions generated by -moltemplate are equivalent to those generated by BOSS or other molecule -builders. (I think they are, but I am worried that we might have listed -the atom types in the wrong order. Let us know if you see discrepancies -between what moltemplate and other molecule builders generates.) - ------------ -For more details how to use the OPLSAA force-field, read the "README.TXT" -file located in "ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT" diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.txt deleted file mode 100644 index 5ddb4ae8f6..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.txt +++ /dev/null @@ -1,37 +0,0 @@ -This example is a simple simulation of a long alkane chain, -in a vacuum at room temperature using the OPLSAA force field. - -1) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -2) Run LAMMPS in this order: - -lmp_mpi -i run.in.min # minimize the energy (to avoid atom overlap) before... -lmp_mpi -i run.in.nvt # running the simulation at constant temperature - -(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) - ----- Details ---- - -The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains -use the OPLSAA force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "loplsaa.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "alkane50.lt" files all refer to "loplsaa.lt", -(as well as the "OPLSAA" force-field object which it defines). Excerpt: - -import "loplsaa.lt" -CH2 inherits OPLSAA { ... -CH3 inherits OPLSAA { ... -Alkane50 inherits OPLSAA { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the examples which come with moltemplate do this.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh deleted file mode 100755 index 94d6de972c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.min # minimization -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh deleted file mode 100755 index 5cd2142a41..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg deleted file mode 100644 index 39a8879557..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg deleted file mode 100644 index ab140a8f9e..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch3_ry60.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/t=0.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/t=0.jpg deleted file mode 100644 index 39633edd5e..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/t=0.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/t=1ns.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/t=1ns.jpg deleted file mode 100644 index da2fe1185e..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/t=1ns.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt deleted file mode 100644 index b15ef139fd..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/alkane50.lt +++ /dev/null @@ -1,137 +0,0 @@ -# This is a simple example showing how to build a long polymer -# (in this case, an alkane chain). I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Alkane50 inherits OPLSAA { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps. - # Rather than create them one-by-one, I decided to create them all - # using a single "new" command. Later, I can modify this array. - - # Create an array of 50 "CH2" objects distributed along the X axis - - monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0) - - # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each - # successive monomer is rotated 180 degrees (with respect to the previous - # monomer), and then moved 1.2533223 Angstroms down the X axis. - # Alternately, if you are reading the coordinates from a file, you don't have - # to indicate the position & orientation of each monomer. In that case, use: - # monomers = new CH2 [50] - - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - - delete monomers[0] - delete monomers[49] - - monomers[0] = new CH3 - monomers[49] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - #monomers[0].move(0,0,0) # <--(this monomer is already in the correct place) - monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0) #61.4127927=49*1.2533223 - - - ## NOTE: Alternately, you can define the polymer without deleting the ends: - # monomers[0] = new CH3 - # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0) - ## Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room: - # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) # move many monomers - ## Now add the final monomer at the end: - # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) - # - ## NOTE: Alternately, you can read the coordinates from a file. - ## In that case, you can use simpler commands: - # monomers[0] = new CH3 - # monomers[1-48] = new CH2[48] - # monomers[49] = new CH3 - - - - # Now add a list of bonds connecting the carbon atoms together: - # (Angles, dihedrals, impropers will be automatically added later.) - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C - $bond:b16 $atom:monomers[15]/C $atom:monomers[16]/C - $bond:b17 $atom:monomers[16]/C $atom:monomers[17]/C - $bond:b18 $atom:monomers[17]/C $atom:monomers[18]/C - $bond:b19 $atom:monomers[18]/C $atom:monomers[19]/C - $bond:b20 $atom:monomers[19]/C $atom:monomers[20]/C - $bond:b21 $atom:monomers[20]/C $atom:monomers[21]/C - $bond:b22 $atom:monomers[21]/C $atom:monomers[22]/C - $bond:b23 $atom:monomers[22]/C $atom:monomers[23]/C - $bond:b24 $atom:monomers[23]/C $atom:monomers[24]/C - $bond:b25 $atom:monomers[24]/C $atom:monomers[25]/C - $bond:b26 $atom:monomers[25]/C $atom:monomers[26]/C - $bond:b27 $atom:monomers[26]/C $atom:monomers[27]/C - $bond:b28 $atom:monomers[27]/C $atom:monomers[28]/C - $bond:b29 $atom:monomers[28]/C $atom:monomers[29]/C - $bond:b30 $atom:monomers[29]/C $atom:monomers[30]/C - $bond:b31 $atom:monomers[30]/C $atom:monomers[31]/C - $bond:b32 $atom:monomers[31]/C $atom:monomers[32]/C - $bond:b33 $atom:monomers[32]/C $atom:monomers[33]/C - $bond:b34 $atom:monomers[33]/C $atom:monomers[34]/C - $bond:b35 $atom:monomers[34]/C $atom:monomers[35]/C - $bond:b36 $atom:monomers[35]/C $atom:monomers[36]/C - $bond:b37 $atom:monomers[36]/C $atom:monomers[37]/C - $bond:b38 $atom:monomers[37]/C $atom:monomers[38]/C - $bond:b39 $atom:monomers[38]/C $atom:monomers[39]/C - $bond:b40 $atom:monomers[39]/C $atom:monomers[40]/C - $bond:b41 $atom:monomers[40]/C $atom:monomers[41]/C - $bond:b42 $atom:monomers[41]/C $atom:monomers[42]/C - $bond:b43 $atom:monomers[42]/C $atom:monomers[43]/C - $bond:b44 $atom:monomers[43]/C $atom:monomers[44]/C - $bond:b45 $atom:monomers[44]/C $atom:monomers[45]/C - $bond:b46 $atom:monomers[45]/C $atom:monomers[46]/C - $bond:b47 $atom:monomers[46]/C $atom:monomers[47]/C - $bond:b48 $atom:monomers[47]/C $atom:monomers[48]/C - $bond:b49 $atom:monomers[48]/C $atom:monomers[49]/C - } - -} # Alkane50 - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt deleted file mode 100644 index c800d56679..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,82 +0,0 @@ -# This file contains a definition for the "CH2" molecular subunit. - -# First, load the OPLS force field parameters we will need. -# These 2 files are located in the "force_fields" subdirectory -# distributed with moltemplate. - -import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field -import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from - # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 - # To use the ordinary OPLSAA force field parameters, - # (instead of the Sui et al. parameters), change the - # atom types below from "@atom:81L","@atom:85LCH2" to - # "@atom:81" and "@atom:85" (defined in "oplsaa.lt") - - - -# Then define "CH2": - - -CH2 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:81L 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 -0.892431 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - - # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt": - # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" - # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" - # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" - # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" - # In this example, atomic charges are generated by atom type (according to the - # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. - # The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - -} # CH2 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt deleted file mode 100644 index 95d48d8530..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,84 +0,0 @@ -# This file contains a definition for the "CH3" molecular subunit. - -# First, load the OPLS force field parameters we will need. -# These 2 files are located in the "force_fields" subdirectory -# of the moltemplate distribution. - -import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field -import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from - # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 - # To use the ordinary OPLSAA force field parameters, - # (instead of the Sui et al. parameters), change the - # atom types below from "@atom:80L","@atom:85LCH3" to - # "@atom:80" and "@atom:85" (defined in "oplsaa.lt") - - - -# Then define "CH3": - - -CH3 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:80L 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 -0.892431 - $atom:H3 $mol:... @atom:85LCH3 0.0 -0.892431 -0.631044 0.000000 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - - # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt", - # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" - # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" - # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" - # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" - # In this example, atomic charges are generated by atom type (according to the - # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. - # The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - -} # CH3 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt deleted file mode 100644 index f62ecc09b6..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/system.lt +++ /dev/null @@ -1,31 +0,0 @@ -import "alkane50.lt" # Defines the "Alkane50" molecule - - -polymer = new Alkane50 - - - -# Specify the size of the world the polymer lives in: -write_once("Data Boundary") { - 0.0 72.0 xlo xhi - 0.0 72.0 ylo yhi - 0.0 72.0 zlo zhi -} - - - - - -############################################################################### -# Note: If you want to create multiple polymers, and/or mix them with other -# molecules, just add more "new" commands, for example: -# polymer1 = new Alkane50.move(0,0,10) -# polymer2 = new Alkane50.move(0,0,20) -# : -# ...or use array notation, for example: -# polymers = new Alkane50[20].move(0,0,10) -# -# Note: Multidimensional arrays can be used to fill a planar region or a volume -# polymers = new Alkane50 [4].move(0, 0, 30.0) -# [4].move(0, 30.0, 0) -# [2].move(70.0, 0, 0) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.min b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.min deleted file mode 100644 index 5d0bcffd8e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.min +++ /dev/null @@ -1,37 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. - -thermo 50 -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz -minimize 1.0e-4 1.0e-6 100000 400000 - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -write_data system_after_min.data - - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.nvt deleted file mode 100644 index d5b77423a2..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.nvt +++ /dev/null @@ -1,38 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must minimize the system beforehand by using "run.in.min". -# This will create the file "system_after_min.data" which this file reads. - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier simulation - -read_data "system_after_min.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 1000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt deleted file mode 100644 index 4a6377569d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt +++ /dev/null @@ -1,37 +0,0 @@ -This example is a simple simulation of many short alkane chains (butane) in a -box near the boiling point at atmospheric pressure. Please read "WARNING.TXT". - -1) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -2) Run LAMMPS in this order: - -lmp_mpi -i run.in.npt # running the simulation at constant pressure -lmp_mpi -i run.in.nvt # running the simulation at constant temperature - -(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) - ----- Details ---- - -The "Butane50" molecule, as well as the "CH2", and "CH3" monomers it contains -use the OPLSAA force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "oplsaa.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "butane.lt" files all refer to "oplsaa.lt", -(as well as the "OPLSAA" force-field object which it defines). Excerpt: - -import "oplsaa.lt" -CH2 inherits OPLSAA { ... -CH3 inherits OPLSAA { ... -Butane inherits OPLSAA { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the examples which come with moltemplate do this.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh deleted file mode 100755 index 94d6de972c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.min # minimization -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh deleted file mode 100755 index 5cd2142a41..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt deleted file mode 100644 index b39d8901ad..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} - pbc box -shiftcenterrel {-0.05 -0.05 -0.05} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg deleted file mode 100644 index 093f557dd9..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/butane.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/butane.jpg deleted file mode 100644 index a1bcb4aee6..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/butane.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/ch2_ry90.jpg deleted file mode 100644 index 39a8879557..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/ch2_ry90.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/ch3_ry60.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/ch3_ry60.jpg deleted file mode 100644 index ab140a8f9e..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/ch3_ry60.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/initial_configuration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/initial_configuration_LR.jpg deleted file mode 100644 index 9fa7d195f3..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/initial_configuration_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt deleted file mode 100644 index 8c21db265c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/butane.lt +++ /dev/null @@ -1,42 +0,0 @@ -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - -Butane inherits OPLSAA { - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - # Create an array of 4 objects distributed along the X axis - - monomer1 = new CH3 - monomer2 = new CH2.rot(180,1,0,0).move(1.2533223,0,0) - monomer3 = new CH2.move(2.5066446,0,0) - monomer4 = new CH3.rot(180,0,0,1).move(3.7599669,0,0) - - # Now add a list of bonds connecting the carbon atoms together: - # (Angles, dihedrals, impropers will be automatically added later.) - - write('Data Bond List') { - $bond:b1 $atom:monomer1/C $atom:monomer2/C - $bond:b2 $atom:monomer2/C $atom:monomer3/C - $bond:b3 $atom:monomer3/C $atom:monomer4/C - } - -} # Butane - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt deleted file mode 100644 index 665e8e6607..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,67 +0,0 @@ -# This file contains a definition for the "CH2" molecular subunit. - -# First, load the OPLS force field parameters we will need. -# This file is located in the "force_fields" subdirectory -# of the moltemplate distribution. - -import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field - - -# Then define "CH2": - - -CH2 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:81 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:85 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:85 0.0 0.000000 0.631044 -0.892431 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - -} # CH2 - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -# ---- NOTES: ---- -# -# Atom type numbers (@atom:80,81,85) are defined in "oplsaa.lt", -# @atom:80 "Alkane CH3-" -# @atom:81 "Alkane -CH2-" -# @atom:85 "Alkane H-C CH3" -# @atom:85 "Alkane H-C CH2" -# In this example, atomic charges are generated by atom type (according to the -# rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now. -# The "..." in "$mol:..." tells moltemplate that this molecule may be part -# of a larger molecule, and (if so) to use the larger parent object's -# molecule id number as it's own. -# -######### (scratchwork calculations for the atomic coordinates) ######### -# -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt deleted file mode 100644 index bf802b3162..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,69 +0,0 @@ -# This file contains a definition for the "CH3" molecular subunit. - -# First, load the OPLS force field parameters we will need. -# This file is located in the "force_fields" subdirectory -# of the moltemplate distribution. - -import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field - - -# Then define "CH3": - - -CH3 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:80 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:85 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:85 0.0 0.000000 0.631044 -0.892431 - $atom:H3 $mol:... @atom:85 0.0 -0.892431 -0.631044 0.000000 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - -} # CH3 - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -# ---- NOTES: ---- -# -# Atom type numbers (@atom:80,81,85) are defined in "oplsaa.lt", -# @atom:80 "Alkane CH3-" -# @atom:81 "Alkane -CH2-" -# @atom:85 "Alkane H-C CH3" -# @atom:85 "Alkane H-C CH2" -# In this example, atomic charges are generated by atom type (according to the -# rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now. -# The "..." in "$mol:..." tells moltemplate that this molecule may be part -# of a larger molecule, and (if so) to use the larger parent object's -# molecule id number as it's own. -# -######### (scratchwork calculations for the atomic coordinates) ######### -# -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt deleted file mode 100644 index 52b5126494..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt +++ /dev/null @@ -1,25 +0,0 @@ -import "butane.lt" # <- defines the "Butane" molecule type. - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 62.4 xlo xhi - 0.0 62.4 ylo yhi - 0.0 62.4 zlo zhi -} - - - -# Generate an array of 864 = 12 x 12 x 6 Butane molecules -# which (more or less) uniformly fills the simulation box: - -molecules = new Butane [12].move(0, 0, 5.2) - [12].move(0, 5.2, 0) - [6].move(10.4, 0, 0) - - - - -# NOTE: The spacing between molecules is large. There should be extra room to -# move during the initial stages of equilibration. However, you will have to -# run the simulation at NPT conditions later to compress the system to a -# more realistic density. diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.npt deleted file mode 100644 index ec9af62c40..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.npt +++ /dev/null @@ -1,103 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, -# reorient, compress). The system (as defined in the "system.data" file) -# is already expanded. That means there are 3 steps left: - -dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz -thermo_style custom step temp pe etotal epair ebond eangle edihed press vol -thermo 50 -thermo_modify norm yes - -# -- Equilibration: part 1: initial minimization -- - -# Note: In general, it's always a good idea to minimize the system at first. - -minimize 1.0e-5 1.0e-7 100000 400000 -undump dumpeq1 - -write_data system_after_eq1_min.data - -# -- Equilibration part 2: reorienting the molecules (NVT) -- - -timestep 1.0 -dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz - -# Run the system at high temperature (at constant volume) to reorient the -# the molecules (which would otherwise be pointing in the same direction). - -# To speed it up, I randomize the atomic positions for a few thousand steps -# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). -# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) - - -fix fxlan all langevin 900.0 900.0 120 48279 -fix fxnve all nve - -run 4000 - -unfix fxlan -unfix fxnve -# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). -fix fxnvt all nvt temp 900.0 900.0 100.0 - -run 10000 -undump dumpeq2 - - -write_data system_after_eq2_reorient.data - -unfix fxnvt - - -# -- equilibration part 3: Equilibrating the density (NPT) -- - -# Originally, the simulation box (in "system.data" and "system.lt") was -# unrealistically large. The spacing between the molecules was large also. -# I did this to enable the molecules to move freely and reorient themselves. -# After doing that, we should run the simulation under NPT conditions to -# allow the simulation box to contract to it's natural size. -# To help it collapse, we begin the simulation at a relatively high pressure -# Later on, we will slowly decrease it to 1 bar. - -# First cool the system. (Do this at high pressure to avoid bubble formation.) - -dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 - -timestep 1.0 -run 20000 - -# At the very end of the previous simulation, the temperature dropped below -# the boiling point. Run the simulation for longer at these conditions to -# give it a chance for the vapor -> liquid transition to complete. -# We will also slowly decrease the pressure to 1 bar. - -unfix fxnpt -fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt deleted file mode 100644 index ea3ac42167..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 -thermo_style custom step temp pe etotal epair ebond eangle edihed -thermo 100 -thermo_modify norm yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt deleted file mode 100644 index 470df87550..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt +++ /dev/null @@ -1,9 +0,0 @@ -This is an example of how to use the OPLSAA force-field in LAMMPS - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh deleted file mode 100755 index c27520076e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh deleted file mode 100755 index 0869d7b783..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh +++ /dev/null @@ -1,35 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt deleted file mode 100644 index 642c85c24c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} - pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.5 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg deleted file mode 100644 index 356c784256..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg deleted file mode 100644 index b9ff053fcb..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_50bar_t=100000_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg deleted file mode 100644 index 65949a4684..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene+benzene_t=0_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg deleted file mode 100644 index ab5bbbf49b..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/ethylene.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt deleted file mode 100644 index 5f5e8d904a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt +++ /dev/null @@ -1,55 +0,0 @@ -import "oplsaa.lt" - -# The "oplsaa.lt" file contains force-field definitions, -# partial charges and masses for the atoms in your system. - -# Note: -# Atom type @atom:90 corresponds to "Aromatic C" -# Atom type @atom:91 corresponds to "Aromatic H-C" - -Benzene inherits OPLSAA { - - # atom-id mol-id atom-type charge X Y Z # comment - - write("Data Atoms") { - $atom:C1 $mol @atom:90 0.00 -0.739 1.189 -0.00733 # 90 = "Aromatic C" - $atom:C2 $mol @atom:90 0.00 0.614 1.208 0.35167 # 90 = "Aromatic C" - $atom:C3 $mol @atom:90 0.00 1.353 0.019 0.35867 # 90 = "Aromatic C" - $atom:C4 $mol @atom:90 0.00 0.739 -1.189 0.00667 # 90 = "Aromatic C" - $atom:C5 $mol @atom:90 0.00 -0.614 -1.208 -0.35133 # 90 = "Aromatic C" - $atom:C6 $mol @atom:90 0.00 -1.353 -0.019 -0.35833 # 90 = "Aromatic C" - $atom:H11 $mol @atom:91 0.00 -1.309 2.106 -0.01233 # 91 = "Aromatic H-C" - $atom:H21 $mol @atom:91 0.00 1.088 2.14 0.62267 # 91 = "Aromatic H-C" - $atom:H31 $mol @atom:91 0.00 2.397 0.034 0.63467 # 91 = "Aromatic H-C" - $atom:H41 $mol @atom:91 0.00 1.309 -2.106 0.01267 # 91 = "Aromatic H-C" - $atom:H51 $mol @atom:91 0.00 -1.088 -2.14 -0.62233 # 91 = "Aromatic H-C" - $atom:H61 $mol @atom:91 0.00 -2.397 -0.034 -0.63533 # 91 = "Aromatic H-C" - } - # Note: You don't have to specify the charge in this example because - # we are using the OPLSAA force-field assigns this by atom-type. - # Just leave these numbers as 0.00 for now. - # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). - # If we put "$mol" there, moltemplate will generate this integer for you - - # A list of the bonds in the molecule - # BondID AtomID1 AtomID2 - - write("Data Bond List") { - $bond:C12 $atom:C1 $atom:C2 - $bond:C23 $atom:C2 $atom:C3 - $bond:C34 $atom:C3 $atom:C4 - $bond:C45 $atom:C4 $atom:C5 - $bond:C56 $atom:C5 $atom:C6 - $bond:C61 $atom:C6 $atom:C1 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C2H2 $atom:C2 $atom:H21 - $bond:C3H3 $atom:C3 $atom:H31 - $bond:C4H4 $atom:C4 $atom:H41 - $bond:C5H5 $atom:C5 $atom:H51 - $bond:C6H6 $atom:C6 $atom:H61 - } - - # In the "Data Bond List" section we don't have to specify the bond type. - # The bond-type will be determined by the atom type (according to "oplsaa.lt") - -} # Benzene diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt deleted file mode 100644 index 3515702d1d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt +++ /dev/null @@ -1,45 +0,0 @@ -import "oplsaa.lt" - -# The "oplsaa.lt" file contains force-field definitions, -# partial charges and masses for the atoms in your system. - -# Note: -# Atom type 88 corresponds to "Alkene H2-C=" -# Atom type 89 corresponds to "Alkene H-C=" - - - -Ethylene inherits OPLSAA { - - # atom-id mol-id atom-type charge X Y Z # comment - - write('Data Atoms') { - $atom:C1 $mol @atom:88 0.00 -0.6695 0.00000 0.000 #88 = "Alkene H2-C=" - $atom:C2 $mol @atom:88 0.00 0.6695 0.00000 0.000 #88 = "Alkene H2-C=" - $atom:H11 $mol @atom:89 0.00 -1.23422 -0.85446 0.000 #89 = "Alkene H-C=" - $atom:H12 $mol @atom:89 0.00 -1.23422 0.85446 0.000 #89 = "Alkene H-C=" - $atom:H21 $mol @atom:89 0.00 1.23422 -0.85446 0.000 #89 = "Alkene H-C=" - $atom:H22 $mol @atom:89 0.00 1.23422 0.85446 0.000 #89 = "Alkene H-C=" - } - # Note: You don't have to specify the charge in this example because - # we are using the OPLSAA force-field assigns this by atom-type. - # Just leave these numbers as 0.00 for now. - # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). - # If we put "$mol" there, moltemplate will generate this integer for you - - # A list of the bonds in the molecule - # BondID AtomID1 AtomID2 - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C1H2 $atom:C1 $atom:H12 - $bond:C2H1 $atom:C2 $atom:H21 - $bond:C2H2 $atom:C2 $atom:H22 - } - - # In the "Data Bond List" section we don't have to specify the bond type. - # The bond-type will be determined by the atom type (according to "oplsaa.lt") - -} # Ethylene - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt deleted file mode 100644 index a28fd9f4af..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt +++ /dev/null @@ -1,28 +0,0 @@ -import "ethylene.lt" # <- defines the "Ethylene" molecule type. -import "benzene.lt" # <- defines the "Benzene" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 48.00 xlo xhi - 0.0 48.00 ylo yhi - 0.0 48.00 zlo zhi -} - -# Create 216 ethylenes and 108 benzenes - -ethylenes = new Ethylene[6].move(8.0, 0, 0) - [6].move(0, 8.0, 0) - [6].move(0, 0, 8.0) - -benzenes = new Benzene[6].move(8.0, 0, 0) - [6].move(0, 8.0, 0) - [3].move(0, 0, 16.0) - -# Now shift the positions of all of the benzene molecules, -# to reduce the chance that they overlap with the ethylene molecules. - -benzenes[*][*][*].move(4.0, 4.0, 4.0) - -# Note: There is also an example which shows how to generate the coordinates -# using PACKMOL. (That allows us to omit the coordinates and .move() commands.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt deleted file mode 100644 index 527599ba88..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt +++ /dev/null @@ -1,58 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "(This is not really necessary, but it seems to speed up equilibration.)" -print "---------------------------------------------------------------------------" - -fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K -fix fxnph all nph iso 50.0 50.0 1000.0 # pressure: 50 barr -run 2000 -unfix fxlan -unfix fxnph - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz -# temperature: 300 K, pressure: 50 barr -fix fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0 -thermo 100 -#thermo_modify flush yes - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt deleted file mode 100644 index 09b6a6b146..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt +++ /dev/null @@ -1,51 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 2.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 200000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.txt deleted file mode 100644 index 1ba9acc219..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.txt +++ /dev/null @@ -1,23 +0,0 @@ - -This is an example of how to use the OPLSAA force-field in LAMMPS - -This example also shows how to use moltemplate in combination with PACKMOL. -(PACKMOL is a useful program for generating atomic coordinates. In this example, - moltemplate.sh is only used to create the topology, force-field and charges, - and PACKMOL generates the coordinates, which moltemplate reads (in "step 1"). - Moltemplate can also be used for generating atomic coordinates, especially - for mixing many small molecules together, as we do in this example. However - I wanted to demonstrate how to combine PACKMOL with moltemplate.sh. - In some other scenarios, such as protein solvation, PACKMOL does a much - better job than moltemplate.) - -As of 2016-11-21, this code has not been tested for accuracy. -(See the WARNING.TXT file.) - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh deleted file mode 100755 index c27520076e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh deleted file mode 100755 index c4550c60d2..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh +++ /dev/null @@ -1,43 +0,0 @@ - -# Create the coordinates of the atoms using PACKMOL -cd packmol_files - - packmol < mix_ethylene+benzene.inp - mv -f system.xyz ../moltemplate_files/ - -cd .. - - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -xyz system.xyz system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -xyz system.xyz -checkff system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg deleted file mode 100644 index 356c784256..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene+benzene_box80x80x80_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene+benzene_box80x80x80_LR.jpg deleted file mode 100644 index 00c82d3d9f..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene+benzene_box80x80x80_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg deleted file mode 100644 index ab5bbbf49b..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt deleted file mode 100644 index 5f5e8d904a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt +++ /dev/null @@ -1,55 +0,0 @@ -import "oplsaa.lt" - -# The "oplsaa.lt" file contains force-field definitions, -# partial charges and masses for the atoms in your system. - -# Note: -# Atom type @atom:90 corresponds to "Aromatic C" -# Atom type @atom:91 corresponds to "Aromatic H-C" - -Benzene inherits OPLSAA { - - # atom-id mol-id atom-type charge X Y Z # comment - - write("Data Atoms") { - $atom:C1 $mol @atom:90 0.00 -0.739 1.189 -0.00733 # 90 = "Aromatic C" - $atom:C2 $mol @atom:90 0.00 0.614 1.208 0.35167 # 90 = "Aromatic C" - $atom:C3 $mol @atom:90 0.00 1.353 0.019 0.35867 # 90 = "Aromatic C" - $atom:C4 $mol @atom:90 0.00 0.739 -1.189 0.00667 # 90 = "Aromatic C" - $atom:C5 $mol @atom:90 0.00 -0.614 -1.208 -0.35133 # 90 = "Aromatic C" - $atom:C6 $mol @atom:90 0.00 -1.353 -0.019 -0.35833 # 90 = "Aromatic C" - $atom:H11 $mol @atom:91 0.00 -1.309 2.106 -0.01233 # 91 = "Aromatic H-C" - $atom:H21 $mol @atom:91 0.00 1.088 2.14 0.62267 # 91 = "Aromatic H-C" - $atom:H31 $mol @atom:91 0.00 2.397 0.034 0.63467 # 91 = "Aromatic H-C" - $atom:H41 $mol @atom:91 0.00 1.309 -2.106 0.01267 # 91 = "Aromatic H-C" - $atom:H51 $mol @atom:91 0.00 -1.088 -2.14 -0.62233 # 91 = "Aromatic H-C" - $atom:H61 $mol @atom:91 0.00 -2.397 -0.034 -0.63533 # 91 = "Aromatic H-C" - } - # Note: You don't have to specify the charge in this example because - # we are using the OPLSAA force-field assigns this by atom-type. - # Just leave these numbers as 0.00 for now. - # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). - # If we put "$mol" there, moltemplate will generate this integer for you - - # A list of the bonds in the molecule - # BondID AtomID1 AtomID2 - - write("Data Bond List") { - $bond:C12 $atom:C1 $atom:C2 - $bond:C23 $atom:C2 $atom:C3 - $bond:C34 $atom:C3 $atom:C4 - $bond:C45 $atom:C4 $atom:C5 - $bond:C56 $atom:C5 $atom:C6 - $bond:C61 $atom:C6 $atom:C1 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C2H2 $atom:C2 $atom:H21 - $bond:C3H3 $atom:C3 $atom:H31 - $bond:C4H4 $atom:C4 $atom:H41 - $bond:C5H5 $atom:C5 $atom:H51 - $bond:C6H6 $atom:C6 $atom:H61 - } - - # In the "Data Bond List" section we don't have to specify the bond type. - # The bond-type will be determined by the atom type (according to "oplsaa.lt") - -} # Benzene diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt deleted file mode 100644 index 3515702d1d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt +++ /dev/null @@ -1,45 +0,0 @@ -import "oplsaa.lt" - -# The "oplsaa.lt" file contains force-field definitions, -# partial charges and masses for the atoms in your system. - -# Note: -# Atom type 88 corresponds to "Alkene H2-C=" -# Atom type 89 corresponds to "Alkene H-C=" - - - -Ethylene inherits OPLSAA { - - # atom-id mol-id atom-type charge X Y Z # comment - - write('Data Atoms') { - $atom:C1 $mol @atom:88 0.00 -0.6695 0.00000 0.000 #88 = "Alkene H2-C=" - $atom:C2 $mol @atom:88 0.00 0.6695 0.00000 0.000 #88 = "Alkene H2-C=" - $atom:H11 $mol @atom:89 0.00 -1.23422 -0.85446 0.000 #89 = "Alkene H-C=" - $atom:H12 $mol @atom:89 0.00 -1.23422 0.85446 0.000 #89 = "Alkene H-C=" - $atom:H21 $mol @atom:89 0.00 1.23422 -0.85446 0.000 #89 = "Alkene H-C=" - $atom:H22 $mol @atom:89 0.00 1.23422 0.85446 0.000 #89 = "Alkene H-C=" - } - # Note: You don't have to specify the charge in this example because - # we are using the OPLSAA force-field assigns this by atom-type. - # Just leave these numbers as 0.00 for now. - # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). - # If we put "$mol" there, moltemplate will generate this integer for you - - # A list of the bonds in the molecule - # BondID AtomID1 AtomID2 - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C1H2 $atom:C1 $atom:H12 - $bond:C2H1 $atom:C2 $atom:H21 - $bond:C2H2 $atom:C2 $atom:H22 - } - - # In the "Data Bond List" section we don't have to specify the bond type. - # The bond-type will be determined by the atom type (according to "oplsaa.lt") - -} # Ethylene - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt deleted file mode 100644 index fae58d65c9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt +++ /dev/null @@ -1,21 +0,0 @@ -import "ethylene.lt" # <- defines the "Ethylene" molecule type. -import "benzene.lt" # <- defines the "Benzene" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 80.00 xlo xhi - 0.0 80.00 ylo yhi - 0.0 80.00 zlo zhi -} - - -# Create 1000 ethylenes and 500 benzenes -# List them in the same order they appear in the PACKMOL .inp file(s). - -ethylenes = new Ethylene[1000] -benzenes = new Benzene[500] - -# Note: We can omit the .move() and .rot() commands which normally appear -# after the "new" command because we will be using a separate program -# (PACKMOL) to generate the coordinates of these molecules. diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt deleted file mode 100644 index f0e39ec90a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt +++ /dev/null @@ -1,5 +0,0 @@ -You can use packmol to create a file containing the atomic coordinates -for a system of ethylene mixed with benzene using this command: - -packmol < mix_ethylene+benzene.inp - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz deleted file mode 100644 index 76af485144..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz +++ /dev/null @@ -1,14 +0,0 @@ -12 - Benzene -C1 -0.739 1.189 -0.00733 -C2 0.614 1.208 0.35167 -C3 1.353 0.019 0.35867 -C4 0.739 -1.189 0.00667 -C5 -0.614 -1.208 -0.35133 -C6 -1.353 -0.019 -0.35833 -H11 -1.309 2.106 -0.01233 -H21 1.088 2.14 0.62267 -H31 2.397 0.034 0.63467 -H41 1.309 -2.106 0.01267 -H51 -1.088 -2.14 -0.62233 -H61 -2.397 -0.034 -0.63533 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz deleted file mode 100644 index 35326fe81f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz +++ /dev/null @@ -1,8 +0,0 @@ -6 - Ethylene -C1 -0.6695 0.000000 0.000000 -C2 0.6695 0.000000 0.000000 -H11 -1.234217 -0.854458 0.000000 -H12 -1.234217 0.854458 0.000000 -H21 1.234217 -0.854458 0.000000 -H22 1.234217 0.854458 0.000000 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp deleted file mode 100644 index 76202ebf30..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp +++ /dev/null @@ -1,31 +0,0 @@ -# -# A mixture of ethylene and benzene -# - -# All the atoms from diferent molecules will be separated at least 2.0 -# Anstroms at the solution. - -tolerance 2.0 - -# The file type of input and output files is XYZ - -filetype xyz - -# The name of the output file - -output system.xyz - -# 1000 water molecules and 500 urea molecules will be put in a box -# defined by the minimum coordinates x, y and z = 0. 0. 0. and maximum -# coordinates 80. 80. 80. That is, they will be put in a cube of side -# 80. (the keyword "inside cube 0. 0. 0. 80.") could be used as well. - -structure ethylene.xyz - number 1000 - inside box 0. 0. 0. 80. 80. 80. -end structure - -structure benzene.xyz - number 500 - inside box 0. 0. 0. 80. 80. 80. -end structure diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt deleted file mode 100644 index 1066f810d7..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt +++ /dev/null @@ -1,58 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "(This is not really necessary, but it seems to speed up equilibration.)" -print "---------------------------------------------------------------------------" - -fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K -fix fxnph all nph iso 50.0 50.0 1000.0 # pressure: 50 barr -run 2000 -unfix fxlan -unfix fxnph - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz -# temperature: 300 K, pressure: 50 barr -fix fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0 -thermo 100 -#thermo_modify flush yes - -run 200000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt deleted file mode 100644 index 2f3b81c186..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt +++ /dev/null @@ -1,51 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 200000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt deleted file mode 100644 index bfd39e8f47..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt +++ /dev/null @@ -1,42 +0,0 @@ -This example is a simple simulation of many long alkane chains (hexadecane) in a -box near the boiling point atmospheric pressure. Please read "WARNING.TXT". - -NOTE: This particular example uses the OPLSAA force-field - However, moltemplate is not limited to OPLSAA. - -1) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -2) Run LAMMPS in this order: - -lmp_mpi -i run.in.npt # running the simulation at constant pressure -lmp_mpi -i run.in.nvt # running the simulation at constant temperature - -(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) - ----- Details ---- - -The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains -use the OPLSAA force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "loplsaa.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "hexadecane.lt" files all refer to "loplsaa.lt", -(as well as the "OPLSAA" force-field object which it defines). Excerpt: - -import "loplsaa.lt" -CH2 inherits OPLSAA { ... -CH3 inherits OPLSAA { ... -Hexadecane inherits OPLSAA { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the examples which come with moltemplate do this.) - - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh deleted file mode 100755 index 4871a06495..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh deleted file mode 100755 index 15a3a963c8..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt deleted file mode 100644 index 215e7fcf91..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt +++ /dev/null @@ -1,13 +0,0 @@ -# -------- WARNING: -------- - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that the simulation -will reproduce the behavior of real hexadecane molecules - -# -------- REQUEST FOR HELP: -------- - -However, if you notice a problem with this example, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2014-12-16) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg deleted file mode 100644 index 5a5a188aed..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch2_ry60_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch3_ry60_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch3_ry60_LR.jpg deleted file mode 100644 index 65e20353ca..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/ch3_ry60_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg deleted file mode 100644 index b0d31f8845..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg deleted file mode 100644 index f7c13d0989..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=10ps_npt_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg deleted file mode 100644 index a4151a5fd3..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/images/hexadecane_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt deleted file mode 100644 index c800d56679..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,82 +0,0 @@ -# This file contains a definition for the "CH2" molecular subunit. - -# First, load the OPLS force field parameters we will need. -# These 2 files are located in the "force_fields" subdirectory -# distributed with moltemplate. - -import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field -import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from - # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 - # To use the ordinary OPLSAA force field parameters, - # (instead of the Sui et al. parameters), change the - # atom types below from "@atom:81L","@atom:85LCH2" to - # "@atom:81" and "@atom:85" (defined in "oplsaa.lt") - - - -# Then define "CH2": - - -CH2 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:81L 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 -0.892431 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - - # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt": - # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" - # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" - # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" - # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" - # In this example, atomic charges are generated by atom type (according to the - # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. - # The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - -} # CH2 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt deleted file mode 100644 index 95d48d8530..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,84 +0,0 @@ -# This file contains a definition for the "CH3" molecular subunit. - -# First, load the OPLS force field parameters we will need. -# These 2 files are located in the "force_fields" subdirectory -# of the moltemplate distribution. - -import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field -import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from - # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 - # To use the ordinary OPLSAA force field parameters, - # (instead of the Sui et al. parameters), change the - # atom types below from "@atom:80L","@atom:85LCH3" to - # "@atom:80" and "@atom:85" (defined in "oplsaa.lt") - - - -# Then define "CH3": - - -CH3 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:80L 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 -0.892431 - $atom:H3 $mol:... @atom:85LCH3 0.0 -0.892431 -0.631044 0.000000 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - - # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt", - # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" - # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" - # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" - # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" - # In this example, atomic charges are generated by atom type (according to the - # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. - # The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - -} # CH3 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt deleted file mode 100644 index 96e9e6b4bf..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt +++ /dev/null @@ -1,79 +0,0 @@ -# This example looks complicated because I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "oplsaa.lt" # load the "OPLSAA" force-field information -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Hexadecane inherits OPLSAA { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - - # Now create an array of 16 "CH2" objects distributed along the X axis - - monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) - - # Each monomer is rotated 180 degrees with respect to the previous - # monomer, and then moved 1.2533223 Angstroms down the X axis. - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - - delete monomers[0] - delete monomers[15] - - monomers[0] = new CH3 - monomers[15] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) - # Note: 18.7998345 = (16-1) * 1.2533223 - - - # Now add a list of bonds connecting the carbon atoms together: - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C - } - -} # Hexadecane - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt deleted file mode 100644 index 4e0cfaec69..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt +++ /dev/null @@ -1,18 +0,0 @@ -import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 62.4 xlo xhi - 0.0 62.4 ylo yhi - 0.0 62.4 zlo zhi -} - -molecules = new Hexadecane [12].move(0, 0, 5.2) - [12].move(0, 5.2, 0) - [2].move(31.2, 0, 0) - - -# NOTE: The spacing between molecules is large. There should be extra room to -# move during the initial stages of equilibration. However, you will have to -# run the simulation at NPT conditions later to compress the system to a -# more realistic density. diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt deleted file mode 100644 index f30c796b47..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt +++ /dev/null @@ -1,100 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, -# reorient, compress). The system (as defined in the "system.data" file) -# is already expanded. That means there are 3 steps left: - -dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz -thermo 50 - -# -- Equilibration: part 1: initial minimization -- - -# Note: In general, it's always a good idea to minimize the system at first. - -minimize 1.0e-5 1.0e-7 100000 400000 -undump dumpeq1 - -write_data system_after_eq1_min.data - -# -- Equilibration part 2: reorienting the molecules (NVT) -- - -timestep 1.0 -dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz - -# Run the system at high temperature (at constant volume) to reorient the -# the molecules (which would otherwise be pointing in the same direction). - -# To speed it up, I randomize the atomic positions for a few thousand steps -# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). -# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) - - -fix fxlan all langevin 900.0 900.0 120 48279 -fix fxnve all nve - -run 4000 - -unfix fxlan -unfix fxnve -# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). -fix fxnvt all nvt temp 900.0 900.0 100.0 - -run 50000 -undump dumpeq2 - - -write_data system_after_eq2_reorient.data - -unfix fxnvt - -# -- equilibration part 3: Equilibrating the density (NPT) -- - -# Originally, the simulation box (in "system.data" and "system.lt") was -# unrealistically large. The spacing between the molecules was large also. -# I did this to enable the molecules to move freely and reorient themselves. -# After doing that, we should run the simulation under NPT conditions to -# allow the simulation box to contract to it's natural size. We do that here: -# To help it collapse, we begin the simulation at a relatively high pressure -# Later on, we will slowly decrease it to 1 bar. - -# First cool the system. (Do this at high pressure to avoid bubble formation.) - -dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 - -timestep 1.0 -run 20000 - -# At the very end of the previous simulation, the temperature dropped below -# the boiling point. Run the simulation for longer at these conditions to -# give it a chance for the vapor -> liquid transition to complete. -# We will also slowly decrease the pressure to 1 bar. - -unfix fxnpt -fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt deleted file mode 100644 index 6f74ef0870..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 270.0 270.0 500.0 tchain 1 -thermo_style custom step temp pe etotal epair ebond eangle edihed -thermo 100 -thermo_modify norm yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt deleted file mode 100644 index 9114c637a8..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt +++ /dev/null @@ -1,24 +0,0 @@ -This example demonstrates how to build a simulation containing a box of methane. -(Not a very interesting example.) - ----- Details ---- - -The methane molecules in this example use the OPLSAA force-field. -This means that the database of force-field parameters in "oplsaa.lt" -will be used to generate angles, dihedrals, and impropers. -The "moltemplate_files/methane.lt" file -contains these lines which refer to OPLSAA: - -import "oplsaa.lt" -Methane inherits OPLSAA { ... - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh deleted file mode 100755 index c27520076e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh deleted file mode 100755 index 5cd2142a41..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt deleted file mode 100644 index bb8f0469cf..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "oplsaa.lt" - -# Atom type numbers are from the "oplsaa_subset.prm" -# file used to generate "oplsaa.lt". - -# atom 83 13 CT "Methane CH4" -# atom 85 46 HC "Alkane H-C" - -Methane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:C $mol:. @atom:83 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:. @atom:85 0.0 0.000000 0.000000 1.089000 - $atom:H2 $mol:. @atom:85 0.0 1.026719 0.000000 -0.363000 - $atom:H3 $mol:. @atom:85 0.0 -0.513360 -0.889165 -0.363000 - $atom:H4 $mol:. @atom:85 0.0 -0.513360 0.889165 -0.363000 - } - - # Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - $bond:CH4 $atom:C $atom:H4 - } - -} # Methane diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt deleted file mode 100644 index 7c846cd937..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt +++ /dev/null @@ -1,15 +0,0 @@ -import "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 103.5 xlo xhi - 0.0 103.5 ylo yhi - 0.0 103.5 zlo zhi -} - -# Now add methane molecules: - -methanes = new Methane [10].move(0, 0, 10.35) - [10].move(0, 10.35, 0) - [10].move(10.35, 0, 0) - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt deleted file mode 100644 index 208d4b681f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt +++ /dev/null @@ -1,51 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -#unfix fShakeSPCE -thermo 500 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -#include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 - -run 500000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt deleted file mode 100644 index a4f382118f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# (The "write_restart" and "reagd_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_restart system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt deleted file mode 100644 index 9c318e6654..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt +++ /dev/null @@ -1,30 +0,0 @@ -This example contains a mixture of water(SPCE) and methane. -The methane molecules use OPLSAA force-field, but the water molecules do not. - ----- Details ---- - -The methane molecules in this example use the OPLSAA force-field. -This means that the database of force-field parameters in "oplsaa.lt" -will be used to generate angles, dihedrals, and impropers. -The "moltemplate_files/methane.lt" file -contains these lines which refer to OPLSAA: - -import "oplsaa.lt" -Methane inherits OPLSAA { ... - -However the "SPCE" (water) molecules does NOT use a database to look up the -force-field parameters for this tiny molecule. -Instead, the "moltemplate_files/spce.lt" file declares all of the angle -interactions, atom properties and force-field parameters for water explicitly. -(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".) - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh deleted file mode 100755 index c27520076e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh deleted file mode 100755 index 4fc8dda6d5..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt deleted file mode 100644 index bb8f0469cf..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "oplsaa.lt" - -# Atom type numbers are from the "oplsaa_subset.prm" -# file used to generate "oplsaa.lt". - -# atom 83 13 CT "Methane CH4" -# atom 85 46 HC "Alkane H-C" - -Methane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:C $mol:. @atom:83 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:. @atom:85 0.0 0.000000 0.000000 1.089000 - $atom:H2 $mol:. @atom:85 0.0 1.026719 0.000000 -0.363000 - $atom:H3 $mol:. @atom:85 0.0 -0.513360 -0.889165 -0.363000 - $atom:H4 $mol:. @atom:85 0.0 -0.513360 0.889165 -0.363000 - } - - # Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - $bond:CH4 $atom:C $atom:H4 - } - -} # Methane diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt deleted file mode 100644 index fdf6172a4b..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/cut/coul/long 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt deleted file mode 100644 index 3957d08eb7..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt +++ /dev/null @@ -1,26 +0,0 @@ -import "spce.lt" # <- defines the "SPCE" (water) molecule type. -import "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 41.50 xlo xhi - 0.0 41.50 ylo yhi - 0.0 41.50 zlo zhi -} - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -waters = new SPCE [12].move(0.00, 0.00, 3.45) - [12].move(0.00, 3.45, 0.00) - [12].move(3.45, 0.00, 0.00) - -# Now add methane molecules: - -methanes = new Methane [4].move(0, 0, 10.35) - [4].move(0, 10.35, 0) - [4].move(10.35, 0, 0) - -# Move the methane molecules slightly to reduce overlap with the water -methanes[*][*][*].move(1.725, 1.725, 1.725) - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt deleted file mode 100644 index df9c1f95f2..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt +++ /dev/null @@ -1,52 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -unfix fShakeSPCE -thermo 50 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 2000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt deleted file mode 100644 index 9652779bb0..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt deleted file mode 100644 index 8c00fe07fb..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt +++ /dev/null @@ -1,18 +0,0 @@ -The purpose of this example is to test the density of water -constructed using the OPLSAA force-field. (I think this is SPC water, not SPCE) - -I just wanted some kind of sanity check to make sure we are converting -the OPLSAA parameters into moltemplate/LAMMPS format correctly. - -The "TEST_density_estimate.txt" contains the results of that test. - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh deleted file mode 100755 index 049a1eac48..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,9 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh deleted file mode 100755 index 1c46d9d416..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh +++ /dev/null @@ -1,20 +0,0 @@ -# --- Running LAMMPS --- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh deleted file mode 100755 index ed4ac6f041..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh +++ /dev/null @@ -1,34 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # Optional: - # To check for missing angle,dihedral params run moltemplate this way instead: - # moltemplate.sh -checkff system.lt - - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt deleted file mode 100644 index 9dc50b389e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt +++ /dev/null @@ -1,20 +0,0 @@ -This system contains 1728 water molecules -(This is SPC water I think.) - -Then I ran a short simulation for 170000 timesteps at 300Kelvin and 1 atm. -(that's when it crashed. I'll worry about why later...) - -Anyway, the average volume was 52149.8 (in Angstroms^3) -(for the last 80000 timesteps, after it had equilibrated) - -Given that the mass of water is 18.0154 grams per mole, I'm getting -this value for the density: - -density = (1728*18.0154/6.02214129e23) / (52149.8*1e-30*1e6) - = 0.991 (in grams per mL) - -I'm only looking for gross errors in the OPLSAA force-field. -So I'm satisfied with a 1% error. -But I realize this is not a particularly rigorous test. - -Andrew 2014-5-21 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt deleted file mode 100644 index e7f3d6d843..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt +++ /dev/null @@ -1,86 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - - -import "oplsaa.lt" - -SPC inherits OPLSAA { - - # Atom types from "oplsaa_lt_generator/oplsaa_subset.prm" - # @atom:76 <--> OW "SPC Water O" - # @atom:77 <--> HW "SPC Water H" - - write("Data Atoms") { - $atom:O $mol:. @atom:76 -0.8200 0.0000000 0.0000 0.000000 - $atom:H1 $mol:. @atom:77 0.4100 0.8164904 0.0000 0.577359 - $atom:H2 $mol:. @atom:77 0.4100 -0.8164904 0.0000 0.577359 - } - - write("Data Bond List") { - $bond:OH1 $atom:O $atom:H1 - $bond:OH2 $atom:O $atom:H2 - } - -} # end of definition of "SPC" water molecule type - - - - - - - - - - - -###################### old version (SPCE) ###################### -# -#SPCE { -# -# write("Data Atoms") { -# $atom:O $mol:. @atom:O -0.8476 0.0000000 0.0000 0.000000 -# $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.0000 0.577359 -# $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.0000 0.577359 -# } -# -# write_once("Data Masses") { -# @atom:O 15.9994 -# @atom:H 1.008 -# } -# -# write("Data Bonds") { -# $bond:OH1 @bond:OH $atom:O $atom:H1 -# $bond:OH2 @bond:OH $atom:O $atom:H2 -# } -# -# write("Data Angles") { -# $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 -# } -# -# write_once("In Settings") { -# bond_coeff @bond:OH harmonic 1000.0 1.0 -# angle_coeff @angle:HOH harmonic 1000.0 109.47 -# pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 -# pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 2.058 -# group spce type @atom:O @atom:H -# fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH -# # (Remember to "unfix" fShakeSPCE during minimization.) -# } -# -# write_once("In Init") { -# # -- Default styles (for solo "SPCE" water) -- -# units real -# atom_style full -# # (Hybrid force fields were not necessary but are used for portability.) -# pair_style hybrid lj/cut/coul/long 10.0 -# bond_style hybrid harmonic -# angle_style hybrid harmonic -# kspace_style pppm 0.0001 -# pair_modify shift yes -# } -# -#} SPCE -################################################################### diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt deleted file mode 100644 index 5dd56c116f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt +++ /dev/null @@ -1,16 +0,0 @@ -import "spc.lt" # <- defines the "SPC" (water) molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 41.40 xlo xhi - 0.0 41.40 ylo yhi - 0.0 41.40 zlo zhi -} - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -waters = new SPC [12].move(0.00, 0.00, 3.45) - [12].move(0.00, 3.45, 0.00) - [12].move(3.45, 0.00, 0.00) - diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt deleted file mode 100644 index 642880af2d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt +++ /dev/null @@ -1,52 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -#unfix fShakeSPCE -thermo 50 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -#include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 2000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt deleted file mode 100644 index 9652779bb0..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt deleted file mode 100644 index f3ccf3b084..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt +++ /dev/null @@ -1,21 +0,0 @@ -This example was contributed by Yue Chun Chiu (Chinese University of Hong Kong) -(Thanks!) - -This is a simulation of propane using the OPLSUA force-field. -(It uses the OPLSUA force field even though the file names begin with "oplsaa") - -IMPORTANT: This is NOT an all-atom simulation. - OPLSUA is a united-atom force-field. - Hydrogen atoms are not represented explicitly. - The force-field has been adjusted accordingly. - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh deleted file mode 100755 index c27520076e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh deleted file mode 100755 index 38a79dbf19..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh +++ /dev/null @@ -1,47 +0,0 @@ -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - ######################### WEIRD LAMMPS QUIRK:############################### - # The default pair_style used with the OPLSAA forcefield requires that SOME - # atoms have non-zero charge. Unfortunately, in this example none of them do. - # (This does not happen very often.) - # Since you don't need long-range coulombics in this example, LAMMPS will - # print out an error message and tell you to use a more efficient pair_style. - # To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the - # shell: - - echo "pair_style hybrid lj/cut 10.0" >> system.in.init - sed 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings > system.in.settings_ - sed 's/kspace_style/#kspace_style/g' system.in.init > system.in.init_ - mv system.in.settings_ system.in.settings - mv system.in.init_ system.in.init - - # This will override the pair_style and pair_coeff commands in the - # system.in.init and system.in.settings files (created by moltemplate): - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: -# -# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt deleted file mode 100644 index d147a6d4c4..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt +++ /dev/null @@ -1,31 +0,0 @@ -import "oplsaa.lt" - - -Propane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:CH3a $mol:. @atom:10 0.0 -0.748 -0.015 0.024 - $atom:CH2 $mol:. @atom:13 0.0 0.558 0.420 -0.278 - $atom:CH3b $mol:. @atom:10 0.0 0.716 1.404 0.137 - } - - write('Data Bond List') { - $bond:CC1 $atom:CH3a $atom:CH2 - $bond:CC2 $atom:CH2 $atom:CH3b - } - - # These atom types are defined in the "oplsaa.lt" file (usually located - # in the "force_fields" subdirectory of the moltemplate distribution). - # @atom:10 "N-Alkane CH3- (UA)" - # @atom:13 "Alkanes -CH2- (UA)" - # - # NOTE: UA means united atom (no explicit hydrogens). - # The first 56 atoms in the "oplsaa.lt" file are united atoms - # - # NOTE: Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - -} diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt deleted file mode 100644 index 6f266aac3d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt +++ /dev/null @@ -1,37 +0,0 @@ -import "propane.lt" - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 36.0 xlo xhi - 0.0 36.0 ylo yhi - 0.0 36.0 zlo zhi -} - -# Now add methane molecules: - -propanes = new Propane [6].move(0, 0, 6) - [6].move(0, 6, 0) - [6].move(6, 0, 0) - -propanes[*][*][*].move(2.0, 2.0, 2.0) - - - - - - - -######################### WEIRD LAMMPS QUIRK:############################### -# The default pair_style used with the OPLSAA forcefield requires that SOME -# atoms have non-zero charge. Unfortunately, in this example none of them do. -# (This does not happen very often.) -# Since you don't need long-range coulombics in this example, LAMMPS will -# terminate with an error message and ask you to use a more efficient pair_style -# To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the shell -# -# echo "pair_style hybrid lj/cut 10.0" >> system.in.init -# sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings -# sed -i 's/kspace_style/#kspace_style/g' system.in.init -# -# This will override the pair_style and pair_coeff commands in the -# system.in.init and system.in.settings files (created by moltemplate): diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt deleted file mode 100644 index c1115f67bb..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt +++ /dev/null @@ -1,43 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -thermo 500 -thermo_style custom step temp etotal press vol -minimize 6.0e-5 1.0e-6 500 400000 - -write_data system_after_min.data - -# -- simulation protocol -- - -reset_timestep 0 -timestep 1.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz element -velocity all create 200.0 4928459 rot yes mom yes dist gaussian -fix fxnpt all npt temp 200.0 200.0 100.0 iso 1.0 1.0 1000.0 -neigh_modify delay 5 every 1 check yes - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt deleted file mode 100644 index 115bfe527f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt +++ /dev/null @@ -1,39 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -#read_data "system.data" -read_data "system_after_npt.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - - -# -- simulation protocol -- - -reset_timestep 0 -timestep 2.0 -thermo 500 -thermo_style custom step temp etotal press -dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz element type -dump_modify 1 element "C" "C" -velocity all create 200.0 4928459 rot yes mom yes dist gaussian -fix fxnvt all nvt temp 200.0 200.0 100.0 -neigh_modify delay 5 every 1 check yes - -run 1000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt deleted file mode 100644 index 1303acbcac..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt +++ /dev/null @@ -1,54 +0,0 @@ -NOTE: This example requires the "Al99.eam.alloy" file. - (It was not included in this directory because if its large size.) - As of 2012-11, I was able to obtain it here: - http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - Copy it to the directory containing this README file. ------------------------------------------------------------------------- -This example shows an alternative way to setup the -aluminum crystal loading simulation described here: -http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression -by Mark Tschopp and Nathan R. Rhodes -For additional backgroumd information, please consult that web page. - -In this example, I use moltemplate to build a "DATA" file for this system. -(I can't think of a compelling reason to do this for simple simulations like -this. But this approach might be useful if you want to artificially create -unusual structures out of aluminum crystals, or mix them with other molecules. -I created this example in response to a user request.) - - - --- To build the system --- - -Carry out the instructions in README_setup.sh, -to generate the LAMMPS DATA file and input scripts you need: -system.data, system.in.init, system.in.settings. -(The run.in script contains references to these files.) - - - --- To run LAMMPS, try a command like: --- - -lmp_mpi -i run.in - - or (if you have mpi installed) - -mpirun -np 4 lmp_mpi -i run.in - -This will create an ordinary LAMMPS dump file you can visualize with VMD -traj.lammpstrj (See README_visualize.txt) - -It will also create a number of other files, such as: -dump.comp_0.cfg -dump.comp_500.cfg -dump.comp_20000.cfg -Al_comp_100.def1.txt - -The dump.comp_*.cfg files can be visualized using -AtomEye if you have AtomEye and ImageJ installed. -The procedure for doing this is explained in the original tutorial at: -http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - -The "Al_comp_100.def1.txt" file is a four-column text file containing: -column 1: v_strain = (lx - v_L0)/v_L0 -column 2: -pxx/10000 (diagonal components of the stress tensor) -column 3: -pyy/10000 -column 4: -pzz/10000 diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh deleted file mode 100755 index 74e00f2510..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # We will also need the "Al99.eam.alloy" file: - #cp -f Al99.eam.alloy ../ - # This file was (can be) downloaded from: - # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg deleted file mode 100644 index bf07914dac..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCrystal10x10x10_t=0steps_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCrystal10x10x10_t=0steps_LR.jpg deleted file mode 100644 index 8650cf5cb0..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCrystal10x10x10_t=0steps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCrystal10x10x10_t=20000steps_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCrystal10x10x10_t=20000steps_LR.jpg deleted file mode 100644 index 582cf5fe6d..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCrystal10x10x10_t=20000steps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh deleted file mode 100755 index 393ceb8d86..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh +++ /dev/null @@ -1,22 +0,0 @@ -# This example shows an alternative way to setup the -# aluminum crystal loading simulation described here: -# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression -# by Mark Tschopp and Nathan R. Rhodes -# For additional backgroumd information, please consult that web page. -# -# In this example, I use moltemplate to build a "DATA" file for this system. -# (I can't think of a compelling reason to do this for simple simulations like -# this. But this approach might be useful if you want to artificially create -# unusual structures out of aluminum crystals, or mix them with other molecules. -# I created this example in response to a user request.) -# -# Use these commands to generate the LAMMPS input script and data file: - -moltemplate.sh system.lt - -# This will generate system.data, system.in.init, system.in.settings. -# In addition to will need to download "Al99.eam.alloy" file. -# (It was not included in this directory because if its large size.) -# As of 2012-11, I was able to obtain it here: -# http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt deleted file mode 100644 index 3054a45e01..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt +++ /dev/null @@ -1,64 +0,0 @@ -# "AlCell" defines the 4-atom FCC unit cell -# of Aluminum (with a 4.05 angstrom spacing) - -AlCell { - - # AtomID MolID(IGNORE!) AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt deleted file mode 100644 index f813c6f662..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt +++ /dev/null @@ -1,35 +0,0 @@ - -import "al_cell.lt" # <- this defines the unit cell for aluminum - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 40.50 xlo xhi - 0.0 40.50 ylo yhi - 0.0 40.50 zlo zhi -} - -# The next command generates an array of 10x10x10 AlCell unit cells with -# spacing 4.05 Angstroms. - -unitcells = new AlCell [10].move(0.00, 0.00, 4.05) - [10].move(0.00, 4.05, 0.00) - [10].move(4.05, 0.00, 0.00) - - - - - - - - - - - - -################################################################ -# The next command is not necessary: -# - create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # Molecule ID numbers are not necessary. Ignore this. -# diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/run.in b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/run.in deleted file mode 100644 index 677cc60cab..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/run.in +++ /dev/null @@ -1,76 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- -# -# The run-settings below were stolen from: -# -# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - - -compute csym all centro/atom fcc -compute peratom all pe/atom - -# EQUILIBRATION -reset_timestep 0 -timestep 0.001 -velocity all create 300 12345 mom yes rot no -fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 - -# Set thermo output -thermo 1000 -thermo_style custom step lx ly lz press pxx pyy pzz pe temp - -# Run for at least 10 picosecond (assuming 1 fs timestep) -run 20000 -unfix 1 - -# Store final cell length for strain calculations -variable tmp equal "lx" -variable L0 equal ${tmp} -print "Initial Length, L0: ${L0}" - -###################################### -# DEFORMATION -reset_timestep 0 - -fix 1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1 -variable srate equal 1.0e10 -variable srate1 equal "-v_srate / 1.0e12" -fix 2 all deform 1 x erate ${srate1} units box remap x - -# Output strain and stress info to file -# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] -# p2, p3, p4 are in GPa -variable strain equal "(lx - v_L0)/v_L0" -variable p1 equal "v_strain" -variable p2 equal "-pxx/10000" -variable p3 equal "-pyy/10000" -variable p4 equal "-pzz/10000" -fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_comp_100.def1.txt screen no - -# Use cfg for AtomEye -dump dAtomEye all cfg 250 dump.comp_*.cfg id type xs ys zs c_csym c_peratom fx fy fz -dump_modify dAtomEye element Al - -# For users without AtomEye (like me), I decided to create a regular dump file: -dump dCoords all custom 250 traj.lammpstrj id type x y z ix iy iz - -# Display thermo -thermo 1000 -thermo_style custom step v_strain temp v_p2 v_p3 v_p4 ke pe press - -run 20000 - -###################################### -# SIMULATION DONE -print "All done" diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_run.sh deleted file mode 100755 index c041ccb9f9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure - -# to be followed by - -lmp_mpi -i run.in.nvt # simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -# or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_setup.sh deleted file mode 100755 index 68cad16a79..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_visualize.txt deleted file mode 100644 index 88d0e22c41..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 500 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg deleted file mode 100644 index 2cdc08b312..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_unitcell.png b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_unitcell.png deleted file mode 100644 index 5bd6057e1e..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_unitcell.png and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt deleted file mode 100644 index 1f0f0f61b5..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt deleted file mode 100644 index e67b228e9e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt +++ /dev/null @@ -1,81 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 16 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 7.832 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect16 { - - # Create a 3-dimensional array of 16 water molecules - - wat = new SPCE[4][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 3.545 1.970 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.371 1.711 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 2.611 3.291 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 1.305 0.390 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 5.221 0.390 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 4.287 1.711 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 2.611 4.070 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.972 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 3.545 5.391 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 0.371 5.651 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 4.287 5.651 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 5.221 6.972 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - } -} # SpceIceRect16 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt deleted file mode 100644 index 0a52d82981..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt +++ /dev/null @@ -1,129 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 32 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 15.663 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect32 { - - # Create a 3-dimensional array of 32 water molecules - - wat = new SPCE[4][4][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.291 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 1.305 0.390 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 3.545 1.970 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 0.371 1.711 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.287 1.711 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 5.221 0.390 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][2][0]/O $mol:wat[0][2][0] @atom:SPCE/O -0.8476 1.131 10.443 2.300 - $atom:wat[0][2][0]/H1 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 0.322 9.976 1.970 - $atom:wat[0][2][0]/H2 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 1.131 11.377 1.970 - $atom:wat[1][2][0]/O $mol:wat[1][2][0] @atom:SPCE/O -0.8476 3.391 9.137 1.381 - $atom:wat[1][2][0]/H1 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 2.582 9.604 1.711 - $atom:wat[1][2][0]/H2 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 3.391 8.203 1.711 - $atom:wat[2][2][0]/O $mol:wat[2][2][0] @atom:SPCE/O -0.8476 5.652 10.443 2.300 - $atom:wat[2][2][0]/H1 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 4.843 9.976 1.970 - $atom:wat[2][2][0]/H2 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 5.652 10.443 3.291 - $atom:wat[3][2][0]/O $mol:wat[3][2][0] @atom:SPCE/O -0.8476 7.912 9.137 1.381 - $atom:wat[3][2][0]/H1 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.103 9.604 1.711 - $atom:wat[3][2][0]/H2 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.912 9.137 0.390 - $atom:wat[0][3][0]/O $mol:wat[0][3][0] @atom:SPCE/O -0.8476 1.131 13.053 1.381 - $atom:wat[0][3][0]/H1 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.940 13.520 1.711 - $atom:wat[0][3][0]/H2 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.131 13.053 0.390 - $atom:wat[1][3][0]/O $mol:wat[1][3][0] @atom:SPCE/O -0.8476 3.391 14.358 2.300 - $atom:wat[1][3][0]/H1 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 4.200 13.891 1.970 - $atom:wat[1][3][0]/H2 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 3.391 15.292 1.970 - $atom:wat[2][3][0]/O $mol:wat[2][3][0] @atom:SPCE/O -0.8476 5.652 13.053 1.381 - $atom:wat[2][3][0]/H1 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 6.461 13.520 1.711 - $atom:wat[2][3][0]/H2 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 5.652 12.119 1.711 - $atom:wat[3][3][0]/O $mol:wat[3][3][0] @atom:SPCE/O -0.8476 7.912 14.358 2.300 - $atom:wat[3][3][0]/H1 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 8.721 13.891 1.970 - $atom:wat[3][3][0]/H2 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 7.912 14.358 3.291 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.545 5.391 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 0.371 5.651 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 2.611 4.070 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 1.305 6.972 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.972 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 4.287 5.651 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - $atom:wat[0][2][1]/O $mol:wat[0][2][1] @atom:SPCE/O -0.8476 1.131 10.443 5.061 - $atom:wat[0][2][1]/H1 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.940 9.976 5.391 - $atom:wat[0][2][1]/H2 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.131 10.443 4.070 - $atom:wat[1][2][1]/O $mol:wat[1][2][1] @atom:SPCE/O -0.8476 3.391 9.137 5.981 - $atom:wat[1][2][1]/H1 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 4.200 9.604 5.651 - $atom:wat[1][2][1]/H2 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 3.391 9.137 6.972 - $atom:wat[2][2][1]/O $mol:wat[2][2][1] @atom:SPCE/O -0.8476 5.652 10.443 5.061 - $atom:wat[2][2][1]/H1 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 6.461 9.976 5.391 - $atom:wat[2][2][1]/H2 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 5.652 11.377 5.391 - $atom:wat[3][2][1]/O $mol:wat[3][2][1] @atom:SPCE/O -0.8476 7.912 9.137 5.981 - $atom:wat[3][2][1]/H1 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 8.721 9.604 5.651 - $atom:wat[3][2][1]/H2 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 7.912 8.203 5.651 - $atom:wat[0][3][1]/O $mol:wat[0][3][1] @atom:SPCE/O -0.8476 1.131 13.053 5.981 - $atom:wat[0][3][1]/H1 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 0.322 13.520 5.651 - $atom:wat[0][3][1]/H2 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 1.131 12.119 5.651 - $atom:wat[1][3][1]/O $mol:wat[1][3][1] @atom:SPCE/O -0.8476 3.391 14.358 5.061 - $atom:wat[1][3][1]/H1 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 2.582 13.891 5.391 - $atom:wat[1][3][1]/H2 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 3.391 14.358 4.070 - $atom:wat[2][3][1]/O $mol:wat[2][3][1] @atom:SPCE/O -0.8476 5.652 13.053 5.981 - $atom:wat[2][3][1]/H1 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 4.843 13.520 5.651 - $atom:wat[2][3][1]/H2 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 5.652 13.053 6.972 - $atom:wat[3][3][1]/O $mol:wat[3][3][1] @atom:SPCE/O -0.8476 7.912 14.358 5.061 - $atom:wat[3][3][1]/H1 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.103 13.891 5.391 - $atom:wat[3][3][1]/H2 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.912 15.292 5.391 - } -} # SpceIceRect32 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt deleted file mode 100644 index f887c6efd1..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt +++ /dev/null @@ -1,57 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 8 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 4.521 7.832 7.362 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect8 { - - # Create a 3-dimensional array of 8 water molecules - - wat = new SPCE[2][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.289 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.320 2.143 1.971 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.370 1.710 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.710 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.286 1.710 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 0.320 5.688 1.710 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.289 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 2.582 6.058 1.971 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.143 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.546 5.391 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.970 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.652 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.970 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.940 5.688 5.652 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 4.200 6.058 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.462 5.391 - } -} # SpceIceRect8 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt deleted file mode 100644 index b4f22f9dcf..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt +++ /dev/null @@ -1,11 +0,0 @@ -import "spce_ice_rect8.lt" - -cells = new SpceIceRect8 [3].move(4.521, 0.0, 0.0) - [2].move( 0.0, 7.832, 0.0) - [2].move( 0.0, 0.0, 7.362) - -write_once("Data Boundary") { - 0 13.563 xlo xhi - 0 15.664 ylo yhi - 0 14.724 zlo zhi -} diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt deleted file mode 100644 index efa4fca484..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt +++ /dev/null @@ -1,48 +0,0 @@ -# You can run LAMMPS this way -# lmp_linux -i run.in.npt -# (Assuming your LAMMPS binary is named "lmp_linux") -# -# PREREQUISITES: -# You will need these files (created by moltemplate.sh): -# system.data, system.in.init, system.in.settings -# (See README_setup.sh for details) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fSHAKE was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeSPCE -minimize 1.0e-5 1.0e-7 100000 400000 -# Now read "system.in.settings" in order to redefine fSHAKE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 2.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 400.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 - -thermo 100 - -#restart 10000 restart_npt - -run 20000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.nvt deleted file mode 100644 index 1815e1da70..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# You can run LAMMPS this way -# lmp_linux -i run.in.nvt -# (Assuming your LAMMPS binary is named "lmp_linux") -# -# PREREQUISITES: -# You will need these files (created by moltemplate.sh): -# system.in.init, system.in.settings (See README_setup.sh) -# You will also need this file: system_after_npt.data -# This file is created by running LAMMPS on the run.in.npt file. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates after pressure equilibration -read_data system_after_npt.data - -# (Or, if you prefer, you can read the original coordinates using -# read_data system.data) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 2.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 - - -thermo 500 - - -#restart 10000 restart_nvt - - -run 50000 - -write_data system_after_nvt.data - - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README.txt deleted file mode 100644 index 3c58fd009e..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README.txt +++ /dev/null @@ -1,51 +0,0 @@ -This is a small version of a carbon-nanotube, water capillary system. -It was inspired by this paper: - - Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) - --------- Requirements: ------- -To run this system at constant pressure, it might help to compile LAMMPS -with the optional RIGID package, and use "fix rigid" on the carbon. -(The use of fix rigid is controversial.) Running at NVT does not require this. ------------------------------- - -Note: To investigate the behavior from that paper, it might be a good - idea to increase the size of the water reservoir, the spacing between - the walls, and the size of the system in the X and Y directions. - -Note: Explicit carbon-carbon bonds: - In the graphene and nanotube structures, I did not try to connect the - carbon atoms together with bonds. Instead we will hold these structures - rigid by not integrating their equations of motion. - (If you want to simulate movement of the carbon atoms at high - temperatures or tension, LAMMPS has 3-body/many-body LAMMPS force-fields - available for simulating the behaviour of carbon in graphite. I know - that you don't need to specify bonds to use these force fields. I do - not know know if these force fields work for nanotubes or graphene.) - -Note: Other modeling tools: - If you need explicit bonds between carbon atoms, then you must add them - yourself or use a different tool. Currently (2012-10-20), moltemplate does - not generate bonds automatically. The "Nanotube Builder" and "topotools" - plugins for for VMD can generate a nanotube with bonds in LAMMPS data - format. You can then convert this data file to .LT format using the - ltemplify.py utility and then import it into another .LT file and play - with it later. (In the "cnad-cnt" example, the carbon nanotube was built - using "Nanotube Builder" and topotools, and processed with ltemplify.py) - - -# WARNING: THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION. -# A real junction would be curved and deformed near the boundary, -# (not 90 degrees) and it would not be built entirely from hexagons. -# (This is not a problem in this example because the carbon atoms -# are immobilized.) If you want to simulate the behavior of -# real graphene or nanotube junctions, you must be more careful. -# To solve this problem: -# Moltemplate allows you to move, customize or delete individual -# atoms near the boundary. You can move atoms by overwriting their -# coordinates using additional write("Data Atoms") statements (after -# the walls and tube are created). You can also change their charge. -# Alternately, you could start with the structure provided here, and -# relax/minimize the coordinates of the carbon atoms using LAMMPS -# before using it in other simulations. -# Or you could do both (customization & minimization). diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_run.sh deleted file mode 100755 index 98054c5551..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_run.sh +++ /dev/null @@ -1,24 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure - # (WARNING: The "run.in.npt" example has not been - # rigorously tested and may fail.) - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_visualize.txt deleted file mode 100644 index 04ff1f2e75..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_visualize.txt +++ /dev/null @@ -1,77 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - To shift the box by a fraction in the x direction (for example) - do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 } - pbc box -shiftcenterrel {-0.50 -0.52 0.0 } - - # Alternately if you have a solute whose atoms are all of type 1, - # then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/graphene_unit_cell.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/graphene_unit_cell.jpg deleted file mode 100644 index 12dbf8fca2..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/graphene_unit_cell.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=0ps_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=0ps_LR.jpg deleted file mode 100644 index 15d3f189d3..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=0ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=108ps_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=108ps_LR.jpg deleted file mode 100644 index 298957864f..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=108ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=305ps_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=305ps_LR.jpg deleted file mode 100644 index 4aa301ce8b..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_side_pbc_t=305ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_top_nopbc_t=0_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_top_nopbc_t=0_LR.jpg deleted file mode 100644 index 920354c544..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls+water_top_nopbc_t=0_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls_side_nopbc_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls_side_nopbc_LR.jpg deleted file mode 100644 index aa26f13948..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube+walls_side_nopbc_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube_capillary_bbk_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube_capillary_bbk_LR.jpg deleted file mode 100644 index 9cba533530..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/nanotube_capillary_bbk_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/water_side_nopbc_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/water_side_nopbc_LR.jpg deleted file mode 100644 index cdc143510b..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/water_side_nopbc_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/README.sh deleted file mode 100755 index 15fe07133f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/README.sh +++ /dev/null @@ -1,32 +0,0 @@ -# This is a small version of a carbon-nanotube, water capillary system. -# It was inspired by this paper: -# -# Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) -# -# Note: To investigate the behavior from that paper, you would have to increase -# the spacing between the two graphene sheets to prevent the water from -# making contact with the lower graphene wall. -# -# Requirements: 1) Set your $MOLTEMPLATE_PATH variable -# 2) The "RIGID" LAMMPS package may be needed later -# To run this system at constant pressure, it might help to compile LAMMPS with -# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.) -# -# Also, if you have not yet done this set your MOLTEMPLATE_PATH environment -# variable to access it. (See installation instructions.) -# Most likely some of the files in this example (like graphene.lt, tip3p2004.lt) -# are not in this directory, but are in the "force_fields" subdirectory -# distributed with moltemplate. -# -# ----------------------------------------------------------- -# -# To run moltemplate, use: - -moltemplate.sh system.lt - -# If you have VMD installed, you can run it this way to visualize the system: -# -# moltemplate.sh -vmd system.lt -# -# Either way, this will generate the following files (which LAMMPS reads): -# system.data, system.in, system.in.init, system.in.settings diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene.lt deleted file mode 100644 index 3bc476c3ab..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene.lt +++ /dev/null @@ -1,61 +0,0 @@ -# The minimal unit cell for graphine contains only 2 atoms: -# (which I arbitrarily named "C1" and "C2") - -Graphene { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0000 - $atom:C2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0000 - } - - # Now define the "C" atom type - write_once("Data Masses") { - @atom:C 12.0 - } - write_once("In Settings") { - # i j epsilon sigma - pair_coeff @atom:C @atom:C lj/cut/coul/long 0.068443 3.407 - - # The Lennard-Jones parameters above were chosen to realistically model - # the interaction between graphene and water - # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, - # Chem Phys Lett, 348:187 (2001) - # NOTE: If you want to simulate movement of the carbon atoms, then you must - # choose a more appropriate force field for the carbon atoms, such as - # AIREBO or Tersoff. You can do this by editing the "pair_coeff" above. - # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134, - # demonstrates how to use the AIREBO potential in LAMMPS.) - - # Define a group consisting of only carbon atoms in graphene molecules - group Cgraphene type @atom:C - } - write_once("In Init") { - # -- Default styles (used in this file for graphene carbon) -- - units real - atom_style full #(full enables you to to add other molecules later) - pair_style hybrid lj/cut/coul/long 10.0 - } -} # Graphene - - - - -# This is a 2-dimensional hexagonal unit cell. The unit vectors are: -# -# (2.4595121467478, 0, 0) -# (1.2297560733739, 2.13, 0) -# -# You can create a sheet of single-layer graphene this way: -# -# small_crystal = new Graphene [3].move(2.45951214, 0, 0) -# [3].move(1.229756, 2.13, 0) -# -# For thicker sheets, follow the instructions in the "graphite.lt" file. -# -# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms. -# To increase it to 1.422 Angstroms, uncomment the following line: -# -# Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42 -# -# You will have to change the unit cell lattice vectors (see above) accordingly diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene_walls.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene_walls.lt deleted file mode 100644 index 888b9cce8c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphene_walls.lt +++ /dev/null @@ -1,57 +0,0 @@ - -import "graphene.lt" - -# -------------- graphene sheet ----------------- - -# Notes: -# Hexagonal lattice with: -# d = length of each hexagonal side = 1.42 Angstroms -# L = length of each hexagon = 2*d = 2.84 Angstroms -# W = width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478 Angstroms -# w = width of hexagon rows = 1.5*d = 2.13 Angstroms - -Wall { - unitcells = new Graphene [14].move(1.2297560733739, 2.13, 0) - [13].move(2.4595121467478, 0, 0) - - unitcells[*][*].move(-24.595121467478, -14.91, 0.000) - - # Now cut a hole in the graphene sheet roughly where the nanotube is located - delete unitcells[5][7-8] # delete 2 unit cells (2 atoms each, 4 atoms total) - delete unitcells[6][6-8] # delete 3 unit cells (2 atoms each, 6 atoms total) - delete unitcells[7][5-8] # delete 4 unit cells (2 atoms each, 8 atoms total) - delete unitcells[8][5-7] # delete 3 unit cells (2 atoms each, 6 atoms total) - delete unitcells[9][5-6] # delete 2 unit cells (2 atoms each, 4 atoms total) - # Optional fine tuning: delete a few additional atoms around the edges - delete unitcells[5][6]/C2 # delete a single atom - delete unitcells[6][5]/C2 # delete a single atom - delete unitcells[6][9]/C1 # delete a single atom - delete unitcells[8][4]/C2 # delete a single atom - delete unitcells[8][8]/C1 # delete a single atom - delete unitcells[9][7]/C1 # delete a single atom -} - -# Make two copies of the wall, and place them on either end of the nanotube - -wall1 = new Wall.move(0, 0, 32.0) -wall2 = new Wall.move(0, 0, 58.26) - -# WARNING: A reader has pointed out : -# THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION. -# A real junction would likely be curved near the boundary, -# not a 90 degree junction. (Although both graphene and nanotubes -# consist of hexagons of carbon atoms, you would need 6 heptagons -# near the junction between the nanotube and the graphene -# to account for the negative Gaussian curvature there). -# To solve this problem: -# Moltemplate allows you to move, add, customize or delete individual -# atoms near the boundary. You can move atoms by overwriting their -# coordinates using additional write("Data Atoms") statements (after -# the walls and tube are created). You can also adjust their partial charge. -# Alternately, you could start with the structure provided here, add or delete -# atoms if necessary, and relax/minimize the coordinates of the carbon -# atoms using LAMMPS. You could also run a high temperature annealing -# simulation to relax their positions. If it helps, the AIREBO -# force-field has used in LAMMPS to simulate carbon nanotubes breaking: -# http://scitation.aip.org/content/aip/journal/jcp/134/20/10.1063/1.3594197 -# http://lammps.sandia.gov/pictures.html#cnt diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphite.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphite.lt deleted file mode 100644 index 49fb49fb08..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/graphite.lt +++ /dev/null @@ -1,61 +0,0 @@ -import "graphene.lt" # defines "Graphene" - - -# ------------ Graphite ----------- -# -# Note: For graphite: sheets stacked in the Z direction are separated by a -# distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction -# by a distance of d (1.42 Angstroms). To add additional graphene layers -# you could use: -# sheet2 = new Graphene [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# sheet2[*][*].move(0, 1.42, 3.35) -# sheet3 = new Graphene [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# sheet3[*][*].move(0, -1.42, 6.70) -# etc... -# -# This should work fine. -# However, to build a thick sheet of graphite, it may be less trouble -# to use a 4-atom unit cell which includes two graphene layers. -# Here is one way to do that: - -Graphite inherits Graphene { - - # This allows us to access access the "@atom:C" carbon atom type - # whose properties are defined in the "Graphene" object (see "graphene.lt"). - # That atom is NOT globally defined. It belongs to the "Graphene" object. - # This is one way to access it. Alternately, you could redefine it here - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0 - $atom:C2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0 - $atom:C3 $mol:... @atom:C 0.0 -0.61487803668695 1.065 3.35 - $atom:C4 $mol:... @atom:C 0.0 0.61487803668695 1.775 3.35 - } - - # Note: The first two lines in the "Data Atoms" section override the positions - # of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene" - # (which this object inherits). This is okay. - -} # Graphite - - - - - - -# This is a 3-dimensional hexagonal unit cell. The unit vectors are: -# -# (2.4595121467478, 0, 0 ) -# (1.2297560733739, 2.13, 0 ) -# ( 0, 0, 6.70) - -# Then you could create a thick sheet of graphite this way: -# -# graphite = new Graphite [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# [5].move(0,0,6.70) -# -# (Your graphite slab will contain an even number of graphene sheets.) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/nanotube.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/nanotube.lt deleted file mode 100644 index 06a5e94338..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/nanotube.lt +++ /dev/null @@ -1,101 +0,0 @@ -import "graphene.lt" - -# The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane. -# In the next line, we will create a new version of the graphene unit cell -# which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis: - -GrapheneXZ = Graphene.rot(90,1,0,0) - -# ------------------ nanotube --------------- - -# Now use this to build a simple ("zigzag") nanotube where the long-axis of each -# hexagon is aligned with the tube axis (along the Z direction). If the -# cicumference of a "zigzag" nanotube contains N hexagons, then the radius of -# the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon -# bond length. If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms -# In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms. - - - -nanotube = new GrapheneXZ.move(0, 5.457193512764, 0) # 5.45 = R - [14].rot(25.7142857,0,0,1) #25.7=360/14 - [12].rot(12.8571429,0,0,1).move(0, 0, 2.13) #12.9=180/14 - #2.13= d*1.5 - - - # Note: The length is 12 hexegons, the circumference is - # 14 hexegons (~=25.56 and 34.43 Angstroms, respectively). - - -# Move all of the unit-cells in the nanotube between the two graphene sheets. - -nanotube[*][*].move(0, 0, 33.42) - - - - - -# ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE ------------- -# -# The approach shown here works well for "zig-zag" nanotubes. -# Nanotubes with other chiralities are more difficult to make this way -# (because the tube axis is no longer perpendicular to graphene basis vectors). -# For those nanotubes, I recommend using an external program to generate -# a LAMMPS data file for the nanotube. If you want to combine the tube -# with other molecules created by moltemplate, you can then import it into -# moltemplate as a molecule object using the "ltemplify.py" utility. Details: -# -# --- VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) --- -# -# The nanotube-builder for VMD can generate nanotubes (with smooth tips) -# for any chirality. These tubes also have explicit bonds between carbons: -# http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/ -# -# The resulting nanotube can be converted to a data file using topotools: -# https://sites.google.com/site/akohlmey/software/topotools -# To do that, select the "Extensions"->"Tk Console" menu and enter -# -# topo writelammpsdata nanotube.data full -# -# --- ltemplify.py --- -# -# That data file can be converted to moltemplate format (an .LT file) -# using the "ltemplify.py" utility. -# -# The first step is to create a short input script containing the atom_style -# command (ltemplify.py will read this script. Presumably atom_style is "full"). -# -# echo "atom_style full" > nanotube.in -# -# Then run ltemplify to convert nanotube.data into a moltemplate file: -# ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt -# -# You will need to edit the "nanotube.lt" file to replace all of the -# "@atom:type1" atoms types file to match the carbon atom types in the other lt -# files (ie "@atom:../C"). If you don't plan on defining bonded interactions -# between carbon atoms, then be sure to remove the write("Data Bonds") section -# of the "nanotube.lt" file (if it is present). -# -# Finally make sure the "system.lt" contains these lines: -# -# import "nanotube.lt" -# nanotube = new Nanotube.move(?,?,?) -# -# (Replace ?,?,? with the location where you want the nanotube to go. -# You can also rotate it using .rot(angle,axisx,axisy,axiz).) -# -# ... and then run moltemplate the normal way -# -# Let me know if you run into trouble with this approach, -# and I will make note of that in this file. -# -# --- links --- -# Note: there are numerous programs for specifying the coordinates -# of the atoms in a nanotube, some of which are below. -# http://www.nanotube.msu.edu/tubeASP/ -# http://turin.nss.udel.edu/research/tubegenonline.html -# http://www.ugr.es/~gmdm/java/contub/contub.html -# (You can load coordinates into moltemplate using the "-xyz" or "-pdb" -# arguments. However currently (2013-12-01), the file must contain coordinates -# for all of the atoms in your sytem, not just the nanotube.) -# ------------------------------------------------------------------------- diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt deleted file mode 100644 index d40da62b99..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/cut/coul/long 9.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt deleted file mode 100644 index d7c610fc0c..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -# This is a small version of a carbon-nanotube, water capillary system. It was -# inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) - -import "graphene_walls.lt" - -import "nanotube.lt" - -import "water_box.lt" - - -# ------------ boundary conditions ------------ - -write_once("Data Boundary") { - -15.98682895386 15.98682895386 xlo xhi - -14.91 14.91 ylo yhi - -31.0 31.00 zlo zhi -} - -# --------------------------------------------- - -write_once("In Settings") { - # --- We must eventually specify the interactions between the atoms --- - # --- in different molecule types (graphene-water interactions). --- - # (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details - - pair_coeff @atom:Graphene/C @atom:SPCE/O lj/cut/coul/long 0.114 3.28 - pair_coeff @atom:Graphene/C @atom:SPCE/H lj/cut/coul/long 0.0 3.28 -} - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt deleted file mode 100644 index c825276f5a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "spce.lt" - -# --------------- water ------------------ - -# Create a rhombohedral box of water. (A rectangular box works also.) - -wat = new SPCE [9].move(3.5526287, 0, 0 ) - [9].move(1.77631435, 3.3133, 0 ) - [6].move( 0, 0, 3.45) - -# Optional: Center the water box at the origin. (Not really necessary.) - -wat[*][*][*].move(-23.9802437, -14.90985, 11.47) - -# --------------- Note: ----------------- -# The spacing between water molecules does not matter much as long as it is -# reasonable. (I adjusted the spacing try to insure that the waters are spread -# uniformly throughout the box. We do not want bubles to form if there are -# gaps near the XY periodic boundaries.) We will have to equilibrate it later. - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt deleted file mode 100644 index 2728a1f5ac..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt +++ /dev/null @@ -1,147 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (You do not need to run LAMMPS to equilibrate the system before -# using this file.) -# -# Requirements: -# To run this system at constant pressure, it might help to compile LAMMPS with -# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.) -# The use of fix rigid is controversial. This method is demonstrated below. -# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED. This simulation may fail. -# (However the "run.in.nvt" example in this directory should work.) -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# Use "neigh_modify" to turn off calculation of interactions between immobilized -# atoms. (Note: group "cGraphene" was defined in the file "system.insettings") -neigh_modify exclude group Cgraphene Cgraphene - -# ------------------------------- Run Section ------------------------------- - - -# Only the Cgraphene atoms are immobile. -group mobile subtract all Cgraphene - -# (Note: The "Cgraphene" group was defined in system.in.settings.) - - -# Unfortunately you can not use the LAMMPS "minimize" command on this system -# because there is no way to immobilize the carbon graphene & nanotube atoms -# during minimization. Instead, we can use langevin dynamics with a fast -# damping parameter and a small timestep. - -print "--------- beginning minimization (using fix langevin) ---------" - -timestep 0.1 -fix fxlan mobile langevin 1.0 1.0 100.0 48279 -fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) -thermo 100 -run 2500 - -unfix fxlan -unfix fxnve - -# -- simulation protocol -- - -print "--------- beginning simulation (using fix nvt) ---------" - -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 200 # time interval for printing out "thermo" data - - - - - -# ------------------------- NPT --------------------------- - - -# ------ QUESTIONABLE (see below): ------ - -fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off - -# Comment: -# The use of "fix rigid" to immobilize an object is somewhat controversial. -# Feel free to omit it. -# (Neither Trung or Steve Plimpton use fix rigid for immobilizing -# molecules, but I noticed that at NPT, it does a better job of maintaining -# the correct volume. However "fix rigid" has changed since then (2011), -# so this may no longer be true. Please use this example with caution.) - - - -# Thermostat+Barostat -# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction - -fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0 - -# ---------------------------------------- - -# The next two lines recalculate the temperature using -# only the mobile degrees of freedom (ie. water atom velocities): - -compute tempMobile mobile temp -compute pressMobile all pressure tempMobile - -thermo_style custom step c_tempMobile c_pressMobile temp press vol - -fix_modify fxMoveStuff temp tempMobile - -reset_timestep 0 - -timestep 0.25 - -run 100000 - -timestep 0.5 - -run 200000 - -# Hopefully the barostat is no longer oscillating. Increase the timestep and -# also get get rid of "drag 2.0". (A non-zero drag parameter will result in -# unrealistic fluctuations of volume under NPT conditions.) -# drag 2.0 <-- commenting out -# -# Set temp=300K, pressure=0bar, and equilibrate volume only in the z direction -unfix fxMoveStuff -fix fxMoveStuff mobile npt temp 300 300 100 z 0 0 1000.0 dilate mobile -fix_modify fxMoveStuff temp tempMobile - -timestep 0.5 - -run 1000000 - -write_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also.) - - - - - - - -# ----- Comment: Avoid using fix rigid/npt on large single rigid objects ----- -# -# Use of the following is not recommended: -# -# fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile -# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction) -# -# In my experience, the system becomes unstable when applying "fix rigid/npt" -# to the immobile atoms, while also applying "fix npt" on the solvent atoms. -# (It is probably a bad idea to use two barostats simultaneously.) -# ---------------------------------------------------------------------------- diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt deleted file mode 100644 index 86253c45b9..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt +++ /dev/null @@ -1,78 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (You do not need to run LAMMPS to equilibrate the system before -# using this file.) - -# ----------------------------- Initialization Section -------------------- - -include system.in.init - - -# ----------------------------- Atom Definition Section ------------------- - -read_data system.data - - -# ----------------------------- Settings Section -------------------------- - -include system.in.settings - -# Use "neigh_modify" to turn off calculation of interactions between immobilized -# atoms. (Note: group "cGraphene" was defined in the file "system.insettings") -neigh_modify exclude group Cgraphene Cgraphene - -# ----------------------------- Run Section ------------------------------- - - - -# Only the Cgraphene atoms are immobile. -group mobile subtract all Cgraphene - -# (Note: The "Cgraphene" group was defined in system.in.settings.) - - - -# -- minimization protocol -- - -# Unfortunately you can not use the LAMMPS "minimize" command on this system -# because there is no way to immobilize the carbon graphene & nanotube atoms -# during minimization. Instead, we can use langevin dynamics with a fast -# damping parameter and a small timestep. - -print "--------- beginning minimization (using fix langevin) ---------" - -timestep 0.1 -fix fxlan mobile langevin 1.0 1.0 100.0 48279 -fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) -thermo 100 -run 2500 - -unfix fxlan -unfix fxnve - -# -- simulation protocol -- - -print "--------- beginning simulation (using fix nvt) ---------" - -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair #ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data - -# Integrate the equations of motion: -fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0 - -# The next two lines recalculate the temperature -# using only the mobile degrees of freedom: - -compute tempMobile mobile temp -fix_modify fxMoveStuff temp tempMobile - - -timestep 2.0 -run 5000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh deleted file mode 100755 index 6f66c68f1a..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure - -# or - -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -# or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh deleted file mode 100755 index 68cad16a79..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt deleted file mode 100644 index e345be951d..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 0.14 -0.05} - pbc box -shiftcenterrel {-0.05 0.14 -0.05} -width 0.5 -style tubes - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg deleted file mode 100644 index 5261bedc2c..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Na.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Na.jpg deleted file mode 100644 index 78c4056f8c..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Na.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/wat.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/wat.jpg deleted file mode 100644 index 60aaf90b95..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/wat.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg deleted file mode 100644 index bf00edc9c4..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg deleted file mode 100644 index af70c23997..0000000000 Binary files a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=100ps.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt deleted file mode 100644 index ff52a7db97..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt +++ /dev/null @@ -1,68 +0,0 @@ -# We define two molecule classes to represent Na+ and Cl- ions, respectively. -# They both contain only one atom. - -# In moltemplate each molecule type is stored in a file whose format mimics the -# format of a LAMMPS "data" file, with "Atoms", "Bonds", and "Angles" sections. -# Once defined, these molecules may be copied and moved to build larger systems. - - -NaIon { - - # ---- Definition of "NaIon" ---- - - # AtomID MolID AtomType charge X Y Z - write("Data Atoms") { - $atom:Na $mol @atom:Na 1.0 0.00000 0.00000 0.000000 - } - - write_once("Data Masses") { - @atom:Na 22.9898 - } - - write_once("In Settings") { - pair_coeff @atom:Na @atom:Na 0.3526418 1.079769246386 - } - # (explanation: http://lammps.sandia.gov/doc/pair_charmm.html) - -} # NaIon - - - - -ClIon { - - # ---- Definition of "ClIon" ---- - - # AtomID MolID AtomType charge X Y Z - write("Data Atoms") { - $atom:Cl $mol @atom:Cl -1.0 0.00000 0.00000 0.000000 - } - - write_once("Data Masses") { - @atom:Cl 35.453 - } - - write_once("In Settings") { - pair_coeff @atom:Cl @atom:Cl 0.0127850 2.711 - } - # (explanation: http://lammps.sandia.gov/doc/pair_charmm.html) - -} # ClIon - - - - - - -# Note: Monovalent ion parameters for Ewald and SPC/E water -# are from: Joung & Cheatham JPCB (2008) -# These Lennard Jones parameters match the parameters for ions -# in SPC/E water in the "frcmod.ionsjc_spce" file distributed -# with Amber (the 2010 version). -# -# The epsilong & sigma parameters from that paper were 0.3526418 & 1.212. -# However sigma must be divided by 2^(1/6), because they use the alternate -# Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and -# pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6) -# (Note: This change does not effect the epsilon parameter.) - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt deleted file mode 100644 index db5e7df3b3..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt +++ /dev/null @@ -1,114 +0,0 @@ -# In moltemplate each molecule type is stored in a file whose format mimics the -# format of a LAMMPS "data" file, with "Atoms", "Bonds", and "Angles" sections. -# Once defined, these molecules can be copied and moved to build larger systems. -# -# "SPCE" ("extended simple point charge") is one of several popular water models -# (See Berendsen H.J.C et al., J.Phys.Chem. Vol91 pp.6269-6271,1987 for details) -# -# file "spce.lt" -# -# H1 H2 -# \ / -# O - - -SPCE { - - # ---- Definition of the "SPCE" (water molecule type) ---- - - # The "Data Atoms" section is a list of atom attributes (type, charge, x,y,z) - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:o $mol @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:h1 $mol @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:h2 $mol @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). - # If we put "$mol" there, moltemplate will generate this integer for you - - # A list of the bonds in the molecule: - # BondID BondType AtomID1 AtomID2 - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:o $atom:h1 - $bond:OH2 @bond:OH $atom:o $atom:h2 - } - - # A list of the angles in the molecule: - # AngleID AngleType AtomID1 AtomID2 AtomID3 - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:h1 $atom:o $atom:h2 - } - - # The mass of each atom type: - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - - # ---- Where to put force field parameters? ---- - # Moltemplate allows you to specify force-field parameters anywhere you want. - # Sometimes it is convenient to nest them within a molecule's definition. - # For more complicated simulations, it's convenient to define a "ForceField" - # object containing force field parameters shared by many different types of - # molecules. (Since this is a simple example, there is no need to do that.) - - # The "In Settings" section contains LAMMPS commands which typically define - # force-field parameters (eg "pair_coeff") and constraints (eg "fix shake") - - write_once("In Settings") { - bond_coeff @bond:OH 1000.0 1.0 - # explanation: http://lammps.sandia.gov/doc/bond_harmonic.html - - angle_coeff @angle:HOH 1000.0 109.47 - # explanation: http://lammps.sandia.gov/doc/angle_harmonic.html - - pair_coeff @atom:O @atom:O 0.1553 3.166 - pair_coeff @atom:H @atom:H 0.0 2.058 - # explanation: http://lammps.sandia.gov/doc/pair_charmm.html - - # OPTIONAL: We want the water molecules to behave like rigid objects, so - # we apply the "SHAKE" constraint to the group of atoms in water molecules. - # (SHAKE is used to make bonds and angles rigid.) - - group gSPCE type @atom:O @atom:H - # explanation: http://lammps.sandia.gov/doc/group.html - - fix fShakeSPCE gSPCE shake 0.0001 10 100 b @bond:OH a @angle:HOH - # explanation: http://lammps.sandia.gov/doc/fix_shake.html - # (Remember to "unfix" fSHAKE during minimization.) - - } - - # LAMMPS requires that some commands must be issued in a certain order. - # (IE. You must inform LAMMPS the kind of simulation you wish to run - # before supplying LAMMPS with numeric parameters for that simulation.) - # The "In Init" section is where you put commands which must be run before - # all other commands in the simulation (such as the commands in "In Settings") - - write_once("In Init") { - - units real - # explanation: http://lammps.sandia.gov/doc/units.html - - # Specify the attributes of the particles in our system (eg. "full") - atom_style full - # explanation: http://lammps.sandia.gov/doc/atom_style.html - - # Specify the kinds of formulas we want to use to calculate - # the forces in our system (ie. force-field "styles") - bond_style harmonic - angle_style harmonic - pair_style lj/charmm/coul/long 9.0 10.0 10.0 - pair_modify mix arithmetic - # explanation: http://lammps.sandia.gov/doc/pair_modify.html - kspace_style pppm 0.0001 - # explanation: http://lammps.sandia.gov/doc/kspace_style.html - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt deleted file mode 100644 index 284d042d73..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt +++ /dev/null @@ -1,50 +0,0 @@ -import "spce.lt" # <- This defines the SPCE water molecule. - -import "ions.lt" # <- This defines the ions "NaIon" and "ClIon". - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 34.50 xlo xhi - 0.0 34.50 ylo yhi - 0.0 34.50 zlo zhi -} - - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -wat = new SPCE [10].move(0.00, 0.00, 3.45) - [10].move(0.00, 3.45, 0.01) - [10].move(3.45, 0.01, 0.01) - -# We now create a 2x2x2 lattice of Na+ and Cl- ions: - -na = new NaIon [2].move(0,0,17.25) - [2].move(0,17.25,0) - [2].move(17.25,0,0) - - -cl = new ClIon [2].move(0,0,17.25) - [2].move(0,17.25,0) - [2].move(17.25,0,0) - -na[*][*][*].move(5,5,5) -cl[*][*][*].move(12,12,12) - -# (The (5,5,5) and (12,12,12) translational shifts -# prevent the Na and Cl ions from overlapping -# with the water molecules or each other.) - - - - -# Comment: Fortunately the ions and the water in this example share the -# same force-field styles (so their was no need to use "hybrid" styles). -# If this were not the case, you might need to add something like this. -# -# write_once("In Init") { -# # -- Styles for the combined system (overrides earlier settings) -- -# pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 NEWPAIRSTYLE -# bond_style hybrid harmonic NEWBONDSTYLE -# angle_style hybrid harmonic NEWANGLESTYLE -# } diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt deleted file mode 100644 index 9bd2f15f46..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt +++ /dev/null @@ -1,48 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeSPCE -minimize 1.0e-3 1.0e-5 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt deleted file mode 100644 index fb0642332f..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt +++ /dev/null @@ -1,58 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- -# Note: If you are reading the restart file instead of the data file, -# then you should not need to minimize the system beforehand.. -# fShakeSPCE was defined in system.in.settings. -# (It is incompatible with "minimize".) -unfix fShakeSPCE -minimize 1.0e-5 1.0e-7 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README.txt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README.txt deleted file mode 100644 index 6b8cc5a172..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README.txt +++ /dev/null @@ -1,30 +0,0 @@ -This example was intended to demonstrate the flexibility of LAMMPS and -moltemplate. - -This is a relatively complex example containing two different types of -coarse-grained (united-atom) molecules. This simulation uses the 3-body -(non-pairwise-additive) coarse-grained "mW" water model: -Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016 -Simulations using the "mW" water model can be several orders of magnitude -faster than simulations using simple all-atom models such as SPCE or TIP3P. - -The united-atom TraPPE force field was used for the cyclododecane molecules. - -Any force-field available in LAMMPS can be used with moltemplate. New force-fields are added by end users regularly. For a current list, see: -http://lammps.sandia.gov/doc/Section_commands.html#pair-style-potentials - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh - - --------- REQUIREMENTS: --------- - This example requires the "MANYBODY" package. - If lammps complains of a missing pair style enter "make yes-MANYBODY" - into the shell before compiling lammps. For details see: - http://lammps.sandia.gov/doc/Section_start.html#start_3 diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh deleted file mode 100755 index c2e6bae3ba..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, system.in.sw -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh deleted file mode 100755 index 55d633894e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh +++ /dev/null @@ -1,30 +0,0 @@ - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -a "@atom:WatMW/mW 1" system.lt - - # Each atom type (eg "mW") must be assigned to an integer (because LAMMPS - # does not understand descriptive names). Normally LAMMPS does not care what - # these numbers are, however many-body force-fields (used in this example) - # are an exception. Here we just want to make sure that the "mW" atom - # type is assigned to number "1" so we use -a "@atom:WatMW/mW 1" - # (The full-name of the atom is "WatMW/mW", not "mW", because it is part - # of the "WatMW" molecule-object. See "watmw.lt" for details.) - - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg deleted file mode 100644 index 5123dc7f60..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=400ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=400ps_LR.jpg deleted file mode 100644 index 4003ac5f06..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=400ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=50ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=50ps_LR.jpg deleted file mode 100644 index f1dd1467cb..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=50ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclopentane.jpg b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclopentane.jpg deleted file mode 100644 index 6591b236a3..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclopentane.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclopentane_unrelaxed.jpg b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclopentane_unrelaxed.jpg deleted file mode 100644 index 9b4ca06fb8..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclopentane_unrelaxed.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/watMW.jpg b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/watMW.jpg deleted file mode 100644 index 0ac8c2c011..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/watMW.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/README.sh deleted file mode 100755 index 1e16d360e0..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/README.sh +++ /dev/null @@ -1,11 +0,0 @@ -# Use this command to generate the LAMMPS input files: - -moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt - -# The -a argument insures that the "mW" atom type is assigned to "1". -# (This is necessary for the pair_coeff command to work. -# See system.lt for details.) - -# Note: To get rid of the annoying "atom_style unspecified warnings, -# use the "-atomstyle" command line argument, as in: -# moltemplate.sh -atomstyle full -a "@atom:/WatMW/mW 1" system.lt diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/cyclododecane.lt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/cyclododecane.lt deleted file mode 100644 index 5c06c60c6c..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/cyclododecane.lt +++ /dev/null @@ -1,55 +0,0 @@ -import "trappe1998.lt" - -# The "trappe1998.lt" file is usually located in $MOLTEMPLATE_PATH (and is -# distributed with moltemplate. See the "Installation" section in the manual.) -# It contains definitions of the atoms "CH2", "CH3", and "CH4", as well -# as "saturated" bonds, and the parameters for (bonded/nonbonded) -# interactions between these atoms (all enclosed within the "TraPPE" namespace). - - -Cyclododecane inherits TraPPE { - - write('Data Atoms') { - $atom:C1 $mol:. @atom:CH2 0.0 0.00000 2.94118 0.0 - $atom:C2 $mol:. @atom:CH2 0.0 0.00000 2.54714 1.47059 - $atom:C3 $mol:. @atom:CH2 0.0 0.00000 1.47059 2.54714 - $atom:C4 $mol:. @atom:CH2 0.0 0.00000 0.0 2.94118 - $atom:C5 $mol:. @atom:CH2 0.0 0.00000 -1.47059 2.54714 - $atom:C6 $mol:. @atom:CH2 0.0 0.00000 -2.54714 1.47059 - $atom:C7 $mol:. @atom:CH2 0.0 0.00000 -2.94118 0.0 - $atom:C8 $mol:. @atom:CH2 0.0 0.00000 -2.54714 -1.47059 - $atom:C9 $mol:. @atom:CH2 0.0 0.00000 -1.47059 -2.54714 - $atom:C10 $mol:. @atom:CH2 0.0 0.00000 -0.0 -2.94118 - $atom:C11 $mol:. @atom:CH2 0.0 0.00000 1.47059 -2.54714 - $atom:C12 $mol:. @atom:CH2 0.0 0.00000 2.54714 -1.47059 - } - - # The "." in "$mol:." refers to the current object's molecule ID, - # and "@atom:CH2" refers to the "CH2" atom-type defined in "trappe1998.lt" - - write('Data Bonds') { - $bond:bond1 @bond:saturated $atom:C1 $atom:C2 - $bond:bond2 @bond:saturated $atom:C2 $atom:C3 - $bond:bond3 @bond:saturated $atom:C3 $atom:C4 - $bond:bond4 @bond:saturated $atom:C4 $atom:C5 - $bond:bond5 @bond:saturated $atom:C5 $atom:C6 - $bond:bond6 @bond:saturated $atom:C6 $atom:C7 - $bond:bond7 @bond:saturated $atom:C7 $atom:C8 - $bond:bond8 @bond:saturated $atom:C8 $atom:C9 - $bond:bond9 @bond:saturated $atom:C9 $atom:C10 - $bond:bond10 @bond:saturated $atom:C10 $atom:C11 - $bond:bond11 @bond:saturated $atom:C11 $atom:C12 - $bond:bond12 @bond:saturated $atom:C12 $atom:C1 - } - -} # Cyclododecane - - -# coordinates in the "Data Atoms" section generated by this python code: -# from math import * -# bond_length=1.54 -# N=12 -# R=(N*bond_length)/(2*pi) -# for i in range(0,N): -# print('$atom:C'+str(i+1)+' $mol:... @atom:CH2 0.0 0.00000 '+ -# str(round(R*cos(i*2*pi/N),5))+' '+str(round(R*sin(i*2*pi/N),5))) diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/system.lt deleted file mode 100644 index 4a7063491b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/system.lt +++ /dev/null @@ -1,62 +0,0 @@ -# This is a relatively complex example containing two different types of -# molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles. - -import "watmw.lt" -import "cyclododecane.lt" - -write_once("Data Boundary") { - 0.000000 48.000 xlo xhi - 0.000000 48.000 ylo yhi - 0.000000 48.000 zlo zhi -} - -wat = new WatMW [12].move(0, 0, 4.0) - [12].move(0, 4.0, 0) - [12].move(4.0, 0, 0) - -cyclododecane = new Cyclododecane [4].move(0, 0, 12.0) - [4].move(0, 12.0, 0) - [4].move(12.0, 0, 0) - -# (Move them by (6.0,6.0,6.0) to avoid overlap with the water.) -cyclododecane[*][*][*].move(6.0,6.0,6.0) - -write_once("In Init") { - # -- Tell LAMMPS we want to use two different pair styles - # -- (This overrides earlier settings.) - pair_style hybrid sw lj/charmm/coul/charmm 9.0 11.0 9.0 11.0 -} - - -write_once("In Settings") { - # -- Now indicate which atom type(s) are simulated using the "sw" pair style - # -- In this case only one of the atom types is used (the mW water "atom"). - - pair_coeff * * sw system.in.sw mW NULL NULL NULL - - # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so - # -- the atoms are identified by order in the list, not by name. (The "mW" - # -- refers to to an identifier in the system.in.sw file, not watmw.lt.) - # -- This command says that the first atom type corresponds to the "mW" - # -- atom in system.in.sw, and to ignore the remaining three atom types - # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt. - # -- We don't want to use the "sw" force field for interactions involving - # -- these atom types, so we put "NULL" there.) - # -- Note: For this to work, you should probably run moltemplate this way: - # -- moltemplate.sh -a "@atom:WatMW/mW 1" system.lt - # -- This assigns the atom type named @atom:WatMW/mW to 1 (the first atom) -} - - - -# -- Somewhere we must eventually define interactions -# -- between atoms from different molecule types - -write_once("In Settings") { - pair_coeff @atom:WatMW/mW @atom:TraPPE/CH2 lj/charmm/coul/charmm 0.11914784667210733 3.558 - pair_coeff @atom:WatMW/mW @atom:TraPPE/CH3 lj/charmm/coul/charmm 0.17390830404497651 3.458 - pair_coeff @atom:WatMW/mW @atom:TraPPE/CH4 lj/charmm/coul/charmm 0.21371654257637612 3.448 -} - - - diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/trappe1998.lt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/trappe1998.lt deleted file mode 100644 index 9bcc80cb1c..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/trappe1998.lt +++ /dev/null @@ -1,50 +0,0 @@ -# This file stores complete LAMMPS data for the TraPPE model of saturated -# hydrocarbon chains. In this "united-atom" model, each methyl group is -# represented by a single atom. Forces between "atoms" are taken from the -# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577) - -TraPPE { - - write_once("In Init") { - # -- Default styles for "TraPPE" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid opls - improper_style none - pair_style hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:CH2 14.1707 - @atom:CH3 15.2507 - @atom:CH4 16.3307 - } - - write_once("Data Angles By Type") { - @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated - } - - write_once("Data Dihedrals By Type") { - @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated - } - - write_once("In Settings") { - pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95 - pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75 - pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73 - bond_coeff @bond:saturated harmonic 120.0 1.54 - angle_coeff @angle:backbone harmonic 62.0022 114 - dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0 - } - - write_once("In Settings") { - group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4 - } - -} # class TraPPE - diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/version_more_comments/system.lt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/version_more_comments/system.lt deleted file mode 100644 index 34bdfead77..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/version_more_comments/system.lt +++ /dev/null @@ -1,80 +0,0 @@ -# This is a relatively complex example containing two different types of -# molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles. - -import "watmw.lt" -import "cyclododecane.lt" - -write_once("Data Boundary") { - 0.000000 48.000 xlo xhi - 0.000000 48.000 ylo yhi - 0.000000 48.000 zlo zhi -} - -wat = new WatMW [12].move(0, 0, 4.0) - [12].move(0, 4.0, 0) - [12].move(4.0, 0, 0) - -cyclododecane = new Cyclododecane [4].move(0, 0, 12.0) - [4].move(0, 12.0, 0) - [4].move(12.0, 0, 0) - -# (Move them by (6.0,6.0,6.0) to avoid overlap with the water.) -cyclododecane[*][*][*].move(6.0,6.0,6.0) - -write_once("In Init") { - # -- Tell LAMMPS we want to use two different pair styles - # -- (This overrides earlier settings.) - pair_style hybrid sw lj/charmm/coul/charmm 9.0 11.0 9.0 11.0 -} - - - -write_once("In Settings") { - # -- Now indicate which atom type(s) are simulated using the "sw" pair style - # -- In this case only one of the atom types is used (the mW water "atom"). - - pair_coeff * * sw system.in.sw mW NULL NULL NULL - - # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so - # -- the atoms are identified by order in the list, not by name. (The "mW" - # -- refers to to an identifier in the system.in.sw file, not watmw.lt.) - # -- This command says that the first atom type corresponds to the "mW" - # -- atom in system.in.sw, and to ignore the remaining three atom types - # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt. - # -- We don't want to use the "sw" force field for interactions involving - # -- these atom types, so we put "NULL" there.) - # - # For this to work, the first atom type (assigned to "1") - # must refer to the "mW" atom type (defined in watmw.lt). - # (This is why we included "watmw.lt" first, to insure that the - # atom counters in WatMW are assinged first, starting with 1.) - # Alternately we can further insure that this happens, it's - # a good idea to run moltemplate.sh using the "-a" argument: - # moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt - # This assigns the atom type named @atom:/WatMW/mW to 1 -} - - - - -# -- Somewhere we must eventually define interactions -# -- between atoms from different molecule types -# -- Now define interactions between DIFFERENT molecules -# Note: In the SPC/E model, the epsilon,sigma parameters for water is 0.1553 -# 3.166. As a crude guess, I chose the LJ parameters for the interaction -# between water & the CH2,CH3,CH4 atoms using Lorentz-Berthelot mixing rules - -write_once("In Settings") { - pair_coeff @atom:WatMW/mW @atom:TraPPE/CH2 lj/charmm/coul/charmm 0.11914784667210733 3.558 - pair_coeff @atom:WatMW/mW @atom:TraPPE/CH3 lj/charmm/coul/charmm 0.17390830404497651 3.458 - pair_coeff @atom:WatMW/mW @atom:TraPPE/CH4 lj/charmm/coul/charmm 0.21371654257637612 3.448 -} - - - - - - - - - diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/watmw.lt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/watmw.lt deleted file mode 100644 index c7aaecebbc..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/moltemplate_files/watmw.lt +++ /dev/null @@ -1,54 +0,0 @@ -# This file stores LAMMPS data for the "mW" water model. -# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016) -# -# In this model, each water molecule is represented by a single "mW" particle. -# These particles interact with their neighbors via 3-body Stillinger-Weber -# forces whose parameters are tuned to mimic directional hydrogen-bonding -# in liquid water (as well as hexagonal ice, type II ice, and -# low-density super-cooled liquid/amorphous water phases). - -WatMW { - write("Data Atoms") { - $atom:mW $mol:. @atom:mW 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:mW 18.02 - } - - write_once("system.in.sw") { - mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0 - } - - write_once("In Init") { - # -- Default styles for "WatMW" -- - units real - pair_style sw - } - - write_once("In Settings") { - # --Now indicate which atom type(s) are simulated using the "sw" pair style - # -- In this case only one of the atom types is used (the mW water "atom"). - - pair_coeff * * sw system.in.sw mW NULL NULL NULL - - # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so - # -- the atoms are identified by order in the list, not by name. (The "mW" - # -- refers to to an identifier in the system.in.sw file, not watmw.lt.) - # -- This command says that the first atom type corresponds to the "mW" - # -- atom in system.in.sw, and to ignore the remaining three atom types - # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt. - # -- We don't want to use the "sw" force field for interactions involving - # -- these atom types, so we put "NULL" there.) - # -- Note: For this to work, you should probably run moltemplate this way: - # -- moltemplate.sh -a "@atom:WatMW/mW 1" system.lt - # -- This assigns the atom type named @atom:WatMW/mW to 1 (the first atom) - } - - # -- optional -- - - write_once("In Settings") { - group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group) - } - -} # WatMW diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.npt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.npt deleted file mode 100644 index 544daee70d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.npt +++ /dev/null @@ -1,61 +0,0 @@ -# run.in.npt -# -# -- Usage -- -# -# lmp_linux -i run.in.npt -# (assuming lmp_linux is the name of your lammps binary) -# -# -- Prerequisite Input Files: -- -# systen.data, system.in.init, system.in.settings, system.in.sw -# -# You can generate these files with this command: -# moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt -# --------------------------------- - -# ----- Init Section ----- - - -include system.in.init - - -# ----- Atom Definition Section ----- - - -read_data system.data - - -# ----- Settings Section ----- - - -include system.in.settings - - -# ----- Run Section ----- - - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. - -minimize 1.0e-5 1.0e-7 100000 400000 - - -# -- simulation protocol -- - - -timestep 2.0 # <- This can be increased to 5.0 or 10.0 for bulk water -dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data - -run 200000 - -write_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also.) diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.nvt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.nvt deleted file mode 100644 index 4a74ecd318..0000000000 --- a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/run.in.nvt +++ /dev/null @@ -1,81 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# run.in.nvt -# -# -- Usage -- -# -# lmp_g++ -i run.in.nvt -# (assuming lmp_g++ is the name of your lammps binary) -# -# -- Prerequisite Input Files: -- -# systen.data, system.in.init, system.in.settings, system.in.sw -# system_after_npt.data -# -# You can generate these files using this procedure -# -# moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt -# -# lmp_linux -i run.in.npt - -# --------------------------------- - - -# -- init section -- - - -include system.in.init - - - -# -- atom definition section -- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# -- settings section -- - - -include system.in.settings - - -# -- run section -- - - -timestep 2.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -dump 2 TraPPE custom 1000 traj_alkane_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 - -# The following commands are useful if you want to calculate the distribution -# of alkane-chain radius-of-gyration at a given temperature & pressure. -#compute cRg TraPPE gyration -#variable vRg equal c_cRg -#compute cPE all pe -#variable vPE equal c_cPE -#fix FprintPE all print 1000 "${vPE}" file U.dat -#fix FprintRg all print 1000 "${vRg}" file Rg.dat - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 1000 # time interval for printing out "thermo" data -#thermo_modify flush yes - -restart 100000 restart_nvt - -run 1000000 - -write_data system_after_nvt.data - - diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt deleted file mode 100644 index b2996dab29..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt +++ /dev/null @@ -1,11 +0,0 @@ -This is an example of all-atom methanol immersed in coarse grained ELBA water. -It was provided by Oscar Matus Rivas at McGill University. - - -References: -1. Orsi, Mario, Wei Ding, and Michail Palaiokostas. "Direct mixing of atomistic solutes and coarse-grained water." Journal of chemical theory and computation 10.10 (2014): 4684-4693. - -2. Orsi, Mario. "Comparative assessment of the ELBA coarse-grained model for water." Molecular Physics 112.11 (2014): 1566-1576. - -3. ELBA coarse-grained water model tutorial: -https://github.com/orsim/elba-lammps/tree/master/examples/water-bulk diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh deleted file mode 100644 index 91e79124e1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh +++ /dev/null @@ -1,20 +0,0 @@ -# --- Running LAMMPS --- -# -# The file "run.in.npt" is a LAMMPS -# input script which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - -lmp_mpi -i run.in.npt # simulation at constant pressure - -# (Note: The "lmp_mpi" program is also frequently called "lmp_ubuntu", -# and has many other names depending upon how it was compiled.) - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh deleted file mode 100755 index 20d5eac231..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ - -# Create the coordinates of the atoms using PACKMOL -cd packmol_files - - packmol < input.packmol - mv -f system.xyz ../moltemplate_files/ - -cd .. - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - moltemplate.sh -atomstyle "hybrid sphere dipole molecular" \ - -xyz system.xyz system.lt - - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ system.xyz - -cd ../ - diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/images/ELBAwater+methanol_rendered_with_ovito.jpg b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/images/ELBAwater+methanol_rendered_with_ovito.jpg deleted file mode 100644 index 88773055a1..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/images/ELBAwater+methanol_rendered_with_ovito.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt deleted file mode 100644 index e5a35fbfd9..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt +++ /dev/null @@ -1,39 +0,0 @@ - -ElbaFF { - - write_once("Data Masses") { - @atom:W 18.0153 # Water - } - - write_once("In Settings") { - pair_coeff @atom:W @atom:W lj/sf/dipole/sf 0.55 3.05 - } - - # select the LAMMPS force field styles and other settings we will need - write_once("In Init") { - units real - atom_style hybrid sphere dipole molecular - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid harmonic - pair_style hybrid lj/sf/dipole/sf 12.0 lj/charmm/coul/long 11.0 12.0 - kspace_style pppm/cg 1.0e-5 - pair_modify mix arithmetic - special_bonds amber - } - -} # end of definition of "ElbaFF" - - -ElbaWater inherits ElbaFF { - - # atom-ID atom-Type x y z diameter density q mux muy muz molecule-ID - write("Data Atoms") { - $atom:id1 @atom:W 0.0 0.0 0.0 4.080749 0.5063179 0.0 0.541 0.0 0.0 $mol:. - } - - write_once("In Settings") { - group gElbaWater type @atom:W - } - -} # end of definition of "ElbaWater" diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt deleted file mode 100644 index 1d556ab13b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt +++ /dev/null @@ -1,84 +0,0 @@ -# This version of the methanol molecule uses the GAFF force -# field. (BCC) Charges were assigned using AmberTools - -Methanol { - - write_once("In Settings") { - pair_coeff @atom:type1 @atom:type1 lj/charmm/coul/long 0.2104000002486992 3.066473387458142 0.2104000002486992 3.066473387458142 - pair_coeff @atom:type2 @atom:type2 lj/charmm/coul/long 0.10939999991572773 3.399669508450741 0.10939999991572773 3.399669508450741 - pair_coeff @atom:type3 @atom:type3 lj/charmm/coul/long 0.01570000009846142 2.4713530426421655 0.01570000009846142 2.4713530426421655 - pair_coeff @atom:type4 @atom:type4 lj/charmm/coul/long 0.0 0.0 0.0 0.0 - } - - write_once("In Settings") { - bond_coeff @bond:type1 harmonic 316.7 1.4233 - bond_coeff @bond:type2 harmonic 371.4 0.973 - bond_coeff @bond:type3 harmonic 330.6 1.0969 - } - - write_once("In Settings") { - angle_coeff @angle:type1 harmonic 50.93 110.260047369346 - angle_coeff @angle:type2 harmonic 47.38 107.26004608361897 - angle_coeff @angle:type3 harmonic 39.24 108.46004659790978 - } - - write_once("In Settings") { - dihedral_coeff @dihedral:type1 harmonic 0.166666667 1 3 - } - - - ### DATA sections - - - write_once("Data Masses") { - @atom:type1 16.0 - @atom:type2 12.01 - @atom:type3 1.008 - @atom:type4 1.008 - } - - - # NOTE: This molecule uses atom_style hybrid sphere dipole molecular - # (This is the same atom_style used by ELBA.) Hence the extra - # columns for "diam", "mux", "muy", "muz" are not relevant - # for this molecule and can be ignored. - - write("Data Atoms") { - # atom-ID atom-Type x y z diam dens q mux muy muz molecule-ID - $atom:id1 @atom:type1 0.708 0.0 0.0 0.0 16.0 -0.598800 0.0 0.0 0.0 $mol:id0 - $atom:id2 @atom:type2 -0.708 0.0 0.0 0.0 12.01 0.116700 0.0 0.0 0.0 $mol:id0 - $atom:id3 @atom:type3 -1.073 -0.769 0.685 0.0 1.008 0.028700 0.0 0.0 0.0 $mol:id0 - $atom:id4 @atom:type3 -1.073 -0.195 -1.011 0.0 1.008 0.028700 0.0 0.0 0.0 $mol:id0 - $atom:id5 @atom:type3 -1.063 0.979 0.331 0.0 1.008 0.028700 0.0 0.0 0.0 $mol:id0 - $atom:id6 @atom:type4 0.994 -0.88 -0.298 0.0 1.008 0.396000 0.0 0.0 0.0 $mol:id0 - } - - write("Data Bonds") { - $bond:id1 @bond:type2 $atom:id1 $atom:id6 - $bond:id2 @bond:type3 $atom:id2 $atom:id3 - $bond:id3 @bond:type3 $atom:id2 $atom:id4 - $bond:id4 @bond:type3 $atom:id2 $atom:id5 - $bond:id5 @bond:type1 $atom:id1 $atom:id2 - } - - write("Data Angles") { - $angle:id1 @angle:type1 $atom:id1 $atom:id2 $atom:id3 - $angle:id2 @angle:type1 $atom:id1 $atom:id2 $atom:id4 - $angle:id3 @angle:type1 $atom:id1 $atom:id2 $atom:id5 - $angle:id4 @angle:type2 $atom:id2 $atom:id1 $atom:id6 - $angle:id5 @angle:type3 $atom:id3 $atom:id2 $atom:id4 - $angle:id6 @angle:type3 $atom:id3 $atom:id2 $atom:id5 - $angle:id7 @angle:type3 $atom:id4 $atom:id2 $atom:id5 - } - - write("Data Dihedrals") { - $dihedral:id1 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id3 - $dihedral:id2 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id4 - $dihedral:id3 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id5 - } - - write_once("In Settings") { - group gMethanol type @atom:type1 @atom:type2 @atom:type3 @atom:type4 - } - -} # end of "Methanol" type definition diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt deleted file mode 100644 index 1a077a92f1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -import "methanol.lt" - -import "elba.lt" - -write_once("Data Boundary") { - -15.5 15.5 xlo xhi - -15.5 15.5 ylo yhi - -15.5 15.5 zlo zhi -} - -solute = new Methanol [1] - -solvent = new ElbaWater [1000] - -# Lorentz-Berthelot mixing -write_once("In Settings") { - pair_coeff @atom:Methanol/type1 @atom:Methanol/type2 lj/charmm/coul/long 0.151716 3.233071 0.151716 3.233071 - pair_coeff @atom:Methanol/type1 @atom:Methanol/type3 lj/charmm/coul/long 0.057474 2.768913 0.057474 2.768913 - pair_coeff @atom:Methanol/type1 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.533237 0.000000 1.533237 - pair_coeff @atom:Methanol/type1 @atom:ElbaFF/W lj/sf/dipole/sf 0.340176 3.058237 - pair_coeff @atom:Methanol/type2 @atom:Methanol/type3 lj/charmm/coul/long 0.041444 2.935511 0.041444 2.935511 - pair_coeff @atom:Methanol/type2 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.699835 0.000000 1.699835 - pair_coeff @atom:Methanol/type2 @atom:ElbaFF/W lj/sf/dipole/sf 0.245296 3.224835 - pair_coeff @atom:Methanol/type3 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.235677 0.000000 1.235677 - pair_coeff @atom:Methanol/type3 @atom:ElbaFF/W lj/sf/dipole/sf 0.092925 2.760677 - pair_coeff @atom:Methanol/type4 @atom:ElbaFF/W lj/sf/dipole/sf 0.000000 1.525000 -} - -} diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt deleted file mode 100644 index 3d310d44d3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt +++ /dev/null @@ -1,12 +0,0 @@ -Packmol is a program that generates non-overlapping atomic coordinates for -mixtures of molecules. - -Usage: - - packmol < input.packmol - -Ouput: - - system.xyz - -(a file containing the coordinates of all of the molecules packed together.) diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz deleted file mode 100644 index fc495c0564..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz +++ /dev/null @@ -1,1008 +0,0 @@ - 1006 - Built with Packmol - O 1.077217 0.144250 0.048817 - C -0.338583 0.144250 0.048817 - H -0.703883 -0.624750 0.734017 - H -0.703783 -0.050450 -0.962483 - H -0.693883 1.122850 0.380017 - H 1.362917 -0.736150 -0.249183 - OW -1.412297 -7.446504 10.904602 - OW 4.452292 7.235571 -6.250955 - OW -6.020558 -4.280954 1.868432 - OW -5.179618 11.632347 -13.999700 - OW 3.301355 8.558586 5.180801 - OW -12.174570 -4.025488 11.826522 - OW -12.212121 7.659684 7.004107 - OW 12.507397 4.123302 -9.139812 - OW -4.390714 -13.339157 -13.935723 - OW -2.347127 -13.464377 -11.186378 - OW -0.390430 -4.494023 -0.873365 - OW 12.653213 11.245608 -10.879975 - OW 10.928733 -0.256067 -13.979839 - OW 3.113899 10.464514 7.381244 - OW 6.444145 7.878126 9.347764 - OW 13.995822 10.713223 -2.070525 - OW -5.824617 -5.506497 5.519803 - OW 13.421557 7.738992 -11.788954 - OW 6.168350 10.067253 -13.538591 - OW -0.045394 -7.883676 -11.050038 - OW -3.936470 2.908840 -9.461076 - OW -4.549773 13.172554 -11.300363 - OW -5.580400 2.956314 4.820040 - OW 11.434233 -11.982027 13.827720 - OW 7.091228 7.641158 6.689051 - OW -1.871254 8.389547 -14.001775 - OW 2.119354 4.690267 5.686549 - OW -3.541398 -12.042127 -0.197612 - OW 6.900566 8.166603 -0.762935 - OW -2.817436 -12.543902 -4.403389 - OW 11.377874 11.322904 6.601112 - OW -12.836109 -1.875201 8.127625 - OW 5.672028 12.401154 -8.459143 - OW 7.430035 3.240706 -1.450096 - OW -10.038995 -2.292621 -7.235657 - OW -0.218358 -14.000125 -13.132499 - OW 6.332077 8.585353 -11.008466 - OW 10.567812 12.324117 12.601731 - OW 2.132468 -10.209125 -5.560252 - OW 6.914302 3.158258 -5.462909 - OW 2.241182 -10.532752 2.836470 - OW 9.635500 9.933016 13.781636 - OW -4.708872 2.474080 13.999972 - OW 7.469570 -2.650997 -3.855276 - OW -1.785179 -2.947809 -11.955006 - OW -3.182880 7.924869 5.582130 - OW -10.963632 -6.890214 1.596607 - OW -7.601594 -13.998048 11.439208 - OW 13.867823 1.437609 9.958940 - OW 7.010889 -1.261509 6.040167 - OW 3.088922 0.408610 -4.511697 - OW 7.180459 4.012658 13.073386 - OW 13.998578 -8.166874 -10.383155 - OW -6.177568 -7.960618 6.710820 - OW -0.448222 10.484860 9.868052 - OW 5.978025 11.555205 8.681871 - OW 0.540473 9.289780 -8.581696 - OW -1.754998 -13.998344 4.024525 - OW -3.574741 2.151926 11.515749 - OW -13.988996 3.004087 5.767812 - OW -13.223941 9.959500 10.674000 - OW -7.944482 -12.350002 8.700562 - OW -3.825796 6.104725 -10.176144 - OW -8.249098 -11.727255 -3.894413 - OW -3.839773 10.822793 -2.561436 - OW -0.022941 -1.585678 -6.872414 - OW 10.753131 1.256594 1.994780 - OW -0.641529 -4.772826 11.794099 - OW 10.903997 -13.999524 1.480173 - OW -6.220238 -7.278258 3.458533 - OW 9.223878 -13.995048 6.688774 - OW -13.999693 5.714904 6.228812 - OW -7.732501 1.681527 3.562151 - OW -10.154518 -3.876261 -2.168790 - OW 10.113875 6.637798 -3.816278 - OW 2.109401 2.517593 13.340956 - OW 0.853589 2.721590 7.292615 - OW -10.758243 1.342025 9.200936 - OW 13.998782 1.450435 -0.982643 - OW 0.749056 5.408736 3.259202 - OW -13.945043 -4.717521 -13.218608 - OW -9.974815 4.688036 -8.922533 - OW 2.648123 1.662568 -7.792379 - OW -4.060440 -2.171149 2.430150 - OW 6.659202 -11.565822 2.502042 - OW 10.613702 12.363202 4.185430 - OW 9.743672 10.512624 -0.600977 - OW 1.752790 -4.833507 4.027928 - OW -4.885400 8.260226 -2.754463 - OW 8.769009 1.053307 5.248508 - OW 7.771876 11.964858 12.793976 - OW -0.354292 11.533225 -6.820807 - OW 12.431203 -11.294337 6.476258 - OW 11.787631 2.944158 11.056967 - OW 4.725230 -11.753600 7.739280 - OW 13.984207 -4.047093 -11.497797 - OW -4.189502 -5.938038 -7.171294 - OW 9.154839 4.748747 -5.568048 - OW 13.999368 -6.874417 12.857476 - OW 5.764184 -14.000737 8.943560 - OW -11.679127 7.841006 9.853676 - OW 5.855922 -7.323640 8.144783 - OW -0.856467 -13.999217 -8.938668 - OW -1.510832 -6.867279 -8.407693 - OW 13.057644 13.993825 4.399118 - OW 12.245484 13.999382 7.058515 - OW 12.491779 -1.199806 -8.167213 - OW 12.227457 8.116886 -4.773668 - OW -7.295620 -6.141930 10.603053 - OW -8.339049 9.466253 -7.439146 - OW -13.994744 6.725998 8.878174 - OW 10.731737 -11.109604 4.322355 - OW 9.315062 -13.996962 10.025622 - OW -5.203478 -11.084016 -9.996006 - OW -11.234152 7.158703 -10.562518 - OW 7.281894 -2.368904 -11.196682 - OW 8.243298 -11.965867 5.113684 - OW 3.631637 -11.535788 -7.444179 - OW -6.915922 6.611712 -7.091841 - OW -4.424692 -3.527799 6.816775 - OW -11.447203 -9.097963 3.158769 - OW -13.999027 -9.212939 12.350423 - OW -4.514890 13.342819 -0.340089 - OW 2.190372 8.072372 2.375695 - OW 9.737678 -9.483691 13.998301 - OW -4.918463 -9.944898 9.666069 - OW -8.534034 0.453217 7.268876 - OW 9.386532 -9.668250 10.400223 - OW -2.933913 -12.888900 12.505280 - OW 13.259195 11.339162 10.784140 - OW 2.788170 -0.644772 10.227169 - OW -7.977370 6.527205 -13.581637 - OW 11.391197 9.039117 1.030315 - OW -4.128507 -0.438343 12.247371 - OW -13.998899 3.852881 8.382207 - OW 14.001469 3.211643 -3.879073 - OW 0.097779 -9.682666 -0.976412 - OW -13.673484 10.846509 7.347071 - OW -2.578592 10.316648 4.364568 - OW 2.940164 -11.184188 -10.912565 - OW 7.544534 4.210972 -13.516515 - OW 3.331310 4.845755 -7.023535 - OW -2.626270 13.091969 9.430091 - OW -5.547137 4.193185 2.262664 - OW 6.297253 8.933203 2.637659 - OW -10.175494 13.280225 -9.273882 - OW -5.471125 0.721414 8.397682 - OW 1.362202 -13.548682 5.618704 - OW -4.216989 -8.408379 12.025899 - OW 5.673222 -9.356105 -7.305151 - OW -11.445517 9.727248 -2.571209 - OW -8.923855 -3.960099 13.789292 - OW 1.750453 3.959747 -9.176729 - OW -7.421556 4.939059 10.965253 - OW -13.111876 2.398081 -4.858004 - OW 13.986538 -1.321944 -1.451402 - OW 11.422209 3.611884 -12.713313 - OW 13.245256 -1.976472 6.240235 - OW -2.612505 6.672378 -1.199396 - OW -5.181385 7.223505 13.988374 - OW -12.624491 -6.402610 8.721605 - OW -7.748323 -6.640943 13.871040 - OW 2.788937 -5.315154 -5.691747 - OW -1.162858 -0.432298 6.548228 - OW -7.913885 8.827317 6.233112 - OW -1.829061 -9.098764 -13.270620 - OW -9.838708 6.299550 6.727407 - OW 12.848637 7.461232 14.017662 - OW 8.856550 13.999906 11.255213 - OW -5.577019 9.230791 8.263193 - OW 3.803810 7.616403 -11.489291 - OW -13.999956 6.572492 -9.919341 - OW 12.408645 -5.947925 -10.053077 - OW 12.672684 -1.543440 14.000328 - OW 6.533050 -5.583635 1.207402 - OW -2.245571 -0.007169 -4.462525 - OW -10.218649 -14.000014 -11.838728 - OW 5.629352 13.855997 13.262446 - OW 8.618333 3.797534 -10.608144 - OW 1.321873 7.050211 -10.449396 - OW -1.115033 -4.159256 -8.678230 - OW 13.799188 -12.513410 9.665107 - OW -5.326181 4.810458 12.705229 - OW -4.340419 13.999980 2.424028 - OW -11.256367 -0.534026 -3.327284 - OW -4.530743 2.874367 -13.999325 - OW 13.130184 7.765239 2.736537 - OW 10.366302 5.977889 -11.190727 - OW 10.168638 -8.851373 0.706507 - OW -13.666625 -0.655563 2.401092 - OW 3.879084 -1.856439 -7.092096 - OW -9.119119 -5.011090 -5.271355 - OW 8.415029 11.604764 6.396246 - OW -0.451678 3.328070 13.981576 - OW 3.442502 9.130394 -9.222214 - OW -8.013258 13.999565 -2.668359 - OW 8.463015 -4.530737 -9.765885 - OW -9.343054 4.945912 -1.485716 - OW 3.940330 -11.672737 -13.440730 - OW 4.346646 9.425128 -4.544991 - OW 14.033112 9.507095 7.223190 - OW 7.543555 -4.876632 9.650438 - OW -2.145262 -6.774820 -0.280797 - OW -3.100253 8.285345 8.971320 - OW 6.812382 -5.155840 12.317210 - OW -4.437546 -11.276493 4.122005 - OW 10.565764 -11.204445 -8.616600 - OW 1.442934 -6.390936 -8.523039 - OW 3.733882 -7.590252 -4.469741 - OW 2.621669 -14.002137 -8.096299 - OW 3.959591 13.997979 -4.298308 - OW -7.313139 10.928211 1.275702 - OW 2.535654 13.998754 11.995542 - OW -9.934580 8.413097 -13.999971 - OW 1.706607 -13.996453 -1.092599 - OW 0.186388 -11.606526 -11.180328 - OW 9.607674 1.181242 -11.490683 - OW 9.906641 -13.931822 4.041574 - OW 8.911294 8.747960 -2.532962 - OW -7.313832 11.159101 9.390558 - OW -10.420449 2.323969 -11.066723 - OW -12.006406 14.007524 8.679061 - OW -5.169245 -6.552996 -12.736199 - OW 10.027729 -1.057061 -9.952256 - OW -12.130175 -10.841909 -12.033855 - OW -9.628313 -14.006552 -4.574101 - OW 13.994193 13.370525 9.085123 - OW -6.802439 -9.905243 4.073122 - OW 3.801877 3.990990 -13.081773 - OW 3.842253 -9.453334 0.742035 - OW -13.783031 -12.879476 11.686527 - OW 3.195350 5.938460 0.962798 - OW -1.419070 7.345954 -11.497701 - OW 8.691791 9.258281 8.636080 - OW -7.221059 -13.996596 4.211835 - OW -13.797435 -1.150366 -11.417530 - OW 13.995860 0.138395 1.429291 - OW 13.815571 4.646939 -11.499112 - OW -8.986132 -11.253687 11.022012 - OW 3.980604 -9.040328 7.080681 - OW 1.695279 6.948382 -7.707740 - OW -4.548895 0.137015 -6.161126 - OW 6.610386 -1.597662 -7.025663 - OW 8.065955 -0.547949 -13.965006 - OW 1.856936 13.999997 -11.354862 - OW -9.076530 0.307076 -5.175759 - OW -0.195395 0.261871 -12.411182 - OW -9.170766 9.684858 13.998822 - OW -4.877627 4.958696 -7.888693 - OW -8.519894 -0.910454 4.241378 - OW 13.944251 9.795139 13.074825 - OW -3.049489 -11.274120 -6.833167 - OW 12.161497 -0.640767 8.373863 - OW -2.738095 1.482430 -11.483094 - OW -0.896126 6.958412 -8.820813 - OW -0.154731 -12.351502 -5.880376 - OW -11.600713 0.416115 -13.516590 - OW -1.458410 13.659185 2.150026 - OW 13.996113 3.081073 12.646458 - OW -12.883715 4.189581 3.545183 - OW 9.470726 13.982481 -0.335819 - OW 7.920798 9.435057 4.796553 - OW -8.142885 -4.059150 -9.145357 - OW -9.332404 -2.391726 7.652300 - OW -8.059308 4.232140 8.323482 - OW 4.639449 -5.222827 -2.689615 - OW 12.603718 5.508063 -2.296106 - OW -10.226569 4.990828 1.685129 - OW -8.708988 9.869547 3.798772 - OW -8.325878 13.966240 -6.575790 - OW -0.191438 7.590351 9.875127 - OW 12.320815 -13.994606 -4.006220 - OW 9.067096 6.311913 -1.279265 - OW -2.554779 6.070816 10.508980 - OW -5.615033 -11.627079 -1.954973 - OW 9.166997 14.049093 7.381784 - OW 13.994384 3.190689 7.655818 - OW 0.840860 -9.205726 -8.818189 - OW 13.988186 -0.399497 4.118642 - OW 10.872457 13.999996 -4.764830 - OW 6.166912 5.911665 1.329291 - OW 13.847326 10.185282 -8.592303 - OW -14.000016 -12.151198 -10.003654 - OW -13.721562 5.127606 12.787815 - OW -3.794513 -0.905001 5.905055 - OW -11.618208 -4.569445 0.278227 - OW -12.305360 4.671720 -12.045522 - OW 7.507235 12.064357 -0.221157 - OW -8.784585 -12.033083 -9.954127 - OW -4.549692 7.753794 11.366126 - OW -6.881292 7.382143 9.823432 - OW 10.069300 12.665712 -9.975515 - OW 4.115068 -4.153119 -12.978340 - OW 4.322566 -13.341883 -1.623177 - OW -1.784997 12.670145 -4.765818 - OW 3.057275 13.999723 -1.701669 - OW 7.990374 -6.504994 -6.817109 - OW 13.999997 -6.453501 0.529160 - OW 12.700720 -1.985854 -12.787757 - OW -9.031763 3.125990 6.001183 - OW -11.452621 -11.979065 -4.224148 - OW -13.614444 0.732219 7.272119 - OW 7.208084 13.552104 2.157156 - OW -9.914673 3.808270 11.221472 - OW 4.239989 2.584979 -5.736410 - OW -6.904381 5.491816 4.604850 - OW 13.999738 2.288051 -12.898246 - OW -6.560355 5.757510 -9.911306 - OW -3.319762 -12.602880 9.009696 - OW -5.546167 11.202980 6.045610 - OW -6.188880 0.473064 -0.529917 - OW 9.595707 -13.776564 -3.740953 - OW -7.185622 -10.418457 13.999929 - OW 2.074955 -11.146619 6.748709 - OW 11.350573 -11.726466 -12.645411 - OW 5.389355 -0.860573 -3.702076 - OW 4.859524 4.121503 -1.027754 - OW 6.589869 7.838180 -3.678921 - OW -3.034618 -0.546669 8.570013 - OW 6.665695 11.143727 -2.706637 - OW -4.630465 5.094227 -0.198093 - OW 13.744234 -3.793684 -2.624079 - OW -4.640357 -13.999361 -2.946622 - OW 11.423794 -6.054165 13.352306 - OW -8.880873 7.211805 -8.919587 - OW -9.246467 0.010660 -0.097855 - OW 10.372659 5.456967 -8.032926 - OW 1.394077 -6.903367 -0.246023 - OW 8.456875 0.953542 11.908803 - OW -1.618060 -11.798281 -14.000027 - OW -5.110234 6.539386 -5.001740 - OW 8.388736 1.386868 0.382618 - OW -11.764942 4.227671 6.824709 - OW -2.283262 13.613033 -7.555918 - OW 1.766569 8.483676 -4.697653 - OW -5.493097 8.900848 -13.999406 - OW 2.963401 -14.000000 7.868778 - OW 0.669344 -4.705540 9.378875 - OW -14.000296 -3.729005 9.791916 - OW 8.874483 -11.491152 -11.528519 - OW 13.475177 1.201688 -7.277248 - OW -1.632113 -11.500022 -2.095322 - OW 13.112690 2.667769 2.044325 - OW 10.143857 8.887272 6.340725 - OW 2.694852 -6.883331 5.610779 - OW -5.260140 12.235718 10.867847 - OW 13.999951 -12.526607 12.607834 - OW 3.081440 -8.429774 -7.428842 - OW -0.678202 9.883768 13.057408 - OW 13.660751 4.850532 5.511318 - OW 2.750640 -13.996003 1.529898 - OW -10.265125 10.254729 6.243309 - OW 10.589838 4.038654 -1.009462 - OW 7.792558 -8.757464 2.937220 - OW -7.231977 1.381761 13.997965 - OW -9.555046 9.086544 8.629369 - OW 9.710064 -0.711440 7.132980 - OW 8.260138 -13.028623 -9.338170 - OW -10.939700 -2.043491 5.448464 - OW 6.701048 -3.907931 5.247142 - OW -13.980059 -11.406816 14.000021 - OW -10.399160 4.349185 -13.999621 - OW 4.756284 -8.604213 -10.206826 - OW -12.035076 11.830734 -0.150849 - OW 6.757141 -9.810230 12.780546 - OW 9.495114 -8.819263 -11.505345 - OW 1.236091 10.405322 -10.996454 - OW -5.557803 11.678453 3.255158 - OW -0.268501 -12.985050 13.175218 - OW -7.985632 -4.704752 -11.961123 - OW -7.317766 13.101281 -10.394963 - OW 2.466876 -8.630126 11.274608 - OW 1.221376 -8.128056 -2.943111 - OW -2.611018 4.432349 12.690846 - OW 14.016408 2.316808 4.616295 - OW 5.200800 12.672315 3.988347 - OW 6.338254 -9.344275 -12.326761 - OW -9.337850 7.416663 -0.094543 - OW -6.894023 -8.930407 11.705836 - OW 5.359576 0.926786 -8.183411 - OW 9.877198 -1.556239 -4.667726 - OW 12.710286 -3.276387 8.917838 - OW -1.437950 0.952388 13.060667 - OW -3.192212 10.386580 12.071512 - OW -1.547261 -7.809427 -2.893530 - OW -13.998997 -4.726636 2.858184 - OW 6.806959 6.169940 11.432134 - OW 5.605543 3.284411 4.327225 - OW 11.452449 1.629317 -2.171932 - OW 11.881115 5.290513 1.068563 - OW -7.347259 -7.793107 -10.266638 - OW -12.419963 7.956122 -12.915732 - OW -5.118969 4.150014 -11.636031 - OW 10.365419 12.180603 9.005078 - OW 2.938461 -6.066166 8.634148 - OW 4.132441 2.544843 11.510029 - OW 11.292840 10.645628 -5.304002 - OW 2.202379 9.321011 11.670897 - OW -3.342280 -3.823287 11.527477 - OW -6.668436 -9.488675 -3.668731 - OW -13.931579 -2.081939 -14.001509 - OW -5.282213 -4.681412 9.258994 - OW 5.832450 -11.845728 -5.824873 - OW 10.640113 0.580982 10.293678 - OW -4.733389 -13.931253 -9.611065 - OW 5.820975 -3.286046 7.986058 - OW -8.672852 8.188499 -11.499141 - OW -5.381822 -10.259096 0.940854 - OW -1.090064 -2.344135 9.310576 - OW -10.695772 2.047626 1.047656 - OW -8.222368 -6.692126 1.666389 - OW 9.666387 4.059989 4.415467 - OW 2.100840 11.029805 -5.682644 - OW -7.664176 -9.655492 9.169577 - OW -13.097481 9.153566 -10.211720 - OW -0.865880 -3.482322 6.444168 - OW -11.779585 -3.749272 -11.706170 - OW 9.472426 -13.570279 -0.997275 - OW 13.411903 -8.489953 9.196340 - OW -6.018449 -2.371816 -8.689768 - OW 1.193147 -8.040739 13.636263 - OW 7.779052 3.343699 6.397620 - OW 4.359055 -7.730024 13.144913 - OW -3.557140 -10.293881 6.532373 - OW 9.490715 -10.898447 -1.647919 - OW -7.507058 -13.876450 -2.156632 - OW 4.130445 1.590477 -10.551528 - OW 4.285100 -0.900764 6.050364 - OW 11.620526 1.849899 7.351931 - OW -1.843018 -7.024421 14.000000 - OW -9.641417 -9.061952 -9.299015 - OW -13.801880 13.891668 -8.771272 - OW 10.105302 -5.827175 -11.548889 - OW -10.931048 -13.396371 11.272228 - OW 5.219952 -6.654180 -6.966367 - OW 6.548927 -13.997387 5.858724 - OW -12.233226 10.758778 -12.853157 - OW 2.126941 3.936478 9.724544 - OW -12.036236 5.074753 9.870367 - OW -10.795303 -8.276229 -12.386762 - OW 6.018649 -0.324287 14.006100 - OW 0.236349 -6.679946 -5.619010 - OW 3.389539 -14.000559 -5.456776 - OW -13.631993 2.030369 -2.182802 - OW 14.000032 -8.875283 -14.000024 - OW -10.646704 -6.067913 -9.619460 - OW 7.947303 -6.491247 6.551157 - OW -10.850231 -0.525687 2.074076 - OW 13.993115 6.916083 0.029775 - OW 4.899919 -13.324913 11.458402 - OW -0.785320 -13.434314 -0.074664 - OW 13.497046 -13.541947 -11.208795 - OW 2.992702 -9.906638 -1.829591 - OW 5.707553 2.259024 0.808994 - OW -1.985286 -0.725625 -10.036463 - OW -10.042939 10.572649 -5.539898 - OW 0.330459 5.300555 11.304964 - OW 8.376059 -7.251755 13.157723 - OW -13.870638 -1.777117 5.406794 - OW -3.333998 -8.922174 -8.720881 - OW -1.256668 -9.196104 -6.938538 - OW 4.221223 11.415325 11.780205 - OW 7.833793 -10.925914 -14.004199 - OW 1.622502 8.167625 7.618155 - OW -10.141888 -13.999712 8.612949 - OW 10.282876 -5.031371 9.701760 - OW 7.455218 -9.537266 8.427567 - OW -13.297994 -6.678770 11.551871 - OW -12.127964 0.974732 -7.178304 - OW 10.866522 9.169118 -11.117014 - OW 0.688900 -2.416053 -13.432813 - OW -0.287182 -6.653484 6.460158 - OW -8.729043 4.571370 -11.371396 - OW 6.684426 -11.418499 -1.536512 - OW 4.847809 5.250951 -3.542650 - OW -10.977664 13.240989 -6.643756 - OW 13.927376 6.713912 8.927284 - OW 8.341682 1.415703 9.029934 - OW -10.509590 6.060761 13.683575 - OW 11.177631 -0.856837 4.813675 - OW 5.025464 -6.222702 10.522796 - OW -7.687617 13.586165 -13.184271 - OW -7.868644 8.106589 -4.694620 - OW -11.602976 3.549400 13.928634 - OW -3.197514 10.591092 7.480346 - OW -6.017314 9.781145 13.441033 - OW 8.626283 -0.572645 2.726573 - OW 10.747558 -6.785389 -5.764277 - OW 10.368420 -6.919754 -8.486052 - OW 0.632986 -13.102639 3.009598 - OW 10.987211 -2.117192 10.709984 - OW 11.332214 12.127440 -7.598464 - OW 1.901481 -5.470358 -2.752697 - OW -12.600025 -5.649230 14.000759 - OW -10.135016 12.874569 -4.038266 - OW -5.464592 -14.000902 -0.320310 - OW -3.192865 13.645944 12.063449 - OW -6.750394 11.844314 -7.569205 - OW -8.609761 9.155566 -2.096495 - OW -8.983848 -8.001972 3.960871 - OW 0.123226 6.522016 -13.696130 - OW -6.001590 4.225714 -2.418013 - OW -9.765200 -6.886336 8.853304 - OW -13.999958 5.898991 -13.829301 - OW 7.437659 -12.192495 7.730250 - OW -7.382754 13.059907 7.405364 - OW -5.054552 -3.296289 13.999983 - OW -4.834151 12.588375 13.999998 - OW -3.033919 -5.966995 -10.512971 - OW 4.466175 9.341475 0.099198 - OW 2.787655 12.120065 9.549555 - OW 14.001811 9.922772 -5.843914 - OW 10.493151 7.958056 -6.898205 - OW 1.672217 -4.493244 6.758700 - OW 6.237858 6.831763 14.026770 - OW -11.947002 -6.119539 4.045858 - OW 6.981493 -5.539183 -4.448081 - OW 7.255130 -8.292041 -4.791148 - OW 6.195042 12.664320 -5.185802 - OW -7.974796 -2.704601 -4.171372 - OW -6.148368 6.656522 6.998353 - OW 2.050565 13.485443 3.232216 - OW 5.925395 -4.727255 -10.804454 - OW -12.167564 -12.040225 4.002736 - OW 12.877849 -6.921063 3.850292 - OW 13.982219 4.188733 -0.315614 - OW 0.517657 7.773813 4.874456 - OW -6.134702 -11.702305 -7.254097 - OW 11.655702 3.535734 13.993589 - OW 11.305665 1.860804 4.617376 - OW 14.002127 -3.494142 -8.194522 - OW 9.519187 -0.855407 13.747211 - OW -3.525126 -3.145971 -7.825546 - OW -5.272312 0.405548 -9.827269 - OW 13.972440 11.972216 6.013656 - OW -11.288336 -12.688223 1.480913 - OW 4.916673 6.833800 3.732121 - OW 8.647045 -3.251774 11.607974 - OW 9.495843 3.819522 1.502356 - OW -3.643091 8.892610 -11.965804 - OW -6.311683 -0.210735 -3.886336 - OW 12.017051 -5.865346 -2.084382 - OW 1.142236 -8.676039 8.865570 - OW 12.729159 7.294098 6.304215 - OW 3.089427 -2.925185 8.517667 - OW 9.454842 6.405279 2.417873 - OW -13.230523 -1.523071 -6.854368 - OW 0.860564 -11.922228 -8.396263 - OW 2.531588 -7.548436 2.312618 - OW 2.503287 7.886789 13.993114 - OW -0.148394 -3.208434 13.999712 - OW 12.452680 13.999984 11.272439 - OW 12.973051 -10.654208 -9.817050 - OW -7.705677 2.157717 -10.402491 - OW 14.000816 -9.036477 6.472721 - OW -13.994016 0.258161 -9.065213 - OW -13.969856 -9.432545 -5.245074 - OW 6.324880 -12.236857 13.999991 - OW -0.228897 13.999994 12.503559 - OW 1.324157 -1.571620 6.829965 - OW 13.399043 -9.431910 1.185758 - OW -3.294065 -10.086598 13.999486 - OW -10.500092 2.148104 3.812197 - OW 13.993263 -11.053433 -12.322773 - OW 11.491101 -9.071991 -7.157550 - OW -6.463780 7.268887 -0.589092 - OW 3.169808 1.877421 5.150100 - OW 13.995449 9.691824 0.482123 - OW 6.874948 -0.905122 0.634348 - OW -2.032832 -11.414150 -9.382164 - OW -10.519257 -7.497905 -4.236004 - OW 0.553496 13.999992 -7.629123 - OW -3.491512 13.030354 6.076863 - OW 5.030584 -3.587464 -5.067176 - OW 4.298227 -7.217689 -0.825081 - OW 2.262727 -11.629307 0.182772 - OW -10.731304 -7.648673 6.290858 - OW -7.055328 -1.131940 -6.373324 - OW 10.524533 12.171044 1.437859 - OW 6.189312 0.116546 -11.615392 - OW 8.450586 0.904267 -3.111542 - OW -14.000091 -6.789772 -11.411640 - OW -3.205105 5.729397 7.859429 - OW 4.575901 4.866557 13.073245 - OW 3.161576 -5.224709 -10.481317 - OW -2.199386 -5.112915 9.384352 - OW 11.416568 -2.822316 -0.979252 - OW -7.584465 -5.457015 7.631862 - OW 0.767551 0.571125 4.826567 - OW 12.634521 13.999980 -10.057070 - OW -13.998982 -13.999212 8.071836 - OW 5.649461 13.457494 -13.558636 - OW 5.108661 -9.418252 10.460116 - OW -6.952204 13.999995 12.127501 - OW 5.646239 -7.274789 -14.000318 - OW -5.261318 -13.314678 6.959849 - OW -10.658702 13.018109 12.538557 - OW 12.719213 -3.622609 12.201435 - OW -5.628425 -12.731994 2.116814 - OW 12.862039 11.280812 2.575170 - OW -1.615579 2.061840 4.588317 - OW -1.148571 8.576678 -6.427606 - OW -13.999893 -11.483159 6.966653 - OW 6.575229 -9.522365 0.451847 - OW -5.225944 0.307996 2.189450 - OW -13.804643 2.624251 -10.987058 - OW 5.590096 3.671349 -8.063416 - OW -1.102669 4.501896 -10.328956 - OW 11.793839 -0.226417 -0.175251 - OW 1.037884 1.413220 9.682695 - OW -5.622733 9.023206 -6.819726 - OW 11.994832 -7.998054 -12.335161 - OW 13.262939 12.083472 -13.538167 - OW 7.346681 -2.730175 13.998389 - OW -12.634327 10.364913 4.509043 - OW -12.073014 -3.963406 -6.294114 - OW -7.034995 3.242976 -7.616494 - OW 0.725451 5.802353 13.979546 - OW -10.504032 3.110402 -4.233769 - OW -7.082543 4.321273 -4.991316 - OW -13.999999 13.370866 -1.723097 - OW -0.142705 3.925075 -12.839575 - OW 14.003585 -1.287005 10.302985 - OW -1.028060 13.999996 5.332785 - OW 11.521874 6.074804 4.191428 - OW 5.238018 2.308959 14.006305 - OW 9.917152 3.628025 9.119866 - OW 5.616015 14.001970 -0.694605 - OW -0.368811 2.567411 -7.984637 - OW 6.037269 8.501319 -8.107676 - OW -7.934793 4.506403 13.828886 - OW -11.021821 -10.028931 0.377313 - OW -6.965461 -10.027343 -11.823689 - OW -7.292805 2.777417 -13.999933 - OW 2.407696 0.298828 -13.828299 - OW 11.957170 -14.000590 6.570318 - OW -13.598279 6.525654 1.351478 - OW 1.459427 -2.927505 11.692245 - OW 4.781621 -5.374281 6.543437 - OW -6.800692 10.723496 -5.007953 - OW -7.359271 6.244986 1.999300 - OW 6.512287 13.999754 9.820457 - OW -13.358213 -3.089420 -9.110531 - OW 8.683120 7.574498 -8.930817 - OW 4.707680 4.919553 10.267461 - OW -10.495255 11.716145 8.818575 - OW 3.304487 -11.877570 -3.716079 - OW 13.863359 13.198944 -7.535777 - OW 2.304096 5.799122 -4.440497 - OW 8.412737 -11.899148 -6.838441 - OW 7.089835 4.576239 8.960404 - OW -2.020421 9.456794 -9.718495 - OW -13.734601 -13.999646 5.124254 - OW -1.960562 5.293459 5.450447 - OW 9.053118 -2.723876 8.852409 - OW -2.477877 -11.968861 2.328410 - OW 4.593036 -9.000167 3.858627 - OW -10.086371 13.926603 6.715534 - OW 4.567506 6.839685 -1.315780 - OW -12.929202 -8.893473 -10.001049 - OW -3.961464 -9.967226 -3.735919 - OW 0.143417 -0.540110 11.384820 - OW -13.690784 9.376499 -1.022614 - OW -7.123706 -9.309253 -0.963012 - OW 8.630564 8.879418 -12.691382 - OW 0.993686 -0.707400 13.999462 - OW -6.716372 -10.736833 6.819673 - OW -9.808328 -10.830343 -13.507417 - OW 9.103985 6.128570 9.950263 - OW 4.861770 11.927788 0.941792 - OW -8.329638 -13.317722 -6.897448 - OW 8.666593 8.767694 1.254043 - OW 1.153080 -11.715326 -13.809857 - OW 0.925031 13.351808 -4.136088 - OW -2.584506 -4.054439 4.330162 - OW -8.739381 -4.486368 0.108626 - OW 10.506286 6.022969 13.965514 - OW 7.581553 -7.540577 10.313169 - OW 2.705437 0.715357 7.612362 - OW 9.097389 -2.652681 4.786686 - OW -5.516076 6.804671 -12.229280 - OW -9.550579 2.198903 -7.230798 - OW -6.985329 -4.464979 -2.302353 - OW 6.786077 -13.999641 -0.595168 - OW 9.968351 -7.763628 8.525538 - OW 6.700411 -14.000991 -7.292948 - OW 12.277466 8.585088 11.256988 - OW 11.423882 -3.661142 -7.254554 - OW 9.524925 -6.929628 -3.099535 - OW 1.046863 13.678747 8.104691 - OW -11.377170 -12.877149 -9.612168 - OW 6.364151 -9.775197 5.915711 - OW -10.757242 10.532196 -9.786071 - OW 13.998020 -9.280452 -6.053417 - OW -6.391049 -2.351100 -0.646873 - OW 4.982214 -4.217380 -8.272104 - OW 10.698773 -8.527410 3.383869 - OW -4.778158 -3.838735 -12.531626 - OW 10.116168 -0.046473 -7.399865 - OW 4.783293 -1.456345 -9.678399 - OW -4.072064 10.912852 -8.085022 - OW 9.413797 2.259120 -14.012485 - OW -6.120731 -1.758710 -13.728771 - OW 13.420259 3.849687 -6.561268 - OW 3.909295 11.385386 -1.770591 - OW 13.980477 -6.660292 -5.228654 - OW -11.099497 9.014006 2.654323 - OW 9.657902 10.168433 -8.858170 - OW -7.812168 13.826057 0.069501 - OW -4.773158 2.854190 -5.334660 - OW 7.163728 10.720999 -6.870818 - OW -8.203439 -9.528309 -6.328862 - OW -11.658983 -10.626739 12.318140 - OW 2.772627 7.175811 -14.000225 - OW 6.199451 -13.137441 -13.999841 - OW -6.489654 2.423466 11.564768 - OW 4.634760 -5.129322 13.999409 - OW 9.214843 12.187957 -3.351899 - OW 6.204818 -13.999976 -3.517064 - OW -7.086645 11.429009 -2.365683 - OW -4.007334 9.486415 2.166293 - OW 10.967730 -12.807612 -6.236064 - OW 11.319878 3.534596 -4.390702 - OW -13.929527 5.940282 -5.767374 - OW -5.933862 13.999966 5.265567 - OW 7.770729 2.250306 2.984261 - OW -10.739481 -1.438965 9.852603 - OW -1.051577 8.627665 7.171562 - OW -3.714238 3.155589 7.032719 - OW -1.984356 -1.120253 -13.999999 - OW -13.108634 -12.814117 -2.198683 - OW -9.735504 -4.066398 -13.984222 - OW 13.285481 -0.177841 -10.753047 - OW 13.290706 -13.109264 -13.991669 - OW 9.713197 7.764079 12.060368 - OW -7.780106 7.293005 12.426620 - OW -10.952106 -8.685278 -6.862193 - OW 8.624627 -9.271848 -8.379383 - OW 7.491242 -8.634334 -1.984250 - OW 8.451786 13.997010 4.727555 - OW 11.064998 2.487033 -6.918997 - OW 4.287753 -13.515192 -10.225784 - OW -9.899663 10.174720 0.359164 - OW -1.866443 2.130229 -14.009134 - OW 14.020778 4.267262 10.175429 - OW 3.086213 6.681394 11.594944 - OW 4.235091 13.999095 8.160861 - OW 14.050845 6.572050 11.723441 - OW 12.936468 -2.224299 2.337625 - OW -2.765433 5.112990 -6.136063 - OW -13.487336 2.105970 1.327948 - OW 11.803886 -13.999967 11.854129 - OW 4.562570 -4.676385 3.615379 - OW 7.177969 13.999986 -2.992173 - OW 11.447919 1.603738 -9.493253 - OW -5.254983 -4.892836 -4.501727 - OW 9.946874 -10.662677 7.470990 - OW -8.691040 9.730173 11.294146 - OW 11.912457 9.916071 8.880103 - OW 1.417297 11.653964 12.885439 - OW -3.804473 -6.062854 2.904798 - OW 9.186176 -11.767257 12.258468 - OW -3.957882 -8.788725 3.071074 - OW -7.887814 13.127345 3.070218 - OW -4.206767 -10.781888 -12.592171 - OW -13.655795 -1.292810 11.056831 - OW -10.444803 -6.204712 12.387306 - OW 4.495433 6.054479 -9.202174 - OW 7.157189 6.568732 -6.078554 - OW 7.464522 5.653255 4.829638 - OW 8.571692 9.022390 -5.243819 - OW 8.947822 -8.881753 5.629392 - OW -3.339223 -7.953046 -5.502432 - OW -11.599203 -8.443304 13.996091 - OW 7.702018 -3.084511 2.094922 - OW 10.338491 8.990330 3.570101 - OW -14.000903 -10.085968 3.389809 - OW -0.080180 -6.684981 3.147838 - OW -1.311741 -9.392862 3.507992 - OW 5.016791 -0.347485 8.650440 - OW -10.356344 6.231612 -5.919248 - OW -8.824697 -7.148051 -1.035158 - OW 10.860907 -3.207409 6.839217 - OW -10.262190 -10.473950 5.223961 - OW -12.195782 10.689396 13.113345 - OW 9.012714 -1.373012 -1.031298 - OW -13.450898 -9.852272 9.733513 - OW 9.671614 4.350372 11.961091 - OW 9.863557 -3.099878 -11.781425 - OW 7.735460 -13.999974 -11.888430 - OW 5.295291 -3.160739 0.768173 - OW -0.828859 -10.111765 -4.325262 - OW -1.702513 -8.454007 7.982130 - OW -12.119012 5.337475 -3.742990 - OW -1.481270 3.490352 10.338989 - OW -5.687827 -5.216927 -10.141166 - OW -10.246419 -0.095378 -8.876075 - OW 3.372680 0.113597 12.858097 - OW -5.685140 -8.938817 -13.999432 - OW -0.326822 -11.311798 5.231959 - OW 5.754040 2.222508 9.344764 - OW 5.213972 9.109558 12.890295 - OW -1.906159 7.825611 2.790538 - OW -11.345930 -12.625077 6.558105 - OW 8.042723 -5.774645 3.607668 - OW 1.567730 -3.481620 -8.071416 - OW 3.881425 8.821381 9.559705 - OW 0.238642 -12.534343 8.253967 - OW 13.736559 8.007270 -2.480484 - OW 1.200686 -9.021756 -13.221156 - OW 13.139552 12.364037 13.562974 - OW -8.045845 0.453916 10.441920 - OW -0.086927 -10.960590 1.445301 - OW 5.827268 0.385830 11.361194 - OW -9.518440 6.174519 9.700659 - OW 1.966020 6.056606 -1.724030 - OW 14.001496 6.036056 -5.019212 - OW 10.203120 -4.074262 -3.103825 - OW -12.059319 -2.791170 3.050694 - OW 7.723962 13.999372 -9.448319 - OW 10.374249 -2.854776 1.564503 - OW -13.327439 8.479753 -4.299649 - OW -1.687374 12.711680 -10.976699 - OW -8.394457 -6.710810 -7.790079 - OW -2.972917 -13.998827 -7.183455 - OW 2.000881 -5.604196 12.010707 - OW -3.480565 7.822875 -8.057285 - OW -9.604204 -8.810733 12.140190 - OW -9.942992 12.102094 -12.116911 - OW 0.536604 -12.760915 -3.251277 - OW 5.710382 5.756770 -12.171874 - OW 11.705173 5.646740 10.652222 - OW 7.605846 -7.027095 -10.642192 - OW -10.734366 2.061403 -1.702175 - OW 11.897234 7.331278 -9.351049 - OW 5.408535 2.577284 -3.236841 - OW -7.530713 10.317771 -12.811952 - OW 7.386732 9.794023 11.073265 - OW 8.342205 11.099639 2.657479 - OW 2.367382 -14.000036 -12.131804 - OW -5.426143 -12.050952 11.360075 - OW -9.873916 0.619879 14.000372 - OW 8.512102 -6.337490 -0.604871 - OW 0.089647 8.306684 -1.106984 - OW 11.235333 -3.973020 -13.998303 - OW -8.020276 10.404435 -10.007100 - OW -13.999969 -5.739668 -0.442645 - OW 11.328380 -11.557167 0.288824 - OW 12.323286 -8.457115 -1.150607 - OW -4.215063 -7.359644 9.046328 - OW -7.977554 1.843289 -2.893055 - OW 1.595014 -0.386591 -10.144518 - OW 9.096764 -4.237305 -5.629043 - OW -9.935829 6.948992 -3.299111 - OW -13.999293 -7.719194 4.938551 - OW 6.784115 -1.874817 10.126191 - OW -1.501307 1.699726 8.255148 - OW 5.550582 10.215746 6.098884 - OW -5.345051 -1.919005 9.150932 - OW 3.543336 13.055060 -6.846825 - OW 12.276139 -4.558053 -4.813063 - OW -13.999989 9.797613 1.878722 - OW 10.957002 -5.426326 0.461545 - OW -2.409234 -9.593744 0.947990 - OW 13.965705 -4.549440 6.847086 - OW 12.178480 0.379792 -4.549764 - OW -10.449503 11.942731 3.314128 - OW -4.154157 -1.100911 -11.918335 - OW 11.297526 -4.005470 3.884312 - OW -8.618046 -13.000512 2.066585 - OW 5.488002 -1.946401 3.679569 - OW 10.970728 -11.819471 9.749417 - OW 11.348318 -9.092422 -4.391392 - OW 11.323231 -7.967764 11.379300 - OW -7.950468 -1.067932 -10.149212 - OW 13.303965 -12.662871 -1.811506 - OW -3.096287 -6.554082 5.926909 - OW -8.645822 -12.536832 6.047939 - OW -13.994156 1.453231 11.905846 - OW -2.037763 0.239754 -7.465622 - OW -3.782792 -8.753067 -1.280793 - OW 4.684318 -3.118945 11.378830 - OW 8.932641 5.669886 7.257789 - OW 13.990227 12.469369 0.043107 - OW -14.000499 12.371431 9.611436 - OW 13.808587 -3.611431 0.130014 - OW -8.689238 -1.667592 -12.749340 - OW 13.390652 12.139449 -4.339378 - OW -8.694533 -1.316619 12.443937 - OW 13.950399 -13.999875 -6.221768 - OW 10.369993 -9.561912 -13.997427 - OW -4.476076 -13.999427 4.415269 - OW -11.619635 -6.178822 -13.962785 - OW -11.042765 -12.713829 13.999069 - OW 0.021356 5.118422 -5.813657 - OW -11.909646 13.999998 -11.449984 - OW 3.702246 10.319091 2.844120 - OW 4.861250 5.328310 6.026418 - OW 12.545564 13.998369 1.763122 - OW 8.252689 13.529514 -6.790712 - OW 1.031209 -8.948033 4.875286 - OW 13.999065 0.347602 12.510454 - OW -0.065847 9.975715 1.138405 - OW -10.309983 -4.994242 6.872761 - OW -1.934684 -5.923451 -13.084289 - OW -2.042754 -4.160332 -5.743160 - OW 10.783808 -13.959390 -11.047746 - OW 3.327303 1.902643 -1.579056 - OW 11.373215 1.010909 12.960254 - OW -10.122946 -10.023250 -2.822983 - OW 13.990853 5.156290 2.809407 - OW 1.852233 12.404930 5.752937 - OW 10.995820 7.371739 8.436268 - OW -12.986591 -8.938201 7.185780 - OW 11.848008 4.900199 7.632163 - OW 10.096013 10.223317 10.906320 - OW 2.798249 8.901416 -2.166173 - OW 6.735872 -3.938673 -1.456660 - OW 10.078714 -3.746509 13.999725 - OW -9.331916 -4.207488 3.553449 - OW -3.083036 5.941655 -13.653799 - OW 8.584434 3.283005 -7.823566 - OW -1.568508 8.289584 -3.330874 - OW 12.836280 -13.099895 -8.569654 - OW 3.991134 3.141119 7.442981 - OW -9.795426 -4.182999 10.456228 - OW 7.849793 0.628181 -5.995152 - OW 13.994325 -4.426637 3.572824 - OW -2.281307 -1.474247 13.998026 - OW -4.946921 -7.370290 -3.351418 - OW -8.746343 -9.821416 1.907528 - OW 10.382295 -6.195287 5.273026 - OW 2.616056 11.913074 -9.165861 - OW -14.002679 2.883795 -8.257268 - OW 7.961522 11.913063 -11.959657 - OW -4.787991 -6.893126 0.476643 - OW -2.611936 -12.869332 6.378264 - OW 13.029103 -6.056959 -13.998998 - OW -4.407334 -2.194999 -3.568501 - OW 11.513179 9.623801 -2.508129 - OW -8.269262 -7.892037 -13.403617 - OW -4.970844 3.354407 9.468988 - OW -5.372271 10.617279 -10.706022 - OW -1.622388 7.319039 12.768293 - OW 11.885462 -3.235256 -9.924598 - OW -8.266705 -2.264832 1.658502 - OW -5.253484 9.731276 -0.403921 - OW -12.607780 4.635893 -1.088712 - OW 13.515721 -11.156456 -4.102193 - OW -10.466775 -10.432927 7.965268 - OW -9.207114 7.143753 4.163594 - OW 5.961325 1.299245 6.664630 - OW -5.902941 13.407087 -4.380523 - OW -6.074721 0.748387 -12.599750 - OW 13.777183 -5.438772 10.369659 - OW -12.075928 7.799177 -7.992452 - OW -0.055981 -11.438602 10.759057 - OW 2.663239 -10.936612 9.559387 - OW 7.558240 -13.999971 12.138905 - OW -1.871394 2.561964 -5.630914 - OW -12.196832 -12.220496 9.137100 - OW 4.234069 -2.413200 13.999285 - OW 13.999676 7.006377 -7.608679 - OW 7.590448 5.226324 -3.344355 - OW -0.153098 5.061249 8.508902 - OW 13.981596 9.684998 4.491065 - OW -7.553710 -3.355664 5.789696 - OW 13.728206 -2.065151 -5.712719 - OW 4.857276 11.336982 -11.047700 - OW -0.973693 -9.585182 12.612187 - OW 3.846996 -11.939271 4.548360 - OW -0.404830 11.281240 6.851853 - OW -13.081242 12.288609 2.595113 - OW 13.136706 5.561403 -13.998741 - OW 1.911186 2.299186 -12.009117 - OW -7.195577 -6.976201 -5.299771 - OW 5.870064 -11.282885 -9.971276 - OW -5.633981 8.452908 4.455279 - OW 8.991048 -2.573175 -7.911399 - OW -10.978209 -1.133653 -11.320642 - OW -13.028980 -4.572247 6.526645 - OW -11.916202 6.703233 4.334316 - OW 3.573667 6.353047 8.225506 - OW -12.050997 4.450930 -7.134920 - OW 0.957895 -3.518908 -10.803105 - OW -13.920213 -10.600014 -7.734417 - OW 13.995643 0.606674 6.762347 - OW -11.075273 0.590448 6.225712 - OW 5.275710 -9.971316 -3.892260 - OW -11.527104 0.245516 11.861492 - OW -1.747353 -4.627752 1.775315 - OW 13.440927 -7.239370 -7.859647 - OW 5.734642 0.582466 -1.372705 - OW 0.665369 9.291919 -13.444192 - OW -5.758073 -8.210381 -7.593076 - OW -1.997570 11.697927 -0.661254 - OW -3.135579 10.046901 -5.121617 - OW 11.791809 -5.933214 7.596812 - OW 7.815492 1.001428 -9.412914 - OW -13.535245 -11.141362 0.465505 diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz deleted file mode 100644 index 3ed22d1fad..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz +++ /dev/null @@ -1,4 +0,0 @@ -1 - - OW 0.000000 0.000000 0.000000 - diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol deleted file mode 100644 index 9c640263d9..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol +++ /dev/null @@ -1,17 +0,0 @@ -tolerance 2.5 -filetype xyz -output system.xyz - -# Methanol -structure methanol.xyz - number 1 - center - fixed 0. 0. 0. 0. 0. 0. -end structure - -# ELBA Solvent -structure elba_water.xyz - number 1000 - inside box -14.0 -14.0 -14.0 14.0 14.0 14.0 -end structure - diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz deleted file mode 100644 index b06d93fa5f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz +++ /dev/null @@ -1,8 +0,0 @@ -6 - -O 0.70790 0.00000 0.00000 -C -0.70790 0.00000 0.00000 -H -1.07320 -0.76900 0.68520 -H -1.07310 -0.19470 -1.01130 -H -1.06320 0.97860 0.33120 -H 0.99360 -0.88040 -0.29800 diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt deleted file mode 100644 index ad8076d7fd..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt +++ /dev/null @@ -1,54 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh (& packmol?) to create 3 files: -# system.data system.in.init system.in.settings -# -# See "README_setup.sh" for instructions how to use moltemplate.sh -# Note: This input script file only covers equilibration of the system. -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -# (Groups "gElbaWater" and "gMethanol" are defined in "system.in.settings" -# Rename them to "gSolvent" and "gSolute") -group gSolvent union gElbaWater gElbaWater -group gSolute union gMethanol gMethanol - -# Randomize the direction of the solvent dipoles -set group gSolvent dipole/random 9876 0.541 - -velocity all create 298.0 9876 - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 2.0 - -fix 1 gSolute nve # integrate gSolute -fix 2 gSolvent nve/sphere update dipole # integrate gSolvent -fix 3 gSolute langevin 298.0 298.0 1000 9876 # thermostat gSolute -fix 4 gSolvent langevin 298.0 298.0 1000 9876 omega yes zero yes # thermostat gSolvent -fix 5 all press/berendsen iso 1.0 1.0 1000 modulus 21740 # barostat -fix 6 all momentum 500 linear 1 1 1 -fix 7 gSolute shake 1.0e-6 100 0 m 1.0 - -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z mux muy muz ix iy iz - -thermo_style custom step temp etotal pe epair press -thermo_modify norm yes flush yes -thermo 100 - -run 10000 diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README.txt deleted file mode 100644 index fe92ffeaf3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README.txt +++ /dev/null @@ -1,18 +0,0 @@ - -This example of the formation of a coarse-grained DOPC lipid-bilayer uses the -Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh. -It's probably a good idea to run the simulation for a few ns to allow the -lipids to reorient themselves. - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh - -------- CITE ----------------------------- -NOTE: We extracted the parameters in the MARTINI force field from the files -distributed with the "EMC" tool. If you use these .lt files, please also cite: -P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358. diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_remove_irrelevant_info.sh deleted file mode 100755 index 5957289da9..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,8 +0,0 @@ - -# Note: By default, the system.data and system.in.settings files contain -# extra information for atoms defined in OPLSAA which you are not using -# in this simulation. -# This is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, run this script: - -cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_run.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_run.sh deleted file mode 100755 index 65213b0963..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# --- Running LAMMPS --- -# -------- PREREQUISITES: -------- -# The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.min # minimization -lmp_mpi -i run.in.npt # simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_setup.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_visualize.txt deleted file mode 100644 index e8ad744015..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} - pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt deleted file mode 100644 index 00a4ed7e7c..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt +++ /dev/null @@ -1,39 +0,0 @@ -import "martini.lt" #(This file is located in moltemplate/force_fields/) - -DOPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.596 0.518 2.453 - $atom:PO4 $mol:. @atom:Qa -1.0 0.413 0.591 2.167 - $atom:GL1 $mol:. @atom:Na 0.0 0.525 0.626 1.829 - $atom:GL2 $mol:. @atom:Na 0.0 0.749 0.434 1.795 - $atom:C1A $mol:. @atom:C1 0.0 0.428 0.686 1.448 - $atom:D2A $mol:. @atom:C3 0.0 0.395 0.491 1.197 - $atom:C3A $mol:. @atom:C1 0.0 0.389 0.575 0.899 - $atom:C4A $mol:. @atom:C1 0.0 0.423 0.497 0.555 - $atom:C1B $mol:. @atom:C1 0.0 0.944 0.505 1.503 - $atom:D2B $mol:. @atom:C3 0.0 0.906 0.476 1.192 - $atom:C3B $mol:. @atom:C1 0.0 0.899 0.567 0.905 - $atom:C4B $mol:. @atom:C1 0.0 0.921 0.637 0.557 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:D2B - $bond:b12 $atom:D2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } -} -DOPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DOPC.move(-6.32333,-5.5025,-3.2) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt deleted file mode 100644 index 4e16407821..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt +++ /dev/null @@ -1,21 +0,0 @@ -import "martini.lt" #(This file is located in moltemplate/force_fields/) -import "water.lt" -import "DOPC.lt" - -lipids = new DOPC [12].move(8.333, 0, 0) - [12].move(0, 8.333, 0) - [2].rot(180, 1, 0, 0) - -waters = new MW [24].move(4.1667, 0, 0) - [24].move(0, 4.1667, 0) - [10].move(0, 0, 4.54) - -# Move the waters upwards so that they don't overlap with the lipids. - -waters[*][*][*].move(0, 0, 28.5) - -write_once("Data Boundary") { - 0.0 100 xlo xhi - 0.0 100 ylo yhi - -50 50 zlo zhi -} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt deleted file mode 100644 index 6513d83413..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt +++ /dev/null @@ -1,10 +0,0 @@ -import "martini.lt" - -#water molecules in MARTINI contain only one particle - -MW inherits MARTINI { - #AtomID MolID AtomType Charge x y z - write("Data Atoms") { - $atom $mol @atom:P4 0 0 0 0 - } -} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt deleted file mode 100644 index c61369a225..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt +++ /dev/null @@ -1,8 +0,0 @@ -You can use packmol to create a file containing the atomic coordinates -for a system of coarse-grained lipids mixed with water using this command: - -If it takes too long for packmol to run, try lowering the tolerance. -(tolerance 2.0 should work) - -packmol < mix_lipids+water.inp - diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz deleted file mode 100644 index 7caffdc159..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz +++ /dev/null @@ -1,14 +0,0 @@ -12 - DOPC -Q0 0.596 0.518 2.453 -Qa 0.413 0.591 2.167 -Na 0.525 0.626 1.829 -Na 0.749 0.434 1.795 -C1 0.428 0.686 1.448 -C3 0.395 0.491 1.197 -C1 0.389 0.575 0.899 -C1 0.423 0.497 0.555 -C1 0.944 0.505 1.503 -C3 0.906 0.476 1.192 -C1 0.899 0.567 0.905 -C1 0.921 0.637 0.557 diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp deleted file mode 100644 index 9e1388a137..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp +++ /dev/null @@ -1,35 +0,0 @@ -# -# A mixture of coarse-grained (martini) DPPC (lipid) and water. -# - -# All the atoms from diferent molecules will be separated at least 3.0 -# Anstroms at the solution. - -tolerance 3.0 # minimal distance between atoms in different molecules - # (you should also consider changing the "discale" - # parameter. I think discale=1.0 by default.) - -seed 12345 # seed for random number generator - -# The file type of input and output files is XYZ - -filetype xyz - -# The name of the output file - -output system.xyz - -# DPPC (lipid) molecules and water molecules will be put in a box -# defined by the minimum coordinates x, y and z = 0 0 0. and maximum -# coordinates 100 100 100. (Box size: 100x100x100) - -structure dopc.xyz - number 300 - inside box 0.0 0.0 0.0 100.0 100.0 100.0 -end structure - -structure water.xyz - number 6000 - inside box 0.0 0.0 0.0 100.0 100.0 100.0 -end structure - diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz deleted file mode 100644 index 84fe1f74c2..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz +++ /dev/null @@ -1,3 +0,0 @@ -1 - water -W 0 0 0 diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min deleted file mode 100644 index 360ded2373..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min +++ /dev/null @@ -1,30 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -thermo 5 -thermo_style custom step temp pe etotal epair ebond eangle -dump 1 all custom 1000 traj_min.lammpstrj id mol type x y z ix iy iz -min_style sd -min_modify dmax 0.1 -minimize 1.0e-4 1.0e-6 100000 400000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt deleted file mode 100644 index 0967272ffe..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt +++ /dev/null @@ -1,80 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) -# 2) You must minimize the coordinates using by running lammps witn -# run.in.min -# - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -#read_data "system.data" -read_data "system_after_min.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -print "---------------------------------------------------------------------------" -print "I often use Langevin dynamics initially at high temperatures and small" -print "timesteps to relax the system. It seems more stable than Nose-Hoover." -print "(This is probably not necessary.)" -print "---------------------------------------------------------------------------" - -#(first, a short run at NVT conditions, to randomize the waters) - -fix fxlan all langevin 450.0 450.0 100 12345 # temp: 450 K -fix fxnve all nve -thermo 100 -thermo_style custom step temp pe press vol etotal epair ebond eangle -dump dmNPTall all custom 5000 traj_npt_step1.lammpstrj id mol type x y z ix iy iz - -timestep 1.0 # (safer to use a small timestep initially) -run 1000 -timestep 3.0 -run 1000 -timestep 10.0 -run 1000 -timestep 30.0 # (40.0 should be possible for lipid systems) -run 20000 - -unfix fxnve -fix fxnph all nph aniso 200.0 200.0 1000.0 couple xy drag 1.0 #pressure:200barr -timestep 1.0 # (safer to use a small timestep initially) -run 1000 -timestep 3.0 -run 1000 -timestep 10.0 -run 1000 -timestep 30.0 # (40.0 should be possible for lipid systems) -run 100000 - -unfix fxlan -unfix fxnph -undump dmNPTall - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" - -velocity all zero linear # <- eliminate drift due to non-zero total momentum - #fix 1 all momentum 1000 linear 1 1 1 # also works - -# temperature: 300 K, pressure: 1 barr -fix fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0 couple xy -thermo 100 -#thermo_modify flush yes -dump dmNPTall all custom 10000 traj_npt_step2.lammpstrj id mol type x y z ix iy iz - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt deleted file mode 100644 index 4653fefe67..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt +++ /dev/null @@ -1,48 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) -# 2) You must minimize the coordinates using by running lammps witn -# run.in.min -# 3) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier simulation - -#read_data "system.data" -#read_data "system_after_min.data" -read_data "system_after_npt.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -velocity all zero linear # <- eliminate drift due to non-zero total momentum - #fix 1 all momentum 1000 linear 1 1 1 # also works - -timestep 30.0 # (40.0 should be possible for lipid systems) -dump 1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 100 -thermo_style custom step temp pe etotal epair ebond eangle -#thermo_modify flush yes - -run 10000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt deleted file mode 100644 index 46e8bd572e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt +++ /dev/null @@ -1,67 +0,0 @@ -import "martini.lt" - -BOLA inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NC1 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO1 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - $atom:NC2 $mol:. @atom:Q0 1.0 1.000000 0.000000 6.000000 - $atom:PO2 $mol:. @atom:Qa -1.0 1.000000 0.000000 5.000000 - $atom:GL3 $mol:. @atom:Na 0.0 1.000000 0.000000 4.000000 - $atom:GL4 $mol:. @atom:Na 0.0 1.000000 1.000000 4.000000 - $atom:C1C $mol:. @atom:C1 0.0 1.000000 -1.000000 4.000000 - $atom:C2C $mol:. @atom:C1 0.0 1.000000 -1.000000 3.000000 - $atom:C3C $mol:. @atom:C1 0.0 1.000000 -1.000000 2.000000 - $atom:C4C $mol:. @atom:C1 0.0 1.000000 -1.000000 1.000000 - $atom:C1D $mol:. @atom:C1 0.0 1.000000 1.000000 3.000000 - $atom:C2D $mol:. @atom:C1 0.0 1.000000 1.000000 2.000000 - $atom:C3D $mol:. @atom:C1 0.0 1.000000 1.000000 1.000000 - $atom:C4D $mol:. @atom:C1 0.0 1.000000 1.000000 0.000000 - - } - - write('Data Bond List') { - $bond:b1 $atom:NC1 $atom:PO1 - $bond:b2 $atom:PO1 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b7 $atom:C3A $atom:C4A - $bond:b8 $atom:GL2 $atom:C1B - $bond:b9 $atom:C1B $atom:C2B - $bond:b10 $atom:C2B $atom:C3B - $bond:b11 $atom:C3B $atom:C4B - $bond:b12 $atom:NC2 $atom:PO2 - $bond:b13 $atom:PO2 $atom:GL3 - $bond:b14 $atom:GL3 $atom:GL4 - $bond:b15 $atom:GL3 $atom:C1C - $bond:b16 $atom:C1C $atom:C2C - $bond:b17 $atom:C2C $atom:C3C - $bond:b18 $atom:C3C $atom:C4C - $bond:b19 $atom:GL4 $atom:C1D - $bond:b20 $atom:C1D $atom:C2D - $bond:b21 $atom:C2D $atom:C3D - $bond:b22 $atom:C3D $atom:C4D - $bond:b23 $atom:C4A $atom:C4C - $bond:b24 $atom:C4B $atom:C4D - } - -} -BOLA.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -BOLA.move(-5,-0.833333,2.35).rot(-45.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt deleted file mode 100644 index 8d4fbc3ac7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt +++ /dev/null @@ -1,66 +0,0 @@ -import "martini.lt" - -BOLB inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NC1 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO1 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - $atom:NC2 $mol:. @atom:Q0 1.0 1.000000 0.000000 6.000000 - $atom:PO2 $mol:. @atom:Qa -1.0 1.000000 0.000000 5.000000 - $atom:GL3 $mol:. @atom:Na 0.0 1.000000 0.000000 4.000000 - $atom:GL4 $mol:. @atom:Na 0.0 1.000000 1.000000 4.000000 - $atom:C1C $mol:. @atom:C1 0.0 1.000000 -1.000000 4.000000 - $atom:C2C $mol:. @atom:C1 0.0 1.000000 -1.000000 3.000000 - $atom:C3C $mol:. @atom:C1 0.0 1.000000 -1.000000 2.000000 - $atom:C4C $mol:. @atom:C1 0.0 1.000000 -1.000000 1.000000 - $atom:C1D $mol:. @atom:C1 0.0 1.000000 1.000000 3.000000 - $atom:C2D $mol:. @atom:C1 0.0 1.000000 1.000000 2.000000 - $atom:C3D $mol:. @atom:C1 0.0 1.000000 1.000000 1.000000 - $atom:C4D $mol:. @atom:C1 0.0 1.000000 1.000000 0.000000 - - } - - write('Data Bond List') { - $bond:b1 $atom:NC1 $atom:PO1 - $bond:b2 $atom:PO1 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b7 $atom:C3A $atom:C4A - $bond:b8 $atom:GL2 $atom:C1B - $bond:b9 $atom:C1B $atom:C2B - $bond:b10 $atom:C2B $atom:C3B - $bond:b11 $atom:C3B $atom:C4B - $bond:b12 $atom:NC2 $atom:PO2 - $bond:b13 $atom:PO2 $atom:GL3 - $bond:b14 $atom:GL3 $atom:GL4 - $bond:b15 $atom:GL3 $atom:C1C - $bond:b16 $atom:C1C $atom:C2C - $bond:b17 $atom:C2C $atom:C3C - $bond:b18 $atom:C3C $atom:C4C - $bond:b19 $atom:GL4 $atom:C1D - $bond:b20 $atom:C1D $atom:C2D - $bond:b21 $atom:C2D $atom:C3D - $bond:b22 $atom:C3D $atom:C4D - $bond:b23 $atom:C4A $atom:C4C - } - -} -BOLB.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -BOLB.move(-2.35,-0.391667,2.35).rot(-45.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt deleted file mode 100644 index d5f7370756..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt +++ /dev/null @@ -1,44 +0,0 @@ -import "martini.lt" - -DAPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.566 0.559 2.614 - $atom:PO4 $mol:. @atom:Qa -1.0 0.464 0.444 2.297 - $atom:GL1 $mol:. @atom:Na 0.0 0.486 0.539 1.967 - $atom:GL2 $mol:. @atom:Na 0.0 0.766 0.678 1.938 - $atom:D1A $mol:. @atom:C4 0.0 0.360 0.508 1.627 - $atom:D2A $mol:. @atom:C4 0.0 0.446 0.509 1.339 - $atom:D3A $mol:. @atom:C4 0.0 0.422 0.485 1.047 - $atom:D4A $mol:. @atom:C4 0.0 0.474 0.570 0.752 - $atom:C5A $mol:. @atom:C1 0.0 0.390 0.478 0.404 - $atom:D1B $mol:. @atom:C4 0.0 0.917 0.470 1.666 - $atom:D2B $mol:. @atom:C4 0.0 0.937 0.498 1.346 - $atom:D3B $mol:. @atom:C4 0.0 0.920 0.584 1.055 - $atom:D4B $mol:. @atom:C4 0.0 0.975 0.647 0.749 - $atom:C5B $mol:. @atom:C1 0.0 0.898 0.557 0.399 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:D1A - $bond:b5 $atom:D1A $atom:D2A - $bond:b6 $atom:D2A $atom:D3A - $bond:b7 $atom:D3A $atom:D4A - $bond:b8 $atom:D4A $atom:C5A - $bond:b9 $atom:GL2 $atom:D1B - $bond:b10 $atom:D1B $atom:D2B - $bond:b11 $atom:D2B $atom:D3B - $bond:b12 $atom:D3B $atom:D4B - $bond:b13 $atom:D4B $atom:C5B - } - -} -DAPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DAPC.move(-6.44357,-5.37571,-1.64) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt deleted file mode 100644 index 75b77b17e8..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "martini.lt" - -DHPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:GL2 $atom:C1B - $bond:b7 $atom:C1B $atom:C2B - } - -} -DHPC.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DHPC.move(-0,-0.5875,-7.65).rot(-30.0,0,0,1) \ No newline at end of file diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt deleted file mode 100644 index a27af13a44..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt +++ /dev/null @@ -1,33 +0,0 @@ -import "martini.lt" - -DHPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NH3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:GL2 $atom:C1B - $bond:b7 $atom:C1B $atom:C2B - } - -} -DHPE.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DHPE.move(-0,-0.5875,-7.15).rot(-30.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt deleted file mode 100644 index be3f261416..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "martini.lt" - -DLPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.556 0.486 2.340 - $atom:PO4 $mol:. @atom:Qa -1.0 0.522 0.626 2.022 - $atom:GL1 $mol:. @atom:Na 0.0 0.484 0.520 1.678 - $atom:GL2 $mol:. @atom:Na 0.0 0.793 0.572 1.640 - $atom:C1A $mol:. @atom:C1 0.0 0.415 0.488 1.322 - $atom:C2A $mol:. @atom:C1 0.0 0.388 0.510 1.025 - $atom:C3A $mol:. @atom:C1 0.0 0.395 0.529 0.684 - $atom:C1B $mol:. @atom:C1 0.0 0.959 0.570 1.354 - $atom:C2B $mol:. @atom:C1 0.0 0.885 0.638 1.043 - $atom:C3B $mol:. @atom:C1 0.0 0.911 0.531 0.691 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:GL2 $atom:C1B - $bond:b10 $atom:C1B $atom:C2B - $bond:b11 $atom:C2B $atom:C3B - } - -} -DLPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DLPC.move(-6.308,-5.47,-4.49) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt deleted file mode 100644 index 08ce4b1d64..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "martini.lt" - -DLPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.523 0.508 2.312 - $atom:PO4 $mol:. @atom:Qa -1.0 0.457 0.463 2.011 - $atom:GL1 $mol:. @atom:Na 0.0 0.535 0.471 1.678 - $atom:GL2 $mol:. @atom:Na 0.0 0.755 0.669 1.650 - $atom:C1A $mol:. @atom:C1 0.0 0.393 0.605 1.310 - $atom:C2A $mol:. @atom:C1 0.0 0.413 0.565 1.032 - $atom:C3A $mol:. @atom:C1 0.0 0.436 0.548 0.704 - $atom:C1B $mol:. @atom:C1 0.0 0.933 0.534 1.346 - $atom:C2B $mol:. @atom:C1 0.0 0.917 0.629 1.043 - $atom:C3B $mol:. @atom:C1 0.0 0.945 0.494 0.714 - } - - write('Data Bond List') { - $bond:b1 $atom:NH3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:GL2 $atom:C1B - $bond:b10 $atom:C1B $atom:C2B - $bond:b11 $atom:C2B $atom:C3B - } - -} -DLPE.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DLPE.move(-6.307,-5.486,-4.69) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt deleted file mode 100644 index fdc5af63c1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt +++ /dev/null @@ -1,39 +0,0 @@ -import "martini.lt" - -DOPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.596 0.518 2.453 - $atom:PO4 $mol:. @atom:Qa -1.0 0.413 0.591 2.167 - $atom:GL1 $mol:. @atom:Na 0.0 0.525 0.626 1.829 - $atom:GL2 $mol:. @atom:Na 0.0 0.749 0.434 1.795 - $atom:C1A $mol:. @atom:C1 0.0 0.428 0.686 1.448 - $atom:D2A $mol:. @atom:C3 0.0 0.395 0.491 1.197 - $atom:C3A $mol:. @atom:C1 0.0 0.389 0.575 0.899 - $atom:C4A $mol:. @atom:C1 0.0 0.423 0.497 0.555 - $atom:C1B $mol:. @atom:C1 0.0 0.944 0.505 1.503 - $atom:D2B $mol:. @atom:C3 0.0 0.906 0.476 1.192 - $atom:C3B $mol:. @atom:C1 0.0 0.899 0.567 0.905 - $atom:C4B $mol:. @atom:C1 0.0 0.921 0.637 0.557 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:D2B - $bond:b12 $atom:D2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } -} -DOPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DOPC.move(-6.32333,-5.5025,-3.2) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt deleted file mode 100644 index 1c30e3271c..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "martini.lt" - -DOPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.551 0.470 2.458 - $atom:PO4 $mol:. @atom:Qa -1.0 0.546 0.626 2.182 - $atom:GL1 $mol:. @atom:Na 0.0 0.528 0.592 1.831 - $atom:GL2 $mol:. @atom:Na 0.0 0.808 0.524 1.774 - $atom:C1A $mol:. @atom:C1 0.0 0.397 0.568 1.465 - $atom:D2A $mol:. @atom:C3 0.0 0.436 0.417 1.187 - $atom:C3A $mol:. @atom:C1 0.0 0.438 0.544 0.903 - $atom:C4A $mol:. @atom:C1 0.0 0.452 0.543 0.554 - $atom:C1B $mol:. @atom:C1 0.0 0.955 0.563 1.486 - $atom:D2B $mol:. @atom:C3 0.0 0.889 0.663 1.193 - $atom:C3B $mol:. @atom:C1 0.0 0.951 0.528 0.911 - $atom:C4B $mol:. @atom:C1 0.0 0.963 0.530 0.556 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:D2B - $bond:b12 $atom:D2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -DOPE.scale(10) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt deleted file mode 100644 index bee0ae972b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -DOPG inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:GL0 $mol:. @atom:P4 0.0 0.510 0.547 2.484 - $atom:PO4 $mol:. @atom:Qa -1.0 0.557 0.450 2.156 - $atom:GL1 $mol:. @atom:Na 0.0 0.475 0.603 1.834 - $atom:GL2 $mol:. @atom:Na 0.0 0.774 0.662 1.768 - $atom:C1A $mol:. @atom:C1 0.0 0.337 0.509 1.478 - $atom:D2A $mol:. @atom:C3 0.0 0.482 0.634 1.190 - $atom:C3A $mol:. @atom:C1 0.0 0.401 0.486 0.902 - $atom:C4A $mol:. @atom:C1 0.0 0.468 0.569 0.543 - $atom:C1B $mol:. @atom:C1 0.0 0.893 0.507 1.499 - $atom:D2B $mol:. @atom:C3 0.0 0.985 0.539 1.202 - $atom:C3B $mol:. @atom:C1 0.0 0.905 0.527 0.896 - $atom:C4B $mol:. @atom:C1 0.0 0.980 0.627 0.549 - } - - write('Data Bond List') { - $bond:b1 $atom:GL0 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:D2B - $bond:b12 $atom:D2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -DOPG.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DOPG.move(-6.4725,-5.55,-3.08) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt deleted file mode 100644 index 9230037369..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -DOPS inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:CNO $mol:. @atom:P5 0.0 0.529 0.555 2.503 - $atom:PO4 $mol:. @atom:Qa -1.0 0.488 0.431 2.145 - $atom:GL1 $mol:. @atom:Na 0.0 0.540 0.568 1.828 - $atom:GL2 $mol:. @atom:Na 0.0 0.855 0.628 1.813 - $atom:C1A $mol:. @atom:C1 0.0 0.411 0.565 1.495 - $atom:D2A $mol:. @atom:C3 0.0 0.370 0.690 1.155 - $atom:C3A $mol:. @atom:C1 0.0 0.451 0.410 0.923 - $atom:C4A $mol:. @atom:C1 0.0 0.477 0.460 0.523 - $atom:C1B $mol:. @atom:C1 0.0 0.951 0.445 1.499 - $atom:D2B $mol:. @atom:C3 0.0 0.858 0.501 1.182 - $atom:C3B $mol:. @atom:C1 0.0 0.905 0.701 0.911 - $atom:C4B $mol:. @atom:C1 0.0 0.960 0.639 0.524 - } - - write('Data Bond List') { - $bond:b1 $atom:CNO $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:D2B - $bond:b12 $atom:D2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -DOPS.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DOPS.move(-6.49583,-5.49417,-2.88) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt deleted file mode 100644 index 0f7641dd5e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -DPPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.485 0.515 2.472 - $atom:PO4 $mol:. @atom:Qa -1.0 0.589 0.568 2.201 - $atom:GL1 $mol:. @atom:Na 0.0 0.509 0.536 1.838 - $atom:GL2 $mol:. @atom:Na 0.0 0.772 0.531 1.760 - $atom:C1A $mol:. @atom:C1 0.0 0.396 0.476 1.453 - $atom:C2A $mol:. @atom:C1 0.0 0.446 0.522 1.174 - $atom:C3A $mol:. @atom:C1 0.0 0.421 0.596 0.897 - $atom:C4A $mol:. @atom:C1 0.0 0.434 0.607 0.553 - $atom:C1B $mol:. @atom:C1 0.0 0.922 0.644 1.490 - $atom:C2B $mol:. @atom:C1 0.0 0.943 0.481 1.201 - $atom:C3B $mol:. @atom:C1 0.0 0.926 0.607 0.904 - $atom:C4B $mol:. @atom:C1 0.0 0.936 0.514 0.557 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b12 $atom:C3B $atom:C4B - } - -} -DPPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DPPC.move(-6.4825,-5.4975,-3.18) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt deleted file mode 100644 index ee31133566..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -DPPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.661 0.516 2.470 - $atom:PO4 $mol:. @atom:Qa -1.0 0.366 0.541 2.169 - $atom:GL1 $mol:. @atom:Na 0.0 0.474 0.578 1.822 - $atom:GL2 $mol:. @atom:Na 0.0 0.782 0.642 1.834 - $atom:C1A $mol:. @atom:C1 0.0 0.359 0.556 1.498 - $atom:C2A $mol:. @atom:C1 0.0 0.419 0.532 1.179 - $atom:C3A $mol:. @atom:C1 0.0 0.471 0.476 0.877 - $atom:C4A $mol:. @atom:C1 0.0 0.461 0.629 0.523 - $atom:C1B $mol:. @atom:C1 0.0 0.916 0.482 1.520 - $atom:C2B $mol:. @atom:C1 0.0 0.911 0.555 1.202 - $atom:C3B $mol:. @atom:C1 0.0 0.977 0.547 0.890 - $atom:C4B $mol:. @atom:C1 0.0 0.953 0.463 0.517 - } - - write('Data Bond List') { - $bond:b1 $atom:NH3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -DPPE.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DPPE.move(-6.45833,-5.43083,-2.82) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt deleted file mode 100644 index d68a266506..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt +++ /dev/null @@ -1,45 +0,0 @@ -import "martini.lt" - -DSPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:C5A $mol:. @atom:C1 0.0 0.000000 -1.000000 0.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - $atom:C5B $mol:. @atom:C1 0.0 0.000000 1.000000 -1.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:C4A $atom:C5A - $bond:b11 $atom:GL2 $atom:C1B - $bond:b12 $atom:C1B $atom:C2B - $bond:b13 $atom:C2B $atom:C3B - $bond:b14 $atom:C3B $atom:C4B - $bond:b15 $atom:C4B $atom:C5B - } - -} -DSPC.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DSPC.move(-0,-0.335714,7.05).rot(-30.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt deleted file mode 100644 index 2e10ed6629..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -DSPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:C5A $mol:. @atom:C1 0.0 0.000000 -1.000000 0.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - $atom:C5B $mol:. @atom:C1 0.0 0.000000 1.000000 -1.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NH3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:C4A $atom:C5A - $bond:b11 $atom:GL2 $atom:C1B - $bond:b12 $atom:C1B $atom:C2B - $bond:b13 $atom:C2B $atom:C3B - $bond:b14 $atom:C3B $atom:C4B - $bond:b15 $atom:C4B $atom:C5B - } - -} -DSPE.scale(4.7) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt deleted file mode 100644 index 89144c3d23..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt +++ /dev/null @@ -1,41 +0,0 @@ -import "martini.lt" - -DUPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 - $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:E2A $mol:. @atom:C41 0.0 0.000000 -1.000000 3.000000 - $atom:D3A $mol:. @atom:C4 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 - $atom:F2B $mol:. @atom:C42 0.0 0.000000 1.000000 2.000000 - $atom:D3B $mol:. @atom:C4 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:E2A - $bond:b6 $atom:E2A $atom:D3A - $bond:b9 $atom:D3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:F2B - $bond:b12 $atom:F2B $atom:D3B - $bond:b13 $atom:D3B $atom:C4B - } - -} -DUPC.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -DUPC.move(-0,-0.391667,2.35) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt deleted file mode 100644 index 2fef27f876..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -POPC inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.561 0.534 2.457 - $atom:PO4 $mol:. @atom:Qa -1.0 0.435 0.553 2.166 - $atom:GL1 $mol:. @atom:Na 0.0 0.478 0.512 1.813 - $atom:GL2 $mol:. @atom:Na 0.0 0.778 0.470 1.805 - $atom:C1A $mol:. @atom:C1 0.0 0.415 0.469 1.422 - $atom:D2A $mol:. @atom:C3 0.0 0.451 0.703 1.201 - $atom:C3A $mol:. @atom:C1 0.0 0.412 0.577 0.903 - $atom:C4A $mol:. @atom:C1 0.0 0.415 0.606 0.559 - $atom:C1B $mol:. @atom:C1 0.0 0.938 0.611 1.512 - $atom:C2B $mol:. @atom:C1 0.0 0.919 0.457 1.196 - $atom:C3B $mol:. @atom:C1 0.0 0.924 0.591 0.907 - $atom:C4B $mol:. @atom:C1 0.0 0.927 0.557 0.559 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -POPC.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -POPC.move(-6.3775,-5.53333,-3.24) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt deleted file mode 100644 index 4781cbf04a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "martini.lt" - -POPE inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:NH3 $mol:. @atom:Qd 1.0 0.641 0.577 2.464 - $atom:PO4 $mol:. @atom:Qa -1.0 0.418 0.543 2.154 - $atom:GL1 $mol:. @atom:Na 0.0 0.500 0.593 1.818 - $atom:GL2 $mol:. @atom:Na 0.0 0.804 0.535 1.822 - $atom:C1A $mol:. @atom:C1 0.0 0.377 0.595 1.479 - $atom:D2A $mol:. @atom:C3 0.0 0.495 0.498 1.182 - $atom:C3A $mol:. @atom:C1 0.0 0.418 0.660 0.899 - $atom:C4A $mol:. @atom:C1 0.0 0.448 0.518 0.542 - $atom:C1B $mol:. @atom:C1 0.0 0.925 0.442 1.498 - $atom:C2B $mol:. @atom:C1 0.0 0.985 0.564 1.204 - $atom:C3B $mol:. @atom:C1 0.0 0.907 0.473 0.900 - $atom:C4B $mol:. @atom:C1 0.0 0.968 0.530 0.537 - } - - write('Data Bond List') { - $bond:b1 $atom:NH3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -POPE.scale(10) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt deleted file mode 100644 index a6f47af165..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -POPG inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:GL0 $mol:. @atom:P4 0.0 0.601 0.560 2.480 - $atom:PO4 $mol:. @atom:Qa -1.0 0.501 0.608 2.161 - $atom:GL1 $mol:. @atom:Na 0.0 0.534 0.516 1.827 - $atom:GL2 $mol:. @atom:Na 0.0 0.813 0.629 1.783 - $atom:C1A $mol:. @atom:C1 0.0 0.381 0.522 1.477 - $atom:D2A $mol:. @atom:C3 0.0 0.502 0.645 1.187 - $atom:C3A $mol:. @atom:C1 0.0 0.442 0.489 0.901 - $atom:C4A $mol:. @atom:C1 0.0 0.397 0.635 0.555 - $atom:C1B $mol:. @atom:C1 0.0 0.948 0.614 1.482 - $atom:C2B $mol:. @atom:C1 0.0 0.968 0.454 1.207 - $atom:C3B $mol:. @atom:C1 0.0 0.958 0.520 0.898 - $atom:C4B $mol:. @atom:C1 0.0 0.896 0.515 0.542 - } - - write('Data Bond List') { - $bond:b1 $atom:GL0 $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -POPG.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -POPG.move(-6.6175,-5.58917,-3.07) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt deleted file mode 100644 index 158f19db80..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "martini.lt" - -POPS inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:CNO $mol:. @atom:P5 0.0 0.612 0.590 2.506 - $atom:PO4 $mol:. @atom:Qa -1.0 0.497 0.582 2.177 - $atom:GL1 $mol:. @atom:Na 0.0 0.517 0.589 1.823 - $atom:GL2 $mol:. @atom:Na 0.0 0.843 0.573 1.782 - $atom:C1A $mol:. @atom:C1 0.0 0.383 0.633 1.484 - $atom:D2A $mol:. @atom:C3 0.0 0.419 0.429 1.206 - $atom:C3A $mol:. @atom:C1 0.0 0.440 0.530 0.892 - $atom:C4A $mol:. @atom:C1 0.0 0.441 0.611 0.527 - $atom:C1B $mol:. @atom:C1 0.0 0.937 0.511 1.490 - $atom:C2B $mol:. @atom:C1 0.0 0.917 0.474 1.186 - $atom:C3B $mol:. @atom:C1 0.0 0.938 0.627 0.897 - $atom:C4B $mol:. @atom:C1 0.0 0.947 0.502 0.530 - } - - write('Data Bond List') { - $bond:b1 $atom:CNO $atom:PO4 - $bond:b2 $atom:PO4 $atom:GL1 - $bond:b3 $atom:GL1 $atom:GL2 - $bond:b4 $atom:GL1 $atom:C1A - $bond:b5 $atom:C1A $atom:D2A - $bond:b6 $atom:D2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:GL2 $atom:C1B - $bond:b11 $atom:C1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -POPS.scale(10) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -POPS.move(-6.57583,-5.5425,-2.92) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt deleted file mode 100644 index 09a5ff8781..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt +++ /dev/null @@ -1,41 +0,0 @@ -import "martini.lt" - -PPCS inherits MARTINI { - - # atomID molID atomTyle charge X Y Z - # (guessing the coordinates, and scaling them manually) - write('Data Atoms') { - $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 - $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 - $atom:CNO $mol:. @atom:P5 0.0 0.000000 0.000000 4.000000 - $atom:CN1 $mol:. @atom:P1 0.0 0.000000 1.000000 4.000000 - $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 - $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 - $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 - $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 - $atom:D1B $mol:. @atom:C3 0.0 0.000000 1.000000 3.000000 - $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 - $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 - $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 - } - - write('Data Bond List') { - $bond:b1 $atom:NC3 $atom:PO4 - $bond:b2 $atom:PO4 $atom:CNO - $bond:b3 $atom:CNO $atom:CN1 - $bond:b4 $atom:CNO $atom:C1A - $bond:b5 $atom:C1A $atom:C2A - $bond:b6 $atom:C2A $atom:C3A - $bond:b9 $atom:C3A $atom:C4A - $bond:b10 $atom:CN1 $atom:D1B - $bond:b11 $atom:D1B $atom:C2B - $bond:b12 $atom:C2B $atom:C3B - $bond:b13 $atom:C3B $atom:C4B - } - -} -PPCS.scale(4.7) - -# Optional: Move the molecule to a convenient location for buildling a bilayer: -# Center the molecule in the X,Y directions and set the min Z value. -PPCS.move(-0,-0.391667,2.35).rot(-30.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt deleted file mode 100644 index c498fbe4d5..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt +++ /dev/null @@ -1,74 +0,0 @@ -This directory contains many .LT files molecules -which have been parameterized with the MARTINI force field -and converted into moltemplate format. - -------- CITE ----------------------------- -NOTE: We extracted the parameters in the MARTINI force field from the files -distributed with the "EMC" tool. If you use these .lt files, please also cite: -P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358. ---------------------------------------------- -THESE FILES HAVE NOT BEEN CAREFULLY TESTED. PLEASE REPORT BROKEN EXAMPLES TO: -jewett.aij -at- gmail.com, or report issues at github.com/jewettaij/moltemplate ---------------------------------------------- -PLEASE SHARE ANY NEW EXAMPLES YOU CREATE WITH THE COMMUNITY, either by emailing: -jewett.aij -at- gmail.com, or a pull request at github.com/jewettaij/moltemplate ---------------------------------------------- - -How to use these files: - -Look at the "DOPC_bilayer_preformed" example. -In particular, look at the "moltemplate_files/system.lt" file. - -This example contains only one kind of lipid, but you can create a mixture -by replacing the "lipids = new DPPC" command with a command like: -lipids = new random([DPPC, DSPC], [195,195], 1234) - ------ comments ----- - -Several of the examples in the "MARTINI_examples" directory are limited to -only one kind of lipid. In these examples, the force field parameters were -hard coded inside the definition of the lipid molecule -(specifically, the DPPC.lt file). -This makes the examples slightly easier to read and understand because -everything is contained in the same file, but not useful for general use. - -This directory, on the other hand, contains more general .LT files useful -for building multi-component membranes with multiple types of lipids and -sterols. Because most of these molecules share many of the the same atom -types and force field parameters, all of this information has been saved -in a separate file, "martini.lt", which is located in the -"moltemplate/force_fields" subdirectory (distributed with moltemplate). - -The conversion to MOLTEMPLATE (.LT) format was done by -David Stelter and Saeed Momeni Bashusqeh, converting the -EMC files distributed by Pieter J. in 't Veld. - ---- Generalizing to other Lipids --- - -More Lipids and Sterols can be downloaded at: -http://cgmartini.nl/index.php/force-field-parameters/lipids -(http://cgmartini.nl) -in gromacs .itp and .GRO formats and converted into moltemplate format. - -For inspiration how this should be done, download the DPPC molecule files from -http://cgmartini.nl/index.php/force-field-parameters/lipids2/351-lipid.html?dir=PC&lipid=DOPC -and compare these files with the DOPC.lt file in this directory. - -We copied the coordinates from the DOPC.gro file into the DOPC.lt file, -and (attempted to) make sure that the atom types matched the atom types -in the "martini.lt" file (which should also match the names in the .ITP files). - ---- Generalizing to other kinds of molecules (eg. amino acids --- - -The "martini.lt" file currently only contains the definitions of atoms -used to simulate lipids and sterols. -To simulate other molecules such as proteins using the MARTINI force field, -you will need to create a more comprehensive "martini.lt" file which includes -these new particle types. One way to do that is to download the .PRM files -(EMC format) for the molecule types you are interested in, and include them -in the list of .PRM files when you run the "emcprm2lt.py" conversion script. - -For more details how this can be done, go to the "force_field" subdirectory -and look for the "martini.lt" file. Additional .PRM files are located in -the "martini" subdirectory in that folder. - diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt deleted file mode 100644 index 6513d83413..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt +++ /dev/null @@ -1,10 +0,0 @@ -import "martini.lt" - -#water molecules in MARTINI contain only one particle - -MW inherits MARTINI { - #AtomID MolID AtomType Charge x y z - write("Data Atoms") { - $atom $mol @atom:P4 0 0 0 0 - } -} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt deleted file mode 100644 index f9a4fe3f68..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt +++ /dev/null @@ -1,15 +0,0 @@ - -This example of the formation of a coarse-grained DPPC lipid-bilayer uses the -Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh. -In this example, the initial coordinates are generated by PACKMOL. -If you prefer, there is also an example of a Martini DPPC bilayer -which has been preassembled using moltemplate commands. -(That example does not require PACKMOL.) - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh deleted file mode 100755 index 905a9f7b0e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# --- Running LAMMPS --- -# -------- PREREQUISITES: -------- -# The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.min # minimization -lmp_mpi -i run.in.npt # simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh deleted file mode 100755 index 964f151f4e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ - -# Create the coordinates of the atoms using PACKMOL -cd packmol_files - - packmol < mix_lipids+water.inp - mv -f system.xyz ../moltemplate_files/ - -cd .. - - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -xyz system.xyz system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt deleted file mode 100644 index e8ad744015..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} - pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg deleted file mode 100644 index cc85e79ff1..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=0_after_minimization_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=0_after_minimization_LR.jpg deleted file mode 100644 index 3fa786295c..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=0_after_minimization_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=13ns_450K_NVT_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=13ns_450K_NVT_LR.jpg deleted file mode 100644 index b0df1a0aaa..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=13ns_450K_NVT_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=26ns_300K_NPT_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=26ns_300K_NPT_LR.jpg deleted file mode 100644 index e38e81006a..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=26ns_300K_NPT_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=6ns_300K_NPT_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=6ns_300K_NPT_LR.jpg deleted file mode 100644 index e1ef3f6fba..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/t=6ns_300K_NPT_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/water_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/water_martini_LR.jpg deleted file mode 100644 index a43675a5aa..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/water_martini_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/lipid.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/lipid.lt deleted file mode 100644 index 2ffc3887aa..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/lipid.lt +++ /dev/null @@ -1,78 +0,0 @@ -DPPC { - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid cosine/squared - dihedral_style none - improper_style none - pair_style hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12 - special_bonds lj/coul 0 1 1 - dielectric 15 - neigh_modify every 10 - } - - write("Data Atoms") { - $atom:1 $mol:. @atom:Q0 1.0 9.09 9.83 0.75 - $atom:2 $mol:. @atom:Qa -1.0 5.68 7.31 0.00 - $atom:3 $mol:. @atom:Na 0.0 5.50 5.61 3.28 - $atom:4 $mol:. @atom:Na 0.0 6.65 2.22 3.04 - $atom:5 $mol:. @atom:C1 0.0 5.15 7.65 7.06 - $atom:6 $mol:. @atom:C1 0.0 7.91 7.17 10.54 - $atom:7 $mol:. @atom:C1 0.0 9.24 8.25 14.96 - $atom:8 $mol:. @atom:C1 0.0 12.19 11.75 16.38 - $atom:9 $mol:. @atom:C1 0.0 5.52 1.61 7.40 - $atom:10 $mol:. @atom:C1 0.0 6.53 2.26 12.25 - $atom:11 $mol:. @atom:C1 0.0 3.51 1.81 16.01 - $atom:12 $mol:. @atom:C1 0.0 0.00 0.00 18.19 - } - write("Data Bonds") { - $bond:b1 @bond:Bo $atom:1 $atom:2 - $bond:b2 @bond:Bo $atom:2 $atom:3 - $bond:b3 @bond:Short $atom:3 $atom:4 - $bond:b4 @bond:Bo $atom:3 $atom:5 - $bond:b5 @bond:Bo $atom:5 $atom:6 - $bond:b6 @bond:Bo $atom:6 $atom:7 - $bond:b7 @bond:Bo $atom:7 $atom:8 - $bond:b8 @bond:Bo $atom:4 $atom:9 - $bond:b9 @bond:Bo $atom:9 $atom:10 - $bond:b10 @bond:Bo $atom:10 $atom:11 - $bond:b11 @bond:Bo $atom:11 $atom:12 - } - write("Data Angles") { - $angle:a1 @angle:An1 $atom:1 $atom:2 $atom:3 - $angle:a2 @angle:An2 $atom:2 $atom:3 $atom:5 - $angle:a3 @angle:An2 $atom:2 $atom:3 $atom:4 - $angle:a4 @angle:An2 $atom:4 $atom:3 $atom:5 - $angle:a5 @angle:An1 $atom:3 $atom:4 $atom:9 - $angle:a6 @angle:An1 $atom:3 $atom:5 $atom:6 - $angle:a7 @angle:An1 $atom:5 $atom:6 $atom:7 - $angle:a8 @angle:An1 $atom:6 $atom:7 $atom:8 - $angle:a9 @angle:An1 $atom:4 $atom:9 $atom:10 - $angle:a10 @angle:An1 $atom:9 $atom:10 $atom:11 - $angle:a11 @angle:An1 $atom:10 $atom:11 $atom:12 - } - write_once("Data Masses") { - @atom:Q0 72.0 - @atom:Qa 72.0 - @atom:Na 72.0 - @atom:C1 72.0 - } - write_once("In Settings") { - pair_coeff @atom:Q0 @atom:Q0 lj/gromacs/coul/gromacs 0.8365200764818 4.7 - pair_coeff @atom:Q0 @atom:Qa lj/gromacs/coul/gromacs 1.0755258126195 4.7 - pair_coeff @atom:Q0 @atom:Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 - pair_coeff @atom:Q0 @atom:C1 lj/gromacs/coul/gromacs 0.4780114722753 6.2 - pair_coeff @atom:Qa @atom:Qa lj/gromacs/coul/gromacs 1.1950286806883 4.7 - pair_coeff @atom:Qa @atom:Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 - pair_coeff @atom:Qa @atom:C1 lj/gromacs/coul/gromacs 0.4780114722753 6.2 - pair_coeff @atom:Na @atom:Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 - pair_coeff @atom:Na @atom:C1 lj/gromacs/coul/gromacs 0.6453154875717 4.7 - pair_coeff @atom:C1 @atom:C1 lj/gromacs/coul/gromacs 0.8365200764818 4.7 - bond_coeff @bond:Bo harmonic 1.4937858508604 4.7 - bond_coeff @bond:Short harmonic 1.4937858508604 3.7 - angle_coeff @angle:An1 cosine/squared 2.9875717017208 180 - angle_coeff @angle:An2 cosine/squared 2.9875717017208 120 - } -} #DPPC diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/system.lt deleted file mode 100644 index 1879e6845f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/system.lt +++ /dev/null @@ -1,24 +0,0 @@ -import "water.lt" -import "lipid.lt" - -# The lipids and water must be listed instantiated in the same order -# they appear in the packmol_files/mix_lipids+water.inp file: - -lipids = new DPPC[300] - -waters = new MW[6000] - - -write_once("Data Boundary") { - 0 100.0 xlo xhi - 0 100.0 ylo yhi - 0 100.0 zlo zhi -} - - -write_once("In Settings") { -pair_coeff @atom:MW/P4 @atom:DPPC/Q0 lj/gromacs/coul/gromacs 1.3384321223709 4.7 -pair_coeff @atom:MW/P4 @atom:DPPC/Qa lj/gromacs/coul/gromacs 1.3384321223709 4.7 -pair_coeff @atom:MW/P4 @atom:DPPC/Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 -pair_coeff @atom:MW/P4 @atom:DPPC/C1 lj/gromacs/coul/gromacs 0.4780114722753 4.7 -} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/water.lt deleted file mode 100644 index c58c897082..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/moltemplate_files/water.lt +++ /dev/null @@ -1,17 +0,0 @@ -MW { - write_once("In Init") { - units real - atom_style full - pair_style hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12 - } - - write("Data Atoms") { - $atom:1 $mol:. @atom:P4 0 0 0 0 - } - write_once("Data Masses") { - @atom:P4 72.0 - } - write_once("In Settings") { - pair_coeff @atom:P4 @atom:P4 lj/gromacs/coul/gromacs 1.1950286806883 4.7 - } -} #MW diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/README.txt deleted file mode 100644 index c61369a225..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/README.txt +++ /dev/null @@ -1,8 +0,0 @@ -You can use packmol to create a file containing the atomic coordinates -for a system of coarse-grained lipids mixed with water using this command: - -If it takes too long for packmol to run, try lowering the tolerance. -(tolerance 2.0 should work) - -packmol < mix_lipids+water.inp - diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/lipid.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/lipid.xyz deleted file mode 100644 index 673f5e8afe..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/lipid.xyz +++ /dev/null @@ -1,14 +0,0 @@ -12 - DPPC -Q0 9.09 9.83 0.75 -Qa 5.68 7.31 0.00 -Na 5.50 5.61 3.28 -Na 6.65 2.22 3.04 -C1 5.15 7.65 7.06 -C1 7.91 7.17 10.54 -C1 9.24 8.25 14.96 -C1 12.19 11.75 16.38 -C1 5.52 1.61 7.40 -C1 6.53 2.26 12.25 -C1 3.51 1.81 16.01 -C1 0.00 0.00 18.19 diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/mix_lipids+water.inp b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/mix_lipids+water.inp deleted file mode 100644 index 6273cea506..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/mix_lipids+water.inp +++ /dev/null @@ -1,35 +0,0 @@ -# -# A mixture of coarse-grained (martini) DPPC (lipid) and water. -# - -# All the atoms from diferent molecules will be separated at least 3.0 -# Anstroms at the solution. - -tolerance 3.0 # minimal distance between atoms in different molecules - # (you should also consider changing the "discale" - # parameter. I think discale=1.0 by default.) - -seed 12345 # seed for random number generator - -# The file type of input and output files is XYZ - -filetype xyz - -# The name of the output file - -output system.xyz - -# DPPC (lipid) molecules and water molecules will be put in a box -# defined by the minimum coordinates x, y and z = 0 0 0. and maximum -# coordinates 100 100 100. (Box size: 100x100x100) - -structure lipid.xyz - number 300 - inside box 0.0 0.0 0.0 100.0 100.0 100.0 -end structure - -structure water.xyz - number 6000 - inside box 0.0 0.0 0.0 100.0 100.0 100.0 -end structure - diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/water.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/water.xyz deleted file mode 100644 index 84fe1f74c2..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/packmol_files/water.xyz +++ /dev/null @@ -1,3 +0,0 @@ -1 - water -W 0 0 0 diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.min b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.min deleted file mode 100644 index b08497f633..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.min +++ /dev/null @@ -1,32 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -thermo 5 -dump 1 all custom 100 traj_equib0_min.lammpstrj id mol type x y z ix iy iz -min_style sd -min_modify dmax 0.01 -minimize 1.0e-4 1.0e-6 100000 400000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.npt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.npt deleted file mode 100644 index a6a6143b3a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.npt +++ /dev/null @@ -1,116 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# 2) You must minimize the coordinates using by running lammps using: -# lmp_mpi -i run.in.min (the name of your binary "lmp_mpi" may vary) -# - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -#read_data "system.data" -read_data "system_after_min.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -print "---------------------------------------------------------------------------" -print "I often use Langevin dynamics initially at high temperatures and small" -print "timesteps to relax the system. It seems more stable than Nose-Hoover." -print "(This is probably not necessary.)" -print "---------------------------------------------------------------------------" -print " Note: Turning off 1-3 interactions during equilibration. (Turn them on later)" -print "---------------------------------------------------------------------------" -special_bonds lj/coul 0 0 1 - -fix fxlan all langevin 450.0 450.0 100 123456 # temp: 450 K -fix fxnph all nph iso 170.0 170.0 10000.0 # pressure: 170 barr -thermo 100 -dump dmAll all custom 2000 traj_equib1_npt.lammpstrj id mol type x y z ix iy iz - -timestep 1.0 # (safer to use a small timestep initially) -run 1000 -timestep 2.0 -run 1000 -timestep 5.0 -run 1000 -timestep 10.0 -run 2000 -timestep 20.0 -run 5000 -timestep 30.0 # (40.0 should be possible for lipid systems) - -run 50000 - -unfix fxlan -unfix fxnph -undump dmAll - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" - -velocity all zero linear # <- eliminate drift due to non-zero total momentum - #fix 1 all momentum 1000 linear 1 1 1 # also works -thermo 100 -#thermo_modify flush yes - -# temperature: 300 K, pressure: 1 barr -fix fxnpt all npt temp 300.0 300.0 3000.0 iso 1.0 1.0 30000.0 drag 1.0 -dump dmAll all custom 5000 traj_equib2_npt.lammpstrj id mol type x y z ix iy iz - -run 50000 -unfix fxnpt -undump dmAll - - -# Pressure was equilibrated at 300K, but I initially run the simulation at -# higher temperatures temporarily to speed up the proces of bilayer formation. -# (Note: The boiling point of Martini-water is -# I have to keep the volume constant (NVT) to prevent the water from boiling. -dump dmAll all custom 10000 traj_equib3_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 450.0 450.0 1000.0 tchain 1 - -run 1000000 -unfix fxnvt -undump dmAll - - -print "---------------------------------------------------------------------------" -print " Note: Turning ON 1-3 interactions again." -print "---------------------------------------------------------------------------" -special_bonds lj/coul 0 1 1 - -dump dmAll all custom 100 traj_equib4_min.lammpstrj id mol type x y z ix iy iz -minimize 1.0e-4 1.0e-6 100000 400000 -undump dmAll - - -# Hopefully a bilayer has formed at this point. -# (If not, run the equilibration simulation for longer.) -# Now I lower the temperature back to 300K. -# I should probably re-equilibrate the solvent pressure and surface tension -# (Simulation under NPT conditions using "anisotropic" boundaries.) -# (so that the surface tension in the plane is allowed to relax independently -# of the water volume, perpendicular to the plane.) I do that now: -# temperature: 300 K, pressure: 1 barr -fix fxnpt all npt temp 300.0 300.0 30000.0 couple xy aniso 1.0 1.0 1000.0 drag 1.0 -dump dmAll all custom 10000 traj_equib5_npt.lammpstrj id mol type x y z ix iy iz - -timestep 30.0 -run 100000 -unfix fxnpt -undump dmAll - - -write_data system_after_npt.data - diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.nvt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.nvt deleted file mode 100644 index cd33289198..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/run.in.nvt +++ /dev/null @@ -1,50 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# 2) You must minimize the coordinates using by running lammps: -# lmp_mpi -i run.in.min (the name of your binary "lmp_mpi" may vary) -# 3) You must equilibrate the system beforehand using "run.in.npt". -# lmp_mpi -i run.in.npt -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier simulation - -#read_data "system.data" -#read_data "system_after_min.data" -read_data "system_after_npt.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -velocity all zero linear # <- eliminate drift due to non-zero total momentum - #fix 1 all momentum 1000 linear 1 1 1 # also works -timestep 30.0 # (40.0 should be possible for lipid systems) -thermo 100 -#thermo_modify flush yes - - - -# Continue the simulation at constant volume (NVT) at 300K. -dump dmAll all custom 10000 traj_nvt_300K.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 3000.0 tchain 1 - -run 10000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README.txt deleted file mode 100644 index 8f875b400d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README.txt +++ /dev/null @@ -1,13 +0,0 @@ - -This example of the formation of a coarse-grained DPPC lipid-bilayer uses the -Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh. -It's probably a good idea to run the simulation for a few ns to allow the -lipids to reorient themselves. - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_run.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_run.sh deleted file mode 100755 index 65213b0963..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# --- Running LAMMPS --- -# -------- PREREQUISITES: -------- -# The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.min # minimization -lmp_mpi -i run.in.npt # simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_setup.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_visualize.txt deleted file mode 100644 index e8ad744015..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} - pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg deleted file mode 100644 index cc85e79ff1..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/t=0_bilayer_preformed_GL_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/t=0_bilayer_preformed_GL_LR.jpg deleted file mode 100644 index 8f092c926c..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/t=0_bilayer_preformed_GL_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/t=4ns_bilayer_preformed_GL_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/t=4ns_bilayer_preformed_GL_LR.jpg deleted file mode 100644 index 9d5b6b5942..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/t=4ns_bilayer_preformed_GL_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/water_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/water_martini_LR.jpg deleted file mode 100644 index a43675a5aa..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/water_martini_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/lipid.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/lipid.lt deleted file mode 100644 index 402dbae49c..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/lipid.lt +++ /dev/null @@ -1,78 +0,0 @@ -DPPC { - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid cosine/squared - dihedral_style none - improper_style none - pair_style hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12 - special_bonds lj/coul 0 1 1 - dielectric 15 - neigh_modify every 10 - } - - write("Data Atoms") { - $atom:1 $mol:. @atom:Q0 1.0 2.67583 4.37417 19.25 - $atom:2 $mol:. @atom:Qa -1.0 -0.73417 1.85417 20.00 - $atom:3 $mol:. @atom:Na 0.0 -0.91417 0.15417 16.72 - $atom:4 $mol:. @atom:Na 0.0 0.23583 -3.23583 16.96 - $atom:5 $mol:. @atom:C1 0.0 -1.26417 2.19417 12.94 - $atom:6 $mol:. @atom:C1 0.0 1.49583 1.71417 9.46 - $atom:7 $mol:. @atom:C1 0.0 2.82583 2.79417 5.04 - $atom:8 $mol:. @atom:C1 0.0 5.77583 6.29417 3.62 - $atom:9 $mol:. @atom:C1 0.0 -0.89417 -3.84583 12.6 - $atom:10 $mol:. @atom:C1 0.0 0.11583 -3.19583 7.75 - $atom:11 $mol:. @atom:C1 0.0 -2.90417 -3.64583 3.99 - $atom:12 $mol:. @atom:C1 0.0 -6.41417 -5.45583 1.81 - } - write("Data Bonds") { - $bond:b1 @bond:Bo $atom:1 $atom:2 - $bond:b2 @bond:Bo $atom:2 $atom:3 - $bond:b3 @bond:Short $atom:3 $atom:4 - $bond:b4 @bond:Bo $atom:3 $atom:5 - $bond:b5 @bond:Bo $atom:5 $atom:6 - $bond:b6 @bond:Bo $atom:6 $atom:7 - $bond:b7 @bond:Bo $atom:7 $atom:8 - $bond:b8 @bond:Bo $atom:4 $atom:9 - $bond:b9 @bond:Bo $atom:9 $atom:10 - $bond:b10 @bond:Bo $atom:10 $atom:11 - $bond:b11 @bond:Bo $atom:11 $atom:12 - } - write("Data Angles") { - $angle:a1 @angle:An1 $atom:1 $atom:2 $atom:3 - $angle:a2 @angle:An2 $atom:2 $atom:3 $atom:5 - $angle:a3 @angle:An2 $atom:2 $atom:3 $atom:4 - $angle:a4 @angle:An2 $atom:4 $atom:3 $atom:5 - $angle:a5 @angle:An1 $atom:3 $atom:4 $atom:9 - $angle:a6 @angle:An1 $atom:3 $atom:5 $atom:6 - $angle:a7 @angle:An1 $atom:5 $atom:6 $atom:7 - $angle:a8 @angle:An1 $atom:6 $atom:7 $atom:8 - $angle:a9 @angle:An1 $atom:4 $atom:9 $atom:10 - $angle:a10 @angle:An1 $atom:9 $atom:10 $atom:11 - $angle:a11 @angle:An1 $atom:10 $atom:11 $atom:12 - } - write_once("Data Masses") { - @atom:Q0 72.0 - @atom:Qa 72.0 - @atom:Na 72.0 - @atom:C1 72.0 - } - write_once("In Settings") { - pair_coeff @atom:Q0 @atom:Q0 lj/gromacs/coul/gromacs 0.8365200764818 4.7 - pair_coeff @atom:Q0 @atom:Qa lj/gromacs/coul/gromacs 1.0755258126195 4.7 - pair_coeff @atom:Q0 @atom:Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 - pair_coeff @atom:Q0 @atom:C1 lj/gromacs/coul/gromacs 0.4780114722753 6.2 - pair_coeff @atom:Qa @atom:Qa lj/gromacs/coul/gromacs 1.1950286806883 4.7 - pair_coeff @atom:Qa @atom:Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 - pair_coeff @atom:Qa @atom:C1 lj/gromacs/coul/gromacs 0.4780114722753 6.2 - pair_coeff @atom:Na @atom:Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 - pair_coeff @atom:Na @atom:C1 lj/gromacs/coul/gromacs 0.6453154875717 4.7 - pair_coeff @atom:C1 @atom:C1 lj/gromacs/coul/gromacs 0.8365200764818 4.7 - bond_coeff @bond:Bo harmonic 1.4937858508604 4.7 - bond_coeff @bond:Short harmonic 1.4937858508604 3.7 - angle_coeff @angle:An1 cosine/squared 2.9875717017208 180 - angle_coeff @angle:An2 cosine/squared 2.9875717017208 120 - } -} #DPPC diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/system.lt deleted file mode 100644 index d42749daf9..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/system.lt +++ /dev/null @@ -1,27 +0,0 @@ -import "water.lt" -import "lipid.lt" - -write_once("Data Boundary") { - 0.0 100.0 xlo xhi - 0.0 100.0 ylo yhi - -50.0 50.0 zlo zhi -} - -lipids = new DPPC [13].move(7.6923, 0, 0) - [13].move(0, 7.6923, 0) - [2].rot(180, 1, 0, 0) - -waters = new MW [25].move(4.0, 0, 0) - [25].move(0, 4.0, 0) - [13].move(0, 0, 4.23) - -# Move the waters upwards so that they don't overlap with the lipids. - -waters[*][*][*].move(0, 0, 22.4) - -write_once("In Settings") { -pair_coeff @atom:MW/P4 @atom:DPPC/Q0 lj/gromacs/coul/gromacs 1.3384321223709 4.7 -pair_coeff @atom:MW/P4 @atom:DPPC/Qa lj/gromacs/coul/gromacs 1.3384321223709 4.7 -pair_coeff @atom:MW/P4 @atom:DPPC/Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 -pair_coeff @atom:MW/P4 @atom:DPPC/C1 lj/gromacs/coul/gromacs 0.4780114722753 4.7 -} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/water.lt deleted file mode 100644 index 49ce589b95..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/moltemplate_files/water.lt +++ /dev/null @@ -1,17 +0,0 @@ -MW { - write_once("In Init") { - units real - atom_style full - pair_style hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12 - } - - write("Data Atoms") { - $atom:1 $mol:. @atom:P4 0 0 0 0 - } - write_once("Data Masses") { - @atom:P4 72.0 - } - write_once("In Settings") { - pair_coeff @atom:P4 @atom:P4 lj/gromacs/coul/gromacs 1.1950286806883 4.7 - } -} #MW diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.min b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.min deleted file mode 100644 index 6a17d20734..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.min +++ /dev/null @@ -1,33 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -thermo 5 -dump 1 all custom 100 traj_min.lammpstrj id mol type x y z ix iy iz -min_style fire -min_modify dmax 0.01 -minimize 1.0e-4 1.0e-6 100000 400000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.npt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.npt deleted file mode 100644 index 1a995edcc6..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.npt +++ /dev/null @@ -1,66 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) -# 2) You must minimize the coordinates using by running lammps witn -# run.in.min -# - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -#read_data "system.data" -read_data "system_after_min.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -print "---------------------------------------------------------------------------" -print "I often use Langevin dynamics initially at high temperatures and small" -print "timesteps to relax the system. It seems more stable than Nose-Hoover." -print "(This is probably not necessary.)" -print "---------------------------------------------------------------------------" - -fix fxlan all langevin 450.0 450.0 100 12345 # temp: 450 K -fix fxnph all nph aniso 100.0 100.0 1000.0 couple xy drag 1.0 #pressure:100barr -thermo 100 -dump dmNPTall all custom 5000 traj_npt_step1.lammpstrj id mol type x y z ix iy iz - -timestep 1.0 # (safer to use a small timestep initially) -run 1000 -timestep 3.0 -run 1000 -timestep 10.0 -run 1000 -timestep 30.0 # (40.0 should be possible for lipid systems) -run 100000 - -unfix fxlan -unfix fxnph -undump dmNPTall - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" - -velocity all zero linear # <- eliminate drift due to non-zero total momentum - #fix 1 all momentum 1000 linear 1 1 1 # also works - -# temperature: 300 K, pressure: 1 barr -fix fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0 couple xy -thermo 100 -#thermo_modify flush yes -dump dmNPTall all custom 10000 traj_npt_step2.lammpstrj id mol type x y z ix iy iz - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.nvt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.nvt deleted file mode 100644 index 14b0cb5fa2..0000000000 --- a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/run.in.nvt +++ /dev/null @@ -1,47 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) -# 2) You must minimize the coordinates using by running lammps witn -# run.in.min -# 3) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier simulation - -#read_data "system.data" -#read_data "system_after_min.data" -read_data "system_after_npt.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - -velocity all zero linear # <- eliminate drift due to non-zero total momentum - #fix 1 all momentum 1000 linear 1 1 1 # also works - -timestep 30.0 # (40.0 should be possible for lipid systems) -dump 1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 100 -#thermo_modify flush yes - -run 10000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README.txt deleted file mode 100644 index eca0a1b7f4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README.txt +++ /dev/null @@ -1,17 +0,0 @@ - -This directory contains an example of a couarse-grained (vaguely protein-like) -heteropolymer consisting of 14 residues, each of which has 2 atoms -(one backbone atom, one residue atom.) - -There are two types of residues, H and P. -The R-atom for the H residue are attracted to eachother. -All other atoms are repulsive. - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_run.sh deleted file mode 100755 index 8bf8e27648..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_run.sh +++ /dev/null @@ -1,20 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_visualize.txt deleted file mode 100644 index 90b102a080..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/README_visualize.txt +++ /dev/null @@ -1,86 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_H.png b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_H.png deleted file mode 100644 index efd7022e7f..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_H.png and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_P.png b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_P.png deleted file mode 100644 index 70dd7ce601..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_P.png and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/polymer_LR.png b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/polymer_LR.png deleted file mode 100644 index b239cef972..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/polymer_LR.png and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/trajectory.png b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/trajectory.png deleted file mode 100644 index dc4d6ccdfd..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/trajectory.png and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.sh deleted file mode 100755 index bcc5947b1f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.sh +++ /dev/null @@ -1,6 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): -moltemplate.sh system.lt - -# This will generate various files with names ending in *.in* and *.data. - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.txt deleted file mode 100644 index d06b4356c2..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/README.txt +++ /dev/null @@ -1,26 +0,0 @@ -# In this example, we define two types of molecules: "H" and "P", -# both containing two atoms, whose ids (names) are "ca" and "r", -# and whose atom-types vary. -# -# "H" molecules: "P" molecules: -# ("hydrophobic") ("polar"/"hydrophilic") -# -# @HR @PR -# | | -# @CA @CA -# -# Eventually, we will connect multiple "H" and "P" molecules -# together to form a polymer, as shown below: -# -# @HR @HR -# | | -# _@CA_ _@CA_ -# ... -.@CA-' `-@CA-' ` ... -# | | -# @PR @PR -# -# The "H" and "P" molecules both share the same type of -# backbone atom ("CA"), but have their own custom "r" -# sidechain atoms with different properties: -# The "HR" atoms belonging to "H" molecules are attracted to each other. -# The "PR" atoms in "P" molecules are not. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt deleted file mode 100644 index e177c136e3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt +++ /dev/null @@ -1,146 +0,0 @@ -# Define a "ForceField" object. -# A force field in moltemplate is any object containing mostly pair_coeff, -# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type", -# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges") -# information. Later, when we define molecules (such as "H" and "P"), we can -# borrow these atom types, bond-rules and force field parameters. This way, -# bonds and angular interactions are generated automatically according to -# atom (and bond) type. -# (You can also assign charge by atom type. However in this example I assigned -# charge to each atom manually (not by type). The OPLSAA examples in the -# "all_atoms" directory demonstrate how to assign charge by atom type.) - - - -HPForceField { - - # LAMMPS supports a large number of "styles" (ie. equations for calculating - # forces between particles). At some point, we must eventually select the - # formulas we want to use. This can be done anywhere, but we might as - # well specify that now. Later on we will specify the parameters - # which go into these equations. - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style charmm - pair_style lj/cut 11.0 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style lj/cut/coul/debye 0.1 11.0 - # or (for short distances, below a couple nm) - #pair_style lj/charmm/coul/charmm/implicit 9.0 11.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 - } - - - # There are 3 atom types: - - write_once("Data Masses") { - @atom:CA 13.0 - @atom:HR 50.0 - @atom:PR 50.0 - } - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * ( (sig_ij/r)^12 - (sig_ij/r)^6 ) - # (for details see http://lammps.sandia.gov/doc/pair_lj.html) - # - # Hydrophobic side-chain (R) atoms are attractive (large epsilon parameter). - # Polar side-chains and backbone atoms are not attractive (small epsilon). - # - # i j eps sig - # - write_once("In Settings") { - pair_coeff @atom:CA @atom:CA 0.10 2.0 - pair_coeff @atom:HR @atom:HR 2.50 3.6 - pair_coeff @atom:PR @atom:PR 0.10 3.6 - } - - # (By default, interactions between different AtomTypes use "arithmetic"rules: - # eps_ij=sqrt(eps_ii*eps_ij) and sig_ij=0.5*(sig_ii+sig_jj) - # Look for the line containing "pair_modify mix arithmetic" below...) - - # Optional: Assign bond types @bond:Backbone or @bond:Sidechain - # according to atom type. (This can be overridden.) - - write_once("Data Bonds By Type") { - @bond:Backbone @atom:CA @atom:CA - @bond:Sidechain @atom:CA @atom:HR - @bond:Sidechain @atom:CA @atom:PR - } - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html) - # - # The corresponding command is: - # - # bond_coeff bondType k r0 - # - - write_once("In Settings") { - bond_coeff @bond:Sidechain 30.0 3.4 - bond_coeff @bond:Backbone 30.0 3.7 - } - - - # Rules for determining 3 and 4-body bonded interactions by type - - # angle-type atomType1 atomType2 atomType3 - - write_once("Data Angles By Type") { - @angle:Backbone @atom:CA @atom:CA @atom:CA - @angle:Sidechain @atom:CA @atom:CA @atom:*R # Note: "*R" <--> "HR" or "PR" - } - - # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 - - write_once("Data Dihedrals By Type") { - @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA - @dihedral:RCCR @atom:*R @atom:CA @atom:CA @atom:*R #"*R" <--> "HR" or "PR" - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) - # - # The corresponding command is: - # - # angle_coeff angleType k theta0 - - write_once("In Settings") { - angle_coeff @angle:Backbone 30.00 114 - angle_coeff @angle:Sidechain 30.00 123 - } - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html) - # - # The corresponding command is - # dihedral_coeff dihedralType K n d w (ignore "w") - - write_once("In Settings") { - dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0 - dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0 - } # write_once("In Settings") - - -} # HPForceField - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt deleted file mode 100644 index 8a2bf4de8a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt +++ /dev/null @@ -1,22 +0,0 @@ -# Define the "H" monomer type ("H" <--> "hydrophobic") - -import "forcefield.lt" # defines "HPForceField" - -H inherits HPForceField { - - # atom-id(name) mol-id atom-type charge x y z - write("Data Atoms") { - $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 - $atom:r $mol:... @atom:HR 0.0 0.000 4.4000 0.0000000 - } - - write("Data Bond List") { - $bond:cr $atom:ca $atom:r - } - -} - - -# Note: The "..." in "$mol:..." tells moltemplate that this molecule may -# be a part of a larger molecule, and (if so) to use the larger -# molecule's id number as it's own. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt deleted file mode 100644 index 2e89e31f83..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt +++ /dev/null @@ -1,22 +0,0 @@ -# Define the "P" monomer type ("P" <--> "polar") - -import "forcefield.lt" # defines "HPForceField" - -P inherits HPForceField { - - # atom-id(name) mol-id atom-type charge x y z - write("Data Atoms") { - $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 - $atom:r $mol:... @atom:PR 0.0 0.000 4.4000 0.0000000 - } - - write("Data Bond List") { - $bond:cr $atom:ca $atom:r - } - -} - - -# Note: The "..." in "$mol:..." tells moltemplate that this molecule may -# be a part of a larger molecule, and (if so) to use the larger -# molecule's id number as it's own. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt deleted file mode 100644 index 0b07e14719..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt +++ /dev/null @@ -1,64 +0,0 @@ -import "monomer_H.lt" # defines the "H" molecular subunit -import "monomer_P.lt" # defines the "P" molecular subunit - - - -Polymer { - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - # (The "Data Atoms" in H and P must use "$mol:..." notation.) - - # This causes mon1,mon2,mon3,...,mon14 to share the same molecule counter - # because in the forcefield.lt file, the "..." in "$mol:..." preferentially - # looks for a counter of that type in a parent molecule or earlier ancestor. - - - # A polymer of alternating "H" and "P" monomers: - - mon1 = new P - mon2 = new P.rot(180.0, 1,0,0).move(3.2,0,0) - mon3 = new H.rot( 0.0, 1,0,0).move(6.4,0,0) - mon4 = new H.rot(180.0, 1,0,0).move(9.6,0,0) - mon5 = new H.rot( 0.0, 1,0,0).move(12.8,0,0) - mon6 = new H.rot(180.0, 1,0,0).move(16.0,0,0) - mon7 = new P.rot( 0.0, 1,0,0).move(19.2,0,0) - mon8 = new P.rot(180.0, 1,0,0).move(22.4,0,0) - mon9 = new P.rot( 0.0, 1,0,0).move(25.6,0,0) - mon10 = new H.rot(180.0, 1,0,0).move(28.8,0,0) - mon11 = new H.rot( 0.0, 1,0,0).move(32.0,0,0) - mon12 = new H.rot(180.0, 1,0,0).move(35.2,0,0) - mon13 = new P.rot( 0.0, 1,0,0).move(38.4,0,0) - mon14 = new P.rot(180.0, 1,0,0).move(41.6,0,0) - - - # Now, link the monomers together this way: - write("Data Bond List") { - $bond:backbone1 $atom:mon1/ca $atom:mon2/ca - $bond:backbone2 $atom:mon2/ca $atom:mon3/ca - $bond:backbone3 $atom:mon3/ca $atom:mon4/ca - $bond:backbone4 $atom:mon4/ca $atom:mon5/ca - $bond:backbone5 $atom:mon5/ca $atom:mon6/ca - $bond:backbone6 $atom:mon6/ca $atom:mon7/ca - $bond:backbone7 $atom:mon7/ca $atom:mon8/ca - $bond:backbone8 $atom:mon8/ca $atom:mon9/ca - $bond:backbone9 $atom:mon9/ca $atom:mon10/ca - $bond:backbone10 $atom:mon10/ca $atom:mon11/ca - $bond:backbone11 $atom:mon11/ca $atom:mon12/ca - $bond:backbone12 $atom:mon12/ca $atom:mon13/ca - $bond:backbone13 $atom:mon13/ca $atom:mon14/ca - } - - - # Use "Data Bonds" instead if you prefer to assign the bond types manually: - # write("Data Bonds") { - # $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca - # $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca - # : : : : - # } - -} # Polymer - - - -# Angle, dihedral and improper interactions between monomers will be generated -# automatically according to the instructions in the "forcefield.lt" file. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt deleted file mode 100644 index e3d8317aa0..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "polymer.lt" - - -# Specify the periodic boundary conditions: -write_once("Data Boundary") { - 0 180.0 xlo xhi - 0 180.0 ylo yhi - 0 180.0 zlo zhi -} - - -# Create 27 polymers (=3x3x3) in a rectangular grid - -polymers = new Polymer [3].move(60.0, 0, 0) - [3].move(0, 60.0, 0) - [3].move(0, 0, 60.0) - - - - - - - - -# ----- everything below is optional: ----- -# Shift some of the polymers in the Z direction by a distance of 20.0 - -polymers[1][*][*].move(0,0,20) - -# We applied this move command to all the -# polymers in the middle slab (with constant X). -# More examples of applying the "move" command: - -polymers[*][1][*].move(20,0,0) -polymers[*][*][1].move(0,20,0) - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt deleted file mode 100644 index e9fdbf41fd..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt +++ /dev/null @@ -1,32 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 2.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 300.0 300.0 5000.0 48279 -fix fxnve all nve - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 1000 # time interval for printing out "thermo" data - -run 40000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt deleted file mode 100644 index eca0a1b7f4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt +++ /dev/null @@ -1,17 +0,0 @@ - -This directory contains an example of a couarse-grained (vaguely protein-like) -heteropolymer consisting of 14 residues, each of which has 2 atoms -(one backbone atom, one residue atom.) - -There are two types of residues, H and P. -The R-atom for the H residue are attracted to eachother. -All other atoms are repulsive. - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh deleted file mode 100755 index 8bf8e27648..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh +++ /dev/null @@ -1,20 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt deleted file mode 100644 index 518df2c20a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt +++ /dev/null @@ -1,86 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.15 -0.05} - pbc box -shiftcenterrel {-0.05 -0.15 -0.05} -width 1.6 -style tubes - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg deleted file mode 100644 index 35af99387e..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_polymer_LR.jpg b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_polymer_LR.jpg deleted file mode 100644 index 76ded4f486..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_polymer_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_polymer_array3x3x3_LR.jpg b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_polymer_array3x3x3_LR.jpg deleted file mode 100644 index fbc31e6525..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_polymer_array3x3x3_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_t=4850000_LR.jpg b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_t=4850000_LR.jpg deleted file mode 100644 index 18ca16001c..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_t=4850000_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh deleted file mode 100755 index bcc5947b1f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh +++ /dev/null @@ -1,6 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): -moltemplate.sh system.lt - -# This will generate various files with names ending in *.in* and *.data. - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt deleted file mode 100644 index 3d9fdab320..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt +++ /dev/null @@ -1,19 +0,0 @@ -# In this example, we construct a large molecule ("Polymer") -# from multiple smaller molecular subunits ("Monomer"). -# The "Monomer" molecule contains two atoms (type "CA", and "R") -# -# "Monomer" -# -# @R -# | -# @CA -# -# Eventually, we will connect multiple "Monomer" molecular subunits -# together to form a polymer, as shown below: -# -# @R @R -# | | -# _@CA_ _@CA_ -# ... -.@CA-' `-@CA-' ` ... -# | | -# @R @R diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt deleted file mode 100644 index 8dfdf98a41..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt +++ /dev/null @@ -1,110 +0,0 @@ - -# Define a "ForceField" object. -# A force field in moltemplate is any object containing mostly pair_coeff, -# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type", -# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges") -# information. Later on when we define molecule objects, we can access all -# of the atom types and force field parameters here using "inherits ForceField". -# (See "monomer.lt" for example.) - - -ForceField { - - - # LAMMPS supports a large number of "styles" (ie. equations for calculating - # forces between particles). At some point, we must eventually select the - # formulas we want to use. This can be done anywhere, but we might as - # well specify that now. Later on we will specify the parameters - # which go into these equations. - - write_once("In Init") { - # -- Styles used in "ForceField" -- - # -- (Changing these styles will change the formulas above) -- - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style charmm - pair_style lj/cut 11.0 - } - - - # There are 2 atom types: "CA" and "R" - write_once("Data Masses") { - @atom:CA 13.0 - @atom:R 50.0 - } - - # ---- 2-body (non-bonded) interactions: ---- - # U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6) - # (for details see http://lammps.sandia.gov/doc/pair_lj.html) - # atom-type atom-type epsilon sigma - - write_once("In Settings") { - # Pairwise (non-bonded) interactions: - # atomType1 atomType2 epsilon sigma - pair_coeff @atom:CA @atom:CA 0.10 2.0 - pair_coeff @atom:R @atom:R 0.50 3.6 - # (Interactions between different atoms are determined by mixing rules.) - } - - # ---- 2-body (bonded) interactions: ---- - # - # Ubond(r) = k*(r-r0)^2 - # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html) - # - write_once("In Settings") { - # bond-type k r0 - bond_coeff @bond:Sidechain 15.0 3.4 - bond_coeff @bond:Backbone 15.0 3.7 - } - - # ---- 3-body angle (hinge) interactions: ---- - - # Rules for determining 3-body (angle) interactions by atom & bond type: - # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 - - write_once("Data Angles By Type") { - @angle:Backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* - @angle:Sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* - } - - # Force-field parameters for 3-body (angle) interactions: - # - # Uangle(theta) = k*(theta-theta0)^2 - # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) - # - write_once("In Settings") { - # angle-type k theta0 - angle_coeff @angle:Backbone 30.00 114 - angle_coeff @angle:Sidechain 30.00 132 - } - - # ---- 4-body dihedral interactions ---- - - # 4-body interactions in this example are listed by atomType - # Rules for determining 4-body (dihedral) interactions by atom & bond type: - write_once("Data Dihedrals By Type") { - # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3 - @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* - @dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:* - } - - # The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html) - # - # The corresponding command is - # dihedral_coeff dihedralType K n d w(ignored) - - write_once("In Settings") { - dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0 - dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0 - } - -} # "ForceField" - - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt deleted file mode 100644 index 286eb12ff4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "forcefield.lt" # contains force-field parameters - -Monomer inherits ForceField { - - write("Data Atoms") { - # atomId molId atomType charge x y z - $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 - $atom:r $mol:... @atom:R 0.0 0.000 4.4000 0.0000000 - } - write("Data Bonds") { - # bond-id bond-type atom-id1 atom-id2 - $bond:cr @bond:Sidechain $atom:ca $atom:r - } -} - - - -# NOTE: The "..." in "$mol:..." tells moltemplate that this molecule is part -# of a larger molecule, and to use the larger parent object's -# molecule id number as it's own. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt deleted file mode 100644 index 5ca8eb03e9..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt +++ /dev/null @@ -1,27 +0,0 @@ -import "monomer.lt" # <-- defines "Monomer" and "ForceField" - -Polymer inherits ForceField { - - # The next line is optional - create_var {$mol} # force all monomers to share the same molecule-ID - - # Now create some monomers - - mon1 = new Monomer - mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0) - mon3 = new Monomer.move(6.4,0,0) - mon4 = new Monomer.rot(180.0, 1,0,0).move(9.6,0,0) - mon5 = new Monomer.move(12.8,0,0) - mon6 = new Monomer.rot(180.0, 1,0,0).move(16.0,0,0) - mon7 = new Monomer.move(19.2,0,0) - - # Now, link the monomers together this way: - write("Data Bonds") { - $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca - $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca - $bond:backbone3 @bond:Backbone $atom:mon3/ca $atom:mon4/ca - $bond:backbone4 @bond:Backbone $atom:mon4/ca $atom:mon5/ca - $bond:backbone5 @bond:Backbone $atom:mon5/ca $atom:mon6/ca - $bond:backbone6 @bond:Backbone $atom:mon6/ca $atom:mon7/ca - } -} diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt deleted file mode 100644 index 480f8c0216..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -import "polymer.lt" - - -# Specify the periodic boundary conditions: -write_once("Data Boundary") { - 0 90.0 xlo xhi - 0 90.0 ylo yhi - 0 90.0 zlo zhi -} - -# Create 27 polymers in a rectangular grid - -polymers = new Polymer [3].move(0, 0, 30.0) - [3].move(0, 30.0, 0) - [3].move(30.0, 0, 0) - - - -# ------------ Optional: ------------ -# Now (for fun) shift some of the polymers -# in the x direction by a distance of 20.0 -# Suppose we want to move the middle slice -# (which has constant Z). We do that this way: -# polymers[1][*][*].move(20,0,0) -# more examples: -# polymers[*][1][*].move(0,0,20) -# polymers[*][*][1].move(0,20,0) - - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt deleted file mode 100644 index e9fdbf41fd..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt +++ /dev/null @@ -1,32 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 2.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 300.0 300.0 5000.0 48279 -fix fxnve all nve - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 1000 # time interval for printing out "thermo" data - -run 40000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt deleted file mode 100644 index 01f2353d2f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt +++ /dev/null @@ -1,14 +0,0 @@ - -This example demonstrates how to build a simple system -containing mobile and immobile atoms using moltemplate. -An immobile tube is constructed of Lennard Jones particles (see "system.lt") -interacting with a fluid composed of (similar sized) Lennard Jones particles. - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh deleted file mode 100755 index cb2307f525..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh +++ /dev/null @@ -1,23 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -# (But for a system of this small size, it should not be necessary.) -#mpirun -np 4 lmp_mpi -i run.in.nvt -#or -#mpirun -np 4 lmp_mpi -i run.in.npt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt deleted file mode 100644 index 3bb7f5ff47..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 -0.5 -0.5} - pbc box -shiftcenterrel {0.0 -0.5 -0.5} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=0steps.jpg b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=0steps.jpg deleted file mode 100644 index 8c5df6540c..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=0steps.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=3000steps.png b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=3000steps.png deleted file mode 100644 index f2f29ec4e8..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=3000steps.png and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/solvent_particle.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/solvent_particle.lt deleted file mode 100644 index ebf5eeaf0d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/solvent_particle.lt +++ /dev/null @@ -1,21 +0,0 @@ -# The two files "wall_particle.lt" and "solvent_particle.lt" -# define two very simple molecules containing one atom each. -# Both atoms have the same size (the have the same LJ sigma parameter). - -SolventParticle { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:s $mol:. @atom:s 0.0 0.0 0.0 0.0 - } - write_once("Data Masses") { - @atom:s 10.0 - } - write_once("In Settings") { - # i j epsilon sigma cutoff - pair_coeff @atom:s @atom:s 0.60 3.0 7.5 #<--attractive - group groupS type @atom:s #(Atoms of this type belong to the "S" group) - } - -} - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt deleted file mode 100644 index c68d8a650e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt +++ /dev/null @@ -1,53 +0,0 @@ -import "wall_particle.lt" - -# Create an immobile "wall" out of "WallParticle"s -# arranged in the shape of a tube with radius 9.6 - -tube = new WallParticle.move(0,9.6,0) [20].rot(18,3.0,0,0) - [20].move(3.0,0,0) - - -# Add some "SolventParticle"s to the center of the tube: - -import "solvent_particle.lt" -solvent = new SolventParticle [20].move(3.0,0,0) - [3].move(0,3.0,0) - [3].move(0,0,3.0) - -# These "solvent" particles currently occupy a rectangular region from -# 0 to 6.0 in the y and z directions. Center them all using .move(): - -solvent[*][*][*].move(0,-3.0,-3.0) - - -# Define the periodic boundary conditions for our system - -write_once("Data Boundary") { - 0.0 60.0 xlo xhi - -20.0 20.0 ylo yhi - -20.0 20.0 zlo zhi -} - - - - -# LAMMPS supports a large number of force-field styles. We must select -# which ones we need. This information belongs in the "In Init" section (and -# (you can specify it anywhere in your LT files, multiple times if you like). -# If different molecules use different force-field styles, you can use hybrid -# styles. (In this example the molecules share the same pair_style.) - -write_once("In Init") { - units real - atom_style full - pair_style lj/cut 9.0 - # If you have charged molecules immersed in a salty implicit - # solvent, you might try something like this this instead: - # pair_style lj/cut/coul/debye 0.1 9.0 - pair_modify mix arithmetic - dielectric 80.0 - special_bonds lj 0.0 0.0 0.0 -} - - - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt deleted file mode 100644 index 434a318655..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt +++ /dev/null @@ -1,21 +0,0 @@ -# The two files "wall_particle.lt" and "solvent_particle.lt" -# define two very simple molecules containing one atom each. -# Both atoms have the same size (the have the same LJ sigma parameter). - -WallParticle { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:w $mol:. @atom:w 0.0 0.0 0.0 0.0 - } - write_once("Data Masses") { - @atom:w 10.0 - } - write_once("In Settings") { - # i j epsilon sigma cutoff - pair_coeff @atom:w @atom:w 0.05 3.0 7.5 #<--repulsive (approximately) - group groupW type @atom:w #(Atoms of this type belong to the "W" group) - } - -} - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt deleted file mode 100644 index 16fdffb05a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt +++ /dev/null @@ -1,53 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details) - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# Use "neigh_modify" to turn off calculation of interactions between immobilized -# atoms. (Note: The "groupW" group was defined in the file "system.in.settings") -neigh_modify exclude group groupW groupW - -# -- Run Section -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal vol epair ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data - - -# Optional: Improve efficiency by omitting the calcuation of interactions -# between immobile atoms. (Note: This is not optional under NPT conditions.) -neigh_modify exclude group groupW groupW - -# Only the groupW atoms are immobile. -group mobile subtract all groupW - -# The next two lines recalculate the temperature -# using only the mobile degrees of freedom: - -compute tempMobile mobile temp - -# Integrate the equations of motion: -fix fMoveStuff mobile nvt temp 300.0 300.0 100.0 -fix_modify fMoveStuff temp tempMobile - - -run 100000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt deleted file mode 100644 index 8c6ca7947f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt +++ /dev/null @@ -1,19 +0,0 @@ -This is an example of how to build a polymer out of randomly-chosen monomers. -In this case, monomers will be chosen at random from two types -(denoted "2bead" and "3bead", although you can have as many types as you like). -You can also constrain the end-caps to be a particular type (eg "3bead"). - -The properties of the bonds connecting monomers (ie length, rigidity) will -be automatically determined, depending on the type of monomers at that location -in the polymer. The same is true for the 3-body angle, and 4-body dihedral -interactions. - - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh deleted file mode 100755 index 9343d763f7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh +++ /dev/null @@ -1,14 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/2bead.jpg deleted file mode 100644 index f67da797f1..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/2bead.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/3bead.jpg b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/3bead.jpg deleted file mode 100644 index 15d7b29676..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/3bead.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/random_heteropolymer_30_20_t=0.jpg b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/random_heteropolymer_30_20_t=0.jpg deleted file mode 100644 index 75d67b42fb..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/random_heteropolymer_30_20_t=0.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/random_heteropolymer_30_20_t=700ps.jpg b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/random_heteropolymer_30_20_t=700ps.jpg deleted file mode 100644 index 8f1c6f99bf..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/random_heteropolymer_30_20_t=700ps.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/forcefield.lt deleted file mode 100644 index 6bdb4697b7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/forcefield.lt +++ /dev/null @@ -1,107 +0,0 @@ -# The "ForceField" object contains a list of atom types, masses, force-field -# parameters, and rules for generating 3-body & 4-body bonded interactions. -# Molecules which use "inherit ForceField" share these rules, and consequently -# can usually be written in a much more concise way. - - -ForceField { - - # LAMMPS supports a large number of force-field styles. We must select - # which ones we need. This information belongs in the "In Init" section (and - # (you can specify it anywhere in your LT files, multiple times if you like). - # If different molecules use different force-field styles, you can use hybrid - # styles. (In this example the molecules share the same pair_style.) - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - pair_style lj/cut 9.0 - # If you have charged molecules immersed in a salty implicit - # solvent, you might try something like this this instead: - # pair_style lj/cut/coul/debye 0.1 9.0 - pair_modify mix arithmetic - dielectric 80.0 - special_bonds lj 0.0 0.0 0.0 - } - - # atom-type mass - - write_once("Data Masses") { - @atom:CA2 12.0 - @atom:R2 17.0 - @atom:CA3 12.0 - @atom:R3 17.0 - } - - - # Connect different monomers together with bonds whose type - # (length, rigidity, etc) depend on the type of atom at either end. - - write_once("Data Bonds By Type") { - @bond:sidechain @atom:CA* @atom:R* - @bond:two_two @atom:CA2 @atom:CA2 - @bond:two_three @atom:CA2 @atom:CA3 - @bond:three_three @atom:CA3 @atom:CA3 - } - # Note: The next line is redundant and unnecessary: - # @bond:two_three @atom:CA3 @atom:CA2 - - - - # You can also generate angles and dihedrals and impropers in a similar way: - - # Rules for determining 3 and 4-body bonded interactions by type - - # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:CA* @atom:CA* @atom:CA* @bond:* @bond:* - @angle:sidechain @atom:CA* @atom:CA* @atom:R* @bond:* @bond:* - @angle:RCR @atom:R* @atom:CA* @atom:R* @bond:* @bond:* - } - # Note: The next line is redundant and unnecessary: - # @angle:sidechain @atom:R* @atom:CA* @atom:CA* @bond:* @bond:* - - - # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3 - - write_once("Data Dihedrals By Type") { - @dihedral:backbone @atom:CA* @atom:CA* @atom:CA* @atom:CA* * * * - @dihedral:two_two @atom:R2 @atom:CA* @atom:CA* @atom:R2 * * * - @dihedral:two_three @atom:R2 @atom:CA* @atom:CA* @atom:R3 * * * - @dihedral:three_three @atom:R3 @atom:CA* @atom:CA* @atom:R3 * * * - } - # Note: The next line is redundant and unnecessary: - # @dihedral:two_three @atom:R3 @atom:CA* @atom:CA* @atom:R2 * * * - - # Force field parameters: - write_once("In Settings") { - # atom-type atom-type epsilon sigma - pair_coeff @atom:CA2 @atom:CA2 0.05 3.0 - pair_coeff @atom:R2 @atom:R2 0.60 4.0 - pair_coeff @atom:CA3 @atom:CA3 0.10 2.0 - pair_coeff @atom:R3 @atom:R3 0.50 3.0 - - # bond-type k r0 - bond_coeff @bond:sidechain 20.0 3.4 - bond_coeff @bond:two_two 20.0 3.7 - bond_coeff @bond:two_three 20.0 3.5 - bond_coeff @bond:three_three 20.0 3.3 - - # angle-type k theta0 - angle_coeff @angle:backbone 40.00 120 - angle_coeff @angle:sidechain 40.00 120 - angle_coeff @angle:RCR 40.00 120 - - # dihedral-type K1 K2 K3 K4 - dihedral_coeff @dihedral:backbone 0.3 0.0 0.0 0.0 - dihedral_coeff @dihedral:two_two 0.08 0.0 0.0 0.0 - dihedral_coeff @dihedral:two_three 0.08 0.0 -0.05 0.0 - dihedral_coeff @dihedral:three_three 0.08 0.0 0.0 0.05 - } - -} # ForceField - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/monomers.lt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/monomers.lt deleted file mode 100644 index a6b685cc96..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/monomers.lt +++ /dev/null @@ -1,62 +0,0 @@ -import "forcefield.lt" #<-- "forcefield.lt" contains atom type definitions, - # force-field parameters, and rules for generating - # 3-body and 4-body angle, dihedral, and improper - # interactions for molecules (polymers) made using - # "2bead" and "3bead" objects as building blocks. - - - - # ---------------------------------------------------------------------- - # -- General comment: -- - # -- The write() and write_once() commands create and append text to -- - # -- files (replacing variables beginning with @ or $ with counters.) -- - # -- File names beginning with "In " or "Data " are special. -- - # -- They will be pasted into the LAMMPS input script and -- - # -- data files which are generated by moltemplate. The syntax -- - # -- of these files is exactly the same as the syntax from the -- - # -- corresponding sections of a LAMMPS input script or data file. -- - # ---------------------------------------------------------------------- - - - - - - -3bead inherits ForceField { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:CA $mol:... @atom:CA3 0.0 0.000 1.000 0.000 - $atom:R1 $mol:... @atom:R3 0.0 0.000 2.700 2.950 - $atom:R2 $mol:... @atom:R3 0.0 0.000 2.700 -2.950 - } - - # bond-id atom-id1 atom-id2 - write("Data Bond List") { - $bond:CR1 $atom:CA $atom:R1 - $bond:CR2 $atom:CA $atom:R2 - } - -} # 3bead - - - - -2bead inherits ForceField { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:CA $mol:... @atom:CA2 0.0 0.000 1.000 0.0000 - $atom:R $mol:... @atom:R2 0.0 0.000 4.400 0.0000 - } - - # bond-id atom-id1 atom-id2 - write("Data Bond List") { - $bond:CR $atom:CA $atom:R - } - -} # 2bead - - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/polymer.lt deleted file mode 100644 index 4502934eb2..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/polymer.lt +++ /dev/null @@ -1,163 +0,0 @@ -import "forcefield.lt" # <-- Defines force-field parameters, and rules. -import "monomers.lt" # <-- Defines the "2bead", "3bead" objects we will use - # as building-blocks to build the polymer. - - - - -RandomHeteropolymer inherits ForceField { - - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - # If you want to share molecule-IDs, do this first - # (This matches with "$mol:..." in "monomers.lt") - - - - monomers[0] = new 3bead # Let the first monomer be of type "3bead" - - # Now, fill the middle of the chain with random monomers (2bead, 3bead): - - monomers[1-48] = new random([2bead,3bead], - [30, # <-- 30 "2bead" molecules and - 18], # <-- 18 "3bead" molecules - 12345) # <-- optional random seed - - # and place them on the X-axis (separated by 2.95 Angstroms) - [48].rot(180,1,0,0).move(2.95, 0, 0) - - # Note: The two numbers (30 and 18) must sum up to the number of - # monomers we created ("[48]"). - - monomers[49] = new 3bead # Let the last monomer be of type "3bead" - - - # Afterwards, there should be 20 "3bead" monomers and 30 "2bead" monomers - - - - - # Now, physically move the monomers to make sure the monomers on the end of - # the chain (monomers[0] & monomers[49]) don't overlap with monomers[1-48] - - monomers[0].rot(180,1,0,0) #leave monomer[0] where it is, but rotate it - monomers[1-48].move(2.95,0,0) #move the remaining monomers to make room for it - monomers[49].move(144.55,0,0) #move the last monomer (note:144.55=2.95*50)) - - - - - # Now, link the monomers together using "Data Bond List" - # (Using "Data Bond List" instead of "Data Bonds", allows you to omit the - # bond type. This tells moltemplate to look up the appropriate - # bond type according to the type of atom at either end of the bond, which - # depends on what type of monomer is on either side: "2bead" or "3bead". - # This all happens automatically. The user can control how this is done - # by editing the file "forcefield.lt".) - - - write("Data Bond List") { - $bond:bb1 $atom:monomers[0]/CA $atom:monomers[1]/CA - $bond:bb2 $atom:monomers[1]/CA $atom:monomers[2]/CA - $bond:bb3 $atom:monomers[2]/CA $atom:monomers[3]/CA - $bond:bb4 $atom:monomers[3]/CA $atom:monomers[4]/CA - $bond:bb5 $atom:monomers[4]/CA $atom:monomers[5]/CA - $bond:bb6 $atom:monomers[5]/CA $atom:monomers[6]/CA - $bond:bb7 $atom:monomers[6]/CA $atom:monomers[7]/CA - $bond:bb8 $atom:monomers[7]/CA $atom:monomers[8]/CA - $bond:bb9 $atom:monomers[8]/CA $atom:monomers[9]/CA - $bond:bb10 $atom:monomers[9]/CA $atom:monomers[10]/CA - $bond:bb11 $atom:monomers[10]/CA $atom:monomers[11]/CA - $bond:bb12 $atom:monomers[11]/CA $atom:monomers[12]/CA - $bond:bb13 $atom:monomers[12]/CA $atom:monomers[13]/CA - $bond:bb14 $atom:monomers[13]/CA $atom:monomers[14]/CA - $bond:bb15 $atom:monomers[14]/CA $atom:monomers[15]/CA - $bond:bb16 $atom:monomers[15]/CA $atom:monomers[16]/CA - $bond:bb17 $atom:monomers[16]/CA $atom:monomers[17]/CA - $bond:bb18 $atom:monomers[17]/CA $atom:monomers[18]/CA - $bond:bb19 $atom:monomers[18]/CA $atom:monomers[19]/CA - $bond:bb20 $atom:monomers[19]/CA $atom:monomers[20]/CA - $bond:bb21 $atom:monomers[20]/CA $atom:monomers[21]/CA - $bond:bb22 $atom:monomers[21]/CA $atom:monomers[22]/CA - $bond:bb23 $atom:monomers[22]/CA $atom:monomers[23]/CA - $bond:bb24 $atom:monomers[23]/CA $atom:monomers[24]/CA - $bond:bb25 $atom:monomers[24]/CA $atom:monomers[25]/CA - $bond:bb26 $atom:monomers[25]/CA $atom:monomers[26]/CA - $bond:bb27 $atom:monomers[26]/CA $atom:monomers[27]/CA - $bond:bb28 $atom:monomers[27]/CA $atom:monomers[28]/CA - $bond:bb29 $atom:monomers[28]/CA $atom:monomers[29]/CA - $bond:bb30 $atom:monomers[29]/CA $atom:monomers[30]/CA - $bond:bb31 $atom:monomers[30]/CA $atom:monomers[31]/CA - $bond:bb32 $atom:monomers[31]/CA $atom:monomers[32]/CA - $bond:bb33 $atom:monomers[32]/CA $atom:monomers[33]/CA - $bond:bb34 $atom:monomers[33]/CA $atom:monomers[34]/CA - $bond:bb35 $atom:monomers[34]/CA $atom:monomers[35]/CA - $bond:bb36 $atom:monomers[35]/CA $atom:monomers[36]/CA - $bond:bb37 $atom:monomers[36]/CA $atom:monomers[37]/CA - $bond:bb38 $atom:monomers[37]/CA $atom:monomers[38]/CA - $bond:bb39 $atom:monomers[38]/CA $atom:monomers[39]/CA - $bond:bb40 $atom:monomers[39]/CA $atom:monomers[40]/CA - $bond:bb41 $atom:monomers[40]/CA $atom:monomers[41]/CA - $bond:bb42 $atom:monomers[41]/CA $atom:monomers[42]/CA - $bond:bb43 $atom:monomers[42]/CA $atom:monomers[43]/CA - $bond:bb44 $atom:monomers[43]/CA $atom:monomers[44]/CA - $bond:bb45 $atom:monomers[44]/CA $atom:monomers[45]/CA - $bond:bb46 $atom:monomers[45]/CA $atom:monomers[46]/CA - $bond:bb47 $atom:monomers[46]/CA $atom:monomers[47]/CA - $bond:bb48 $atom:monomers[47]/CA $atom:monomers[48]/CA - $bond:bb49 $atom:monomers[48]/CA $atom:monomers[49]/CA - } - -} # RandomHeteropolymer - - - - -# COMMENTS: -# -# -# 1) -# Angle, dihedral and improper interactions will be generated -# automatically according to the instructions in "monomers.lt" -# -# -# -# -# 2) -# These lines in the "Data Bond List" section can be quickly generated in python -# N = 50 -# for i in range(0,N-1): -# print(' $bond:bb'+str(i+1)+' $atom:monomers[' -# +str(i)+']/CA $atom:monomers['+str(i+1)+']/CA') -# -# -# -# 3) -# The "[1-50]" in "monomers[1-50] = new random([2bead,3bead], ..." -# causes moltemplate to create a list of molecules with names beginning with -# "monomers[1]", for example: -# "monomers[1], "monomers[2]", "monomers[3], ..., "monomers[50]" -# (This causes the indexing to begin at [1] instead of [0].) -# -# -# -# 4) -# ALTERNATE METHOD: You can also generate a random array this way: -# -# monomers[1-48] = new random([2bead,3bead], -# [0.625, 0.375], # <-- probabilities -# 12345) # <-- optional random seed -# [48].rot(180,1,0,0).move(2.95, 0, 0) -# -# The command above also works, but it chooses each molecule (monomer) randomly -# (independently of the others). Consequently, this does not gaurantee that -# exactly 62.5% and 37.5% of the monomers will be of type 2bead and 3bead. -# -# -# -# 5) RandomHeteropolymer uses "2bead" and "3bead" objects as building-blocks, -# and these objects inherit the properties from the "ForceField" object -# (atom types, bond types, etc, defined in "forcefield.lt" in this example). -# So I declared that "RandomHeteropolymer inherits ForceField {" so that -# you can easily access those atom types, bond types, etc as well. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/system.lt deleted file mode 100644 index 565edc3f00..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/moltemplate_files/system.lt +++ /dev/null @@ -1,11 +0,0 @@ - -write_once("Data Boundary") { - 0.0 150.0 xlo xhi - 0.0 150.0 ylo yhi - 0.0 150.0 zlo zhi -} - - -import "polymer.lt" - -polymer = new RandomHeteropolymer diff --git a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/run.in.nvt deleted file mode 100644 index 645dac3446..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/run.in.nvt +++ /dev/null @@ -1,29 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -timestep 2.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 1000 # time interval for printing out "thermo" data - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Temperature = 500 degrees - -run 500000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/README.txt deleted file mode 100644 index ed9de408f2..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README.txt +++ /dev/null @@ -1,23 +0,0 @@ - -This example contains a (crude and somewhat simple) example of -the translocation of a (rather short) polymer through a hole in a wall, -surrounded by an explicit LJ solvent. - -(I used a short polymer because a longer polymer would require a larger box. - But this example looked more impressive visually when I used a smaller box.) ----- -Note: You must compile LAMMPS with the optional "RIGID" package installed. To - do this, go to the "src" directory of your lammps installation and type: - make yes-RIGID - make clean-all - make NAME_OF_TARGET #<--("make ubuntu", "make g++", "make linux".) ----- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_run.sh deleted file mode 100755 index f402d7b7c4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_run.sh +++ /dev/null @@ -1,28 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - -#or - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure - # (Note: Constant pressure conditions have not been - # well tested. The "run.in.npt" script may fail.) - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.nvt -#or -#mpirun -np 4 lmp_mpi -i run.in.npt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/polymer_LR.jpg b/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/polymer_LR.jpg deleted file mode 100644 index 5529fc74b9..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/polymer_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/solvent_LR.jpg b/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/solvent_LR.jpg deleted file mode 100644 index 304693e2ac..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/solvent_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/walls+solvent+polymer_t=0.jpg b/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/walls+solvent+polymer_t=0.jpg deleted file mode 100644 index c1dcc4c186..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/walls+solvent+polymer_t=0.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/walls_LR.jpg b/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/walls_LR.jpg deleted file mode 100644 index 319427ae61..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/walls_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt deleted file mode 100644 index 88c1f6e322..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt +++ /dev/null @@ -1,40 +0,0 @@ - # ---------------------------------------------------------------------- - # -- General comment: -- - # -- The write() and write_once() commands create and append text to -- - # -- files (replacing variables beginning with @ or $ with counters.) -- - # -- File names beginning with "In " or "Data " are special. -- - # -- They will be pasted into the LAMMPS input script and -- - # -- data files which are generated by moltemplate. The syntax -- - # -- of these files is exactly the same as the syntax from the -- - # -- corresponding sections of a LAMMPS input script or data file. -- - # ---------------------------------------------------------------------- - - -import "polymer_forcefield.lt" # contains force-field parameters - - -Monomer inherits ForceField { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:CA $mol:... @atom:CA 0.0 0.000 0.4000 0.00000 - $atom:R1 $mol:... @atom:R 0.0 0.000 1.000 1.000 - $atom:R2 $mol:... @atom:R 0.0 0.000 1.000 -1.000 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own - - # bond-id bond-type atom-id1 atom-id2 - - write("Data Bonds") { - $bond:CR1 @bond:sidechain $atom:CA $atom:R1 - $bond:CR2 @bond:sidechain $atom:CA $atom:R2 - } - # atom-type mass - -} # Monomer - - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt deleted file mode 100644 index 5eae2abe29..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "monomer.lt" # <-- defines "Monomer" and "ForceField" - -Polymer inherits ForceField { - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - #(The "Data Atoms" in Monomer must use "$mol:..." notation.) - - # Make a chain of monomers - monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0) - - - # Now, link the monomers together this way: - write("Data Bonds") { - $bond:bb1 @bond:Monomer/bb $atom:monomers[0]/CA $atom:monomers[1]/CA - $bond:bb2 @bond:Monomer/bb $atom:monomers[1]/CA $atom:monomers[2]/CA - $bond:bb3 @bond:Monomer/bb $atom:monomers[2]/CA $atom:monomers[3]/CA - $bond:bb4 @bond:Monomer/bb $atom:monomers[3]/CA $atom:monomers[4]/CA - $bond:bb5 @bond:Monomer/bb $atom:monomers[4]/CA $atom:monomers[5]/CA - $bond:bb6 @bond:Monomer/bb $atom:monomers[5]/CA $atom:monomers[6]/CA - $bond:bb7 @bond:Monomer/bb $atom:monomers[6]/CA $atom:monomers[7]/CA - $bond:bb8 @bond:Monomer/bb $atom:monomers[7]/CA $atom:monomers[8]/CA - $bond:bb9 @bond:Monomer/bb $atom:monomers[8]/CA $atom:monomers[9]/CA - $bond:bb10 @bond:Monomer/bb $atom:monomers[9]/CA $atom:monomers[10]/CA - $bond:bb11 @bond:Monomer/bb $atom:monomers[10]/CA $atom:monomers[11]/CA - } - -} # Polymer - - - -# Angle, dihedral and improper interactions will be generated -# automatically according to the instructions in "forcefield.lt" diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt deleted file mode 100644 index ef7efe24e4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt +++ /dev/null @@ -1,120 +0,0 @@ -# Define a "ForceField" object. -# A force field in moltemplate is any object containing mostly pair_coeff, -# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type", -# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges") -# information. Later on when we define molecule objects, we can access all -# of the atom types and force field parameters here using "inherits ForceField". -# (See "monomer.lt" for example.) - - -ForceField { - - # LAMMPS supports a large number of "styles" (ie. equations for calculating - # forces between particles). At some point, we must eventually select the - # formulas we want to use. This can be done anywhere, but we might as - # well specify that now. Later on we will specify the parameters - # which go into these equations. - - write_once("In Init") { - # -- Styles used in "ForceField" -- - # -- (Changing these styles will change the formulas above) -- - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - pair_style lj/cut 11.0 - } - - - # There are 2 atom types: "CA" and "R" - - write_once("Data Masses") { - @atom:CA 13.0 - @atom:R 50.0 - } - - # ---- 2-body (non-bonded) interactions: ---- - # U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6) - # (for details see http://lammps.sandia.gov/doc/pair_lj.html) - # atom-type atom-type epsilon sigma - - write_once("In Settings") { - pair_coeff @atom:CA @atom:CA 0.05 2.0 - pair_coeff @atom:R @atom:R 0.50 2.0 - # (Interactions between different atoms are determined by mixing rules.) - } - - # ---- 2-body (bonded) interactions: ---- - # - # Ubond(r) = k*(r-r0)^2 - # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html) - # - write_once("In Settings") { - # bond-type k r0 - bond_coeff @bond:sidechain 30.0 1.2 - bond_coeff @bond:bb 30.0 2.0 # "bb" shorthand for "backbone" - } - - # For a compound molecule consisting of smaller building blocks (such as a - # polymer built from monomers), it is tedious to explicitly list all of the - # angles, dihedrals in the entire molecule. Instead, you can define rules - # for automatically generating all the angular interactions between bonded - # atoms according to their connectivity and the atom/bond type. - # Later, when you connect multiple monomers together to form a polymer, - # appropriate bond-angle forces will be applied to these atoms automatically - # (as well as dihedral and improper forces, if defined). - - # ---- 3-body angle (hinge) interactions ---- - # Rules for determining 3-body interactions by type - - # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* - @angle:sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* - @angle:RCR @atom:R @atom:CA @atom:R @bond:* @bond:* - } - - # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer. - # The other angular interactions are between atoms in neighboring monomers.) - - # Force-field parameters for 3-body (angle) interactions: - # - # Uangle(theta) = k*(theta-theta0)^2 - # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) - # - write_once("In Settings") { - # angle-type k theta0 - angle_coeff @angle:backbone 50.00 160 - angle_coeff @angle:sidechain 50.00 120 - angle_coeff @angle:RCR 50.00 120 - } - - # ---- 4-body dihedral interactions ---- - - # Rules for determining 4-body (dihedral) interactions by atom & bond type: - # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3 - - write_once("Data Dihedrals By Type") { - @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* - } - # (A more realistic force field would have more dihedral and angle types) - - - # The forumula used for dihedral interactions is: - # - # Udihedral(phi) = (K1/2)*(1+cos(phi)) + (K2/2)*(1+cos(2*phi)) + - # ... (K3/2)*(1+cos(3*phi)) + (K4/2)*(1+cos(4*phi)) - # (for details, see http://lammps.sandia.gov/doc/dihedral_opls.html) - # - # The corresponding command is - - write_once("In Settings") { - # dihedral-type K1 K2 K3 K4 - dihedral_coeff @dihedral:backbn 1.411036 -0.271016 3.145034 0.0 - } - -} # "ForceField" - - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent.lt deleted file mode 100644 index 1073a58a14..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent.lt +++ /dev/null @@ -1,23 +0,0 @@ -###################### SOLVENT ######################### - -import "solvent_single.lt" - -# Fill the simulation box with a solvent. -# In this example, the solvent is made of many -# copies of "MoleculeA" (which has only one atom). - -solvent = new MoleculeA [12].move(3.0,0,0) - [12].move(0,3.0,0) - [12].move(0,0,3.0) - -# To start with a reasonable conformation, it's a good idea to delete the -# solvent where the walls or the polymer is going to be. Here we do it manually: - -delete solvent[*][*][2] # <-- 1st wall will go here -delete solvent[*][*][8] # <-- 2nd wall will go here -delete solvent[6-7][0-8][5-6] # <-- polymer will go here - -# Alternate notation: -# [a:b] notation also works, however the "b" is a strict upper bound... -# ...hence the last line is equivalent to "delete solvent[6:8][0:9][5:7]" -# [a*b] notation also works, and is equivalent to [a-b] diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent_single.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent_single.lt deleted file mode 100644 index 8057e3c6fc..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent_single.lt +++ /dev/null @@ -1,22 +0,0 @@ -# The two files "solvent_single.lt" and "wall_single.lt" -# define two very simple molecules containing one atom each. -# Both atoms have a similar size (the have the same sigma parameter). - - -MoleculeA { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:a $mol:. @atom:a 0.0 0.0 0.0 0.0 - } - write_once("Data Masses") { - @atom:a 10.0 - } - write_once("In Settings") { - # i j epsilon sigma cutoff - pair_coeff @atom:a @atom:a 0.60 3.0 7.5 #<--attractive - group groupA type @atom:a #(Atoms of this type belong to the "A" group) - } - -} - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/system.lt deleted file mode 100644 index 0ed2727108..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/system.lt +++ /dev/null @@ -1,57 +0,0 @@ - -# LAMMPS supports a large number of force-field styles. We must select -# which ones we need. This information belongs in the "In Init" section (and -# (you can specify it anywhere in your LT files, multiple times if you like). -# If different molecules use different force-field styles, you can use hybrid -# styles. (In this example the molecules share the same pair_style.) - -write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - pair_style lj/cut 9.0 - # If you have charged molecules immersed in a salty implicit - # solvent, you might try something like this this instead: - # pair_style lj/cut/coul/debye 0.1 9.0 - pair_modify mix arithmetic - dielectric 80.0 - special_bonds lj 0.0 0.0 0.0 -} - - -write_once("Data Boundary") { - 0.0 36.0 xlo xhi - 0.0 36.0 ylo yhi - -18.0 18.0 zlo zhi -} - - -import "solvent.lt" - -import "walls.lt" - -import "polymer.lt" - -polymer = new Polymer -polymer.rot(-90.0, 0,0,1) # rotate it -90 degrees around the Y axis -polymer.move(19.5,22.5,16.5) # move it near the openning of the hole - - - -####################### Notes: ######################### -# -# In this example we deleted solvent and wall molecule objects. -# You can also delete a monomer inside the polymer. To do that use: -# delete polymer/monomers[6] -# You can also delete individual atoms, bonds, angles, dihedrals, & impropers -# from existing molecules. For example to delete an atom in the middle -# of the polymer try this. (Bonds and other interactions will also be removed.) -# delete polymer/monomers[6]/CA -# To delete a bond, try this -# delete polymer/bb6 -# Note: This will not delete the angular interactions if they were explicitly -# defined (ie, using "Data Angles" instead of "Data Angles By Type"). -# Delete explicit angle, dihedral, and improper interactions manually. -# Note: In both cases the two molecule fragments will keep the same mol counter. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/wall_single.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/wall_single.lt deleted file mode 100644 index 79275a06b4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/wall_single.lt +++ /dev/null @@ -1,21 +0,0 @@ -# The two files "solvent_single.lt" and "wall_single.lt" -# define two very simple molecules containing one atom each. -# Both atoms have a similar size (the have the same sigma parameter). - -MoleculeB { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:b $mol:. @atom:b 0.0 0.0 0.0 0.0 - } - write_once("Data Masses") { - @atom:b 10.0 - } - write_once("In Settings") { - # i j epsilon sigma cutoff - pair_coeff @atom:b @atom:b 0.05 3.0 7.5 #<--repulsive (approximately) - group groupB type @atom:b #(Atoms of this type belong to the "B" group) - } - -} - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/walls.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/walls.lt deleted file mode 100644 index dcccac941e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/walls.lt +++ /dev/null @@ -1,23 +0,0 @@ -####################### WALLS ########################## - -import "wall_single.lt" - -# Create a wall at position z=6.0 (6.0 = 2*3.0) - -wall1 = new MoleculeB [12].move(3.0, 0, 0) - [12].move(0, 3.0, 0) - -wall1[*][*].move(0,0,6.0) - -# Create a second wall at position z=24.0 (24.0 = 8*3.0) - -wall2 = new MoleculeB [12].move(3.0, 0, 0) - [12].move(0, 3.0, 0) - -wall2[*][*].move(0,0,24.0) - -# Now delete some of the molecules in "wall2" to create a hole. - -delete wall2[6-7][6-9] -delete wall2[5-8][7-8] - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.npt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.npt deleted file mode 100644 index 0b58a8e1b0..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.npt +++ /dev/null @@ -1,120 +0,0 @@ -# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED. -# (This simulation may fail. -# However the "run.in.nvt" example in this directory should work.) -# -# Requirements: -# To run this system at constant pressure, it might help to compile LAMMPS with -# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.) -# The use of fix rigid is controversial. This method is demonstrated below. - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# Only the groupB atoms are immobile. -group mobile subtract all groupB - -# Unfortunately you can not use the LAMMPS "minimize" command on this system -# because there is no way to immobilize the wall atoms during minimization. -# Instead, we can use langevin dynamics with a fast -# damping parameter and a small timestep. - -print "--------- beginning minimization (using fix langevin) ---------" - -timestep 0.1 -fix fxlan mobile langevin 1.0 1.0 100.0 48279 -fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) -thermo 100 -run 2500 - -unfix fxlan -unfix fxnve - -# -- simulation protocol -- - -print "--------- beginning simulation (using fix nvt) ---------" - -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 200 # time interval for printing out "thermo" data - - -# ------------------------- NPT --------------------------- - - -# ------ QUESTIONABLE (see below): ------ - -fix Ffreezestuff groupB rigid single force * off off off torque * off off off - -# Comment: -# The use of "fix rigid" to immobilize an object is somewhat controversial. -# Feel free to omit it. -# (Neither Trung or Steve Plimpton use fix rigid for immobilizing -# molecules, but I noticed that at NPT, it does a better job of maintaining -# the correct volume. However "fix rigid" has changed since then (2011), -# so this may no longer be true. Please use this example with caution.) - - - -# Thermostat+Barostat -# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction - -fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0 - -# ---------------------------------------- - -# The next two lines recalculate the temperature using -# only the mobile degrees of freedom (ie. water atom velocities): - -compute tempMobile mobile temp -compute pressMobile all pressure tempMobile - -thermo_style custom step c_tempMobile c_pressMobile temp press vol - -fix_modify fxMoveStuff temp tempMobile - -reset_timestep 0 - -timestep 0.5 - -run 100000 - -timestep 1.0 - -run 100000 - - -write_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also.) - - - - - - - -# ----- Comment: Avoid using fix rigid/npt on large single rigid objects ----- -# -# Use of the following is not recommended: -# -# fix Ffreezestuff groupB rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile -# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction) -# -# In my experience, the system becomes unstable when applying "fix rigid/npt" -# to the immobile atoms, while also applying "fix npt" on the solvent atoms. -# (It is probably a bad idea to use two barostats simultaneously.) -# ---------------------------------------------------------------------------- diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.nvt deleted file mode 100644 index c483d0b9ab..0000000000 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.nvt +++ /dev/null @@ -1,53 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details) - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# Use "neigh_modify" to turn off calculation of interactions between immobilized -# atoms. (Note: The "groupB" group was defined in the file "system.insettings") -neigh_modify exclude group groupB groupB - -# -- Run Section -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal vol epair ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data - - -# Optional: Improve efficiency by omitting the calcuation of interactions -# between immobile atoms. (Note: This is not optional under NPT conditions.) -neigh_modify exclude group groupB groupB - -# Only the groupB atoms are immobile. -group mobile subtract all groupB - -# The next two lines recalculate the temperature -# using only the mobile degrees of freedom: - -compute tempMobile mobile temp - -# Integrate the equations of motion: -fix fMoveStuff mobile nvt temp 300.0 300.0 100.0 -fix_modify fMoveStuff temp tempMobile - - -run 100000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_FIRST.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_FIRST.txt deleted file mode 100644 index 5420d95da3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_FIRST.txt +++ /dev/null @@ -1,48 +0,0 @@ -This is an implementation of the "two-stage" model used by Maxim Imakaev -in the Naumova et Al 2013 Science paper on metaphase chromatin. -(Download the supplemental materials section and scroll down to the section: - "Two-stage process: linear compaction - axial compression") - ----- SMALL MODIFICATION ---- - -Unlike that study, I did not use "softened" Lennard-Jones potentials -(which allow the chains to pass through each other). - ---- Why use moltemplate? --- - -Honestly, you don't need to use moltemplate to build this polymer. -It is almost counter-productive to use moltemplate to build this kind of -polymer because it is so simple. (The polymer has only 1 bead per atom. -It just makes it more complicated to introduce all these extra -files including monomer.lt, condensin.lt and system.lt, especially considering -that system.lt is a complex file which is generated by a separate script.) - -However building the sytem using moltemplate may pay off if you -replace each point-like monomer with a multi-atom molecule later on. -(Right now, using moltemplate to build this system is sort of overkill. - I'll post an example of building more complex models of chromatin eventually.) - -Anyway, the two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section. - ----- 10-nm fiber model: ---- - -For the 10nm model, - n=128000, - L=200, - U(alpha)=5*(1 - cos(alpha)) - bond_length=1.0 (=10nm) - sigma=1.0 (particle radius = 10nm) - ----- 30-nm fiber model: ---- - -"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level." - -I interpret this to mean that, for the 30nm model, - n=128000/4.25~=30117 (however I rounded up to 32768=2^15) - L=200/4.25~=47 (however I rounded up to 51) - U(alpha)=1.17647*(1 - cos(alpha)) (5/4.25=1.17647) - -To increase the volume by a factor o 4.25, I increase both the diameter of each -bead (the "sigma" parameter), and the bond-lengths connecting them from -1.0 (corresponding to 10nm) to 4.25^(1/3)~=1.6198 (corresponding to 16.198nm). - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt deleted file mode 100644 index 38ad9c1c06..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt +++ /dev/null @@ -1,29 +0,0 @@ ---------------- -The average diameter of a mammalian cell nucleus is is 6 micrometers (μm), -which occupies about 10% of the total cell volume. - -(See "Molecular Biology of the Cell, Chapter 4, pages 191–234 (4th ed.)", by - Bruce Alberts, Alexander Johnson, Julian Lewis, Martin Raff, Keith Roberts, Peter Walter, 2002) - -... of that, 25% of it is occupied by the nucleolus -http://en.wikipedia.org/wiki/Nucleolus -("citation needed") ---------------- - -From the supplemental material for the original HiC paper -(Lieberman-Aiden et al., Science 2009) - -Appendix 1. - Estimate of the Volume Fraction of Chromatin in Human Cells -In the simulations we sought to obtain an ensemble of structures that, in their statistical properties, resemble some of the features of chromatin arrangement in the cell. Below we demonstrate that chromatin occupies a significant fraction of cell volume, a property that we reproduced in simulations. Taking the nuclear diameter of a tissue culture cell to be 5-10um, and assuming close to a spherical shape we obtain the volume in the range 50-500 um^3, with a (geometric) mean of ~160 um^3. If we assume that the chromatin is built of DNA wrapped around nucleosomes, then we have 6x10^9bp/200bp=3x10^7 nucleosomes. Each may be approximated as a cylinder ~10nm in diameter and ~5nm in height, suggesting a volume of about 500nm3 each. The linker DNA after each nucleosome is about 50bps long, suggesting a volume of about 50*0.34nm*3.14*1nm^2=50nm^3. Thus the total volume of chromatin = 550x3x10^7 =16 um^3, or ~10% (3-23%) of the nuclear volume. This strikingly large volume fraction is itself a significant underestimate, since we ignored, among other things, all other DNA-bound proteins. Note that any further packing or localization of chromatin inside the nucleus will increase local density. ----- This next section mostly only justifies why they ---- ----- they did not stop the simulation when the globules ---- ----- were fully crumpled (ie with uniform density) ---- - In our simulations, the radius of the final crumpled globule was R≈12.5 and the volume V≈8000 cubic units. The total volume of the 4000 monomers, 1 unit in diameters each, is V≈2000. This implies a volume fraction of about 25%, which is consistent with the volume fraction estimated above. - ---- ---- - -Appendix 2. - Monomer length in base pairs -Each monomer of the chain corresponds to a fragment of chromatin that equals the Kuhn length of the chromatin fiber, i.e. approximately twice the persistence length of the fiber. Although the persistence length of the chromatin fiber is unknown it can be estimated using the following arguments. DNA is packed into nucleosomes, where 150 bps are wrapped around the histone core and do not contribute to flexibility of the fiber. The linker DNA of about 50 bps that connects consecutive nucleosomes is bendable, and is the source of flexibility in the fiber. Since the persistence length of double-stranded DNA is 150 bps, an equally flexible region of the nucleosomal DNA should contain 3 linkers, i.e. 3 consecutive nucleosomes packing about 600 bps of DNA. The excluded volume of the nucleosomes, nucleosome interactions, and other DNA-bound proteins can make the fiber less flexible or prohibit certain conformation and may tend to increase the persistence length of the fiber. Using this estimated lower bound estimate for the persistence length, we obtain the Kuhn length of the equivalent freely-jointed chain to be 6 nucleosomes, or ~ 1200bp. A simulated chain of 4000 monomers corresponds to 4.8Mb of packed DNA. The size of each monomer was chosen such that its volume is equal to (or slightly above) that of 6 nucleosomes (V=6 x 600 nm^3); thus the radius of the spherical monomer is R=10nm. The diameter of each globule shown in Figure 4 is about 200 nm. - - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_run.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_run.sh deleted file mode 100755 index 19674c88bd..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_run.sh +++ /dev/null @@ -1,7 +0,0 @@ -# Run lammps using the following 3 commands: -# (assuming "lmp_mpi" is the name of your LAMMPS binary) - -lmp_mpi -i run.in.min -lmp_mpi -i run.in.stage1 -lmp_mpi -i run.in.stage2 - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_setup.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_setup.sh deleted file mode 100755 index 3f261528b4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_setup.sh +++ /dev/null @@ -1,58 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # First, rescale and interpolate the positions - # where the monomers will be located. (This step is - # not needed if the coords_orig.raw file already has correct coordinates.) - - ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw - - # Then, build the "system.lt" file - - ./generate_system_lt.py 32768 51 < coords.raw > system.lt - - # 32768 is the number of monomers in the polymer - # (which may be different from the number of coordinates - # in the "coords_orig.raw" file) This number will vary - # depending on how long you want the polymer to be. - # The second argument "51" is the average interval between - # condensin anchors (IE the "loop size" in monomers.) - - - # Run moltemplate - - moltemplate.sh system.lt -a "@bond:stage1 1" \ - -a "@bond:stage2 2" \ - -a "@atom:Monomer/A 1" - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - # - # We used the "-a" command to set the variable @bond:condensin to "2" - # because we will refer to it later in the "run.in" LAMMPS input script. - # (Of coarse, LAMMPS knows nothing about moltemplate variables, - # so in that file we refer to it as dihedral type "1") - - mv -f system.in* system.data ../ - - # We also need the table of bond forces used during "stage 2". - # (Like the system.data and the various input scripts, this file is needed by - # LAMMPS, so we need to copy it to the directory where we will run the sim.) - cp -f table_bonds_stage2.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - - # Optional: - # Remove the "system.lt" file created by "generate_system_lt.py" - #rm -f system.lt - -cd ../ - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt deleted file mode 100644 index 31abe1e1ec..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt +++ /dev/null @@ -1,131 +0,0 @@ -NOTE: VMD DOES NOT ALLOW YOU TO VISUALIZE SYSTEMS WITH MANY BONDS ATTACHED - TO EACH ATOM. (IF IT DID, THE RESULTS WOULD BE UGLY ANWAY.) - -HOWEVER THIS MODEL ATTACHES APPROXIMATELY 60 BONDS TO EACH CONDENSIN ATOM. -IN ORDER TO PULL THE CONDENSIN MONOMERS TOGETHER. YOU MUST DELETE THOSE -BONDS (of type "1" or "2") FROM THE "system.data" FILE BEFORE YOU CARRY -OUT THE COMMANDS BELOW. (...And backup your "system.data" file. You'll need -all the bonds when you run the simulations.) - --------------- COLORS --------------- -In order to show how the polymer is distributed along the length of the -cylinder, I recommend to select the -Graphics->Graphical Representations -menu option, and select "Index" from the "Coloring Method" pull-down menu. - -After doing this, you can switch from a red-white-blue scheme, to a -rainbow ("jet") scheme, by selecting the Extensions->Tk Console menu option -and loading the "vmd_colorscale_jet.tcl" file located in the "images" directory. -------------------------------------------- - -First, if you have not done so, download and install VMD: - -http://www.ks.uiuc.edu/Research/vmd/ -http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD - - - ------- To view a lammps trajectory in VMD -------- - -The system coordinates are initialy stored in a LAMMPS' ".data" file. -(If that file was built with moltemplate, it will be named "system.data".) - -The first step is to view that file. -Then you should create a ".psf" file -(The .psf file is necessary after you run the simulation - for viewing trajectories.) - -1) Build a PSF file for use in viewing with VMD - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -You will see a snapshot of the system on the screen. -(presumably the initial conformation at t=0) - -2) - -Later once you have run a simulation, -to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file - (It usually has names like "traj.lammpstrj". It depends on how you saved it.) - If necessary, for "file type" select: "LAMMPS Trajectory". - (However VMD should recognize the file type by the file extension.) - Load it. - - - - - -##################### PERIODIC BOUNDARY CONDITIONS ##################### - If you are only simulating a single molecule and you are not - using periodic boundary conditions, then ignore everything below. -######################################################################## - - ---- A note on trajectory format: ----- -If the trajectory is the standard LAMMPS format, (aka a "DUMP" file with -a ".lammpstrj" extension), then it's a good idea when you run the simulation -to tell LAMMPS you want to store the information needed for showing periodic -boundary conditions. (Even if you are not using periodic boundaries. -It never hurts to include a tiny bit of extra information.) To do that, -I've been using this command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 traj.lammpstrj id mol type x y z ix iy iz - -(Also: it's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. I think this is needed -to wrap atom coordinates visually without breaking molecules in half. Again -you don't need to worry about this if you are not using periodic boundaries.) - - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5} - pbc box -shiftcenterrel {-0.5 -0.5 -0.5} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg deleted file mode 100644 index 8765cec85e..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/stage2_interior_rotated.jpg b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/stage2_interior_rotated.jpg deleted file mode 100644 index 2d46cc6a43..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/stage2_interior_rotated.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/t=0_before_minimizaion.jpg b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/t=0_before_minimizaion.jpg deleted file mode 100644 index 06600ecc99..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/t=0_before_minimizaion.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl deleted file mode 100644 index 7434eca99e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl +++ /dev/null @@ -1,87 +0,0 @@ - -proc lerpcolor { col1 col2 alpha } { - set dc [vecsub $col2 $col1] - set nc [vecadd $col1 [vecscale $dc $alpha]] - return $nc -} - -proc coltogs { col } { - foreach {r g b} $col {} - set gray [expr ($r + $g + $b) / 3.0] - return [list $gray $gray $gray] -} - -proc jet_tricolor_scale {} { - display update off - set mincolorid [expr [colorinfo num] - 1] - set maxcolorid [expr [colorinfo max] - 1] - set colrange [expr $maxcolorid - $mincolorid] - set colhalf [expr $colrange / 2] - for {set i $mincolorid} {$i < $maxcolorid} {incr i} { - set colpcnt [expr ($i - $mincolorid) / double($colrange)] - - # The following color definitions for "jet" sort-of came from: - #http://stackoverflow.com/questions/7706339/grayscale-to-red-green-blue-matlab-jet-color-scale - # but it was missing "green", so I inserted a green somewhere in the middle. - - # darkblue/violet 0.0 - set color0 { 0.08 0.0 0.77 } - - # blue 0.19 - set color1 { 0.0 0.0 1.0 } - - # cyan 0.34 - set color2 { 0.0 1.0 1.0 } - - # turquoise 0.4001 - set color3 { 0.0 1.0 0.78 } - - # green 0.445 - set color4 { 0.0 1.0 0.0 } - - # chartreuse 0.535 - set color5 { 0.875 1.0 0.0 } - - # yellow 0.69 - set color6 { 1.0 1.0 0.0 } - - # orange 0.73 - set color7 { 1.0 0.25 0.0 } - - # red 0.755 - set color8 { 1.0 0.0 0.0 } - - # darkred 1.0 - set color9 { 0.93 0.0 0.0 } - - if { $colpcnt < 0.19 } { - set nc [lerpcolor $color0 $color1 [expr $colpcnt/(0.19-0.0)]] - } elseif { $colpcnt < 0.34 } { - set nc [lerpcolor $color1 $color2 [expr ($colpcnt-0.19)/(0.34-0.19)]] - } elseif { $colpcnt < 0.4001 } { - set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.34)/(0.4001-0.34)]] - } elseif { $colpcnt < 0.445 } { - set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.4001)/(0.445-0.4001)]] - } elseif { $colpcnt < 0.535 } { - set nc [lerpcolor $color3 $color4 [expr ($colpcnt-0.445)/(0.535-0.445)]] - } elseif { $colpcnt < 0.69 } { - set nc [lerpcolor $color4 $color5 [expr ($colpcnt-0.535)/(0.69-0.535)]] - } elseif { $colpcnt < 0.73} { - set nc [lerpcolor $color5 $color6 [expr ($colpcnt-0.69)/(0.73-0.69)]] - } elseif { $colpcnt < 0.755} { - set nc [lerpcolor $color6 $color7 [expr ($colpcnt-0.73)/(0.755-0.73)]] - } else { - set nc [lerpcolor $color7 $color8 [expr ($colpcnt-0.755)/(1.0-0.755)]] - } - - # set nc [coltogs $nc] - foreach {r g b} $nc {} - puts "index: $i $r $g $b -- $colpcnt" - display update ui - color change rgb $i $r $g $b - } - display update on -} - -jet_tricolor_scale - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh deleted file mode 100755 index 829b4c6be0..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh +++ /dev/null @@ -1,19 +0,0 @@ - # First, rescale and interpolate the positions - # where the monomers will be located. (This step is not needed - # if the coords_orig.raw file already has correct coordinates.) - # The first argument, 32768 is the number of atoms in the desired file. - # The second argument, 1.6198059 = 4.25^(1/3), tells interpolate_coords.py - # to multiply all the coordinates (scale them up) by 1.6198059. - - ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw - - # Then, build the "system.lt" file - - ./generate_system_lt.py 32768 51 < coords.raw > system.lt - - # 32768 is the number of monomers in the polymer - # (which may be different from the number of coordinates - # in the "coords_orig.raw" file) This number will vary - # depending on how long you want the polymer to be. - # The second argument "51" is the average interval between - # condensin anchors (IE the "loop size" in monomers.) diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt deleted file mode 100644 index f2cd91c0b4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt +++ /dev/null @@ -1,57 +0,0 @@ ----- Andrew's comments ---- - -The two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section. - -For the 10nm model, - n=128000, - L=200, - U(alpha)=5*(1 - cos(alpha)) - bond_length=1.0 (=10nm) - sigma=1.0 (particle radius = 10nm) - -30nm-fiber model details: -"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level." - -I interpret this to mean that, for the 30nm model, - n=128000/4.25~=30117 - L=200/4.25~=47 - U(alpha)=1.17647*(1 - cos(alpha)) (5/4.25=1.17647) -To increase the volume by a factor o 4.25, originally I thought I should increase the "sigma" parameter from 1.0 to 4.25^(1/3)~=1.6198. But I suspect that the bond-lengths between monomers should be fixed at 1.0. If that is the case, then, perhaps I should increase "sigma" from 1.0 to 4.25^(1/2)~=2.061552, and keep the bond-length fixed at 1.0 (which in the units used by thsi paper, corresponds to 10nm). (That would increase the volume of a cylinder of radius "sigma" and length="bond-length" by a factor of 4.25) - bond_length=1.0 (10nm again) - sigma=2.061552 (Yes, this is less than 3.0<-->30nm. See below.) - - - - ---- Excerpts from the Supplemental section of Naumova et al Science 2013 --- - -From p. 18 of the supplemental materials section of Naumova et al Science 2013. - - (This section was probably written by Maxim Imakaev.) - - In vivo, the structure of the chromatin fiber can be complicated and many details remain unknown, particularly in metaphase. Given this uncertainty, we simulated chromatin as a homogeneous “beads-on-a-string†polymer fiber. We consider a 10nm fiber, as the pervasiveness of the 30nm fiber in vivo has become increasingly contested. In our simulations, 77Mb is represented by a densely-packed 10nm fiber of 128,000 monomers. Each monomer represents a 10nm-sized DNA-histone complex containing 3 nucleosomes (around 600bp). The fiber has a persistence length of 4 monomers (~2.4Kb), which is based on earlier estimates of 5-10 nucleosomes for interphase (14). Those estimates arise from the assumption that 5-10 linker DNA fragments, each of 20-40bp, can collectively provide flexibility equal to that of the 150bp persistence length of DNA. Binding of proteins to the linker DNA (e.g. histone H1) and interactions between neighboring nucleosomes can further constrain dynamics, requiring more linkers to provide the persistence length. Due to the tight packing of nucleosomes in metaphase, we use the upper limit of this range, i.e. 12 nucleosomes. - For the consecutive loops on a scaffold model (the final folded state model with the best agreement with Hi-C data), we also performed simulations with a more flexible 10nm fiber, or with a 30nm fiber, and found similar results. The more flexible 10nm fiber was modeled by decreasing persistence length to 1.8 monomers. The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level. We note that a classic model of a 30nm fiber is much less dense than a compact metaphase chromosome. A textbook model of a 30nm fiber assumes packing of about 6 nucleosomes per 10nm of fiber length. This model predicts that only 28% of the volume of the fiber (a 30nm-diameter cylinder) is occupied by nucleosomes, assuming a nucleosome shell volume of 328 nm^3. This is much less than the estimated 30-50% density of nucleosomes in a metaphase chromosome, assuming a diameter of 600nm, a packing density of 50-70 Mb/um, and the same nucleosome volume. (See also (15), which gives an estimate of 0.14-0.18 pg/μm for DNA only, and would give about twice the density if DNA is counted with nucleosomes). As follows, these fibers would have to interdigitate, and fill in gaps within each other. We account for this overlap by assuming the effective diameter of the fiber to be less than 30nm. The effective diameter was chosen to make the volume of the fiber equal the total volume of all the nucleosomes. - - We accounted for topoisomerase II activity by allowing chromatin fibers to pass through each other, while still having excluded volume interactions. This was achieved by using a soft-core Lennard-Jones potential with 1kT energy cost for monomer overlap (see below). This allows for changes in the topological state of a chromosome that are known to occur during compaction in vivo. - -Our simulations of a two-step folding process show that Hi-C data for mitotic chromosomes is consistent with a linearly compressed array of consecutive chromatin loops. Whereas mechanisms for formation of consecutive chromatin loops have been proposed, the process of axial compression is less understood. Chromatid compression cannot be accomplished by increased chromatin-chromatin affinity alone, as this would lead to condensation into a globular geometry (14, 16, 17). However, mechanisms which locally compress the fiber of loop bases naturally allow for anisotropic compression into a shorter and thicker fiber, with the same width regardless of chromosome length (18). Differences in the duration or efficiency of the first and second stages of chromosomal condensation provide a natural mechanism for condensation-related proteins to separately affect mitotic chromosome length and width (19). We also note that the axis of loop-bases in our two-stage model does not necessarily form a continuous and rigid scaffold (Figure S26). As follows, we remain agnostic about the molecular details of the chromosomal scaffold, which might for example be formed by a network consisting of protein-protein and/or protein-DNA interactions (20). - - 1. Polymer simulations - - To perform Langevin dynamics polymer simulations we used OpenMM, a high-performance GPU-assisted molecular dynamics API (21, 22). To represent chromatin fibers as polymers, we used a sequence of spherical monomers of 1 unit of length in diameter. Here and below all distances are measured in monomer sizes, set to be 10nm unless specified otherwise. Neighboring monomers are connected by harmonic bonds, with a potential U = 100*(r - 1)^2 (here and below in units of kT). Polymer stiffness is modeled with a three point interaction term, with the potential U = 5*(1 - cos(alpha)), where alpha is the angle between neighboring bonds. All monomers interact via either a shifted Lennard-Jones (LJ) repulsive potential, or an attractive Lennard-Jones potential. At high densities in a confined volume, the details of the inter-monomer interactions become negligible due to screening (23), and we therefore used the computationally efficient shifted LJ potential. The shifted LJ potential allows for a short-range repulsion by truncating the LJ potential at its minimum and shifting the minimum to zero: U = 4 * (1/r^12 - 1/r^6) + 1, for r<2^(1/6); U=0 for r > 2^(1/6). The shifted LJ potential is one of the most computationally efficient repulsive potentials due to a very short cutoff radius. - - To allow chain passing, which represents activity of topoisomerase II, we softened the shifted LJ potential by truncating the interaction energy at Ecutoff = 1 kT. At energies more than 0.5 Ecutoff, the LJ potential was softened via: Usoftened = 0.5 * Ecutoff * (1 + tanh(2*U/Ecutoff - 1)). To avoid numerical 19instabilities in the calculation of U at r ~ 0, the interaction radius r was truncated at r=0.3 via: rtruncated = (r^10 + (0.3)^10)^0.1, which introduced negligible shift in a final softened potential. For an attractive LJ potential, we used: U = 4 * e * (1/r^12 - 1/r^6), with e = 0.46 kT, slightly below the theta-temperature. The attractive potential was similarly softened at 2 kT and cut off at r=2.5. Unless noted, we used a softened shifted LJ repulsive potential. - - Polymer models were visualized using Pymol and Rasmol. For images with loop bases highlighted, a base of each loop and 3 monomers surrounding it in each direction were labeled in red. - - SECTIONS 2-5 SKIPPED - -6. Two-stage process: linear compaction - axial compression - -To simulate the two-stage process of metaphase chromosome folding, we used the 30nm fiber representation described above for its computational efficiency. Simulations were initialized from 30000 monomer fractal globule conformations; fractal globule is a model for interphase chromatin organization. First, random consecutive loops with L=100 monomers (see above) were introduced, and anchors of neighboring loops were brought together using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. To avoid abrupt motion of the loop anchors, the force was gradually turned on over the first -300000 timesteps, with k linearly increasing in time from 0 to 10 kT. We used softened shifted repulsive LJ potential for inter-monomer interaction. - -Upon completion of linear compaction, axial compression was initiated. This involves following changes: the repulsive LJ force is replaced with an attractive LJ force for all monomers, and the chromosomal core of loop anchors is homogeneously compressed. To achieve the latter, all anchor pairs separated by less than 30 anchors were attracted via a potential U = step(d-3) * abs(d-3) * 10 kT, which implements a constant attractive force between two anchors if they are separated by a distance larger than 3. The interactions between neighboring loop anchors were kept throughout this process. - -To obtain the contact map from this simulation, 50 independent runs of 1.5e7 timesteps were performed, and 250 conformations were collected from the second half of each run. The contact map was calculated from all conformations of all runs at a 30-monomer resolution, and was further averaged over three 10000-monomer blocks along the diagonal of the heatmap. The latter was done to show contact map at a relevant length scale (0 to 25 Mb), and to achieve a better averaging of the contact map. - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh deleted file mode 100755 index aed66719f0..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh +++ /dev/null @@ -1,8 +0,0 @@ - - -for ((i=0; i<60; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` 0 0; done - -echo 61 3.0 0 -5 - -for ((i=61; i<=4000; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` `echo "($i-60)*0.5"|bc` -10; done - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt deleted file mode 100644 index f8dfea089b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt +++ /dev/null @@ -1,47 +0,0 @@ -# This file contains the definition of a molecule named "CondensinMonomer". -# (This particular molecule contain only one atom, but that is up to you.) -# Later, multiple CondensinMonomers can be connected together to build a molecule. - - - -CondensinMonomer { - - # atom-id mol-id(ignore) atom-type q x y z - - write("Data Atoms") { - $atom:a $mol @atom:A 0.000 0.00000 0.00000 0.00000 - } - - # (The x y z positions will be changed later with move commands - # You can spedify charge and other properties by changing the atom_style.) - - - - # atom-type mass - - write_once("Data Masses") { - @atom:A 1.0 - } - - # pairwise interactions (between non-bonded atoms): - # - # U(r) = 4*eps*((r/sig)^12 - (r/sig)^6) - # - # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0 - # - # atom-type atom-type pair_style epsilon sigma - - write_once("In Settings") { - # I usually use sigma = 2^(-(1/6)), with a cutoff of 1 - #pair_coeff @atom:A @atom:A lj/cut 1.0 0.8908987181403393 1.0 - # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0 - # with a cutoff of 2^(1/6). Here we are trying to reproduce his results. - # 10nm fiber - #pair_coeff @atom:A @atom:A lj/cut 1.0 1.0 1.122462048309373 - # 30nm fiber (4.25^(1/2)=2.0615528128088303) - #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708 - } - -} # CondensinMonomer diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw deleted file mode 100644 index 9137c70616..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw +++ /dev/null @@ -1,32768 +0,0 @@ --25.8563 0.5868639 -10.5686 --26.7104 0.5123159 -10.988 --26.6472 -0.3489721 -10.3989 --27.477 0.09032793 -9.96323 --27.5656 0.5432849 -9.07679 --26.9532 1.30193 -9.02479 --27.7767 1.68179 -8.50491 --28.3972 2.40457 -8.91213 --28.6132 3.17136 -9.43966 --29.5915 2.93084 -9.73989 --29.9486 2.90331 -8.78678 --29.5668 3.82558 -8.58056 --29.4603 4.69627 -9.07626 --29.3895 5.66981 -9.03451 --30.1683 5.95262 -9.57885 --29.7252 6.82771 -9.62399 --29.3815 6.72967 -10.6049 --29.3359 7.11535 -11.5251 --28.6608 7.01853 -12.2411 --29.4269 7.23933 -12.8807 --28.8974 7.95352 -13.1355 --28.0615 8.41522 -13.369 --28.0899 7.83209 -14.2049 --28.9177 7.60378 -14.7609 --28.5783 7.72824 -15.6631 --28.8091 8.6176 -15.7699 --27.8292 8.72143 -15.4435 --27.0719 9.11061 -15.8328 --27.6533 9.78633 -16.3367 --27.7805 10.078 -15.4008 --27.4267 11.0102 -15.2806 --26.759 11.2425 -15.9727 --25.8124 10.7779 -16.0688 --25.9429 9.74176 -16.1052 --25.4567 8.84701 -16.0595 --25.0517 8.38721 -16.808 --24.4227 9.04521 -17.207 --23.8866 9.76185 -17.5133 --24.3909 10.0475 -16.6904 --25.0046 9.89792 -16.0027 --24.2884 10.043 -15.2759 --23.7492 10.8581 -14.9341 --23.4663 10.2023 -14.2305 --22.567 9.78524 -14.4336 --22.3801 10.3667 -13.6503 --22.207 11.2232 -14.0766 --22.1804 11.7239 -14.9411 --21.7644 12.6471 -14.7781 --20.9193 12.8327 -14.2212 --20.6343 13.0464 -15.1856 --20.0922 13.5451 -14.5286 --19.2983 13.914 -15.0082 --19.4023 13.0675 -15.5298 --18.5232 13.3107 -15.1504 --18.7586 12.7611 -14.334 --18.131 13.2514 -13.8647 --17.6729 12.5626 -13.1865 --16.7235 12.2766 -12.9417 --16.4151 12.9808 -12.2597 --16.515 12.6115 -11.3464 --17.2797 13.2961 -11.2699 --18.0935 13.8348 -11.2771 --19.1087 14.0856 -11.266 --20.0859 13.9469 -11.2803 --20.6702 13.1886 -11.171 --21.1132 13.6779 -10.4824 --20.7554 14.0923 -9.66475 --20.0092 13.3717 -9.46904 --20.2154 12.4286 -9.67692 --20.3212 12.0637 -10.6268 --20.6477 11.3656 -11.2997 --19.6829 11.205 -11.3344 --19.8476 11.8356 -12.123 --20.6059 11.9227 -12.7203 --19.6468 11.9213 -13.2611 --19.1986 11.5456 -14.0954 --19.4092 11.422 -15.1036 --18.97 10.6398 -15.5632 --19.2307 10.3891 -16.4246 --19.7998 9.63451 -16.5879 --19.0267 9.23752 -17.0947 --18.9718 8.51511 -16.4976 --18.5581 8.14381 -15.6756 --17.8601 8.72615 -16.1132 --16.8864 8.95457 -16.1283 --17.2573 8.65394 -17.0059 --16.8834 8.877 -17.9317 --16.9804 7.93611 -17.8517 --16.3517 7.18904 -18.1058 --15.44 7.46366 -18.4049 --14.6079 8.00931 -18.3901 --13.993 7.99908 -19.2032 --14.6716 7.33714 -19.1401 --15.2908 6.5047 -19.3095 --15.7928 5.64885 -19.0565 --14.9593 5.79763 -18.5547 --14.8818 5.10065 -19.2857 --14.9343 4.63209 -20.1751 --14.819 3.75787 -19.7859 --14.9014 2.77884 -19.7258 --15.8254 2.34137 -19.8546 --16.7518 2.11938 -19.9102 --17.2858 1.38873 -19.6316 --17.6051 2.23194 -19.3101 --17.4759 2.2122 -18.2935 --16.555 1.90863 -17.996 --16.3599 1.18543 -17.2873 --16.6597 0.2817609 -17.0068 --17.4192 -0.1762871 -16.5829 --17.5676 0.3030899 -15.6993 --18.4786 0.2816979 -16.1894 --19.3873 -0.03042487 -15.8965 --19.1305 -0.9198991 -16.3767 --18.8053 -1.89678 -16.5631 --17.8952 -2.29912 -16.367 --17.881 -1.7091 -15.4693 --18.034 -2.7152 -15.2978 --17.6676 -3.55164 -14.8756 --16.7023 -3.52134 -15.1619 --15.9315 -4.17398 -15.1337 --15.0123 -4.0393 -14.7833 --14.3289 -4.18259 -14.1178 --14.8199 -3.5703 -13.5025 --14.0673 -3.45279 -12.9118 --13.8652 -2.4677 -12.6746 --14.7013 -2.51433 -12.1349 --14.7591 -1.57501 -12.6047 --14.3849 -0.7913011 -12.8965 --15.0335 -0.6417921 -12.0814 --15.9264 -1.16147 -11.9717 --15.4966 -1.75734 -11.2786 --16.3186 -1.89513 -10.7004 --17.3447 -1.99074 -10.7706 --16.8078 -2.28381 -11.5947 --17.5234 -2.81286 -12.0644 --18.1535 -2.10741 -11.7565 --19.0461 -2.18436 -11.3109 --18.9286 -1.33458 -11.7392 --18.6673 -1.3773 -12.7462 --18.9847 -2.20517 -13.2055 --19.0146 -1.52805 -13.9914 --19.5602 -1.22894 -14.7766 --19.9174 -0.6614531 -13.9545 --19.3542 0.1054139 -14.1998 --20.0903 0.7562789 -14.2155 --20.2834 1.58939 -14.6348 --19.7527 2.45077 -14.9298 --20.7223 2.72193 -15.1458 --20.74 2.42061 -15.9961 --19.8152 2.19964 -16.3204 --18.971 2.3405 -15.7096 --18.6579 3.23116 -16.186 --17.7978 3.59352 -16.3547 --16.97 4.12994 -16.4791 --16.5011 3.5915 -15.7777 --16.0202 3.89081 -14.8962 --15.6429 3.25724 -14.3553 --14.7397 3.4752 -14.0485 --14.7642 3.81665 -13.1634 --14.4103 3.11518 -12.5644 --14.1883 3.73765 -11.7934 --14.3687 4.55216 -11.3856 --14.3268 4.88789 -12.3038 --15.1957 5.38065 -12.2756 --15.6408 5.01672 -13.0703 --15.754 4.13848 -12.5652 --16.3934 3.81218 -11.8968 --17.3731 3.98553 -11.5679 --17.384 4.61053 -12.3523 --17.0088 4.58629 -13.3268 --16.9114 5.16535 -14.0992 --16.9721 4.49621 -14.7963 --17.4023 3.56368 -14.6457 --18.2437 3.01085 -14.8456 --18.9477 3.16093 -14.2124 --19.6747 3.18298 -13.6077 --19.7802 2.66669 -12.7379 --20.4554 2.80231 -11.9906 --20.4431 2.28754 -11.1622 --21.1143 2.59765 -10.4807 --20.9793 1.72854 -10.0128 --21.0842 1.50483 -11.0246 --20.9463 1.76967 -12.0029 --21.5215 1.65595 -12.8724 --20.7484 1.53806 -13.5953 --21.5147 1.8493 -14.0826 --22.1459 1.33063 -14.7072 --22.9431 1.84812 -14.4744 --22.7432 1.55197 -13.5012 --22.5353 0.9422309 -12.7665 --23.4761 0.6851639 -12.5404 --23.8994 1.26011 -11.8804 --24.8117 1.00207 -12.25 --24.7453 0.6228869 -11.2856 --24.4099 1.46353 -10.7859 --24.2156 1.08345 -9.92118 --23.9937 2.01383 -9.72414 --23.8821 1.55967 -8.80694 --23.1616 1.83299 -8.1557 --22.9368 0.9799999 -7.79402 --22.7938 1.01153 -6.77103 --22.282 1.33482 -6.03303 --21.7229 1.39943 -6.76258 --21.5632 2.28103 -7.17858 --22.1153 2.04263 -7.95071 --21.1521 1.81223 -7.9383 --20.2267 1.89201 -7.51006 --20.4022 2.54211 -8.20325 --20.1076 3.39324 -7.89601 --19.5829 3.63982 -7.07314 --20.4682 4.13108 -7.05735 --21.4609 4.07088 -7.26429 --22.4326 4.22327 -6.95141 --22.893 4.43111 -6.15759 --23.7141 4.5535 -5.56708 --23.7779 5.31258 -6.18703 --23.8107 5.5558 -5.2089 --24.1892 5.16575 -4.31158 --24.2642 4.19842 -4.181 --24.2279 3.45123 -4.79567 --23.4687 2.77491 -4.99256 --23.0143 2.26585 -4.25556 --22.2432 2.16176 -4.87894 --21.7419 1.2533 -4.75704 --22.0968 1.21416 -3.8024 --22.7806 0.5350559 -4.01422 --23.6328 0.2559729 -4.35221 --24.0303 -0.3617141 -3.7317 --24.9241 -0.5948691 -3.83129 --25.6046 -1.01985 -4.47234 --26.5494 -0.6524121 -4.43946 --26.4332 -0.2285731 -3.51306 --26.922 0.4146309 -3.98824 --26.4263 0.8423219 -3.24398 --25.4875 0.9672159 -3.0102 --24.7855 0.3162459 -3.03382 --24.9032 -0.1652891 -2.20006 --24.1983 0.3436869 -1.65527 --24.2367 -0.1167971 -0.8324459 --23.3077 -0.04702097 -0.4668039 --23.1737 -0.7292341 0.2001991 --22.5559 -1.46595 0.4460061 --21.577 -1.35345 0.2161661 --20.8363 -1.9097 -0.1096419 --20.7858 -1.61539 -1.07873 --21.4913 -2.36956 -0.8332489 --22.0615 -1.61814 -1.21159 --22.6785 -1.58587 -2.02932 --22.7663 -2.63773 -2.08106 --23.7854 -2.85467 -2.09393 --24.4557 -2.43234 -2.47204 --25.0568 -1.88463 -3.05873 --25.9844 -1.50836 -2.92654 --26.2935 -2.2406 -3.56529 --25.8251 -2.26259 -4.43451 --26.2848 -2.88835 -5.07604 --25.5881 -2.8131 -5.77061 --25.9173 -1.98419 -5.91531 --25.277 -2.31206 -6.55531 --24.5189 -1.64248 -6.34188 --24.4214 -0.9918181 -7.13427 --24.1118 -0.7030901 -8.02954 --23.5344 -0.8902171 -8.84978 --22.9726 -1.68293 -8.90733 --22.2013 -1.96503 -9.50532 --21.3167 -2.39383 -9.55061 --20.3198 -2.15525 -9.52206 --19.4324 -2.51221 -9.13619 --19.1059 -2.8896 -10.0447 --19.506 -3.69665 -10.5051 --20.3179 -4.18677 -10.3733 --21.1743 -4.01533 -10.9126 --21.298 -4.49088 -11.774 --20.2387 -4.52844 -11.5665 --20.025 -5.19714 -12.1984 --20.0741 -5.31846 -13.2354 --20.1441 -4.34337 -13.4481 --20.4303 -4.25003 -14.3514 --21.0711 -3.57061 -14.0453 --21.8848 -3.75512 -13.5328 --22.8333 -3.96238 -13.6698 --23.0963 -4.29805 -12.7972 --23.897 -4.26723 -12.2585 --23.7472 -3.32062 -12.0912 --24.039 -2.43183 -11.8307 --24.1953 -1.43199 -11.9438 --23.5045 -1.71444 -12.517 --22.8381 -1.75465 -11.8201 --21.9794 -1.50973 -11.4719 --21.3081 -2.27073 -11.6703 --21.4259 -1.65348 -12.4337 --21.4072 -0.6430501 -12.7374 --21.2197 -1.15077 -13.5402 --21.4653 -1.61533 -14.3711 --21.678 -2.3134 -15.1053 --21.761 -1.80632 -15.8858 --22.3001 -2.39992 -16.4375 --21.8204 -3.30329 -16.4608 --22.7742 -3.17108 -16.1462 --23.0109 -4.12131 -16.396 --22.8974 -4.42068 -17.3218 --22.1833 -3.684 -17.5638 --22.0104 -2.63463 -17.5245 --22.3573 -1.72001 -17.4698 --22.6746 -1.38056 -18.3316 --21.701 -1.1273 -18.1019 --21.3841 -0.2681041 -17.7462 --20.8202 0.5212819 -17.5229 --20.7075 0.6440079 -16.5444 --20.3167 -0.3074361 -16.4489 --20.5917 -0.8066811 -15.6528 --20.3695 -1.45208 -16.4174 --20.322 -1.19686 -17.4115 --19.4338 -0.8807341 -17.9648 --18.7188 -1.56991 -17.9256 --18.0042 -2.10615 -18.4145 --17.217 -1.69111 -18.8235 --16.2306 -1.41386 -18.5311 --16.7092 -0.9373331 -17.9111 --16.4979 -1.22498 -16.9822 --15.8415 -0.7155781 -16.33 --16.0524 -1.64982 -16.0909 --16.0128 -1.34105 -15.1715 --15.6615 -2.09726 -14.6692 --15.7354 -1.26878 -14.055 --16.0778 -2.01875 -13.5013 --15.9748 -3.09989 -13.4163 --16.1937 -4.0262 -13.2199 --15.4769 -4.06166 -12.555 --15.7424 -4.9739 -12.405 --14.9714 -4.94772 -13.0002 --15.3565 -4.93115 -13.9477 --16.1099 -5.42589 -14.4363 --15.6769 -6.23915 -14.6239 --15.246 -5.98584 -13.7634 --14.6791 -5.83302 -14.4935 --14.4311 -5.99171 -15.4273 --13.591 -6.59059 -15.5913 --12.9453 -7.1745 -16.1371 --12.568 -6.26884 -16.5108 --11.6704 -6.64677 -16.5889 --11.2363 -6.5454 -15.7211 --10.6347 -5.81869 -15.9475 --10.0673 -5.08615 -15.5708 --9.45484 -4.91716 -14.7951 --8.75531 -4.93882 -14.1485 --8.40791 -4.1225 -14.7833 --9.14234 -3.81697 -14.2233 --9.77868 -4.5475 -13.8726 --10.0638 -4.62782 -12.9383 --10.4512 -3.63414 -12.8536 --11.0145 -3.87285 -11.9944 --10.0697 -3.81642 -11.6787 --9.31059 -4.30305 -11.26 --9.60032 -5.16846 -10.8412 --9.34082 -6.08307 -11.3031 --10.0144 -6.29671 -11.9917 --10.9442 -6.62142 -11.6513 --10.6611 -6.17844 -10.747 --11.6936 -6.10385 -10.6628 --11.5512 -6.26953 -9.73332 --12.0704 -7.02388 -9.51283 --11.4924 -7.47781 -10.1873 --11.1993 -7.43765 -11.1675 --12.1786 -7.27366 -10.9058 --13.1519 -7.2406 -10.5898 --13.6418 -7.28857 -11.4881 --13.5321 -8.25764 -11.6171 --14.2794 -8.84029 -11.7908 --13.6941 -8.99123 -12.5348 --14.1924 -9.78237 -12.7769 --14.6249 -10.3013 -13.5206 --14.3375 -11.2162 -13.6007 --13.5142 -11.1185 -14.1652 --12.5665 -11.3487 -14.1106 --11.8236 -11.9771 -14.3079 --11.394 -11.8163 -15.2164 --12.2585 -11.5803 -15.5423 --12.0044 -12.1814 -16.2783 --12.116 -11.7947 -17.174 --11.8405 -10.7974 -16.9867 --11.4812 -10.1428 -17.6056 --12.0887 -10.7471 -18.0865 --12.3105 -10.9978 -19.0697 --11.4504 -11.527 -18.9875 --10.5527 -11.2132 -19.4602 --10.5049 -10.2766 -19.2505 --10.4926 -10.2592 -18.2383 --9.96593 -9.93874 -17.4711 --8.98651 -10.233 -17.2828 --8.23076 -10.7276 -16.8663 --7.69255 -11.5365 -16.4764 --7.04511 -10.9534 -16.9666 --7.57158 -10.5399 -17.6979 --7.3741 -10.7509 -18.6718 --7.95722 -10.6033 -19.4512 --8.4977 -10.7575 -20.3146 --8.9983 -11.6007 -20.4842 --8.85562 -11.3792 -21.4364 --8.02492 -10.9297 -21.2218 --7.10975 -11.2055 -21.0615 --6.36105 -10.565 -20.9116 --7.07769 -9.84954 -20.876 --7.5931 -9.45155 -21.6635 --8.37761 -9.79051 -22.2354 --8.40777 -10.5986 -22.9075 --7.50114 -10.7609 -23.3428 --8.27201 -10.6911 -23.9728 --8.51983 -11.2028 -24.8071 --9.50126 -11.468 -25.0398 --9.8036 -10.5247 -25.2166 --9.80368 -11.1068 -26.0207 --9.06524 -11.337 -26.6722 --8.25793 -10.6206 -26.4318 --8.30776 -9.93345 -25.697 --8.54232 -9.00526 -25.8649 --8.68932 -8.4119 -25.0727 --9.11495 -7.70466 -25.6204 --8.89314 -6.76075 -25.8332 --9.63848 -6.21479 -25.4451 --9.90435 -5.35585 -25.9436 --10.286 -4.89325 -26.7268 --10.0949 -4.03774 -27.2203 --10.5785 -3.15085 -27.5332 --10.3264 -2.18899 -27.3749 --11.3071 -1.83547 -27.477 --11.0284 -2.1312 -28.4142 --10.5218 -2.40206 -29.2192 --11.4386 -2.85941 -29.2217 --11.7134 -2.42087 -30.0074 --12.5133 -2.94645 -30.3289 --13.3245 -3.45081 -30.1944 --12.6231 -3.87517 -29.6183 --13.2653 -4.14952 -28.9035 --13.5664 -3.70777 -28.0554 --14.3033 -3.36063 -27.4786 --14.5378 -3.87703 -26.5963 --15.5347 -3.94854 -27.021 --15.43 -2.90776 -26.9528 --15.0983 -2.34711 -27.7501 --15.8232 -2.5726 -28.3329 --16.691 -3.08293 -28.5635 --17.0077 -2.91261 -27.6673 --17.9846 -3.26305 -27.8179 --18.8816 -2.96541 -27.3956 --19.8258 -3.00054 -27.4892 --20.2731 -3.6932 -26.974 --21.0432 -3.71531 -26.4228 --22.0423 -3.58205 -26.3708 --22.2475 -4.41891 -26.9783 --22.7614 -3.68557 -27.1679 --23.3486 -2.99866 -26.6913 --23.3934 -3.3804 -25.8036 --24.3682 -3.6321 -25.579 --24.1188 -4.22707 -26.379 --25.0067 -3.70569 -26.4685 --24.3258 -3.06929 -26.4077 --24.7793 -2.28548 -26.1638 --23.8414 -1.85395 -26.3087 --24.1964 -1.43747 -25.4912 --24.2769 -1.18498 -24.5353 --24.4843 -0.2016161 -24.593 --23.5664 0.3086119 -24.5668 --23.2719 -0.3460051 -23.9883 --22.4987 -0.8680051 -23.4815 --22.1155 -1.4125 -22.7351 --22.784 -1.16018 -22.0382 --23.6298 -1.76748 -22.0793 --23.8022 -1.47638 -23.0535 --24.5079 -2.10188 -22.6156 --25.2085 -2.8521 -22.6358 --25.6327 -3.43621 -21.8898 --24.6709 -3.66382 -21.8703 --24.1058 -4.3945 -22.2365 --24.6879 -4.2968 -23.0118 --23.8328 -3.80287 -23.1386 --23.0237 -3.57034 -22.5497 --22.3468 -3.92298 -23.2242 --21.5371 -4.25193 -22.6711 --20.7385 -3.72843 -22.3017 --19.7313 -3.73469 -22.1907 --19.7719 -3.03947 -22.8797 --20.609 -2.94401 -23.3899 --21.5685 -2.7852 -23.3197 --21.9797 -2.04976 -23.7793 --21.1369 -1.83748 -24.2499 --20.3198 -1.39421 -23.8686 --19.9618 -0.4840651 -23.5973 --20.3029 -0.4283571 -22.7109 --19.3745 0.003753084 -22.7948 --18.5246 -0.06300757 -22.2009 --18.403 0.7198969 -22.7784 --19.0691 0.9318659 -23.5268 --19.9428 1.32639 -23.8487 --19.7276 1.94972 -24.6686 --19.4553 0.9763519 -24.8638 --19.6463 0.1258659 -25.2377 --19.7933 -0.1393001 -26.2108 --18.9664 -0.8306961 -26.3255 --19.0494 -0.9137051 -25.4034 --18.3153 -1.50045 -25.7667 --18.6257 -1.68272 -24.7786 --17.7605 -1.82306 -24.4216 --17.5338 -1.06268 -23.7354 --16.9073 -1.14972 -22.9642 --16.1363 -1.66513 -22.7661 --15.9561 -0.7064121 -22.7082 --15.1493 -0.1638731 -22.8609 --14.1708 0.1030579 -22.998 --13.5673 0.4471589 -23.6569 --13.1588 0.6514069 -24.5773 --13.8787 1.32222 -24.9563 --13.6371 1.7181 -25.8494 --13.4406 1.16625 -26.6492 --13.9156 1.4352 -27.4876 --14.3891 0.5685549 -27.7966 --14.412 0.1471539 -26.8736 --13.4903 -0.1858781 -26.9779 --13.7806 -0.3997161 -27.9497 --12.7852 -0.6466661 -28.164 --12.7712 0.2598879 -27.6997 --11.971 0.9045509 -27.9052 --11.4918 1.75427 -28.0334 --10.9562 1.77833 -28.9214 --11.2952 2.46877 -29.5439 --11.7232 3.33069 -29.3916 --12.5304 3.06653 -28.8165 --12.0592 3.28713 -28.0584 --12.7883 3.08135 -27.4393 --13.6429 2.6475 -27.1292 --14.2345 2.51575 -26.3703 --15.1804 2.17383 -26.4581 --15.9157 1.91143 -27.1101 --16.1481 0.9636179 -26.8481 --16.9105 0.7018659 -26.2791 --16.4335 0.2572729 -25.5955 --15.5872 0.3805739 -26.1178 --14.8654 1.01253 -25.9001 --14.5621 0.2318229 -25.3964 --14.0702 -0.4297191 -24.746 --13.0937 -0.8027531 -24.8256 --13.4949 -0.7447681 -25.7676 --14.4473 -0.9047931 -25.8069 --15.0988 -1.27633 -25.1426 --16.1185 -1.44734 -25.2172 --16.7215 -1.13494 -26.024 --17.0873 -0.6425631 -26.7745 --16.1534 -0.5712581 -27.136 --15.9354 -0.9912921 -28.0354 --16.2302 -1.0986 -28.9917 --15.3606 -0.7399631 -29.0913 --15.4607 0.1021469 -29.5757 --15.4081 1.0926 -29.7703 --15.683 1.97354 -29.3951 --16.7075 1.89867 -29.3432 --17.376 1.78135 -28.6269 --17.31 2.02941 -27.6077 --16.8212 2.83513 -27.1585 --16.8788 2.02027 -26.6443 --17.0923 2.50362 -25.7796 --17.6422 1.7203 -25.5951 --18.4417 1.81351 -25.0321 --17.8929 2.43164 -24.5866 --17.8667 3.29302 -24.8957 --17.069 3.68208 -24.5792 --16.1049 3.79114 -24.7344 --15.9806 4.48272 -25.4426 --15.5136 4.97326 -26.185 --15.2777 5.95951 -26.1206 --15.7975 6.47755 -25.3934 --14.9728 7.0361 -25.6069 --15.0511 7.9821 -25.3925 --14.7347 8.11099 -24.4858 --15.0234 8.28564 -23.62 --14.5984 7.62586 -23.0384 --13.8575 7.17583 -23.5805 --13.6437 6.5699 -24.3299 --14.3268 5.99542 -23.9076 --13.786 5.83896 -23.1077 --13.85 5.42903 -22.2 --13.5308 4.75701 -21.5152 --13.3157 5.44949 -20.8592 --12.7238 5.94298 -21.494 --12.3516 6.48505 -22.2703 --11.5198 6.70707 -22.6846 --11.8851 7.16386 -23.4582 --12.2304 7.38446 -24.3907 --11.65 8.13018 -24.1328 --11.4788 8.50117 -23.2482 --12.1581 9.21967 -23.3188 --13.0971 9.11135 -23.2279 --13.8029 8.97546 -22.5626 --14.1024 9.58313 -23.2839 --15.0245 9.44259 -23.7292 --15.1087 9.41592 -22.7526 --15.3262 8.96901 -21.8587 --15.0665 8.90728 -20.9134 --15.542 8.90633 -20.0151 --15.8199 8.48343 -19.0673 --15.5289 9.36219 -18.6891 --15.0782 10.1105 -18.2245 --14.4669 9.80677 -17.5089 --14.9014 9.06404 -17.0326 --15.1635 8.15976 -17.495 --14.9351 7.30085 -16.9297 --15.1475 6.98199 -16.0979 --14.7508 7.91614 -15.9661 --15.0764 7.46294 -15.1466 --14.3953 7.41372 -14.4446 --13.8092 6.65822 -14.8363 --13.292 6.4189 -13.9991 --13.2894 5.75966 -13.1682 --12.5019 5.29636 -12.9255 --11.5011 5.2434 -12.7439 --10.7536 4.70814 -13.0932 --10.4187 3.83934 -13.5491 --10.3923 2.95502 -13.2064 --10.7381 2.88137 -14.0818 --11.2661 3.43146 -14.7193 --11.6551 2.9874 -15.4448 --11.5854 3.91449 -15.7018 --11.5552 4.35131 -16.6595 --11.137 4.74654 -17.4655 --10.4221 5.02237 -16.9458 --9.71197 5.12683 -17.6277 --8.83725 4.83988 -17.2381 --8.88538 4.65888 -16.3297 --9.57604 5.35886 -16.1615 --9.13474 5.73116 -15.3628 --9.13042 6.21202 -14.5436 --9.94948 6.79624 -14.6417 --10.8865 6.48214 -14.7772 --11.9544 6.61477 -14.7121 --11.6597 7.00546 -15.5667 --12.4381 6.8123 -16.1907 --12.4057 6.03222 -15.5426 --11.5273 5.64895 -15.8117 --11.532 5.38656 -16.728 --11.591 5.66589 -17.6646 --12.5932 5.53358 -17.379 --12.6347 5.36413 -18.3777 --12.2989 5.81521 -19.1927 --11.6157 5.14812 -19.0257 --11.5948 5.45521 -20.0043 --11.3668 4.52142 -20.1566 --10.4705 4.69271 -19.83 --9.77194 5.40387 -19.7421 --9.77878 6.36477 -19.61 --9.40138 6.20925 -18.6334 --8.58776 6.4536 -18.0963 --7.74504 7.03884 -18.1918 --7.20188 7.76355 -18.6132 --7.7134 8.33719 -17.9293 --7.35443 7.69153 -17.2412 --6.48074 7.20294 -17.0333 --5.91669 6.64721 -17.5466 --5.20684 6.43124 -18.1012 --5.47036 7.30161 -18.5243 --5.54396 8.14056 -19.0888 --4.79284 8.67187 -18.9327 --4.38714 8.86877 -18.1019 --3.76949 9.70272 -18.1709 --4.48128 10.379 -18.5119 --4.79145 10.7156 -19.4329 --5.18038 9.99577 -20.2104 --5.61257 9.8526 -21.0794 --4.93884 9.52865 -21.7385 --5.20249 8.87644 -22.4878 --5.37311 8.60411 -21.4697 --5.7918 7.87792 -20.8753 --6.6202 7.36896 -20.6852 --7.15142 8.29436 -20.9982 --7.05435 9.33876 -21.2149 --7.96668 9.54404 -20.7737 --8.73077 9.70239 -20.0854 --8.47981 10.5871 -19.681 --8.19693 11.5536 -19.5107 --7.80598 11.9031 -20.3831 --7.56485 11.1827 -21.0652 --7.80432 11.8229 -21.7507 --8.03175 12.296 -22.5631 --7.34928 13.2119 -22.5716 --7.98101 13.34 -23.3127 --8.61221 13.7687 -23.9656 --9.54158 13.5263 -24.185 --9.77004 14.527 -24.1728 --9.43491 14.2821 -23.3086 --9.13346 14.3512 -22.3618 --9.36129 15.3342 -22.4936 --8.3367 15.2938 -22.7589 --7.41589 14.9901 -22.3982 --6.66353 14.3231 -22.4849 --6.49007 14.1959 -23.4769 --6.41634 14.2999 -24.4873 --5.6011 13.7938 -24.1463 --5.91981 12.8627 -23.8923 --6.16215 12.0831 -23.2633 --5.81201 12.4721 -22.3599 --5.5599 12.1475 -21.5351 --5.96835 12.2793 -20.6994 --5.00364 11.8383 -20.6168 --4.64198 12.6928 -20.3398 --4.05812 13.1228 -19.741 --3.60403 12.9907 -18.8149 --3.15329 12.2647 -18.2303 --2.30949 12.6965 -18.5033 --2.55074 12.8643 -19.4554 --1.63642 13.1478 -19.8705 --1.3597 13.6129 -19.06 --1.34937 14.3394 -18.3281 --1.35559 13.4486 -17.9689 --1.3002 12.706 -17.2235 --1.05004 13.1238 -16.3434 --1.49723 13.8118 -15.7247 --2.38258 14.3252 -15.9611 --2.99734 13.607 -16.3238 --2.84211 12.7632 -15.7478 --3.36914 12.0644 -16.1572 --3.9657 11.5672 -15.6938 --3.2478 11.832 -14.9438 --2.99585 10.8357 -15.1468 --2.56491 10.1104 -14.5974 --2.40933 9.13073 -14.3786 --3.36063 9.05637 -13.8779 --4.33247 9.27712 -13.7847 --4.99479 9.30484 -14.5985 --4.84807 8.35826 -15.0281 --5.77462 8.03437 -15.4531 --5.99319 8.74293 -14.8063 --6.31852 9.16294 -15.6597 --6.08742 10.0391 -15.8945 --5.91921 10.9666 -15.5192 --5.76961 11.4011 -16.4502 --5.41827 10.9374 -17.211 --4.81489 10.0796 -17.1079 --4.63718 10.9134 -16.5284 --3.82243 10.3758 -16.8657 --2.85741 10.4849 -16.7408 --2.30615 11.3129 -16.5077 --1.81277 11.2645 -17.3607 --0.840396 11.3652 -17.7354 --0.198197 11.9893 -17.2515 --0.01884423 11.3805 -16.4976 --0.752929 11.207 -15.8391 --1.0341 11.3315 -14.905 --0.714034 11.9221 -14.1348 --1.34841 11.8609 -13.3913 --1.63952 12.7005 -12.9051 --2.18417 12.5998 -13.7095 --2.24902 11.5828 -13.3987 --3.23614 11.4275 -13.7107 --3.74989 10.7502 -13.1799 --4.68411 10.8137 -12.7606 --4.92419 9.8593 -12.4386 --5.75549 9.2036 -12.3514 --6.16583 9.80532 -12.9615 --6.20426 10.475 -13.7062 --6.43772 11.0795 -14.4379 --7.20501 10.6198 -14.8933 --8.0165 10.1688 -14.8465 --8.63629 10.1431 -14.0581 --9.25197 10.5659 -14.7338 --8.81672 10.9947 -15.5471 --9.49481 10.3521 -15.8232 --10.2319 9.74245 -16.2206 --9.89958 10.4054 -16.8952 --10.4335 10.4479 -17.7681 --10.67 9.4728 -17.6017 --10.8786 8.53515 -17.8965 --11.7891 8.45758 -18.2489 --11.8777 7.53139 -18.3992 --12.1713 7.42677 -19.3116 --12.6844 7.29423 -20.1393 --11.7842 7.05778 -20.4534 --11.6284 7.96778 -20.7592 --12.5245 8.31246 -21.1789 --12.0089 9.1548 -21.3868 --11.1327 8.89798 -21.0663 --11.0813 9.88473 -20.9762 --11.6194 9.68921 -20.1269 --12.6093 9.71676 -20.2664 --13.6163 9.79655 -20.0931 --13.6504 10.1861 -21.0249 --13.0311 10.9462 -21.3592 --12.5307 10.5681 -22.1415 --11.991 11.4287 -22.2519 --11.2951 10.6241 -22.3841 --10.678 11.4285 -22.3333 --10.2719 11.149 -23.2077 --9.67635 10.4485 -23.6213 --10.4328 10.2984 -22.9904 --10.6665 9.88724 -23.8537 --11.0712 9.38184 -24.644 --10.9614 9.97458 -25.4246 --11.6713 10.5648 -25.7854 --11.4407 11.5036 -25.6859 --12.2005 12.1474 -25.6939 --11.6101 12.8345 -26.2027 --11.8256 13.7849 -26.1083 --10.8849 13.648 -25.8221 --10.3544 12.905 -25.4385 --9.83372 12.1079 -25.3286 --9.10863 11.9729 -24.5663 --8.24733 12.4259 -24.2467 --7.84933 12.8564 -25.0217 --7.59603 12.4778 -25.882 --6.83581 12.5847 -26.531 --7.30478 12.8352 -27.3951 --7.66747 12.0858 -27.8366 --7.89393 11.1603 -27.4827 --8.84208 10.797 -27.5523 --8.81668 11.7878 -27.7691 --9.54085 11.4194 -28.3533 --9.38809 11.4541 -29.336 --8.95109 11.7855 -30.1588 --8.86157 12.248 -31.1243 --8.84027 11.2373 -31.3378 --8.09185 10.9227 -31.9329 --7.68461 10.8415 -30.9864 --7.34468 9.94694 -30.8145 --7.59725 9.42885 -30.0005 --6.71674 9.43393 -29.4685 --5.81975 9.54084 -29.0788 --5.15482 8.81418 -29.1457 --5.13595 8.75231 -28.1364 --5.53545 9.13414 -27.2412 --5.88517 8.66464 -26.4563 --6.56028 8.22266 -25.8375 --6.46397 7.99074 -24.8309 --6.8106 7.06288 -25.0631 --5.88605 6.65292 -25.0386 --4.94506 6.42313 -25.0747 --4.03398 6.72634 -25.3896 --4.58623 6.2821 -26.0836 --5.2129 5.8494 -26.6915 --5.48835 5.1726 -27.3021 --6.00016 5.57662 -28.074 --5.56169 6.51913 -28.1246 --4.56557 6.6857 -28.1041 --4.89687 6.25895 -29.0359 --4.43688 5.56367 -29.568 --4.52641 4.59313 -29.8936 --5.39333 4.17028 -29.6387 --5.39954 4.90034 -28.9512 --6.33679 4.58825 -29.2605 --6.3002 3.77915 -29.8247 --6.71517 3.07819 -29.1702 --7.60913 3.56664 -29.0199 --8.44848 4.07393 -28.7565 --8.83271 5.01744 -28.4563 --9.11738 5.42913 -29.3571 --10.0974 5.24037 -29.3991 --11.0795 4.97349 -29.4387 --10.5449 5.16459 -28.5236 --11.2049 5.93098 -28.2954 --11.3447 6.43796 -29.1855 --11.067 6.50677 -30.1584 --11.9495 6.53043 -30.6313 --11.7867 5.83286 -29.9358 --12.6141 5.62445 -30.3733 --13.0057 6.50663 -30.5894 --13.6109 6.69925 -29.8516 --13.5891 7.64104 -29.6056 --14.1249 7.4484 -30.3611 --13.5283 7.96846 -30.9664 --12.7007 8.47657 -30.9103 --11.981 8.81888 -30.4023 --11.0093 8.69983 -30.4913 --11.1124 8.59187 -29.5845 --10.3085 8.94883 -29.0734 --10.7784 9.80614 -28.7684 --10.0983 9.64579 -28.0666 --9.70578 10.1412 -27.3079 --9.7016 9.15713 -27.1018 --8.90857 8.46981 -27.0382 --9.29676 8.66718 -26.143 --9.37678 8.1671 -25.2922 --8.93205 8.70872 -24.6296 --9.48431 9.36024 -24.0977 --8.74272 9.45467 -23.4648 --7.91199 9.42553 -22.857 --8.40639 8.93988 -22.0876 --8.53644 8.3689 -21.27 --8.82862 9.29892 -21.0899 --8.63285 9.92067 -21.8582 --9.28205 10.7495 -21.9625 --8.88327 11.1102 -21.0753 --9.65291 11.7436 -20.8835 --9.55643 12.5677 -21.4828 --9.52448 13.2032 -20.7014 --9.03444 13.9323 -20.2626 --8.96044 14.9127 -19.917 --8.22267 15.0851 -19.3193 --7.33625 14.912 -19.4895 --7.88342 14.1668 -19.8706 --7.01692 13.7403 -19.4629 --6.21268 13.3191 -19.9231 --5.5082 13.3579 -19.1838 --6.16723 13.6787 -18.4414 --5.47532 14.4207 -18.3353 --5.3065 13.5481 -17.8596 --5.69651 13.1246 -17.0973 --5.08776 13.1197 -16.3101 --4.38563 13.7633 -16.5989 --4.4488 14.4334 -15.8491 --5.37335 14.6601 -16.0628 --5.87564 13.8002 -15.8378 --6.65798 13.5142 -15.1775 --7.39787 13.3369 -15.8583 --8.11089 13.1368 -15.1876 --8.93282 13.0613 -14.6012 --8.75013 12.0903 -14.6497 --7.79478 12.2616 -14.9781 --7.5959 12.4452 -14.0723 --6.93719 12.1 -13.4016 --7.10599 12.2072 -12.388 --7.68004 11.6434 -11.8283 --7.87251 11.4613 -12.7593 --7.19433 10.7912 -12.5637 --6.33868 11.0757 -12.1074 --6.55863 10.8774 -11.1718 --6.62067 11.2632 -10.22 --6.68299 11.4522 -9.26033 --7.68457 11.3516 -9.34793 --7.55667 11.8853 -10.1947 --7.23066 12.4485 -9.44352 --6.40759 12.7699 -9.82458 --6.21356 12.9267 -8.86006 --5.46219 13.4195 -9.37219 --5.23186 13.7009 -10.294 --5.0249 14.6666 -10.6695 --5.5473 14.6341 -9.81682 --5.70543 15.4688 -10.3522 --5.42229 16.2507 -9.76258 --5.05268 16.6456 -8.89764 --6.01752 16.5732 -8.74238 --6.62911 16.1008 -8.07648 --6.31691 15.9218 -7.16945 --6.75727 16.2534 -6.38673 --7.44906 16.3476 -7.10622 --7.70191 16.6848 -8.02413 --7.36285 17.6295 -7.75691 --7.10702 18.2831 -8.46273 --8.10953 18.3411 -8.26804 --8.69371 19.1442 -8.04799 --8.73203 19.7411 -7.24909 --9.441 19.7927 -6.62153 --8.87665 19.5024 -5.82869 --8.12414 18.9269 -5.73722 --7.39845 18.3899 -6.22259 --7.32706 17.8955 -5.39713 --7.59885 16.9699 -5.83055 --8.32335 16.999 -6.40057 --8.60232 16.1344 -5.9744 --9.25312 15.7062 -6.55112 --9.93262 16.0946 -5.8609 --10.8348 16.2408 -5.32242 --10.7397 15.9873 -4.41068 --10.8483 15.0473 -4.61938 --11.2239 14.4467 -3.81256 --11.2737 14.276 -2.86954 --12.2358 14.1116 -2.89413 --12.252 14.5285 -3.79552 --13.1726 14.591 -3.35383 --12.4961 15.3694 -3.43879 --12.2439 15.7341 -2.58923 --11.3841 15.4578 -2.26473 --11.1036 16.3508 -2.53392 --11.1473 16.9843 -3.34181 --11.0943 17.3355 -4.25812 --10.5575 18.0285 -3.84859 --9.81164 18.5607 -3.76729 --9.02434 19.1694 -3.52172 --9.03875 20.2052 -3.35068 --9.03034 20.2821 -4.30302 --9.90998 20.72 -4.49403 --10.552 21.3906 -4.74543 --10.0491 22.0122 -5.44036 --9.43635 21.3099 -5.83062 --8.70144 20.7891 -6.22122 --8.50298 21.0931 -7.21871 --7.87161 21.7378 -6.8709 --7.66742 22.6654 -7.17604 --7.48931 23.2181 -8.02182 --7.46265 24.2408 -8.19642 --7.14917 23.992 -9.09705 --7.64431 23.5154 -9.85873 --8.35374 24.188 -9.6397 --9.26145 23.7371 -9.60265 --9.69329 24.021 -10.5353 --8.95878 24.6742 -10.6669 --8.92723 24.5451 -11.6794 --9.07898 24.8834 -12.5727 --8.74298 25.7791 -13.0569 --8.07377 25.8316 -13.8465 --7.71686 25.6117 -12.909 --7.40328 25.0727 -13.7173 --6.62004 24.6951 -14.2192 --7.16876 24.1326 -13.6555 --7.98595 23.7591 -13.4645 --7.38097 23.4834 -12.7017 --7.86497 22.7313 -12.2631 --8.06629 21.7182 -12.2309 --8.35686 22.2414 -11.396 --7.83597 22.9864 -11.0938 --6.80798 22.9684 -11.099 --5.84453 23.3532 -11.2588 --5.7992 22.6729 -11.9171 --6.37186 22.4792 -12.6627 --5.62042 22.4701 -13.3353 --5.16033 21.7262 -13.8134 --4.92312 20.9147 -14.3171 --4.34958 21.3089 -14.9457 --3.45974 21.0543 -14.5971 --3.08799 20.1124 -14.7643 --3.52132 19.8524 -15.6208 --4.10587 20.0696 -16.4248 --4.63929 19.2318 -16.3324 --5.56699 19.1843 -16.0752 --5.97637 18.3971 -16.6007 --6.4876 17.9563 -17.2823 --7.40066 18.1673 -16.9129 --7.92915 17.3285 -17.2336 --7.81041 16.321 -17.0412 --8.01089 15.4336 -16.615 --8.40725 16.2607 -16.3026 --8.30766 16.2342 -15.3339 --9.06053 16.0441 -14.5637 --9.94426 15.7435 -14.6289 --9.81075 15.4061 -15.6041 --10.6846 15.8754 -15.7046 --11.4879 15.7415 -16.3153 --11.938 15.6974 -17.211 --12.6911 15.4863 -17.7974 --12.9398 14.4902 -17.6318 --13.0998 14.2006 -16.6606 --13.7845 14.9 -16.4361 --14.5738 14.8816 -15.748 --15.1198 15.6918 -15.6931 --14.6609 16.2475 -14.9097 --14.5919 15.5283 -14.1889 --14.7879 16.277 -13.5707 --15.842 16.2262 -13.4623 --15.7049 15.3865 -13.8956 --15.9816 15.0608 -12.9823 --15.6369 15.5146 -12.1715 --15.7606 14.794 -11.4569 --16.6453 15.1755 -11.3082 --17.2218 15.6922 -12.0367 --17.5977 16.2447 -11.2573 --18.0732 16.8713 -12.0066 --18.2866 16.8079 -13.0375 --19.0086 17.0397 -12.3424 --18.903 17.944 -12.0537 --18.9825 18.2895 -12.9553 --19.6997 17.7232 -13.3911 --20.0717 18.4491 -14.0011 --20.8306 18.6387 -14.5282 --21.6854 18.0822 -14.7946 --22.1024 18.8436 -15.3247 --22.6787 18.0656 -15.3652 --23.034 17.2768 -14.8665 --23.6267 16.5183 -14.9407 --23.0007 15.81 -15.3062 --22.3673 15.8483 -14.5818 --21.5114 15.9443 -14.165 --21.4138 15.2544 -14.7364 --20.5514 15.1988 -15.2355 --20.683 14.5479 -14.4978 --21.3071 14.1725 -15.2447 --22.2635 14.3645 -15.1455 --22.9047 14.0905 -14.3697 --23.8364 14.1286 -14.5894 --23.9613 13.1312 -14.6961 --24.7271 12.5144 -14.9604 --24.8189 12.5871 -13.9736 --25.6619 12.3705 -14.4284 --26.483 12.494 -13.764 --27.3443 11.9703 -13.4754 --27.6551 11.4477 -12.7068 --27.7581 10.4714 -12.4545 --27.7287 10.0806 -13.4089 --28.3284 10.1659 -14.1943 --29.2365 10.1411 -13.9867 --30.0324 10.4924 -14.5021 --30.573 10.729 -13.6865 --31.0133 9.77099 -13.4948 --30.7233 8.86599 -13.8294 --31.1793 8.81603 -12.9566 --31.8783 8.1708 -12.6912 --32.5963 8.09343 -12.0373 --33.4971 8.23352 -12.4577 --33.9419 7.84661 -11.6561 --34.0181 6.87722 -11.7534 --34.6612 6.18256 -11.5629 --35.0742 6.66139 -12.3504 --34.2041 6.08759 -12.5931 --33.4019 6.07228 -13.1654 --32.7463 6.5219 -13.6608 --32.8809 6.31311 -14.6489 --33.618 5.62674 -14.7963 --34.5162 5.7196 -14.7244 --35.282 6.0968 -15.3304 --35.0515 5.45537 -16.1148 --34.2724 6.02933 -16.3637 --33.9339 5.23007 -16.974 --33.1552 5.16241 -17.5752 --33.7516 4.9817 -18.3 --33.6843 5.8228 -18.832 --33.6578 6.75957 -18.5393 --32.7787 6.31146 -18.3152 --31.9556 6.71907 -17.9816 --31.0576 6.42412 -18.096 --30.7205 7.15985 -18.7699 --29.7438 7.33477 -19.027 --29.2126 6.6401 -19.4965 --29.2256 6.42344 -18.4874 --28.3242 6.50571 -18.0186 --28.0767 5.55244 -18.3024 --28.5948 4.86554 -18.8725 --28.3001 5.62413 -19.4981 --27.5485 5.02038 -19.6554 --27.4502 5.72467 -20.4039 --26.8666 6.27561 -19.8473 --26.0651 6.57334 -19.3783 --26.3357 7.47622 -19.3197 --25.9304 8.1933 -18.6886 --26.2324 9.20527 -18.68 --26.2092 8.73711 -19.5578 --25.2089 8.8877 -19.344 --24.844 9.52151 -18.7197 --24.8006 10.5485 -19.0004 --23.9539 10.7528 -19.5711 --23.001 11.2007 -19.4998 --22.6704 12.0216 -18.9145 --23.2087 12.8536 -18.9075 --23.1836 13.0499 -19.8592 --22.3841 13.5373 -19.4646 --21.8722 14.1032 -20.1754 --22.2211 14.8263 -19.5295 --22.2988 15.0292 -20.4628 --21.4158 15.3003 -20.4314 --20.8401 15.8031 -19.8128 --20.2297 15.9837 -19.0716 --20.9956 15.613 -18.5868 --21.2568 14.6864 -18.3197 --21.5641 13.9022 -18.7076 --21.2678 13.3029 -19.441 --20.4719 12.7184 -19.5171 --20.0559 13.5055 -19.123 --20.0186 14.1618 -19.8662 --19.114 13.8345 -20.2094 --18.3413 13.4294 -20.7518 --17.9386 12.5128 -20.5193 --16.9701 12.6392 -20.36 --16.7362 11.7357 -20.6216 --17.3205 11.4166 -19.8312 --16.939 12.1733 -19.2894 --16.2936 11.6888 -18.7263 --15.3265 11.7955 -18.778 --14.8316 11.1882 -18.065 --15.7392 11.3087 -17.6247 --16.012 11.7 -16.7402 --16.3903 10.8736 -16.1296 --15.4026 11.0541 -15.9139 --14.7383 11.5492 -15.2862 --14.2846 12.2994 -15.7144 --14.8362 12.9226 -15.3 --15.4459 12.2681 -14.8004 --14.8314 12.176 -13.9867 --14.0515 11.6611 -14.2213 --13.4492 10.976 -13.718 --13.2327 10.221 -14.4192 --14.0626 10.2318 -15.0111 --13.3039 9.76234 -15.4871 --13.4072 9.14027 -16.2241 --12.7828 8.74219 -16.8863 --12.9779 8.28706 -17.761 --13.2658 7.31958 -17.6865 --13.5936 7.09838 -16.7683 --13.7201 6.34969 -16.1261 --14.6298 5.89118 -16.1166 --15.2543 5.43877 -16.715 --16.0091 4.96097 -17.3208 --16.6034 4.24669 -17.6394 --15.6374 4.0503 -18.0545 --16.0006 3.57473 -17.2105 --15.6712 2.72174 -16.8691 --14.7838 3.21309 -16.6815 --14.1712 3.53582 -17.42 --13.3023 3.16923 -17.0605 --13.3787 2.21152 -17.2254 --13.4559 1.36747 -17.7489 --14.3763 1.78208 -17.9943 --14.6492 2.13757 -17.1416 --14.5477 1.08883 -17.2835 --14.0675 0.6063239 -18.1056 --13.5537 -0.1024331 -17.6276 --12.5668 0.02020193 -17.4539 --11.8988 -0.2837721 -16.743 --10.888 -0.1374441 -16.9168 --10.6578 -0.1781361 -15.971 --10.8687 -0.7140171 -15.2035 --11.2238 -1.22669 -14.4592 --11.4322 -2.06389 -14.988 --12.008 -2.26883 -14.2612 --11.8021 -2.98359 -13.6022 --11.7427 -2.42911 -12.7723 --12.4759 -1.83269 -12.5987 --12.3301 -1.2894 -11.7748 --11.4409 -1.54055 -11.4622 --10.6389 -1.3974 -12.1779 --10.4376 -0.6918561 -12.8097 --9.55442 -0.2919981 -13.1729 --9.05818 -0.8190191 -12.448 --9.32121 -1.74202 -12.3299 --8.78283 -2.51179 -11.9168 --8.66779 -2.72829 -12.9149 --7.82722 -3.14845 -12.4986 --7.10964 -2.49019 -12.4076 --6.8233 -1.53771 -12.2442 --7.37608 -0.8277261 -12.6125 --7.39569 -0.3250271 -11.7675 --6.96381 -0.7737071 -10.9432 --7.75423 -1.45378 -11.1053 --7.92566 -2.36644 -10.8302 --7.25855 -3.06364 -11.2714 --7.00364 -3.87577 -10.7336 --6.15385 -3.99123 -10.2302 --6.46917 -4.33442 -9.35048 --6.85588 -4.28688 -8.45322 --6.92485 -4.22438 -7.43521 --7.84734 -3.73364 -7.31931 --8.4827 -4.499 -7.42994 --8.14458 -4.92797 -6.61065 --7.32791 -4.85503 -5.95261 --6.4179 -5.07963 -6.21829 --6.13383 -4.3385 -5.66193 --6.49289 -3.59732 -6.19215 --6.53558 -3.18173 -7.10875 --5.79542 -2.83778 -7.72254 --4.96306 -2.57088 -7.23495 --5.37551 -3.15559 -6.56679 --5.89014 -2.37465 -6.14468 --5.2015 -2.52328 -5.34671 --4.78255 -1.58928 -5.40413 --4.6808 -0.5926911 -5.26923 --4.17532 0.06954653 -5.79454 --5.13747 0.3046149 -6.00534 --4.77446 0.9149219 -6.78899 --4.93364 -0.05221067 -7.07768 --5.06036 -0.7942051 -6.56268 --5.99724 -0.6720131 -6.74385 --6.46051 -0.8794221 -7.63638 --6.08269 -0.5644811 -8.56686 --5.15936 -1.04869 -8.73595 --4.67341 -1.8987 -8.7444 --5.33618 -2.07015 -9.52868 --5.74312 -3.03071 -9.30882 --6.634 -2.83491 -9.03202 --6.84945 -3.16207 -8.07494 --7.11651 -2.20951 -7.92142 --8.08585 -2.22528 -7.98588 --8.26313 -1.8554 -8.93226 --7.41993 -1.72948 -9.16865 --7.98307 -0.9160551 -9.15461 --8.42946 -0.06280867 -8.87139 --8.68347 -0.3167871 -7.91411 --9.71594 -0.4411641 -7.89211 --10.6843 -0.3265851 -7.79444 --10.3599 0.08134713 -8.58346 --10.2697 0.3620349 -9.52579 --11.0472 -0.08321347 -9.87653 --11.6286 0.3745759 -10.5749 --11.0632 0.4728539 -11.405 --10.8408 0.4587639 -12.2921 --10.9879 0.6791979 -13.3067 --10.7682 0.9769439 -14.1626 --11.8021 0.5710499 -14.2618 --12.4178 1.14122 -14.6624 --11.7973 1.7291 -15.222 --11.1754 1.44258 -15.9362 --10.9324 1.76607 -16.8363 --10.6796 1.01038 -17.4414 --9.93239 1.57646 -17.4858 --9.52978 2.42551 -17.775 --9.81727 3.1704 -17.1129 --8.87173 2.96992 -16.6664 --8.83067 2.79788 -15.6615 --8.05345 3.38484 -15.3465 --7.35256 3.5749 -14.7127 --6.5733 3.55457 -15.3277 --6.44216 4.51285 -15.5744 --5.84389 4.14217 -16.2522 --6.552 4.00952 -16.883 --6.97634 3.32496 -17.4312 --7.39032 3.92426 -18.123 --6.94919 3.90841 -18.9773 --5.99748 3.74981 -18.8278 --6.40755 2.81061 -19.0601 --6.33415 3.43249 -19.9122 --5.37771 3.67652 -20.0107 --5.88406 3.01556 -20.605 --5.17999 2.3568 -20.9473 --5.06615 2.74155 -21.856 --5.26278 3.72677 -21.7879 --4.30002 3.77711 -21.3256 --3.77028 3.35203 -22.073 --3.8274 4.0454 -22.8465 --4.32612 4.81192 -23.2454 --3.9924 5.34391 -23.9519 --3.29951 5.86792 -24.4538 --3.55941 6.78079 -24.0667 --3.66199 7.82679 -23.9944 --3.09838 8.35195 -23.2393 --2.39708 8.93836 -23.7103 --2.81642 8.93499 -24.6212 --3.69678 9.27277 -24.9233 --3.15622 9.38475 -25.7644 --2.52736 10.1475 -25.4687 --2.02056 9.99594 -24.5703 --1.61619 10.6391 -25.1887 --0.575806 10.8752 -25.2638 --0.576208 10.4627 -26.1316 --1.29127 11.0811 -26.4169 --1.2238 11.1625 -27.4079 --2.21955 11.2466 -27.1557 --1.73153 12.1049 -27.1706 --2.23972 12.1476 -28.0146 --1.82364 11.6517 -28.8169 --2.03138 10.7405 -28.3526 --2.77193 10.8821 -29.0649 --2.96615 9.97512 -29.244 --2.76195 8.95002 -29.2814 --2.96837 7.97131 -29.2474 --2.60937 7.98571 -28.2672 --1.71548 7.65307 -27.8894 --2.41524 7.3917 -27.2827 --3.16824 6.96128 -27.7384 --3.58609 6.32467 -28.3408 --3.34451 5.35763 -28.6647 --4.21983 4.97551 -28.3601 --4.67631 4.09073 -28.3093 --4.82122 3.97579 -27.3407 --4.9865 3.04585 -27.69 --4.26534 2.60873 -27.1357 --4.258 3.06644 -26.2343 --5.15702 3.16347 -26.6778 --5.53555 3.49575 -25.8098 --6.47363 3.68964 -26.0133 --6.86433 2.78527 -26.2337 --7.75779 2.39119 -26.1441 --7.80699 2.77001 -27.0486 --7.85402 3.67113 -26.682 --8.72688 3.39714 -27.1076 --9.26433 3.87325 -27.8314 --10.177 3.51913 -27.9967 --10.4123 3.61317 -27.0662 --10.5974 4.05461 -26.1122 --11.1944 4.0148 -25.3849 --11.5127 3.21405 -25.782 --10.9009 2.46984 -26.1587 --11.1829 2.37769 -25.1362 --10.7587 2.135 -24.2284 --9.78555 1.89015 -24.3035 --8.80475 2.04858 -23.9656 --8.38017 2.41382 -23.1069 --9.1574 2.45508 -22.5479 --8.74408 2.10007 -21.6586 --7.78668 2.11055 -21.8428 --6.90519 1.6771 -21.6878 --7.13302 1.59103 -22.673 --7.5773 0.6808489 -22.7767 --7.30064 -0.3216401 -22.8127 --6.49088 0.1078649 -23.1054 --6.05547 -0.6811391 -22.6558 --6.05819 -0.1165251 -21.857 --6.76015 -0.8738481 -21.895 --7.33437 -1.22359 -21.1919 --7.49293 -1.84768 -20.4371 --8.33566 -2.03589 -20.8533 --8.90608 -2.88281 -20.6183 --9.87231 -2.91319 -20.565 --10.2809 -2.44858 -21.3845 --10.5511 -2.5355 -22.3564 --10.9761 -1.7575 -22.8234 --10.652 -1.01868 -22.2269 --10.8785 -0.09519287 -22.3564 --11.6903 0.01200223 -21.7633 --11.8575 -0.9300531 -21.6613 --12.7164 -0.6115241 -21.367 --13.1645 0.2191039 -21.2934 --13.5917 1.13022 -21.0378 --14.1623 0.3625649 -20.6559 --13.4339 -0.2555331 -20.4428 --12.7703 0.4748269 -20.093 --12.4124 1.35699 -20.032 --11.8843 1.54311 -19.1593 --11.4435 2.52362 -19.1964 --10.9504 2.50442 -20.0941 --11.4767 2.26812 -20.9243 --11.7643 1.39854 -21.2397 --12.486 1.86139 -21.7758 --13.0447 2.27963 -21.1384 --13.1638 3.17036 -20.6783 --13.2167 3.36464 -21.6626 --13.3539 3.54612 -22.5999 --12.945 2.9075 -23.3811 --12.6076 3.79019 -23.7185 --12.0983 3.92915 -22.8481 --11.6124 4.52723 -22.1423 --11.1738 4.67255 -23.046 --10.3863 4.06756 -22.9736 --9.81443 3.43132 -22.4432 --9.16133 4.17778 -22.3416 --8.97829 5.10355 -21.8623 --8.60786 4.92606 -20.9822 --8.18039 5.20445 -20.114 --7.42459 4.83994 -20.5671 --6.91487 5.74478 -20.3797 --6.20013 5.15217 -20.2238 --5.53283 5.34937 -19.505 --4.81529 5.64898 -20.1327 --4.98706 5.43502 -21.1138 --3.97241 5.297 -21.2637 --4.3351 5.6571 -22.1392 --4.99583 6.26634 -22.6912 --5.90669 6.05253 -22.8991 --6.38701 6.54929 -23.625 --7.40862 6.86096 -23.8639 --7.51483 5.90886 -23.8326 --8.20067 5.3345 -23.5321 --7.96882 5.37396 -24.5222 --7.46409 4.51346 -24.5182 --6.61179 4.43492 -23.8849 --5.60487 4.44428 -24.1623 --6.04978 3.62774 -24.5164 --6.04976 2.72126 -24.2235 --6.68577 2.89559 -23.5188 --6.13064 2.47416 -22.8191 --5.18717 2.72152 -22.8849 --4.19448 2.76292 -23.0143 --3.72448 2.43844 -23.8854 --3.23201 3.24142 -23.6028 --2.28648 3.43257 -23.3487 --1.47867 3.66174 -22.9332 --2.05349 3.77633 -22.1064 --1.47398 4.54761 -22.186 --0.696783 4.30719 -21.6137 --0.869483 3.4877 -21.1113 --0.377217 2.98478 -20.4102 --0.03700603 2.06934 -20.1661 --0.478077 1.35643 -19.6521 -0.01687707 2.07746 -19.1468 --0.292439 1.76001 -18.2615 --0.209767 0.7147319 -18.3969 -0.573791 0.07830143 -18.2353 -1.36078 -0.5653901 -18.3291 -1.94696 -0.004090036 -18.9971 -2.04215 0.7259949 -19.7355 -1.76368 1.02627 -20.6321 -1.10006 1.11696 -21.3711 -0.817453 2.04055 -21.6373 --0.127485 2.34312 -22.0351 --0.714268 2.20727 -22.8277 --1.55228 2.15886 -23.3863 --1.78083 2.0164 -22.3756 --2.4023 2.35637 -21.7102 --2.04666 2.30657 -20.8 --1.21113 1.75894 -20.5395 --1.03124 0.7672019 -20.473 --1.05343 0.1444739 -21.2389 --0.394021 -0.1776601 -20.6084 --0.07389953 -1.16787 -20.3768 --0.581944 -1.75538 -19.6514 --0.612364 -2.44681 -18.8666 --0.818362 -2.48909 -17.9078 --1.32781 -2.61062 -17.0437 --1.91101 -1.834 -17.3121 --2.57667 -2.03142 -18.0795 --2.04413 -2.23353 -18.8832 --1.66868 -1.438 -19.3491 --1.40644 -0.7900331 -20.1231 --1.57166 0.08864263 -19.7735 --2.19981 0.8604669 -19.9974 --2.78511 1.46902 -20.5377 --3.84372 1.38883 -20.6488 --3.60937 2.1154 -21.4133 --3.02445 1.34139 -21.8372 --3.68985 0.5358409 -21.9488 --4.62719 0.1831939 -22.1096 --5.12174 0.08343353 -22.9469 --4.76847 0.4569399 -23.7974 --5.46121 1.04685 -24.0535 --6.32379 1.2623 -24.4599 --6.21944 0.7822289 -25.3677 --6.44456 -0.1819901 -25.4816 --5.93951 0.1071569 -24.6414 --4.97678 -0.1679141 -24.7357 --4.9974 -0.6186531 -25.664 --5.10653 -1.39953 -26.2785 --4.51117 -1.27568 -27.0773 --4.04899 -1.51147 -26.1824 --4.12228 -0.4955011 -26.2991 --4.64729 -0.08107977 -27.0188 --5.10231 0.7600629 -26.652 --5.59718 1.28566 -27.4049 --6.12703 0.4853809 -27.3447 --6.83257 -0.2407291 -26.9615 --7.35038 0.4825689 -26.4065 --7.21778 1.24268 -25.7504 --7.3245 1.11634 -24.7668 --7.35347 0.1660959 -25.1407 --8.10791 -0.3383031 -24.759 --7.70239 -0.9878641 -25.3411 --8.32342 -1.59023 -25.8182 --7.98929 -2.53591 -25.9186 --8.07641 -3.29097 -25.2649 --7.69529 -3.24653 -24.4139 --8.31085 -2.39995 -24.5227 --7.38956 -2.08627 -24.5449 --7.67036 -1.82566 -23.5838 --8.1021 -1.02404 -23.2032 --8.68283 -1.77197 -22.8547 --8.59697 -2.48785 -22.0829 --9.30183 -3.2078 -22.1508 --9.92702 -3.966 -22.0304 --9.54116 -4.88923 -22.0502 --10.4925 -4.96119 -22.0387 --10.3489 -4.70919 -21.0558 --10.3913 -5.71849 -20.8323 --10.7373 -6.10992 -21.7276 --10.1801 -6.85244 -22.1536 --9.67696 -6.05531 -22.1201 --8.7006 -5.98369 -21.8982 --8.17849 -6.12328 -21.0164 --7.46489 -6.75182 -21.2613 --7.24324 -6.54976 -20.2785 --7.73322 -7.36698 -20.3708 --7.06279 -7.78003 -19.8739 --7.29648 -7.06145 -19.2442 --7.0135 -6.67343 -18.4623 --6.94854 -6.33181 -17.4562 --7.50806 -7.13097 -17.5389 --8.15759 -7.87191 -17.4535 --8.72937 -7.3384 -18.0777 --9.14056 -7.00787 -18.9276 --9.64995 -7.91043 -18.9225 --9.91199 -7.3631 -19.7273 --9.47142 -7.68154 -20.5482 --10.2662 -8.07851 -20.8394 --11.1582 -8.52953 -20.8715 --10.7212 -9.53891 -20.7684 --11.0239 -9.27681 -21.6406 --11.8956 -9.17928 -22.0293 --12.327 -8.29755 -22.2749 --13.0917 -7.68188 -21.9664 --13.3443 -8.56513 -22.4357 --12.7379 -8.89373 -23.1247 --13.3013 -8.15384 -23.4115 --13.2879 -7.19698 -23.0231 --14.1224 -6.91586 -23.6426 --13.3139 -6.79764 -24.145 --13.4842 -7.7032 -24.5346 --12.6531 -7.36776 -24.2552 --11.6524 -7.14151 -24.3772 --11.2488 -6.25811 -24.2657 --11.387 -6.09491 -23.2574 --11.6474 -6.20918 -22.3023 --11.9277 -6.71253 -21.5029 --11.7672 -6.40091 -20.573 --11.3743 -6.59285 -19.5797 --10.7207 -6.79961 -18.8091 --11.2763 -6.33703 -18.123 --10.7561 -5.68487 -18.6585 --10.5342 -4.78076 -19.0594 --9.95742 -4.13113 -18.5441 --10.4737 -3.31963 -18.9365 --10.6685 -2.68903 -18.2338 --10.887 -1.7365 -17.9972 --11.452 -1.01273 -18.1522 --11.1847 -1.25594 -19.1097 --12.0307 -1.77306 -19.1736 --12.8225 -1.49943 -18.7032 --13.8416 -1.65464 -18.5113 --13.4999 -2.09367 -17.709 --13.0667 -3.09287 -17.6842 --13.3936 -3.62376 -16.8355 --12.6112 -3.22349 -16.3307 --12.5986 -2.25392 -16.0001 --12.3355 -1.7792 -16.8464 --11.3812 -2.13978 -16.7547 --10.531 -2.60804 -16.5696 --10.3785 -1.66827 -16.861 --9.89684 -1.24609 -17.67 --9.52174 -0.3540031 -17.3059 --9.72908 0.5838319 -17.5796 --9.48023 0.3136609 -18.5243 --8.80644 0.4816039 -19.1793 --8.24908 0.2286959 -19.9682 --8.05902 1.10012 -19.5216 --7.1688 0.7314319 -19.8173 --6.54267 0.8675609 -20.6536 --5.62662 1.26323 -20.5238 --5.90205 1.57938 -19.7461 --5.46748 2.03302 -18.9582 --5.0562 1.91884 -18.0211 --5.91616 2.29666 -17.7967 --6.59968 1.76066 -17.2503 --7.39147 1.13801 -17.1898 --7.61184 0.1386269 -17.2255 --7.26343 -0.7531761 -17.0601 --6.50474 -0.1313381 -16.7553 --6.06607 0.7909319 -16.7587 --6.66957 1.22931 -16.2108 --7.20544 0.9500489 -15.4237 --7.20934 0.2764489 -14.7218 --7.73708 -0.4985331 -15.1934 --8.28774 -1.29515 -15.5841 --8.11202 -2.10331 -14.9913 --8.73927 -1.47665 -14.5385 --9.56872 -2.03782 -14.4168 --10.2425 -2.69415 -14.6572 --10.9558 -3.36471 -14.3407 --11.3094 -4.3678 -14.3872 --11.452 -5.17618 -13.8347 --10.589 -5.73436 -13.9296 --11.0839 -6.58628 -14.0863 --12.0543 -6.78724 -14.2446 --11.9776 -7.71024 -14.6125 --12.9249 -7.6348 -14.3614 --13.6528 -8.35528 -14.0165 --13.7415 -8.71996 -14.9387 --14.4453 -8.39914 -15.5505 --14.5019 -9.42314 -15.5186 --14.3219 -9.78924 -16.4429 --14.6684 -10.4865 -17.0748 --14.7497 -9.90494 -17.9074 --15.0881 -9.70623 -18.8198 --14.702 -10.6158 -18.8908 --15.4085 -11.1206 -18.3204 --15.2795 -12.0479 -18.1841 --15.1234 -13.0117 -18.174 --14.6872 -12.9087 -19.0886 --13.9387 -12.4371 -19.3726 --14.0753 -11.4575 -19.6138 --14.3704 -11.9884 -20.4366 --13.4589 -12.4222 -20.5071 --12.5297 -12.0092 -20.6385 --12.6467 -12.7968 -21.2149 --12.1287 -13.6137 -21.385 --11.637 -13.2803 -22.2616 --10.9352 -13.4481 -22.8486 --10.7778 -14.4313 -22.8161 --10.2828 -14.5939 -23.6909 --11.1189 -14.0112 -23.9474 --11.5471 -13.0313 -24.1451 --12.1349 -13.415 -24.83 --11.8194 -13.6157 -25.822 --11.3534 -12.8346 -25.5698 --11.6247 -11.9632 -25.2023 --12.5283 -11.8303 -25.0344 --13.124 -11.9309 -24.1865 --13.5736 -11.0282 -24.506 --13.1856 -10.4954 -25.2868 --12.6276 -10.6937 -24.4525 --12.4765 -9.72747 -24.4072 --12.5294 -9.17438 -25.2038 --11.5615 -9.32736 -25.3386 --10.9793 -9.06238 -24.5746 --10.7861 -8.52407 -23.712 --10.0703 -9.13524 -24.0782 --10.4641 -9.42067 -23.2308 --11.2604 -9.98327 -23.3849 --10.6337 -10.7409 -23.7521 --10.4782 -11.134 -22.8782 --10.1941 -11.959 -22.4728 --9.99278 -12.6765 -23.2274 --10.1488 -12.4593 -24.259 --9.16389 -12.3275 -24.4171 --8.8463 -13.3131 -24.4965 --8.08752 -13.6097 -25.0685 --7.40153 -12.9535 -24.705 --6.62501 -13.6417 -24.7005 --6.26886 -12.6923 -24.7874 --6.49263 -12.3014 -23.9173 --5.9661 -11.3841 -23.817 --5.0069 -11.4474 -23.596 --4.20432 -11.9681 -23.3049 --4.3098 -12.1121 -22.3226 --3.37255 -11.9931 -22.7151 --2.55201 -11.6202 -22.3169 --2.36016 -12.3245 -23.0359 --1.66432 -12.4937 -22.3212 --0.877678 -13.0437 -22.2393 --0.143644 -12.9921 -21.5963 --0.143266 -13.347 -20.6835 --0.456282 -12.4764 -20.3587 --1.25598 -12.7606 -19.8421 --0.824622 -12.0684 -19.3582 --0.483981 -12.0755 -18.3567 --0.936557 -12.4102 -17.468 --1.28092 -11.6395 -17.0039 --1.86067 -10.8449 -17.2355 --2.43344 -11.1541 -17.9991 --2.25004 -11.7552 -18.8705 --2.74585 -11.4793 -19.705 --2.409 -10.5562 -20.0025 --3.2061 -10.0308 -20.276 --2.60351 -9.15348 -20.2096 --1.82688 -8.76926 -19.7009 --1.23887 -9.17842 -20.3841 --0.80811 -9.76637 -19.6578 --0.61057 -9.92543 -18.6508 -0.249303 -10.2977 -18.8486 -0.947343 -10.84 -18.3738 -1.67424 -10.8665 -19.0461 -1.82808 -11.8291 -19.2771 -2.57676 -11.5885 -18.6974 -2.30704 -10.9078 -17.9631 -2.55259 -11.6755 -17.3141 -2.94101 -11.7524 -16.4726 -3.15902 -10.8097 -16.3725 -3.31583 -9.87306 -16.1581 -2.43309 -9.54103 -16.4568 -2.32595 -10.0829 -17.2724 -1.56159 -10.6308 -17.0705 -1.61828 -10.3207 -16.1431 -1.81629 -9.6351 -15.3422 -1.79685 -10.5947 -15.0251 -2.30098 -11.3474 -14.8 -2.36427 -11.6409 -15.702 -3.29344 -11.7135 -15.2915 -3.77695 -12.6143 -15.1328 -3.48812 -12.2182 -14.1901 -2.60778 -12.739 -14.158 -2.97343 -12.5772 -13.2364 -3.7935 -12.9617 -12.9564 -4.59724 -13.3579 -12.6276 -5.52603 -13.3726 -12.3469 -5.82441 -12.3813 -12.0898 -6.76253 -12.455 -12.3918 -7.30936 -12.0032 -11.6409 -7.67569 -11.2004 -12.1933 -7.82304 -11.2496 -11.1677 -8.5846 -11.7688 -11.5204 -8.84253 -12.0202 -12.4776 -8.81581 -11.1792 -13.0266 -8.8424 -10.4253 -13.6648 -8.43789 -10.864 -14.4582 -8.15855 -11.836 -14.2218 -7.40815 -11.1984 -14.39 -7.50815 -10.3493 -13.833 -7.73919 -9.78851 -13.0602 -8.69194 -9.5251 -12.6894 -8.8771 -9.51789 -11.6972 -8.4554 -9.15536 -10.8237 -8.87759 -10.052 -10.5062 -8.65496 -10.61 -9.72589 -8.62205 -11.5521 -9.44363 -8.2884 -12.3513 -9.05721 -7.68595 -12.8646 -8.47714 -6.93661 -12.8435 -9.22012 -6.55986 -13.6916 -9.54576 -6.70145 -13.7537 -10.5393 -7.39232 -14.4503 -10.3409 -7.76018 -14.8882 -9.4393 -7.56342 -14.7948 -8.53601 -8.38479 -14.2832 -8.25175 -7.91057 -14.1773 -7.39615 -6.93806 -14.0688 -7.4368 -7.09775 -15.0221 -7.45542 -7.5277 -15.7643 -7.03764 -7.10024 -16.2367 -7.8377 -6.39862 -16.5571 -7.24068 -6.45542 -16.6141 -6.27711 -6.9382 -15.7375 -6.08447 -7.54399 -16.4932 -5.85333 -8.38355 -16.6557 -6.5119 -8.98168 -15.8332 -6.4327 -9.59853 -15.0467 -6.53628 -10.4048 -15.5745 -6.16371 -10.3533 -14.7571 -5.60759 -9.40528 -14.7894 -5.30358 -9.78853 -14.4462 -4.4502 -9.22517 -15.1867 -4.28488 -8.46034 -15.8291 -4.64717 -7.97392 -15.9049 -3.84282 -7.23768 -16.4916 -4.00835 -7.14843 -17.3246 -3.62494 -6.26529 -16.9677 -3.20357 -6.9008 -16.3477 -2.72829 -6.29827 -16.9441 -2.11066 -6.56759 -16.2965 -1.39074 -6.45277 -15.3779 -1.73354 -6.18603 -14.8944 -0.8646459 -7.20886 -14.7399 -0.7031989 -7.20508 -15.4899 -0.03741148 -7.87081 -15.8131 -0.6274159 -8.56897 -15.4552 -1.26276 -8.08718 -16.2482 -1.64878 -8.01027 -16.9547 -2.34229 -8.6823 -16.2388 -2.55132 -9.53846 -16.6617 -2.1021 -10.4549 -16.948 -1.76569 -10.6094 -17.9503 -1.65629 -10.3003 -18.6244 -2.33813 -10.9283 -18.3665 -3.0082 -10.8666 -17.4326 -2.93123 -11.2107 -17.0107 -3.82966 -12.0806 -16.6559 -3.38857 -11.2798 -16.0391 -3.23827 -11.3702 -15.2834 -3.81482 -10.9111 -15.0232 -2.93437 -10.234 -15.7092 -2.69967 -9.54151 -15.2703 -2.16359 -8.62893 -15.0166 -2.59885 -7.91824 -14.6397 -2.01552 -8.41877 -13.7612 -1.61467 -7.86414 -12.9334 -1.35217 -6.86709 -12.918 -1.23862 -6.99661 -13.1055 -0.2396639 -6.37191 -12.6925 0.4544401 -7.21537 -12.155 0.6467831 -6.96755 -11.2098 0.6621711 -6.10012 -11.4678 1.09045 -5.18656 -11.7317 1.05229 -4.64201 -12.6029 0.9085221 -3.96073 -12.6907 0.1999071 -4.24115 -12.9963 -0.7029599 -4.14116 -12.1537 -1.30164 -4.41584 -11.3046 -0.7857039 -4.54614 -10.7535 -1.60206 -4.96966 -11.0075 -2.4678 -4.56578 -10.0279 -2.31058 -3.99097 -10.0968 -3.13683 -4.38046 -10.1602 -4.05287 -3.44935 -10.3088 -4.42954 -2.75922 -10.6561 -3.796 -3.15894 -11.4051 -4.3193 -3.86987 -11.3728 -4.95634 -4.73141 -11.604 -5.38043 -4.71704 -11.9217 -4.41599 -5.00136 -11.819 -3.44411 -5.93799 -12.0209 -3.2228 -6.53213 -11.2204 -3.08825 -6.91413 -10.56 -3.59847 -7.03893 -10.2475 -2.64763 -7.54125 -9.42891 -2.79159 -7.77987 -9.33016 -1.81889 -8.37191 -8.94872 -1.08869 -9.33152 -9.42079 -1.02123 -9.55304 -8.45991 -1.26295 -10.1561 -8.78401 -2.04645 -11.1472 -8.49093 -1.9784 -11.0882 -8.27614 -0.9747249 -11.6988 -8.06292 -0.2589369 -12.0617 -7.46132 0.4891011 -13.0565 -7.34464 0.5661621 -13.3426 -8.28816 0.7858061 -14.2119 -7.91538 0.8524281 -14.266 -8.02555 -0.1710859 -13.3694 -7.84711 -0.5781579 -13.4122 -7.13814 -1.357 -12.4209 -6.788 -1.50552 -11.9655 -7.01482 -2.42397 -12.0363 -6.08248 -2.70237 -11.5488 -5.65784 -3.53724 -10.6407 -5.83002 -3.09309 -10.0679 -5.53119 -3.79976 -9.53158 -6.28542 -3.78973 -8.59791 -5.90835 -3.61802 -7.79096 -5.42077 -3.51839 -7.60621 -4.9503 -2.66599 -7.78089 -4.73546 -1.68444 -6.86221 -5.18376 -1.74862 -6.09004 -5.74975 -1.38276 -5.13523 -5.83403 -1.73495 -4.29457 -6.01257 -1.21094 -4.31118 -5.17223 -0.7511719 -3.91306 -4.18338 -0.7061149 -3.70608 -3.54983 -0.01380658 -3.35511 -4.00323 0.8552491 -3.67106 -4.87979 1.17929 -3.57215 -5.48052 1.9717 -4.39092 -4.82273 2.03693 -5.05281 -4.20025 1.69458 -5.67759 -3.96331 0.9142551 -6.47147 -3.33585 1.02416 -7.27254 -3.50517 1.57748 -7.42827 -3.41891 0.6020611 -6.69442 -3.33049 -0.02872248 -6.53198 -4.00995 -0.7389029 -6.60142 -4.62446 0.04610632 -6.70687 -5.57994 0.01449072 -7.05457 -5.85488 -0.8878029 -7.66146 -6.314 -1.49332 -8.00027 -7.28499 -1.30876 -8.57763 -7.59813 -0.5547109 -8.86358 -8.53546 -0.3417539 -9.00317 -9.06635 0.5594771 -8.30789 -9.57841 1.15268 -7.38742 -9.70226 0.6961601 -6.86897 -9.86302 -0.1731819 -6.58268 -8.95046 -0.4952539 -6.44067 -8.51472 -1.37293 -5.59091 -8.89991 -1.08258 -5.23648 -8.26992 -1.81345 -5.1861 -8.51143 -2.78537 -6.09208 -8.10927 -2.67162 -7.03601 -7.98396 -2.62204 -6.77415 -7.30499 -3.36455 -7.82985 -7.38092 -3.39608 -8.73781 -7.07884 -3.11437 -8.97148 -7.85212 -2.6308 -9.58131 -8.08004 -3.34803 -8.6426 -8.44359 -3.58101 -9.08103 -9.17499 -4.07645 -8.55998 -10.0267 -4.15071 -9.0453 -10.4298 -4.96676 -8.51897 -9.57066 -5.25595 -7.69199 -9.72929 -5.82812 -7.57013 -10.2593 -6.68073 -8.08105 -10.8022 -7.25719 -8.32954 -10.416 -8.14212 -8.23525 -9.52461 -8.37869 -9.26845 -9.50178 -8.11719 -9.14069 -8.50732 -7.90363 -9.16327 -7.72532 -7.21815 -9.83255 -7.58466 -7.94662 -10.1991 -8.00796 -7.13177 -10.4307 -8.90692 -7.39468 -11.4014 -9.13696 -7.48312 -11.7537 -9.93861 -6.95195 -10.8615 -9.96528 -6.5613 -10.2662 -9.27542 -6.1077 -10.5123 -9.9064 -5.33012 -11.1876 -9.23873 -4.9554 -10.4814 -8.52063 -5.02168 -10.0601 -7.76095 -5.51943 -9.32095 -7.31692 -5.03026 -8.66063 -6.83595 -5.58032 -7.96648 -6.17924 -5.24486 -7.2028 -5.60568 -5.03075 -6.88888 -5.57903 -5.9449 -7.36905 -5.04168 -6.54782 -6.69727 -4.25686 -6.54668 -5.75908 -4.48956 -6.36231 -5.11415 -4.49833 -7.14939 -5.74159 -5.33049 -7.00516 -5.65625 -6.36623 -6.84081 -4.93005 -5.89934 -6.39083 -5.64791 -5.5818 -5.72945 -5.46573 -6.22026 -4.97413 -5.71861 -7.08522 -5.42383 -5.36125 -7.864 -4.90879 -5.35857 -8.76861 -5.35921 -4.4655 -9.2829 -5.13587 -4.90013 -9.4516 -6.07981 -4.86943 -10.2455 -5.66286 -3.84154 -10.3872 -5.65353 -4.03772 -11.1442 -6.38544 -3.0985 -10.998 -6.50588 -3.66772 -10.4807 -7.1692 -3.38625 -9.8332 -7.90543 -2.80248 -9.06254 -7.98907 -3.04307 -8.43376 -7.26475 -3.94868 -8.67012 -6.94741 -4.60957 -8.72689 -7.6913 -5.37152 -9.33758 -7.44218 -6.23932 -8.81815 -7.23745 -6.36899 -8.44352 -8.11641 -6.49601 -8.37431 -9.10603 -6.65328 -9.20643 -9.43752 -7.63537 -9.21536 -9.13509 -8.13671 -8.4072 -8.70674 -8.6593 -7.56868 -8.88272 -9.51259 -8.00875 -9.09746 -9.39162 -8.78782 -9.75098 -10.2894 -8.41411 -9.75635 -10.1519 -7.43656 -10.0205 -9.44544 -7.12849 -10.5546 -9.84334 -6.3273 -10.0665 -10.6508 -6.73696 -10.5416 -11.1715 -7.51566 -10.9749 -12.0509 -7.50892 -10.5664 -12.5633 -8.36977 -10.6608 -13.2917 -8.98368 -10.4919 -13.3217 -9.57413 -11.3705 -12.9205 -10.1612 -10.7109 -11.9945 -10.1179 -10.4775 -11.951 -10.7835 -9.66425 -11.1633 -10.1636 -9.62402 -10.449 -10.6962 -10.2006 -10.3419 -10.9033 -11.1582 -10.6211 -9.89502 -11.0539 -10.5029 -9.91881 -12.0405 -9.91344 -10.5871 -12.533 -10.1415 -11.431 -12.0927 -10.2006 -11.3678 -13.1303 -11.0206 -11.6942 -12.6199 -10.476 -12.4276 -12.3438 -11.3275 -12.4508 -11.7907 -10.9038 -13.29 -11.7643 -10.1675 -13.0616 -11.0871 -10.8015 -13.4942 -10.4659 -10.387 -12.7948 -9.83815 -10.1815 -13.1578 -8.89406 -11.1659 -13.3811 -8.89382 -12.1579 -13.3209 -9.0368 -12.9412 -13.6016 -9.68723 -13.8545 -13.6618 -10.0882 -13.5176 -14.4636 -10.5042 -13.5372 -15.3427 -11.0052 -14.2379 -15.4298 -10.2369 -14.343 -15.7325 -9.31888 -13.5825 -16.3571 -9.32601 -13.5393 -16.7316 -10.2558 -12.8635 -17.3462 -10.6065 -13.5094 -18.0626 -10.4759 -13.0771 -18.5991 -11.1994 -13.8581 -19.2286 -11.1324 -14.3682 -18.9506 -11.9642 -13.793 -19.3385 -12.7049 -13.1012 -19.8477 -13.1889 -13.6837 -19.6585 -13.9591 -14.2178 -18.757 -13.8423 -15.0028 -18.2931 -13.4463 -14.5492 -17.7808 -14.1968 -13.6744 -17.7347 -13.7443 -14.1039 -17.272 -13.0026 -13.9141 -16.288 -12.7834 -12.9323 -16.4217 -12.4142 -12.8443 -17.2553 -11.9513 -12.1043 -16.5585 -11.5892 -11.5025 -15.8723 -11.2345 -10.9528 -15.458 -11.9245 -11.8432 -14.9268 -12.0277 -12.0531 -13.9814 -12.2129 -12.7299 -14.2439 -11.5528 -11.9269 -14.2866 -10.9462 -12.3234 -13.3737 -10.8919 -13.0738 -13.202 -11.4229 -13.1983 -12.8561 -12.3366 -13.5634 -12.1887 -11.7304 -14.2314 -11.4556 -11.8367 -14.9035 -11.8938 -12.4331 -15.0642 -11.402 -13.3015 -15.9437 -11.3659 -12.8802 -16.9942 -11.1167 -12.7179 -16.5841 -10.3728 -12.1884 -16.2366 -10.1869 -11.2895 -15.8715 -10.601 -10.4364 -15.098 -10.8969 -9.89738 -15.162 -11.8246 -10.3704 -14.999 -12.5722 -9.72839 -14.2773 -12.0192 -9.40972 -14.2035 -12.2367 -8.47922 -15.1465 -11.9505 -8.69266 -16.1651 -11.8852 -8.58495 -17.0461 -11.9676 -8.01577 -17.1838 -11.7005 -8.96081 -17.7621 -12.3705 -9.31126 -17.8324 -12.6803 -8.43652 -17.4395 -13.5977 -8.2515 -17.371 -13.5056 -7.27658 -17.697 -13.2494 -6.3019 -18.0262 -12.3565 -6.01589 -18.4708 -12.2315 -6.89595 -19.4783 -12.0107 -7.01584 -19.4295 -12.1998 -7.95609 -19.3597 -13.1947 -7.88341 -18.5657 -13.5319 -8.43073 -18.805 -14.1393 -7.72182 -19.4479 -14.6613 -8.26357 -20.1238 -15.3463 -8.13733 -21.0212 -15.2858 -7.74005 -21.5275 -16.077 -7.32583 -20.7691 -16.7182 -7.60817 -20.0434 -16.9472 -8.32499 -20.1211 -16.2948 -9.09327 -19.2413 -16.1437 -9.54523 -19.2876 -15.1832 -9.61484 -18.6011 -14.907 -9.0201 -17.7281 -15.2275 -8.56614 -16.8923 -15.5855 -9.07284 -16.081 -15.2415 -9.53921 -15.9845 -16.1793 -9.7063 -16.8438 -16.6794 -9.84755 -17.3405 -15.8706 -10.2263 -18.0538 -15.7868 -9.62154 -18.6771 -15.5842 -10.4056 -19.4133 -15.5924 -11.1085 -19.4698 -16.237 -11.8988 -18.462 -16.4008 -12.1568 -17.5854 -16.0136 -12.3078 -16.7478 -15.4853 -12.4281 -16.995 -14.6227 -11.959 -17.1927 -13.9676 -11.2897 -17.0253 -13.5483 -10.4025 -16.9613 -12.9715 -9.60839 -16.6911 -12.1332 -10.163 -17.0967 -11.8812 -11.0523 -17.138 -12.2771 -11.9959 -17.0523 -12.9294 -12.8103 -16.513 -13.6018 -12.4003 -15.5347 -13.8245 -12.433 -15.1871 -14.6953 -12.1941 -14.7378 -15.6371 -12.0042 -15.1014 -15.5918 -11.0842 -15.1467 -16.4987 -11.4604 -16.0669 -16.775 -11.1168 -15.6836 -17.4002 -10.4479 -16.447 -18.1136 -10.1934 -17.3356 -17.7362 -10.373 -17.2965 -18.6071 -9.74915 -16.7959 -19.3415 -10.1203 -15.949 -19.8304 -10.3409 -15.2045 -19.1408 -10.3459 -15.2186 -18.6679 -11.2383 -15.3279 -19.405 -11.8706 -16.0409 -18.9153 -12.4059 -16.7905 -18.8284 -11.7772 -16.893 -17.9398 -12.2336 -17.4359 -17.9876 -11.4317 -18.1628 -18.6201 -11.5541 -18.3827 -17.8354 -12.1461 -19.1593 -18.4759 -12.1199 -19.506 -19.4437 -11.9901 -19.3985 -20.2181 -11.3532 -18.6832 -20.7344 -11.1277 -18.3844 -21.6171 -10.8795 -19.1305 -22.2833 -11.2086 -19.9494 -21.6721 -11.0535 -20.3045 -20.8299 -11.5303 -20.6344 -20.8836 -10.5866 -20.2441 -20.8023 -9.62064 -20.4938 -20.843 -8.67102 -21.3998 -20.417 -8.81347 -21.9043 -19.9425 -8.0207 -21.4972 -20.4296 -7.24466 -21.1938 -21.2682 -6.94792 -20.306 -21.521 -6.69856 -20.1968 -20.5726 -6.42844 -20.0923 -19.5479 -6.38618 -19.2874 -20.0845 -6.52706 -19.5102 -20.5403 -5.60411 -18.5223 -20.5964 -5.76013 -18.021 -20.3406 -4.94868 -18.5771 -20.3351 -4.27859 -18.3386 -19.3562 -4.02526 -17.6744 -19.7346 -3.25588 -17.9455 -20.6628 -3.05037 -17.1369 -20.3427 -2.47726 -17.1675 -21.2103 -2.88548 -16.5949 -20.8714 -3.55979 -16.5705 -21.0056 -4.5522 -15.6983 -21.2738 -4.88471 -15.1821 -20.6324 -5.44226 -15.2781 -20.8128 -6.40552 -16.1035 -21.4459 -6.35505 -15.6041 -21.8431 -7.17012 -15.8767 -21.6715 -8.17596 -16.0761 -22.4329 -8.79514 -16.7757 -22.347 -9.38504 -15.8505 -22.2669 -9.77472 -15.2229 -21.4232 -9.77967 -14.2716 -21.0862 -9.79212 -14.1804 -21.8975 -9.30797 -13.6295 -21.9072 -10.181 -13.2349 -21.6702 -11.0806 -12.6004 -21.2858 -11.7254 -13.2407 -21.123 -12.4796 -12.4252 -20.5434 -12.3969 -11.6538 -20.0156 -11.8447 -11.2837 -19.0747 -11.5967 -11.61 -18.3593 -10.9807 -11.1581 -17.7233 -11.6149 -10.7744 -17.1943 -12.3802 -10.0304 -16.664 -12.6816 -10.6052 -16.7103 -13.4848 -10.4967 -17.5918 -13.9574 -10.0227 -17.9619 -14.845 -10.9374 -17.6287 -15.0543 -11.8211 -17.5962 -14.6991 -12.3735 -18.3216 -15.0652 -12.953 -18.1758 -15.8707 -12.1676 -18.3893 -16.3975 -11.8537 -17.4328 -16.4338 -11.692 -16.7108 -17.146 -12.0428 -16.1004 -17.8951 -12.6691 -15.4202 -18.1985 -11.6907 -15.2116 -18.3959 -11.3697 -14.4137 -18.8619 -10.7552 -13.8704 -18.3441 -11.0367 -13.8112 -17.3748 -11.8756 -13.6262 -17.8578 -12.8288 -13.4857 -18.179 -13.6459 -13.0231 -18.4467 -12.9723 -12.2996 -18.2031 -12.4534 -12.5593 -19.0844 -11.6648 -12.8487 -19.6514 -11.2092 -12.6971 -20.5448 -10.7487 -11.8201 -20.1334 -10.8937 -11.3722 -21.0044 -10.7009 -10.4508 -21.2679 -9.69529 -10.4289 -21.4727 -9.05949 -9.76 -21.1737 -9.29175 -8.77412 -21.4394 -9.92717 -9.00838 -22.1707 -10.7098 -9.13546 -22.7047 -11.1274 -8.98838 -23.5885 -10.6282 -8.84405 -24.5231 -10.2736 -8.5995 -25.4573 -10.7571 -9.05496 -26.1894 -11.7235 -9.19945 -26.5783 -12.038 -8.96956 -25.689 -12.434 -9.42547 -24.9038 -12.3539 -10.4895 -24.999 -12.3068 -11.4339 -25.01 -11.4115 -11.2497 -25.4261 -10.4777 -11.3579 -25.6515 -10.3325 -10.3294 -25.3209 -9.9904 -10.2232 -24.3782 -9.0149 -10.1112 -24.204 -8.1923 -10.1255 -23.6275 -7.71534 -9.31333 -23.3709 -7.10703 -9.07895 -24.196 -6.36254 -9.52666 -23.6437 -5.48575 -9.94006 -23.5653 -4.4855 -10.0848 -23.6982 -4.55219 -9.8755 -24.7236 -5.03996 -10.6665 -25.1191 -5.71951 -9.88415 -25.2155 -6.38372 -10.5937 -25.0992 -6.04027 -10.7708 -24.1219 -6.52838 -11.2158 -23.3637 -5.84321 -11.9558 -23.4396 -4.82979 -12.1253 -23.7253 -4.18847 -12.7165 -23.2207 -3.36575 -12.8884 -23.6483 -3.53699 -13.8485 -23.5635 -2.57767 -13.3872 -23.6244 -2.82372 -14.0861 -24.3806 -2.29729 -13.9253 -25.2147 -1.70206 -13.5929 -25.9415 -0.679832 -13.6076 -26.0561 -0.624631 -12.6524 -25.8032 -0.363763 -12.7929 -24.8744 --0.553066 -13.1349 -24.9577 --1.08198 -12.5739 -24.318 --1.18515 -11.6178 -24.6602 --1.53364 -10.7374 -24.704 --1.44942 -10.1147 -25.5357 --1.89679 -10.5634 -26.3497 --2.77312 -10.6566 -26.0663 --2.58796 -11.4316 -26.6232 --3.45545 -11.7596 -26.9972 --4.49246 -11.8389 -27.1338 --4.73709 -11.9121 -26.1114 --5.26404 -11.1867 -25.6341 --4.82201 -10.3591 -25.2223 --4.59079 -9.45452 -25.6798 --4.30582 -8.57349 -26.0146 --4.13153 -8.63267 -27.0338 --4.93398 -8.20025 -27.4668 --5.40559 -8.62589 -26.6373 --5.97947 -8.217 -25.9441 --6.10227 -7.52326 -25.2308 --6.02459 -8.21388 -24.4846 --5.17923 -8.19067 -24.9265 --4.26758 -8.17787 -24.4326 --3.31304 -8.50231 -24.3601 --2.37386 -8.81591 -24.6847 --2.14763 -8.49457 -25.6232 --2.47493 -9.11257 -26.3064 --2.43499 -8.24223 -26.7642 --2.05686 -7.82373 -27.5694 --2.87996 -7.30278 -27.8501 --2.47467 -6.86599 -28.7091 --2.55547 -6.17227 -29.4823 --2.77028 -5.51532 -30.2266 --3.56456 -5.22332 -30.6832 --4.46566 -5.00346 -31.0947 --4.25684 -5.90501 -31.4851 --4.83914 -6.12385 -32.2307 --4.23706 -6.67659 -32.8404 --5.02763 -7.0392 -33.3756 --5.41441 -6.25851 -33.7622 --5.62017 -6.53651 -32.8166 --5.9776 -5.58788 -32.7651 --6.78577 -5.22067 -32.1989 --7.22698 -5.84146 -31.5705 --6.80498 -5.29561 -30.879 --7.08258 -4.40809 -31.1662 --6.25854 -3.98036 -31.5403 --6.20669 -3.9328 -30.541 --5.2917 -4.1839 -30.622 --5.44181 -5.17917 -30.6533 --5.36446 -5.58224 -29.8194 --5.44892 -5.74942 -28.8561 --5.52172 -5.69574 -27.8393 --5.34708 -4.78328 -27.4012 --4.98305 -4.04673 -27.8924 --4.00026 -3.84221 -27.7686 --3.34843 -3.10239 -27.3892 --3.95654 -3.45567 -26.6991 --4.58625 -3.92136 -26.1203 --5.23571 -4.67152 -26.0901 --4.60115 -4.62578 -25.2468 --5.13497 -5.08735 -24.6006 --4.9594 -5.95682 -25.0332 --4.58028 -6.17099 -24.1252 --3.66113 -6.13427 -23.6629 --3.00388 -5.51385 -24.1295 --2.9284 -4.97053 -24.9508 --2.31679 -4.57201 -25.5148 --1.481 -4.14728 -25.4206 --1.49622 -3.21439 -25.715 --1.91179 -3.4969 -24.8789 --2.89859 -3.54596 -24.7028 --3.4522 -2.81949 -25.1813 --3.41464 -2.37489 -24.2725 --2.87868 -2.44938 -23.3732 --1.97259 -2.46578 -23.6949 --2.32006 -2.19155 -24.5702 --1.92087 -2.19526 -25.4738 --1.96078 -1.38319 -26.0276 --2.36445 -1.75369 -26.8497 --2.82435 -1.60776 -27.6917 --3.40889 -1.8416 -28.5284 --2.65431 -2.33685 -28.9978 --3.37024 -3.08132 -28.852 --3.2166 -3.66471 -29.6552 --2.74331 -3.57402 -30.5587 --2.34027 -4.43414 -30.4157 --1.87892 -4.76276 -29.5656 --1.13367 -5.11015 -28.922 --1.42095 -5.911 -28.2546 --0.514804 -6.16766 -27.9123 -0.30984 -5.63255 -28.2645 -1.01312 -4.91042 -27.8106 -1.70366 -5.56329 -28.155 -1.67356 -6.40045 -28.7324 -1.07509 -7.10905 -28.3467 -0.378744 -7.16207 -27.6471 -0.59648 -7.99223 -27.1231 -1.21777 -8.80267 -27.0221 -1.33124 -9.73073 -27.1334 -1.32599 -9.79311 -28.1838 -2.06316 -10.3185 -28.4482 -1.54932 -10.875 -27.7093 -2.38797 -11.4755 -27.6945 -2.74992 -11.1643 -28.5808 -3.01294 -10.7741 -29.4268 -2.1235 -10.6966 -29.8688 -1.22844 -10.3557 -30.1457 -1.88245 -10.2032 -30.8499 -1.6241 -9.27519 -31.122 -1.25264 -9.24674 -30.1533 -0.662253 -8.93441 -29.4547 -1.07226 -8.29959 -30.185 -1.3483 -7.46237 -30.7181 -1.14107 -6.68209 -31.3539 -1.03811 -7.17039 -32.1842 -0.258963 -6.71685 -32.6243 --0.559825 -6.54549 -32.0764 -0.05563857 -6.68193 -31.3108 --0.491517 -6.35043 -30.5024 --1.27695 -6.42923 -29.9649 --1.05844 -6.97196 -29.2045 --0.907072 -7.67172 -28.4507 --1.7059 -8.01974 -28.9285 --2.52022 -8.66188 -28.9562 --3.4569 -8.62872 -28.6793 --3.2755 -9.32385 -28.0037 --3.23824 -10.2811 -28.0962 --2.63774 -11.1083 -28.1209 --1.76325 -10.6698 -28.2727 --0.926648 -11.1135 -28.2792 --0.154868 -11.7072 -28.5499 -0.779505 -11.7585 -28.2021 -0.577126 -12.5346 -28.722 -1.01173 -12.4228 -29.5983 -0.956487 -13.441 -29.481 -0.558534 -12.9939 -30.2834 -0.647323 -13.7062 -30.9684 -1.56628 -13.9829 -31.2527 -1.5012 -13.3128 -31.9465 -1.8158 -12.4835 -31.5019 -0.995354 -11.876 -31.4247 -0.567644 -12.081 -32.3021 -0.248048 -11.1892 -32.7198 --0.386714 -10.9423 -31.9891 --0.843948 -11.842 -32.0845 --1.57965 -11.9478 -32.8116 --2.59472 -11.9923 -32.9848 --2.23384 -11.1056 -33.1427 --2.36742 -10.1212 -33.3227 --2.71828 -10.5844 -34.1401 --3.63276 -10.7363 -34.379 --4.01873 -9.86801 -34.7167 --4.79302 -9.16045 -34.9905 --5.40267 -9.91529 -35.0408 --6.21782 -9.84282 -34.4419 --5.51295 -9.97518 -33.6518 --5.99287 -9.44515 -32.9445 --6.20132 -10.3098 -32.4232 --5.55665 -10.0832 -31.7506 --4.68075 -10.3109 -32.2513 --3.75314 -10.484 -32.0135 --2.977 -10.1863 -31.3713 --2.72698 -11.0117 -30.9056 --2.87056 -10.8709 -29.8934 --3.42946 -11.5711 -30.3072 --3.6314 -11.8413 -29.3711 --3.7448 -12.7933 -29.1269 --2.81304 -13.2143 -29 --2.59273 -13.7921 -28.1547 --1.78191 -14.0598 -28.7576 --2.59435 -14.2114 -29.3375 --2.84954 -14.9817 -28.7974 --2.02076 -15.1233 -29.3869 --2.22078 -14.5614 -30.2077 --2.50211 -15.3008 -30.8127 --2.62613 -15.8691 -31.6306 --2.70874 -15.407 -32.5239 --3.55662 -14.9703 -32.5077 --4.21798 -14.8696 -31.7745 --4.89102 -15.3784 -31.2167 --5.07004 -14.3746 -31.039 --4.56543 -13.6513 -31.5643 --5.19086 -12.9928 -31.207 --6.04407 -13.1054 -30.7424 --6.19457 -13.6507 -29.8998 --6.20547 -13.9823 -28.9992 --6.56648 -14.8268 -28.9209 --7.16823 -15.3557 -28.3393 --6.90997 -15.6028 -27.4893 --7.34242 -15.8744 -26.5528 --7.03234 -16.7688 -26.748 --7.2547 -17.6794 -27.2276 --6.29257 -17.5782 -27.5554 --6.48471 -16.6313 -27.9161 --5.53339 -16.3038 -28.063 --5.67459 -15.4596 -27.6032 --5.99193 -14.4656 -27.8063 --4.99545 -14.7378 -27.9567 --4.7748 -15.6384 -28.2976 --4.29305 -16.3411 -27.7602 --3.86194 -15.4139 -28.017 --2.98677 -15.3318 -27.5615 --2.22672 -15.8911 -28.0164 --1.41694 -15.6822 -28.5575 --0.646638 -16.074 -29.0383 --0.397092 -15.8012 -28.1403 --0.5841 -16.6033 -27.5392 --0.879644 -16.6255 -26.568 --0.521249 -15.7135 -26.4626 --1.23132 -14.9612 -26.6012 --0.518984 -14.251 -26.663 --0.523716 -13.9367 -27.6378 --0.20481 -13.1461 -28.1314 --0.861486 -12.9982 -28.9072 --0.412185 -13.473 -29.6124 --0.182832 -14.2224 -28.9765 -0.426702 -14.8163 -28.403 -1.3129 -15.3276 -28.6253 -1.66404 -16.1157 -28.1114 -1.62657 -15.7972 -27.1697 -0.903471 -15.7164 -26.5476 -0.765417 -16.6175 -26.3567 -0.880303 -17.5441 -26.0889 -1.89707 -17.5321 -26.061 -2.32855 -18.1382 -25.3644 -1.45077 -18.5868 -25.6523 -1.0479 -19.2023 -25.0304 -1.32267 -19.4127 -24.0621 -2.09783 -19.0854 -24.5272 -2.57571 -19.7754 -23.9653 -3.0414 -20.184 -23.1783 -2.33611 -20.5202 -22.5592 -2.83801 -20.5078 -21.701 -3.00188 -20.8071 -20.8034 -3.71325 -21.1516 -21.3781 -3.91205 -21.208 -20.3714 -4.54606 -21.7196 -20.9169 -4.77602 -20.7193 -21.0606 -4.80299 -19.8728 -21.5498 -4.51762 -20.7307 -22.0979 -4.57297 -19.8866 -22.6433 -5.54137 -19.9835 -22.4729 -5.42792 -19.2747 -23.1832 -5.44166 -19.711 -24.0137 -4.91236 -20.5227 -24.2816 -5.63499 -21.0103 -24.6572 -6.56576 -21.3033 -25.0408 -7.16424 -21.4814 -25.8898 -6.84638 -20.9699 -26.6879 -6.98027 -20.0933 -26.9815 -7.50737 -19.2946 -26.975 -7.80008 -18.3851 -26.8231 -7.32317 -18.3796 -27.6853 -6.44758 -17.899 -27.4004 -6.20873 -17.9321 -28.3638 -6.34007 -18.9078 -28.4514 -6.15166 -19.0913 -29.4464 -5.69385 -18.3789 -29.9725 -5.42198 -18.052 -29.0809 -4.80773 -17.3716 -29.606 -3.85093 -17.6359 -29.4383 -3.54324 -17.0621 -30.1318 -3.28077 -16.5677 -29.3487 -3.85116 -16.9316 -28.5991 -4.22929 -16.2715 -27.9874 -3.61482 -15.7801 -28.4694 -4.49909 -15.339 -28.6497 -4.69167 -15.2001 -27.6657 -5.68084 -15.0186 -27.4773 -5.66918 -15.8308 -26.7545 -6.05802 -16.2043 -27.6143 -6.69515 -16.2358 -28.3664 -7.43249 -15.7988 -27.9296 -8.04751 -16.6166 -28.0173 -8.95022 -16.5478 -27.5222 -8.7509 -16.6875 -26.5519 -8.66684 -16.9689 -25.6088 -7.93004 -16.3289 -25.9131 -7.52233 -16.9981 -25.1919 -8.16789 -17.1179 -24.4055 -8.51726 -18.0034 -24.5759 -7.76046 -18.5311 -24.9653 -8.26286 -19.0237 -25.6967 -9.11909 -19.5521 -25.5662 -9.6674 -19.9614 -24.8341 -9.36758 -19.5603 -24.0111 -9.71097 -18.8484 -23.4191 -9.91658 -18.4162 -22.5345 -10.7579 -18.5296 -22.0161 -10.7664 -19.3471 -21.4758 -11.5279 -19.9044 -21.3187 -11.8915 -20.1794 -22.2222 -12.6973 -19.7468 -21.9194 -12.7852 -20.3757 -22.7263 -13.3292 -20.632 -23.5514 -13.4752 -21.5047 -23.9737 -13.1537 -21.6533 -24.8679 -13.3275 -21.0276 -25.6407 -12.8764 -20.2171 -26.0973 -13.0388 -19.5873 -26.9026 -13.6184 -19.0849 -26.2738 -13.5587 -18.1361 -26.0939 -13.835 -18.3849 -25.1519 -13.1161 -18.4425 -24.3643 -12.4486 -18.4747 -23.7068 -12.7966 -19.3866 -23.5037 -12.8579 -18.8749 -22.6204 -13.0134 -17.9925 -22.2419 -12.588 -17.5563 -21.4621 -11.7095 -18.0384 -21.5748 -10.9247 -17.6441 -21.1799 -11.3474 -16.9299 -20.6619 -11.2398 -17.1269 -19.6472 -11.0711 -17.6729 -18.8322 -10.5879 -18.5693 -18.9895 -11.6483 -18.645 -18.9701 -11.9896 -19.5261 -19.4061 -12.1777 -20.4823 -19.2152 -12.7425 -21.1859 -19.5812 -13.534 -21.3841 -18.9716 -13.5533 -20.3777 -18.7243 -13.6597 -19.3756 -18.4117 -14.5079 -19.6058 -17.8605 -14.3696 -18.6726 -18.1917 -13.8902 -18.6813 -17.2889 -14.2964 -19.4534 -16.844 -13.8836 -18.8588 -16.1062 -14.1219 -17.9965 -15.7398 -15.021 -17.9166 -15.3536 -15.8157 -18.4727 -15.2823 -15.3523 -19.2932 -15.6161 -15.5973 -20.1148 -16.0267 -14.7908 -20.0871 -15.4163 -14.4999 -20.6217 -16.1994 -14.4935 -20.8031 -17.171 -13.7367 -21.211 -16.6155 -13.3535 -21.9859 -17.0621 -13.9134 -22.3007 -17.8359 -13.1086 -22.4337 -18.3733 -12.7485 -23.0859 -18.995 -13.7114 -23.0087 -19.1073 -14.4331 -23.0951 -19.7443 -14.6442 -23.1021 -20.731 -13.6472 -23.4078 -20.7863 -12.9265 -24.0757 -20.7849 -12.9137 -24.6385 -20.0039 -13.4248 -24.9077 -20.8176 -13.1772 -25.4239 -21.6317 -12.5213 -25.3094 -22.3177 -12.7114 -24.4921 -22.8817 -11.7947 -24.1747 -22.8288 -11.3222 -24.1469 -23.7954 -10.3858 -24.0424 -23.414 -10.4226 -24.9802 -23.0995 -9.72927 -24.8652 -22.3063 -9.83954 -23.9071 -22.0072 -9.56914 -24.0692 -21.0482 -9.90157 -24.4061 -20.2121 -9.14565 -24.6332 -19.5284 -9.65273 -23.9595 -18.9872 -10.518 -23.766 -18.4006 -10.6395 -22.7973 -18.0399 -10.8227 -21.9991 -17.4574 -11.5774 -21.5418 -17.0673 -11.0193 -21.6557 -16.294 -11.1189 -20.7757 -16.7343 -11.2056 -20.0747 -17.4413 -10.4645 -20.3758 -18.0466 -10.4713 -21.0458 -18.7275 -10.0723 -21.9686 -18.6107 -9.25549 -22.4879 -18.8545 -9.07569 -23.2173 -19.5635 -8.47135 -23.1156 -20.3332 -7.92134 -22.4266 -19.7771 -6.97099 -22.9323 -19.8422 -7.36124 -23.2402 -20.6742 -7.05892 -24.1907 -20.9196 -6.97074 -24.9608 -21.6174 -7.50667 -25.4617 -20.9658 -8.03961 -25.5878 -21.7907 -8.83553 -25.928 -21.222 -8.18798 -26.6192 -21.545 -7.44354 -26.6049 -20.9258 -7.16997 -26.9468 -20.0951 -8.03407 -27.2859 -20.412 -8.28212 -27.549 -19.4903 -7.75917 -27.0846 -18.7993 -7.23471 -26.228 -18.5828 -8.09615 -25.8278 -18.1313 -8.0119 -26.7454 -17.6509 -7.66004 -26.4889 -16.7077 -7.0012 -25.8358 -16.1749 -6.07736 -26.1412 -16.531 -5.19126 -25.9822 -16.9332 -5.30001 -25.4225 -17.6665 -4.99487 -24.542 -17.4581 -4.84378 -24.6103 -16.4763 -4.03099 -24.9792 -16.1006 -3.68288 -24.069 -16.0953 -4.5959 -23.605 -16.2331 -3.86345 -23.0581 -15.7277 -3.66842 -22.1019 -15.6366 -4.44255 -22.2054 -14.9581 -4.21291 -21.2708 -15.1999 -4.76323 -20.4773 -14.9393 -5.66103 -20.1248 -15.0223 -5.739 -19.9744 -16.018 -5.16279 -20.0965 -16.8303 -4.89575 -20.3109 -17.7972 -4.17046 -20.9811 -17.9269 -4.51684 -21.9014 -17.8269 -5.23199 -22.7013 -17.8388 -6.06518 -22.4194 -18.3384 -6.46958 -22.5766 -17.4627 -6.55573 -22.7228 -16.4735 -7.50401 -22.9115 -16.4373 -7.44964 -23.6301 -15.7202 -6.72281 -24.3062 -16.0531 -7.11046 -24.5414 -16.8984 -8 -24.4518 -17.2486 -8.1661 -24.7277 -16.2794 -8.80678 -25.0491 -15.5228 -9.75171 -25.0546 -15.3218 -10.6403 -24.6051 -15.2272 -10.8032 -23.6272 -15.245 -11.3153 -24.1974 -14.6185 -12.0515 -24.2957 -13.9372 -12.7912 -24.9006 -13.7944 -13.701 -25.3309 -13.8457 -14.1857 -24.4994 -14.0153 -14.6343 -23.6486 -14.4012 -15.6386 -23.7889 -14.3368 -16.2817 -24.1007 -14.9781 -17.2261 -23.8973 -15.148 -17.1019 -24.8721 -15.0619 -17.1599 -24.7516 -16.0014 -17.3539 -23.7965 -16.4071 -17.8914 -23.0954 -16.7842 -17.0729 -22.747 -17.2491 -16.9625 -21.8535 -16.8683 -16.4428 -22.6219 -16.403 -15.6334 -22.5211 -17.0605 -15.4402 -22.1734 -18.0255 -16.2596 -22.0516 -18.621 -16.281 -21.4801 -19.4674 -15.272 -21.45 -19.6547 -14.4919 -21.0218 -19.3708 -14.4827 -21.0699 -20.3203 -14.3937 -20.0891 -20.6419 -15.2591 -20.2013 -20.0479 -15.2322 -19.2317 -19.696 -15.3255 -18.4293 -19.1919 -16.3204 -18.4439 -19.1157 -16.4327 -17.9813 -18.2078 -16.7581 -18.8953 -17.873 -17.7688 -19.1172 -17.6779 -17.4339 -18.7452 -16.7992 -17.7999 -17.8916 -17.156 -17.4971 -16.9014 -17.0154 -16.987 -16.7673 -17.8442 -16.0071 -16.9277 -17.8095 -16.3357 -16.042 -18.0832 -15.8522 -15.2491 -17.7307 -15.0268 -15.3902 -17.2562 -14.2734 -14.6977 -17.4562 -13.3763 -15.0437 -17.412 -12.8254 -14.9499 -16.528 -12.139 -14.4217 -17.0652 -11.8915 -14.332 -16.0891 -11.8838 -13.7272 -15.3349 -12.4026 -14.0729 -14.5583 -12.0394 -14.4195 -13.678 -12.9144 -14.8831 -13.807 -13.1419 -14.8408 -12.8802 -13.7817 -14.1203 -12.6378 -14.2988 -14.5272 -13.4366 -15.2095 -14.9256 -13.7233 -16.0709 -14.886 -13.2813 -16.8565 -14.7059 -13.8844 -17.4549 -15.5032 -14.1596 -18.1093 -16.1326 -14.6099 -19.1191 -16.2713 -14.5576 -18.4838 -16.9854 -14.3561 -18.3764 -17.8012 -14.9375 -18.8833 -17.6984 -15.8364 -19.7245 -18.0248 -16.3655 -20.1495 -17.9916 -17.2058 -20.9699 -17.7827 -17.5859 -21.3857 -17.0593 -17.0054 -20.7868 -16.3499 -16.8 -20.6298 -15.3494 -17.1891 -19.8264 -16.0005 -17.3016 -19.2928 -16.1446 -18.1329 -18.6018 -16.7547 -17.8141 -18.6002 -16.3506 -16.9155 -18.1379 -15.6157 -17.4622 -17.7339 -15.6081 -18.4144 -17.1829 -16.2762 -18.8843 -16.297 -16.59 -19.3318 -16.5266 -15.7402 -19.8113 -15.5639 -15.6182 -19.5572 -15.699 -16.3879 -20.1923 -16.5975 -16.8251 -20.46 -16.6926 -17.1292 -21.3322 -17.2365 -16.2922 -21.7437 -17.0608 -16.9711 -22.4366 -16.6029 -17.6605 -22.9884 -15.7083 -17.2031 -22.9868 -15.7606 -16.5044 -22.2943 -14.8901 -16.0169 -22.2864 -14.8155 -15.0747 -22.5815 -15.7039 -15.2188 -22.2098 -15.8292 -14.4334 -21.5628 -16.5984 -14.8143 -21.107 -16.9572 -14.1128 -20.4506 -16.669 -13.1479 -20.4214 -15.8169 -12.8073 -20.0318 -14.8406 -12.6048 -20.2706 -13.8779 -12.827 -20.1218 -13.9749 -12.6475 -21.0685 -13.4412 -12.8735 -21.8637 -13.6789 -13.5508 -22.5351 -12.8481 -13.2971 -23.0953 -12.6076 -12.8744 -23.9928 -13.3394 -13.258 -24.5136 -13.6613 -13.9972 -25.1404 -14.1916 -14.3543 -24.3928 -15.149 -14.325 -24.0012 -15.6066 -13.4368 -23.9599 -14.7152 -13.2297 -24.3327 -14.2023 -12.9686 -25.1885 -15.1557 -12.5179 -25.2881 -15.343 -12.2639 -24.3119 -16.2864 -12.667 -24.5346 -17.0044 -11.9874 -24.2286 -17.5338 -12.4472 -23.4786 -16.6446 -12.5393 -22.9703 -16.5696 -11.6857 -22.4515 -17.3692 -11.9046 -21.9321 -17.8746 -11.0886 -21.707 -18.1737 -10.6253 -20.8764 -18.4803 -10.4366 -19.9717 -18.5569 -10.3192 -18.9542 -18.1234 -9.43081 -18.7172 -19.1582 -9.12823 -18.59 -19.7534 -9.87292 -18.3789 -20.4141 -10.1856 -19.1105 -20.9787 -9.62175 -18.4886 -21.0624 -10.3766 -17.8638 -21.4583 -9.85113 -17.0377 -20.722 -10.338 -16.6207 -20.7459 -9.59063 -15.9855 -20.8548 -8.95527 -15.1671 -19.9242 -8.703 -15.2473 -18.9201 -8.90411 -15.1719 -18.1238 -9.3561 -14.8699 -17.9836 -10.0041 -15.5943 -18.157 -11.0105 -15.6977 -18.6745 -11.5815 -15.1005 -18.6827 -10.9554 -14.3532 -18.5079 -11.6897 -13.6771 -18.159 -12.6452 -13.7128 -19.0323 -12.7534 -13.3496 -18.3701 -13.1307 -12.7089 -19.0798 -13.74 -13.0787 -19.6096 -14.2332 -12.4014 -19.8024 -14.9354 -13.1348 -19.8351 -15.8218 -13.5386 -20.7654 -16.2443 -13.3746 -21.1662 -16.203 -14.338 -22.1071 -15.9597 -14.491 -21.8826 -16.2741 -15.4213 -22.3855 -15.4327 -15.7371 -22.3595 -14.4144 -15.5923 -21.9658 -14.2895 -14.6841 -22.76 -13.8064 -14.3805 -23.7425 -13.9464 -14.7379 -24.3193 -13.9623 -15.5688 -24.8131 -13.1584 -15.2952 -25.6912 -13.5739 -15.4855 -25.6251 -14.4952 -15.2866 -26.3669 -15.1185 -15.078 -26.7458 -15.381 -14.1844 -27.7658 -15.4354 -14.3337 -27.8699 -14.6975 -15.0492 -28.7781 -15.208 -15.1462 -29.6164 -14.7923 -14.6655 -29.9572 -14.4356 -13.7453 -29.8541 -14.6583 -12.8038 -30.2491 -14.4595 -11.8887 -31.1175 -14.1393 -11.4102 -30.4487 -13.5883 -11.0262 -29.7189 -13.1534 -11.6149 -29.3205 -13.0365 -10.7325 -28.4554 -12.6286 -10.6393 -28.2075 -11.8614 -10.0456 -28.6695 -11.3561 -10.8066 -28.5348 -10.7129 -11.5541 -27.5467 -10.5919 -11.8849 -26.7544 -11.2417 -11.7694 -27.0448 -12.0857 -12.0829 -26.6559 -12.3735 -11.2575 -26.3066 -12.9885 -11.8995 -26.412 -13.0773 -12.8836 -25.7073 -13.7919 -12.8896 -25.8508 -13.8904 -13.9273 -25.772 -14.827 -13.6461 -25.2992 -15.6238 -13.279 -24.5212 -15.0165 -13.2247 -24.2121 -14.7299 -12.344 -24.9053 -15.254 -11.9832 -25.4244 -16.0721 -12.063 -25.6387 -17.0187 -12.1493 -24.6835 -17.0759 -12.4246 -23.775 -16.8107 -12.6708 -23.2459 -16.5785 -11.8284 -22.2539 -17.0322 -11.6962 -21.9275 -17.2061 -10.7655 -22.3346 -18.0584 -10.8395 -22.1421 -18.7998 -11.4673 -21.9957 -19.4888 -10.756 -22.2083 -20.3753 -10.3815 -23.2334 -20.2544 -10.1242 -24.1489 -19.9433 -9.93108 -23.7081 -19.8917 -9.07961 -24.1058 -20.3655 -8.27278 -24.3172 -21.2307 -7.89243 -24.1376 -20.516 -7.34119 -23.3707 -19.9827 -7.00076 -24.2276 -19.7348 -6.54321 -24.8567 -19.2319 -6.00323 -25.4487 -18.4073 -6.18263 -25.9119 -19.0874 -5.59996 -25.9277 -19.5393 -6.49261 -25.5308 -20.1325 -5.8481 -25.525 -21.1127 -5.91317 -25.3167 -21.9881 -5.48851 -26.2641 -21.8018 -5.05621 -26.4218 -21.5999 -4.06819 -26.2218 -22.4812 -3.68343 -26.1272 -23.3827 -3.95668 -26.3054 -23.9281 -3.0688 -27.2155 -24.1161 -3.50476 -26.8765 -24.9242 -3.78457 -27.5058 -25.6642 -4.2416 -27.1023 -26.527 -4.53879 -27.0619 -25.9043 -5.33441 -26.6871 -25.9842 -6.24525 -26.4865 -25.0119 -6.56307 -27.4421 -24.8808 -6.73176 -26.9309 -23.9615 -6.61002 -27.3001 -24.0946 -7.57501 -28.2015 -24.2194 -7.83352 -27.7642 -23.8312 -8.64523 -28.446 -24.0256 -9.39189 -27.5266 -23.8397 -9.74 -27.8445 -22.9525 -10.1512 -28.2282 -22.1332 -9.72605 -28.1529 -21.1953 -10.1234 -29.1037 -20.7761 -10.1733 -28.4622 -20.0265 -10.1448 -29.1432 -19.2432 -10.0976 -29.8741 -18.9771 -10.5654 -30.1066 -19.335 -9.69267 -29.9655 -19.0886 -8.71425 -30.1273 -18.0954 -8.94987 -30.0183 -17.9663 -9.97725 -29.6359 -17.1072 -9.59605 -29.0034 -16.8667 -8.85634 -28.2419 -16.9473 -8.19144 -27.8492 -17.1085 -9.0712 -27.5697 -16.108 -9.40298 -26.9925 -15.3652 -9.78794 -26.2743 -15.6365 -9.15202 -26.5107 -15.5092 -8.19827 -26.8303 -14.7332 -7.8175 -27.4228 -14.0303 -8.14973 -28.3852 -14.0894 -8.02409 -28.9399 -13.4063 -8.40876 -29.7726 -13.8112 -8.89635 -30.3518 -13.6393 -8.07892 -31.3164 -13.7703 -7.91874 -31.4135 -12.8393 -7.64175 -31.0896 -12.0376 -8.23817 -30.6434 -11.0984 -8.18926 -29.9714 -10.4298 -8.54088 -29.2192 -11.0595 -8.82531 -28.6715 -11.8448 -8.89409 -28.1345 -12.4835 -8.40983 -27.1843 -12.5256 -8.74668 -26.3993 -11.8476 -8.85674 -26.9703 -11.0674 -8.87206 -26.6709 -10.3475 -8.30911 -26.9508 -9.37132 -8.08685 -26.7855 -9.03903 -9.01802 -25.8574 -8.97002 -9.57433 -25.5988 -9.82136 -9.25645 -24.7619 -10.1389 -9.67106 -23.8746 -10.4125 -9.51316 -24.2453 -11.3345 -9.30173 -25.2589 -11.2778 -9.45013 -25.5803 -10.9257 -8.58106 -25.4702 -10.0831 -8.14629 -25.9919 -9.55072 -7.54039 -25.6746 -8.64846 -7.40779 -25.4433 -8.33951 -6.53427 -24.4989 -8.50595 -6.65493 -24.5153 -8.46665 -5.6737 -24.5739 -9.48034 -5.60575 -24.6297 -9.99906 -4.73285 -24.8183 -10.7433 -5.35782 -23.9116 -10.8019 -5.00426 -24.1648 -11.5341 -5.60111 -23.613 -12.3761 -5.33393 -22.6821 -12.3583 -5.29033 -22.8572 -12.652 -6.18695 -23.2679 -13.5634 -6.02049 -24.2666 -13.5665 -6.01619 -24.754 -14.2365 -5.55548 -24.7638 -14.1989 -4.50225 -25.0228 -15.1215 -4.21487 -24.1141 -15.333 -4.31866 -23.8079 -15.7368 -3.45891 -23.4561 -16.6754 -3.2757 -23.4303 -16.9574 -2.33522 -23.0118 -16.0143 -2.13419 -23.2693 -15.0072 -2.06275 -24.2651 -14.9787 -1.99105 -24.2919 -15.5924 -1.17515 -24.3155 -14.841 -0.4582359 -25.1283 -15.3465 -0.5036229 -25.2348 -14.4185 -0.06488168 -24.5136 -13.818 0.3570951 -25.2275 -13.1663 0.1421131 -24.9876 -13.2893 1.18684 -25.4414 -12.5948 1.77893 -25.4408 -13.2653 2.54706 -24.9729 -14.048 2.83926 -24.8891 -14.9278 3.4192 -25.372 -14.6094 4.14297 -26.0984 -15.3206 4.3032 -27.0125 -15.1236 4.00847 -27.62 -14.3943 4.23565 -28.6482 -14.582 4.03427 -29.0918 -15.1636 4.73254 -29.8524 -14.8481 5.19703 -30.1908 -15.7599 5.5041 -30.9153 -16.2851 5.18205 -30.3733 -16.7639 4.38364 -30.5791 -16.5679 3.50156 -29.5863 -16.8946 3.44013 -29.2717 -17.7348 3.96828 -28.8955 -17.6863 3.01384 -27.979 -17.3281 2.97434 -27.9624 -16.3674 2.77893 -28.3396 -15.4744 3.11057 -28.2026 -15.4439 2.1149 -27.2821 -15.1192 1.80134 -27.0399 -15.8175 1.08392 -26.6147 -16.5257 1.63729 -25.6737 -16.2316 1.37181 -25.6096 -16.7365 0.4545581 -26.5481 -17.1039 0.4675381 -26.2607 -16.4009 -0.1796899 -27.165 -16.0062 -0.2613949 -26.9674 -14.9999 -0.2270869 -27.4847 -14.2596 0.1759851 -27.0817 -13.3405 0.1084141 -26.8075 -12.5783 -0.4656639 -26.9694 -12.4699 -1.44124 -27.6937 -13.1783 -1.31868 -28.2051 -12.5574 -0.7864819 -29.1858 -12.3897 -0.8843409 -30.028 -11.8729 -0.6570859 -29.8736 -11.1222 -1.23453 -29.7886 -10.0779 -1.44002 -29.5036 -9.27114 -1.97535 -29.2124 -8.98143 -2.90251 -29.2178 -8.91597 -3.89201 -28.6765 -8.61849 -4.70993 -29.5922 -8.21236 -4.77392 -29.0873 -7.48039 -4.33529 -28.2973 -7.04118 -4.72241 -28.8451 -7.25546 -5.55126 -29.6016 -6.68431 -5.89783 -29.146 -5.79975 -6.06689 -28.4489 -6.38146 -6.47533 -27.7792 -6.5174 -7.19291 -28.4144 -7.30587 -7.19045 -27.5922 -7.66761 -6.82407 -28.0313 -8.41514 -7.26508 -27.6739 -8.3423 -8.24136 -27.7314 -8.66511 -9.23767 -27.272 -7.95581 -9.75733 -27.4269 -7.34492 -10.6114 -28.0425 -7.82302 -11.1699 -28.9176 -7.39337 -11.0902 -29.1076 -8.37356 -11.1194 -28.8413 -9.14644 -11.7364 -28.1088 -8.74703 -12.2712 -27.91 -7.75473 -12.6816 -28.5952 -7.8109 -13.4033 -28.448 -8.34285 -14.2751 -27.4154 -8.17272 -14.4191 -27.2249 -9.13546 -14.517 -26.403 -9.14191 -15.0485 -26.2999 -8.92309 -15.9905 -26.335 -7.95828 -16.1425 -26.1207 -7.8743 -17.2313 -25.7488 -6.93528 -17.2774 -25.0781 -7.511 -17.7133 -24.3484 -8.1919 -17.3384 -23.4965 -7.92555 -16.9085 -24.0928 -7.13886 -17.3378 -23.7939 -6.32786 -16.8285 -24.083 -6.34021 -17.7856 -25.0421 -6.4905 -18.0405 -25.6939 -6.59736 -18.812 -25.1952 -6.86743 -19.6415 -24.2383 -7.07014 -19.4521 -24.0692 -6.04984 -19.5603 -23.9515 -5.07739 -19.2637 -22.9602 -5.11552 -19.1409 -22.2975 -5.47456 -19.8141 -23.1025 -5.51085 -20.3748 -22.9175 -4.91009 -21.1221 -22.9449 -4.10277 -21.6805 -22.2681 -4.0511 -20.918 -22.7767 -3.23688 -21.1903 -23.669 -2.91219 -20.9701 -24.4482 -3.2365 -20.4153 -24.4829 -2.2752 -20.5939 -23.8886 -1.45106 -20.5562 -24.1081 -0.6395911 -21.1532 -23.9008 -0.8702291 -22.0768 -23.2073 -0.3687301 -22.5884 -23.443 -0.8388981 -23.4634 -22.6238 -1.49794 -23.4334 -22.933 -2.03632 -24.2382 -22.6485 -1.68762 -25.1797 -22.008 -1.04586 -25.5934 -22.795 -1.24581 -26.1267 -23.0418 -2.00049 -26.722 -23.7473 -2.7081 -26.854 -22.9626 -2.87833 -26.2518 -22.9877 -3.47937 -27.0963 -22.297 -2.88416 -27.3404 -21.6239 -2.39729 -28.0017 -20.6922 -2.69721 -27.8727 -20.1675 -3.16173 -27.1671 -20.3995 -4.12942 -26.9853 -20.803 -4.90785 -27.4347 -21.3814 -4.09716 -27.5813 -20.6819 -4.34135 -28.2495 -21.3811 -3.76857 -28.7777 -21.5944 -4.34063 -29.5771 -22.4986 -3.91032 -29.2903 -23.1906 -4.06023 -30.0174 -23.2526 -3.44768 -30.8714 -24.1149 -3.76465 -30.5387 -24.3467 -4.31427 -29.707 -24.4271 -4.98895 -28.9177 -24.9098 -5.04433 -28.0529 -24.4678 -5.82152 -27.7627 -23.6286 -5.67018 -27.2847 -23.9147 -4.7631 -26.974 -24.3337 -5.0812 -26.1947 -23.8891 -5.95304 -26.1686 -24.1818 -5.8353 -25.1993 -23.2958 -6.32126 -25.3782 -22.5389 -6.18362 -24.7652 -21.7665 -6.44275 -25.3246 -21.3527 -7.18337 -25.7122 -21.3011 -7.12181 -24.7215 -21.6829 -8.11301 -24.5958 -21.506 -8.92243 -25.2364 -22.311 -9.47341 -24.8775 -23.1141 -9.23952 -24.2518 -23.0592 -10.0614 -23.705 -23.3695 -9.70369 -22.8657 -23.8143 -9.34573 -22.0497 -24.5104 -8.88213 -21.4898 -25.2844 -9.42388 -21.0378 -25.9549 -10.0951 -21.3951 -25.2651 -10.7405 -21.0782 -25.218 -10.3991 -20.1564 -25.1875 -10.52 -19.1277 -24.4831 -10.1837 -18.5632 -23.6585 -9.94424 -19.1079 -23.9279 -11.0407 -19.0471 -23.801 -12.0576 -18.9863 -23.2658 -11.9927 -18.1027 -23.3301 -12.66 -17.3392 -23.1631 -12.8009 -16.3543 -22.6089 -12.2585 -15.8098 -23.4545 -11.9771 -15.401 -22.9035 -11.1408 -15.4111 -22.5068 -10.2177 -15.1901 -22.1747 -10.3074 -14.2348 -22.4918 -10.9561 -13.5444 -23.3821 -10.5623 -13.8674 -23.6899 -10.0789 -13.0289 -23.0102 -9.36278 -13.0826 -23.6127 -8.56719 -13.0767 -24.2071 -8.56377 -13.9308 -24.4373 -7.63862 -13.5312 -23.7957 -6.94776 -13.1547 -23.4686 -7.13899 -12.2649 -24.0515 -7.14962 -11.5233 -24.998 -6.93596 -11.1256 -24.7305 -6.24683 -10.5274 -25.0617 -6.00335 -9.65958 -24.8798 -5.13277 -10.0131 -24.5143 -4.39761 -9.4855 -25.1906 -3.71167 -9.43391 -25.5715 -3.50581 -8.52262 -24.9664 -3.22337 -7.7535 -23.9685 -2.94577 -8.07086 -23.2112 -2.43713 -8.50812 -23.6072 -2.41526 -9.44602 -23.0318 -2.94852 -10.0903 -22.1724 -2.68754 -10.5891 -21.5999 -3.26886 -9.89423 -22.1773 -3.71842 -9.24386 -21.2796 -3.81116 -9.00937 -21.6658 -4.66434 -9.31453 -21.7366 -4.84746 -10.3012 -22.1331 -5.34065 -11.1067 -22.7984 -5.94377 -10.6071 -21.8743 -6.48522 -10.7245 -20.9282 -6.62032 -10.4901 -20.6903 -5.64561 -10.658 -19.8887 -5.06712 -10.8806 -18.9299 -4.69647 -10.7343 -18.24 -4.35726 -11.3819 -17.3704 -4.24718 -11.9378 -17.5078 -5.2544 -12.2504 -17.2315 -4.76414 -13.1319 -16.45 -5.0031 -12.5275 -16.1456 -5.6531 -11.8936 -16.8412 -6.34056 -11.6283 -16.3256 -6.65243 -12.4293 -15.9479 -7.62838 -12.5761 -15.7642 -8.6454 -12.3845 -15.6314 -9.31242 -13.1746 -15.8787 -9.68678 -14.1503 -15.3911 -9.87962 -14.9556 -15.4817 -10.8665 -14.9273 -14.6932 -10.9133 -14.288 -14.4121 -11.4217 -15.1486 -13.3612 -11.4759 -15.2627 -13.6665 -10.9029 -15.9729 -13.7351 -11.7325 -16.5088 -13.6203 -12.0177 -17.4088 -13.7225 -11.2005 -18.0494 -12.9117 -10.6113 -18.2036 -12.7872 -9.58873 -18.3381 -12.4506 -9.61841 -19.3102 -12.1935 -8.83752 -18.8742 -12.0301 -7.95536 -19.146 -12.2501 -7.07887 -18.6758 -12.262 -7.04087 -19.6751 -11.7328 -6.58379 -20.4034 -12.0481 -5.74197 -19.9493 -12.2735 -5.4315 -19.0392 -11.9987 -4.53446 -19.4693 -11.3457 -4.38061 -18.6519 -11.8107 -4.77775 -17.795 -10.9612 -5.24133 -17.4803 -10.1627 -5.48166 -17.1198 -9.50442 -6.00443 -17.7127 -9.03355 -6.93538 -17.6181 -8.47608 -7.697 -17.2508 -7.67282 -8.08832 -17.6588 -7.44367 -7.09349 -17.3526 -8.01131 -6.32168 -17.6734 -8.52899 -5.5792 -17.267 -9.20995 -4.95803 -17.0931 -9.48674 -4.01858 -17.3245 -9.55304 -4.1095 -18.3254 -9.99739 -5.01114 -18.2295 -8.96042 -4.93942 -18.4538 -8.01403 -4.7303 -18.5468 -7.56015 -5.62165 -18.4576 -7.24437 -6.62524 -18.6136 -8.04479 -6.77965 -19.0786 -8.81672 -6.51161 -19.6569 -9.4934 -7.15882 -19.9466 -9.49722 -6.4162 -20.6217 -10.482 -6.34952 -20.7354 -10.5443 -6.49223 -21.6892 -11.016 -6.27755 -22.5506 -10.8751 -5.46711 -21.9762 -9.99186 -5.52541 -21.5626 -10.3452 -5.07223 -20.7521 -10.6289 -4.11602 -20.6422 -10.3005 -3.1362 -20.8727 -9.82521 -2.21148 -20.5974 -10.0545 -1.65698 -19.8201 -10.3975 -1.0747 -20.6657 -11.2907 -1.26083 -21.0455 -11.325 -0.2244581 -21.0545 -10.6341 -0.07507357 -21.7519 -10.5731 0.7147269 -22.3464 -10.1955 1.63406 -22.4924 -9.31664 1.82363 -22.9941 -8.59644 1.67396 -22.371 -8.42596 0.7606259 -21.9983 -7.52603 1.1453 -22.1477 -6.92562 1.22957 -21.2627 -6.41477 2.10737 -21.2184 -6.86134 2.85107 -21.7961 -7.28881 3.1331 -20.8803 -7.37179 3.98136 -20.404 -6.31289 4.05668 -20.3108 -5.89776 4.80545 -20.7904 -5.21834 5.55332 -20.7582 -4.65297 6.37954 -20.6603 -5.14382 6.33289 -19.7342 -5.98502 5.91106 -19.5562 -6.66824 5.35106 -19.1563 -7.06497 6.13764 -18.5724 -7.85859 6.0814 -19.1565 -8.48983 6.74274 -18.9131 -7.65529 7.25829 -19.2669 -7.80653 7.51277 -20.2417 -8.00427 7.82985 -21.2068 -7.70096 8.5143 -20.542 -7.19068 8.47607 -21.4967 -7.04273 8.28577 -22.4537 -6.15359 8.81529 -22.4977 -5.5929 8.32764 -23.0797 -5.62245 7.75697 -22.2752 -6.14285 7.00673 -22.7847 -7.03578 7.02336 -23.234 -7.86423 7.48317 -22.8901 -7.75152 6.63716 -22.3115 -8.05986 5.69336 -22.3032 -7.36735 5.06608 -22.1438 -7.33332 4.85268 -21.1945 -7.92832 5.01153 -20.3663 -8.84178 4.76354 -20.0779 -9.66964 4.10414 -20.0355 -9.23841 3.30958 -20.3508 -8.55118 3.46217 -19.6435 -8.16859 2.95729 -18.8266 -8.28443 3.73358 -18.1617 -7.72847 4.43352 -18.6847 -6.86605 4.03555 -18.6272 -5.98179 4.4017 -19.0393 -5.79104 3.5794 -18.5487 -5.20034 3.19953 -19.2469 -5.75031 2.43427 -18.9192 -6.13293 1.51064 -18.9893 -6.89337 1.67871 -18.2604 -6.10459 1.6592 -17.6439 -6.60068 2.5141 -17.483 -7.2963 3.02293 -16.9893 -8.16406 3.58456 -16.8183 -9.03713 3.16021 -16.8086 -9.36287 2.90658 -17.786 -10.2118 3.14535 -18.3026 -9.88897 2.20258 -18.4462 -10.164 1.66142 -17.5827 -10.3647 0.8572589 -17.129 -10.8485 0.8053339 -16.2602 -10.6953 0.09793843 -15.533 -10.8198 -0.4609421 -14.7428 -10.5965 0.1160509 -13.9522 -9.97413 -0.6918581 -13.8536 -9.87839 -1.63599 -13.4201 -10.3604 -1.01524 -12.7865 -11.1228 -1.66551 -12.9097 -11.301 -1.60182 -13.8775 -10.959 -2.54205 -13.4749 -11.8379 -2.22479 -13.0609 -11.8804 -3.20742 -13.2836 -12.017 -4.13863 -13.4871 -11.9104 -4.90725 -12.8167 -11.2375 -5.03063 -12.0366 -10.2937 -4.72942 -12.0508 -10.1573 -3.8177 -12.466 -9.62895 -4.09744 -13.3503 -9.79538 -3.06516 -13.4277 -8.85948 -2.88144 -13.6784 -8.9726 -2.59459 -12.7654 -9.56825 -2.32879 -12.0685 -9.23309 -1.36981 -12.2141 -9.38739 -0.4854961 -12.683 -9.94702 0.2010429 -12.3254 -10.5931 -0.3056611 -11.7696 -9.78948 0.09355763 -11.1951 -9.46303 -0.7424631 -10.7585 -9.05064 -0.6607541 -9.82044 -8.50449 -1.14242 -9.12951 -8.5666 -0.2787611 -8.69017 -7.89329 0.003295644 -9.41022 -6.91513 -0.1145211 -9.015 -6.81546 0.8590939 -8.67759 -5.87906 1.16888 -8.75542 -6.2072 1.95886 -9.32202 -6.49973 1.19249 -9.9543 -7.49017 1.24979 -10.1659 -6.89959 1.94796 -10.4711 -7.79777 2.22223 -10.2804 -8.68615 2.45645 -10.725 -9.47579 2.20275 -10.1316 -9.83387 1.64795 -10.8591 -10.0851 2.14067 -11.6578 -9.50146 2.79333 -11.3138 -9.73341 3.30789 -10.4883 -10.2841 4.08135 -10.3173 -10.3372 4.97512 -9.78593 -9.90736 5.66984 -9.13842 -9.83882 5.09525 -8.33365 -10.0946 5.46661 -7.3992 -9.93432 5.94395 -6.65128 -9.77468 6.85792 -6.73418 -9.05572 7.44037 -6.2922 -9.32653 6.60633 -5.7393 -8.48522 6.20226 -5.31691 -8.4886 6.82018 -4.57805 -7.52001 7.18109 -4.52401 -8.10647 8.00717 -4.49655 -8.72849 7.56266 -3.78362 -8.83162 7.11922 -2.87794 -8.34464 6.85635 -2.09231 -7.7579 6.31548 -2.71094 -7.53322 6.52506 -3.66986 -7.401 5.82748 -4.40383 -6.5936 5.2724 -4.66561 -5.62903 5.24096 -5.00128 -5.47037 4.33775 -5.35722 -5.98897 4.65013 -6.12624 -6.90924 4.79328 -6.17737 -7.24518 5.21535 -7.04011 -7.3467 5.88806 -6.26036 -6.49887 5.89597 -5.58445 -6.18269 6.82291 -5.87155 -6.51653 6.79875 -4.9112 -6.21958 6.38531 -4.04361 -5.65576 5.92132 -3.35793 -5.53134 5.78538 -2.39646 -5.51024 5.61904 -1.36 -5.46614 4.80102 -0.7213519 -5.56342 3.93131 -1.15315 -4.70782 3.7055 -0.5775349 -4.33792 2.9052 -1.04865 -3.6488 2.52788 -1.68681 -3.68136 3.35723 -2.28831 -4.60868 3.68362 -2.33755 -5.06392 4.54969 -2.43437 -5.97411 4.64432 -1.96572 -6.06719 4.45123 -2.90445 -6.56735 4.18022 -3.69939 -6.84709 3.2455 -3.96244 -6.25249 2.5304 -4.32443 -5.31744 2.59809 -4.01747 -4.78245 3.09539 -4.69412 -4.55181 3.69195 -3.85406 -4.02666 4.46481 -3.70274 -3.7753 3.97193 -4.53829 -3.37788 4.48498 -5.32139 -3.1311 4.87054 -4.50788 -2.40982 5.52329 -4.7372 -1.50144 5.96389 -4.57547 -0.837381 6.6891 -4.55061 -1.51242 7.32835 -4.95681 -1.2318 7.999 -5.61939 -2.07132 8.47597 -5.45056 -2.47597 9.43573 -5.56545 -3.38593 9.4684 -5.94584 -3.87668 8.98797 -5.14664 -4.13225 8.10067 -5.54933 -3.29302 7.48544 -5.5404 -3.62712 7.52176 -4.59314 -4.2146 6.65108 -4.54692 -3.25048 6.33987 -4.82225 -3.4754 6.20846 -5.80683 -4.15081 6.14521 -6.59411 -3.51736 6.85999 -6.77384 -4.01158 6.38712 -7.57539 -4.37193 7.21808 -7.16225 -4.07008 8.19652 -6.89853 -3.94993 8.14279 -7.86726 -4.57933 8.88804 -7.59343 -5.51764 8.86156 -7.81649 -5.46095 7.87323 -7.52744 -5.91795 7.21021 -6.8563 -5.79676 6.67497 -7.60364 -6.60302 6.01738 -7.65126 -6.19507 5.90688 -8.51202 -7.10244 5.72468 -8.87306 -6.57141 4.88027 -8.78316 -6.61732 4.09953 -9.38685 -6.43111 3.081 -9.42489 -5.7962 3 -10.1734 -6.07496 2.43715 -10.9647 -6.51881 3.11565 -11.5973 -6.57032 3.32356 -12.5609 -7.40635 3.93042 -12.6804 -8.03668 4.03978 -11.9065 -8.1488 4.75297 -11.1913 -9.01927 5.26095 -10.968 -9.71649 5.64889 -11.6276 -9.38183 6.33485 -12.2327 -8.37078 6.44808 -12.0336 -7.5173 6.87425 -12.2551 -6.80898 6.14408 -12.5147 -7.68864 5.93115 -13.0475 -8.28557 5.68163 -13.8402 -7.92576 6.23859 -14.6798 -6.93604 6.33008 -14.4608 -7.09488 6.97884 -15.1803 -7.06823 7.86142 -15.5981 -6.24323 7.7537 -16.0811 -5.29963 8.0926 -16.2411 -4.70596 7.25744 -16.1074 -4.15664 7.02818 -15.3362 -3.57626 6.32076 -14.9794 -3.32979 5.5224 -15.5376 -3.77655 4.59611 -15.4729 -3.87301 4.86542 -16.4355 -3.50081 4.19756 -17.0427 -2.70577 3.98901 -16.5369 -2.8612 3.34163 -15.7529 -3.19529 2.97499 -16.599 -2.66609 2.21388 -16.9912 -3.54406 1.95874 -17.3922 -3.95682 2.72012 -17.9704 -3.78366 3.62749 -18.2961 -4.0968 4.57844 -18.4011 -3.77522 5.47136 -18.6913 -4.0629 6.00749 -19.5107 -4.25354 7.02058 -19.2838 -3.43751 6.64512 -19.867 -3.00867 6.43205 -20.7848 -2.38617 6.84752 -21.3729 -2.0709 6.4896 -22.3222 -2.53383 6.62209 -23.2045 -2.18977 6.30646 -24.0833 -1.61252 6.60327 -24.8312 -2.65301 6.73655 -24.8664 -3.34414 6.00816 -25.0081 -3.08267 6.05736 -26.0135 -3.50899 5.1363 -26.1347 -3.28069 4.74597 -27.0133 -3.24162 4.88047 -28.0608 -4.1502 4.8764 -27.9491 -4.45513 4.52331 -28.8361 -4.8052 3.8377 -29.3994 -5.70892 4.07492 -29.9118 -4.97103 3.87697 -30.511 -3.98478 3.80747 -30.699 -3.41675 4.5233 -30.3938 -3.12763 4.51863 -29.418 -3.29134 3.55173 -29.8865 -2.83218 3.33207 -30.8075 -2.47378 3.03689 -29.9614 -2.47982 2.80388 -29.0118 -2.30081 2.63418 -28.0162 -1.77025 1.79528 -27.837 -0.880822 1.6327 -27.4569 -0.468344 1.17956 -28.1264 --0.473379 0.7629199 -28.1304 --0.817281 0.3713149 -29.0043 --0.251656 -0.4155941 -28.6204 -0.336359 -1.0061 -27.9357 -0.981935 -1.47798 -28.557 -1.89055 -1.33582 -29.1727 -2.16018 -2.12165 -29.7418 -2.18177 -3.10533 -29.7973 -1.34594 -3.5632 -29.6523 -0.519632 -3.40402 -29.1321 -0.210036 -3.33602 -28.1677 --0.320677 -4.0814 -28.4856 -0.01516317 -4.62418 -29.252 -0.904583 -5.02677 -29.078 -1.33119 -5.43753 -29.8197 -1.92359 -6.00717 -30.4431 -1.89713 -6.76985 -29.7707 -2.5093 -7.36453 -29.3099 -2.283 -7.99623 -30.01 -3.25254 -7.92979 -30.2839 -3.51203 -8.9136 -30.382 -3.86999 -9.67557 -30.9128 -4.81746 -9.76867 -31.3594 -5.33818 -10.5129 -31.9569 -5.21463 -11.1104 -32.7599 -5.01113 -10.6709 -33.6872 -5.08952 -9.92232 -34.3676 -4.42354 -9.19072 -34.1802 -4.53919 -8.2287 -34.4126 -4.37979 -7.83525 -33.4759 -4.72326 -8.09277 -32.5792 -4.53667 -7.18129 -32.2742 -5.34955 -6.96061 -31.753 -5.51886 -5.92376 -31.7724 -5.39783 -6.22247 -30.9379 -6.35566 -5.92 -30.6892 -6.80085 -6.80366 -30.4697 -7.16652 -6.13492 -29.8468 -7.26347 -6.76673 -29.0221 -7.49331 -6.97518 -28.1247 -7.37385 -7.91778 -27.7451 -7.90949 -8.09481 -26.8869 -7.76338 -7.18915 -27.1929 -8.82503 -7.00363 -27.0507 -9.63547 -6.75775 -26.6117 -10.5011 -6.59575 -26.051 -10.1762 -7.40917 -25.6643 -10.7883 -7.94803 -26.324 -10.8396 -7.61944 -27.2289 -11.5814 -7.44588 -27.869 -11.4657 -8.20921 -28.5149 -11.7499 -8.86654 -29.1529 -11.979 -9.06614 -28.2791 -12.1384 -9.75317 -29.0523 -11.1896 -9.90994 -28.8298 -11.3431 -10.8054 -28.4115 -12.1131 -11.5149 -28.2817 -12.7952 -12.0665 -28.7832 -13.033 -13.0071 -28.9071 -13.0271 -13.6799 -28.2579 -13.8044 -13.8836 -28.8353 -12.9849 -14.4784 -28.8907 -12.2553 -13.8761 -29.2943 -11.3957 -14.2002 -29.7687 -11.0492 -14.4429 -28.8352 -11.0377 -15.3459 -29.2215 -10.3889 -15.0386 -29.9342 -10.017 -14.3301 -29.25 -9.16488 -13.7682 -29.3931 -9.03591 -13.0454 -30.1113 -8.64722 -12.2141 -30.4057 -8.27525 -12.3187 -31.3987 -8.21517 -12.3909 -32.3636 -7.54178 -11.6982 -32.4379 -7.86355 -11.348 -31.5243 -8.21355 -10.5573 -30.9218 -7.47991 -10.5909 -30.2689 -6.60058 -11.0237 -30.4514 -6.81952 -11.2692 -29.5327 -6.09657 -10.8189 -29.0003 -6.12094 -11.647 -28.3699 -6.70404 -12.2366 -27.8746 -7.12831 -12.3254 -26.9666 -7.20566 -11.5409 -26.3733 -6.36072 -11.5111 -26.8736 -5.54071 -12.106 -26.867 -4.78478 -11.862 -27.355 -5.20832 -10.9339 -27.1806 -5.04158 -10.8174 -28.1766 -5.17188 -9.83069 -27.8874 -4.84483 -9.59129 -26.9573 -5.02834 -9.05155 -26.15 -5.27432 -8.0303 -26.071 -5.05258 -7.32274 -26.7556 -4.52852 -7.01088 -27.5214 -4.14285 -6.46836 -28.2113 -4.59063 -5.79881 -28.8525 -4.74921 -4.97668 -28.3892 -4.90164 -4.73063 -27.4656 -5.68624 -5.00372 -26.9419 -6.38839 -4.83949 -27.678 -7.26102 -4.72727 -27.2083 -8.08763 -4.35776 -27.4991 -8.53558 -4.28826 -28.4263 -8.44947 -3.3774 -28.4398 -9.16201 -3.14369 -27.7462 -9.97739 -2.66013 -27.5914 -9.44574 -2.06197 -28.1615 -9.84319 -1.62023 -27.3382 -9.50087 -0.8550741 -27.8355 -9.80294 -0.1625891 -28.4933 -9.38476 0.5225719 -29.0625 -10.1141 0.5461579 -29.6858 -10.5956 1.31519 -29.2146 -10.0214 1.78767 -29.7784 -10.0002 1.29642 -30.6815 -10.0139 1.56712 -31.6304 -10.8484 1.12109 -31.8816 -10.9408 1.59128 -30.9907 -11.2471 0.7206639 -31.0477 -11.8473 0.03473953 -30.5507 -11.3176 0.1451689 -29.695 -11.7833 -0.2547441 -28.9011 -12.3364 0.3334029 -29.4862 -13.3807 0.3132039 -29.8085 -14.0512 -0.4090351 -29.8629 -14.5112 -1.28344 -29.5757 -14.6965 -1.41305 -28.5115 -13.8841 -0.8553391 -28.1293 -14.0767 -0.1549331 -27.5044 -13.6415 -0.9264271 -26.9782 -12.9158 -1.59268 -26.829 -12.9712 -1.57771 -25.8562 -12.971 -0.6946841 -25.3781 -13.624 0.07821713 -25.6714 -14.2629 0.3773859 -24.925 -14.5004 1.09407 -24.2732 -13.9984 1.69374 -24.9613 -13.1313 1.3904 -24.6008 -12.5443 0.9985149 -23.8762 -11.9775 1.07109 -23.1062 -12.1191 2.01265 -23.1514 -11.5126 2.22838 -22.3617 -12.3777 2.29544 -21.8151 -12.656 1.49234 -21.389 -12.0212 1.01422 -20.7757 -11.6526 1.0851 -19.8941 -11.7524 1.35294 -18.9656 -12.6694 0.9086989 -18.6513 -12.4745 0.01534483 -18.188 -13.32 -0.4357571 -18.4767 -13.3612 -1.46712 -18.5708 -13.1586 -2.3857 -19.0798 -13.463 -3.10622 -19.7748 -13.3349 -3.31244 -20.8021 -13.8867 -2.49516 -20.8328 -14.1358 -1.53501 -20.7255 -13.8217 -1.82163 -21.6675 -14.8642 -1.99195 -21.7782 -14.9807 -2.42784 -20.9365 -14.7901 -3.31141 -20.4453 -14.4959 -4.03357 -19.9594 -14.9408 -4.53342 -20.6615 -14.2089 -4.48987 -21.4295 -13.6773 -4.07448 -22.1025 -12.623 -4.09084 -22.0604 -12.3007 -5.02232 -21.8798 -13.2635 -5.10807 -21.6987 -13.8206 -5.56189 -21.064 -14.6592 -5.5568 -21.643 -15.2531 -5.18259 -22.3581 -16.3165 -4.961 -22.3923 -16.8019 -4.07673 -22.5902 -16.8093 -3.37573 -21.8703 -17.424 -2.75211 -21.3873 -17.9847 -2.18889 -20.7834 -18.4649 -1.57189 -20.176 -17.6894 -0.9479571 -20.0145 -16.853 -1.37769 -20.3474 -16.0997 -2.00263 -20.1842 -16.4455 -3.02969 -20.045 -15.5347 -2.81767 -19.6446 -15.8433 -2.2678 -18.8755 -15.6744 -1.84415 -17.9564 -16.5063 -1.43461 -17.5864 -16.269 -2.05528 -16.8256 -16.1718 -2.78498 -16.1242 -16.1267 -3.56592 -16.7523 -15.5378 -3.29951 -17.5547 -14.9829 -3.77185 -18.1466 -14.3896 -4.18561 -18.8649 -13.709 -3.92916 -18.1487 -13.5992 -4.93767 -17.9699 -13.1482 -5.35263 -17.1672 -13.6469 -5.05812 -16.3533 -14.5416 -4.58744 -16.3815 -15.1709 -4.12822 -15.7046 -14.2655 -4.53703 -15.3925 -13.6372 -4.19944 -14.7103 -13.2391 -5.07265 -14.5407 -13.6046 -5.08525 -13.6437 -14.5714 -5.26758 -13.7577 -14.2504 -6.12994 -13.6185 -15.1579 -6.04909 -13.3687 -14.8702 -6.70207 -12.6884 -15.0434 -5.8083 -12.4633 -14.7221 -4.91122 -12.5502 -13.7831 -4.95453 -11.9906 -14.51 -4.17466 -11.9651 -15.2092 -3.48703 -12.0078 -15.9064 -3.97296 -11.5874 -15.5223 -4.54755 -10.8732 -15.7846 -3.7937 -10.276 -16.1344 -2.90733 -10.4124 -16.7336 -3.31813 -9.65908 -16.8902 -4.26469 -10.0278 -17.8043 -4.66825 -10.0433 -18.5684 -4.73736 -9.38081 -18.0771 -3.9785 -8.94334 -18.4763 -3.3055 -8.32634 -18.0568 -2.49929 -7.95927 -17.6372 -3.22325 -7.3535 -18.285 -3.2772 -6.50694 -17.9076 -3.00723 -5.62582 -17.5737 -2.29616 -4.96249 -16.9633 -3.03125 -4.81968 -16.5352 -2.46328 -4.07578 -15.7388 -2.82766 -4.4039 -15.6945 -3.09081 -5.36262 -15.6537 -2.13673 -5.48058 -14.9886 -1.47996 -5.47458 -14.0808 -1.39733 -5.06001 -14.0184 -2.29772 -4.58455 -13.3486 -2.9164 -5.02938 -13.2026 -2.67986 -5.9712 -12.3556 -2.62363 -6.40864 -11.7994 -2.01497 -5.9234 -11.5779 -1.2715 -6.63538 -10.7233 -1.7547 -6.91737 -10.0097 -1.53289 -6.25041 -10.2788 -2.5241 -6.24662 -10.6859 -2.94635 -5.5698 -10.1941 -3.61472 -5.07301 -9.63327 -3.64186 -4.21502 -9.97663 -3.23628 -3.45578 -10.6255 -2.77138 -4.11198 -11.0764 -2.07859 -4.54257 -10.3794 -1.34971 -4.56577 -10.9056 -0.7742611 -5.1712 -10.7601 -0.5988941 -6.14657 -10.0201 -0.3498951 -6.736 -9.56173 0.2448189 -7.40254 -8.96884 0.8625779 -7.98209 -9.4966 1.76613 -8.04602 -9.30732 2.02573 -9.01255 -10.0298 2.79604 -9.10807 -9.39083 3.51902 -9.38468 -8.46473 3.72907 -9.22976 -7.49022 3.69925 -9.21644 -7.50989 2.73105 -8.95594 -7.64278 2.54439 -8.02612 -7.22861 2.43876 -7.08136 -8.0505 2.51764 -6.50477 -7.92638 3.2774 -5.84715 -8.91942 3.25491 -5.50088 -9.2904 2.37904 -5.21342 -9.00911 2.52287 -4.24593 -9.81047 2.05468 -3.97039 -10.0272 1.05703 -4.14349 -10.9899 1.22085 -4.10578 -11.2696 2.25939 -4.04336 -12.2606 2.4352 -4.32165 -12.0142 1.71169 -3.60098 -12.4887 0.8528349 -3.86981 -13.3957 1.20839 -3.76264 -13.8089 0.3693879 -4.07088 -14.6663 0.1264769 -4.48157 -14.6317 1.08248 -4.11927 -15.424 1.19376 -3.50812 -14.6279 1.64701 -3.23632 -14.0894 1.06398 -2.64908 -13.1095 1.17704 -2.34409 -12.6362 0.9105889 -1.54403 -11.9342 0.3793159 -1.13185 -12.1283 -0.1130141 -1.97592 -12.9193 -0.3969411 -1.65496 -13.4266 -0.02087787 -0.8681569 -13.7364 -1.00562 -0.9260419 -14.5763 -1.55985 -0.9393549 -15.5517 -1.61777 -1.37552 -15.679 -1.34246 -0.4467289 -16.2365 -1.07266 0.3592451 -16.1184 -0.6931541 1.26246 -16.4701 0.1262039 1.696 -16.4787 -0.5821111 2.41261 -17.3634 -0.6170291 1.92125 -17.5149 0.09815803 1.2855 -17.8434 1.02557 1.75355 -18.0722 0.2895029 2.46331 -18.8874 0.2942659 3.13181 -18.3704 -0.4801701 3.33966 -17.7438 -1.17191 3.1344 -18.4039 -1.79234 2.66889 -19.0699 -1.97952 1.98051 -19.6118 -2.67478 2.39672 -20.467 -2.38723 2.00689 -21.3418 -2.02659 2.48542 -22.3014 -1.94209 2.24263 -21.7882 -2.55163 1.55026 -21.2197 -3.22487 2.03667 -21.0667 -3.80485 1.25485 -20.8853 -4.71653 0.8937581 -20.8842 -5.22049 0.01490852 -20.3767 -5.40465 -0.8845299 -20.1103 -5.08309 -1.83054 -20.3476 -4.95361 -2.7484 -19.522 -4.45129 -2.55985 -18.8294 -4.33835 -1.81075 -17.9996 -4.52407 -2.26376 -17.7458 -5.4506 -2.44964 -16.7254 -5.30448 -2.17788 -16.2565 -4.60719 -2.74364 -16.2151 -3.72685 -3.29333 -15.7262 -2.99153 -2.789 -15.6614 -3.43015 -1.90665 -16.1292 -2.85876 -1.2366 -15.7095 -2.35385 -0.4792149 -14.8126 -2.49056 -0.00487544 -14.0135 -2.31098 -0.5730929 -14.0405 -3.34851 -0.6600199 -13.9938 -3.29242 0.3207961 -14.2157 -3.20544 1.2619 -14.4434 -2.32031 1.04644 -14.5337 -1.81509 1.97571 -14.6316 -2.22372 2.84149 -14.9318 -1.73737 3.66671 -15.1967 -0.8580311 3.32 -14.7638 -0.6207671 2.48605 -14.859 0.3912219 2.70661 -15.2655 1.19274 2.19759 -16.1679 1.5958 2.39472 -16.9944 1.80276 1.78754 -17.0867 2.28562 0.9947541 -16.6612 2.40308 0.09233732 -16.1987 1.89342 0.8373681 -16.2368 1.39975 -0.04241388 -16.8675 1.13099 -0.6943039 -16.1921 1.07362 -1.3948 -16.1127 1.96421 -0.9369509 -15.4527 2.17524 -0.2510649 -14.9275 2.30896 -1.13687 -14.9215 3.15452 -1.76988 -15.1967 4.02254 -1.35802 -15.7645 4.51021 -1.92093 -15.5495 4.06478 -2.77171 -16.1881 4.08262 -3.54525 -16.4537 4.07465 -4.55948 -16.4725 3.28822 -5.31195 -16.0486 2.6653 -5.96255 -16.5763 2.91005 -6.74614 -17.0608 2.73276 -7.61758 -17.7823 2.66657 -8.32062 -17.5337 3.07272 -9.24231 -16.5839 2.8334 -9.19496 -15.9743 3.33937 -9.83763 -15.3707 2.59274 -9.4717 -14.8341 3.40546 -9.60853 -14.4539 3.51085 -8.61991 -14.8824 4.28413 -9.05905 -15.5919 4.78013 -9.47673 -15.4002 4.74092 -10.4498 -15.397 3.85587 -10.9188 -14.4842 3.413 -11.0031 -13.7385 2.88276 -10.5732 -13.3438 3.40957 -11.342 -13.2453 4.2327 -10.8042 -12.3601 4.66098 -10.7721 -11.4175 4.73637 -10.3491 -11.2748 3.98291 -10.972 -11.1334 3.36611 -10.2302 -11.3071 3.38037 -9.22031 -10.6439 3.83747 -8.71752 -9.94018 3.45408 -8.12362 -10.8207 3.02489 -8.23461 -11.6785 3.13409 -7.70041 -12.0286 3.05186 -6.73526 -12.9149 3.3104 -6.33065 -12.7985 3.68912 -5.41154 -11.955 3.96476 -5.01626 -11.1483 4.37331 -5.46209 -10.8613 3.67797 -6.06642 -10.49 4.11244 -6.85732 -11.0824 4.87668 -7.25349 -11.4962 5.09625 -8.17717 -12.1741 4.71646 -8.88149 -13.1384 4.74822 -8.9724 -12.9058 4.12982 -8.25632 -13.3133 3.26413 -7.9317 -14.0789 2.62308 -7.77368 -14.3067 1.68003 -7.80587 -14.7082 1.71386 -6.94262 -14.427 1.15472 -6.08468 -13.6346 0.8188369 -6.65335 -14.2709 0.3366099 -7.22479 -15.0986 0.8485969 -6.84214 -15.4315 0.9707859 -7.81995 -15.0741 0.1821259 -8.19281 -14.5054 0.4836509 -9.03958 -14.3164 1.09207 -9.83175 -15.3352 0.8281999 -10.0375 -15.8757 1.37215 -10.6568 -14.9125 1.5054 -10.8169 -14.3003 1.04402 -11.5438 -14.4834 1.50661 -12.3781 -15.1933 0.9679929 -12.0703 -15.2584 -0.01956057 -11.7424 -14.2208 0.08999403 -11.7888 -13.4065 -0.4224071 -12.1781 -13.3072 -1.43451 -12.1269 -13.3096 -1.25892 -11.1301 -12.6519 -1.11074 -10.4171 -12.2453 -1.91768 -10.9155 -12.0635 -1.75737 -9.93255 -11.4086 -2.33386 -10.415 -10.9822 -1.65571 -10.9463 -11.536 -1.07534 -11.5186 -12.0409 -1.04854 -12.3552 -11.7672 -0.2290091 -12.8485 -11.9172 0.7501209 -12.5936 -12.8457 1.04173 -12.459 -13.2488 1.41438 -11.6478 -12.6421 2.11717 -11.2751 -12.7883 2.37552 -10.2456 -13.4358 1.55399 -10.09 -12.8206 0.9532059 -10.6801 -11.8302 0.9513919 -10.9439 -11.8546 0.2022549 -10.216 -11.8789 0.6913819 -9.3284 -12.2733 1.54588 -9.83028 -12.9037 1.54605 -9.06158 -12.7228 0.6377969 -8.60459 -12.2693 1.1903 -7.82237 -11.5584 1.90742 -8.06845 -11.6047 2.07137 -7.01683 -11.8871 1.59742 -6.1281 -11.4559 0.9709069 -5.50432 -12.462 0.7939929 -5.15642 -13.2961 1.32215 -5.07588 -13.7728 2.22116 -5.04628 -13.682 2.57907 -5.96767 -14.5425 3.11385 -5.94712 -14.297 3.41929 -6.88027 -14.0468 4.38618 -7.27132 -13.313 5.04661 -7.25834 -13.9517 5.69365 -7.75479 -13.5285 6.38308 -7.1187 -14.4408 6.57511 -6.78867 -14.89 5.65569 -6.66026 -15.8404 5.53981 -7.14943 -16.0236 6.10396 -6.38402 -16.8893 6.27406 -6.94976 -17.8401 6.37384 -6.77608 -17.967 5.35583 -6.44632 -18.8145 5.18112 -7.07649 -19.3614 5.89209 -6.7676 -19.352 6.22546 -7.68148 -18.4306 6.3424 -7.91496 -18.7468 6.60585 -8.8932 -18.0056 6.03088 -9.30931 -17.1587 6.1912 -9.81189 -17.6331 6.74784 -10.4772 -18.3913 7.29002 -9.95377 -19.1994 7.86115 -10.0286 -19.2825 7.90464 -11.0507 -18.8465 8.80903 -11.2177 -18.4513 8.61911 -12.091 -19.4699 8.85533 -12.2342 -20.0552 9.33022 -12.9695 -20.2094 10.3249 -13.2205 -19.5037 10.2139 -14.0166 -20.3405 9.83968 -14.321 -20.5369 9.60326 -15.2446 -21.2095 9.81526 -16.0299 -21.9992 10.1368 -16.4565 -22.8761 10.4307 -16.7392 -23.1207 10.8313 -17.6041 -23.1943 11.103 -18.6315 -22.2539 10.8663 -18.8297 -21.9497 11.4539 -18.0287 -21.0268 11.6202 -18.2114 -20.2085 11.9662 -18.6379 -19.9476 11.9958 -19.5739 -19.7844 11.2751 -20.2549 -20.7522 10.8393 -20.2955 -20.4533 10.2647 -21.0871 -19.5554 9.92699 -21.2499 -19.2872 9.06925 -20.8881 -19.4157 8.31743 -21.4635 -19.0646 7.46462 -21.8705 -19.7216 7.57518 -22.6319 -20.3874 6.89598 -22.1875 -20.2323 6.28496 -21.4063 -20.7337 6.47099 -20.5818 -21.6751 6.36479 -20.431 -21.7101 7.04941 -21.1726 -21.7536 8.00527 -21.6462 -20.9606 7.8585 -21.0786 -21.6316 8.44915 -20.604 -22.5156 8.06367 -20.1653 -23.4009 8.23874 -20.5528 -23.5232 8.54244 -21.3975 -24.1643 8.55011 -22.2233 -24.9396 7.89034 -21.9929 -24.8108 8.12099 -22.9272 -25.5894 7.4792 -23.2 -26.0837 6.57346 -23.2886 -25.2616 6.13181 -23.4358 -25.6963 5.39455 -23.9849 -26.0398 4.70646 -23.3035 -25.2131 4.12607 -23.4105 -25.6536 3.52208 -24.0806 -26.3351 3.14621 -23.4477 -25.8045 2.93677 -22.575 -25.2402 3.32625 -21.8372 -24.3347 3.68805 -21.6606 -24.0049 4.30727 -22.3326 -24.4184 5.08319 -22.829 -23.841 5.71679 -22.2985 -23.9992 6.4057 -23.0256 -23.0648 6.44134 -23.2946 -23.7556 6.27281 -23.9554 -23.6338 5.91802 -24.9007 -23.4787 4.92199 -24.9718 -22.52 4.60056 -24.7475 -22.3884 4.25722 -25.6656 -22.1294 5.25041 -25.7193 -21.1695 5.43938 -25.6191 -20.6089 6.10657 -26.1601 -19.8986 6.61584 -25.739 -19.0042 6.61912 -25.3213 -18.339 5.98529 -24.9693 -18.6889 5.05501 -25.1489 -19.0657 4.34923 -25.7066 -18.1529 3.97515 -26.0929 -17.3753 4.04641 -26.7362 -17.407 3.03092 -26.534 -16.4778 2.85526 -26.9508 -15.9507 3.11916 -27.7328 -14.958 2.8364 -27.7433 -14.4377 3.6663 -28.1046 -13.9859 4.55076 -28.2773 -13.1932 4.62419 -28.8549 -13.2278 5.57931 -29.0656 -13.0516 6.44268 -28.5633 -13.8585 5.80314 -28.1583 -14.0863 5.99596 -27.2717 -14.55 6.72797 -27.7527 -15.5066 7.10238 -27.634 -15.8199 7.77549 -28.2789 -16.1101 6.93692 -28.7445 -16.2878 6.11166 -29.2676 -16.6098 6.14589 -28.2516 -17.3422 6.78692 -28.661 -17.2551 6.43241 -29.5149 -17.4395 5.60016 -30.0574 -17.249 4.98773 -29.3235 -16.3513 4.65396 -29.5521 -16.8069 4.08169 -30.2669 -16.7062 3.36094 -30.9375 -16.6263 2.79152 -31.7828 -15.6642 2.47479 -31.8849 -14.9214 3.0126 -31.4689 -15.057 4.01079 -31.6645 -14.1634 4.01343 -31.2288 -14.0513 4.59775 -30.4022 -13.1186 4.81774 -30.1855 -12.2397 4.93471 -30.6912 -11.2974 4.96817 -31.0692 -11.3244 4.35369 -30.3675 -10.8036 4.30037 -29.5046 -10.4577 4.9605 -30.1591 -10.0127 5.50159 -29.4315 -10.6399 6.21043 -29.1637 -10.4951 6.93043 -28.4048 -10.6603 7.92603 -28.2242 -9.89596 8.41012 -28.5374 -8.95556 8.22957 -28.5538 -8.16985 7.59181 -28.8416 -7.3461 8.04894 -28.4607 -6.97548 7.18695 -28.7287 -7.55345 6.39697 -28.4303 -7.64747 5.40236 -28.2908 -7.68609 4.95802 -29.1409 -7.27036 4.90015 -30.0199 -8.06286 4.41247 -30.5232 -8.71962 4.37611 -31.1994 -8.64164 3.36824 -31.0376 -8.45495 3.63326 -30.0409 -7.60238 3.40644 -29.5667 -6.58974 3.40478 -29.8311 -6.12144 2.6088 -29.5908 -6.89167 2.47347 -30.1813 -7.18708 1.89536 -29.4289 -6.48826 1.30716 -29.0725 -5.51923 1.17368 -28.8169 -5.94878 0.7978029 -28.0479 -5.74863 -0.1570281 -27.9844 -4.895 0.2963629 -27.8227 -4.79267 -0.5367211 -27.2497 -3.93744 -0.9663941 -27.5728 -4.56456 -1.73799 -27.4191 -5.21463 -1.19153 -27.9984 -6.06472 -1.49444 -27.8278 -6.35698 -2.01005 -27.0794 -7.21768 -1.879 -27.4199 -7.28432 -2.64582 -26.7796 -7.13094 -2.31367 -25.844 -6.92591 -2.04622 -24.866 -7.47935 -2.93922 -24.9071 -8.46587 -3.16137 -25.018 -9.30086 -2.67239 -25.0559 -10.2174 -2.94317 -24.7798 -10.6402 -3.79973 -24.9599 -11.1253 -3.54142 -24.1165 -11.8507 -3.14342 -24.6472 -12.924 -3.12016 -24.7422 -13.4687 -3.86899 -24.1543 -13.4261 -4.87918 -24.0701 -12.7203 -5.51014 -24.4726 -13.2377 -6.3597 -24.5313 -12.2869 -6.33369 -24.2292 -11.5403 -5.81104 -23.9835 -10.9147 -5.0318 -23.6821 -10.3711 -4.41761 -23.1248 -10.9705 -3.60087 -23.0866 -11.6636 -2.85731 -23.1448 -12.6433 -3.04284 -23.4059 -13.4645 -2.61364 -23.0394 -12.6994 -2.43511 -22.3385 -12.1979 -2.48017 -21.4694 -12.035 -1.49589 -21.6645 -11.8517 -0.9023341 -22.4657 -11.1045 -1.537 -22.7169 -11.1471 -0.6786171 -23.296 -11.5166 -0.07866817 -24.0171 -11.0773 -0.6396311 -24.6777 -10.4181 0.06312093 -24.3208 -10.4014 1.02761 -24.2941 -11.1328 1.7001 -24.2083 -11.0246 2.39041 -24.9028 -10.1146 2.80036 -25.0601 -10.8975 3.33309 -25.4118 -11.6985 3.27144 -24.8998 -12.6898 3.40995 -24.986 -13.4839 3.04446 -25.5493 -14.3707 3.3789 -25.2322 -13.9612 4.26067 -25.3843 -14.9567 4.5793 -25.1674 -14.9044 5.54991 -25.4008 -14.3251 6.1431 -25.9012 -13.7458 5.86441 -25.1751 -13.0883 6.13362 -25.9153 -12.876 5.16636 -26.0836 -12.4766 4.54109 -25.4068 -12.1844 4.88739 -24.5002 -11.8613 5.8248 -24.5759 -12.5216 6.30499 -24.069 -12.9059 7.0223 -24.7404 -12.0526 7.42872 -24.6595 -11.1499 7.15045 -24.7132 -10.739 7.16282 -23.7306 -10.1329 7.94379 -24.0149 -9.90671 7.98848 -23.0486 -9.50795 7.17317 -23.2863 -9.56063 6.29643 -22.6844 -10.3805 5.65452 -22.5087 -10.8667 4.82165 -22.148 -11.6282 4.22722 -21.686 -11.4162 3.58033 -21.0112 -10.9037 3.10337 -20.3008 -11.9149 3.20287 -20.0903 -12.382 3.25827 -19.1799 -11.5551 2.76777 -19.2999 -11.1669 3.5594 -18.8522 -11.7635 4.03749 -18.2174 -11.0243 4.75617 -18.2404 -10.0477 4.83393 -18.6581 -9.99544 5.21951 -17.7213 -10.6087 5.94995 -17.3615 -9.83696 5.821 -16.7878 -10.547 5.27953 -16.2631 -10.0616 5.83595 -15.6272 -10.9277 5.51573 -15.1778 -10.9266 5.4957 -14.1797 -11.2714 4.97513 -13.4157 -11.4724 4.13163 -13.9285 -11.9468 4.50216 -14.6903 -12.2711 3.5726 -14.4004 -11.6863 2.74258 -14.1987 -12.0507 1.84155 -14.1358 -12.761 1.83504 -14.7691 -12.1269 1.24347 -15.3429 -12.7785 1.37146 -16.083 -12.4003 0.5935119 -16.5393 -12.8943 1.14538 -17.2795 -12.9455 2.17544 -17.4142 -12.5365 3.0245 -17.3245 -11.4876 3.1543 -17.2938 -11.5017 3.94966 -16.7823 -12.4398 4.09095 -16.4007 -13.0319 4.84406 -16.1864 -13.9993 4.52609 -15.9298 -13.9051 4.85535 -14.9411 -14.7012 5.11444 -15.5092 -15.0051 5.38136 -16.4317 -14.628 6.21561 -16.912 -14.5374 7.213 -16.6225 -13.5585 7.08386 -16.5015 -12.7145 7.30605 -16.086 -12.0422 7.60603 -15.398 -11.4977 8.15367 -14.7384 -11.7297 8.05142 -13.7711 -12.6602 8.33642 -13.5453 -13.3493 8.72818 -13.029 -13.7053 8.94013 -13.9854 -14.3182 8.85112 -14.7438 -15.0917 9.45458 -15.0775 -15.7583 10.1965 -15.2939 -15.4278 11.0587 -15.6253 -14.6266 11.304 -16.2189 -15.1539 12.0237 -16.717 -15.0376 13.0011 -16.9547 -14.3545 12.9533 -16.1964 -13.8159 12.1484 -15.8521 -13.3894 11.6777 -16.6061 -12.7379 11.0481 -17.0469 -12.2009 11.8861 -17.169 -11.5491 11.8505 -17.9994 -10.8503 11.6896 -17.3548 -11.2965 10.8699 -17.0516 -11.5343 10.4073 -16.1823 -10.8307 9.73195 -16.3936 -10.6225 9.1503 -17.1523 -9.83779 9.31229 -16.5146 -8.96928 9.46025 -17.0296 -7.94626 9.49113 -17.165 -7.70431 8.592 -16.8308 -6.96636 8.00885 -17.2296 -6.12195 8.60937 -17.1311 -6.54256 9.48999 -17.3044 -6.1305 10.4079 -17.6435 -5.4043 9.74586 -17.5282 -4.45777 9.53636 -17.6369 -3.79193 10.2115 -17.314 -4.36685 10.2796 -16.4622 -3.96229 10.6455 -15.6046 -3.77777 10.3829 -14.7195 -4.39461 9.67209 -14.9967 -5.01537 9.25267 -15.73 -5.85486 9.48188 -15.2829 -5.72489 9.97266 -14.45 -6.03176 10.9377 -14.4703 -6.73038 10.3159 -14.6509 -6.25536 10.7591 -15.3238 -6.19581 11.6232 -15.7833 -7.12244 11.5937 -16.154 -7.30839 12.5423 -16.2213 -7.52548 12.7749 -15.1965 -6.58837 12.7291 -14.8853 -6.46676 13.0875 -15.7398 -6.02706 13.539 -16.495 -6.22456 14.5037 -16.6394 -6.94173 15.1697 -16.4213 -6.72264 16.1265 -16.797 -7.56562 16.6728 -16.8041 -8.54068 17.023 -16.7082 -8.49525 17.5181 -17.5024 -7.84517 17.9726 -18.0851 -7.22627 18.3612 -18.7731 -6.39976 18.9094 -18.6001 -6.24195 19.7306 -19.1118 -5.64446 20.5441 -19.0595 -6.24801 21.2389 -19.455 -6.3822 21.4693 -18.4279 -6.85795 20.5184 -18.2372 -6.57375 20.8758 -17.3276 -7.29466 21.4101 -17.0322 -7.48928 21.0578 -16.0412 -7.2348 20.982 -15.1145 -7.05519 21.839 -14.6871 -7.25552 22.5139 -15.3984 -7.11191 22.2885 -16.3341 -6.68449 23.1229 -16.7438 -7.13344 22.4979 -17.3773 -7.61477 22.4854 -18.2374 -8.56215 22.3866 -18.5549 -8.96347 21.7959 -19.2354 -9.28343 22.7467 -19.4352 -9.72549 23.6017 -19.8103 -8.97944 24.2216 -19.9478 -9.06487 24.3506 -18.9358 -8.31762 24.9166 -19.0705 -8.40817 25.8933 -18.9174 -8.4622 26.35 -18.0718 -8.11075 27.1083 -17.4803 -7.16186 27.1145 -17.181 -6.88919 27.1088 -16.2061 -7.6819 26.8554 -15.611 -7.54082 25.9019 -15.6306 -7.34015 24.9735 -15.6291 -6.86428 25.5163 -16.4031 -5.93127 25.3184 -16.1173 -5.34617 25.5586 -15.4061 -5.68436 26.0251 -14.6847 -5.94451 25.9567 -13.6574 -5.71832 25.2113 -13.0138 -6.60687 24.7982 -12.9155 -7.6378 24.8837 -12.9322 -8.00459 24.0925 -13.3408 -8.91954 23.7864 -13.6263 -9.44243 24.1165 -14.4233 -10.362 24.439 -14.7685 -10.9508 24.2002 -15.5118 -11.3023 24.3313 -16.431 -11.3047 24.2369 -17.4181 -11.0907 23.2682 -17.4978 -10.108 23.51 -17.5063 -9.31547 24.1793 -17.4631 -8.66281 23.6649 -18.0304 -8.253 23.2486 -17.2098 -8.20974 23.4924 -16.2698 -8.39411 23.2101 -15.2941 -9.30967 22.9182 -15.6066 -9.19444 21.9451 -15.2749 -9.49637 22.02 -14.326 -10.5144 22.1799 -14.2873 -10.7257 21.6149 -15.0555 -10.5359 20.6879 -14.6315 -10.4469 20.4042 -15.5954 -10.0922 21.0189 -16.3376 -9.76546 20.1052 -16.6814 -10.2403 19.33 -17.1467 -10.9707 18.8089 -16.7023 -11.9361 18.4811 -16.8391 -12.2588 17.9232 -16.1445 -13.0844 17.6464 -16.7097 -13.9919 18.1613 -16.7212 -14.5481 18.2884 -15.9529 -14.9734 18.7607 -15.1396 -15.2427 18.6741 -14.1858 -15.7545 17.8658 -14.39 -16.4135 18.3923 -13.7747 -16.9551 19.2089 -13.9954 -17.0557 20.1534 -14.2131 -17.0175 20.7993 -14.9973 -16.1989 20.4435 -15.2854 -16.0672 21.0087 -16.1413 -15.3604 20.271 -16.2835 -14.8687 19.442 -16.5284 -14.4453 20.1057 -17.1095 -15.0481 20.03 -17.8336 -15.0693 19.048 -18.1743 -15.8711 18.7313 -18.7611 -16.353 19.5938 -18.9192 -16.2256 19.7475 -19.893 -17.1968 20.1057 -20.1603 -18.0075 20.63 -19.8053 -18.9767 20.2902 -19.9312 -19.1793 19.3481 -20.0344 -19.1178 18.4319 -20.4064 -19.6056 18.1884 -19.5278 -19.4623 18.3383 -18.5315 -19.5226 17.5006 -17.9852 -18.5976 17.5361 -17.6356 -18.7136 16.7202 -17.1039 -18.7875 16.4042 -16.0877 -18.9348 17.3552 -16.2578 -17.9976 17.4034 -16.4586 -17.1551 17.5538 -16.9889 -16.6602 17.1548 -16.1143 -17.0861 17.8835 -15.6056 -17.7762 17.853 -14.7784 -18.2146 17.0581 -15.073 -19.1445 17.48 -14.8133 -19.5442 17.341 -13.8486 -19.9972 16.9601 -13.1137 -20.2867 17.2195 -12.2146 -19.4063 17.5039 -12.4881 -19.4469 18.401 -11.9701 -20.1871 19.0592 -12.0207 -19.8367 19.9239 -12.1445 -19.5077 20.6394 -11.4848 -18.9679 21.4699 -11.6713 -18.6218 22.3561 -11.4208 -18.0558 23.1732 -11.6052 -17.7543 22.4455 -12.1052 -16.8275 22.7525 -11.8334 -17.1364 22.0307 -11.2404 -16.5055 21.9508 -10.4829 -16.687 21.339 -9.65018 -16.778 20.4984 -9.06227 -15.8524 20.223 -8.81206 -16.3701 19.7201 -8.1183 -17.0657 19.1736 -8.55748 -17.9313 18.6239 -8.50018 -17.2556 17.9533 -8.7759 -16.8278 17.0255 -8.76074 -15.9975 16.6278 -9.06618 -16.1153 16.6972 -10.0841 -16.0932 15.8187 -10.6363 -15.1106 15.6149 -10.6299 -15.0613 16.2218 -9.81418 -14.3411 15.4615 -9.87215 -13.3956 14.9628 -10.0543 -13.3454 14.6405 -10.9855 -13.1781 14.9593 -11.9462 -12.9386 14.0266 -12.0406 -13.9135 13.9984 -11.8495 -14.4968 14.3503 -12.5705 -14.9512 14.6329 -13.4297 -15.9197 14.8069 -13.4046 -16.6787 15.4972 -13.5848 -17.5348 15.2519 -14.0467 -18.0477 14.7764 -13.2986 -18.8898 14.1592 -13.2414 -19.0103 14.6482 -12.4025 -18.7356 13.6721 -12.3037 -18.8811 13.9903 -11.3687 -18.348 14.1555 -10.5833 -18.492 15.0511 -10.174 -19.4596 15.215 -10.0875 -20.1302 14.4569 -9.82517 -19.9681 13.677 -10.4359 -19.5839 13.2001 -9.58381 -20.5171 12.9854 -9.80712 -21.418 12.5263 -9.63585 -20.7156 12.165 -10.2001 -21.1462 12.6588 -10.8175 -21.3834 12.2714 -11.6702 -20.7851 11.4043 -11.7096 -20.428 10.6145 -11.1905 -21.0094 9.84937 -11.44 -21.2737 9.23679 -10.6918 -21.5291 8.3386 -10.416 -22.3362 8.85812 -10.5397 -22.7228 8.32684 -9.76072 -21.9529 8.11323 -9.13114 -21.4662 7.173 -9.09736 -21.11 7.27901 -8.20189 -21.6947 7.87668 -7.55869 -20.7707 7.81212 -7.34495 -19.7721 8.00826 -7.12769 -19.1589 8.81244 -6.97117 -18.2298 8.94195 -7.27861 -18.5123 8.00917 -7.1891 -18.3365 7.48515 -6.36044 -17.6322 7.21992 -5.76041 -18.3278 7.39294 -4.99322 -19.2247 7.62398 -4.78057 -19.371 8.38911 -5.38194 -18.908 8.83791 -4.63457 -18.84 8.35908 -3.77882 -19.9219 8.39034 -3.61952 -20.5669 7.70602 -3.75604 -21.0433 7.0161 -3.22836 -21.8306 6.80903 -2.7185 -21.3759 7.75989 -2.44596 -20.6395 8.40864 -2.38696 -19.8178 7.79994 -2.49438 -18.9295 8.26735 -2.44505 -18.2609 9.00395 -2.5863 -18.7861 9.68774 -2.06646 -18.619 10.6205 -2.13955 -18.86 11.4498 -2.71273 -18.6529 12.1429 -2.0032 -18.1721 12.4332 -2.84281 -18.8267 12.7634 -3.49186 -18.7572 12.1165 -4.23371 -19.2853 11.5524 -4.87436 -18.447 11.0439 -4.72641 -19.0709 10.6271 -4.07885 -19.4073 9.72158 -4.33317 -18.4878 9.70429 -4.05581 -18.0011 10.0617 -3.25282 -17.3548 9.83665 -3.90324 -17.6833 10.3659 -4.63576 -17.0303 9.86674 -5.21106 -17.3928 9.02187 -4.95031 -17.5447 8.13559 -5.24682 -16.6215 8.05804 -5.61603 -16.4862 9.04068 -5.91381 -15.6982 9.56371 -6.19569 -15.2608 9.34576 -5.31796 -15.1302 10.2404 -4.82608 -15.579 11.0467 -4.26553 -15.8638 10.8278 -3.34027 -16.4578 10.8196 -2.48584 -15.842 10.9091 -1.81317 -16.4543 10.4353 -1.20483 -15.5857 9.98316 -1.30524 -14.8305 9.85216 -1.8877 -15.5436 9.26026 -2.16252 -15.3016 8.42722 -2.69323 -15.6347 7.5055 -2.48037 -15.7073 7.29898 -3.47914 -16.1791 7.88899 -4.11281 -16.8966 7.1664 -3.96643 -17.608 7.74413 -3.53316 -18.217 6.95787 -3.22208 -18.0893 6.31717 -2.44422 -17.8222 5.70586 -3.08831 -18.2239 5.80275 -3.97062 -19.0669 5.28414 -3.86991 -19.6129 4.84389 -3.16062 -20.506 4.46417 -3.20851 -20.3597 4.73015 -2.2306 -21.0321 4.06325 -2.00361 -20.8119 3.13989 -1.877 -20.6736 2.8869 -2.78462 -21.5031 2.95569 -3.3933 -20.7946 3.26598 -4.07778 -21.1137 4.00237 -4.61598 -21.0479 3.28134 -5.32973 -21.5771 2.85008 -6.01691 -21.5861 2.05693 -6.66966 -20.5476 2.04462 -6.72882 -20.1331 1.35231 -6.12933 -19.1501 1.42905 -6.4196 -19.0595 2.14387 -7.10515 -19.2086 2.86191 -7.77313 -18.67 3.2666 -8.54398 -18.501 4.25459 -8.69882 -17.5236 4.46066 -8.3767 -16.9583 4.37167 -7.50337 -16.2637 4.18151 -8.23837 -15.5513 4.77086 -7.77912 -15.1631 5.66903 -7.82917 -14.899 6.65631 -7.89716 -15.8712 6.73741 -8.08346 -15.4345 6.32387 -8.84744 -14.9919 5.98581 -9.6978 -14.3144 6.57254 -9.22159 -13.5693 7.16909 -9.59572 -14.4262 7.66021 -9.88752 -14.922 8.29743 -10.348 -14.8396 9.25757 -10.4275 -13.8799 9.07292 -10.1913 -13.869 9.25377 -11.1025 -13.5842 8.94569 -12.0451 -12.9397 9.48909 -11.5505 -12.9811 10.3503 -12.1215 -13.5511 11.1428 -12.0005 -13.78 10.6655 -12.8676 -14.3944 11.2144 -13.3368 -14.9567 10.7151 -12.7311 -15.8223 10.9531 -12.2912 -15.8207 11.9462 -12.4875 -14.9094 12.3267 -12.585 -14.4624 11.6488 -12.0608 -15.2633 11.8611 -11.4465 -15.5995 11.8844 -10.5375 -15.7709 10.8998 -10.4575 -16.426 10.4997 -9.815 -16.4865 11.2875 -9.14881 -15.5498 11.1694 -9.42018 -15.3622 10.3149 -8.85763 -15.6758 9.69785 -9.56039 -16.4577 9.89586 -8.86549 -17.3514 9.46538 -8.93185 -17.6881 8.98053 -9.70867 -16.9269 9.04361 -10.3452 -16.8436 8.32651 -11.085 -16.6496 7.4803 -10.6151 -15.8047 7.15594 -10.9996 -15.9711 6.79107 -11.9279 -15.3046 6.0854 -11.9506 -15.9193 5.22657 -12.0238 -16.4107 4.93096 -11.2323 -17.2982 4.98933 -11.5777 -17.3511 5.6335 -12.3398 -18.025 6.33448 -12.8078 -18.5748 5.72746 -12.2267 -18.8267 4.76551 -12.3093 -18.3879 4.31567 -11.576 -18.2394 5.05749 -10.9766 -19.0938 5.36848 -10.8709 -19.0562 6.30908 -10.525 -20.0047 6.102 -10.4457 -21.0051 5.96567 -10.6807 -21.0229 4.95876 -10.7628 -21.0944 4.90285 -9.81547 -22.0106 4.88153 -10.2105 -22.1935 3.90553 -10.3376 -22.3937 3.28058 -11.1559 -22.0226 2.47201 -10.6511 -22.7678 1.94034 -11.1119 -22.2323 1.29339 -11.6474 -22.5367 1.42399 -12.58 -22.3134 0.6362119 -13.2502 -21.8926 0.1761119 -13.9871 -22.0167 -0.4642921 -14.7513 -21.2738 -0.1583101 -15.3709 -21.9674 0.5183579 -15.4157 -22.6699 -0.07679747 -15.5963 -23.3949 0.01563563 -16.2397 -24.285 -0.1686401 -16.5968 -24.1751 0.2722289 -15.6652 -23.9184 0.9941319 -14.933 -24.1288 1.98162 -14.9103 -24.4133 2.28359 -15.8488 -24.9395 2.73825 -15.1116 -25.2638 3.68774 -14.9368 -25.4442 3.75317 -13.9659 -25.576 4.77353 -14.3072 -26.3302 5.43517 -14.5257 -26.8265 6.0853 -14.0699 -27.185 6.153 -13.1493 -27.2867 6.51982 -12.2147 -27.8165 6.02257 -11.5224 -27.8918 7.02305 -11.2949 -28.5166 6.86159 -10.5528 -29.3587 7.20959 -10.9219 -29.9596 7.10841 -10.1958 -30.6436 6.81524 -9.54489 -31.0908 7.33867 -10.2995 -31.9873 7.79418 -10.0958 -31.9308 8.75048 -10.3215 -32.2784 8.95106 -9.41175 -32.0011 9.22575 -8.46734 -32.3622 8.44395 -7.99346 -31.8404 8.34649 -7.11978 -32.3047 9.08517 -6.55709 -32.3695 9.52953 -7.39997 -33.1289 9.59008 -6.7845 -33.8143 10.3324 -6.83663 -34.0309 9.85493 -7.67641 -34.7392 10.4574 -7.5162 -34.3911 11.4258 -7.63397 -34.1657 12.4503 -7.66113 -33.9216 13.3265 -7.22838 -33.0816 13.8371 -7.35495 -32.309 14.444 -7.43441 -32.4185 13.9255 -8.27417 -31.4041 14.0788 -8.5274 -31.7463 13.361 -7.91886 -30.8278 13.0633 -7.7568 -30.8755 12.3657 -8.47761 -31.8121 11.9226 -8.35069 -31.4894 10.8898 -8.32981 -31.0978 11.4272 -7.67436 -30.6131 10.6033 -7.64181 -30.7669 10.6673 -6.67349 -30.5987 10.8135 -5.71865 -29.6547 10.52 -5.65265 -29.7008 9.65779 -5.17902 -29.153 9.69654 -4.33044 -29.2722 10.6494 -3.92249 -28.4151 11.1434 -3.97818 -28.9726 11.5119 -3.15849 -29.0512 12.4234 -3.50719 -29.0791 13.2287 -4.11671 -28.1894 13.754 -3.92879 -27.8672 14.7072 -3.69921 -28.2569 14.9208 -2.7798 -28.9004 15.3613 -3.39239 -29.2349 14.6318 -2.82715 -29.0162 14.743 -1.83593 -29.4492 15.4763 -1.41026 -28.9067 16.2127 -1.21968 -28.6672 17.1601 -0.9780169 -28.9202 17.6668 -1.77129 -29.0669 18.5962 -1.30718 -28.8163 19.4833 -1.80054 -27.952 19.8327 -2.26729 -27.2268 19.1922 -2.22403 -27.039 18.9945 -1.26824 -27.0613 18.2634 -0.5897429 -26.1291 17.8703 -0.3109609 -25.1741 17.5707 -0.1708109 -24.8449 17.9492 0.6618981 -23.9025 18.0263 0.2355831 -23.4161 18.7291 0.8071281 -23.3415 19.0187 1.76701 -23.4206 19.9901 2.03438 -23.9796 20.8252 1.95701 -24.777 21.3494 1.36142 -25.2659 22.1796 1.51834 -25.8949 22.5736 2.14248 -26.1065 22.6184 3.04125 -26.2244 23.5197 2.78385 -26.7053 24.1092 3.51156 -26.7619 23.3685 4.16286 -27.6294 22.9674 3.94186 -28.5653 23.1784 4.22708 -28.8198 23.1184 3.2341 -29.5797 23.4445 2.61091 -29.8448 22.951 3.41562 -30.0031 22.2019 4.03623 -29.8564 21.2629 4.37925 -29.3042 20.672 3.84968 -28.7389 21.1739 3.19383 -29.3765 20.7308 2.56725 -30.3902 21.0464 2.49829 -30.3655 20.663 1.56274 -30.9293 20.0866 1.09603 -31.8232 19.6795 1.39463 -31.2538 19.34 2.10587 -31.4523 18.3776 1.95067 -31.4423 18.3532 2.99926 -30.4292 18.3721 2.95097 -30.2973 17.8405 3.70433 -29.6767 17.8401 4.48641 -30.375 17.3791 4.93343 -30.862 16.5546 4.83223 -31.1137 15.5859 4.52099 -31.6566 16.1439 3.95939 -32.0499 15.2228 3.935 -32.6213 14.4597 3.63445 -31.8753 14.3085 3.0383 -32.0024 13.3662 3.30616 -31.1585 13.5231 2.77884 -30.3774 13.8652 3.16874 -30.2672 13.8074 2.1892 -29.6157 13.0683 2.17849 -29.1945 12.5863 1.47824 -29.4766 12.2237 0.6125161 -29.1546 11.4082 0.2683431 -29.2152 10.4593 0.2886111 -29.1893 9.83309 -0.4891869 -29.6806 10.2353 -1.27141 -30.5101 10.3703 -0.7005489 -31.2773 9.81061 -0.2708029 -32.1928 9.56648 -0.1940299 -32.4597 8.69408 -0.5499739 -31.7103 8.16181 -0.8916689 -30.8417 7.89042 -0.7676009 -29.9651 7.97487 -1.37012 -29.9232 7.12497 -1.87689 -28.973 6.86564 -2.13239 -28.6981 7.64486 -1.525 -27.785 7.66354 -1.41513 -28.0342 8.59993 -1.70576 -28.4719 8.64823 -2.55147 -28.9688 8.27357 -3.28523 -29.8242 8.78032 -3.33656 -30.2022 7.8818 -3.53644 -31.1807 7.69357 -3.78212 -32.102 7.51498 -4.00242 -33.0946 7.64337 -3.75284 -33.2179 6.59085 -3.80354 -33.0691 6.02562 -4.69687 -33.7749 5.41323 -4.4102 -34.5556 5.12284 -3.77529 -34.1295 5.41352 -2.96397 -35.0744 5.69271 -3.06696 -34.5017 6.48806 -3.17879 -33.922 6.36079 -2.30857 -33.9435 7.32551 -2.14791 -33.4422 7.71009 -2.84729 -32.6108 7.27091 -2.41327 -33.1821 6.94479 -1.67579 -32.1829 7.00372 -1.40962 -31.5093 6.78843 -0.6895609 -31.8295 5.84555 -0.6646149 -32.7918 5.64905 -0.3423019 -33.0281 5.19615 0.5371571 -32.8708 4.78669 1.44726 -32.408 4.11517 1.95064 -32.5666 4.53536 2.90889 -31.7809 5.12781 3.23294 -31.2355 5.33056 4.09749 -30.3568 5.02456 3.78098 -29.625 4.33788 3.80712 -29.4561 4.24268 2.84905 -28.7686 4.77182 3.48661 -29.325 5.55534 3.18995 -29.4276 6.53844 3.45937 -28.9711 7.40531 3.76797 -28.2668 7.94363 3.23297 -28.5339 8.66759 2.5749 -29.5014 8.40531 2.54839 -29.5581 8.40409 1.54916 -29.6106 9.41006 1.62235 -28.6814 9.82619 1.60512 -28.5633 10.7752 1.11565 -27.7148 10.2704 1.01276 -26.8367 9.89427 0.9383181 -26.9195 8.88093 1.23676 -27.3764 8.34439 1.92667 -26.9369 7.47258 1.90503 -27.0243 6.51808 2.07011 -27.6721 6.3996 2.79445 -27.2306 6.92899 3.45759 -26.9158 7.79333 3.98703 -27.4222 8.4339 4.61799 -28.1833 8.83955 5.03976 -28.7425 8.20736 5.57312 -29.0151 9.01907 6.07863 -28.3591 9.7807 5.98535 -27.6919 9.58611 6.70515 -26.8195 9.33081 6.4005 -26.678 8.51718 5.88803 -26.1002 7.96171 6.55168 -26.5678 8.59663 7.31395 -26.8593 9.29542 7.94104 -26.3277 9.57078 8.65548 -25.7843 8.8124 8.3693 -25.1002 9.59286 8.15685 -24.5025 10.3563 7.84443 -24.0074 10.6972 6.97141 -24.1494 9.74327 6.60072 -24.896 9.89485 7.15442 -25.22 10.7372 6.70905 -25.9907 10.6276 7.36759 -26.8371 11.1323 7.45888 -26.3867 11.3588 8.35758 -25.8505 12.0999 8.80348 -26.6498 11.9373 9.26901 -25.9635 11.8432 9.99395 -25.4158 12.1727 10.7899 -24.7099 11.7499 10.2391 -23.8861 11.2546 10.2053 -24.3432 10.3517 9.89805 -24.0143 10.8083 9.08159 -23.2115 11.2959 8.95451 -22.7503 11.127 8.03171 -22.4304 10.1974 7.99225 -23.1037 9.47721 7.7914 -22.7978 9.99134 6.9628 -22.7993 10.5235 6.07134 -22.1845 10.0877 5.48556 -22.1452 9.43522 6.24599 -21.3783 9.22796 5.645 -20.8868 8.42922 6.02841 -19.9659 8.66412 6.19113 -19.9288 8.0921 6.99119 -20.0065 7.88973 7.93284 -20.9726 8.0058 7.81478 -20.5017 8.71265 8.29558 -21.0229 9.53698 8.50741 -21.1344 10.515 8.61857 -21.5751 9.98519 9.32617 -22.1138 9.2292 9.7061 -22.1536 8.2534 9.88844 -23.042 7.78535 9.52109 -23.4288 7.62708 8.60124 -23.3825 7.55012 7.57232 -24.2556 7.07891 7.51446 -24.4985 7.83913 6.88906 -24.8195 8.67225 6.43386 -25.1389 7.86747 5.93166 -25.3519 6.95109 5.62193 -25.8137 6.44847 4.84606 -26.2048 5.5481 4.86404 -26.4966 5.17263 5.71017 -27.368 5.60353 5.78162 -28.2744 5.17561 5.61817 -28.613 5.85651 6.31427 -28.4117 5.55236 7.25116 -28.1222 5.22669 8.12204 -28.6875 6.00919 8.3315 -29.4891 6.2732 7.69515 -29.972 5.89009 6.92658 -30.4499 5.28117 7.626 -30.5096 4.31289 7.24126 -30.4639 3.72184 6.43432 -31.3295 4.17973 6.3924 -31.4837 4.15397 5.39084 -30.5827 3.73261 5.38215 -29.5942 3.74734 5.36237 -29.3046 2.81799 5.42902 -30.1367 2.35737 5.76398 -30.2747 1.40944 6.02275 -29.6353 0.8354259 5.43855 -29.6757 -0.1235141 5.43383 -30.1296 -0.9296761 5.70486 -29.4377 -0.7666061 6.43258 -29.8114 -1.46652 7.11235 -30.6535 -1.70345 6.5601 -31.3294 -2.19934 5.94895 -32.1077 -2.25895 5.28422 -31.1011 -2.23235 4.96089 -31.5781 -2.9411 4.39706 -32.336 -3.47501 4.51878 -32.7627 -3.42701 5.44725 -31.9182 -3.61387 5.88125 -31.3643 -4.42674 5.6449 -32.0591 -4.94729 5.19761 -32.4716 -5.13501 4.35264 -32.802 -5.96595 4.80388 -32.9234 -6.77303 5.32575 -32.7537 -6.24201 6.15925 -31.9175 -6.55432 5.59981 -31.4339 -6.82943 4.78112 -31.7569 -7.71781 4.39221 -32.0588 -8.53742 4.83295 -31.9399 -9.48303 4.36571 -32.9416 -9.322 4.30302 -33.6387 -8.65409 3.98824 -34.4058 -8.15607 4.32853 -35.0112 -8.65186 4.77959 -34.2 -8.65864 5.38416 -33.8706 -9.31907 6.06504 -33.4901 -9.05569 6.90085 -32.8852 -8.48285 7.29926 -33.6365 -8.57228 8.05406 -33.6922 -9.14675 8.91466 -33.1272 -8.84653 9.72047 -32.7169 -9.70445 10.0324 -33.3796 -10.289 10.4157 -33.5528 -10.2831 9.42283 -33.2557 -10.6933 8.53482 -32.2923 -10.8789 8.24253 -31.5824 -11.2466 8.8571 -30.6837 -11.6326 9.12681 -30.1057 -11.0622 9.63957 -30.2899 -10.164 9.4399 -30.5508 -9.93097 10.456 -30.0458 -10.33 11.2681 -29.3897 -10.2496 10.4601 -28.6116 -9.80107 9.99103 -29.1903 -9.10312 10.1896 -29.099 -8.83879 9.16082 -29.8993 -9.06249 8.57184 -30.6974 -8.43336 8.65562 -30.022 -8.20944 8.02871 -29.8279 -8.85202 7.3371 -29.1209 -9.35446 6.81811 -28.3278 -9.56415 7.41364 -27.608 -8.83841 7.63856 -27.5835 -7.85184 7.86513 -28.4599 -7.79346 7.37987 -28.9163 -7.01878 6.95048 -29.1053 -6.06529 6.73721 -28.1841 -5.65609 6.80171 -28.0847 -5.63993 5.84825 -28.0927 -5.36456 4.91129 -27.1236 -5.65872 4.69688 -26.39 -5.42837 5.27965 -25.6625 -5.74844 5.90028 -26.1591 -6.19242 6.59149 -26.3069 -6.87009 5.78763 -27.0737 -7.37034 6.07578 -27.3549 -8.30608 5.8906 -26.7767 -7.9596 5.15187 -27.2041 -7.71288 4.27471 -27.6301 -8.50493 3.9897 -27.5843 -9.26708 4.55891 -28.4436 -9.60925 4.18519 -28.9158 -9.68085 5.09456 -29.7055 -9.82117 5.58227 -29.5243 -10.6235 4.98537 -29.5809 -10.6481 3.99447 -29.2091 -11.4145 3.53328 -30.0176 -11.2699 2.96383 -29.8613 -10.5881 2.22583 -29.1063 -10.2153 1.66337 -28.092 -10.0684 1.47455 -27.6564 -10.0971 0.6689461 -27.1726 -10.7571 1.29938 -26.48 -10.0562 1.19402 -26.6476 -9.13461 1.01703 -25.6219 -9.33889 0.9885751 -25.3633 -9.52066 1.95745 -24.9068 -8.6322 2.20303 -23.9102 -8.67964 2.09835 -24.1284 -9.29728 1.44139 -23.8026 -10.1956 1.09527 -23.3007 -9.45246 0.8289771 -22.3915 -9.30147 0.5056851 -22.9022 -8.56307 0.06749312 -22.8223 -8.54835 -0.9401809 -23.0324 -9.46253 -1.20505 -22.3088 -8.98211 -1.74958 -23.0804 -8.71315 -2.24662 -23.4905 -8.17989 -3.06044 -23.5068 -8.09587 -4.02454 -22.7455 -8.69866 -4.43668 -22.209 -8.05275 -4.97762 -21.9579 -7.79956 -4.01848 -21.9218 -6.81984 -3.67232 -21.592 -6.81543 -4.59478 -20.8657 -6.85379 -5.1639 -19.9951 -6.37688 -5.44365 -19.2739 -5.71969 -5.69597 -18.918 -4.79987 -5.68608 -19.1696 -4.08604 -5.1188 -20.1213 -4.39055 -5.13912 -21.02 -4.02057 -4.9556 -21.9626 -4.3638 -4.83917 -22.3643 -3.47037 -4.56497 -22.7827 -3.67413 -5.4582 -23.0535 -4.119 -6.30472 -24.0037 -4.38655 -6.10592 -23.9948 -4.26808 -7.06435 -23.6191 -5.16226 -7.11237 -23.7493 -5.71375 -7.94788 -24.6784 -5.84114 -8.19411 -25.1583 -4.99548 -8.40189 -25.7388 -5.77589 -8.2629 -26.2099 -5.65823 -9.1549 -25.9823 -5.13969 -9.98033 -26.5526 -4.47074 -10.4406 -27.3034 -4.15758 -10.9512 -27.5832 -4.06609 -11.9612 -28.2319 -3.49281 -11.4783 -27.646 -2.67984 -11.2802 -26.8681 -2.63756 -11.9747 -26.2699 -3.41871 -12.2544 -25.4762 -3.0404 -11.8178 -25.1754 -3.44536 -12.707 -24.9606 -3.71319 -13.6296 -24.404 -3.86321 -14.4701 -24.31 -4.64046 -15.0155 -23.846 -5.15495 -14.346 -23.2558 -4.40976 -13.9488 -22.3011 -4.32868 -13.8905 -21.4468 -4.51793 -13.4359 -21.6716 -5.3551 -13.03 -21.9601 -5.5289 -13.8909 -22.7857 -6.13328 -13.9698 -22.6706 -6.12075 -14.9819 -23.4563 -6.76854 -14.8538 -23.4158 -7.73058 -15.1291 -23.0107 -7.76903 -14.2307 -21.9765 -7.68758 -14.279 -21.2185 -8.24973 -13.9614 -20.6141 -7.48282 -14.0717 -20.3311 -7.03145 -14.8709 -19.6488 -6.58002 -14.2463 -19.3831 -6.00318 -13.5513 -18.8521 -5.22884 -13.8288 -19.547 -4.93606 -14.5084 -18.8787 -4.48621 -15.0176 -19.5449 -4.83195 -15.7883 -19.9428 -3.9513 -15.7606 -19.2682 -4.15087 -16.587 -19.9738 -3.53139 -16.7844 -19.9848 -2.57785 -17.1127 -19.2808 -2.63557 -17.738 -18.2922 -2.75479 -17.5353 -18.1299 -3.78422 -17.5609 -17.1357 -3.87686 -17.7125 -17.4467 -3.3906 -16.9265 -17.5726 -4.4474 -16.9032 -16.724 -4.94851 -16.9165 -16.3324 -5.62491 -17.5655 -16.6222 -6.03115 -16.6336 -17.2588 -6.09487 -15.8541 -16.3358 -6.24695 -15.5686 -16.0012 -5.30621 -15.5685 -15.5615 -4.76364 -14.8485 -15.9007 -4.11701 -14.2041 -15.4552 -3.25284 -14.1182 -16.2838 -3.14296 -13.5633 -15.7478 -2.69394 -12.8261 -15.3896 -2.17242 -13.6447 -16.1142 -1.56656 -13.3594 -16.5132 -0.9405981 -14.0271 -15.9616 -0.6016441 -14.7666 -16.0197 -1.49783 -15.2834 -16.7919 -2.21733 -15.3315 -17.7683 -1.93402 -15.4326 -18.5295 -2.15149 -14.8577 -18.0183 -2.08847 -13.9347 -17.3 -2.22148 -13.3161 -18.0794 -2.91678 -13.2893 -18.4935 -2.54808 -12.5093 -19.2128 -3.04227 -13.1081 -20.0395 -2.49772 -13.4145 -19.4693 -1.73392 -13.8168 -19.9279 -1.17757 -13.1122 -20.0691 -1.02652 -12.0996 -20.6845 -0.3871451 -11.6442 -21.1924 0.4520519 -11.439 -21.4819 0.06560823 -10.6696 -21.4999 -0.9223161 -10.635 -21.2609 -1.23151 -9.75078 -20.3791 -0.8534071 -9.94125 -19.8645 -0.2292901 -10.5758 -19.3744 -1.08749 -10.5688 -18.6716 -1.79347 -10.8108 -18.1438 -1.89377 -9.95117 -17.3547 -1.56361 -9.43627 -17.8309 -0.7714351 -9.85097 -18.0802 0.03169223 -9.26769 -17.2843 -0.4091111 -8.8699 -16.3864 -0.3268651 -9.15058 -16.8109 0.1321019 -9.91565 -16.1958 -0.1311841 -10.7075 -16.2972 -1.04833 -10.3204 -15.5602 -1.28568 -10.9023 -14.9049 -1.96251 -10.8378 -14.9227 -2.54102 -10.0352 -15.6793 -2.57089 -9.37311 -14.8704 -2.33241 -8.89545 -14.6321 -1.51142 -9.50062 -13.8189 -1.757 -8.96638 -13.1587 -1.78485 -8.20451 -12.5752 -1.03694 -7.85536 -12.3793 -0.09291317 -7.378 -12.4442 -0.6874451 -6.61219 -13.2081 -1.40237 -6.60815 -13.5742 -2.09735 -7.26852 -14.1819 -2.69228 -7.72365 -14.8655 -2.47256 -7.15004 -15.6581 -2.41446 -7.83384 -15.7897 -1.54197 -8.2162 -16.5001 -1.19957 -7.5181 -17.4247 -1.64966 -7.64925 -17.1328 -2.2476 -8.47395 -16.7276 -2.92881 -7.9174 -16.0624 -3.53749 -7.41945 -16.6832 -3.88068 -6.67993 -16.9977 -4.85212 -7.00006 -16.3243 -5.08364 -6.28051 -15.65 -4.56183 -6.72452 -14.9936 -3.98435 -6.27175 -14.3269 -4.68876 -6.04197 -15.0228 -5.37707 -5.95485 -14.5918 -6.17246 -5.52147 -15.3543 -6.04947 -4.94286 -14.5787 -6.16895 -4.26887 -13.7782 -5.92649 -4.70998 -13.2587 -5.59046 -5.56648 -12.3938 -5.86675 -5.25926 -12.4697 -6.89185 -5.06957 -11.692 -6.5691 -5.51415 -12.0109 -6.635 -6.46841 -12.2923 -7.45526 -7.01414 -12.3603 -7.70137 -7.953 -11.6838 -7.44462 -8.7167 -12.2538 -6.63532 -8.84558 -12.0013 -6.48273 -9.78792 -12.0492 -5.58948 -10.3212 -12.9951 -5.25651 -10.0982 -13.3225 -5.54465 -11.0528 -12.9055 -6.03874 -11.817 -13.8524 -5.97071 -12.2858 -13.1702 -6.28361 -12.9938 -12.8454 -5.82946 -13.9232 -11.8798 -6.03599 -13.8645 -11.6044 -6.02081 -12.9172 -11.2648 -6.89406 -13.1481 -10.9064 -7.22434 -12.2548 -11.5503 -7.95828 -12.1246 -11.5305 -8.86314 -12.6355 -11.7806 -9.84761 -12.8511 -11.8736 -10.0204 -13.829 -11.7996 -9.06624 -13.728 -11.7472 -8.0858 -13.7264 -11.398 -8.23584 -14.6983 -11.914 -8.20178 -15.5426 -11.4008 -7.45577 -15.7854 -10.5143 -7.28124 -15.5486 -9.8521 -7.93458 -15.3434 -9.36255 -8.67757 -14.9835 -8.50705 -8.73542 -14.4627 -8.74567 -8.11551 -13.7601 -9.46239 -8.3822 -12.9762 -9.10679 -8.2364 -12.039 -9.54129 -7.33471 -12.1277 -9.85052 -6.42569 -12.0191 -8.88231 -6.30532 -11.6957 -8.0742 -6.43054 -11.2777 -7.14247 -6.5799 -10.9702 -6.65417 -5.7635 -11.1727 -6.54965 -6.09424 -12.1064 -5.72798 -5.48805 -12.0619 -5.95235 -4.49246 -11.9638 -4.96982 -4.28614 -12.0941 -4.1987 -4.92491 -11.9172 -4.47482 -4.73513 -10.9243 -4.83821 -5.58466 -10.5189 -4.24915 -5.7855 -11.3189 -5.01446 -6.2877 -11.6369 -4.23763 -6.89545 -11.3957 -4.59936 -7.628 -11.7485 -4.4181 -8.56698 -11.4572 -4.21018 -8.29685 -12.3052 -4.03851 -9.24292 -12.405 -3.88376 -10.16 -12.1114 -3.82946 -10.4131 -13.0426 -4.06767 -10.2056 -13.92 -3.99908 -9.27266 -13.7012 -3.13309 -9.16214 -14.1684 -3.05384 -8.1949 -14.4632 -3.40458 -7.94318 -13.612 -3.93945 -7.10694 -13.6529 -4.67749 -7.2189 -12.8922 -5.06677 -6.54218 -13.414 -4.65346 -5.85507 -13.9756 -4.45203 -6.24409 -14.8497 -3.88881 -5.74231 -15.5453 -3.53485 -6.64351 -15.62 -3.81052 -7.29601 -16.3239 -3.93557 -8.25138 -16.6774 -4.3958 -8.90868 -17.1947 -3.51655 -8.74846 -17.6336 -2.68294 -9.17626 -18.0319 -3.105 -8.78552 -18.8555 -3.57589 -9.11159 -19.6713 -3.27061 -9.9014 -19.2446 -2.74246 -10.7051 -19.544 -2.55407 -10.8384 -20.5086 -2.57787 -11.6623 -21.1944 -3.5566 -11.7755 -21.068 -3.22461 -12.319 -20.2125 -3.71994 -12.9002 -19.6476 -3.75334 -13.8808 -20.0069 -4.0149 -14.3175 -20.8718 -4.95558 -14.2144 -20.8585 -5.31318 -13.8578 -20.0161 -6.01763 -13.5645 -19.3683 -5.79027 -12.887 -18.6986 -6.54618 -12.4622 -19.1972 -6.88619 -12.3958 -18.2773 -6.29552 -12.0626 -17.5815 -6.59719 -13.0086 -17.4379 -6.09462 -13.8161 -17.19 -5.05742 -13.793 -16.9093 -5.11798 -12.8885 -17.314 -5.27766 -12.0362 -16.8541 -6.04158 -11.7761 -16.3381 -5.96897 -12.2592 -15.4999 -6.07507 -13.2007 -15.2062 -6.75712 -13.8651 -15.3598 -6.11522 -13.8122 -16.1398 -5.56459 -14.7116 -16.2412 -5.35923 -14.9018 -15.2885 -4.50331 -14.9562 -15.6741 -3.71125 -14.7151 -16.1995 -2.95745 -15.222 -16.4813 -3.38018 -14.7894 -17.2242 -4.01943 -15.6143 -17.1881 -3.3093 -15.4903 -17.8479 -4.16681 -14.9474 -17.9757 -4.45492 -14.9889 -18.9239 -5.18139 -15.1956 -19.6209 -6.07536 -15.6387 -19.5032 -6.39451 -16.0296 -18.6041 -6.47343 -16.1351 -17.5581 -6.5179 -16.159 -16.5955 -6.44267 -15.9677 -15.5609 -7.35688 -16.3575 -15.3142 -7.73983 -16.0645 -16.1738 -7.59766 -16.0659 -17.233 -8.44892 -16.6487 -17.2768 -9.18054 -16.5667 -16.6818 -9.16372 -15.8 -17.2891 -9.80738 -15.0865 -17.1276 -10.7426 -15.0994 -16.6843 -10.5728 -14.1018 -16.5193 -9.66996 -14.1386 -16.0461 -8.85921 -13.9676 -16.5411 -8.34369 -14.5648 -15.9615 -7.90081 -13.8079 -15.3772 -8.16195 -12.8751 -15.4896 -9.06065 -13.1209 -15.2211 -9.47578 -12.1989 -15.0843 -9.43857 -11.1932 -15.1136 -10.3264 -11.5877 -15.4293 -10.8599 -12.1161 -14.8104 -10.5214 -12.7539 -15.4422 -10.4893 -12.1692 -16.2028 -11.2655 -12.1519 -16.6831 -10.8799 -12.2761 -17.6134 -10.8519 -11.2898 -17.377 -9.96209 -11.5192 -17.5836 -9.38957 -12.089 -18.0777 -9.06266 -12.3141 -17.1683 -9.15303 -13.2732 -17.5232 -9.75613 -13.6566 -18.1925 -9.29802 -13.7399 -19.0927 -9.92087 -14.2631 -19.604 -9.87721 -15.1772 -20.0196 -8.92611 -15.3246 -20.3178 -8.14627 -15.7473 -20.9115 -8.60383 -14.9525 -21.1878 -8.31477 -14.4274 -22.0437 -7.43117 -14.0285 -21.711 -6.48527 -13.9725 -21.4907 -5.87564 -13.2406 -21.7622 -5.34181 -12.6697 -21.1047 -5.18015 -11.7172 -20.6699 -6.00814 -11.465 -20.2066 -5.31066 -11.3245 -19.5206 -4.75262 -10.6327 -19.0356 -5.29103 -9.80792 -18.9444 -4.86012 -9.49027 -19.7793 -5.00206 -8.89886 -20.5085 -4.31486 -8.16164 -20.8406 -3.76051 -7.41923 -21.1529 -3.35498 -8.21781 -21.6072 -2.40621 -7.81064 -21.4541 -1.69206 -8.31755 -21.987 -1.67204 -8.21179 -22.9949 -0.933643 -7.6586 -23.2668 -1.37687 -7.31341 -24.0375 -1.72107 -6.62773 -24.7177 -1.85173 -6.79856 -25.6954 -1.87749 -7.71862 -25.3034 -2.69426 -7.81314 -24.9247 -3.38983 -8.57092 -24.8521 -2.60494 -9.00279 -25.2271 -2.71021 -9.81704 -24.6492 -3.25392 -9.48564 -23.9264 -3.96275 -9.34345 -23.2226 -4.17688 -8.85005 -22.3598 -4.79146 -9.53039 -22.6683 -5.29316 -8.89936 -23.3685 -5.3619 -8.41291 -24.2144 -6.24216 -7.89562 -24.2551 -6.40015 -7.06308 -24.8517 -7.26197 -6.94339 -24.3876 -8.08437 -6.38125 -24.1393 -8.81509 -5.76924 -24.1109 -7.88297 -5.30797 -24.0827 -7.47347 -4.43912 -23.8489 -7.23621 -4.15531 -22.8953 -7.7792 -3.32538 -22.7887 -8.04141 -3.86582 -21.9637 -8.88505 -4.04521 -21.3959 -8.60925 -4.98005 -21.5848 -9.11142 -5.86783 -21.693 -9.54804 -6.50219 -22.2861 -9.18395 -7.02752 -21.512 -8.40021 -7.07126 -22.0499 -7.5598 -7.59429 -22.1259 -7.48781 -7.59681 -21.0884 -8.04822 -7.95729 -20.3484 -7.47347 -7.32285 -19.9293 -7.80925 -6.39547 -20.1817 -7.20787 -5.96589 -20.8944 -6.596 -6.65475 -21.3646 -6.28512 -6.25748 -22.2499 -5.71755 -5.71273 -22.8991 -5.16775 -4.94409 -23.0402 -4.58835 -5.39681 -22.4266 -4.68232 -4.4069 -22.2742 -5.50608 -4.07434 -22.0598 -5.16879 -3.8412 -21.1346 -5.46359 -4.26161 -20.2735 -4.91734 -4.90197 -19.7913 -5.54971 -4.6526 -19.0339 -6.24377 -5.39012 -19.1107 -6.83772 -5.16891 -19.8784 -6.93569 -4.17625 -19.5471 -6.72659 -4.28783 -18.5526 -6.52914 -4.16882 -17.6279 -6.82549 -4.25095 -16.6625 -7.0231 -3.94231 -15.6988 -7.94676 -4.07267 -15.4029 -8.33437 -4.85926 -14.8666 -8.3971 -5.76893 -14.5558 -7.52297 -6.20984 -14.3586 -8.08019 -6.55877 -13.5311 -8.99507 -6.26774 -13.1712 -9.75652 -5.6106 -13.4742 -10.6417 -5.90177 -13.7532 -10.57 -6.23204 -14.7105 -11.2211 -5.55426 -14.4786 -11.9457 -5.12367 -15.0225 -12.1852 -5.97619 -15.5284 -12.3604 -6.77529 -16.0528 -13.1118 -6.2103 -15.7193 -14.0003 -5.9677 -15.4423 -13.973 -6.81053 -14.9124 -13.604 -7.68192 -14.6828 -12.6722 -7.57804 -14.497 -12.5375 -8.56068 -14.6176 -12.7723 -9.22528 -15.3507 -13.6585 -9.49958 -15.5095 -13.967 -9.73231 -16.4749 -14.7339 -9.36324 -17.0519 -14.1738 -9.45675 -17.9398 -14.0685 -9.7012 -18.9063 -14.2721 -9.10496 -19.6467 -14.1081 -8.15977 -19.8521 -13.3831 -8.84652 -20.0493 -13.7039 -9.66948 -20.4803 -14.6751 -9.55269 -20.5059 -15.5333 -10.1198 -20.4703 -15.9035 -10.4838 -19.6071 -16.1499 -11.2763 -20.1485 -16.6713 -11.3476 -20.989 -16.178 -10.7906 -21.6836 -16.3294 -10.4079 -22.6152 -15.4199 -10.9505 -22.4815 -14.8428 -11.0046 -23.3739 -13.9904 -10.3675 -23.4553 -13.2857 -10.2653 -22.8059 -13.4007 -9.32155 -23.1393 -13.327 -9.2345 -24.1186 -13.9835 -8.61258 -23.6572 -14.3397 -8.34322 -24.5571 -14.952 -7.88276 -23.9108 -15.8867 -7.81423 -24.3205 -15.6916 -7.08621 -25.0171 -15.8933 -6.40276 -25.7624 -16.1602 -5.40715 -25.7702 -16.7393 -5.02075 -26.4824 -17.2442 -4.98768 -25.5935 -17.5296 -3.96997 -25.6782 -16.5698 -3.64645 -25.5806 -15.802 -4.22521 -25.1202 -15.7383 -3.46815 -24.4757 -14.9183 -3.02614 -24.0871 -14.3818 -2.51124 -24.7319 -13.8131 -3.30906 -25.0553 -13.0973 -3.58522 -25.7476 -13.9345 -3.88855 -26.2267 -13.558 -4.69868 -25.7517 -13.622 -4.89207 -26.6888 -13.8474 -4.96039 -27.6334 -14.8446 -4.81585 -27.6445 -15.0256 -5.39882 -26.8038 -15.6757 -6.1654 -27.0618 -15.4123 -5.88883 -27.9457 -15.362 -5.51275 -28.8626 -15.5804 -5.32557 -29.797 -16.3625 -5.92373 -29.7809 -16.3542 -6.64338 -30.4749 -15.5902 -7.18233 -30.2211 -15.0081 -7.74775 -30.7345 -14.5167 -8.4033 -30.0223 -15.4749 -8.23842 -29.7202 -15.8862 -7.70025 -28.9883 -15.5219 -6.90987 -28.5191 -15.0255 -7.16154 -27.6995 -15.6024 -7.92836 -27.5473 -14.7743 -7.98083 -26.9475 -15.5623 -8.34534 -26.3214 -14.9517 -9.1176 -26.1788 -15.485 -9.25324 -25.3534 -16.3537 -9.70271 -25.1853 -16.665 -9.91503 -24.2903 -17.6323 -10.1468 -24.3917 -18.3082 -9.43831 -24.5163 -19.109 -9.26375 -23.8507 -19.3495 -8.30183 -24.0907 -19.8314 -8.27773 -23.2275 -19.9587 -7.77677 -22.3474 -20.549 -7.04512 -21.8889 -21.1534 -6.35341 -22.2972 -20.9672 -6.07794 -21.3274 -20.6352 -6.50328 -20.3644 -21.2523 -7.26333 -20.4483 -20.8615 -7.11025 -19.5093 -19.8876 -7.17865 -19.1638 -19.3312 -6.36173 -19.2353 -20.0118 -6.08181 -18.5937 -19.202 -6.00994 -18.0225 -19.6197 -5.11386 -18.0133 -20.379 -4.61503 -18.3947 -20.9127 -4.61957 -17.5194 -20.9148 -3.69885 -17.9314 -21.5436 -3.24563 -18.6015 -21.8881 -3.25916 -19.5484 -22.0221 -2.34286 -20.0806 -22.0658 -1.62993 -19.4544 -22.7216 -1.00753 -19.2219 -22.2342 -0.8696961 -20.1535 -22.4419 -1.24312 -21.0358 -22.0501 -0.7951491 -21.8812 -21.8347 0.1317419 -21.4937 -21.0571 -0.1067441 -20.9489 -21.001 0.3465859 -19.9953 -21.8355 0.7861109 -19.6148 -21.5871 0.9436489 -18.6884 -22.0972 1.78834 -18.9148 -22.1263 2.8164 -19.0554 -21.9275 2.90986 -18.0475 -22.202 3.69677 -17.6129 -21.8649 4.55134 -17.3062 -22.512 4.08227 -16.7111 -23.0097 3.19879 -16.9191 -23.6456 3.85572 -17.2834 -24.4951 4.35555 -16.9988 -24.7661 4.54688 -16.0003 -24.1356 5.25866 -15.7565 -23.9589 6.12158 -16.2592 -24.1297 6.63728 -15.4253 -24.0164 7.48711 -14.9479 -24.4206 8.06712 -14.2153 -25.2387 8.12538 -14.8389 -24.9034 7.80166 -15.7242 -24.4987 8.05162 -16.6046 -23.8772 8.11679 -17.3886 -23.7129 7.6221 -18.2424 -23.4232 6.95134 -18.8176 -23.701 5.9467 -18.7974 -23.4847 5.35271 -17.9615 -22.786 5.37258 -17.258 -22.0103 5.79892 -17.7749 -21.3605 5.55046 -16.9071 -21.6403 5.66122 -15.936 -22.5319 6.28481 -16.0721 -22.0097 6.98071 -15.626 -22.4731 7.64317 -14.9904 -21.731 8.27225 -14.9306 -21.5685 8.90573 -15.7629 -22.5318 9.09689 -15.6777 -22.4554 9.68939 -14.8811 -23.3051 10.0631 -15.0712 -24.0742 10.3829 -14.5804 -24.2638 10.1997 -13.6274 -24.5833 9.35237 -13.163 -24.5575 10.1704 -12.4908 -24.4137 10.0169 -11.516 -25.1729 9.56208 -11.1656 -24.6237 9.69204 -10.329 -24.7246 8.72482 -10.5023 -24.3687 8.22521 -11.281 -25.1616 7.5844 -11.1103 -24.7375 7.24734 -11.9275 -23.9202 7.10187 -12.402 -23.1028 6.53721 -12.2588 -22.8602 5.59963 -12.1298 -21.9647 5.27957 -11.9871 -21.36 4.80487 -12.7033 -20.6123 5.3045 -13.0915 -19.7503 5.01882 -12.4957 -19.546 5.37484 -13.4154 -19.1566 4.49161 -13.351 -18.9008 3.81449 -13.9525 -19.1784 2.87603 -13.9014 -18.5617 2.26281 -13.6592 -18.4271 1.68139 -12.7868 -18.5002 2.5467 -12.3191 -18.6226 2.16832 -11.4478 -18.0421 2.52053 -10.6589 -17.4866 2.68864 -11.5467 -16.8739 2.52193 -12.3225 -16.1929 3.16652 -12.0273 -15.8184 4.06298 -12.2037 -14.8401 4.17653 -12.5276 -14.3545 4.8152 -13.1389 -13.4432 4.53628 -12.94 -12.905 4.64293 -12.0719 -12.4288 5.24999 -12.7346 -13.2952 5.56853 -13.0622 -13.4708 5.97749 -12.0903 -14.3368 6.10209 -12.4741 -14.2096 7.09977 -12.7956 -13.7808 7.03869 -13.6956 -14.5748 7.64674 -13.6422 -15.3196 7.43041 -14.2665 -16.0511 7.12142 -14.8729 -16.2657 6.19944 -14.5027 -15.9113 5.33651 -14.0867 -15.5493 4.48042 -13.7272 -16.441 4.0453 -13.7069 -17.285 3.51449 -13.4833 -17.7652 3.89235 -14.2955 -18.3069 3.35072 -14.9362 -18.3543 3.15344 -15.9176 -19.2302 3.1087 -16.4359 -20.1343 3.50171 -16.1713 -19.8162 3.34045 -15.2836 -20.8385 3.45826 -15.1842 -21.1403 3.08993 -16.0806 -20.5095 2.6288 -16.7744 -20.727 1.88922 -16.0658 -20.5002 1.06739 -16.5525 -20.6621 0.4656989 -15.7765 -21.0303 1.0927 -14.9463 -20.7314 1.89995 -14.4458 -20.5083 1.0493 -13.9128 -19.8168 0.4131059 -13.5225 -19.1657 -0.3945351 -13.5876 -19.9988 -0.6632901 -14.0608 -20.7868 -1.18704 -14.4985 -20.5566 -1.35438 -15.4337 -19.6062 -1.65251 -15.4343 -18.7237 -1.20534 -15.2125 -18.8385 -0.8306481 -16.1451 -18.3425 -0.08256157 -16.4229 -18.1511 -0.02739007 -17.4243 -17.8836 0.7306219 -16.8715 -17.5699 0.6075169 -15.9118 -17.1727 0.9836439 -15.089 -16.6693 0.1883479 -14.7214 -17.2052 0.5112789 -13.9844 -16.3087 0.8879749 -13.9837 -15.8487 0.8900969 -13.0091 -16.2043 1.45603 -12.2856 -17.1105 1.42141 -12.8317 -16.4205 1.71307 -13.4963 -15.6601 2.28462 -13.7098 -15.3733 2.99154 -13.0369 -14.5075 2.97832 -12.7225 -14.2083 2.43874 -13.5273 -13.7416 2.6357 -14.3347 -13.4547 3.49108 -14.615 -14.3435 3.44813 -14.1866 -15.2309 3.38236 -14.7119 -15.2003 3.13648 -15.734 -15.2061 2.19474 -15.9742 -15.8017 2.53744 -16.7472 -15.8073 2.98247 -17.7539 -15.9914 3.49149 -16.9164 -15.2764 4.13416 -17.2703 -14.9823 4.05711 -18.2289 -15.2098 3.76082 -19.1801 -15.6463 3.84523 -20.0011 -15.0384 4.1983 -20.5907 -14.6462 5.08659 -20.8417 -14.682 6.11948 -20.9262 -13.8006 5.93755 -20.5679 -13.758 5.48738 -19.6461 -13.1676 5.96195 -18.961 -13.4215 6.7856 -18.4382 -13.9051 7.34726 -19.0807 -14.8539 7.0614 -19.1461 -15.8229 7.02527 -18.7751 -16.7584 6.68764 -19.0279 -17.6767 6.6458 -18.4949 -16.8326 6.75542 -17.8868 -16.5382 7.54972 -17.3584 -17.3713 7.46073 -16.8415 -18.0453 8.02251 -17.3016 -18.2807 8.91538 -17.7771 -17.3094 8.9162 -17.4733 -17.0459 9.64554 -16.8612 -18.0431 9.67845 -16.769 -18.2496 10.173 -15.9098 -18.788 9.67459 -15.2328 -18.685 8.72001 -15.0023 -18.7521 9.11242 -14.0652 -18.4122 9.11093 -13.104 -17.6082 9.61161 -13.3981 -17.599 10.6152 -13.1763 -17.0548 10.9594 -12.3913 -17.778 11.1785 -11.655 -17.3216 10.7032 -10.8748 -18.2708 10.3293 -10.9745 -18.5967 10.6894 -10.0628 -19.3247 10.0592 -9.68923 -19.1846 9.53826 -8.81105 -18.6862 9.62056 -7.951 -19.1801 10.1324 -7.19787 -19.8705 10.9132 -6.95018 -20.4746 10.8162 -7.78612 -20.1748 11.7486 -7.80785 -20.0553 12.2995 -8.63065 -20.4068 13.2668 -8.56897 -21.1986 13.6842 -8.22209 -21.2348 14.158 -9.13418 -21.3778 15.1868 -9.04509 -22.0451 15.7931 -8.71462 -22.8369 15.1784 -8.8575 -23.4532 14.7692 -9.57795 -23.469 15.1264 -10.5077 -22.651 15.6826 -10.275 -23.0506 16.577 -10.0585 -23.3986 16.7369 -11.0145 -23.0291 17.2643 -11.8046 -23.8328 16.8482 -12.2766 -24.2225 16.658 -13.1784 -23.7005 15.9435 -13.5814 -22.9801 15.3448 -13.3387 -23.5692 15.6591 -12.6395 -23.2168 15.9469 -11.7898 -22.3843 16.1811 -12.1987 -21.6661 16.3355 -11.5978 -21.4383 15.4079 -11.717 -20.4956 15.1666 -11.5941 -20.5871 15.2429 -10.6389 -21.4817 15.0216 -10.647 -22.3145 14.8174 -10.1533 -22.9164 14.062 -10.3292 -23.5404 13.3073 -10.4417 -24.2839 12.7071 -10 -23.6723 12.05 -10.4299 -24.0734 12.3927 -11.3546 -23.2417 12.9191 -11.2407 -22.728 12.3516 -11.8591 -23.1634 11.5065 -12.0083 -23.5172 11.5848 -12.9267 -24.4227 11.6291 -12.522 -25.3388 11.3641 -12.2328 -25.8516 11.8918 -12.8846 -26.7296 11.7665 -12.3845 -26.146 12.4421 -11.8651 -25.8834 13.3005 -11.3766 -26.5233 13.8263 -11.9913 -26.4278 14.8324 -11.7555 -26.2343 15.0705 -12.7696 -25.3251 14.9869 -13.1457 -25.4275 14.2032 -13.8038 -24.8933 13.4193 -14.1199 -24.8765 12.4237 -14.365 -25.5023 11.9053 -14.9133 -26.1045 11.8456 -14.0035 -27.1154 12.0632 -14.1235 -27.643 11.3763 -14.4256 -28.1721 10.7726 -15.0011 -27.5851 10.0692 -15.3589 -28.3234 10.1685 -16.0189 -27.9105 10.517 -16.8656 -27.7188 9.76253 -17.4664 -27.1069 8.9916 -17.4102 -26.4127 9.72252 -17.6131 -25.6559 9.11338 -17.8128 -24.938 8.89472 -18.5096 -25.6656 8.47135 -19.036 -25.8833 9.00822 -19.7807 -24.8948 9.15421 -19.7174 -24.2256 9.86735 -19.7759 -24.8911 10.4345 -20.1413 -24.6279 11.4225 -19.9651 -25.5118 11.9213 -20.2515 -25.543 12.7259 -19.7605 -25.4722 13.674 -20.2315 -25.3492 14.0004 -21.1318 -25.0311 13.1076 -21.5105 -24.0643 12.9286 -21.5353 -23.0808 13.0603 -21.6328 -23.0174 13.473 -20.7649 -22.2017 14.0062 -20.7 -22.6885 14.5179 -20.0426 -21.9861 14.2418 -19.3913 -21.1688 13.7834 -19.6245 -20.2094 13.7266 -19.3926 -20.6585 12.8696 -19.5323 -20.0227 13.0007 -20.2545 -20.3059 13.3365 -21.1747 -19.88 12.5039 -21.476 -20.1246 12.8322 -22.3911 -19.9956 11.8383 -22.4373 -19.4304 12.149 -23.2166 -18.3874 12.2879 -23.2836 -18.836 12.6903 -24.0356 -18.544 13.5334 -24.5211 -19.28 13.1196 -25.0348 -19.451 12.4943 -25.7337 -19.1711 11.5378 -25.8066 -19.8754 11.6665 -26.6002 -18.9273 11.4798 -26.8863 -17.9509 11.8591 -26.9561 -17.1653 11.9057 -26.3041 -16.9298 10.9468 -25.9047 -16.1798 10.3937 -25.6191 -15.7214 11.1817 -25.2768 -15.0691 11.7965 -25.7414 -15.8541 12.3157 -25.6227 -16.4264 12.7976 -24.9389 -16.8514 13.7069 -25.2529 -16.1423 14.1096 -25.8364 -15.8446 13.6833 -26.6248 -15.3212 13.1112 -27.2488 -15.4995 12.4618 -28.034 -15.8181 11.5176 -28.0446 -15.4704 10.6005 -28.5186 -16.2791 10.0418 -28.8471 -17.0722 9.50835 -28.8125 -17.3787 8.54976 -28.6415 -17.5537 8.04115 -27.8371 -18.0134 8.70534 -27.2566 -18.4642 9.29112 -26.5261 -19.273 9.31689 -25.9521 -18.9961 8.69048 -25.2223 -19.4354 9.2031 -24.4783 -18.6634 8.79545 -24.0443 -18.1054 7.9731 -24.2469 -17.6262 8.36937 -23.5681 -17.772 7.5642 -22.9342 -16.9008 7.14537 -22.5655 -16.2611 7.3539 -21.8611 -16.464 7.929 -21.0222 -16.2511 7.21054 -20.3162 -15.7565 6.34318 -19.853 -16.3611 5.60833 -20.1039 -16.5355 4.95987 -20.8844 -17.2909 4.33639 -20.7946 -18.0782 4.4023 -20.1747 -18.8616 3.82131 -20.0437 -18.048 3.2115 -19.958 -18.1157 2.21961 -20.1939 -18.7516 2.1882 -21.0178 -18.2738 1.28973 -21.0759 -17.9424 0.4680959 -21.4121 -18.1781 0.7371489 -22.4025 -17.554 1.37244 -22.8311 -18.4839 1.75796 -23.211 -18.9172 1.11307 -23.7504 -18.3084 0.3227529 -24.0159 -17.6493 0.09907643 -24.7153 -17.182 0.9854059 -24.5369 -17.0764 1.82232 -24.1414 -16.8995 2.21772 -23.266 -16.3682 2.75825 -22.6806 -15.7133 2.66829 -21.9187 -15.3879 3.42867 -21.3953 -14.4938 3.72575 -21.439 -14.6611 4.28375 -22.2447 -14.7806 5.0938 -22.7755 -13.8479 5.04936 -22.4523 -13.5529 5.67915 -21.6679 -12.9635 5.06877 -21.1101 -11.9863 5.22109 -20.9742 -12.4739 5.99732 -21.2969 -12.2789 6.61992 -22.0782 -11.3912 7.1776 -22.1798 -10.7441 7.83774 -22.2478 -11.505 8.50641 -22.0251 -11.2175 9.18915 -21.4256 -10.434 9.36228 -22.0264 -9.59138 9.3029 -21.4929 -9.32598 8.82699 -20.7512 -10.1059 8.66098 -20.264 -9.62242 9.22907 -19.6188 -9.05116 9.82937 -19.0445 -9.74009 10.4646 -19.1627 -9.76277 10.8519 -20.1288 -8.9292 10.8271 -20.6798 -7.98828 10.6386 -20.7407 -7.36782 11.4145 -20.7371 -6.64428 11.6573 -21.2691 -5.8015 11.6845 -20.7717 -6.12922 10.7356 -20.596 -6.30537 9.77558 -20.7313 -5.54139 9.72569 -21.3173 -4.78474 9.73401 -20.644 -4.24336 8.97553 -20.2519 -3.58938 9.20199 -19.5216 -2.94432 9.84404 -19.0957 -2.46095 10.4039 -19.7728 -2.14812 9.82945 -20.5213 -1.23488 9.56824 -20.1147 -0.386588 10.1415 -20.0085 --0.114268 9.31126 -20.1356 --0.609684 9.05596 -19.3703 --0.116345 8.73692 -18.5828 --0.677295 7.92326 -18.9425 --1.10737 7.07699 -18.621 --0.722975 6.4533 -19.2629 -0.007454425 6.5362 -18.612 -0.889192 5.98482 -18.5399 -1.01098 6.69148 -19.1971 -0.315712 6.13783 -19.7249 --0.368301 6.04559 -20.508 --0.02902773 5.18845 -20.1413 -0.58151 4.73576 -20.7465 -1.14943 4.55425 -21.6008 -1.93437 4.87301 -21.1306 -2.56001 4.05136 -21.1822 -2.45869 3.31713 -20.5322 -2.15638 2.94102 -19.6569 -2.45861 2.28554 -18.9606 -3.23489 2.39758 -19.608 -4.16262 2.18734 -19.8642 -4.45832 1.56619 -19.2113 -3.59192 1.11422 -19.1185 -2.89981 0.5647699 -19.4139 -3.30319 0.05458743 -18.6298 -3.03065 -0.1652671 -17.7394 -3.0335 0.7232119 -17.2583 -2.66821 0.2951069 -16.3683 -1.68013 0.2443409 -16.5999 -1.25333 0.6596589 -17.3823 -1.36613 1.21442 -16.6067 -0.794429 0.7615669 -15.9346 -0.602888 -0.2033291 -16.1436 -0.599418 -1.07427 -15.664 -0.178556 -0.3583211 -15.2042 -1.0484 0.1927069 -14.9699 -1.78118 0.6384499 -15.2984 -1.8421 1.33798 -14.6278 -1.06419 1.89727 -14.7102 -0.958993 1.98874 -13.6961 -1.45246 1.40597 -12.9637 -2.03372 2.15697 -12.6613 -2.48666 2.82657 -12.1236 -2.71193 2.59742 -11.1166 -3.56496 2.44339 -10.626 -4.42282 2.93548 -10.9124 -4.79843 2.21888 -11.4794 -4.81019 2.72033 -12.3165 -5.60783 2.20502 -12.6142 -5.76531 2.01689 -13.6608 -5.17615 1.32959 -14.1888 -4.64882 0.9458489 -13.457 -4.54837 1.92587 -13.8506 -3.66949 1.52393 -13.8686 -3.70472 0.7257869 -13.1676 -3.21996 0.03931973 -13.5301 -2.32409 -0.06936657 -13.9561 -2.25509 -0.9077691 -13.5352 -1.28403 -0.9120921 -13.2686 -1.55962 -0.8053471 -12.2622 -2.07853 -0.8321221 -11.39 -2.96269 -0.6324651 -11.9394 -3.9171 -0.5864101 -11.6555 -4.90525 -0.4619421 -11.7578 -4.58383 0.4428069 -11.7171 -4.35171 0.1804629 -10.7637 -3.53606 0.08697703 -10.1219 -3.95773 -0.8467421 -10.178 -3.99775 -1.83428 -9.86372 -3.47865 -1.42612 -9.08215 -3.06046 -0.7558851 -8.44099 -2.16138 -0.4875691 -8.37484 -2.18024 -1.38548 -8.79845 -1.64328 -1.26561 -9.56028 -1.0998 -1.45241 -10.3984 -0.536515 -2.0378 -11.01 --0.252701 -1.77412 -11.519 -0.204412 -1.66229 -12.3586 -0.218641 -0.6711801 -12.2728 -0.517471 -0.09192697 -11.5376 -1.30077 0.009770654 -10.8925 -0.727763 0.4559529 -10.1998 -1.04943 0.1380059 -9.27933 -0.807864 0.1572499 -8.28873 -0.537264 -0.7919651 -8.48689 --0.07878473 -0.5555671 -7.82777 --0.193374 -1.40611 -8.35431 --1.07986 -1.45352 -7.8771 --0.637373 -1.75861 -7.04889 --1.68933 -1.77252 -6.9446 --2.48422 -1.15431 -6.85689 --2.82331 -0.4757271 -7.56819 --2.87203 0.1268349 -6.76894 --2.38534 0.7311229 -6.1294 --2.0138 -0.2102131 -5.92148 --2.5087 -1.09497 -5.63007 --1.57538 -1.31338 -5.39296 --1.08232 -1.93171 -4.84215 --1.2876 -1.11534 -4.28648 --2.13204 -1.4137 -3.88271 --1.33844 -1.82 -3.46019 --0.864781 -0.9946151 -3.18706 --1.34428 -0.09069667 -3.23954 --1.78152 -0.8644681 -2.73939 --2.53347 -0.8744561 -2.01978 --3.05288 -0.8049151 -1.21029 --3.40654 0.1859499 -1.2424 --3.30156 -0.06793007 -0.2662259 --4.2652 -0.07618187 -0.3892169 --4.72969 -0.05812407 0.4708821 --4.11701 -0.8759841 0.4016271 --4.78122 -1.24302 -0.2799089 --5.3325 -2.09282 -0.4551589 --5.72361 -1.57339 -1.24173 --6.69916 -1.40582 -1.37369 --6.78113 -0.4867981 -0.8820919 --5.9312 -0.1354211 -1.19415 --6.17728 -0.6373761 -2.06159 --6.91105 0.06091763 -2.08966 --6.14994 0.5722719 -2.37088 --6.12998 1.50968 -1.88311 --6.7306 2.33884 -1.86092 --6.46353 2.98736 -2.52695 --7.31111 3.56097 -2.44299 --7.68127 3.98651 -3.32391 --8.5968 3.5428 -3.66944 --9.41992 3.78404 -4.09519 --9.68608 2.93385 -4.52634 --9.96617 2.91389 -3.61911 --10.3852 3.55328 -3.13088 --9.9638 3.77818 -2.27026 --9.14686 4.35515 -2.59088 --8.40541 4.97466 -2.96442 --7.41739 4.97538 -3.13185 --7.3299 6.00454 -3.32601 --6.81714 6.46497 -4.02947 --7.07905 7.43123 -4.21016 --7.69203 6.72433 -4.45681 --7.74953 6.37344 -5.43257 --7.68011 6.65598 -6.37041 --8.20265 5.94554 -6.93059 --8.99725 6.19042 -7.4383 --8.55976 6.39527 -8.30373 --8.03402 6.31344 -9.16696 --7.67426 6.84898 -9.87227 --7.15398 7.36694 -10.453 --7.23584 8.37391 -10.5701 --8.1951 8.33129 -10.7679 --8.11674 7.73373 -11.4718 --7.84741 8.72686 -11.6569 --7.57609 9.02931 -12.4994 --7.95854 8.16365 -12.7825 --7.3952 7.4588 -13.3154 --6.71185 7.05574 -12.6166 --5.7682 6.78765 -12.3442 --5.05686 6.11042 -12.5055 --4.08918 6.28724 -12.5552 --3.84818 7.27498 -12.4602 --2.971 7.6659 -12.8094 --2.70561 6.76967 -13.1766 --2.90736 6.10524 -13.8567 --2.58189 5.45051 -13.1776 --2.32075 5.37246 -12.2159 --2.3559 4.72206 -11.503 --2.39597 3.66975 -11.1771 --1.73313 2.88029 -10.9578 --1.89163 3.2547 -10.0057 --0.959939 3.57536 -9.97183 --0.403854 3.00341 -10.5793 -0.173017 3.73846 -10.9698 --0.709485 3.58099 -11.4054 --1.40363 3.5623 -12.1598 --1.09327 3.3939 -13.1147 --0.576146 2.71041 -13.488 -0.358851 3.02293 -13.7638 -1.09813 3.59485 -13.4261 -2.01653 3.5502 -13.1749 -2.85557 3.71066 -13.6898 -3.31041 3.96829 -12.8413 -3.78721 3.32026 -13.4015 -3.76133 2.83033 -14.3185 -4.7063 2.74919 -14.6951 -5.0833 3.49301 -15.2532 -5.77606 3.70298 -14.6715 -6.70503 3.55938 -15.073 -6.40197 3.02803 -14.3157 -5.67386 2.52106 -14.6012 -5.04385 1.94818 -15.1646 -4.89611 1.15962 -15.814 -4.3312 0.5536319 -15.2571 -4.47495 -0.4515811 -15.2604 -5.38582 -0.4232491 -15.4591 -6.01099 -0.5750541 -14.7604 -5.99322 -1.04955 -13.8264 -6.41168 -1.60197 -13.2035 -7.30183 -1.37559 -13.5091 -7.80961 -1.43045 -12.6488 -7.98017 -0.7642221 -11.9277 -7.59944 -0.08110047 -12.4654 -6.75152 -0.1570411 -11.9121 -6.47895 0.2692999 -12.79 -6.19409 0.4683849 -13.722 -6.86937 1.17943 -13.7118 -7.09554 2.04824 -14.1124 -7.89975 2.3074 -14.6632 -8.45435 2.9208 -14.1 -7.7478 3.65644 -14.1445 -8.11149 4.05209 -15.0008 -7.86632 3.31738 -15.5607 -7.91586 2.42355 -16.1332 -7.58325 1.57773 -16.5912 -7.07434 0.8393939 -17.0237 -6.86367 -0.02400917 -17.463 -7.39397 -0.8501431 -17.2822 -7.02057 -1.18478 -16.4387 -6.40468 -0.5039211 -16.0014 -6.71946 -1.0128 -15.2451 -6.58252 -1.96687 -15.1954 -5.79003 -2.52636 -15.5518 -5.05796 -2.07332 -14.985 -4.68636 -1.94616 -14.0905 -4.22396 -2.59607 -13.4696 -4.77045 -3.00484 -14.1712 -5.71495 -3.16575 -14.2305 -6.62932 -3.4888 -14.235 -6.76596 -4.43269 -14.5537 -6.70533 -5.29637 -15.1463 -5.99685 -5.97891 -15.3356 -6.44775 -6.03187 -16.2043 -5.52284 -6.21395 -16.4676 -4.80351 -6.6693 -17.0347 -3.83873 -6.80935 -17.3588 -3.49684 -5.83226 -17.1479 -3.9838 -5.72784 -17.9998 -4.30139 -4.82225 -18.23 -4.58098 -3.97432 -18.608 -4.197 -3.77785 -17.7625 -3.54047 -3.08056 -17.3506 -3.51772 -3.34188 -16.415 -3.59249 -3.98642 -15.6008 -2.60172 -3.89766 -15.6753 -1.74083 -3.6099 -15.2596 -2.28536 -2.81783 -15.2544 -1.51479 -2.7454 -15.7778 -1.64239 -2.95682 -16.7478 -1.86556 -1.96615 -16.6619 -2.79507 -1.88612 -16.9573 -3.33286 -0.9583581 -16.8656 -3.83355 -1.8018 -16.6854 -4.24818 -0.9078041 -16.5357 -4.59806 -0.5400021 -17.3777 -5.23122 -0.9785461 -18.0612 -5.42352 -1.93557 -18.2492 -5.67411 -2.87496 -18.0313 -6.01116 -2.96445 -17.0113 -6.99499 -2.97878 -17.2395 -7.99266 -3.0955 -17.0294 -8.89674 -3.18417 -16.5848 -9.38641 -2.46012 -16.0401 -9.91873 -1.63274 -15.9261 -10.5554 -1.45965 -16.6276 -11.4792 -1.59501 -17.0061 -10.9965 -1.63509 -17.8897 -11.6093 -1.16565 -18.548 -10.8808 -0.4971311 -18.902 -10.1626 0.2036259 -18.7106 -9.23312 0.08656623 -18.2927 -8.49643 0.3760399 -18.9039 -8.16862 1.18128 -19.3453 -8.08025 1.97157 -19.9052 -8.8923 1.46368 -20.2602 -8.06599 1.39928 -20.8239 -7.32283 0.9059429 -20.3919 -6.29568 0.9345559 -20.2451 -5.52196 1.32724 -19.7498 -4.85224 0.5990429 -19.5069 -3.94809 0.2413829 -19.864 -4.02074 -0.7598761 -19.633 -4.22098 -1.25957 -20.4092 -4.48725 -1.10997 -21.3401 -5.4126 -1.27455 -21.153 -5.73149 -2.16087 -20.9346 -5.91549 -2.13553 -21.8565 -5.47474 -2.67334 -22.6208 -4.54644 -3.02773 -22.4434 -3.71418 -3.03889 -21.8559 -2.77794 -2.63371 -21.8094 -2.14814 -3.36566 -21.9087 -1.87587 -3.90962 -22.724 -1.76665 -3.51618 -23.6434 -2.65468 -3.20904 -23.8789 -3.16608 -2.4195 -23.4968 -3.79085 -3.0806 -23.9259 -4.4733 -2.82826 -24.7119 -4.62831 -2.2155 -25.4586 -4.94854 -1.38866 -25.1242 -4.89091 -0.6032211 -24.5314 -5.52947 -0.07740917 -25.0238 -6.36924 -0.5413291 -24.8533 -5.94139 -0.1985801 -24.0047 -5.54717 -0.3894441 -23.1294 -5.16864 -0.2479751 -22.2842 -4.21273 -0.2451801 -21.8848 -4.13751 -0.2606311 -22.886 -3.56769 0.5434939 -22.8118 -2.62091 0.5505289 -22.643 -2.29456 -0.1246861 -23.2065 -1.83482 -0.9639611 -23.4662 -0.870763 -0.8237791 -23.4226 -0.05824397 -1.09619 -22.8594 --0.09596513 -1.91503 -23.3923 --0.893162 -2.51962 -23.11 --0.443888 -3.1363 -23.791 --0.357939 -4.01827 -23.4049 --0.26196 -3.63156 -22.4974 --0.66908 -2.96259 -21.879 --1.14112 -3.75232 -21.6999 --1.7633 -3.12518 -21.2884 --0.911154 -2.90703 -20.838 --0.279171 -3.08851 -20.0089 -0.515672 -3.64556 -19.7536 -0.861919 -3.29979 -20.5465 -0.939159 -4.25935 -20.7412 -1.87581 -4.46622 -20.9353 -2.08842 -3.53606 -20.5193 -3.00993 -3.72533 -20.7491 -3.91547 -4.13362 -21.0197 -3.66182 -4.45965 -20.1483 -3.67298 -3.62314 -19.6142 -2.7817 -3.41588 -19.1308 -1.87457 -3.74881 -19.0285 -2.18877 -3.68153 -18.0874 -1.85159 -4.02353 -17.2573 -2.57887 -4.68092 -17.1073 -1.81968 -4.91478 -17.7766 -2.0247 -5.59035 -18.4669 -2.71776 -6.37425 -18.3483 -2.28048 -6.31639 -19.2725 -3.16819 -6.03407 -19.4463 -4.19029 -6.20895 -19.4782 -4.30605 -7.18056 -19.2901 -4.94117 -7.636 -19.8606 -5.24992 -6.72125 -20.1958 -5.40064 -5.72599 -20.4203 -4.55471 -5.87629 -21.0185 -3.82766 -6.27684 -21.5874 -3.06586 -6.11834 -22.1322 -2.36956 -5.70321 -21.6252 -2.43991 -4.92936 -22.2735 -1.79251 -5.59334 -22.5357 -1.64168 -5.02766 -23.4071 -0.883659 -5.13837 -22.6909 -0.677261 -5.17088 -21.5973 -0.212081 -6.06305 -21.5985 -0.945327 -6.43052 -22.2065 -0.418518 -7.26151 -21.9414 --0.352401 -7.02197 -21.369 --1.10166 -7.74563 -21.0996 --1.5619 -7.7791 -21.9618 --1.07152 -8.71809 -21.9745 --0.773015 -9.61908 -21.5851 --1.09088 -10.2083 -22.367 --1.66559 -9.39239 -22.5186 --2.28452 -9.11593 -21.7959 --2.87176 -8.47458 -21.2119 --2.76719 -7.54882 -21.6738 --3.34812 -7.55734 -20.9279 --4.03248 -6.98914 -21.0991 --4.48312 -6.57104 -21.8693 --4.90909 -7.46907 -22.0236 --4.83768 -6.9125 -22.8309 --5.51923 -6.23359 -22.5647 --5.8444 -6.39594 -21.6184 --6.65292 -5.90993 -21.3542 --6.6408 -5.93065 -22.3218 --7.59969 -5.67083 -22.1587 --8.0112 -5.95159 -23.0741 --8.64572 -6.33942 -23.6955 --8.87983 -7.36918 -23.8914 --9.43938 -8.23884 -23.9112 --8.73702 -8.48705 -23.1887 --7.87354 -8.56447 -23.628 --7.60561 -7.65096 -23.5873 --6.76914 -7.07101 -23.6279 --5.84476 -7.32266 -23.7817 --6.35786 -7.94603 -23.165 --5.74849 -8.70199 -22.8911 --5.0213 -8.06677 -23.1374 --4.47122 -8.74766 -22.6142 --4.266 -9.22298 -21.7225 --4.42068 -10.0248 -21.05 --5.3686 -10.0724 -21.033 --5.0239 -9.94946 -20.1035 --5.58651 -9.10356 -19.925 --6.4273 -9.62797 -19.9278 --7.13094 -9.08762 -19.4925 --8.1134 -8.92965 -19.3485 --7.916 -9.05963 -18.3574 --8.32807 -9.22799 -17.3952 --7.96327 -9.15292 -16.4711 --7.13791 -8.85642 -15.8785 --7.11588 -9.768 -15.415 --7.00063 -9.69721 -14.4271 --7.69845 -9.98535 -13.8907 --7.68748 -9.6762 -13.0239 --7.92961 -9.43329 -12.0699 --7.92671 -10.4868 -12.0024 --8.59261 -10.5495 -11.2957 --8.6775 -11.5486 -11.094 --8.68797 -12.5414 -11.0483 --7.74442 -12.6329 -11.0578 --6.84453 -12.6792 -11.441 --6.38557 -12.1747 -12.1616 --6.51119 -12.3173 -13.1843 --6.54708 -13.2856 -13.4907 --5.70466 -13.4285 -12.8443 --5.081 -12.8168 -13.2028 --4.99353 -12.4479 -14.1598 --4.42168 -11.7269 -14.0085 --4.96361 -11.2728 -13.3389 --4.22436 -10.6491 -12.9119 --4.2285 -11.445 -12.3429 --4.14669 -11.7679 -11.3998 --5.17283 -11.8312 -11.4054 --5.44877 -10.8909 -11.7008 --5.02747 -10.2352 -11.1263 --5.61826 -9.72656 -11.7156 --6.53522 -9.2399 -11.8866 --6.20838 -8.30565 -12.3231 --6.5974 -7.42004 -11.9507 --6.2782 -7.3376 -12.8363 --6.82824 -6.67825 -12.6193 --6.40804 -6.23731 -13.4021 --6.92363 -5.72766 -14.0733 --7.36604 -4.9041 -13.7561 --6.52811 -4.6796 -13.4552 --6.96038 -4.69884 -12.5758 --6.03845 -4.66012 -12.1088 --5.43265 -3.80772 -12.1736 --4.95956 -3.90071 -13.0694 --5.42097 -3.51349 -13.8473 --6.02588 -3.28 -14.5582 --5.71127 -2.30454 -14.6663 --6.1361 -2.34168 -15.5561 --5.44605 -1.8459 -15.9983 --5.34095 -1.08237 -15.3023 --5.19359 -0.1261761 -15.3249 --6.13756 -0.4014821 -15.1934 --6.33861 -1.37939 -14.8834 --7.02211 -2.00619 -14.583 --7.0916 -2.7308 -13.9025 --6.26102 -2.29211 -13.5131 --5.53755 -1.67579 -13.209 --5.78599 -0.9218561 -13.7908 --6.00814 -0.03279137 -13.3574 --5.16127 -0.2396111 -13.0186 --4.50241 -0.5017001 -13.6537 --4.0355 -1.10183 -12.9677 --4.40595 -2.00407 -12.7602 --3.99491 -2.40272 -11.9162 --3.90468 -1.68228 -11.1855 --2.98478 -2.09189 -11.348 --2.52795 -2.90611 -10.8733 --3.23748 -3.5952 -10.94 --4.10549 -3.33083 -10.4292 --4.46487 -3.9652 -11.0701 --4.7935 -4.53333 -10.2818 --4.51815 -4.32224 -9.38423 --3.88007 -4.85704 -8.81559 --3.05388 -5.43962 -8.76801 --2.95326 -5.25805 -7.79273 --3.11289 -5.62807 -6.80737 --3.84332 -5.93795 -6.16283 --3.41668 -5.31978 -5.54174 --3.99729 -5.60541 -4.71294 --3.10798 -5.80203 -4.26087 --2.92027 -4.8907 -4.64093 --2.9109 -3.89138 -4.90957 --3.00046 -3.42475 -5.73778 --2.46196 -2.79446 -6.20766 --2.52325 -3.30564 -7.09432 --2.47193 -4.24255 -6.96971 --1.85409 -4.01607 -7.76991 --1.46386 -3.05662 -7.86694 --1.45138 -3.16027 -6.84119 --1.27275 -3.55974 -5.93515 --0.463365 -3.85465 -6.44962 --0.345314 -4.73189 -6.97517 --0.316016 -5.61252 -6.57138 --1.16991 -6.01009 -6.8733 --0.825195 -6.34851 -6.01649 --0.124582 -6.39183 -5.22978 --0.265916 -7.37975 -5.40636 --0.547706 -7.25828 -4.46605 --1.13949 -8.05264 -4.53642 --0.804051 -8.2579 -5.40517 --0.36128 -8.95647 -4.89748 -0.351421 -9.25248 -4.27555 --0.143853 -8.63982 -3.62493 --1.08199 -8.98477 -3.45789 --2.03974 -8.74539 -3.42986 --2.20091 -7.90317 -4.06796 --1.71095 -7.06307 -4.06292 --2.22502 -6.44268 -3.54289 --1.604 -6.02683 -2.88179 --1.07807 -6.92464 -3.03152 --0.866132 -6.63614 -2.12428 --0.603271 -7.52007 -1.80791 --0.07262313 -7.24904 -1.03063 -0.758423 -7.42199 -1.53871 -1.30433 -6.61682 -1.65737 -1.44446 -6.21385 -0.7584299 -2.03235 -6.21094 0.00865578 -2.10326 -6.58847 0.8900701 -2.27107 -6.54141 1.90547 -1.7516 -5.90335 2.47217 -1.08524 -5.11922 2.40549 -1.98589 -4.64934 2.63138 -2.17226 -4.70741 1.64669 -1.39009 -4.40558 1.15427 -1.54194 -4.66615 0.2103631 -0.855158 -4.90969 -0.5290769 -1.19021 -4.68221 -1.40189 -0.353703 -4.93866 -1.79192 --0.206916 -4.28297 -2.32678 --1.08542 -4.66937 -2.00069 --1.55536 -4.35386 -1.13069 --2.09616 -3.85176 -1.74139 --2.43916 -2.8757 -1.71308 --2.87124 -2.40911 -2.50124 --3.46875 -1.70267 -2.81661 --4.21076 -1.15575 -2.98333 --4.96647 -0.7673731 -3.58126 --5.64395 -1.4383 -3.03941 --6.15349 -2.26748 -2.80886 --6.23738 -2.63336 -3.78964 --7.24683 -2.84992 -3.85762 --6.8888 -3.68234 -4.16646 --6.98638 -4.48584 -3.66969 --6.78895 -3.96426 -2.7724 --6.96153 -3.55093 -1.8643 --7.89252 -3.24965 -1.51386 --8.13237 -4.03718 -2.1182 --8.3258 -4.52643 -1.29865 --7.41958 -4.17537 -1.08487 --7.69389 -3.99519 -0.1256439 --8.67148 -4.16255 -0.3480079 --9.05717 -3.58548 0.3974381 --9.94841 -3.19194 0.6376861 --9.8016 -3.09686 -0.4328389 --9.52498 -3.42947 -1.34264 --9.97777 -4.0948 -0.7808479 --9.94466 -4.55156 -1.6741 --9.9391 -4.11148 -2.60107 --10.2974 -3.40417 -2.03144 --11.1278 -2.93425 -2.3189 --10.2757 -2.35405 -2.38378 --9.94859 -2.49202 -3.28057 --9.81715 -2.94866 -4.12036 --9.32171 -2.70645 -4.9605 --8.36991 -2.74414 -5.26466 --8.82681 -3.02598 -6.12466 --8.79048 -2.02417 -6.42963 --8.85879 -1.53105 -5.57262 --8.31079 -1.18524 -4.83394 --8.2718 -0.1908691 -4.7803 --7.34287 0.1754229 -4.82838 --7.02823 -0.7337681 -5.01594 --6.2372 -1.2643 -5.34531 --6.74877 -1.99315 -4.70819 --7.06329 -1.35354 -3.9178 --7.81427 -1.54819 -3.35142 --8.23527 -0.7291561 -3.7076 --8.84447 -0.05430937 -3.29866 --9.09337 0.9547759 -3.30868 --9.13432 1.70985 -2.72347 --9.0261 2.6643 -2.47088 --9.51312 2.20927 -1.75783 --10.4032 1.90431 -1.99285 --9.95978 1.10081 -1.68893 --9.1643 1.05799 -1.12714 --8.69944 0.4054269 -1.7158 --7.86045 0.6114229 -1.23901 --6.99697 1.29107 -1.26476 --6.15512 1.12304 -0.7985419 --6.29948 2.05812 -0.6360189 --6.33603 2.86782 -0.1275849 --5.56296 3.49514 -0.4207909 --5.49781 4.1652 -1.16401 --4.98307 3.4565 -1.68712 --4.40938 3.07408 -2.38223 --4.8681 2.81065 -3.29712 --4.40621 1.90201 -3.36053 --3.93417 1.14928 -3.745 --3.2121 0.5509129 -3.4248 --2.42866 1.16635 -3.71708 --2.09988 0.5772729 -4.44424 --1.58357 0.5419589 -5.30885 --0.895952 0.3726149 -4.61592 -0.02756167 0.2744969 -5.02169 -1.01955 0.3622549 -5.20791 -0.802494 -0.5858911 -5.19015 -0.349573 -0.1976221 -5.96161 --0.613025 -0.1925751 -6.21995 --0.694255 0.4109489 -6.9541 --0.149815 1.09887 -6.56885 -0.626835 1.01015 -7.12267 -1.4984 0.6952229 -7.50771 -2.45074 0.4011629 -7.36024 -3.08767 0.1352639 -6.67998 -4.06142 0.5546389 -6.83003 -4.84577 1.17428 -7.047 -5.0678 2.1399 -7.15738 -4.26218 2.27236 -7.73927 -4.30462 1.66895 -8.53619 -3.67205 2.48341 -8.47758 -2.68549 2.18537 -8.54579 -2.57971 1.56267 -9.22994 -1.84232 1.22941 -8.68837 -1.27527 2.01662 -8.87929 -1.47414 2.19956 -9.844 -0.762442 2.51611 -10.5738 -0.250464 1.79946 -10.0196 --0.579417 1.67947 -10.4897 --0.801419 0.6846579 -10.3158 --0.912124 0.08110523 -11.1268 --0.930345 -0.2629201 -12.0812 --0.74571 -0.9771571 -12.7995 --1.49629 -0.4676441 -13.1492 --1.79854 0.4533649 -13.0447 --2.62803 0.2749829 -13.6167 --3.55599 0.2698029 -13.1814 --4.2547 0.9220859 -12.772 --3.33735 1.34203 -12.9872 --2.65362 1.90314 -12.6489 --3.55278 2.33066 -12.7465 --2.97591 3.18317 -12.8309 --3.01702 4.12948 -12.787 --3.98402 3.98072 -12.6716 --4.77812 3.49191 -12.403 --4.80929 3.5695 -13.4311 --4.89889 2.78226 -13.9788 --5.86859 2.82125 -13.9387 --6.73754 2.76635 -13.321 --6.05149 3.47047 -13.1765 --6.40112 4.36987 -13.4364 --6.23791 4.65928 -12.5277 --5.32008 4.32601 -12.6549 --5.29807 5.24978 -12.1354 --5.06979 4.5528 -11.436 --4.40658 4.24212 -10.6849 --4.57676 3.85683 -9.74191 --5.41195 3.97853 -10.1086 --4.88217 3.15059 -10.4021 --4.68432 2.19791 -10.2646 --4.02476 2.74423 -9.70027 --3.15454 2.80347 -9.33334 --3.85362 2.74039 -8.69544 --4.80333 3.02416 -8.3438 --4.64385 2.61455 -7.44557 --4.23518 2.07805 -6.64823 --5.0828 2.12886 -6.08652 --5.23895 1.31703 -5.51485 --4.57522 1.15207 -4.74904 --5.01368 1.98996 -4.80621 --4.13814 2.40298 -4.54453 --3.69572 2.14483 -5.42338 --3.84685 3.03409 -5.80887 --4.54485 3.60115 -5.3329 --3.67068 3.97461 -5.52103 --4.11925 4.7917 -5.15779 --4.82915 4.31 -4.62082 --5.71781 4.66386 -4.74784 --6.09226 5.53817 -4.37762 --5.45495 5.10536 -3.75939 --4.54963 5.45408 -3.39488 --5.23275 5.06735 -2.66754 --6.20876 4.89161 -2.60265 --5.87884 5.41784 -1.84266 --6.11218 6.15333 -2.45302 --5.95471 6.22865 -3.47151 --5.14102 6.36951 -2.91876 --4.62875 7.04912 -2.34791 --3.9028 7.64291 -2.68309 --4.44253 7.89548 -3.43368 --3.60604 7.6648 -3.91977 --3.44799 8.35889 -4.65236 --2.4489 8.23255 -4.75901 --1.89284 7.41099 -4.73555 --2.84191 7.02008 -4.79042 --2.2544 6.78325 -4.06059 --1.99671 5.88807 -4.21869 --1.22627 6.50451 -4.06127 --1.32388 6.20685 -3.10699 --1.19027 6.68454 -2.1949 --1.36868 5.90268 -1.54748 --1.71709 6.34121 -0.7589899 --2.24791 6.993 -0.1341699 --1.55837 7.60087 -0.5103429 --1.71364 8.61883 -0.6459289 --1.92503 8.02603 -1.49621 --1.36584 8.28616 -2.32013 --0.469371 8.50639 -2.66028 --0.389903 9.51409 -2.83246 --0.932927 9.1598 -3.63519 --0.01538913 9.07359 -4.06747 --0.570229 9.50573 -4.76855 -0.501231 9.54764 -4.69888 -1.47342 9.41398 -4.3611 -1.90491 9.85217 -3.54705 -1.70574 10.578 -4.12179 -2.02861 11.5252 -4.2484 -2.88752 11.0441 -4.42756 -3.07362 10.9792 -5.40207 -3.65507 10.5635 -6.1475 -4.44175 11.1692 -5.77783 -3.80226 11.9353 -5.86663 -3.06246 12.645 -5.80953 -3.21886 12.9353 -4.86404 -2.7303 12.9759 -3.98377 -3.45267 13.586 -3.53664 -4.37612 13.1485 -3.49285 -5.28905 13.5067 -3.67933 -6.23187 13.8516 -3.79571 -7.13376 13.8381 -3.21335 -7.15953 13.6287 -4.18224 -7.89613 12.937 -4.33486 -8.87307 12.8448 -4.03485 -9.42333 12.7019 -4.83786 -9.30377 13.4994 -5.37256 -8.89822 13.3183 -6.30852 -8.26248 12.5276 -6.33688 -8.13985 12.7249 -5.35914 -7.20556 12.6925 -5.17868 -7.13576 11.593 -5.35668 -7.89255 11.6854 -4.67125 -7.97725 10.6975 -4.7808 -7.142 10.4684 -5.17582 -6.87516 10.5224 -6.10974 -6.81148 11.0464 -6.93643 -7.61276 11.7095 -7.06559 -7.6901 12.5885 -7.46278 -8.67873 12.2614 -7.66253 -9.49822 11.7825 -8.07718 -10.2592 12.2743 -8.37254 -11.2219 12.1791 -8.66147 -11.7049 11.5481 -9.23476 -12.276 10.85 -8.74365 -12.6937 10.2944 -9.43569 -11.9795 9.85845 -8.90769 -11.9077 9.55307 -9.8265 -10.9528 9.34678 -9.95759 -10.6987 9.41949 -10.9508 -9.84665 8.94284 -11.1483 -10.0574 9.55472 -11.9687 -9.35352 9.15466 -12.6435 -9.12864 8.82105 -13.5746 -9.28306 7.93822 -14.0808 -9.62439 7.00355 -13.7333 -10.292 7.27349 -14.4851 -9.85793 7.89216 -15.1232 -10.329 8.63096 -14.5616 -10.0366 9.54631 -14.317 -10.4768 9.90531 -13.4914 -11.2591 9.89226 -14.1183 -11.8132 9.6196 -13.2881 -11.5972 9.90145 -12.3769 -11.7815 10.7979 -12.711 -12.5626 11.1972 -13.2481 -12.8306 11.7822 -14.0052 -13.2561 10.843 -14.0273 -13.5055 11.0308 -14.958 -14.3194 10.6129 -15.3833 -13.8495 9.7615 -15.7448 -14.1158 10.1805 -16.6216 -14.7959 10.1257 -17.4176 -14.8012 9.17531 -17.0639 -15.1326 8.53956 -17.747 -14.9228 8.37836 -18.6951 -15.6765 8.77807 -19.1501 -15.2824 8.48899 -19.9861 -15.0038 9.40901 -20.2368 -14.5581 10.2349 -19.8392 -14.0731 11.062 -20.1652 -14.6966 11.1689 -20.9457 -13.8602 11.1454 -21.4195 -13.0127 11.3871 -21.9701 -12.3823 10.5443 -21.9469 -12.3287 9.90327 -22.7989 -12.9239 9.2563 -22.3523 -13.3691 9.36651 -23.2069 -14.1372 9.72629 -23.635 -15.0818 9.75429 -23.9467 -15.5432 9.40424 -23.0432 -16.1805 10.0659 -23.4634 -15.5481 10.8409 -23.3386 -15.3105 11.4134 -22.5788 -14.6277 11.9621 -22.1016 -14.6555 12.6288 -21.4249 -14.1885 13.518 -21.4853 -14.9268 13.8302 -20.9623 -15.5952 13.6941 -21.7113 -16.537 13.5729 -21.2263 -17.4456 13.4289 -20.7472 -17.4656 13.0834 -19.7515 -17.8618 13.9658 -19.7626 -17.743 14.8154 -20.1835 -17.954 15.7575 -20.0869 -18 16.082 -19.1772 -17.7964 16.9037 -18.6093 -17.7745 15.9803 -18.1877 -18.7561 15.7271 -18.3125 -19.7448 15.7344 -18.1692 -19.9358 14.994 -17.5599 -20.9115 14.861 -17.1964 -21.5982 14.1626 -17.0159 -21.7724 14.4989 -16.1179 -20.8412 14.5778 -15.7465 -20.4037 14.0713 -15.0434 -19.7733 14.5847 -15.7143 -20.2559 15.282 -16.1746 -20.5928 16.1851 -15.8508 -20.8559 16.6464 -16.8048 -20.8791 17.6508 -16.8689 -20.6958 18.2873 -17.5535 -20.5498 19.253 -17.6452 -19.7238 19.1999 -17.0191 -19.9331 19.1118 -16.0757 -19.8204 18.8982 -15.0849 -20.5062 18.6013 -14.4279 -21.5158 18.7857 -14.3431 -22.5219 18.6561 -14.3218 -22.9488 19.2829 -14.9953 -23.2302 20.2122 -15.4731 -23.7914 20.9023 -15.0822 -23.3591 21.5617 -14.4484 -22.8973 22.3975 -14.2705 -23.5967 22.004 -13.562 -23.4004 21.2423 -12.799 -22.769 20.9976 -12.0442 -22.6701 21.9257 -11.6787 -21.7569 22.0562 -11.3033 -22.2655 21.5979 -10.535 -22.369 22.5455 -10.1995 -21.5841 22.9618 -10.6889 -20.7981 22.4484 -10.4746 -20.3027 23.1357 -10.8419 -19.7519 23.1391 -10.0342 -20.612 23.1583 -9.58291 -20.2175 24.0101 -9.43085 -20.2787 24.7998 -8.94509 -20.6073 24.2397 -8.15532 -21.4702 24.7333 -8.06386 -22.1756 24.9759 -8.71907 -21.8178 25.9353 -8.75049 -22.3193 26.0166 -9.59677 -22.9444 25.2495 -9.46195 -23.0538 24.3077 -9.14437 -23.8502 23.803 -9.57359 -23.696 23.184 -8.79464 -22.946 22.5783 -8.93662 -22.6491 23.292 -8.39858 -22.4648 22.4932 -7.77161 -21.8304 22.1676 -7.16658 -22.276 21.2853 -6.95947 -22.6235 20.3964 -7.23688 -23.3242 19.9424 -6.64295 -23.8699 20.338 -7.33899 -24.8027 20.7814 -7.36785 -24.9781 20.9471 -6.35732 -24.416 21.3694 -5.62496 -25.3987 21.6157 -5.54971 -25.8548 22.4725 -5.25978 -25.1286 23.1553 -5.40724 -24.6996 23.4074 -6.30385 -24.1562 22.4813 -6.1663 -23.2913 22.6598 -6.58992 -23.21 22.1388 -5.78817 -22.9921 21.2991 -5.43969 -22.2032 20.7501 -5.36224 -21.4574 20.1406 -5.45169 -21.1786 21.0795 -5.73788 -20.9405 21.7418 -6.4652 -21.068 22.6182 -5.94466 -20.1234 22.3724 -5.73073 -19.381 22.123 -5.11288 -19.9965 21.3222 -5.29888 -19.7421 20.4514 -4.79087 -19.9191 19.7332 -4.11338 -18.911 19.6077 -3.88518 -18.6401 18.9671 -3.14416 -18.1281 18.1546 -2.99925 -17.2295 18.2984 -2.53715 -16.7525 19.2532 -2.49179 -16.2941 19.0627 -3.297 -15.8953 18.2967 -2.99894 -16.4589 17.9643 -3.88454 -17.1136 17.9903 -4.64744 -17.1219 18.6099 -5.36887 -17.6738 18.155 -6.08574 -16.9992 17.4609 -5.95279 -16.4554 17.0905 -5.17637 -15.5085 17.2708 -4.89742 -14.9733 16.7163 -5.60319 -14.179 17.3433 -5.52225 -13.9429 17.7403 -6.41906 -12.9797 17.5731 -6.13392 -12.3666 16.8942 -5.77685 -13.0554 16.3908 -5.26561 -12.4498 15.7294 -4.93922 -12.0411 16.3966 -4.21479 -11.0788 16.5176 -4.37169 -10.2914 16.8355 -3.79687 -10.1673 15.8038 -3.93616 -9.48957 15.3116 -4.34089 -9.23057 15.1582 -5.304 -9.70455 15.8831 -5.88603 -10.3118 15.1386 -6.15733 -9.74376 15.0314 -6.93332 -10.2339 15.8846 -6.85161 -9.42195 16.2896 -7.28168 -8.63444 16.0614 -7.85781 -8.36452 16.2222 -8.8114 -7.77551 16.8749 -8.40368 -6.79846 16.8037 -8.51123 -6.28079 17.6483 -8.42342 -5.91717 17.6472 -9.28894 -6.06678 18.2888 -10.0932 -6.6934 17.5772 -10.1842 -6.5743 17.0296 -11.0173 -6.22678 16.787 -11.9009 -5.19728 16.7875 -12.0919 -5.36403 16.2946 -12.9334 -5.95754 16.9881 -13.3701 -5.49456 17.5406 -12.6673 -5.84699 17.9914 -11.9142 -5.34813 18.3366 -11.1485 -4.40866 18.0427 -11.0844 -4.08886 18.1415 -12.0057 -3.58175 17.6674 -12.6223 -2.90584 17.0179 -12.3099 -2.70557 16.769 -11.3034 -2.23802 16.3041 -10.4741 -1.51773 16.6794 -9.97199 -0.761393 16.8625 -9.32005 -0.973168 17.8302 -9.25566 -0.02883217 17.8566 -8.73519 --0.233384 17.1524 -9.35682 --0.172867 16.2548 -9.62586 -0.340279 15.4837 -9.56239 -0.420925 15.189 -10.5088 -0.961298 15.8156 -11.1186 -0.70567 16.2333 -12.003 --0.08087933 15.6049 -12.2131 --0.04362113 15.7212 -13.2078 -0.905549 16.1802 -13.114 -1.77358 16.6768 -12.8404 -2.28061 16.6287 -13.7019 -1.81825 16.8399 -14.5908 -1.51865 17.3741 -13.8154 -0.521004 17.28 -13.6584 -0.456488 17.2116 -14.7161 -0.6284 17.988 -15.3116 --0.211574 18.4599 -15.4866 --0.968453 18.9841 -15.9116 --1.38388 18.048 -15.8354 --0.958659 18.0597 -16.7205 --0.942313 17.746 -17.6661 --0.818411 18.4675 -18.3569 --1.26246 17.7833 -18.7744 --0.394805 17.5386 -19.1721 -0.03533937 17.9239 -19.9201 -0.842764 18.526 -19.8644 -1.06417 17.6955 -20.3779 -1.25141 17.0985 -19.5543 -1.7251 16.8107 -20.4308 -2.37753 16.1867 -20.0914 -2.19223 15.4233 -19.5509 -2.55846 14.7271 -20.2489 -2.47185 13.9677 -20.8837 -2.45302 13.0526 -20.4848 -1.63452 12.4796 -20.09 -0.912101 11.8438 -20.4551 -1.50464 11.372 -21.1289 -0.934108 11.8689 -21.838 -0.196969 11.2393 -21.5279 --0.59868 11.7255 -21.7391 --1.22433 11.0538 -21.3272 --1.16585 10.7423 -20.3661 --0.967901 11.289 -19.5769 --1.82073 10.7145 -19.6206 --2.58568 10.0773 -19.5056 --2.89102 10.3011 -18.5423 --1.90169 10.4518 -18.2319 --1.02413 10.0571 -18.0216 --1.31302 9.14345 -17.571 --1.49496 8.95185 -18.5275 --2.27893 8.34608 -18.451 --2.03947 7.96612 -19.3583 --2.6306 8.62907 -19.936 --3.08149 7.88937 -20.4611 --2.06369 7.93715 -20.4711 --1.65711 7.22861 -19.9055 --1.99639 6.45304 -19.304 --2.45315 6.40952 -20.189 --2.76481 5.65712 -19.523 --2.83221 4.69706 -19.4962 --2.20596 3.89064 -19.5177 --1.43266 3.57919 -18.9379 --1.71534 3.38103 -18.0615 --1.91568 2.41652 -17.9787 --1.20713 2.25879 -17.3296 --1.40112 1.29451 -17.1931 --1.03241 1.30665 -16.2167 --1.17593 1.74616 -15.4731 --0.612505 2.24634 -14.8292 --0.254104 2.11985 -15.7551 -0.05736987 2.90517 -15.3844 -0.792961 3.59404 -15.3861 -0.442382 4.48415 -15.1791 -0.974746 4.94572 -14.4711 -1.97116 5.1202 -14.4163 -2.92118 4.97633 -14.024 -2.84624 5.41885 -13.1621 -3.67848 5.99561 -13.1608 -4.25016 6.66083 -12.6643 -5.21316 6.35302 -12.6055 -5.44033 6.03741 -13.5288 -5.35038 7.00095 -13.3322 -5.69806 7.78506 -12.8659 -5.97692 7.52173 -13.7225 -5.2282 8.10084 -13.9772 -4.22828 8.11713 -13.8854 -3.33431 8.01708 -13.4487 -2.99727 8.81706 -13.0311 -2.9266 9.40964 -13.7906 -2.12549 9.87909 -13.9045 -2.8046 10.2286 -13.3074 -3.31211 11.1454 -13.3782 -2.46894 11.6072 -13.156 -2.81746 12.5875 -12.9371 -3.45826 13.3775 -12.9887 -3.9002 12.5398 -13.3686 -3.56699 13.1643 -14.0151 -2.88092 12.8758 -14.6788 -3.08413 13.828 -14.6631 -2.59761 14.7007 -14.5059 -1.73472 14.8722 -14.0383 -2.00396 14.5622 -13.1451 -1.96664 13.7157 -13.6894 -1.76622 13.4637 -14.6086 -1.62327 14.3159 -15.0566 -0.732392 14.4526 -15.4359 -0.004660115 14.5101 -14.7126 -0.444011 15.3971 -14.5879 -0.01321817 15.4053 -15.4867 -0.549694 15.3386 -16.3381 -0.544683 14.8332 -17.2451 -1.0609 14.0618 -17.5362 -1.57956 13.173 -17.3005 -2.2521 13.3756 -16.482 -3.02798 12.7386 -16.265 -3.38567 12.6326 -17.1681 -4.12342 13.1906 -17.6051 -4.77539 12.8028 -18.2956 -4.89204 11.8461 -18.0228 -5.32339 11.1588 -18.5543 -5.18761 10.21 -18.9692 -5.82757 9.69084 -18.4305 -6.53218 10.2884 -18.6922 -6.96236 10.4813 -19.5614 -7.85951 10.674 -19.1448 -8.18617 11.4142 -18.6033 -7.24692 11.672 -18.8874 -7.32284 12.098 -19.7961 -6.3957 11.8581 -19.4337 -6.51541 12.82 -19.5093 -6.62493 13.7067 -19.0691 -6.11742 14.4056 -18.4406 -7.03871 14.4523 -18.0518 -7.51012 15.0344 -18.7772 -8.10708 15.7985 -18.5641 -7.98327 16.8238 -18.5036 -8.36296 16.5885 -19.3903 -8.01879 15.7696 -19.8366 -8.34193 15.3715 -20.6903 -9.06002 15.158 -21.4621 -10.0347 15.0605 -21.0782 -10.556 15.7905 -21.6021 -10.825 16.3212 -22.431 -11.7216 16.5915 -22.1015 -12.749 16.439 -21.9355 -13.5673 16.9191 -21.8055 -13.8462 17.0355 -20.8388 -13.5742 16.9637 -19.892 -12.8004 16.3867 -19.6042 -12.3466 15.5713 -19.2022 -12.5299 14.892 -19.9512 -13.2334 14.2452 -20.1818 -12.3842 13.8603 -20.5728 -11.4019 13.8238 -20.2394 -10.4812 13.8997 -19.7647 -10.3881 13.285 -18.9965 -10.9686 13.7391 -18.2831 -11.4887 13.0831 -18.8479 -12.4333 13.2963 -19.298 -12.4426 12.2735 -19.4855 -12.661 11.9126 -18.5725 -13.6113 11.9057 -18.8292 -14.2106 12.6911 -18.7507 -15.0519 12.1344 -18.7003 -15.7633 11.4541 -19.0207 -16.6493 11.1218 -19.1609 -17.3272 10.6835 -18.652 -17.3069 11.3992 -17.9004 -18.07 11.0095 -17.4068 -18.6808 11.7077 -17.3228 -18.6509 11.6807 -18.288 -18.3268 12.301 -19.0327 -17.7372 12.9866 -18.5743 -17.6208 12.3962 -17.7564 -16.996 11.9708 -17.1767 -17.6592 12.5926 -16.7475 -17.4626 12.0487 -15.9064 -17.3416 12.1755 -14.9304 -17.1767 13.1352 -14.5617 -16.4707 13.79 -14.5421 -16.8232 14.0457 -15.4673 -15.8682 13.7124 -15.555 -14.8914 13.7902 -15.85 -14.5954 14.1187 -16.8147 -15.305 14.6992 -16.4667 -14.4245 15.1954 -16.7272 -13.7875 15.5379 -15.9676 -12.9247 15.2304 -15.583 -12.3214 14.4928 -15.3838 -11.9968 14.1873 -16.2517 -12.7734 14.5196 -16.889 -12.6424 14.7588 -17.9234 -13.3964 15.0718 -17.4273 -13.945 15.0808 -18.2537 -14.5408 15.8646 -18.0856 -14.7092 15.5435 -18.9553 -15.4235 14.788 -18.9769 -16.0269 14.9202 -18.1924 -16.603 15.7166 -18.0505 -16.0783 16.6091 -17.9933 -15.6946 16.3597 -18.8668 -16.0256 16.0725 -19.7727 -15.2481 15.8208 -20.3971 -15.4735 16.1095 -21.2819 -15.2932 16.0628 -22.2601 -14.6872 16.5405 -23.0281 -14.5608 16.9628 -22.0462 -14.7339 17.9322 -22.2321 -13.9897 17.5989 -22.8664 -14.3816 17.5976 -23.7966 -15.3266 17.2802 -24.1049 -15.5446 16.2838 -24.3605 -16.1473 15.5392 -24.2308 -16.1795 15.8444 -23.2927 -17.1041 15.8413 -23.7098 -17.6784 16.5656 -23.2833 -17.9373 16.8533 -24.1401 -17.6429 17.6204 -24.7688 -16.9837 18.379 -24.9374 -17.6188 19.124 -25.0565 -18.15 19.4885 -25.8757 -17.8443 20.4366 -26.0593 -17.2649 20.9116 -26.6013 -16.6511 21.4618 -26.0514 -15.929 21.3044 -26.7225 -15.8248 22.1094 -26.1036 -15.3981 22.8733 -25.6317 -14.8321 22.182 -25.1629 -13.938 21.6828 -25.3953 -13.988 22.7252 -25.1901 -14.3041 22.9067 -24.2529 -13.5641 23.5446 -24.4516 -12.7064 23.0437 -24.4801 -12.4529 22.3782 -23.8387 -13.1888 21.8015 -24.1976 -12.6478 20.91 -24.2235 -12.6812 20.7215 -23.2548 -13.3273 20.9805 -22.5565 -13.5475 21.5888 -21.7326 -13.6231 20.687 -21.2046 -13.8844 20.0687 -20.5241 -14.2802 19.6969 -19.6714 -13.7328 19.1519 -18.9657 -13.7561 19.9801 -18.3075 -13.4732 20.1244 -19.2821 -12.6437 20.5001 -18.8632 -12.5161 20.4218 -19.8797 -11.7032 20.9481 -19.532 -10.8704 20.7421 -20.1724 -10.3795 20.0189 -20.0862 -10.8248 19.3661 -20.7747 -10.2347 18.6236 -20.3958 -9.40331 19.1192 -20.0863 -8.86563 19.9411 -20.1877 -8.88172 20.9413 -20.0059 -8.243 20.7562 -20.7465 -7.80643 19.8947 -20.5364 -8.23923 19.6364 -21.3819 -7.63805 18.965 -21.7959 -6.74786 18.9814 -21.4169 -6.41662 18.3899 -20.6693 -6.51645 17.5792 -21.2613 -5.94471 17.9433 -22.0252 -5.16815 17.4057 -22.4118 -4.93338 18.34 -22.8558 -5.59107 18.0366 -23.5864 -5.86867 17.0949 -23.8161 -5.49602 16.0959 -23.7815 -5.26456 15.6643 -22.8535 -4.79915 14.8121 -22.5953 -5.27807 15.3534 -21.93 -4.40891 15.7993 -22.0083 -4.27318 16.6612 -21.4284 -4.66208 16.0353 -20.755 -4.42349 15.6484 -19.8641 -5.03338 16.4016 -19.5376 -6.02724 16.0894 -19.2337 -6.09101 16.1327 -18.1992 -5.30528 16.0391 -17.5515 -5.32935 17.0038 -17.3556 -4.63675 17.7571 -17.1575 -3.76892 18.0335 -16.8583 -3.15662 17.4396 -16.2846 -2.9789 18.3341 -15.9575 -2.67547 18.7117 -16.9172 -3.00993 19.4997 -17.4155 -3.36451 20.4338 -16.9807 -3.62534 19.9611 -16.1279 -3.32957 20.6776 -15.564 -2.46079 21.1814 -15.7458 -2.03209 21.8759 -15.2188 -1.19695 21.8521 -14.7405 -0.560817 22.6699 -14.6862 -0.141169 23.2965 -15.3698 --0.188256 23.1787 -16.3455 -0.321665 23.5044 -17.1856 -0.746045 22.8207 -17.7158 -1.37788 22.1531 -17.3185 -1.84372 22.9842 -17.5454 -1.41344 23.3493 -16.6785 -1.55518 24.279 -16.3573 -1.42858 25.267 -16.5702 -1.44294 26.0978 -17.237 -0.573064 26.2886 -17.6566 -0.845541 25.9984 -18.4845 -0.654064 25.3078 -19.1028 -1.45756 25.4473 -19.6458 -1.84778 25.1991 -20.5169 -1.31549 24.293 -20.4925 -1.05049 23.4424 -20.038 -1.11965 23.4432 -19.0565 -0.206875 23.6857 -19.2664 --0.117766 24.4688 -19.7528 -0.05391727 25.0433 -20.4533 -0.01051257 24.5009 -21.3282 -0.571741 24.052 -21.9511 -1.53598 23.7635 -21.7367 -2.07681 23.7206 -22.5303 -2.42179 24.3425 -21.7963 -3.15967 23.9499 -21.2528 -3.76844 24.6376 -21.1725 -3.7064 25.0586 -20.2422 -3.85409 24.3941 -19.5048 -3.35314 23.6726 -19.9116 -2.87535 23.0967 -19.3109 -2.88062 22.0568 -19.1195 -3.67154 21.4955 -18.9368 -3.85968 21.706 -17.9899 -4.39 21.1729 -17.3281 -4.96026 20.3988 -17.6645 -5.494 19.7067 -17.1843 -5.76797 19.5865 -16.2124 -5.74006 18.8732 -15.5281 -5.054 18.2471 -15.1964 -5.7822 17.6227 -14.8907 -5.75198 17.8421 -13.9106 -5.39144 18.7358 -14.2006 -6.36382 19.0353 -14.0573 -5.64944 19.3795 -13.314 -6.22823 20.19 -13.4245 -6.73083 19.9162 -12.6005 -7.60979 19.7189 -12.9514 -7.88391 19.6625 -13.9516 -8.67744 20.3104 -13.7641 -8.72791 20.6557 -12.7844 -8.50114 21.0281 -11.8806 -7.9337 21.6515 -12.4461 -7.62764 22.5956 -12.1695 -6.74827 22.8687 -11.8329 -5.95212 23.4219 -11.7011 -6.67881 23.5156 -10.9349 -6.31494 23.0528 -10.1513 -5.53346 22.4241 -10.3884 -5.95613 21.862 -11.1008 -6.20965 21.6789 -12.0923 -6.65079 20.8476 -12.0588 -5.91666 20.6274 -11.4625 -5.26504 19.8216 -11.6441 -6.05097 19.3485 -12.1024 -6.83877 19.4783 -11.6079 -7.27441 18.9547 -10.8408 -6.89683 19.3561 -10.0877 -6.6556 20.2104 -10.5022 -5.90707 20.6628 -10.1306 -5.05625 20.7103 -9.72859 -5.31458 21.2766 -8.989 -4.66263 21.7812 -8.37282 -4.29321 20.8903 -8.69909 -3.46265 20.8539 -9.21665 -3.82882 19.9178 -9.39539 -4.08005 19.6659 -8.41598 -3.80246 18.7081 -8.74407 -3.88045 17.9479 -8.12136 -3.02581 18.2361 -7.63753 -3.14647 18.8868 -6.93194 -2.81188 19.6523 -7.53805 -1.79044 19.648 -7.54608 -1.37778 19.3149 -6.61703 -0.645455 19.2482 -7.26146 -0.592304 18.3995 -6.70043 -0.854256 18.7019 -5.83052 -0.891404 19.582 -5.42877 -1.09445 19.275 -4.5172 -1.50475 18.3719 -4.57627 -2.43207 18.7247 -4.4122 -2.71322 18.7888 -3.43824 -3.48124 18.2611 -3.95785 -2.9846 17.3948 -4.00337 -3.76583 16.804 -3.93487 -3.11237 16.1893 -3.45807 -2.13074 15.8949 -3.56521 -1.45509 15.2889 -3.27213 -1.58443 14.6107 -2.59288 -1.64869 14.8945 -1.61646 -0.951772 14.9845 -0.9528339 -1.32684 14.5565 -0.1561989 -1.62 13.6193 -0.3938899 -0.885968 12.921 -0.5149289 -1.25424 12.8348 0.3993221 -2.0439 12.3479 0.6504781 -2.21936 11.5269 0.09785092 -1.95808 10.5743 0.1906271 -1.7186 10.315 1.08706 -1.51795 9.35307 1.05931 -2.39794 9.34214 0.6322751 -3.18354 8.86587 1.04072 -4.02408 9.4348 1.07107 -4.90962 9.64208 1.55812 -4.80599 8.62645 1.65367 -4.15586 8.18657 2.27471 -4.10224 8.88304 2.97862 -3.39709 8.67072 3.69152 -2.50577 9.14585 3.43546 -2.1876 9.92792 2.84121 -2.81439 9.18167 2.41076 -2.33258 8.4889 2.01763 -1.69747 8.34599 2.76778 -0.654539 8.46318 2.60746 -0.08442597 7.67008 2.54188 --0.227728 7.14933 3.31389 --0.541569 6.31935 3.93167 -0.416 6.26939 4.03986 -1.08259 5.60174 4.35318 -0.951942 5.36666 3.4305 -1.53626 6.2032 3.31161 -1.667 7.0132 3.81567 -2.02707 7.5055 4.69835 -2.75021 8.056 4.8876 -2.802 9.02442 5.21735 -3.5701 9.4379 4.74466 -4.18961 9.29888 5.52626 -4.83387 9.85994 5.05007 -5.64085 10.4217 5.18971 -5.19528 10.9718 4.43747 -4.90551 10.9152 3.50258 -5.69702 10.2579 3.54314 -6.44433 10.8849 3.685 -6.81287 11.0511 4.56707 -7.77852 10.8081 4.79225 -7.95603 11.8021 4.79527 -8.63548 12.5386 4.76803 -8.57869 13.5564 4.71707 -7.65176 13.3643 4.3845 -7.93413 14.0158 3.57062 -7.19441 14.4023 3.10346 -6.91556 13.5009 2.78306 -6.5433 12.6028 2.99007 -5.75716 13.1909 2.9096 -5.0779 13.2893 2.09452 -4.6954 13.0921 3.04926 -4.7947 12.0972 3.16911 -5.74664 11.775 3.06696 -5.95922 11.3733 2.15595 -6.83792 10.8578 2.27601 -6.70782 10.1205 1.67241 -6.31252 9.27526 1.84543 -7.18423 8.98251 1.4777 -7.55446 8.29033 2.12255 -7.77537 7.57983 1.46305 -7.17956 7.5128 0.6328791 -6.24662 7.28719 0.2719401 -6.14074 6.47248 0.8404831 -5.3651 6.18267 0.3060021 -5.01046 6.92152 -0.3671499 -5.1457 7.81006 -0.8302409 -5.24953 7.64809 -1.79081 -4.79249 8.33963 -2.34034 -3.85427 8.18553 -2.14539 -4.13528 7.47473 -2.8255 -3.71816 6.67595 -3.1251 -3.44601 5.70117 -2.98438 -2.55118 6.02472 -2.93002 -2.16022 5.1266 -2.79723 -1.65473 4.31079 -2.99984 -0.952298 4.32211 -3.73708 -1.10694 3.43323 -3.35926 -0.919148 2.79079 -2.59664 -0.895758 1.79117 -2.45024 -1.55103 1.18479 -3.00102 -1.65527 2.08711 -3.48559 -1.86686 1.35166 -4.15246 -2.24996 0.4738339 -4.44401 -3.2099 0.4263879 -4.17739 -3.09158 0.6416359 -3.19053 -3.31057 1.42957 -3.69772 -4.27825 1.57069 -3.72168 -4.76124 1.10039 -2.94261 -5.68533 0.9280469 -3.19355 -5.51754 0.6143369 -2.15868 -4.94709 -0.1457431 -2.48033 -5.34326 -0.9856951 -2.37171 -5.88698 -0.3265351 -2.92082 -6.88688 -0.2646671 -3.12843 -6.84909 0.1637029 -2.26793 -7.48089 0.8234289 -2.63858 -8.01754 0.7140899 -1.84588 -8.07627 -0.2286211 -2.14237 -8.99982 0.04032343 -2.28034 -9.5303 -0.2184261 -3.11048 -8.84763 0.1277359 -3.80683 -7.8689 -0.1145761 -3.68075 -7.46557 0.3639299 -4.45536 -7.23782 1.00016 -5.22196 -7.20684 1.27098 -6.2458 -6.9153 2.24178 -6.0273 -6.15095 2.66566 -5.5281 -5.76981 1.85894 -5.85545 -5.53723 0.9454399 -5.49545 -5.89675 0.04483163 -5.25886 -5.2333 -0.09671177 -4.57217 -4.30388 -0.4705511 -4.40377 -4.38709 -1.00874 -5.21655 -4.51831 -0.5036551 -6.09942 -5.30486 -0.4877161 -6.6872 -6.13156 -0.2428091 -7.2215 -5.49906 -0.1429751 -7.96717 -4.8696 0.4305229 -8.2777 -4.82552 0.7992859 -9.14691 -4.92249 -0.09510617 -9.50695 -4.89369 -0.8720761 -8.85379 -5.34385 -1.4783 -9.5634 -4.8405 -1.17661 -10.3149 -4.88758 -2.15072 -10.5509 -5.8648 -2.35001 -10.5337 -5.88182 -3.12438 -10.0125 -6.61139 -3.07611 -10.6508 -6.8454 -3.94101 -10.1227 -7.7558 -3.77513 -9.69397 -8.68906 -3.9265 -9.50442 -8.73871 -4.45992 -10.4687 -8.79941 -3.60591 -10.9406 -8.10118 -3.83364 -11.6566 -7.71312 -2.97105 -11.2388 -7.26159 -2.07927 -11.4036 -6.97517 -1.61405 -10.5243 -7.88715 -1.97336 -10.3375 -8.32617 -2.89637 -10.2076 -7.43229 -2.7135 -9.72086 -7.29808 -3.08778 -8.76196 -7.82312 -2.29773 -8.57598 -7.00171 -1.85823 -8.44054 -7.26798 -1.81398 -7.47943 -7.5278 -2.74765 -7.15185 -8.52128 -2.76249 -7.17276 -8.93552 -3.48196 -6.64374 -9.07628 -4.45721 -6.66617 -9.54629 -4.91922 -7.41455 -10.1863 -4.92676 -8.1541 -9.65072 -5.07367 -8.93539 -10.0946 -4.93796 -9.81764 -10.852 -5.10831 -10.3887 -11.3168 -5.143 -9.54204 -11.6904 -4.96743 -8.63611 -11.9692 -5.20455 -7.69742 -12.2347 -4.98208 -6.75712 -11.7726 -4.17082 -7.12492 -11.7852 -4.04263 -8.09618 -11.3421 -3.26238 -8.57889 -11.5526 -2.49991 -7.9305 -10.6303 -2.05097 -7.94726 -9.71913 -1.69367 -8.11673 -9.08142 -1.11233 -7.61325 -8.56168 -1.68283 -6.97608 -7.80783 -1.09361 -6.76068 -8.54019 -0.5741641 -6.24067 -7.88821 -0.5239801 -5.5626 -8.43972 -1.37309 -5.32304 -8.41697 -2.40025 -5.46315 -7.79576 -2.66886 -4.67859 -8.37409 -3.44011 -4.32953 -8.67375 -3.05074 -3.46673 -8.75561 -2.22406 -2.91737 -7.99409 -1.63134 -2.70518 -8.29951 -1.33204 -1.77029 -9.10623 -1.87153 -1.45014 -8.66137 -1.99203 -0.5798359 -7.8042 -1.98493 -0.00531491 -7.58623 -1.10391 0.2153101 -6.71213 -0.9626921 0.6542721 -5.85165 -0.7189571 0.3044311 -5.55481 0.2336329 0.4656441 -5.19511 -0.002183446 -0.4153459 -4.29749 -0.005612676 -0.6659069 -4.49923 0.8848189 -0.2600919 -4.05102 1.11193 0.6023751 -3.54759 1.91897 0.7410661 -3.24482 1.90805 -0.2178339 -3.28843 1.16174 -0.9239759 -2.673 1.06579 -1.75853 -2.27938 0.3460909 -2.4053 -1.54216 0.08139473 -2.94996 -0.759619 0.2813749 -3.41022 -0.349188 1.16093 -3.29073 --0.197341 1.9922 -2.9163 --0.03381033 2.24399 -3.90572 -0.337535 3.01872 -4.46583 -0.774967 2.1179 -4.67321 -1.53706 2.63071 -5.11117 -1.83829 2.75522 -6.00504 -2.10855 1.76024 -6.13832 -3.01693 1.25743 -5.92352 -3.49698 2.07965 -5.61811 -3.96316 2.8592 -5.93829 -3.18467 2.58456 -6.60121 -2.58953 2.99027 -7.35475 -1.75606 3.3361 -7.72921 -2.31022 3.88336 -8.36488 -3.23011 3.6719 -8.42759 -3.47343 4.03569 -9.30507 -4.31799 4.26483 -8.76563 -5.30446 4.5102 -8.93585 -4.67806 5.12625 -9.29008 -4.71035 5.98155 -9.77667 -4.38273 6.93262 -10.0245 -5.29211 7.10436 -9.65067 -5.83922 7.90719 -9.67116 -6.43934 7.93731 -8.90773 -6.60915 8.71005 -9.53695 -7.33684 8.24717 -9.08791 -8.0079 8.70544 -9.40513 -8.8842 8.80871 -9.01643 -8.98029 7.83926 -9.20302 -8.7551 7.49946 -10.081 -8.00299 7.08156 -10.486 -7.28733 6.54179 -10.5819 -7.90416 5.72518 -10.7006 -7.47038 5.19312 -9.89793 -6.89924 5.37595 -10.7135 -6.20234 5.8157 -10.1612 -5.80241 4.8765 -10.2193 -4.88319 4.44226 -10.2773 -4.84625 5.05851 -11.0642 -3.95532 4.86805 -11.4507 -3.81276 4.17551 -10.8602 -4.17622 3.734 -11.6713 -3.17798 3.73189 -11.4819 -2.42231 4.14459 -10.8982 -1.90006 3.32859 -11.0177 -1.94188 3.36516 -10.0579 -1.13746 3.555 -9.55343 -0.656733 4.42048 -9.59994 -0.619125 5.31447 -9.98426 --0.287836 5.6256 -10.0207 --0.609718 6.40964 -10.4354 --0.584707 6.8216 -11.4066 -0.231641 6.97244 -11.9542 -0.328976 6.0063 -11.6648 --0.187154 5.12829 -11.6506 -0.338835 4.49639 -12.1384 -0.09657407 4.00266 -12.9278 -0.06612577 4.96236 -13.1562 --0.03349733 5.9666 -13.4004 -0.757068 6.32397 -13.8734 -0.99379 6.08001 -14.7789 -1.30503 5.28701 -15.2819 -0.86111 5.47528 -16.2655 -1.61666 6.11645 -15.8828 -0.811005 6.73492 -15.7847 -0.434271 7.69167 -15.6162 -0.658912 8.28428 -16.3708 -0.855978 9.03863 -15.7719 -1.61618 8.47162 -15.415 -2.13222 8.67324 -16.2198 -1.95677 8.01604 -17.0086 -1.41899 7.21073 -17.3346 -1.023 6.32948 -16.9838 -0.06145117 6.49555 -17.2024 --0.700607 6.10275 -17.7159 --1.05736 6.89338 -17.1548 --0.78377 7.16637 -16.2177 --1.74816 7.48778 -15.9623 --1.35439 8.02833 -15.1803 --1.23836 7.26591 -14.5295 --0.649503 6.52445 -14.8793 --0.1694 6.93929 -14.1362 -0.179076 7.81295 -14.4356 -0.188028 8.26269 -13.5308 -0.958948 8.71342 -13.0438 -1.85462 8.73557 -12.4983 -2.37915 9.06051 -11.7336 -2.5249 8.11289 -11.6623 -1.90927 7.5715 -11.0405 -0.932609 7.50928 -11.0003 -1.35102 7.10127 -10.1336 -2.35135 7.03283 -9.76803 -2.99695 6.96305 -9.07578 -2.93644 6.853 -8.10957 -2.74649 5.95463 -7.80327 -1.9903 6.59412 -7.42124 -1.7039 7.51101 -6.96787 -2.42169 8.093 -7.45374 -1.55061 8.56567 -7.7118 -0.779266 9.24653 -7.38535 -1.6028 9.88465 -7.38316 -1.89392 10.816 -7.10994 -1.02605 11.198 -7.33277 -1.45378 12.0139 -6.85985 -2.30769 12.4457 -7.11159 -2.0894 12.372 -8.13102 -2.54897 11.4674 -8.07754 -3.35926 10.9968 -8.45709 -3.58128 10.4314 -7.64082 -3.45768 9.73684 -8.38663 -4.38521 9.46595 -8.74776 -3.98568 9.40789 -9.69891 -4.28468 8.49673 -10.0534 -3.42832 8.68964 -10.5774 -3.9304 8.76364 -11.5382 -4.88788 8.78093 -11.2201 -5.2239 9.73519 -11.4177 -6.17893 9.43923 -11.5537 -6.00255 9.5609 -10.5418 -6.58128 10.3877 -10.6615 -6.05828 10.8839 -9.96707 -5.14855 10.705 -9.62396 -4.97676 10.5826 -10.5597 -4.47212 10.7957 -11.4218 -3.87246 11.4344 -11.8945 -4.17115 11.9543 -12.7019 -4.55945 11.0248 -12.9768 -5.43075 10.5605 -13.0526 -5.99136 10.8518 -12.3176 -6.58355 10.8837 -11.5214 -7.5595 10.6527 -11.3188 -7.23579 9.70395 -11.4157 -7.36942 9.73835 -10.44 -7.74141 9.68374 -9.52468 -7.78561 9.30742 -8.61714 -7.02795 9.90257 -8.42865 -7.5307 10.7497 -8.49515 -8.23009 10.332 -7.94386 -7.92502 10.741 -7.148 -8.8224 11.1928 -7.30666 -8.92981 10.5177 -6.61952 -8.54058 9.57255 -6.57997 -8.3421 9.15019 -5.70305 -7.63769 8.40928 -5.91253 -7.67456 8.87504 -6.81202 -8.48926 8.60449 -7.25146 -9.09994 9.36603 -7.37517 -9.80505 10.0311 -7.63928 -9.77764 10.4678 -8.55063 -9.83152 9.65675 -9.10794 -10.1016 10.2551 -9.80868 -10.5853 10.9422 -10.3831 -10.0013 10.6862 -11.1743 -10.047 11.5299 -11.5862 -9.09935 11.8939 -11.3745 -8.60599 12.1065 -12.246 -8.74817 11.1658 -12.6504 -9.55737 10.6668 -13.0164 -9.52769 11.2361 -13.8118 -10.3679 11.7337 -14.104 -10.9107 12.362 -13.666 -10.1379 12.7225 -14.1924 -11.0001 12.9842 -14.6521 -10.802 13.3479 -15.593 -10.3177 13.6335 -16.4352 -10.3075 13.2701 -17.3918 -9.30577 13.1588 -17.1409 -8.62053 13.8057 -17.6621 -7.89195 13.955 -17.0089 -7.5903 13.8624 -16.0474 -7.97996 14.7862 -15.8238 -7.46762 15.5407 -15.2879 -6.93009 16.3091 -15.5972 -7.24752 17.2725 -15.8193 -7.84535 18.114 -15.744 -8.81832 17.934 -16.0691 -9.75112 17.6432 -16.3895 -10.3798 16.8611 -16.1703 -10.7649 17.0096 -15.213 -11.2693 17.4792 -14.4558 -10.5392 17.9263 -14.8395 -9.77967 17.3908 -14.4724 -10.0343 16.8941 -13.6641 -10.9257 16.4499 -13.4883 -11.7741 15.881 -13.4694 -11.469 15.1648 -12.9408 -11.2022 14.3444 -13.3204 -11.9981 13.9564 -12.8762 -11.5684 13.7386 -11.9888 -10.7882 13.2865 -11.5902 -10.1997 13.575 -10.7992 -10.0661 14.3244 -11.3931 -9.22491 14.8776 -11.3663 -8.54596 14.9183 -10.6332 -8.60233 15.9071 -10.5789 -8.9268 16.8174 -10.9441 -8.07397 17.3834 -10.9989 -7.99375 17.4729 -12.0146 -7.99724 17.1942 -12.9784 -8.14918 16.3219 -13.4437 -7.84671 17.1141 -14.0508 -8.5959 16.8183 -14.6394 -8.64823 16.0972 -15.4077 -9.48286 15.575 -15.3852 -9.73747 14.7597 -14.7705 -9.25295 15.2857 -13.9637 -9.30261 14.9735 -13.0593 -8.57223 14.4008 -12.7355 -8.52941 13.3995 -12.9339 -8.07124 12.64 -13.3493 -7.54558 12.6824 -12.5528 -6.96393 13.169 -13.2407 -5.96161 12.9301 -13.3957 -5.12407 12.5838 -13.9002 -5.29018 12.517 -14.8868 -5.28793 11.6615 -15.0939 -4.24418 11.583 -14.9953 -3.51386 12.1287 -15.4354 -2.68599 11.5756 -15.2638 -2.77677 10.5592 -15.4833 -1.84928 10.4778 -14.9573 -1.2908 11.2879 -15.3071 -0.828311 10.5328 -15.727 -1.04976 10.0612 -16.5972 -1.28438 9.71185 -17.5674 -1.47065 10.7409 -17.4607 -2.15159 11.2842 -17.0167 -1.58909 12.097 -17.3 -1.07041 12.5946 -17.9757 -1.40124 12.2118 -18.7818 -1.51308 13.031 -19.3027 -0.548325 13.4575 -19.0612 -0.498589 13.4181 -20.0585 --0.08546563 13.0443 -20.8336 -0.90592 13.1584 -21.0872 -1.5457 13.9773 -21.2396 -2.053 13.6163 -22.0314 -2.94469 13.4048 -21.7845 -3.82507 13.5391 -21.4391 -4.6675 13.5757 -20.8088 -5.28976 13.6518 -19.9632 -4.37448 13.8287 -19.7599 -3.47705 13.6734 -19.4767 -3.53866 14.0334 -18.5955 -3.58654 14.6422 -17.7203 -4.34194 15.2529 -17.9563 -4.35289 15.2352 -16.9354 -4.03234 16.1352 -17.222 -4.01188 16.4518 -18.1778 -4.29335 17.3315 -18.6057 -3.85425 17.9268 -19.2735 -3.05045 18.4873 -19.2307 -2.77106 19.4118 -19.582 -2.94538 20.3354 -19.5031 -3.95129 20.3243 -19.5906 -4.58481 21.0101 -19.4539 -4.94679 20.8551 -20.3946 -4.50496 21.0365 -21.3168 -4.2565 20.6759 -22.3048 -4.01741 20.718 -23.2785 -4.76423 20.0858 -23.1 -5.43954 19.7351 -22.3863 -5.92696 20.1675 -23.1338 -5.99117 20.7837 -23.8625 -6.20596 21.5713 -23.2681 -6.5446 21.5381 -22.3289 -6.56435 22.5253 -22.0956 -6.26677 23.4417 -22.1202 -5.31612 23.4815 -22.4739 -4.69017 23.0301 -21.8752 -4.51015 22.5944 -22.7515 -4.60147 23.4507 -23.2148 -4.13097 24.0866 -23.794 -4.16381 25.0505 -23.5322 -4.91348 25.5412 -23.0056 -5.76132 25.4173 -23.4109 -6.6229 25.0838 -23.7543 -7.41578 24.5992 -23.524 -7.82011 23.714 -23.8135 -8.7246 23.3728 -23.9528 -8.59831 23.4553 -24.9985 -8.64676 22.5837 -25.5633 -8.35887 21.8693 -26.2537 -8.87107 22.0803 -27.1551 -9.09536 22.9523 -27.5108 -9.9562 23.4596 -27.2591 -9.83956 23.2209 -26.2944 -10.1607 23.0167 -25.2719 -9.88422 22.0372 -25.0978 -10.8574 21.666 -25.2671 -10.6573 20.7534 -24.916 -10.057 20.1339 -24.6049 -9.46292 19.3335 -24.3423 -9.30309 18.4422 -23.9435 -8.35456 18.5114 -23.5836 -8.20621 17.5116 -23.5926 -7.20986 17.3147 -23.512 -7.43438 16.7089 -22.725 -7.31946 16.0691 -23.4464 -7.89939 15.6615 -22.7273 -7.0066 15.458 -22.2372 -6.37657 14.9095 -22.8809 -7.23451 14.4226 -23.263 -6.37172 13.8994 -23.4023 -6.0981 13.0289 -23.1061 -5.71534 12.0548 -22.9809 -5.92871 11.4389 -22.2783 -5.82385 10.6797 -22.9282 -6.71269 10.5322 -22.5071 -7.70384 10.6801 -22.44 -7.89709 11.5951 -22.1002 -8.48712 12.4175 -22.0246 -9.24817 11.7249 -22.0379 -10.0897 11.5717 -22.4013 -10.8423 11.6425 -23.1309 -11.2173 12.2767 -22.5043 -11.0994 13.2326 -22.0771 -11.9754 13.5017 -21.8751 -12.3051 13.6429 -22.7634 -12.5247 13.668 -23.7787 -11.6207 13.3073 -23.8187 -11.992 13.6182 -24.6634 -12.7494 12.9374 -24.7602 -12.9194 13.0428 -25.7368 -13.4257 13.3713 -26.5496 -12.9321 13.9306 -27.2467 -13.723 14.2891 -27.8044 -14.6737 14.0669 -27.8233 -15.6031 14.3946 -27.6344 -15.2624 15.2568 -27.2553 -14.4436 15.7318 -26.9165 -13.8363 16.5131 -26.9391 -13.547 15.8052 -27.5502 -12.7789 16.3432 -27.8024 -12.266 16.632 -28.5855 -12.1587 17.3011 -27.8774 -13.0983 17.4977 -27.4851 -12.2995 17.4476 -26.8099 -11.7723 18.3075 -26.5215 -12.0036 19.1842 -26.0636 -11.152 19.6419 -25.6712 -10.4282 19.0769 -25.1688 -10.5257 18.2333 -24.6129 -10.719 17.6382 -23.7745 -10.0268 17.0332 -23.4161 -9.75422 16.2915 -24.0969 -10.1127 15.4789 -24.639 -10.2261 16.4171 -25.0867 -10.507 16.5046 -26.0434 -9.49607 16.7618 -26.095 -8.60391 16.7897 -25.6216 -8.39089 17.6024 -26.2816 -8.11573 17.7143 -27.255 -8.46906 17.0114 -27.8981 -8.61437 16.0536 -27.65 -8.87218 15.3196 -27.0138 -9.56094 14.6607 -27.3862 -9.12087 14.6414 -28.3038 -9.83778 15.2996 -28.4904 -8.89309 15.5258 -28.8489 -8.6687 14.9618 -29.7077 -7.84604 14.771 -30.2475 -8.48955 15.1097 -30.8893 -9.41758 14.7286 -30.7101 -8.85631 13.9234 -30.5271 -8.73094 13.5797 -31.4498 -9.08208 14.3495 -32.0321 -8.15684 14.7099 -32.1699 -7.33218 15.2801 -32.2498 -6.86531 16.0683 -32.59 -6.25186 15.4094 -32.1771 -6.19694 14.8124 -31.3885 -5.26713 14.9274 -31.357 -5.49612 14.042 -31.6144 -5.73309 13.5221 -30.8426 -4.77544 13.6122 -30.7904 -5.00053 12.6801 -31.1506 -5.58499 12.0327 -30.6133 -5.56724 12.8178 -30.0181 -6.26415 12.5016 -29.3831 -6.56597 11.6372 -29.0648 -7.06728 10.7659 -28.8874 -7.35521 10.0485 -28.2537 -7.75104 10.8911 -27.9957 -8.11352 11.2205 -27.0836 -8.38116 11.8367 -26.2419 -8.30772 11.2839 -25.432 -7.9699 11.8281 -24.6862 -7.62832 12.5694 -25.3033 -8.28467 13.3328 -25.3644 -8.9469 12.832 -24.7957 -8.53599 13.6648 -24.4811 -7.89569 14.4741 -24.4268 -7.00245 14.287 -24.836 -7.38435 15.1218 -25.1861 -7.94476 14.9936 -26.0176 -7.46389 14.6645 -26.8922 -6.61165 14.7375 -26.438 -5.61521 14.9305 -26.3091 -5.43048 14.7961 -25.3318 -4.74577 14.5239 -24.6567 -4.28644 14.6483 -23.7066 -4.4439 15.5932 -23.8665 -3.57722 15.2685 -24.2972 -2.95063 16.0257 -24.044 -1.96792 15.5847 -24.0343 -2.27712 15.7473 -23.0651 -2.4841 14.9922 -22.4372 -1.70225 15.1233 -21.875 -1.07691 15.0535 -21.0192 -0.09644807 15.3096 -21.0794 --0.733231 15.6413 -21.4898 --0.720415 15.1305 -22.3868 --1.13715 14.3067 -22.5707 --1.82767 13.5649 -22.6914 --1.33674 12.8586 -22.0684 --1.41134 12.2838 -21.2633 --2.1093 13.0274 -21.2717 --2.81425 12.257 -21.3232 --2.21706 11.5358 -20.9728 --2.86553 10.7144 -20.7569 --2.57811 9.89991 -21.2527 --2.02811 9.16619 -21.6167 --1.57861 8.52641 -22.2349 --1.39725 7.62037 -22.0322 --1.66046 7.22913 -22.8057 --1.26139 6.43844 -22.2386 --0.562543 6.37902 -21.5833 -0.202175 5.73179 -21.4508 -0.596481 5.84785 -22.3437 -0.253638 4.93769 -22.3335 --0.322354 4.74537 -23.1366 --0.668785 5.59046 -23.5397 --0.864057 5.85892 -24.4913 --0.847647 6.79761 -24.1304 --0.02430513 7.2697 -24.4141 -0.321397 7.22273 -25.3252 -0.274638 8.14565 -25.1189 -0.498555 9.15905 -25.0549 -0.06200237 8.88748 -24.1675 --0.119745 9.42912 -23.3893 -0.586874 9.95161 -22.9754 -1.44577 9.47078 -23.2085 -1.73965 8.62523 -23.6555 -1.266 8.20547 -24.4473 -1.45464 8.12637 -25.4299 -2.37393 8.01676 -24.9298 -2.93928 8.14052 -25.8021 -3.39689 9.01908 -25.5389 -4.41748 9.32078 -25.4499 -4.1681 10.0953 -25.8541 -3.98808 9.907 -26.8871 -4.96716 9.80165 -26.6031 -5.5036 10.3868 -25.9266 -5.91669 9.94512 -25.1816 -6.3735 9.25208 -24.6557 -5.69326 8.56234 -24.9 -4.72339 8.16983 -25.1234 -4.68593 8.8911 -24.4501 -3.85962 8.91633 -23.8216 -4.06727 8.28685 -23.0469 -4.16359 7.81281 -22.1381 -3.69914 7.08742 -21.5805 -2.94419 7.81493 -21.5168 -3.24435 8.74416 -21.9039 -2.6651 9.4043 -21.4385 -3.38777 10.0708 -21.5655 -2.9469 10.1818 -22.49 -3.17354 11.1537 -22.7959 -2.6618 11.6558 -22.1693 -2.40057 12.5706 -22.4076 -2.36448 12.6183 -23.4222 -3.14115 12.7003 -24.1049 -2.547 13.0741 -24.8587 -2.22456 13.217 -25.8025 -2.9689 13.8823 -25.6261 -2.77274 13.8094 -26.5774 -2.27817 13.4654 -27.3234 -1.77934 14.2602 -27.5964 -1.23405 14.8133 -26.9392 -0.496968 14.4879 -26.4377 --0.363298 14.5724 -26.9386 --0.512952 14.2118 -25.9421 --0.464064 13.3102 -26.26 --0.275882 13.205 -27.2543 --0.474141 13.3016 -28.1787 --0.666924 12.4098 -28.6512 --0.251921 12.0203 -29.4561 -0.457849 12.3226 -30.017 -1.1033 12.9191 -29.4608 -1.47471 13.2516 -28.5365 -1.07146 12.3524 -28.3201 -0.862399 11.5738 -27.7316 -1.57227 11.1073 -28.1445 -1.38506 10.1181 -28.5049 -0.456869 10.3102 -28.8431 --0.180783 10.4964 -29.5699 --1.04975 10.8413 -29.8611 --1.20452 9.89283 -29.628 --0.610685 9.34939 -28.9545 --1.2939 8.60294 -29.0802 --1.58257 7.62711 -29.3108 --2.11389 6.80211 -29.298 --1.73863 6.40596 -28.5621 --1.08752 6.49498 -27.7211 --0.638398 6.99597 -28.4876 -0.139514 7.00357 -27.8758 --0.182316 6.98504 -26.9746 --0.504715 7.37143 -26.1426 --1.54012 7.38314 -26.1947 --1.27205 6.60897 -25.6089 --1.96689 5.92514 -25.8999 --2.92518 5.9955 -26.2474 --2.51807 5.15759 -26.7189 --1.69496 4.92089 -26.237 --0.75054 5.20475 -26.1479 --0.04206013 5.79252 -26.5827 -0.486676 5.34271 -27.3562 -0.457965 4.55144 -26.7366 -1.26019 4.32844 -26.1072 -1.5751 5.21144 -25.7236 -2.33333 4.59717 -25.6174 -3.08038 4.17469 -25.0865 -2.60192 3.26019 -25.1243 -1.80879 3.87596 -24.8281 -2.28052 4.14247 -23.9347 -1.44241 3.63445 -23.6134 -1.70121 2.97154 -24.2892 -1.57373 1.98864 -24.5021 -1.49176 1.32533 -23.7612 -1.87967 2.04174 -23.172 -1.10915 2.58719 -23.4601 -0.660191 2.48196 -24.2808 -0.260046 2.06013 -25.0487 -0.681871 1.19137 -24.8379 -0.690071 0.2308509 -24.6167 --0.295743 0.06971143 -24.7824 --1.02188 -0.5675341 -24.854 --1.89648 -0.3650211 -24.3588 --1.45275 -0.1866831 -23.4678 --2.32084 0.07638903 -23.0907 --3.04749 0.6637529 -23.4406 --2.83756 0.8626429 -24.3293 --2.52692 0.4994849 -25.1703 --2.11826 1.2465 -25.84 --2.66226 1.32804 -26.7376 --1.62177 1.50977 -26.8275 --2.06532 1.87099 -27.5785 --2.65389 2.62856 -27.9507 --3.17346 3.31774 -27.4493 --2.70659 3.30593 -26.6187 --1.75585 3.68524 -26.5196 --1.48473 3.89647 -27.4023 --1.50865 3.54234 -28.3315 --0.83841 4.2299 -28.1574 --0.195271 3.52685 -28.333 --0.347874 3.3257 -27.3521 -0.03752477 2.46241 -26.9985 --0.355533 2.89389 -26.1709 --0.541212 1.96064 -25.8916 --0.627705 1.06694 -26.297 -0.336015 1.00327 -26.1882 -0.483003 0.09598443 -26.6128 -0.953445 -0.3320401 -25.8554 -0.880512 -1.30013 -25.9608 -1.69026 -1.84558 -26.386 -2.1436 -1.3634 -27.1329 -2.58451 -0.4721361 -27.1932 -1.94559 0.2900209 -27.4331 -2.11676 0.2778369 -26.4582 -2.17265 1.10497 -25.8207 -2.41515 1.29299 -24.7918 -3.26399 1.63506 -25.2027 -4.04534 1.32381 -24.5676 -4.50759 1.75062 -25.3541 -5.45263 2.13623 -25.2163 -5.02143 1.77245 -24.4146 -4.54651 2.32093 -23.7683 -3.64779 2.27721 -23.2838 -3.30195 1.29669 -23.3682 -2.88554 1.62947 -22.5125 -2.39212 2.14777 -21.9007 -3.23506 1.79184 -21.5294 -3.96825 2.23368 -21.8808 -4.6935 2.77618 -21.4558 -3.85267 3.29046 -21.7327 -3.62423 4.11607 -21.181 -4.10069 4.48167 -21.8825 -4.02574 5.44243 -22.0872 -5.02479 5.4745 -21.8984 -5.06615 5.56161 -22.8633 -5.50404 5.72501 -23.7668 -5.19181 5.93726 -24.7095 -4.85967 6.73875 -25.2497 -5.44458 6.93111 -26.0508 -4.78267 7.50633 -26.5919 -5.39195 7.70489 -27.3971 -6.30512 8.07784 -27.4475 -6.41118 7.81229 -26.42 -7.42512 7.70375 -26.4825 -7.51997 7.00883 -27.1491 -6.50293 6.93954 -27.2773 -5.53186 6.67179 -27.3194 -4.61153 6.20233 -27.4077 -3.70473 6.46937 -27.4582 -3.61698 7.32764 -28.0168 -2.64637 7.34907 -28.0805 -3.15201 7.4357 -28.9259 -2.56851 8.11354 -29.2642 -2.74158 8.22069 -30.2226 -2.96909 9.12645 -30.6927 -2.12471 9.22052 -30.282 -2.6632 10.075 -30.4533 -1.75169 10.1768 -30.7839 -1.54752 10.3676 -31.7986 -1.41242 11.3029 -32.177 -1.26459 11.8236 -32.9821 -0.34625 11.3633 -33.2473 -0.79724 11.0696 -34.032 -1.16116 11.4593 -34.9463 -1.17338 10.495 -35.139 -1.15969 9.65741 -35.7826 -2.08266 9.23938 -35.9002 -1.39078 8.54525 -35.7083 -0.727717 8.12311 -36.4127 -1.03108 7.51203 -35.6294 -1.30356 7.68455 -34.6568 -0.526146 7.0338 -34.7225 --0.106267 7.01043 -35.5228 --1.01403 6.65131 -35.6196 --1.87125 6.05959 -35.2991 --2.75286 5.89026 -35.7365 --2.57152 5.10837 -36.325 --2.95822 5.73858 -36.9589 --2.70093 4.70501 -37.1881 --2.50787 3.90194 -37.6649 --1.73026 3.29898 -37.6995 --1.48602 2.3891 -37.4237 --1.11411 2.03336 -38.2725 --1.53538 1.33428 -37.678 --0.758705 0.7834149 -37.8693 --0.883573 -0.1796411 -37.6088 --0.822324 -0.9170261 -36.9048 --0.974774 -1.21884 -35.9834 --1.60022 -0.4586911 -35.8389 --2.15423 -0.01821237 -35.1277 --2.12328 0.6581569 -34.3711 --3.16219 0.4695209 -34.1581 --2.90418 0.7912099 -33.2611 --3.12009 0.9217569 -32.2637 --3.09079 0.3767469 -31.3868 --3.40773 -0.5882951 -31.3802 --3.93796 -1.17872 -30.8289 --4.27653 -2.09142 -31.105 --3.46767 -2.3701 -31.6403 --2.5374 -1.99335 -31.9047 --2.69282 -1.17938 -32.5982 --2.06036 -0.5040521 -32.1974 --2.25199 -0.9130841 -31.3756 --1.95468 -0.9117171 -30.4306 --1.25861 -0.8059151 -29.6381 --0.884026 -0.1383871 -30.1998 --0.829636 0.8717129 -30.3735 --0.683854 1.55241 -29.711 --0.89942 2.42393 -29.3075 --0.660548 3.18659 -30.0011 --1.03523 3.74571 -30.8375 --1.81472 4.47271 -30.8498 --2.43476 3.69744 -31.0359 --3.33622 3.99324 -31.195 --2.99377 4.06997 -30.1796 --3.2984 5.00024 -30.2549 --3.12683 5.50868 -31.0984 --3.94652 6.10862 -30.9631 --4.57055 6.29754 -31.645 --4.24199 6.47066 -32.6092 --3.81558 5.91432 -33.3063 --3.36321 5.1061 -33.608 --2.46619 4.69947 -33.4626 --2.41413 4.58468 -34.4666 --1.93465 4.30442 -35.3095 --0.98336 4.15961 -34.9843 --0.06264113 4.40953 -34.6059 -0.604476 5.07033 -34.1369 -1.17856 4.64837 -33.4499 -1.35327 5.16973 -32.6481 -1.27782 4.57482 -31.8517 -1.68134 3.72528 -32.282 -2.50222 3.98682 -32.8362 -3.15798 3.22812 -32.8886 -3.85244 2.5266 -32.7983 -4.70164 2.68842 -33.0493 -5.61528 2.14801 -32.8711 -5.13755 1.60358 -33.6062 -4.84087 0.6499299 -33.7255 -3.86525 0.8590189 -33.5494 -3.78329 0.1748419 -32.9641 -3.47829 -0.5544681 -32.3202 -2.4846 -0.6331381 -32.3642 -2.47783 0.2608479 -32.0498 -3.21521 -0.01617147 -31.4217 -2.64331 -0.8255491 -31.0781 -3.26743 -0.6183491 -30.3185 -3.28219 -1.54696 -29.8601 -3.39081 -2.21722 -30.6384 -2.81375 -2.88647 -31.1132 -2.97762 -3.80137 -31.4792 -2.9151 -4.29679 -30.5622 -3.51634 -5.05018 -30.1898 -4.09451 -5.73684 -30.6425 -4.59109 -5.31731 -31.3582 -5.12317 -4.78977 -32.0186 -5.85032 -4.17073 -32.4552 -6.44168 -3.66102 -31.7853 -7.06181 -3.99714 -31.0713 -7.36353 -4.62473 -30.4018 -6.48066 -4.50012 -29.8791 -5.80303 -3.87234 -30.3481 -5.02893 -3.29468 -30.0103 -4.20107 -2.81206 -30.3194 -4.45602 -1.86615 -30.5768 -5.31821 -1.77449 -30.0135 -6.01144 -2.00241 -29.4308 -6.89167 -1.84161 -28.9878 -6.51989 -2.72947 -28.6871 -5.46667 -2.85478 -28.7089 -4.45556 -2.90291 -28.984 -3.85481 -2.99724 -28.2643 -3.66499 -3.86054 -27.8495 -2.82595 -4.34658 -27.6786 -2.4863 -3.93625 -26.7791 -2.21836 -3.22864 -26.1083 -1.40158 -3.06909 -25.6212 -0.903 -3.73141 -25.1079 -1.22634 -4.60132 -24.8272 -0.653023 -5.44234 -24.6618 --0.160986 -4.8231 -24.7918 --0.269395 -5.6949 -25.3363 -0.05704117 -6.58186 -25.4477 --0.159136 -6.49993 -24.4095 --0.857729 -6.10781 -23.8237 --1.15283 -5.23618 -23.3877 --0.780518 -5.38756 -22.4579 --1.70578 -5.38417 -22.2105 --1.9488 -4.50747 -22.5537 --2.91028 -4.63027 -22.5912 --3.01728 -4.88446 -21.6688 --2.75684 -5.3687 -20.8015 --2.54435 -5.81506 -21.6175 --1.89145 -6.5447 -21.591 --2.08829 -6.66567 -20.5803 --1.81574 -5.79628 -20.0219 --1.82102 -5.42378 -19.0604 --1.2689 -5.60858 -18.1634 --0.770561 -6.02679 -18.8785 --0.289029 -5.60646 -19.6353 -0.514337 -4.90788 -19.4129 -0.37276 -5.39792 -18.5328 -0.66816 -6.10188 -19.1778 -0.272598 -6.73431 -19.8238 --0.719039 -6.76961 -19.6878 --0.897399 -7.4579 -18.9959 --1.00272 -7.59598 -18.0128 --1.27954 -6.95171 -17.3999 --2.20022 -7.0167 -17.3897 --3.05787 -7.07177 -16.8432 --4.04502 -7.00159 -17.1699 --4.26571 -7.04744 -18.1258 --4.96733 -7.17055 -18.8142 --5.20161 -6.17335 -18.8211 --5.55296 -5.57061 -18.1452 --6.4346 -5.43705 -17.7595 --7.2455 -5.06905 -17.1775 --8.25983 -5.21312 -17.1249 --9.03118 -5.88105 -17.3461 --9.92562 -6.2324 -17.1682 --9.35198 -6.40303 -16.2836 --8.74679 -7.15155 -16.075 --7.94706 -7.15133 -15.5283 --6.96755 -7.36058 -15.4116 --6.58298 -6.44889 -15.5987 --6.76711 -6.66821 -14.6172 --7.60109 -6.641 -14.0067 --8.17761 -7.08727 -13.3328 --9.17093 -7.3539 -13.2646 --8.78032 -7.68504 -12.4857 --8.7577 -8.02221 -11.5458 --8.4713 -8.85108 -11.0294 --7.67461 -8.32841 -11.0302 --6.81236 -8.10652 -10.606 --6.25315 -7.34857 -10.2678 --5.99834 -6.97755 -11.136 --5.1091 -6.70698 -10.6663 --4.74698 -5.88905 -10.2017 --5.7435 -5.98781 -10.024 --5.2765 -6.44102 -9.26599 --5.7007 -6.49176 -8.38853 --6.42151 -5.83784 -8.39353 --5.98722 -5.82112 -7.52585 --5.87863 -6.65511 -7.06368 --6.86685 -6.76417 -7.33194 --6.26816 -7.50572 -7.00415 --7.18796 -7.74251 -6.57548 --7.73215 -8.60509 -6.53565 --8.01664 -9.53586 -6.81602 --7.53957 -9.88271 -7.62568 --6.68011 -9.82035 -7.14076 --6.82024 -9.29116 -6.25729 --7.03435 -9.7054 -5.36304 --6.82091 -10.2635 -4.52672 --6.64088 -11.1311 -4.18535 --6.48321 -11.7165 -4.87833 --7.41785 -11.6747 -5.31418 --7.83566 -11.0405 -5.98547 --8.80846 -11.4019 -5.9946 --9.27926 -11.4143 -6.84121 --9.62977 -11.2751 -7.76069 --10.0557 -11.6439 -8.56332 --10.5801 -11.2016 -9.29201 --9.8284 -10.4166 -9.53113 --9.68215 -10.8775 -10.4249 --10.0812 -11.7485 -10.7798 --10.9014 -12.124 -11.2353 --11.587 -11.459 -11.5422 --11.8842 -10.994 -12.3906 --11.2234 -11.5369 -12.9297 --10.4373 -12.0629 -13.4255 --10.568 -12.9252 -13.8908 --11.5093 -13.127 -13.8456 --12.5063 -13.1643 -14.1682 --12.7425 -12.6147 -13.4057 --11.9775 -12.7554 -12.7791 --12.5311 -11.9711 -12.5864 --12.9103 -11.2719 -11.9766 --13.5135 -11.1742 -11.1505 --12.7162 -11.3206 -10.5567 --12.3401 -12.1035 -10.1921 --11.8114 -12.5997 -9.52676 --11.413 -12.3667 -8.58639 --10.846 -12.2792 -9.42792 --10.8093 -13.2543 -9.12467 --10.0139 -13.3819 -9.71126 --9.38352 -13.0974 -8.95445 --8.43542 -13.0917 -8.98679 --8.46285 -12.1279 -8.95405 --9.03255 -12.0588 -8.1056 --8.38626 -11.9371 -7.25147 --8.95539 -12.7368 -7.20993 --9.12075 -13.3201 -7.98069 --9.60325 -13.4696 -7.16509 --9.55828 -14.4638 -7.09961 --8.84383 -15.1757 -6.8234 --8.96632 -16.136 -7.13759 --8.7145 -16.9587 -6.55084 --8.91511 -17.6258 -7.22367 --9.81447 -17.7911 -6.95577 --9.25484 -17.907 -6.17398 --10.014 -17.3553 -5.85668 --9.4338 -17.7684 -5.15659 --8.78124 -17.1607 -5.65917 --8.22721 -17.7454 -6.22189 --8.57182 -18.4332 -6.80508 --9.28467 -19.053 -6.56481 --8.60331 -19.5335 -7.04452 --7.9093 -20.2129 -6.76357 --7.41839 -19.3071 -6.57949 --7.17009 -18.7285 -5.8927 --6.35607 -18.9743 -5.38562 --6.54576 -19.7957 -4.79303 --7.25113 -20.3894 -4.47644 --7.52097 -19.5505 -4.16821 --6.7404 -19.4954 -3.44653 --5.92366 -20.136 -3.57317 --5.3195 -20.91 -3.80607 --4.77062 -20.9206 -4.55894 --3.88546 -21.1958 -4.86825 --4.32866 -20.6791 -5.66162 --4.48118 -19.7284 -5.5693 --4.60414 -19.4479 -4.56017 --5.28613 -18.7705 -4.16727 --5.38213 -19.0076 -3.15887 --5.0608 -18.7655 -2.2717 --4.75738 -18.066 -1.74256 --3.7727 -17.9464 -1.76098 --4.20641 -17.5291 -2.58044 --3.68721 -16.8005 -3.0234 --4.59659 -16.7904 -3.46188 --4.84089 -15.9837 -2.92204 --5.18732 -15.3723 -2.15002 --6.05217 -15.747 -2.14288 --6.84913 -16.2142 -1.69765 --7.02667 -15.4538 -2.31797 --7.63639 -15.1428 -2.98328 --7.35454 -16.029 -3.31322 --7.37949 -16.0976 -4.31404 --6.58075 -16.5676 -4.12009 --6.09184 -16.0045 -3.61716 --5.37915 -15.9687 -4.24186 --5.84387 -15.1287 -4.26464 --5.18177 -14.8722 -3.59869 --4.74039 -15.1568 -4.48305 --5.21582 -14.2601 -4.4001 --4.76843 -13.4053 -4.61087 --4.34539 -13.8743 -5.40542 --3.90371 -13.3536 -6.03698 --4.91741 -13.2406 -5.95675 --5.10467 -12.2751 -5.87934 --4.88368 -11.3748 -5.44635 --5.64655 -11.3383 -6.00722 --5.72654 -11.0168 -6.96623 --5.71261 -11.6248 -7.86676 --6.32923 -12.0919 -7.3103 --7.29097 -11.9572 -7.37802 --7.13488 -11.086 -7.81401 --6.56625 -10.319 -8.0394 --5.88362 -9.54781 -8.00801 --5.63742 -8.58983 -8.22042 --5.74823 -7.59259 -8.41535 --6.55913 -7.06421 -8.59 --6.82301 -7.97743 -8.85324 --6.60737 -8.88128 -9.2544 --7.38345 -9.39825 -9.4135 --7.94946 -10.1666 -9.88361 --7.39643 -10.867 -10.3702 --6.51568 -10.7891 -9.99249 --6.75633 -10.8229 -8.95899 --7.46417 -11.5089 -9.06017 --7.65487 -12.1342 -9.73089 --6.94194 -12.8154 -9.70476 --6.14181 -12.2851 -9.91887 --6.20778 -12.0358 -10.9246 --6.16299 -12.9827 -10.6618 --5.53175 -13.5799 -11.028 --4.88386 -14.4258 -11.0248 --5.45858 -14.4985 -11.8896 --5.91925 -15.3015 -12.2293 --5.22182 -15.9048 -12.5808 --5.34547 -16.6911 -13.236 --4.71358 -17.3129 -13.6918 --4.95197 -18.1281 -13.179 --5.61604 -18.7952 -12.9668 --6.29673 -18.3386 -12.5142 --6.95482 -18.9292 -12.2277 --7.30913 -19.7129 -12.7011 --8.05621 -20.1316 -13.2502 --8.65554 -19.3908 -13.421 --9.01887 -18.9328 -14.2019 --8.74727 -18.4263 -15.0468 --8.58135 -18.9197 -15.909 --7.64116 -18.6417 -16.0561 --7.39036 -17.6663 -16.1674 --7.03864 -16.7151 -16.0973 --7.64144 -16.6223 -15.2877 --6.96477 -16.54 -14.5494 --6.3318 -16.0761 -15.105 --5.71842 -15.4184 -15.56 --5.37442 -15.4341 -16.5456 --4.49626 -15.0227 -16.8982 --3.46307 -14.7782 -16.8057 --3.19329 -15.5299 -17.4027 --3.87594 -15.8643 -17.9897 --3.50012 -16.4888 -18.5835 --2.48163 -16.4498 -18.6951 --2.11284 -16.8789 -17.8485 --1.94189 -17.8685 -17.8858 --1.30994 -18.4443 -18.3398 --1.71892 -19.3166 -18.5465 --1.39523 -20.0478 -19.2904 --1.18377 -19.8349 -20.1737 --0.31773 -20.3309 -20.1356 --0.583887 -21.2562 -20.2585 --1.25095 -21.4576 -20.9912 --1.77466 -21.5487 -21.8716 --1.91482 -22.5126 -21.5652 --1.79049 -23.257 -20.8517 --1.15124 -22.6483 -20.4854 --1.96429 -22.4031 -19.8928 --1.17326 -22.0502 -19.424 --1.83103 -21.3803 -19.1909 --1.03728 -21.3587 -18.5792 --0.166861 -20.8752 -18.563 --0.37446 -20.6957 -17.5446 --1.18211 -20.2873 -17.1243 --1.10125 -19.8708 -16.1766 --1.6059 -19.6853 -15.3401 --1.92277 -19.1123 -14.5568 --1.92933 -18.8979 -13.5844 --2.01678 -17.9042 -13.3904 --2.83454 -18.389 -13.1796 --3.55845 -17.8541 -12.8531 --2.79447 -17.248 -13.0343 --2.91023 -16.2922 -12.828 --2.1594 -15.8966 -13.3527 --2.22603 -16.0631 -14.3293 --3.08597 -16.5142 -14.2251 --3.44511 -17.031 -14.9733 --3.27496 -17.9839 -15.4448 --2.78556 -18.0459 -14.5659 --1.84024 -18.0564 -14.9223 --1.37365 -17.3116 -15.3626 --1.52989 -16.7351 -16.2129 --1.06767 -17.5605 -16.616 --0.527187 -17.3444 -15.8241 --0.001998175 -16.5652 -15.488 -0.465988 -15.9455 -14.7871 -1.25102 -16.494 -15.075 -1.91999 -15.7924 -15.2334 -1.40966 -14.9108 -15.3083 -0.951005 -14.7266 -16.157 -1.19088 -15.6636 -16.5074 -1.74868 -14.8809 -16.7763 -2.07758 -15.3538 -17.6859 -2.62625 -14.6043 -18.0217 -2.98917 -14.8692 -18.9472 -3.31091 -15.5133 -19.697 -2.84453 -16.4013 -19.4922 -2.37459 -16.9138 -18.7919 -1.99256 -17.8758 -18.8293 -1.82265 -18.6755 -18.1602 -2.11543 -19.3264 -17.4844 -1.47852 -20.0955 -17.6318 -0.479087 -20.1434 -17.5933 -0.373331 -19.872 -16.6465 -0.756075 -19.8733 -15.7395 -1.48508 -19.3769 -16.1264 -2.47173 -19.0874 -16.3563 -3.20385 -18.5488 -15.9049 -3.35352 -18.3777 -14.9527 -4.10918 -17.7602 -14.6406 -5.1423 -17.5223 -14.4372 -5.9756 -17.7318 -14.9127 -5.71317 -18.1121 -15.7833 -5.23635 -17.2022 -15.6973 -4.41117 -17.6366 -16.0588 -4.50462 -18.5182 -16.6133 -3.73008 -18.3708 -17.1224 -4.21243 -18.2857 -18.0225 -4.58059 -19.0808 -18.5485 -4.10385 -18.5716 -19.253 -4.73184 -18.5737 -20.0558 -3.71626 -18.4188 -20.1508 -3.74715 -18.2395 -21.1181 -4.2229 -17.4542 -21.3906 -4.89473 -16.9971 -21.9136 -4.37399 -17.1372 -22.7552 -4.18208 -16.1531 -22.937 -3.31202 -16.294 -22.3387 -3.10328 -15.7276 -21.5823 -2.24796 -15.8643 -21.0515 -1.36023 -16.2356 -21.2358 -1.51942 -16.953 -21.8156 -0.894081 -17.8198 -21.5428 -1.38981 -18.443 -20.8275 -0.480549 -18.4035 -20.6661 --0.291023 -18.0314 -20.0729 --1.03756 -17.2966 -19.9607 --1.16107 -16.9806 -20.9383 --1.27512 -17.7144 -21.5536 --1.22166 -17.1441 -22.3628 --1.62164 -17.1525 -23.3287 --1.31036 -18.0593 -23.1896 --1.40262 -18.857 -22.591 --1.13995 -19.8142 -22.5239 --1.10531 -20.0062 -21.5197 --2.01263 -20.2981 -21.629 --2.4962 -19.3803 -21.7495 --3.53151 -19.4042 -21.6333 --4.33487 -18.9995 -21.2736 --5.25782 -18.6816 -21.0622 --5.29539 -17.8558 -20.5454 --6.18576 -17.305 -20.5554 --7.02772 -16.9101 -20.2624 --7.43195 -16.8439 -19.334 --7.99779 -16.0781 -18.9241 --8.90816 -16.543 -18.8383 --9.50165 -15.7784 -18.6664 --9.68402 -15.2267 -19.4932 --9.62593 -14.5504 -18.7914 --10.5185 -14.38 -18.3551 --10.9265 -13.5132 -18.2129 --9.98827 -13.3672 -17.8559 --9.02185 -13.3177 -17.9496 --8.77644 -13.7728 -17.1621 --8.02922 -14.3628 -17.0843 --7.25915 -13.9713 -17.6148 --7.34666 -13.0061 -17.8845 --7.18646 -12.3175 -18.5682 --6.30362 -12.3905 -18.0863 --6.26031 -12.6911 -17.1625 --5.96763 -13.4043 -17.8587 --5.11262 -13.3507 -18.2773 --4.41598 -14.0544 -18.5069 --5.10981 -14.6233 -17.9413 --5.47283 -15.5822 -18.2513 --5.76654 -16.542 -18.2694 --6.58185 -16.0525 -17.9552 --7.04224 -16.1026 -17.0989 --7.57988 -15.6697 -17.752 --8.41014 -16.1667 -17.6425 --8.27888 -17.1986 -17.6042 --9.01221 -17.7788 -17.9758 --9.28526 -18.7399 -17.8767 --9.36627 -18.9748 -18.8077 --9.05228 -18.2773 -19.5348 --9.89642 -17.7558 -19.5695 --9.5595 -17.0756 -20.2432 --9.20952 -16.4531 -20.9721 --8.71295 -15.6292 -20.8232 --9.67262 -15.4805 -20.9429 --10.2808 -14.8435 -21.3962 --9.59627 -14.1157 -21.2396 --9.49729 -13.2828 -20.6764 --8.77081 -12.6182 -20.9275 --8.03602 -13.0274 -21.4857 --7.96617 -13.933 -21.9882 --7.11028 -14.3045 -21.5513 --6.71808 -14.9945 -22.2176 --5.82272 -15.391 -22.0201 --5.69831 -15.2443 -22.9725 --5.05669 -14.9385 -23.6846 --4.79051 -15.7448 -23.093 --5.32918 -16.3177 -23.7688 --4.85978 -17.0974 -24.0967 --4.31805 -16.9881 -23.2805 --4.44804 -17.96 -23.5442 --4.88045 -18.7846 -23.9714 --4.55133 -19.6583 -23.8669 --3.81615 -19.8029 -23.2569 --3.84893 -20.6676 -22.9203 --3.30991 -21.0049 -22.1485 --3.41994 -21.1308 -21.1266 --3.45475 -21.0088 -20.112 --3.50698 -21.6974 -19.36 --2.88585 -22.1683 -18.7736 --2.83858 -22.7221 -17.9428 --3.26183 -23.4135 -18.5149 --3.81697 -24.2248 -18.2344 --3.11303 -23.9633 -17.5189 --2.73698 -24.8862 -17.3376 --1.70839 -25.0716 -17.3682 --1.26422 -24.3141 -17.9183 --1.89316 -23.9871 -17.2551 --1.91111 -23.3887 -16.5154 --2.27023 -22.4243 -16.3525 --1.98407 -22.3848 -15.3532 --1.9483 -21.3536 -15.4104 --2.76289 -21.7665 -14.8882 --2.47492 -20.9622 -14.3492 --3.37066 -20.4644 -14.3942 --3.65747 -19.938 -15.1782 --3.49428 -20.8626 -15.5975 --4.40961 -20.4881 -15.814 --4.48187 -21.4466 -15.9984 --5.40005 -21.3629 -16.3978 --6.14535 -21.7239 -15.8194 --6.39709 -22.6343 -16.2714 --6.63819 -23.2948 -15.6572 --6.72762 -24.2581 -15.8514 --7.62197 -24.1376 -15.4495 --7.42866 -24.5026 -14.5656 --7.69757 -25.442 -14.4721 --7.35526 -25.9669 -15.1326 --7.44411 -25.6473 -16.1025 --8.31662 -25.9073 -16.2933 --8.42397 -25.188 -17.0514 --7.55874 -25.3687 -17.5523 --6.77936 -25.8848 -17.7372 --6.83785 -26.5119 -18.542 --6.69998 -27.5215 -18.6313 --5.8416 -27.9807 -18.303 --5.19131 -28.6071 -18.7206 --4.46692 -28.0437 -18.9771 --5.2603 -27.6012 -19.2941 --4.6408 -27.3682 -20.0192 --4.21756 -26.4401 -20.0335 --4.74521 -25.7712 -19.5611 --4.93755 -25.099 -20.3559 --5.67226 -24.4395 -20.5325 --5.10075 -23.7716 -21.07 --6.02524 -23.4204 -21.2635 --6.38476 -22.5491 -20.9765 --6.29635 -22.3031 -19.9583 --6.83717 -22.1193 -19.1468 --7.41536 -21.4663 -18.6909 --7.14356 -20.9402 -19.4576 --6.20877 -20.7511 -19.7504 --5.45739 -20.7093 -19.1132 --4.60196 -20.2546 -19.4183 --4.91505 -19.3085 -19.2299 --5.59638 -19.1121 -18.5424 --6.21022 -18.4915 -18.0275 --5.65175 -17.6657 -18.0286 --5.45 -17.3813 -18.8819 --4.95153 -17.1244 -19.6846 --4.56715 -18.0854 -19.7491 --3.81521 -17.5001 -19.5181 --3.48371 -16.557 -19.5904 --2.52646 -16.3164 -19.8244 --2.78024 -15.3438 -20.0024 --1.99268 -14.7357 -19.775 --2.08163 -13.9206 -20.3811 --2.44668 -13.0491 -20.7612 --3.34904 -12.6396 -20.9325 --4.30265 -12.4518 -20.983 --4.44466 -11.7526 -20.2891 --4.90454 -11.0723 -19.713 --4.10909 -10.5215 -19.5993 --3.45822 -10.2479 -18.9088 --4.14851 -10.1545 -18.2028 --3.51174 -10.0192 -17.4358 --2.91964 -10.4058 -16.7487 --2.96628 -11.3527 -16.6183 --2.6278 -11.9476 -15.9037 --2.56235 -12.8289 -15.6282 --2.83054 -13.7289 -16.1225 --3.72549 -13.831 -15.5473 --4.30459 -13.8137 -14.7657 --4.86854 -14.3123 -14.1642 --5.76548 -14.8244 -14.0735 --6.1973 -15.6776 -14.045 --6.74584 -16.0216 -13.2243 --7.4979 -16.492 -12.7999 --7.47598 -16.0919 -11.8699 --7.0749 -15.1447 -11.7626 --6.86287 -15.2672 -10.8053 --6.02598 -14.9851 -11.1065 --5.87957 -15.9189 -10.6827 --6.04377 -16.6821 -10.025 --5.43878 -17.4583 -9.97095 --4.44818 -17.6035 -10.2133 --4.37283 -18.4595 -9.6067 --4.693 -18.7788 -8.70555 --3.68378 -18.6958 -8.64317 --3.04711 -19.4757 -8.44256 --3.31194 -20.3809 -8.15616 --3.28882 -21.2223 -7.67718 --4.21184 -21.0108 -7.3489 --4.78083 -20.1944 -7.25538 --5.17325 -19.4504 -6.72358 --5.26011 -18.4424 -6.57369 --4.78684 -18.3239 -5.70827 --4.51483 -17.4442 -6.18012 --4.15318 -16.7628 -5.5012 --4.21917 -16.1072 -4.87299 --3.74212 -15.6953 -5.62571 --4.3154 -15.2991 -6.30684 --5.0388 -15.3928 -6.98889 --4.3172 -15.3061 -7.65888 --4.64553 -15.8369 -8.50042 --3.78094 -15.9708 -9.04894 --4.03185 -15.0054 -9.2842 --3.34791 -14.2324 -9.2148 --2.74216 -13.4363 -9.5755 --2.26551 -13.0171 -8.72442 --2.28615 -12.3778 -9.48354 --1.46521 -12.4214 -8.90344 --1.13865 -11.5303 -8.6658 --0.562055 -11.4261 -7.87044 --0.465897 -10.8956 -7.08426 --1.04682 -10.5383 -6.46683 --1.48769 -10.168 -7.24678 --2.22638 -9.80931 -6.7286 --2.68035 -9.12281 -7.27984 --3.05932 -8.36928 -7.88992 --2.41224 -8.72277 -8.51117 --2.5887 -8.84828 -9.46352 --1.69787 -9.26633 -9.55887 --2.18797 -10.0778 -9.27299 --2.54116 -10.7042 -9.94804 --3.19873 -11.442 -9.80253 --4.08378 -11.1231 -10.2124 --3.42772 -10.8231 -10.9083 --2.55187 -10.6698 -11.3388 --1.87961 -9.95989 -11.2641 --2.6904 -9.77126 -11.8494 --2.75874 -8.7473 -11.7549 --2.18435 -8.94594 -11.0583 --2.25885 -8.13065 -10.5967 --2.53382 -7.4814 -9.94766 --2.42563 -6.53259 -9.52409 --1.95885 -5.97831 -10.1582 --2.82191 -5.62549 -10.4337 --3.58936 -6.11377 -10.8806 --3.31789 -6.55877 -11.7681 --3.48348 -5.80113 -12.382 --3.50306 -5.10191 -11.7269 --4.25672 -4.81569 -12.3724 --3.4176 -4.31535 -12.2849 --2.52515 -4.66291 -11.867 --1.55263 -4.83549 -11.6145 --1.52663 -5.73787 -11.2623 --0.846664 -5.11273 -10.823 -0.167458 -5.11345 -10.7391 -0.828566 -5.68561 -11.1075 -0.690266 -5.73108 -12.0457 -1.49824 -5.9098 -12.5929 -2.12951 -6.63934 -12.4501 -2.61485 -7.52896 -12.2873 -2.46522 -8.47283 -12.6014 -2.55514 -9.52912 -12.4159 -1.78268 -9.10386 -11.8581 -1.48624 -8.25327 -11.5174 -1.38335 -7.29099 -11.2995 -0.384445 -7.25558 -11.6067 -0.259597 -7.3452 -10.5911 --0.598338 -7.86755 -10.5066 --0.901415 -8.10627 -9.57526 --0.647332 -8.98062 -10.0315 --0.210731 -9.40171 -9.24363 -0.206064 -10.2175 -8.81559 -0.382995 -9.46033 -8.19315 --0.352407 -9.77948 -7.48105 --0.849142 -9.19522 -6.88633 --1.46886 -8.43508 -7.0752 --0.790682 -8.77626 -7.73203 --0.17667 -8.14825 -8.3453 -0.302823 -7.28767 -8.41897 -1.13414 -6.95559 -8.7791 -1.81336 -6.8577 -8.00251 -2.6783 -7.06952 -8.46684 -2.54861 -7.82863 -9.04406 -2.5473 -7.9718 -10.0163 -3.10979 -8.5685 -10.4775 -2.18273 -8.94439 -10.584 -2.03645 -9.53316 -9.74792 -2.47463 -10.0174 -8.97199 -2.7325 -10.9046 -8.76684 -2.98265 -11.2661 -7.89497 -2.2479 -11.8829 -8.01583 -3.14043 -12.3641 -7.86786 -2.72443 -13.1772 -7.43004 -3.42876 -13.3606 -6.68988 -4.0815 -12.7185 -6.52723 -4.33493 -13.5575 -6.02421 -4.72096 -14.4723 -5.84444 -5.03303 -14.926 -5.05136 -4.7974 -14.5494 -4.20406 -4.69782 -13.7394 -3.5656 -3.84025 -14.0909 -3.89419 -2.9067 -13.9376 -4.08523 -2.91625 -14.8429 -3.58604 -2.02576 -14.3418 -3.32978 -2.48267 -13.8801 -2.67692 -2.55361 -12.9271 -2.77267 -1.69982 -13.2544 -2.53238 -0.876923 -13.0072 -3.12945 -0.473609 -13.8419 -3.55156 -0.145605 -13.5135 -4.4195 --0.102888 -13.6135 -5.32303 --0.546808 -14.2368 -5.99965 --0.801334 -14.8125 -5.19511 --1.22663 -15.2386 -6.02797 --1.17143 -15.2872 -7.06485 --0.430845 -15.8261 -7.51477 --0.12752 -15.5456 -8.39823 -0.406398 -14.6877 -8.43538 --0.357962 -14.105 -8.29217 --1.36163 -13.7783 -8.17145 --1.63388 -12.8684 -7.82927 --2.07396 -12.0761 -7.39095 --2.27696 -11.5996 -6.54107 --2.15079 -11.3344 -5.61454 --2.58541 -11.7307 -4.803 --3.5223 -11.8309 -4.66908 --3.10611 -12.6511 -4.95856 --3.04545 -13.6382 -4.63361 --2.37001 -13.4045 -5.349 --1.93946 -12.4206 -5.39431 --1.13067 -11.94 -5.81236 --0.803068 -12.6255 -6.45777 --0.06733243 -12.0534 -6.55139 -0.631337 -12.6495 -6.83887 -1.38989 -12.0542 -7.15417 -2.20799 -11.525 -6.82157 -1.86633 -12.3237 -6.24185 -1.44788 -12.3905 -5.24862 -1.00325 -11.5266 -4.8867 -0.248417 -11.0087 -4.48163 -0.236091 -12.0138 -4.22242 --0.52344 -11.8078 -3.60658 --1.00831 -10.9962 -3.21496 --1.44165 -10.6322 -2.32399 --2.17818 -10.7441 -2.92818 --3.20127 -10.8409 -2.81987 --3.77399 -10.1364 -2.4904 --3.19204 -9.45773 -1.96594 --2.48629 -9.04385 -1.5538 --1.69402 -8.41213 -1.72794 --1.56365 -7.75567 -1.02557 --0.840817 -8.1178 -0.4772869 --0.484061 -8.31468 0.4821261 --0.714779 -7.31984 0.3963821 --1.7326 -7.21365 0.1272231 --2.36877 -6.50787 0.4035571 --2.95167 -5.95416 -0.2608069 --2.07454 -6.41282 -0.6269299 --2.13123 -6.98227 -1.52707 --2.61851 -7.58266 -2.23189 --3.1843 -8.38965 -2.43039 --3.4813 -7.58807 -3.05492 --3.73429 -7.29979 -3.98318 --3.50498 -6.56084 -3.34274 --4.27685 -6.59044 -2.66281 --4.25009 -7.43452 -2.14466 --4.75966 -7.09851 -1.3845 --4.80555 -6.08712 -1.422 --3.90915 -6.42064 -1.73763 --3.90024 -5.41456 -1.96875 --4.71564 -5.29546 -2.48182 --4.83503 -4.67136 -1.78708 --4.45282 -3.7949 -1.36873 --4.81239 -2.94477 -1.80802 --4.3522 -3.60372 -2.33377 --4.94596 -3.63285 -3.10788 --5.41409 -3.92354 -3.89604 --4.80246 -4.63892 -3.69175 --5.50902 -4.62768 -2.9498 --6.17786 -5.32257 -2.6825 --6.93382 -5.8789 -3.16858 --6.37226 -5.71111 -3.99547 --5.78218 -6.36825 -4.54537 --5.14827 -6.90338 -5.16303 --5.12429 -6.05287 -5.64607 --4.78405 -5.44961 -6.3362 --4.73495 -5.85295 -7.20148 --4.2643 -5.51843 -7.88169 --3.81437 -6.09051 -8.64934 --4.38284 -7.00592 -8.49771 --4.32204 -7.19172 -7.45033 --4.0745 -7.75582 -6.57974 --3.8081 -7.54234 -5.70427 --3.33842 -8.44116 -5.71774 --3.75776 -9.37796 -5.66772 --3.9632 -10.2366 -6.05129 --4.18261 -10.4498 -7.03028 --4.28352 -9.53792 -7.5662 --3.80751 -9.70603 -8.42783 --4.35924 -8.87388 -8.35086 --4.48108 -8.29318 -9.13253 --4.73544 -8.53484 -10.0086 --5.40972 -9.03748 -9.38197 --4.84938 -9.84372 -9.15587 --4.00868 -9.87191 -9.63705 --3.87679 -10.5456 -8.91476 --4.19548 -11.4296 -8.78262 --3.40597 -11.5916 -8.10372 --3.79738 -12.461 -8.10676 --4.16321 -11.7851 -7.50403 --4.612 -12.7045 -7.47935 --4.82732 -13.5771 -7.80756 --5.85016 -13.5647 -7.79969 --6.30038 -13.6408 -6.82029 --7.00699 -13.624 -6.13898 --6.38831 -12.9074 -6.05936 --6.79854 -12.9824 -5.07085 --6.19427 -12.6077 -4.46366 --6.17685 -12.8711 -3.51056 --6.74957 -13.7287 -3.62516 --7.17484 -12.9596 -3.1396 --8.11047 -12.8649 -2.95837 --8.15828 -12.8173 -3.99812 --8.62366 -12.7883 -4.76784 --9.06954 -12.679 -5.72139 --9.95253 -12.6184 -6.20569 --10.3295 -12.2217 -7.02937 --11.0087 -12.8892 -6.67695 --10.8754 -13.5411 -5.90165 --11.8237 -13.4338 -5.78308 --11.6956 -13.177 -4.79353 --12.4887 -13.3391 -4.23324 --12.1285 -14.007 -3.71961 --12.5932 -14.0942 -2.8327 --13.2627 -14.1653 -2.04208 --13.6735 -14.5153 -2.76445 --14.4285 -14.157 -3.28112 --14.5999 -13.7727 -4.21993 --15.343 -13.1277 -4.06144 --15.3151 -12.9449 -5.02863 --14.4429 -12.7526 -5.42388 --13.8139 -13.4438 -4.98612 --13.9427 -14.1343 -5.7207 --14.7152 -14.8065 -5.70206 --14.1603 -15.4635 -5.3592 --13.911 -15.4824 -4.35853 --13.1608 -14.8057 -4.18302 --12.6769 -15.5485 -4.64661 --12.8122 -16.5559 -4.54099 --12.9744 -17.2739 -5.16985 --12.2911 -17.9183 -5.47808 --11.6026 -18.2733 -5.95348 --11.5582 -17.3004 -6.1457 --10.7668 -16.8498 -6.62065 --10.4019 -16.327 -7.43013 --10.9995 -15.5663 -6.88618 --10.6001 -15.3291 -5.99296 --10.249 -14.9153 -5.11373 --9.40902 -15.446 -5.26245 --8.59879 -14.8581 -5.23257 --8.65781 -15.4868 -4.43245 --8.91835 -14.6258 -4.08379 --9.15449 -15.2262 -3.26378 --8.66991 -15.8566 -2.81344 --8.91184 -16.7423 -2.36227 --9.43281 -16.7243 -1.51427 --9.15261 -15.7837 -1.17602 --9.54112 -14.8639 -0.9906619 --9.17615 -14.8544 -0.05884918 --8.86366 -13.9628 -0.2897629 --8.21202 -14.4456 -0.8893569 --8.58293 -14.6136 -1.74923 --9.2116 -14.4326 -2.57776 --10.0406 -13.9385 -2.79395 --10.9746 -14.0581 -3.08897 --10.4617 -14.6775 -3.69861 --11.317 -14.7255 -4.21727 --11.2672 -15.3952 -3.48738 --10.7472 -15.3928 -2.64804 --10.4281 -16.3255 -2.66449 --10.7251 -16.0096 -1.79119 --11.5898 -16.5417 -1.62127 --11.9877 -16.9834 -0.8344099 --11.5492 -16.5618 -0.1304059 --12.4677 -16.2731 0.2235651 --12.1119 -17.1278 0.5649921 --11.2273 -17.5132 0.8381131 --10.6025 -16.7772 0.6695221 --9.92116 -16.0536 0.5327291 --10.4273 -15.6387 -0.1524589 --11.38 -15.508 -0.5184299 --12.1132 -15.0027 -0.1053899 --12.7113 -15.449 -0.7781149 --13.2541 -15.5573 0.06684782 --13.989 -15.0156 -0.08890958 --14.0873 -14.0273 -0.4405479 --14.2495 -13.097 -0.6504829 --15.0603 -13.2307 -0.06914208 --15.9876 -13.0614 -0.2852609 --16.2985 -13.9135 0.2438651 --16.2112 -14.0346 1.20577 --15.2448 -14.1395 1.11494 --15.2157 -14.8884 1.8775 --15.3307 -15.8167 1.43524 --15.9855 -16.1337 2.05662 --15.3799 -16.1626 2.86289 --14.4716 -15.6247 2.99175 --13.9951 -14.8561 2.49237 --13.3189 -15.1242 3.05099 --12.6841 -15.7566 2.9915 --12.1343 -16.5406 2.7664 --12.3457 -17.5583 2.61185 --13.3077 -17.6188 2.19687 --13.6715 -17.7274 3.08537 --13.3233 -18.5037 3.5885 --12.955 -18.7361 4.46727 --12.6278 -19.4875 3.90396 --12.3454 -19.893 3.04269 --12.4842 -19.2236 2.40699 --11.7988 -18.9572 1.84535 --11.5926 -19.8708 1.51474 --11.3765 -19.6077 0.5757821 --10.4883 -19.0764 0.6249351 --10.5374 -18.6956 1.56369 --10.734 -18.3992 2.51298 --9.79927 -18.222 2.56876 --9.28644 -18.8685 3.19013 --9.27977 -19.3349 2.29763 --8.85734 -19.0788 1.38835 --8.27708 -19.8551 1.41669 --9.01956 -20.4164 0.9560031 --9.6898 -20.6504 1.70992 --10.4328 -21.2157 1.32342 --10.6757 -20.9373 2.24398 --10.1583 -21.594 2.68841 --10.3961 -22.4347 2.27425 --10.4165 -22.6927 1.31698 --10.8006 -22.6702 0.3516861 --10.2883 -21.9945 -0.2298529 --10.4571 -21.4019 -0.9919809 --10.1012 -20.5105 -1.07526 --9.18049 -20.2911 -1.1013 --8.19223 -19.9301 -0.9283749 --7.44787 -20.6111 -1.05192 --6.4475 -20.6167 -0.9831219 --5.75958 -20.0208 -0.7579389 --4.83351 -20.4141 -1.03425 --4.25914 -19.7303 -0.4547009 --4.10593 -19.6191 -1.46373 --4.10061 -20.3867 -2.15923 --3.84737 -21.3741 -2.01031 --3.99985 -21.949 -2.81211 --3.95822 -21.202 -3.45018 --4.89557 -21.7006 -3.35904 --5.54065 -22.2838 -2.81 --6.53261 -22.2279 -2.75522 --7.04036 -21.3422 -2.68527 --7.53093 -21.3023 -3.5118 --8.20292 -20.7488 -4.03042 --8.59874 -21.503 -3.51647 --9.15945 -21.26 -2.75029 --9.61624 -20.3797 -2.59852 --9.16925 -19.5105 -2.621 --9.90965 -19.0756 -2.24725 --10.6294 -18.4214 -2.44332 --9.77153 -18.1259 -2.95762 --9.68216 -17.3094 -3.55915 --10.3639 -17.5631 -4.16538 --10.3232 -18.4979 -3.65905 --9.88846 -19.2663 -3.24487 --9.26034 -19.1199 -3.92483 --9.02877 -20.119 -4.00549 --9.31284 -20.9448 -4.55391 --9.53336 -21.9831 -4.46851 --10.0998 -22.3309 -5.2758 --10.6962 -21.7488 -5.83078 --9.87059 -21.2689 -6.09854 --9.83923 -20.9028 -7.00114 --9.00277 -20.7839 -7.55907 --9.63608 -21.5609 -7.56479 --9.29512 -22.3144 -8.14385 --9.5976 -22.6713 -7.29345 --9.5486 -22.5708 -6.30754 --8.68865 -22.6329 -5.85294 --9.22813 -22.7869 -5.11943 --8.92921 -23.5418 -4.44149 --8.73219 -22.8718 -3.75859 --9.63369 -22.9751 -4.02102 --10.2123 -23.4195 -3.28144 --11.1857 -23.68 -3.34844 --11.6308 -24.3155 -2.84416 --11.1608 -24.5261 -2.05627 --10.4501 -24.0877 -1.48022 --10.8999 -23.4881 -0.8462979 --11.6843 -22.8805 -1.16705 --11.7063 -22.8349 -2.17052 --12.5335 -23.4005 -2.21222 --13.3068 -23.9014 -2.53959 --13.8445 -23.8804 -3.34939 --13.9352 -24.3809 -4.29686 --13.4267 -25.1423 -3.90525 --12.8946 -24.293 -3.89244 --12.7719 -23.3343 -3.5034 --13.4219 -22.5406 -3.47346 --14.3499 -22.8141 -3.33856 --14.8799 -22.1327 -2.91774 --15.2801 -22.9994 -2.75792 --15.9474 -23.492 -2.13638 --15.9352 -24.5073 -2.07099 --15.0316 -24.5554 -1.62213 --15.1621 -24.9759 -2.48222 --15.8727 -24.7131 -3.11848 --15.2641 -25.1283 -3.77023 --14.8745 -25.4872 -4.65039 --14.7537 -26.1753 -5.39544 --15.3968 -25.5041 -5.91847 --15.6261 -25.7836 -6.87283 --16.2213 -26.6349 -6.97975 --16.5628 -26.972 -7.87227 --17.0446 -27.8317 -8.27311 --16.6908 -27.5158 -9.22237 --16.0486 -26.7232 -9.38605 --16.4272 -26.4956 -10.3105 --17.1352 -26.7392 -10.9121 --17.9323 -26.0622 -10.7437 --17.8361 -25.6051 -11.6363 --18.0748 -24.6706 -11.8486 --17.5106 -24.5762 -11.0623 --16.7434 -25.2513 -11.1087 --16.3069 -25.4355 -11.9865 --15.7988 -24.5379 -11.8407 --15.8997 -23.8037 -11.176 --15.596 -24.3695 -10.3998 --15.4789 -23.7638 -9.64523 --16.26 -23.1985 -9.75304 --16.1795 -22.4048 -9.2224 --17.1158 -22.5106 -8.70261 --17.0902 -21.5073 -8.40569 --17.0545 -21.9168 -7.47618 --17.2197 -22.0129 -6.54211 --16.4382 -22.5466 -6.25854 --15.8461 -23.1897 -5.78147 --15.5119 -23.6656 -6.50799 --16.4478 -23.951 -6.31296 --17.0974 -24.5028 -5.85036 --16.7606 -25.4586 -5.86018 --16.3179 -26.1437 -5.28684 --16.5406 -26.7135 -4.45647 --16.5346 -27.3105 -3.62636 --16.5939 -26.941 -2.70476 --16.2442 -26.035 -2.40775 --15.44 -26.2734 -1.88271 --14.8617 -25.9266 -1.22135 --14.3192 -25.9407 -0.4216239 --14.7628 -25.5161 0.4113921 --14.9897 -26.2988 1.03184 --15.7009 -26.475 1.8098 --16.0207 -25.7552 1.2052 --15.6262 -24.8989 0.8569101 --15.5754 -24.6363 -0.07352688 --15.4433 -23.9127 -0.7182949 --15.4008 -22.9975 -1.02725 --14.9319 -22.4404 -0.4009109 --14.5899 -21.5652 -0.6650349 --15.4709 -21.0535 -0.8124469 --15.5277 -21.3297 0.1434341 --16.1159 -20.5521 0.1259291 --16.6993 -20.5958 -0.6488479 --17.7244 -20.6078 -0.8686739 --18.3655 -19.9409 -1.31859 --19.2291 -20.3068 -1.06694 --18.9123 -20.4652 -0.1259429 --19.7315 -20.0995 0.2884271 --19.8084 -20.2325 1.28556 --20.2818 -20.2226 2.14711 --21.1577 -19.9108 2.1351 --21.7778 -20.2835 1.49821 --22.5102 -20.9019 1.80574 --23.0641 -20.2512 1.4101 --23.6131 -21.0372 1.18343 --23.8404 -21.7877 1.72333 --24.6404 -21.3875 2.15444 --25.4342 -21.1055 2.67174 --26.0425 -20.3199 2.57518 --25.2793 -19.8154 2.86549 --25.2282 -19.1625 3.63032 --25.8006 -18.9434 4.45133 --25.5865 -18.4805 5.40969 --25.433 -17.5236 5.25113 --24.9098 -18.1264 4.59982 --24.0421 -17.6195 4.48747 --23.9751 -16.9458 5.21951 --23.6191 -16.3365 4.53271 --23.1546 -16.523 3.66617 --22.9382 -17.3522 3.21668 --23.0536 -18.4145 3.10608 --23.2578 -19.0033 3.85866 --24.1294 -19.4143 3.64735 --24.4649 -18.8683 2.83483 --25.2497 -18.1708 2.62654 --24.7535 -17.622 1.88608 --24.0215 -17.3961 1.24974 --24.3138 -16.7102 1.90586 --24.315 -15.7003 1.72003 --25.1529 -15.2605 2.07131 --25.7038 -15.7144 2.74793 --25.9992 -14.7624 2.87699 --25.3576 -15.0975 3.67471 --24.5143 -14.8791 4.11524 --25.1382 -15.0403 4.858 --25.6389 -14.1996 4.56161 --26.2007 -14.3373 5.42019 --26.5707 -13.7682 6.09451 --26.1034 -12.909 6.19154 --25.702 -12.1043 5.71625 --26.0071 -11.3273 6.34874 --26.9974 -11.4344 6.27468 --27.5728 -11.2292 7.11139 --27.1517 -11.3361 7.97961 --26.3504 -11.547 8.60445 --25.9793 -10.8419 7.95929 --25.1374 -10.2913 7.8105 --25.8999 -9.61586 8.18436 --26.7531 -10.1965 8.17206 --27.2291 -10.3923 9.05196 --26.2725 -9.97099 9.19647 --26.5932 -8.99787 9.3671 --25.7672 -8.52431 9.67526 --25.8109 -8.33928 10.6489 --25.5332 -9.09613 11.3026 --24.9824 -9.50813 12.0718 --24.653 -10.3495 11.6212 --25.2394 -10.3694 10.8162 --26.0473 -10.8099 11.1584 --26.9029 -11.1846 10.7891 --27.6672 -10.8698 11.4231 --28.4823 -11.4371 11.5806 --28.8993 -10.9061 10.8502 --29.8385 -11.0488 10.7529 --29.6422 -11.9243 11.2191 --29.5238 -12.8779 11.0005 --30.5594 -12.9965 10.894 --31.2086 -13.2979 11.6018 --31.3946 -13.6777 10.6804 --32.0026 -14.3861 10.464 --32.2146 -13.6582 9.83058 --31.7114 -13.3655 9.0819 --31.6265 -12.4385 8.94563 --31.0071 -11.9883 8.29635 --30.6262 -12.8899 8.23274 --30.533 -12.4508 9.02015 --29.5844 -12.5537 8.94589 --28.9368 -12.3101 9.66539 --27.945 -11.9393 9.85732 --27.7795 -12.9381 9.84613 --27.9997 -12.8194 10.8369 --27.662 -13.7028 10.6211 --28.0586 -14.5832 11.0432 --29.0414 -14.3901 10.7143 --29.3759 -14.3166 11.652 --29.6072 -15.252 11.456 --28.9175 -15.8611 11.7262 --28.6188 -16.5135 10.9934 --28.8593 -15.8101 10.247 --29.7759 -15.6546 10.0184 --29.8077 -16.5582 9.67115 --28.9164 -16.3556 9.24566 --28.6269 -16.4326 8.29161 --29.1054 -15.8997 7.58653 --29.4252 -15.0586 7.02817 --29.3571 -15.8017 6.46294 --28.5601 -15.8371 5.90571 --28.4133 -16.4763 5.2086 --28.7791 -15.6729 4.83089 --29.7108 -15.9003 4.97143 --29.8533 -15.4132 4.12124 --29.4314 -15.3147 3.16338 --29.6236 -14.3518 3.08554 --28.953 -14.1115 3.8389 --28.1381 -14.0386 3.1966 --27.5004 -14.764 3.36394 --27.4799 -15.4626 4.06081 --27.5419 -15.8622 3.08447 --28.1904 -16.4162 3.58639 --28.7206 -16.8576 2.84338 --29.1514 -17.5247 2.14949 --29.7016 -16.6983 1.82078 --30.5267 -16.4129 2.37307 --31.1556 -15.665 2.37982 --31.9034 -16.2583 1.93547 --31.8687 -15.4744 1.3677 --32.2697 -15.0746 2.16541 --32.5149 -14.2259 2.50944 --32.0218 -13.5442 1.96798 --31.2199 -14.1366 2.23689 --30.2918 -13.9089 2.11207 --29.8776 -13.5407 1.27515 --29.8314 -12.6881 0.7281811 --29.8248 -13.022 -0.2428119 --29.0795 -12.3248 -0.2628429 --29.6427 -12.0382 -1.02777 --29.3795 -11.1295 -1.5376 --30.1799 -10.5148 -1.605 --31.0089 -10.1438 -1.45053 --30.3881 -9.73343 -2.12975 --30.2834 -8.92624 -1.5635 --29.5291 -9.29656 -1.01739 --29.0713 -9.94163 -1.51341 --28.349 -9.77612 -0.8048149 --28.2586 -8.8528 -0.3593109 --28.3219 -7.93846 -0.4750789 --27.6362 -7.44616 -1.0954 --27.6214 -6.68619 -1.81653 --27.5256 -6.66736 -2.81041 --28.325 -6.30654 -3.29322 --29.1787 -6.86134 -3.55906 --30.1271 -6.72461 -3.62124 --30.2215 -7.34116 -2.77154 --30.7692 -8.19409 -2.75922 --30.8918 -8.26476 -1.72008 --30.8545 -7.34657 -1.37889 --30.1588 -7.06606 -0.6849379 --30.7615 -6.96026 0.1223081 --30.515 -6.03601 0.2646411 --31.3668 -5.7821 -0.1432519 --30.8099 -5.32236 -0.7297359 --30.3989 -6.21286 -0.8100949 --29.5071 -6.01771 -0.5242219 --28.8509 -5.47707 -1.03726 --29.1968 -4.65662 -0.5421639 --29.7479 -3.97325 0.00390298 --29.7711 -3.46552 -0.7974169 --29.931 -2.51291 -0.7939619 --28.9664 -2.38214 -0.7090939 --29.1064 -1.65118 -0.07350588 --29.5628 -0.7682371 0.00802224 --29.5155 0.06386303 0.5531761 --29.1933 0.5350509 -0.2920219 --28.3896 1.06312 -0.5128269 --28.7585 1.17703 -1.55726 --29.1289 0.2024609 -1.58223 --29.9816 -0.2178351 -1.68734 --30.4698 -0.6354021 -0.9249599 --30.8782 -1.22377 -0.2671449 --30.894 -1.99012 0.3385521 --31.7949 -2.19791 0.7334211 --32.2138 -3.06815 0.9608151 --31.2937 -3.14525 1.22714 --31.2902 -3.56157 2.16568 --30.8086 -4.40609 2.51134 --30.5709 -5.19211 3.03957 --31.4211 -5.27342 3.50111 --31.0995 -4.43814 4.00308 --31.2521 -3.49512 3.70803 --30.7568 -2.68252 3.9067 --30.3417 -2.67146 3.08855 --30.0039 -1.72203 2.90904 --30.0512 -1.62629 3.89533 --30.9856 -1.77939 3.61479 --31.2721 -1.30445 4.46562 --30.658 -1.57862 5.24745 --30.3761 -0.6638401 4.89522 --30.6523 -0.3471301 5.847 --29.857 -0.8202281 5.91053 --29.7611 0.08377033 6.25046 --30.3996 0.8988479 6.36069 --29.4633 1.13948 6.62189 --28.662 0.8436169 6.08372 --27.8733 1.03403 6.73227 --27.3602 1.49167 7.38368 --28.0594 2.12466 7.40664 --28.4613 2.9642 6.95819 --28.4331 3.56506 7.66184 --28.4872 4.17833 6.87901 --28.9003 4.48958 5.96177 --29.6338 5.05487 6.3461 --30.4882 5.02277 5.73339 --31.092 4.2249 5.82261 --31.8246 4.19903 5.15207 --32.4528 4.04012 5.97196 --31.9261 3.14632 5.96912 --31.1066 3.02587 5.44422 --31.063 2.45841 4.55799 --30.8305 3.29639 4.14407 --29.951 3.34086 4.69168 --29.1624 2.68028 4.49473 --29.5515 1.85532 4.01351 --28.6988 2.27571 3.54866 --28.4755 1.50422 2.94599 --29.0426 1.82734 2.13299 --28.1272 1.93495 1.88761 --27.4481 1.68041 1.1838 --27.7405 0.9291299 0.6005541 --27.2577 0.08427333 0.9045761 --26.4184 -0.2851211 1.18588 --25.6625 -0.2233741 0.6132801 --25.4787 -0.2559861 -0.2883619 --26.409 0.1893689 -0.3968159 --26.6287 1.07329 -0.05366608 --26.6613 1.27036 -1.01643 --27.5318 0.8457059 -1.35992 --27.5558 -0.03318007 -0.9657839 --27.5521 -1.05283 -0.9672479 --27.3454 -1.94841 -1.37363 --26.7703 -1.82321 -0.4705729 --26.2493 -2.45756 -1.03878 --25.3738 -2.4678 -1.47035 --25.357 -1.50229 -1.07116 --25.2386 -1.59023 -0.1178459 --25.3074 -1.09918 0.8236221 --25.0866 -1.57426 1.64645 --25.1706 -2.34457 2.25706 --25.9509 -2.36606 2.87133 --26.0188 -1.58151 3.55735 --25.4249 -0.9150481 3.97254 --24.8318 -0.9475121 4.73922 --23.9156 -0.9986791 4.26439 --23.6341 -1.27303 3.40802 --24.3031 -1.97625 3.33408 --24.5996 -2.87035 3.26449 --25.05 -3.76655 3.29812 --24.3769 -4.42807 3.13499 --24.1661 -4.5239 4.14027 --24.9591 -5.07494 4.18127 --24.749 -5.27469 5.19018 --24.02 -5.48522 5.79527 --23.8142 -4.69705 5.18451 --22.8785 -4.66204 5.00561 --23.0942 -4.00753 4.28411 --23.6151 -3.19619 3.9755 --23.4866 -3.67127 3.12482 --22.9876 -4.27192 2.51077 --22.2 -4.75345 2.42018 --22.6843 -5.6025 2.67269 --23.6383 -5.2387 2.40044 --24.4916 -5.34048 1.94956 --25.377 -5.70905 1.54056 --26.2804 -6.17689 1.53887 --27.1241 -5.7095 1.80761 --26.8549 -4.81595 2.08773 --26.6854 -3.85051 1.9905 --27.3696 -3.36869 1.45945 --28.309 -3.26687 1.44077 --27.9088 -4.14171 1.01057 --26.9621 -4.31718 0.7441811 --27.182 -4.56497 -0.2147159 --26.2929 -5.02255 -0.3894559 --25.9775 -5.97234 -0.5933719 --25.4313 -6.49067 0.01223082 --25.1522 -6.90335 -0.8503829 --25.6515 -7.39857 -1.49961 --26.2871 -8.10652 -1.84514 --25.3726 -8.21781 -2.24252 --25.0525 -8.84455 -2.93077 --24.5548 -9.4021 -3.58789 --24.8337 -9.57013 -4.59893 --25.7736 -9.76335 -4.68072 --26.7672 -9.62468 -4.8666 --27.1906 -9.30579 -5.77186 --27.8985 -9.66443 -6.33573 --27.3717 -10.5647 -6.20375 --26.8545 -10.0763 -6.86043 --26.934 -10.9439 -7.29116 --27.9546 -10.8605 -7.33612 --28.8433 -11.0339 -6.9922 --28.9868 -10.7838 -7.94044 --29.0923 -11.783 -8.23123 --30.048 -11.7635 -7.84779 --30.9869 -11.7356 -7.58966 --31.4154 -11.3405 -6.80554 --31.3256 -12.1028 -6.16949 --30.824 -11.7417 -5.40567 --31.3847 -12.1949 -4.63727 --32.3314 -12.4778 -4.40528 --32.3971 -12.7676 -5.33096 --32.4856 -13.4947 -6.04092 --33.3995 -13.5752 -6.3308 --33.0489 -12.6673 -6.50486 --33.6577 -12.2096 -5.84394 --33.7011 -11.4583 -6.4566 --32.8244 -11.245 -6.97706 --32.1166 -11.5455 -7.52938 --31.9776 -10.7784 -8.27139 --32.2172 -10.2931 -7.41869 --31.4303 -9.67445 -7.31987 --31.4656 -8.63896 -7.36469 --30.8081 -7.96372 -6.881 --30.0461 -7.45755 -7.11506 --29.1542 -7.26022 -7.46534 --28.5011 -8.00002 -7.36582 --28.0116 -8.45689 -8.10759 --27.4542 -8.83888 -8.88506 --27.7659 -8.50368 -9.76429 --27.9604 -8.64531 -10.7496 --27.8128 -9.6302 -10.6551 --28.6778 -9.28622 -10.3464 --28.3216 -9.71855 -9.50077 --28.006 -10.6796 -9.44986 --28.0359 -11.6222 -9.51966 --28.1238 -12.4851 -8.98122 --27.1446 -12.7589 -8.71498 --26.8869 -13.3564 -7.93044 --26.0569 -13.3286 -7.41902 --26.0744 -12.4167 -7.68321 --25.1535 -12.1762 -7.31656 --24.9295 -12.1621 -8.25096 --25.3232 -11.2396 -8.46071 --25.7317 -11.1856 -7.54166 --25.1124 -10.4331 -7.64469 --24.768 -11.146 -6.92381 --24.2766 -10.5113 -6.33907 --23.5728 -10.6263 -7.05302 --23.8962 -11.3046 -7.58342 --23.0046 -11.5574 -7.25586 --23.2388 -12.2539 -6.57607 --23.5069 -12.8063 -5.72232 --22.6149 -12.4191 -5.54249 --21.8887 -11.7253 -5.60015 --21.8149 -11.766 -4.59949 --20.9085 -12.1535 -4.48421 --21.3988 -12.8645 -3.96208 --21.5868 -13.5412 -3.15454 --22.6011 -13.5586 -3.26399 --23.0568 -14.4146 -3.71873 --22.9487 -15.3497 -3.46057 --23.4105 -15.1787 -2.58188 --23.6123 -16.1829 -2.57414 --23.662 -17.1463 -2.44441 --24.3299 -17.3071 -3.19119 --24.4308 -18.3193 -3.48229 --24.6074 -18.1502 -4.43307 --23.8167 -18.3977 -4.92587 --22.8931 -17.991 -5.0565 --22.7148 -18.9847 -5.01766 --23.47 -19.2622 -5.63153 --23.1884 -19.0546 -6.56389 --22.4487 -18.3212 -6.5929 --21.7678 -17.7408 -6.13075 --21.2312 -17.0618 -5.57634 --21.7461 -16.2831 -5.97075 --22.7148 -16.0641 -5.97687 --22.7795 -15.1445 -6.26752 --21.9823 -14.4952 -6.29754 --21.4639 -14.6324 -7.15331 --21.3465 -15.5838 -7.2058 --21.3137 -15.4163 -8.20429 --22.2569 -15.6842 -8.04287 --22.4443 -16.6676 -8.22012 --21.6068 -16.9 -7.69914 --20.948 -17.5222 -8.10991 --19.9631 -17.701 -7.93945 --19.8039 -16.6786 -7.91739 --19.5448 -15.7656 -7.58659 --19.1022 -14.8241 -7.62245 --19.3859 -14.7652 -8.59994 --19.1218 -13.8056 -8.58245 --19.623 -13.8326 -9.43501 --20.4095 -13.4389 -9.99732 --20.0405 -13.6117 -10.9602 --20.9933 -13.7004 -11.2531 --21.4851 -13.549 -12.0461 --21.2994 -12.6479 -12.5347 --21.175 -12.2933 -11.6027 --20.2853 -12.6484 -11.2542 --19.7233 -11.8752 -11.3393 --19.5285 -12.2723 -10.421 --18.8272 -12.8946 -10.311 --18.1598 -13.3744 -10.8442 --18.2628 -12.4193 -11.2784 --17.3028 -12.6552 -11.104 --17.4972 -11.9453 -10.398 --18.3933 -11.5223 -10.0736 --17.7072 -11.4136 -9.34278 --18.6548 -11.3202 -9.1923 --18.7242 -11.8215 -8.33859 --18.0308 -11.2475 -7.99316 --17.3525 -11.4497 -7.33373 --16.3836 -11.5055 -7.36326 --16.2205 -10.5676 -7.1397 --15.9991 -10.8604 -8.04101 --15.0333 -10.6683 -7.78521 --15.1777 -11.4324 -8.44314 --14.8857 -12.4031 -8.67682 --15.711 -13.002 -8.50263 --15.3594 -13.8689 -8.21681 --14.6092 -14.0567 -8.86929 --14.7629 -13.3483 -9.58362 --15.0445 -14.2141 -9.94704 --15.0674 -14.4327 -10.9589 --15.7763 -15.079 -11.1975 --15.1977 -15.476 -10.6349 --16.1386 -15.571 -10.3602 --15.8148 -14.9078 -9.64515 --16.1011 -14.8463 -8.66348 --15.8332 -14.892 -7.72444 --15.9731 -14.6878 -6.715 --16.1808 -14.934 -5.76922 --16.8193 -14.9296 -5.09095 --15.9668 -14.485 -4.79662 --16.3296 -14.7002 -3.87623 --15.9705 -15.0862 -3.06033 --15.4432 -15.8742 -2.88952 --15.0575 -16.015 -1.85246 --14.5003 -16.4536 -2.58583 --13.8788 -16.7357 -3.29499 --14.3786 -17.3325 -3.9835 --14.7359 -18.2585 -3.83611 --14.7304 -18.2072 -4.84909 --15.6238 -17.7687 -4.58395 --16.1526 -18.4012 -4.1031 --17.0351 -18.9471 -4.1656 --17.2486 -18.3966 -4.86542 --17.4818 -17.5467 -4.42886 --18.497 -17.3997 -4.29158 --18.9273 -17.7165 -5.14716 --19.4041 -18.4866 -5.43493 --19.9146 -19.3054 -5.51828 --20.8201 -18.9569 -5.77788 --21.4777 -18.4787 -5.17628 --21.0725 -18.0428 -4.33419 --21.6861 -18.6364 -3.74198 --22.1742 -18.4869 -2.86736 --22.5271 -18.7054 -1.9394 --21.5085 -18.6989 -1.85862 --21.1278 -18.9942 -0.9415719 --20.1809 -18.7181 -1.3907 --19.5293 -18.2858 -2.08003 --18.6463 -18.7073 -1.89656 --17.7537 -18.8025 -1.57977 --17.9359 -19.2656 -0.7053519 --16.9949 -19.2952 -0.8236809 --16.1756 -19.5533 -0.2045599 --15.6039 -18.7442 -0.05060448 --14.8323 -19.0295 -0.5426879 --14.8383 -19.1837 -1.5106 --14.8268 -18.2113 -1.41878 --15.715 -18.4817 -1.84622 --16.5216 -18.3193 -1.23044 --16.8753 -18.5273 -2.06643 --17.3595 -18.9647 -2.85467 --17.4947 -19.5392 -3.65569 --18.1951 -19.7678 -2.95617 --17.8608 -20.7049 -3.13411 --17.7769 -21.7568 -3.00016 --18.0274 -22.7385 -2.88098 --18.1164 -22.2323 -1.98337 --18.6976 -22.971 -1.7219 --18.3922 -22.3965 -0.8787259 --18.6316 -22.1561 -0.01487328 --19.1724 -22.2513 0.7750871 --19.6243 -22.674 0.00962259 --19.7974 -22.6372 -0.9609369 --20.4904 -23.4349 -0.7582679 --20.8773 -23.1241 -1.6435 --20.6014 -23.5762 -2.50997 --21.0161 -24.1564 -3.18901 --21.3462 -24.7618 -3.93856 --21.1277 -24.0912 -4.76615 --20.3538 -23.4659 -4.74199 --19.892 -22.6769 -5.23613 --19.8156 -22.5254 -6.25192 --19.5351 -22.9795 -7.12728 --19.2711 -22.7492 -8.02902 --19.0257 -22.3495 -8.91883 --19.8895 -22.6588 -9.317 --20.7496 -22.3489 -8.87094 --20.9006 -21.4633 -9.33278 --21.2252 -20.5356 -9.71352 --21.309 -20.8216 -8.72685 --21.2523 -21.1804 -7.80573 --21.2564 -21.5361 -6.93202 --22.1931 -21.7126 -7.10912 --22.6633 -22.6247 -7.39364 --23.64 -22.6539 -7.38257 --24.3559 -22.0915 -7.86802 --24.9109 -22.6306 -7.20335 --25.2371 -22.3603 -6.21351 --26.0495 -21.9689 -6.67229 --26.4214 -21.0588 -6.54317 --26.4782 -20.0161 -6.3547 --26.9893 -19.4037 -5.75337 --27.7069 -20.1158 -5.82743 --27.6574 -20.6003 -4.98471 --27.0331 -20.695 -4.23207 --26.4469 -20.7485 -3.42809 --27.2163 -20.7026 -2.6656 --27.5987 -20.0814 -1.96346 --27.3423 -19.092 -1.86237 --27.0439 -19.0775 -2.80918 --26.3872 -18.4412 -2.46021 --25.5977 -18.7838 -1.98539 --25.5223 -19.2082 -1.06151 --25.1493 -18.7464 -0.2292469 --25.0966 -19.5113 0.4843211 --24.0903 -19.7892 0.3908011 --23.1972 -20.063 -0.09210218 --23.9996 -19.9896 -0.6815769 --24.8522 -20.3937 -0.9328289 --25.8116 -20.4419 -1.25787 --26.4411 -20.8219 -1.94218 --26.3505 -21.508 -2.71148 --26.106 -22.448 -2.76063 --27.0263 -22.6198 -3.17211 --26.4183 -23.0712 -3.89126 --25.4866 -22.7876 -4.0898 --24.7699 -22.2096 -4.5175 --24.9503 -21.2314 -4.72351 --24.9178 -20.6363 -3.91217 --24.7666 -20.1358 -3.07427 --25.2178 -19.5592 -3.73603 --26.083 -19.0427 -3.80122 --26.6542 -18.2209 -3.5667 --27.6271 -18.359 -3.22031 --28.4522 -17.7683 -3.3492 --28.7714 -17.9013 -4.29267 --29.7087 -17.9549 -3.97284 --30.4244 -18.5028 -4.5227 --31.3736 -18.4807 -4.62808 --31.7529 -17.831 -4.00141 --31.4749 -16.8945 -3.80916 --30.5209 -17.0765 -3.76165 --30.4881 -16.3811 -3.10029 --30.7015 -15.7919 -3.80869 --31.0457 -14.9745 -4.31396 --30.5098 -14.2774 -4.83538 --29.6104 -14.4931 -4.63153 --28.8529 -15.093 -4.36048 --28.1722 -15.3227 -4.98921 --27.2861 -15.4446 -5.45039 --27.0536 -16.1893 -6.1548 --26.9681 -17.2377 -6.36607 --26.3418 -16.611 -6.85056 --25.9976 -17.223 -6.16631 --25.8878 -18.0996 -6.55679 --25.1878 -18.4797 -7.22614 --26.0939 -18.4407 -7.5826 --25.756 -17.5128 -7.66674 --24.7403 -17.436 -7.95162 --24.3414 -16.9396 -8.74811 --23.9348 -15.9885 -8.71027 --23.2873 -15.8692 -7.97257 --24.1344 -15.3431 -7.62414 --23.4077 -14.8772 -8.07185 --23.0906 -14.8404 -9.01234 --22.5616 -15.3112 -9.78361 --21.6159 -15.1201 -9.65367 --21.4822 -15.9643 -10.1662 --21.8489 -16.9055 -9.91433 --22.251 -17.3912 -9.12553 --22.953 -17.6048 -9.71765 --22.2619 -18.0746 -10.2739 --22.4585 -18.4079 -11.2432 --22.655 -19.0555 -11.958 --23.3597 -19.055 -12.6614 --24.1245 -18.6977 -13.2357 --24.8015 -18.242 -13.7728 --25.1755 -17.7838 -12.9005 --25.3666 -16.8263 -13.1738 --24.777 -16.0876 -13.5263 --24.1724 -16.7288 -13.0435 --24.0038 -17.657 -12.9725 --23.14 -17.3476 -13.3573 --22.405 -17.4056 -14.114 --21.5227 -17.847 -14.1256 --20.9647 -18.5576 -13.826 --20.4456 -19.4147 -14.2127 --19.5979 -19.3032 -14.7406 --19.3598 -20.2359 -14.9621 --18.3814 -20.0485 -14.8549 --18.0673 -21.0307 -14.916 --18.7262 -21.1832 -14.164 --18.6001 -22.07 -14.6024 --19.0228 -21.9873 -15.5602 --18.143 -21.8541 -15.9679 --18.742 -22.0365 -16.6504 --18.6822 -22.4723 -17.57 --17.9694 -22.5221 -18.2066 --17.4622 -21.7283 -17.723 --16.736 -21.0673 -17.374 --15.7811 -21.3537 -17.0446 --15.1483 -21.84 -17.6034 --15.9652 -21.6118 -18.0431 --16.0738 -21.9368 -19.0579 --16.8466 -21.5645 -19.6197 --17.4188 -21.0485 -19.0389 --17.4608 -20.6828 -19.9781 --17.5284 -21.1167 -20.9018 --17.6335 -20.457 -21.7255 --18.2965 -21.1971 -21.6645 --18.7869 -21.8414 -22.2825 --18.4286 -22.7674 -22.4586 --18.8628 -22.5113 -23.3067 --18.0961 -22.2047 -23.8972 --18.1489 -21.406 -23.383 --17.8302 -20.4716 -23.4896 --16.888 -20.787 -23.6274 --16.2713 -20.396 -24.2248 --16.6193 -21.2464 -24.5242 --17.3313 -20.5438 -24.7774 --18.0859 -19.9731 -24.8012 --17.7132 -19.0655 -25.0533 --18.2605 -18.2507 -25.1965 --18.4239 -17.3207 -25.0954 --19.0954 -17.336 -24.3218 --19.9518 -17.3903 -23.8396 --20.35 -18.2355 -23.4973 --20.2752 -17.6068 -22.6349 --21.1872 -18.0495 -22.3404 --21.5524 -17.2089 -21.8648 --21.6549 -16.6718 -21.0519 --22.3831 -17.2386 -20.6115 --22.2511 -17.1216 -19.616 --21.4134 -16.8692 -19.1394 --20.9638 -16.3072 -18.397 --21.3668 -17.1941 -17.9489 --21.0504 -16.6631 -17.1335 --20.9522 -15.6075 -17.02 --21.6926 -15.4803 -17.6442 --22.0368 -15.3316 -18.583 --22.4198 -14.3945 -18.4102 --22.7983 -14.2821 -17.4946 --22.2433 -13.8623 -16.8117 --22.876 -14.5896 -16.5057 --21.9265 -14.6315 -16.1994 --20.9728 -14.6481 -16.6448 --20.8291 -14.2433 -15.6965 --20.7322 -14.1778 -14.647 --21.2115 -14.7648 -14.0244 --20.5173 -15.362 -13.7412 --19.7008 -15.9922 -13.7109 --19.2228 -15.6088 -12.9134 --18.3494 -15.3869 -13.3228 --18.292 -15.7808 -14.2429 --17.2846 -15.7232 -14.1711 --17.1446 -15.076 -13.4189 --17.2152 -14.0816 -13.3314 --17.2092 -13.4827 -14.1171 --17.9192 -13.8276 -14.696 --17.7443 -13.368 -15.5887 --17.9719 -12.4819 -15.8824 --17.3777 -12.3507 -15.101 --16.7844 -12.4855 -15.8953 --16.8472 -12.5896 -16.9266 --16.1674 -13.2187 -16.6429 --15.6761 -13.6632 -15.8651 --14.7166 -13.9623 -15.8691 --13.7702 -13.7494 -15.5837 --13.616 -13.99 -16.5844 --12.6024 -14.0587 -16.5821 --11.7043 -13.6872 -16.5305 --10.9146 -13.0325 -16.2587 --10.6057 -13.8974 -16.3649 --10.8372 -14.4831 -17.0462 --11.2188 -14.8348 -16.1724 --10.2172 -15.049 -16.3378 --10.8489 -15.8083 -16.2124 --9.85519 -16.0638 -16.0433 --10.2058 -16.397 -16.9697 --9.62492 -16.6674 -17.7259 --10.1849 -17.3305 -18.1245 --10.9986 -17.3823 -17.6896 --11.3662 -18.2407 -17.4881 --11.0273 -18.9244 -18.0492 --11.0603 -19.6772 -18.8003 --11.5854 -18.9175 -19.0661 --11.9465 -18.1179 -19.5735 --12.8502 -18.5852 -19.6673 --13.1274 -19.088 -20.494 --12.197 -19.0963 -20.8327 --12.2563 -19.1466 -21.7571 --13.2369 -19.3521 -21.5272 --13.8103 -18.5038 -21.3311 --14.5356 -18.2965 -20.5985 --15.1848 -17.6052 -20.0506 --14.8239 -16.6701 -20.3268 --14.1033 -16.2457 -20.9824 --13.2401 -16.7411 -20.657 --12.627 -17.4479 -21.0642 --11.8263 -16.9119 -21.0936 --11.5197 -16.4287 -20.288 --11.6535 -16.0086 -19.376 --11.7489 -15.2834 -18.7189 --12.1331 -15.2745 -17.8372 --12.2903 -16.2515 -17.9644 --12.9814 -16.7264 -17.514 --13.0333 -17.1588 -18.439 --14.0184 -17.1719 -18.5373 --14.7544 -16.908 -17.9016 --14.8533 -15.964 -18.184 --14.826 -15.8356 -19.1917 --15.7045 -15.5277 -18.6911 --16.3744 -16.1893 -19.0611 --16.776 -15.2847 -19.0082 --17.7545 -15.1423 -18.7838 --17.7277 -16.0312 -19.4009 --17.9042 -16.4322 -18.4703 --17.2116 -16.998 -18.9338 --17.6802 -17.6253 -18.1128 --16.9745 -18.1328 -18.5971 --16.4433 -18.6425 -19.2914 --15.4377 -18.6692 -19.4296 --14.7674 -18.4243 -18.8975 --14.5228 -19.0951 -18.1961 --14.7329 -19.9717 -17.8333 --14.0695 -20.7735 -17.9565 --13.3399 -20.6653 -18.6363 --12.629 -20.7882 -19.2631 --12.2893 -21.5956 -18.8069 --11.7562 -22.048 -19.4283 --10.8218 -21.8121 -19.2284 --11.2006 -22.3236 -18.4921 --10.8605 -23.2807 -18.4616 --11.0438 -23.2465 -17.5154 --10.1447 -23.7339 -17.2669 --10.1174 -24.6576 -17.7591 --10.1368 -25.3685 -17.0801 --9.80921 -25.948 -17.8341 --10.2857 -25.9039 -18.7991 --10.0383 -26.4361 -19.6339 --10.2149 -27.4079 -19.7616 --10.3183 -27.6561 -20.7083 --9.93609 -26.863 -21.3011 --10.5832 -26.7039 -21.9898 --10.1675 -27.4405 -22.5215 --9.42454 -27.2819 -23.128 --9.02843 -26.3164 -23.2329 --8.19959 -26.3195 -23.8604 --7.80053 -27.2687 -23.8743 --6.90713 -27.2434 -23.3877 --6.33111 -26.51 -23.1964 --5.91638 -26.6538 -24.095 --4.97258 -26.8027 -24.4736 --5.14478 -26.1154 -25.1026 --5.74796 -25.6135 -25.7404 --6.38135 -25.3884 -25.0036 --6.99438 -25.7777 -24.3663 --7.569 -25.1202 -23.8671 --7.50582 -25.0406 -22.8466 --7.06757 -24.3008 -22.4375 --7.7724 -23.6096 -22.846 --8.43662 -23.0827 -22.3599 --7.5651 -22.5206 -22.3276 --7.85807 -21.6609 -22.8034 --8.4573 -22.1271 -23.4982 --8.88454 -21.6314 -24.289 --8.63844 -21.6618 -25.219 --8.92629 -21.0921 -25.8417 --8.35122 -20.5166 -25.1893 --8.79993 -19.933 -25.9171 --9.7027 -20.0921 -26.2541 --9.15336 -19.3776 -26.7891 --10.0703 -18.8247 -26.704 --9.90905 -17.8347 -26.7587 --10.0786 -17.1013 -26.0738 --10.9556 -17.372 -26.46 --11.0137 -18.399 -26.4154 --11.6348 -17.9433 -25.8149 --11.3579 -18.3975 -24.9092 --11.6209 -18.0015 -24.0039 --11.4419 -17.0411 -23.8736 --11.6284 -16.8039 -22.9324 --12.4082 -16.2075 -23.0937 --13.0548 -15.4938 -23.3725 --13.2049 -15.0113 -24.2062 --13.6973 -15.0368 -25.014 --14.6789 -15.1566 -25.3352 --15.5415 -14.9525 -25.7997 --15.7751 -15.1291 -24.8546 --16.5565 -15.6308 -24.5283 --16.368 -14.8273 -24.1374 --16.4674 -14.2102 -24.9443 --16.8044 -13.4864 -25.5631 --16.0429 -13.1669 -26.1445 --15.2953 -13.3341 -26.7942 --15.9108 -13.9484 -27.1894 --15.6724 -14.4617 -27.9953 --15.7825 -15.3304 -28.5358 --15.6842 -16.3296 -28.5025 --15.1035 -17.1332 -28.6942 --14.1605 -16.9116 -28.6701 --14.4656 -16.6388 -27.7614 --14.689 -15.8426 -27.2342 --14.2976 -14.9757 -27.4534 --14.0842 -14.4756 -28.2207 --13.4945 -13.7708 -28.6459 --13.4735 -13.4505 -27.7187 --12.6599 -12.8717 -27.4407 --12.7948 -11.8468 -27.3905 --12.7848 -11.1497 -26.7065 --12.0595 -10.6263 -26.2617 --12.6869 -9.83537 -26.6699 --13.4122 -10.4094 -27.028 --14.1663 -9.81212 -26.579 --14.3536 -9.50697 -27.4693 --14.6716 -9.11668 -28.3042 --14.7923 -8.5039 -27.5599 --14.9051 -7.50686 -27.5441 --14.1482 -6.94791 -27.8635 --14.616 -6.27409 -27.2133 --14.1486 -6.89672 -26.565 --14.6569 -6.13766 -26.0899 --14.7654 -6.3968 -25.0808 --15.7628 -6.24432 -24.8097 --15.5878 -6.3935 -23.8356 --15.3178 -5.93791 -22.9421 --15.3656 -6.90606 -22.4681 --15.2553 -6.08715 -21.8972 --14.4223 -6.15862 -21.4061 --14.0994 -6.56181 -20.5334 --13.348 -6.93713 -20.0726 --13.5576 -6.61046 -19.1416 --13.1043 -7.27828 -18.5499 --12.1566 -7.03705 -18.8316 --11.395 -7.56029 -18.8414 --11.7928 -8.27816 -19.414 --12.2617 -8.50337 -20.3418 --13.1256 -9.02593 -20.1807 --13.0082 -9.94551 -19.8718 --13.219 -10.4832 -20.6645 --12.3434 -10.4363 -21.1408 --12.9622 -10.6597 -21.9447 --13.7835 -10.2182 -21.4535 --14.0922 -10.6224 -22.3488 --13.6663 -10.0081 -23.011 --14.2928 -9.28981 -22.7864 --14.622 -9.32766 -21.9654 --15.4609 -9.08563 -21.5394 --14.9906 -9.81174 -21.1056 --15.4468 -10.5336 -20.6228 --16.2313 -10.3123 -20.0868 --16.2319 -11.2729 -19.7649 --16.6859 -11.8916 -19.075 --16.927 -12.6145 -19.7155 --16.9531 -12.6272 -20.6408 --17.7344 -13.2578 -20.7883 --17.913 -12.7064 -21.6 --18.1478 -12.1159 -22.2931 --18.3638 -12.2596 -23.2903 --17.5398 -12.9241 -23.3422 --16.9219 -13.1488 -24.1986 --16.1453 -12.6816 -24.5282 --16.3012 -12.074 -25.3338 --17.1682 -11.5657 -25.2574 --16.7827 -11.3992 -24.2995 --16.805 -10.595 -23.7472 --16.979 -9.58756 -23.965 --17.9801 -9.79447 -23.9992 --18.737 -9.49676 -23.4689 --19.0239 -9.85684 -24.2792 --19.9232 -9.75607 -24.5774 --19.5831 -8.98415 -24.1508 --19.661 -8.17299 -23.6346 --19.6673 -7.59271 -22.7604 --18.8197 -8.17047 -22.5428 --19.6021 -8.47157 -21.9552 --20.0924 -8.69936 -21.1547 --20.9299 -8.69453 -21.7166 --21.9047 -8.83814 -21.4422 --22.3431 -9.27505 -22.3534 --21.7135 -9.63038 -23.0562 --21.8332 -10.2509 -23.8659 --22.1553 -10.8092 -23.0941 --22.8502 -10.6125 -22.494 --22.6154 -11.4535 -22.0124 --23.3619 -10.8822 -21.6113 --23.765 -11.3014 -20.8108 --24.6639 -11.7307 -20.813 --25.428 -11.6074 -21.4888 --26.3955 -11.5971 -21.8206 --26.1523 -11.7281 -22.7716 --27.0179 -11.3426 -23.0669 --26.9634 -10.5784 -22.413 --27.2861 -10.2866 -21.4654 --26.8363 -10.5299 -20.6647 --26.9097 -9.50756 -20.3791 --27.1278 -9.46589 -19.3715 --26.1943 -9.86101 -19.3362 --25.3057 -10.0108 -18.8345 --24.5033 -9.47037 -18.7209 --23.8669 -9.20356 -17.988 --24.7462 -8.80105 -17.6871 --25.5896 -9.22855 -17.351 --26.3723 -9.84887 -17.4124 --27.2702 -9.56371 -17.1608 --26.8104 -9.13884 -16.4298 --26.4391 -8.22466 -16.5798 --26.0149 -7.63125 -17.3873 --25.2429 -7.22345 -17.9171 --25.8362 -6.4754 -17.7596 --26.5077 -5.83769 -18.1638 --26.6268 -5.49826 -17.306 --25.9928 -4.83091 -17.7257 --25.1021 -4.45143 -17.7666 --25.5345 -4.48399 -16.7905 --24.7297 -3.9345 -16.8356 --24.7742 -3.82918 -15.8465 --24.6254 -2.93259 -16.1992 --24.7703 -2.64016 -15.2466 --24.6812 -2.11847 -14.4597 --24.0577 -1.35656 -14.6875 --23.7904 -0.4241431 -14.3231 --24.802 -0.5568621 -14.1906 --24.8938 0.4312349 -14.0624 --24.6982 0.7391499 -15.0138 --24.9986 1.6236 -14.944 --24.6976 2.40228 -15.4138 --23.8533 2.69883 -15.8672 --23.7851 3.32391 -16.6237 --23.3411 4.20477 -16.2493 --23.3219 5.18447 -15.9339 --22.608 4.99619 -15.3013 --21.6307 5.18695 -15.362 --21.1308 4.44205 -15.9118 --20.4701 4.49724 -16.6185 --19.769 3.9079 -16.1106 --20.1534 4.53928 -15.4809 --20.6205 4.81307 -14.5678 --21.4559 4.31778 -14.3558 --21.6635 3.67587 -13.6851 --22.2405 4.28041 -13.0975 --21.4879 4.08964 -12.4742 --21.1296 4.57688 -11.6783 --20.662 5.07129 -10.9763 --20.2084 5.91874 -11.1884 --19.9313 6.56748 -11.9144 --18.9791 6.35055 -12.1642 --19.4377 6.15448 -13.0086 --19.7982 6.70833 -13.7665 --19.5021 6.46394 -14.6596 --19.4139 5.94214 -15.4647 --20.178 6.35365 -15.928 --19.795 6.64048 -16.793 --20.5339 7.19839 -16.3763 --20.5668 8.23986 -16.2179 --21.0929 8.55873 -16.9661 --21.056 7.74213 -17.3765 --20.9171 6.99574 -18.0718 --20.3917 6.92095 -18.8965 --20.8656 6.54506 -19.7222 --20.7711 5.60833 -19.1868 --20.7956 4.66396 -19.3591 --19.9716 4.56344 -19.8737 --19.6444 3.92357 -20.6074 --20.5338 3.43975 -20.5846 --21.4432 3.0486 -20.9315 --21.9362 2.22176 -21.287 --22.7181 2.16909 -20.7533 --23.0335 2.12704 -21.7015 --22.7943 2.67014 -22.4827 --22.9792 2.8159 -23.5227 --22.6925 3.59502 -24.0588 --22.8564 3.99286 -23.1812 --23.726 3.97733 -22.7053 --23.9585 3.83454 -21.7641 --24.0741 4.63336 -21.1917 --23.4344 5.28648 -20.9849 --23.7612 5.58345 -20.0874 --23.7479 5.41741 -19.0851 --23.4083 6.37706 -18.8143 --22.7578 6.67618 -19.5322 --21.8896 7.08915 -19.2707 --20.9839 7.65923 -19.0314 --21.5056 8.22228 -18.3895 --21.8358 8.83121 -19.1545 --21.2657 8.81304 -20.0608 --20.3734 8.39484 -20.1079 --19.7451 8.80868 -20.787 --19.0078 9.34739 -20.8615 --18.7619 8.46071 -20.5085 --17.9873 8.51751 -21.1658 --17.9238 8.74931 -20.1631 --17.2434 9.17322 -20.8133 --17.1305 10.1747 -21.1052 --17.0711 10.7663 -21.929 --17.5075 9.98531 -22.3012 --17.918 9.26831 -22.7477 --18.7558 9.20298 -22.2065 --19.1259 8.47773 -22.8261 --19.0572 8.05679 -21.9958 --20.0142 7.83867 -21.8946 --20.6482 7.64938 -21.2025 --20.2936 6.82961 -21.1186 --19.5893 6.13442 -21.1855 --19.04 6.04146 -20.3806 --19.4064 5.40523 -19.7357 --18.9285 4.68237 -19.2603 --18.772 3.79084 -19.6315 --18.0238 4.43963 -19.8776 --17.4981 5.18689 -20.2765 --17.89 5.51775 -19.3983 --17.942 5.70685 -18.4713 --17.2388 6.3046 -18.0663 --17.1559 6.21823 -17.0456 --17.2415 6.62675 -16.1622 --16.65 6.24993 -15.4811 --15.8966 6.38638 -14.9041 --16.4956 7.26601 -14.838 --16.0754 8.17824 -14.8899 --16.1052 9.10075 -14.47 --15.2787 9.39428 -14.9988 --14.9405 9.86576 -14.1468 --15.1263 8.89361 -13.8579 --15.9627 8.79518 -13.2699 --16.6798 9.55212 -13.163 --17.1898 8.98911 -12.4809 --17.1412 9.8857 -12.0061 --18.0456 10.317 -12.2285 --18.6096 9.76251 -11.6178 --19.0585 9.07654 -12.1971 --18.278 8.73176 -12.724 --18.695 8.32951 -13.5667 --19.0279 7.75703 -14.2889 --19.7668 7.94318 -13.6453 --20.5726 7.8482 -13.129 --20.7747 7.83359 -12.1195 --21.5301 7.25414 -12.4182 --22.0507 6.63895 -11.8524 --22.0171 5.62346 -11.895 --22.8515 5.53636 -11.36 --23.1795 6.08835 -10.6236 --22.3673 6.622 -10.9429 --22.0987 7.50637 -10.4896 --22.4583 8.10702 -11.1537 --22.7733 7.4989 -11.8112 --23.7553 7.59364 -12.1028 --24.5385 7.1427 -11.673 --24.3001 7.24374 -10.7504 --24.3823 6.24303 -10.5902 --24.3256 5.28909 -10.4381 --24.6278 5.2566 -9.50308 --25.0899 4.5231 -9.00025 --26.1056 4.66216 -8.87191 --26.6834 4.23712 -9.61109 --27.0522 3.31012 -9.78979 --27.9259 3.47677 -10.1329 --28.8256 3.79478 -10.3104 --28.1853 4.58276 -10.4422 --29.0781 4.56081 -10.9264 --29.7343 4.09637 -11.6223 --29.8645 3.72661 -12.5412 --29.7336 3.17144 -13.3467 --28.8486 3.44988 -13.4144 --28.5823 2.96183 -14.2219 --27.7376 3.34989 -14.5927 --27.6846 4.39072 -14.5662 --26.8557 4.16152 -15.0154 --26.5218 3.40354 -15.4882 --26.9212 2.46093 -15.5852 --27.496 3.02821 -16.2372 --27.7631 3.9375 -16.4835 --28.3034 3.27866 -16.9815 --28.2603 2.34972 -16.6939 --27.8125 1.46746 -16.3593 --27.4149 1.39644 -15.3669 --27.6637 0.5254449 -15.8203 --27.4521 -0.2563051 -15.2981 --27.7041 -0.9512541 -15.9006 --27.6664 -0.9592731 -16.915 --27.2367 -0.3411821 -17.5441 --26.3403 0.03254033 -17.7512 --25.9827 -0.2765251 -18.6375 --25.9752 -0.06560697 -19.6272 --25.3768 -0.7243281 -19.9732 --25.8154 -0.3620421 -20.8284 --26.7138 -0.8464161 -20.6495 --26.7656 -1.71176 -21.1843 --26.5685 -2.16539 -20.322 --27.4715 -1.9368 -20.1124 --26.7582 -1.40019 -19.5209 --26.121 -1.39179 -18.7612 --26.7149 -1.95044 -18.142 --26.6465 -2.99615 -18.118 --26.5038 -3.00839 -17.0949 --26.0992 -2.25647 -16.57 --26.9217 -2.3942 -16.0472 --27.8172 -1.9629 -15.9825 --27.691 -2.67278 -15.3286 --28.5206 -2.98813 -14.9819 --28.3923 -3.03196 -13.9708 --29.0072 -2.29396 -14.0407 --29.1756 -2.43888 -13.0812 --29.652 -2.95745 -12.3988 --30.3465 -2.22577 -12.6085 --30.6343 -2.90817 -11.9464 --30.9873 -2.33286 -11.1772 --30.2171 -1.90371 -10.6774 --29.4698 -1.96255 -9.99046 --28.8714 -2.12037 -9.21182 --29.2458 -2.98706 -9.12135 --28.3165 -2.8964 -8.71837 --27.6719 -3.56916 -8.84936 --27.5315 -4.51781 -8.43869 --28.1978 -4.39197 -9.03523 --28.3224 -4.20856 -9.91141 --29.2247 -3.83851 -9.66929 --30.1615 -4.00294 -10.0349 --30.5792 -3.70021 -9.1717 --29.9744 -3.81461 -8.39494 --29.6471 -4.84823 -8.2906 --29.3276 -5.29837 -7.52392 --28.7411 -5.98852 -8.06335 --28.1203 -6.68548 -8.38002 --27.5502 -7.33137 -7.90733 --26.9833 -7.69181 -7.17488 --27.1692 -6.68796 -7.09935 --27.5463 -6.77892 -6.15545 --27.0843 -5.90896 -5.99587 --26.8035 -4.99696 -6.06111 --25.9209 -4.48508 -5.91199 --24.9408 -4.32956 -5.63025 --24.6067 -3.66141 -6.28557 --24.5375 -3.25885 -7.18129 --24.1135 -3.36204 -8.14449 --23.2281 -3.74447 -8.26723 --22.9438 -3.54474 -7.33406 --22.0956 -4.11682 -7.34574 --22.6368 -4.70593 -6.84575 --22.7251 -4.37976 -5.92943 --22.1072 -3.75443 -5.37541 --21.5451 -4.26216 -4.73994 --21.8676 -4.04217 -3.80814 --21.3239 -4.83183 -3.50418 --21.4021 -5.06487 -2.59724 --22.1271 -5.70024 -2.2488 --22.6547 -4.9874 -2.31272 --22.934 -5.67918 -2.94661 --23.6816 -5.95824 -3.5562 --23.784 -5.06972 -4.01338 --23.7705 -4.99249 -2.98449 --24.174 -5.50145 -2.22744 --24.5148 -6.23584 -2.78629 --23.6336 -6.63795 -2.80965 --23.7408 -7.18242 -1.97279 --23.5637 -8.16293 -1.6422 --23.1248 -8.71743 -0.9636129 --22.7494 -9.34704 -1.68109 --21.7475 -9.22428 -1.52062 --21.8432 -9.58775 -0.5700019 --21.0993 -10.2084 -0.4303749 --20.1693 -10.102 -0.4862069 --19.442 -10.1163 -1.1543 --19.5984 -9.30872 -1.72092 --19.78 -8.94724 -0.7901939 --19.219 -8.30481 -1.30817 --18.8594 -8.42836 -2.167 --19.8349 -8.32685 -2.29785 --20.0504 -9.20156 -2.72843 --20.5851 -10.0627 -2.44479 --20.5687 -10.9643 -2.03752 --21.5718 -10.9278 -1.89905 --21.518 -11.2736 -0.9153659 --21.4069 -11.7994 -1.71363 --21.969 -12.5137 -1.27429 --22.8333 -12.1605 -1.45836 --23.7243 -12.6779 -1.65155 --23.6564 -13.7049 -1.7039 --23.604 -13.7172 -0.7090639 --23.4119 -14.3982 0.02548502 --24.3577 -14.3871 0.03944372 --24.4985 -14.5549 -0.9035829 --24.8444 -15.431 -0.4577419 --25.6475 -14.8906 -0.7021109 --25.9562 -14.0475 -1.26335 --26.7976 -13.5948 -1.59723 --27.2995 -14.1695 -2.30216 --27.7743 -14.7383 -3.03548 --28.0544 -15.5547 -2.54447 --27.8334 -16.1241 -1.81521 --27.5888 -16.135 -0.8802419 --26.9404 -15.3167 -0.7427449 --26.8653 -15.9364 0.08066272 --26.0706 -15.4556 0.4948221 --25.6067 -14.7679 0.9731351 --25.4462 -13.9545 1.58306 --25.0399 -13.1577 1.15769 --25.2672 -12.3348 0.6995141 --25.7869 -12.5659 1.52162 --26.0478 -11.7249 2.06 --25.1009 -11.8928 2.09528 --25.3837 -11.3155 2.88302 --25.3943 -11.1769 3.89573 --24.4795 -10.9497 4.38772 --24.5039 -9.99064 4.14349 --25.3949 -10.0779 4.61474 --26.1865 -10.3106 5.23337 --26.0977 -9.61525 5.97599 --25.178 -9.67518 6.11553 --24.461 -9.7104 5.39108 --23.7357 -10.2595 5.78088 --23.9504 -11.1859 5.45311 --24.1436 -12.2091 5.45513 --24.1344 -13.1178 5.83205 --24.216 -13.3321 6.78767 --24.5114 -14.3347 6.60887 --23.565 -14.3017 6.33314 --23.4666 -14.9382 5.59089 --22.5205 -15.1254 5.69376 --21.9518 -15.2936 4.86378 --21.0152 -15.6423 4.63879 --20.8048 -14.8924 4.11101 --20.8347 -14.0539 4.67221 --20.7715 -14.5242 5.52782 --20.0098 -15.1266 5.34222 --19.4278 -16.0094 5.46612 --19.2671 -16.9669 5.72791 --18.8841 -16.6071 6.53155 --18.7367 -17.2537 7.29884 --18.4041 -17.4589 8.27543 --18.7058 -17.7103 9.19448 --19.2236 -18.1289 9.89915 --18.6684 -18.0592 10.7555 --18.3369 -17.5656 11.5327 --19.0581 -17.4156 12.2669 --18.7819 -18.0584 13.0634 --17.929 -18.373 13.5768 --17.3029 -17.7252 13.0988 --17.9428 -17.306 13.7603 --17.9521 -16.4526 14.2408 --17.2988 -16.143 13.6366 --16.3052 -15.8037 13.5681 --15.5476 -15.1807 13.5569 --15.9253 -14.9494 12.5818 --16.2534 -14.3944 11.8909 --16.8939 -13.6725 11.7425 --17.7469 -14.2887 11.7164 --18.7794 -14.1501 11.7972 --18.6372 -13.4653 12.5188 --19.3636 -13.1087 12.0196 --20.3571 -13.0839 11.9352 --21.1263 -13.6909 12.1855 --21.8292 -13.0317 12.0364 --21.8385 -13.6053 11.1961 --21.5903 -14.4481 10.715 --20.8676 -14.9772 10.9795 --21.1673 -15.4593 10.1499 --20.9148 -16.2147 9.59287 --20.8382 -16.6032 10.5589 --20.6283 -16.3808 11.4997 --21.3657 -16.1675 12.1776 --20.8605 -16.8955 12.6522 --21.0447 -17.8908 12.9839 --21.3973 -18.5855 12.2955 --20.6589 -18.279 11.6545 --19.8586 -18.8825 11.7498 --18.9661 -18.6813 11.4107 --18.7595 -19.2177 12.1729 --18.5484 -19.8531 12.905 --19.5634 -19.9964 13.0224 --20.3051 -20.6907 12.939 --19.7244 -21.5264 12.9207 --18.9719 -21.3214 13.5234 --18.4637 -21.9871 14.0377 --17.8017 -22.3104 13.5105 --17.3343 -21.4535 13.5202 --16.3115 -21.4311 13.3609 --16.6297 -21.852 12.5159 --15.9962 -21.0336 12.4124 --15.0484 -20.7638 12.5325 --14.0627 -20.6744 12.6968 --13.8441 -20.0664 13.4683 --13.104 -20.5765 13.0934 --12.1883 -20.3204 13.4098 --11.5591 -20.3789 14.1527 --11.2895 -21.3743 14.0379 --11.9626 -21.2837 14.7753 --11.4696 -22.1592 14.6469 --10.9447 -22.0515 15.4943 --10.5079 -22.9447 15.2828 --10.7278 -23.796 14.8563 --10.7421 -24.6517 14.3642 --11.1529 -24.0305 13.6006 --11.5962 -23.4798 14.2489 --12.299 -23.211 14.8693 --13.1839 -22.7269 15.0591 --13.2492 -22.8073 16.0282 --12.8923 -22.2384 16.7674 --13.012 -21.2766 16.393 --13.9915 -21.6347 16.2412 --13.6089 -21.1342 15.5023 --13.1324 -21.0067 14.5818 --12.7497 -20.4532 15.3168 --12.2761 -19.6925 14.8657 --12.0728 -19.1457 15.6102 --12.9825 -19.4205 15.4093 --13.9045 -19.4558 15.8422 --14.7193 -19.7738 16.4446 --14.2653 -19.4316 17.254 --15.1146 -18.9917 17.728 --15.5661 -19.5924 17.1626 --16.3288 -20.1362 17.5054 --16.994 -20.8572 17.4288 --17.4274 -20.8904 16.5199 --17.6577 -19.9385 16.5808 --18.6032 -19.6533 16.3646 --19.5205 -19.5256 15.9222 --18.8349 -19.2105 15.1948 --19.2482 -19.1882 14.3209 --20.1591 -18.7486 14.4798 --20.3373 -19.7321 14.5778 --20.6573 -19.7873 15.5689 --20.8237 -20.7689 15.5374 --21.5217 -21.3051 15.2584 --21.9278 -22.1577 14.8761 --22.6444 -21.4355 15.2531 --23.1584 -21.0337 16.0264 --23.0232 -20.8485 16.95 --23.6428 -20.0754 16.7791 --24.4553 -20.3345 16.2629 --24.9368 -19.5604 16.5357 --24.4211 -18.7356 16.6847 --25.2904 -18.2277 16.8456 --25.4538 -17.26 16.5058 --26.171 -16.9013 15.876 --25.7376 -15.9631 15.9395 --26.1431 -15.6236 15.1244 --26.0883 -15.0571 14.3439 --26.3336 -14.0926 14.1812 --26.2734 -14.1292 13.2455 --25.4074 -13.7129 13.3116 --26.1322 -13.1317 13.5918 --27.0469 -13.4303 13.2943 --27.9957 -13.191 13.6699 --28.0827 -12.9088 14.5878 --27.2764 -12.4171 15.0245 --27.3657 -11.5363 15.5231 --26.6972 -11.2559 16.2733 --26.6698 -12.2093 16.1537 --26.1697 -12.219 15.3311 --26.4021 -12.0994 14.3754 --26.1615 -11.679 13.436 --25.5072 -11.8015 12.7364 --24.6673 -12.06 12.2173 --23.7025 -11.6135 12.1575 --23.285 -10.9902 11.5062 --23.1126 -11.5867 10.7076 --23.5537 -12.5054 10.9306 --23.8663 -13.5064 10.8958 --24.5095 -14.303 10.9756 --23.9126 -14.7005 11.7059 --23.3533 -15.5691 11.7906 --22.7966 -15.6796 12.5884 --22 -15.4936 13.1441 --22.8068 -15.4745 13.7714 --22.5884 -15.9992 14.6084 --22.1379 -16.8288 14.7241 --21.5285 -16.7903 15.4752 --20.6366 -16.747 16.0173 --20.0355 -16.2817 16.634 --19.0982 -16.565 16.6498 --18.5463 -17.0372 17.2952 --18.2818 -18.0402 17.5299 --17.737 -17.8907 16.7918 --16.7876 -18.1121 16.7343 --16.4419 -18.964 17.2723 --16.2805 -18.551 18.1721 --16.8584 -19.2654 18.2119 --17.3122 -20.1372 18.3085 --18.2512 -19.9257 18.5022 --18.7986 -19.3183 19.1464 --19.5851 -19.0391 19.6614 --20.3504 -19.4437 20.1835 --20.5525 -18.6696 20.6966 --21.2067 -18.5027 20.0739 --20.797 -17.8698 19.3874 --21.5811 -18.0503 18.7517 --22.4921 -17.707 18.7149 --22.4027 -18.1117 19.5833 --22.6112 -17.3828 20.2676 --21.7865 -16.9157 20.3254 --21.5787 -17.4157 21.1869 --21.5131 -17.4152 22.1062 --22.3403 -16.8677 22.1879 --21.7466 -16.014 22.1118 --22.0557 -15.4338 22.8854 --21.994 -14.4361 23.1085 --21.4903 -13.9457 22.4406 --20.4903 -14.012 22.0919 --20.0846 -13.4732 21.3579 --19.4658 -13.2444 20.5956 --18.9733 -12.4195 20.5214 --18.6361 -11.7144 21.15 --18.6892 -10.8799 20.6117 --17.7894 -10.4831 20.4078 --17.6217 -10.3245 19.4129 --18.5027 -10.2979 18.8875 --17.9305 -11.0514 18.465 --17.6904 -11.5552 19.2858 --18.4133 -12.2878 19.4562 --17.8725 -12.7589 20.0785 --17.4596 -13.2801 20.9618 --18.1337 -13.6603 21.5942 --18.3444 -14.6398 21.6665 --18.2308 -15.501 21.2293 --17.3258 -15.1668 20.9423 --16.9849 -14.3486 20.596 --17.3797 -13.8064 19.8859 --16.6583 -13.2558 19.8958 --16.0322 -13.4125 19.1404 --15.3341 -12.6801 19.0193 --15.4397 -13.3465 18.1972 --14.5927 -13.7878 18.2811 --13.781 -14.3821 18.1964 --13.3763 -15.1586 17.7349 --14.0932 -15.6389 17.2564 --13.9407 -16.185 18.1581 --14.2897 -17.0431 17.9353 --14.8107 -17.1079 17.0567 --14.9836 -16.4462 16.384 --15.1414 -17.1592 15.7517 --15.8036 -17.2972 14.9962 --16.0969 -16.4274 14.6547 --15.514 -16.9957 14.0159 --14.8127 -17.4236 14.5469 --14.55 -18.3656 14.3801 --14.4733 -19.2259 14.7652 --15.4649 -19.064 14.6034 --15.6662 -18.8711 13.6296 --15.9454 -19.7936 14.0393 --15.6533 -20.5896 14.4661 --15.4067 -21.2956 15.1713 --15.6371 -22.186 15.6411 --15.2899 -23.0906 15.668 --15.0702 -22.9481 14.7001 --15.8364 -23.0486 14.0812 --16.8405 -22.729 14.0058 --17.3164 -23.213 13.2862 --18.142 -23.5531 12.9598 --19.063 -24.0638 12.819 --18.926 -24.9774 12.3338 --17.9582 -24.7229 12.0608 --16.9392 -24.7838 11.8896 --16.8896 -24.1334 12.6942 --16.9457 -23.6763 11.7814 --16.7802 -24.1677 10.9519 --16.553 -24.1677 9.96368 --16.867 -24.2428 9.03106 --15.9881 -23.8607 8.73761 --16.152 -24.4616 8.03724 --16.3945 -23.8817 7.24581 --16.7537 -24.1899 6.33066 --17.4032 -23.4182 6.5211 --17.406 -22.5961 7.12925 --16.5341 -22.4752 6.7605 --16.8892 -22.6667 5.87923 --17.3553 -22.4494 4.98818 --18.0102 -22.6108 4.21594 --17.2798 -23.1635 3.77436 --16.6265 -23.8049 4.17177 --16.505 -24.2144 5.04199 --15.9567 -24.8943 5.4971 --15.347 -25.3652 6.20004 --15.0025 -24.5023 6.52599 --14.2681 -24.1568 6.01331 --13.3886 -24.5329 6.25802 --13.2841 -25.3968 5.79701 --12.5842 -25.9677 5.29897 --11.9655 -26.1404 6.01336 --11.7533 -26.9817 6.44744 --11.5911 -27.9659 6.59363 --12.2713 -28.4011 7.19685 --13.0167 -28.2581 6.48996 --13.4544 -27.3787 6.65791 --14.3005 -26.8613 6.58845 --14.3922 -26.0477 7.06044 --14.0706 -25.6242 7.78914 --13.465 -26.3361 7.42795 --13.2916 -26.7711 8.32618 --13.2629 -27.4941 9.00212 --12.8385 -28.2732 9.32759 --12.0129 -28.0631 9.8657 --12.4833 -28.4626 10.6264 --12.4033 -29.2338 11.2593 --11.7663 -29.0647 12.0628 --11.0853 -28.3129 12.1202 --11.4432 -28.4734 13.0569 --11.8124 -27.7118 12.4426 --11.3759 -26.9726 13.0097 --10.7024 -26.2411 12.7046 --10.1676 -27.0021 12.3404 --9.33749 -26.8593 12.8543 --8.68249 -27.4808 12.3361 --7.72813 -27.4037 12.543 --7.70318 -26.5052 13.1014 --7.47899 -26.3807 12.0972 --7.94657 -25.5057 12.306 --7.99804 -24.7211 12.9444 --7.06884 -24.3353 13.0986 --7.52057 -23.5684 13.4719 --6.4991 -23.3537 13.4791 --5.67189 -23.5212 12.927 --5.41447 -24.1764 12.2397 --6.12909 -24.6829 11.9207 --6.73531 -25.0746 11.2408 --7.28631 -25.5997 10.5006 --7.61487 -26.1817 9.72923 --7.78173 -25.2934 9.26495 --6.99246 -24.8107 9.08603 --6.62649 -24.1273 9.64255 --5.68124 -24.193 9.48956 --4.83651 -24.0197 9.11793 --4.61761 -24.5427 8.33205 --4.11979 -24.9814 7.58152 --4.15021 -25.6946 6.91754 --5.03723 -26.1731 6.9267 --5.47597 -27.0965 6.88921 --4.99915 -27.4012 7.68266 --5.53606 -26.7236 8.19024 --6.54216 -26.9328 8.37616 --6.99211 -27.4364 7.71676 --7.38671 -28.3599 7.35999 --7.8555 -27.5988 6.95629 --8.35456 -26.8653 6.42789 --8.28665 -26.0962 5.80234 --9.23205 -26.4384 5.87059 --9.51788 -26.1555 6.81829 --9.07878 -26.6719 7.53198 --9.28952 -26.0168 8.26427 --9.65753 -25.2936 8.82026 --9.50596 -24.2894 8.49566 --8.83624 -24.4706 7.83024 --7.95976 -24.055 7.97713 --7.88607 -23.2767 7.33717 --7.42865 -22.7217 6.70699 --8.09596 -23.0572 6.00346 --8.95418 -23.473 6.39012 --9.3165 -24.2745 6.94998 --10.2881 -24.3344 6.97775 --10.7448 -25.1476 7.23885 --11.5631 -25.0172 6.8082 --12.2475 -24.3676 7.16706 --13.0819 -24.6389 7.5666 --14.0012 -24.3454 7.47721 --14.3827 -23.8045 8.26867 --14.0679 -24.0224 9.24947 --13.8202 -23.0809 9.06259 --13.4141 -22.1905 8.95065 --12.7452 -22.7677 8.52214 --11.8881 -22.2578 8.43814 --12.5483 -21.4479 8.46872 --12.851 -21.4677 7.49163 --12.9582 -20.536 7.69096 --13.825 -20.7836 7.25713 --14.2753 -20.2822 6.55418 --13.5163 -19.7728 6.68312 --12.7233 -19.3739 6.36414 --12.2661 -20.2379 6.45753 --11.5988 -19.9514 7.11634 --10.7939 -19.5645 7.50264 --10.1618 -20.1686 7.08363 --9.9247 -20.4212 6.18356 --10.2284 -19.5664 5.64438 --10.5442 -18.6805 5.09204 --10.1762 -18.2118 5.97434 --10.8134 -17.6876 6.54978 --11.2323 -16.7288 6.48077 --11.3677 -16.3823 7.35604 --11.1453 -16.7198 8.30394 --12.0877 -16.6145 7.9436 --12.9975 -16.6557 7.45222 --12.9982 -17.2788 8.20977 --13.5021 -17.6291 7.44686 --13.4891 -18.5064 7.05224 --14.1053 -17.9478 6.47906 --14.6324 -18.1926 5.67485 --15.5372 -18.696 5.69861 --15.6554 -17.7038 5.57472 --15.8988 -17.0734 6.30473 --15.2031 -16.5114 5.78592 --15.328 -16.5237 4.87456 --14.4384 -16.1358 4.979 --13.738 -16.281 5.7085 --13.1559 -15.553 5.9372 --14.107 -15.3993 6.05629 --14.5699 -15.0644 6.81135 --14.1732 -14.1299 6.98683 --13.9006 -14.8216 7.69782 --14.8362 -15.0377 7.73358 --15.2494 -15.8888 8.02317 --15.441 -16.023 7.08581 --16.2723 -16.1634 6.61066 --16.2955 -15.4056 5.97924 --16.152 -15.8768 5.0707 --17.1057 -15.7198 4.79409 --17.7617 -15.9428 5.45625 --18.0114 -16.286 4.60124 --17.1727 -16.8631 4.68151 --17.6949 -17.623 5.17391 --17.2023 -18.4895 5.26712 --17.047 -18.0075 6.11938 --17.9232 -18.2383 6.53618 --17.1476 -18.8953 6.88663 --17.9367 -18.8557 7.52722 --18.8318 -18.9422 7.14218 --19.7401 -19.3098 7.28826 --19.1996 -19.8847 7.9638 --18.5398 -20.3548 8.51733 --18.1975 -20.754 7.7049 --17.662 -21.0949 8.45369 --16.7077 -20.7471 8.66188 --16.2248 -21.3278 8.01383 --15.2823 -20.8271 8.07027 --14.8112 -19.9347 7.80203 --15.212 -18.994 8.21173 --15.3186 -18.6193 9.13512 --14.9647 -17.7391 9.35845 --15.2644 -18.0987 10.2124 --14.375 -18.3946 10.7023 --13.3405 -18.1941 10.8595 --12.6917 -18.8627 11.2491 --13.0693 -19.5194 10.5889 --13.2702 -20.422 10.9583 --12.5535 -20.6783 10.3192 --12.1998 -21.6036 10.7328 --12.5562 -22.3532 11.3133 --13.354 -22.4882 12.0326 --13.9429 -22.8689 12.7318 --13.0382 -23.2082 13.0815 --12.4436 -23.428 12.3464 --11.7385 -23.0571 11.6751 --11.4078 -22.9099 10.7626 --10.5413 -23.2801 11.1334 --10.2565 -24.2312 11.2577 --9.68239 -24.1788 12.0454 --10.3905 -23.4431 12.2075 --9.90236 -23.1593 13.028 --9.16788 -22.5631 13.2756 --9.15498 -21.6045 13.3775 --10.104 -21.3457 13.3369 --9.89748 -21.2044 14.3275 --9.23217 -20.4627 14.3614 --8.51968 -20.2167 15.0205 --7.68666 -20.3247 14.444 --7.92769 -20.3738 13.4745 --8.39157 -20.2988 12.5319 --8.83479 -19.4594 12.1655 --9.6842 -18.8926 11.9347 --10.2479 -19.4202 12.5913 --10.5801 -20.2817 12.907 --9.79529 -20.475 12.3211 --9.67152 -20.814 11.401 --9.00982 -20.3376 10.8706 --8.4768 -21.1685 10.6208 --7.67661 -21.0306 11.2776 --6.99726 -21.0987 11.9833 --6.53079 -21.9344 12.2905 --7.06129 -22.6589 11.8483 --7.50473 -23.1309 11.0706 --7.56649 -23.5013 10.1628 --8.16134 -22.7726 10.3414 --8.41355 -22.1358 9.63778 --7.63565 -22.068 9.02319 --7.02765 -21.8009 8.27645 --6.54382 -21.4861 7.44843 --6.56549 -20.6385 6.94967 --6.94432 -19.8355 7.3074 --7.21638 -19.9444 8.27236 --7.58838 -20.2023 9.16827 --8.4904 -20.4526 8.84445 --8.15222 -21.077 8.21029 --8.96232 -21.7121 8.00589 --9.52266 -22.4849 7.61783 --9.62458 -22.5674 6.63579 --10.018 -21.6277 6.55751 --10.616 -22.1384 7.2223 --11.2484 -22.0098 6.36159 --11.2696 -21.0791 5.91874 --12.1994 -21.4702 5.76509 --12.8321 -21.6355 4.97413 --13.1821 -21.5384 4.06886 --14.0043 -21.1221 3.71267 --13.7598 -20.6485 2.95362 --14.6706 -21.0981 2.80594 --15.3308 -21.0423 3.52278 --16.0334 -20.3948 3.16527 --15.6037 -20.7701 2.34816 --15.4398 -21.0736 1.37482 --14.5664 -20.7507 0.9463291 --14.2682 -20.8852 0.01858372 --13.5598 -21.3331 -0.5194279 --13.3889 -21.3806 -1.53008 --13.221 -20.4881 -1.12524 --13.3949 -19.7353 -1.7655 --12.4829 -20.0615 -2.02771 --12.6649 -19.8074 -2.93458 --12.7942 -20.3404 -3.8572 --12.9722 -19.3794 -3.84331 --13.776 -19.6413 -4.40887 --13.1151 -20.2232 -4.85247 --12.2432 -20.6669 -4.95343 --12.8731 -20.819 -5.68872 --12.8724 -20.5833 -6.65003 --12.1177 -20.7313 -7.23155 --11.9441 -19.7531 -7.05954 --11.224 -19.495 -7.71541 --10.856 -19.1028 -8.52595 --11.3479 -19.8051 -8.9675 --10.7873 -20.3108 -9.7458 --11.0878 -20.6928 -10.5823 --11.6754 -21.5731 -10.7885 --12.4922 -21.2441 -11.1545 --12.6379 -20.2787 -10.9958 --13.2944 -19.9427 -10.3066 --13.278 -19.0142 -10.4932 --12.8489 -18.325 -9.94689 --13.1326 -17.6801 -9.21585 --12.6 -16.8763 -9.5432 --12.5673 -16.5999 -10.4984 --12.3289 -16.7772 -11.4412 --11.6131 -16.0952 -11.3532 --11.9656 -15.3665 -10.8125 --12.2511 -14.9777 -9.96247 --13.0461 -15.0876 -9.38049 --13.8361 -15.1606 -8.79472 --14.1214 -14.8897 -7.90009 --14.5047 -15.2207 -7.13997 --14.8039 -16.0133 -6.65692 --13.8165 -16.0261 -6.58335 --13.7425 -16.9206 -6.17175 --13.8782 -17.721 -6.69159 --14.4253 -18.263 -7.3693 --14.7873 -19.2154 -7.64236 --14.4434 -19.1845 -6.64762 --15.3359 -18.5956 -6.70453 --16.1349 -19.0441 -7.17505 --16.7457 -18.9961 -7.89677 --16.503 -19.9239 -8.22841 --15.9415 -19.8744 -9.02668 --15.995 -20.8236 -9.17704 --15.5528 -21.0666 -10.0479 --14.7764 -21.6959 -10.0796 --14.0092 -22.3424 -10.0379 --14.7596 -22.7696 -9.46997 --14.4478 -23.6251 -9.09634 --13.909 -22.8932 -8.68726 --14.2586 -21.8985 -8.78402 --14.3306 -21.7199 -7.79238 --13.7608 -22.4404 -7.64928 --14.4073 -23.0971 -7.35915 --14.2086 -24.1782 -7.57188 --13.9273 -24.9503 -8.03676 --13.347 -24.4604 -8.61005 --13.0951 -23.6118 -9.09704 --12.5978 -22.8234 -9.49982 --12.1433 -22.1701 -8.9156 --12.5837 -21.4307 -9.39614 --13.4584 -21.1117 -9.06271 --12.8076 -20.6945 -8.41343 --12.5209 -21.6032 -8.07223 --12.0999 -22.0736 -7.26527 --12.0653 -23.0643 -7.17083 --11.101 -22.6429 -7.35272 --10.6343 -23.5125 -7.61482 --10.4575 -22.7285 -8.21005 --9.96988 -23.5058 -8.53786 --10.5366 -23.2984 -9.29094 --9.88833 -22.4993 -9.1612 --9.26189 -22.4335 -9.88935 --9.55457 -23.4853 -9.7156 --8.90766 -24.1433 -9.38025 --9.01619 -25.1001 -8.99852 --9.67157 -24.878 -9.71847 --9.82782 -24.8393 -10.6609 --9.44734 -24.0063 -11.1339 --10.3723 -23.7731 -11.5216 --11.2876 -23.3968 -11.4059 --11.531 -22.9328 -12.1825 --11.4163 -22.02 -12.5226 --10.4566 -22.3641 -12.6166 --10.6108 -21.3649 -12.8519 --11.1795 -20.8355 -13.5105 --10.9386 -20.3124 -12.7109 --11.1902 -19.4211 -13.0419 --10.9048 -18.526 -12.7767 --11.2434 -17.9221 -12.0505 --10.2955 -17.6203 -12.1797 --9.92415 -16.8283 -12.6878 --9.12948 -16.7316 -12.1084 --9.27972 -16.6311 -11.1319 --9.42417 -16.4717 -10.1605 --10.1302 -16.0325 -10.7755 --9.65797 -15.2152 -10.3101 --9.02813 -15.4776 -11.0147 --8.61998 -14.943 -11.8026 --8.14703 -14.9286 -10.914 --7.77494 -15.1843 -10.0007 --7.96588 -15.1283 -9.08874 --7.11457 -14.8896 -8.63949 --7.19579 -14.7987 -7.66504 --7.017 -14.6114 -6.74066 --6.35252 -15.3321 -6.56384 --5.61036 -15.9225 -6.27199 --5.99849 -16.353 -5.45015 --6.54826 -17.0565 -5.80272 --6.25956 -18.0303 -6.06956 --7.13261 -17.7163 -6.47061 --6.62804 -17.4804 -7.24971 --7.15244 -17.5008 -8.10202 --7.63518 -17.2121 -8.94411 --8.28479 -17.6428 -9.52161 --7.30211 -17.8117 -9.60037 --7.37105 -18.7661 -9.06496 --7.07755 -18.9179 -10.0825 --6.28563 -18.8405 -10.7027 --5.58628 -19.568 -11.0817 --5.79526 -20.4977 -10.8608 --6.27432 -20.409 -11.744 --7.24757 -20.6862 -12.018 --8.15805 -20.5775 -12.2194 --8.31647 -20.3899 -11.2231 --8.29053 -20.3758 -10.3001 --8.67418 -21.2769 -10.0863 --8.48523 -21.8136 -9.27615 --7.64932 -21.5046 -9.67972 --7.11744 -22.2369 -9.48083 --7.828 -22.848 -9.8071 --7.89367 -22.5407 -8.87451 --8.26425 -22.9456 -8.03499 --8.37579 -23.7695 -8.56829 --8.50131 -24.3071 -7.75776 --8.49888 -23.7913 -6.8924 --9.17588 -24.5362 -6.52647 --9.50766 -25.3503 -6.04282 --8.96764 -26.0578 -6.2432 --8.11769 -26.233 -6.75096 --7.10561 -26.2423 -6.81527 --6.76705 -25.4356 -7.14745 --7.40931 -24.844 -7.53426 --6.69106 -24.4561 -8.01994 --6.02256 -23.8157 -7.67025 --6.20572 -23.0797 -7.12119 --6.08308 -22.7013 -6.21072 --5.68986 -23.5723 -6.06144 --4.70475 -23.5465 -5.7099 --3.73891 -23.7694 -5.58015 --3.82096 -24.697 -5.15173 --3.18043 -25.1851 -5.79163 --3.22962 -26.014 -6.3186 --3.98791 -26.1603 -7.02967 --4.04843 -27.138 -7.27386 --3.73774 -27.3562 -8.26264 --2.93542 -27.4988 -7.53847 --2.15808 -27.4925 -6.85493 --1.43666 -27.2389 -7.52501 --1.13951 -26.643 -8.25546 --0.725724 -26.3944 -9.10349 --0.472588 -27.2314 -8.7066 -0.499898 -27.6188 -8.75347 -0.143184 -28.1725 -9.44328 -0.136604 -28.2008 -10.3848 --0.11103 -29.1345 -10.6821 --0.934206 -28.8613 -11.0161 --0.13751 -28.461 -11.4908 --0.981858 -28.3806 -12.0691 --1.13454 -27.3521 -12.084 --1.12787 -27.7758 -13.0637 --0.819436 -26.8047 -13.0455 --1.80558 -26.7112 -12.7577 --2.45577 -26.1518 -13.1337 --3.34388 -25.5549 -13.2242 --2.76254 -24.84 -13.6323 --3.24447 -24.0743 -14.0482 --3.79388 -23.4323 -13.5969 --4.59307 -22.9295 -13.2195 --3.94612 -22.1821 -13.0333 --3.36086 -21.5246 -12.4689 --3.86109 -21.0096 -13.2093 --4.74792 -20.6364 -13.1366 --5.74703 -20.6531 -13.24 --5.88603 -21.2075 -14.0374 --6.86543 -21.1261 -14.3301 --7.12213 -21.9691 -14.6901 --7.85535 -22.457 -15.211 --8.31898 -23.165 -14.7588 --8.9423 -23.5721 -14.0914 --9.42133 -22.7836 -13.924 --9.69196 -22.3709 -14.8085 --10.202 -21.5466 -14.5286 --10.0143 -20.8813 -15.2666 --10.3761 -20.4542 -16.1064 --10.9596 -20.2244 -15.3272 --10.3723 -19.401 -15.3935 --11.279 -19.1054 -15.2567 --11.936 -19.0337 -16.0444 --12.3857 -19.6689 -15.4527 --13.4088 -19.5879 -15.6301 --13.5709 -19.561 -14.6339 --12.8504 -20.2059 -14.2538 --12.3849 -21.0689 -14.5911 --12.9318 -21.8604 -14.2797 --13.533 -22.6388 -14.0402 --13.7299 -23.3735 -14.7526 --13.2148 -24.215 -14.7948 --14.1174 -24.6117 -14.9603 --14.6346 -24.4306 -14.1159 --14.7008 -23.5476 -13.7352 --15.36 -22.9131 -14.0506 --15.3866 -22.1889 -14.646 --15.3568 -21.2775 -14.9564 --16.0829 -20.8157 -14.4074 --16.9192 -20.6079 -13.8993 --16.7569 -20.3645 -12.9324 --16.8299 -19.282 -12.9742 --16.6276 -18.8496 -13.851 --15.9906 -19.6322 -13.869 --15.5251 -19.0013 -13.2945 --14.7471 -19.6809 -13.5244 --14.2373 -20.5787 -13.7725 --14.967 -21.0627 -13.3746 --15.5325 -20.5066 -12.7205 --15.2301 -20.545 -11.7359 --15.8551 -19.952 -11.1761 --16.0745 -19.6756 -10.2686 --16.5242 -18.7647 -10.1876 --16.5984 -17.723 -10.2773 --16.5008 -17.1923 -11.1768 --16.3464 -16.9284 -12.1925 --15.34 -17.0308 -12.0289 --15.1819 -16.0599 -12.12 --14.4238 -16.0075 -11.3475 --13.4576 -16.3736 -11.4686 --14.1803 -16.5862 -12.1421 --14.5338 -17.0523 -12.8609 --14.107 -17.0137 -13.7309 --13.2044 -16.7527 -14.1259 --13.3583 -15.8632 -14.5897 --12.5531 -15.6829 -15.0489 --12.4227 -14.6678 -15.1679 --11.5565 -14.9995 -14.803 --11.6983 -15.9886 -14.5967 --11.362 -16.1785 -13.6542 --11.0492 -15.9417 -12.7086 --10.6 -15.1744 -13.0968 --10.1666 -14.7475 -12.2688 --9.44794 -15.0493 -12.8736 --8.49653 -14.8824 -13.247 --8.81841 -14.1996 -12.5821 --7.96716 -14.0308 -13.0033 --8.43431 -13.7718 -13.7615 --7.65446 -13.1659 -13.5363 --8.34226 -12.5435 -13.2238 --8.52802 -11.5937 -13.1017 --9.30574 -11.2003 -13.6291 --9.80624 -10.3499 -13.4331 --10.0444 -9.69738 -14.1297 --10.0754 -9.81018 -15.1363 --9.8795 -9.16093 -15.8663 --10.5429 -9.83804 -16.2578 --11.5259 -9.68728 -15.8694 --11.6962 -9.94201 -14.951 --11.4894 -9.24164 -14.2768 --11.8353 -9.35848 -13.3738 --12.2148 -8.90278 -12.4119 --11.9745 -8.97873 -11.439 --11.8663 -8.98779 -10.4354 --12.3039 -9.67367 -9.9081 --12.9551 -10.3449 -9.65211 --13.8853 -9.87676 -9.56722 --14.3192 -10.3577 -10.2371 --14.7295 -11.0798 -10.6773 --15.579 -11.2043 -10.1358 --16.2706 -10.8584 -10.8387 --17.1044 -10.4235 -10.5238 --17.8584 -10.2669 -9.9036 --17.6818 -10.1205 -8.9502 --16.7673 -9.78922 -8.76368 --16.5064 -8.94285 -8.11516 --16.1621 -8.73573 -8.99555 --15.6864 -7.86448 -8.75967 --16.6297 -7.47522 -8.89807 --17.5751 -7.63204 -8.72659 --17.4796 -8.54748 -8.50572 --17.4467 -8.82631 -7.52997 --18.1386 -8.13692 -7.19666 --19.1017 -8.02345 -7.49203 --19.9528 -7.95476 -7.03812 --20.1486 -8.64701 -6.33458 --20.2513 -7.94858 -5.68077 --19.729 -7.45329 -4.92872 --20.2646 -7.01327 -4.22355 --19.3784 -6.46367 -4.30845 --19.6552 -6.43267 -3.30225 --20.3752 -6.4752 -2.61933 --20.776 -6.42029 -1.72763 --21.1992 -6.40713 -0.7997119 --20.391 -6.3823 -0.1923939 --19.8198 -5.55654 0.01164772 --19.1724 -4.82056 -0.1785469 --19.3771 -3.90495 -0.3838039 --19.3791 -3.87271 0.5837311 --18.6646 -4.46205 0.9876451 --17.9089 -3.84488 1.21453 --17.0382 -3.58044 0.7685451 --16.2756 -2.96242 1.00736 --15.7662 -3.22111 0.1551691 --14.8394 -2.91861 0.2195821 --14.1003 -2.99436 -0.4231549 --14.3107 -3.87486 -0.6035919 --14.812 -3.99221 0.1947461 --15.6618 -4.32746 0.5983531 --16.0432 -4.55389 1.54497 --15.3625 -5.18534 1.5587 --15.6738 -5.06168 2.49132 --15.9402 -4.59686 3.35144 --16.6698 -4.91667 3.90083 --17.3155 -4.72286 4.67708 --17.2938 -5.25495 5.53783 --17.0234 -4.6354 6.26558 --16.1578 -4.90776 5.81193 --15.2355 -4.47531 5.85946 --15.8973 -3.788 5.75904 --15.7798 -2.95246 6.2692 --15.7483 -2.50349 5.35126 --15.4331 -2.94906 4.50676 --16.0557 -2.58374 3.81593 --15.8787 -3.04676 2.96388 --15.9972 -2.29615 2.30121 --16.1267 -1.97578 1.42077 --16.8369 -1.3167 1.28679 --16.058 -0.7835421 1.49372 --15.6832 -0.7113371 2.41064 --15.0327 -1.15419 3.06755 --14.3452 -1.90395 3.34137 --13.4261 -1.52129 3.35235 --12.9898 -2.33326 3.07922 --12.4202 -2.98834 3.49489 --13.2636 -2.87704 4.07157 --13.6832 -2.86589 4.91188 --12.8038 -2.44596 5.31538 --12.7799 -3.32537 5.71349 --12.6386 -4.29337 5.58884 --11.9486 -4.84216 5.12124 --11.2765 -5.29368 4.52103 --11.1398 -4.35515 4.81135 --10.6339 -4.96699 5.42908 --9.79203 -4.62082 5.97331 --9.17254 -5.16942 5.43182 --8.78006 -4.42862 5.97138 --9.26452 -3.6096 5.56715 --9.93569 -3.25498 5.03078 --9.96967 -2.55754 5.70166 --10.5474 -3.33241 5.91895 --11.086 -4.09027 6.03541 --11.7119 -4.69089 6.46124 --10.8575 -4.95048 6.9115 --10.4807 -5.78502 7.28742 --9.58549 -5.34867 7.25215 --9.39893 -5.05111 8.2133 --10.0505 -4.36912 8.68728 --10.8147 -4.89375 8.33165 --11.0356 -5.73451 8.73633 --11.0966 -5.94194 9.75565 --10.5275 -6.41378 10.374 --9.87853 -6.01013 11.026 --10.4758 -5.15619 11.0545 --10.0132 -4.27231 11.3602 --9.08272 -4.01094 10.9746 --8.90522 -4.93951 11.3952 --8.33723 -5.72516 11.1234 --9.023 -5.77277 10.3776 --8.56447 -5.80485 9.44343 --8.3043 -6.42847 8.65353 --7.51808 -6.83428 9.20507 --6.70502 -6.78155 8.43065 --6.71977 -5.86244 8.04901 --6.62272 -4.8802 7.89203 --5.64226 -5.0111 7.99195 --5.08753 -4.07972 7.95821 --4.39494 -4.76425 7.64201 --3.83094 -3.90342 7.68716 --4.53908 -3.76438 7.02605 --4.38354 -3.58936 6.08466 --5.37858 -3.64986 6.20524 --6.01797 -2.99528 5.86675 --6.59123 -2.26971 6.31672 --5.81362 -2.16206 6.91571 --5.63513 -2.98077 7.51847 --4.82395 -2.43203 7.32438 --5.15097 -2.53927 6.38838 --4.26555 -2.00484 6.29065 --4.94455 -1.7315 5.56578 --4.75652 -0.7486931 5.22918 --4.46964 -0.7553121 6.15169 --5.18528 -0.7845931 6.84445 --6.01954 -0.4532861 7.17508 --6.62281 -0.5498241 6.35162 --6.00195 -0.9854971 5.74488 --5.71222 -1.11899 4.88937 --5.94191 -0.3045241 4.3211 --6.8678 -0.5669891 4.40275 --7.85919 -0.3573041 4.3583 --8.60722 -0.5088911 5.01202 --7.97803 -0.7016081 5.73115 --8.83773 -1.24123 5.70997 --8.24352 -1.51878 4.93922 --8.11763 -1.39559 3.9485 --8.11107 -0.9225461 3.04287 --9.01039 -1.25281 3.19073 --9.59776 -1.07874 3.9924 --9.81386 -0.3727041 3.23401 --10.7395 -0.3352581 2.79539 --11.0687 0.2903989 3.39023 --11.7957 -0.1601571 3.0549 --12.0852 -0.5209101 3.9749 --13.0459 -0.1670491 3.93156 --12.9527 0.4941859 4.63192 --13.531 1.25565 4.3018 --14.372 1.47667 3.78559 --14.9153 2.20225 3.46413 --14.7057 3.08711 3.85997 --14.8622 3.02498 2.84426 --14.2424 2.36166 2.28653 --13.9323 1.40603 2.23147 --14.5297 0.6203589 2.48261 --13.7906 -0.03764047 2.33515 --13.0222 -0.4058851 1.77962 --12.5057 0.4099019 2.12422 --12.6552 1.39709 2.25869 --11.8956 1.01694 2.86521 --11.1882 1.57688 3.28315 --10.7285 2.45735 3.19473 --11.3791 3.1841 3.16284 --11.1185 4.07796 3.58982 --11.2164 3.84546 4.57493 --11.5161 3.85476 5.60774 --11.1118 4.03025 6.52711 --10.4405 4.00961 7.24299 --10.7112 4.57037 8.05698 --10.4746 4.96883 7.13558 --10.5036 5.5026 6.26675 --11.1165 5.26008 5.48093 --11.9149 5.46017 6.08186 --12.8005 5.40061 6.4296 --13.0807 4.89487 5.63728 --13.621 4.50336 6.23903 --13.6097 3.6563 5.63557 --14.1386 2.78433 5.72102 --14.7738 3.25107 6.34383 --14.9097 2.79043 7.17578 --15.796 3.09873 7.54928 --15.9473 4.11107 7.73067 --15.0869 3.79916 8.22323 --14.3965 3.38305 8.80668 --13.8068 2.63716 8.42092 --13.7394 2.79194 7.41173 --12.7473 2.7407 7.54516 --13.0681 1.86228 7.7641 --13.4419 1.17769 7.02783 --13.7117 1.34211 6.10247 --13.6134 0.3240039 5.78509 --14.3406 -0.05361427 6.34564 --14.8288 -0.1119711 7.13977 --15.2968 0.1123499 8.04979 --14.5568 0.4393679 8.58934 --14.1493 1.12858 9.14711 --13.4485 0.5788939 8.78103 --12.4863 0.5617279 8.46262 --12.1899 1.36656 8.90693 --11.2493 1.21452 8.60203 --11.4785 1.46627 7.6622 --10.9225 2.22764 7.38696 --10.4154 1.34779 7.29626 --9.89205 2.16592 7.63292 --9.44254 2.85217 7.06337 --9.43421 1.95681 6.54825 --9.0842 2.46779 5.78483 --8.88354 3.48261 5.64114 --9.21494 4.25375 5.22915 --9.01866 4.60854 4.29529 --8.63661 3.87097 3.68728 --9.1384 3.64763 2.78767 --9.30456 2.7955 2.22956 --9.45433 1.80527 1.92864 --8.63877 2.0875 2.45126 --8.61315 2.19098 1.45455 --8.35515 1.38131 0.8427641 --8.25447 0.9756569 1.79137 --7.68088 0.2944719 1.42081 --6.84013 0.3388589 0.8719101 --6.01135 -0.06096017 1.28423 --5.93933 0.09975353 2.30953 --6.68531 -0.4572251 1.94505 --7.18932 -1.20412 2.41098 --7.5843 -1.8185 1.62495 --7.23387 -1.84713 0.6847041 --6.302 -2.28609 0.6344571 --5.52941 -2.13219 1.3005 --5.4779 -1.28709 1.87646 --6.20941 -1.93287 2.2536 --6.62967 -2.553 2.88679 --7.02854 -3.16343 3.54892 --7.99486 -3.3656 3.82128 --8.15122 -3.90975 2.99702 --7.29322 -4.33651 2.83366 --6.79101 -5.20174 3.05847 --6.09105 -4.98455 2.43387 --5.73687 -5.2648 3.34214 --5.34191 -4.65067 3.98402 --5.15339 -3.85842 4.57996 --4.23012 -3.72544 4.22188 --3.95078 -2.83416 3.80795 --3.07631 -3.20513 4.12576 --3.44236 -3.81631 3.46795 --3.9209 -4.05829 2.59333 --4.64418 -3.69999 2.02868 --5.49073 -3.30092 1.56871 --5.97373 -3.91878 0.9930761 --5.54785 -3.36368 0.3296711 --4.81969 -2.82203 0.2987471 --4.39013 -3.46394 0.9279961 --3.67425 -4.01 1.32668 --3.11742 -4.00121 0.4906761 --2.77258 -3.03472 0.7616961 --3.07109 -2.13407 1.08126 --2.95524 -2.16469 2.0659 --2.51045 -2.7833 2.65426 --1.85273 -2.76276 1.92425 --1.1358 -2.20054 2.33061 --0.366167 -2.86178 2.22672 -0.633552 -3.05299 1.95327 -1.1288 -3.83965 2.21643 -0.662937 -3.7429 3.10808 -0.473197 -4.13049 4.06621 -0.654465 -3.75697 5.01782 -1.1221 -4.65893 5.13865 -0.896134 -5.53483 5.57291 -0.483727 -5.76333 6.50213 -1.12115 -5.09921 6.83344 -0.593266 -4.80691 7.60844 -0.277929 -3.99256 8.08445 -1.13135 -4.35739 8.42962 -1.89057 -3.68144 8.29871 -2.59607 -3.03767 8.41704 -3.21142 -2.29975 8.81261 -3.47267 -1.57445 8.15014 -2.50681 -1.42939 8.52403 -2.84609 -0.4857551 8.32088 -1.93829 -0.5989861 7.85749 -1.41974 -1.31854 8.36879 -1.72793 -2.08971 7.79963 -2.63801 -2.02612 7.31876 -2.46893 -1.58131 6.4461 -2.74607 -1.24101 5.434 -3.1907 -1.98814 5.95285 -4.09294 -1.63902 6.14718 -3.54308 -1.19366 6.91668 -3.56461 -0.4227731 6.32065 -4.37606 -0.5360261 6.92264 -4.7352 0.3070499 6.57519 -5.63385 0.2156769 7.01996 -6.27301 0.2046649 7.83306 -6.08294 0.7716649 8.58319 -7.009 0.9642829 8.2369 -7.49024 1.59276 7.68432 -8.30228 0.9149609 7.50708 -9.23106 1.1346 7.8778 -9.56643 1.85424 8.46613 -9.76626 2.49356 9.12669 -8.87274 1.99895 9.21745 -8.10701 2.41902 9.6461 -7.35177 2.37358 10.3706 -6.37908 2.18189 10.438 -6.21197 2.8225 11.18 -5.84731 2.68578 12.1008 -5.36099 3.55247 12.1418 -4.3927 3.69174 12.3392 -3.80849 4.32964 12.8264 -3.04832 3.73059 13.2137 -2.72516 3.30629 12.3649 -2.09302 2.68404 12.6723 -1.79844 2.8601 13.602 -1.42253 3.76599 13.3941 -1.20906 3.54151 12.5298 -0.970957 3.4087 11.5393 -0.595423 4.32271 11.7162 -0.219806 4.59925 12.7051 -0.809837 4.61887 13.4693 -1.38114 5.03732 12.7619 -1.92504 5.70107 13.2511 -2.53096 5.12515 12.6977 -3.41258 5.56651 13.0841 -4.0666 6.23909 13.5515 -4.97236 6.05196 13.1235 -5.70102 5.80475 13.704 -5.28459 4.97046 14.1157 -4.50622 4.69412 14.6914 -3.83954 4.1091 15.2024 -3.20679 3.67907 14.546 -3.90875 3.56182 13.8259 -4.29333 2.72553 13.4554 -4.01999 2.4174 12.5527 -4.65703 1.74555 12.9832 -4.48842 1.16683 12.1662 -4.0233 1.17712 11.3182 -4.57331 0.7014139 10.6395 -4.76327 1.32938 9.80821 -4.09236 0.9524709 9.18616 -3.7033 1.75556 8.7608 -3.31665 1.82238 9.69643 -2.729 1.88933 10.4375 -1.91695 2.29596 9.92617 -1.65352 1.36968 10.4005 -2.11106 0.8764419 9.63451 -2.0477 -0.1410071 9.41005 -1.52265 -0.8366501 9.91129 -0.866427 -0.2511431 10.3604 -1.60448 -0.2624261 11.1544 -1.12919 -0.4921681 11.9841 -0.320563 -0.7395191 11.5289 --0.600753 -0.4297151 11.3303 --1.21529 0.3747819 11.5799 --2.04658 0.8537489 12.0587 --2.65876 0.1351749 12.3306 --2.43068 -0.3248401 11.4938 --2.74316 -0.7565651 10.6122 --2.77354 -1.16097 9.66108 --1.95194 -0.5651981 9.65568 --1.74844 -1.45491 9.27957 --0.928574 -1.87711 9.57963 --0.376641 -2.02537 8.73932 --0.400834 -2.85917 9.18213 --0.997686 -3.5221 9.5399 --1.87549 -3.86928 9.14902 --2.61842 -3.37529 8.7573 --3.05525 -3.99319 9.4712 --3.85304 -3.65661 9.04765 --4.39075 -3.15413 9.73712 --4.56047 -2.19627 9.92946 --4.59998 -2.45326 8.9555 --5.36616 -2.12234 8.51629 --6.39178 -2.18436 8.24923 --7.03093 -2.64704 8.71016 --7.07104 -3.63562 8.67191 --6.0969 -3.83194 8.97418 --5.12635 -3.67652 9.13748 --5.41792 -4.57363 9.48811 --6.07993 -5.25666 9.22146 --5.4221 -5.83894 9.63241 --5.15608 -5.73187 10.5974 --4.60991 -5.15527 9.92163 --3.7084 -5.00244 10.2968 --3.81329 -5.97925 10.6625 --4.09067 -5.38389 11.442 --3.09952 -5.4278 11.6103 --2.70696 -5.46075 12.5833 --3.188 -4.62138 12.6115 --3.89235 -4.86819 13.2257 --4.84442 -4.95947 12.806 --4.35443 -4.06582 12.9198 --4.60355 -3.19741 12.4094 --4.716 -3.0358 11.4843 --5.61119 -3.09122 11.9241 --5.74007 -3.74745 11.1754 --5.47902 -4.67854 11.5321 --6.29496 -4.85371 12.1286 --6.47295 -5.62984 11.4639 --7.20664 -5.09262 11.127 --7.34059 -5.88215 10.4676 --6.70306 -6.55672 10.7304 --6.4901 -7.22201 10.0191 --5.73654 -7.77985 10.086 --5.46698 -7.66029 9.13492 --5.80288 -7.96765 8.22902 --6.63893 -8.34481 8.51028 --6.93215 -9.13935 7.97534 --6.30451 -9.68645 7.39414 --5.33239 -9.53972 7.45388 --4.9275 -8.65434 7.33902 --5.10743 -8.22507 6.41156 --5.74315 -7.84767 5.75302 --6.38428 -7.13469 5.63763 --5.54554 -6.61665 5.9069 --5.68146 -5.64099 5.64069 --6.47578 -5.08109 5.71764 --5.97811 -5.05537 6.62084 --5.05463 -5.14179 6.31036 --4.08947 -5.05704 6.07715 --3.20147 -5.05986 5.65874 --2.41564 -5.22856 6.23798 --1.9229 -4.5232 6.64576 --2.24924 -3.60686 7.08261 --2.5358 -2.88518 7.73352 --3.26198 -2.2016 7.6499 --2.60479 -1.52835 7.16471 --1.97587 -0.7449971 6.90727 --2.45362 -0.08534777 6.45833 --3.17138 0.2400619 5.8316 --3.51843 0.7297609 5.05541 --4.49688 0.7098989 4.8951 --4.67415 0.5178749 3.88714 --4.57379 1.50449 3.79877 --4.14768 2.30098 4.15184 --3.75012 2.02783 3.28127 --3.17498 1.51291 2.71134 --3.78973 0.6232569 2.55865 --4.00147 1.11299 1.73416 --4.62995 0.4205699 2.13513 --5.26474 1.11388 1.74861 --5.79917 1.59967 2.42747 --6.2696 1.13419 3.16419 --6.68937 1.0034 2.23184 --7.26173 1.81072 2.47309 --7.25787 1.89294 1.46497 --7.22358 2.14206 0.4581781 --8.11307 2.65757 0.6079021 --7.99877 2.46623 -0.3295499 --7.63252 3.16964 -0.9127309 --8.63346 3.07989 -1.08383 --8.95821 3.95164 -0.7322679 --8.63462 4.55756 -0.1047279 --8.74383 3.57248 0.3517651 --9.62584 3.02324 0.4140021 --10.0984 2.33718 0.9737271 --10.023 1.71677 0.2404741 --10.5094 0.8561139 0.3646261 --10.5265 -0.05617297 0.7486331 --11.4443 0.09503133 0.9964271 --11.7724 1.0272 0.6063261 --11.544 0.7311279 -0.3558489 --11.6683 -0.03484157 -1.06428 --12.3918 -0.4956451 -0.4579529 --12.4451 -1.37571 -0.9921299 --11.8834 -1.41535 -0.1717999 --12.7262 -1.95901 -0.2578279 --12.4833 -2.86086 -0.4907509 --12.1713 -3.58101 0.05638162 --12.0247 -3.98957 -0.8409759 --11.6337 -4.54683 -0.1011889 --12.4777 -4.73459 0.3052491 --12.0413 -5.59536 -0.08172808 --12.4151 -6.43883 -0.2871959 --11.4598 -6.62172 -0.5648639 --10.9597 -6.83688 -1.42177 --11.6397 -7.30215 -2.06663 --12.5516 -7.73048 -2.05096 --11.6749 -8.1724 -1.74075 --11.3379 -8.78782 -1.04231 --12.2668 -8.90283 -1.44585 --12.0118 -9.79733 -1.90009 --11.127 -9.91044 -2.20727 --10.3919 -10.4536 -1.8023 --9.65474 -10.9681 -1.30434 --8.85423 -10.3731 -0.8564229 --8.10653 -10.9383 -0.6035629 --7.49222 -11.028 -1.36948 --7.92227 -10.2645 -1.83166 --7.80885 -9.89486 -2.74521 --7.42416 -9.61154 -3.60346 --8.08265 -8.95248 -3.9655 --8.01601 -7.91476 -3.86171 --9.05253 -7.93677 -3.67093 --8.61401 -6.99598 -3.66492 --7.82402 -6.96052 -4.26483 --8.11621 -6.33074 -4.93444 --8.25456 -5.50561 -4.33154 --9.09208 -5.58519 -3.71531 --9.25441 -5.2961 -4.63767 --9.81775 -6.01241 -4.31435 --10.211 -5.25636 -3.75548 --11.1161 -4.80349 -3.71971 --11.665 -4.3263 -2.99886 --11.5706 -4.18843 -2.0027 --12.5637 -4.21589 -2.08037 --12.4184 -3.36087 -2.55312 --12.9011 -3.31997 -3.37067 --12.2374 -2.86021 -3.94935 --12.0307 -1.92514 -4.33791 --11.2782 -1.38667 -4.03749 --11.0274 -0.7004761 -3.29497 --10.9486 0.2384219 -3.05939 --11.1894 1.13824 -2.62903 --12.1349 1.41909 -2.38198 --11.9785 2.4487 -2.38946 --12.9534 2.33991 -2.65296 --12.6176 2.58356 -3.58683 --12.9471 1.70652 -3.9759 --13.2205 0.9669039 -3.36603 --12.7887 0.2046829 -2.79401 --13.555 -0.2670331 -2.27709 --14.1726 -0.5278071 -1.51022 --13.497 -0.9104791 -0.8286219 --13.9409 -1.72725 -1.0967 --14.6595 -2.39206 -0.9559619 --14.9584 -2.62172 -1.99149 --15.5029 -3.34439 -2.4016 --15.3531 -4.02041 -1.68449 --16.3117 -3.95568 -1.3561 --17.1086 -4.44164 -1.70971 --16.2624 -4.86661 -1.99792 --15.7275 -4.94692 -2.95725 --14.7441 -4.84013 -3.15261 --13.7354 -4.96721 -3.06238 --13.593 -5.52453 -2.31146 --14.4343 -5.46568 -1.72535 --14.8381 -6.18332 -1.12468 --14.3268 -6.97007 -0.7348049 --14.149 -7.78793 -1.23205 --15.14 -7.55101 -1.36171 --14.5257 -7.04354 -1.99531 --14.3875 -6.82263 -2.95718 --14.6561 -6.42695 -3.80788 --14.8037 -7.37806 -3.70593 --14.3983 -8.27747 -3.7089 --13.6861 -8.10837 -4.4536 --12.6943 -8.25309 -4.61877 --12.6405 -7.61131 -3.84547 --13.3262 -6.99419 -4.28324 --12.6227 -6.26234 -4.13344 --11.82 -5.89599 -4.58189 --11.3373 -5.23122 -5.06118 --12.1118 -4.70271 -5.35801 --11.9654 -3.70223 -5.52617 --11.1317 -4.16834 -5.70268 --10.6465 -4.78322 -6.28252 --11.0873 -5.16682 -7.2105 --10.5362 -5.85525 -7.62173 --9.61645 -5.90448 -7.89322 --9.41133 -6.75942 -7.38465 --8.56814 -6.89831 -6.79595 --9.25464 -7.29852 -6.17061 --9.54162 -7.87354 -6.87657 --9.78035 -8.81054 -6.45399 --10.6263 -8.30558 -6.54045 --10.8198 -9.02387 -5.85961 --10.7523 -8.08213 -5.41178 --10.7706 -7.15981 -5.84873 --10.0102 -6.61641 -5.50105 --10.0354 -7.4499 -4.85743 --10.511 -7.97263 -4.17273 --9.85174 -8.67907 -3.90672 --9.66508 -9.59247 -3.59999 --8.74174 -9.91066 -3.33921 --8.53729 -10.894 -3.23376 --8.87506 -10.5449 -4.10908 --8.34708 -10.3854 -4.94813 --9.25048 -10.6561 -5.13119 --9.53285 -9.72373 -5.41933 --10.4581 -10.3004 -5.26642 --10.6097 -9.90344 -4.34837 --11.3131 -10.6235 -4.58162 --11.0431 -11.4121 -5.08748 --11.6613 -11.9826 -5.5197 --12.5449 -11.5435 -5.83732 --12.1605 -11.73 -6.81435 --12.3498 -12.1843 -7.62419 --13.2132 -11.6746 -7.53559 --13.1001 -10.7899 -7.19662 --12.7315 -10.4645 -8.08367 --11.965 -9.82525 -8.1356 --12.0164 -8.77165 -8.03003 --12.2637 -8.42133 -7.08691 --12.9145 -8.82415 -6.476 --13.317 -7.92674 -6.28543 --14.1423 -7.9482 -5.68036 --14.4301 -7.31803 -6.3945 --14.0829 -7.84228 -7.20335 --15.009 -8.19479 -7.34701 --14.7394 -8.57907 -8.23526 --14.2953 -7.7379 -8.53188 --13.3479 -8.14347 -8.30607 --13.174 -7.28402 -8.88594 --12.5747 -6.81889 -8.21562 --12.508 -6.07199 -7.5119 --13.3378 -5.80032 -6.99893 --13.2142 -6.11464 -6.01769 --12.6849 -5.28086 -5.82463 --13.5661 -4.99956 -5.41835 --13.8628 -4.04538 -5.51026 --13.1684 -3.78825 -6.16491 --12.341 -4.11062 -6.67275 --11.7655 -3.54592 -7.23734 --11.2354 -3.1351 -6.47186 --10.5788 -2.34921 -6.39004 --9.82708 -2.68936 -6.77462 --9.62904 -3.49573 -7.28435 --9.69816 -4.19761 -7.97637 --9.3843 -4.19862 -8.96501 --9.85721 -3.56001 -9.6175 --9.97765 -2.61289 -9.56544 --10.3289 -1.886 -8.9847 --10.1 -2.21283 -8.02851 --11.095 -1.88237 -8.13772 --11.3136 -1.02795 -8.68992 --12.2993 -1.25367 -8.79184 --12.6129 -0.6233441 -9.53425 --13.0562 -0.03035937 -10.3078 --12.7318 0.2344509 -11.1875 --13.2466 -0.5375771 -11.5319 --14.0514 -0.8971531 -11.0871 --13.9833 -0.7838071 -10.1171 --14.3809 -0.09130777 -9.58167 --14.1477 -0.4906821 -8.69967 --13.5512 0.3437499 -8.76938 --13.5553 0.9966759 -9.5043 --14.1998 1.76867 -9.61679 --13.9986 2.40339 -10.3797 --14.5903 2.07133 -11.0434 --15.0857 2.50633 -11.719 --15.2581 1.57856 -12.0867 --15.0642 1.42788 -13.0538 --15.9538 1.11445 -13.325 --16.2179 2.07593 -13.2281 --16.8938 1.52529 -13.5548 --17.5346 2.16555 -13.1101 --17.089 1.66247 -12.3519 --16.6234 1.51295 -11.5328 --17.1915 0.7017389 -11.3479 --17.8358 1.46398 -11.3279 --18.2543 0.5576179 -11.4101 --19.2347 0.2639029 -11.2233 --19.7289 1.08691 -11.4344 --19.4058 1.27529 -10.5064 --18.4292 1.50664 -10.5315 --18.5073 2.44616 -10.2254 --17.7797 3.05705 -10.553 --18.2485 3.81288 -10.1669 --17.4296 4.08972 -9.61581 --17.7197 4.9318 -10.0692 --17.6396 5.87938 -10.3505 --16.9243 5.59811 -11.0109 --16.6287 6.40365 -11.3814 --15.5816 6.20397 -11.1633 --15.1375 5.29983 -11.1544 --14.9024 5.94247 -10.4181 --14.051 5.68961 -10.8405 --13.4647 5.20526 -10.1634 --13.7081 5.98658 -9.56188 --14.0572 5.15964 -9.11807 --14.3643 4.22691 -9.3507 --14.8299 3.35653 -9.12718 --15.3076 3.05493 -8.3433 --15.1411 2.47169 -7.55063 --15.303 1.53488 -7.37628 --15.9606 1.01627 -7.94467 --15.3972 0.3691049 -7.5072 --15.0562 -0.5625001 -7.58182 --14.0689 -0.1570571 -7.38791 --13.151 -0.7142951 -7.37892 --13.3194 -1.33648 -6.57071 --14.283 -1.41196 -6.58087 --14.5888 -0.4891311 -6.53572 --15.5565 -0.7827201 -6.62669 --16.1163 -0.5370721 -5.74744 --17.1147 -0.4099491 -5.90578 --17.6024 -0.5411131 -5.10797 --17.811 -1.31315 -4.57258 --17.3561 -2.14514 -4.25402 --17.0919 -2.509 -5.15929 --16.1704 -2.48756 -4.75433 --15.1942 -2.07369 -4.7129 --14.5363 -1.96554 -3.98552 --14.1708 -1.78393 -3.05505 --13.7589 -1.31883 -3.83071 --14.0154 -0.7739061 -4.6073 --13.3712 -0.3731311 -5.26695 --12.3685 -0.3394061 -5.23494 --12.7016 0.4783669 -5.76347 --13.5256 0.5745729 -6.29798 --13.6408 1.21097 -7.04374 --13.4003 1.00328 -8.03495 --12.5074 0.7671339 -8.32876 --11.8825 1.3169 -7.67751 --11.2607 1.83796 -8.20394 --11.3131 1.78745 -9.26316 --10.3779 2.2007 -9.23384 --10.1736 2.95615 -8.5636 --11.0827 2.99323 -8.90905 --10.7056 3.30004 -9.76352 --10.1345 3.85159 -10.3867 --9.46633 4.53757 -10.2168 --9.86032 4.23879 -9.40325 --8.985 3.79773 -9.6384 --9.39263 3.00982 -9.98105 --9.89807 2.21641 -10.4061 --10.7994 2.08204 -10.8238 --11.2461 1.8779 -11.6636 --12.0658 2.01162 -10.996 --11.624 2.61569 -10.2866 --12.3315 3.18831 -9.76473 --12.0846 4.16772 -9.72973 --11.7664 4.13844 -10.7136 --11.4397 5.01966 -10.355 --11.6292 5.92514 -10.4956 --12.1423 5.80124 -11.326 --12.121 6.78778 -11.0987 --12.9143 6.93877 -11.697 --13.7314 6.65583 -12.1695 --13.8064 6.86468 -13.1514 --13.2637 7.62414 -12.8685 --12.2831 7.67504 -13.3531 --11.6904 8.43474 -13.7593 --12.0608 9.03903 -14.4133 --11.5834 9.73436 -15.0589 --12.1293 9.73247 -15.9326 --11.7453 10.6302 -15.642 --12.5464 11.047 -15.9865 --12.3475 10.8125 -16.9538 --13.1472 11.1476 -17.3175 --13.6442 11.9611 -17.0824 --12.8392 12.0561 -16.4647 --12.0166 12.393 -16.1229 --11.0605 12.3799 -16.6323 --10.9556 11.8423 -15.7424 --10.2583 11.8322 -15.0049 --11.224 11.6336 -14.7944 --11.5951 11.2502 -13.9739 --12.3023 11.45 -13.3081 --12.3345 11.6866 -12.3658 --13.1079 11.075 -12.2309 --13.4915 10.2274 -12.6637 --13.9188 10.0896 -11.8006 --14.0852 9.13709 -11.7264 --13.3136 8.6988 -11.2906 --13.6979 7.85792 -10.9444 --14.4628 7.33085 -10.5084 --14.3394 7.93284 -9.82093 --13.7403 8.63743 -9.39324 --13.6749 9.02866 -8.51969 --14.2466 9.85769 -8.09473 --15.0836 9.81678 -8.61682 --14.7824 9.02324 -8.08384 --14.9954 8.61194 -8.98459 --15.4318 8.67989 -9.83931 --15.6635 7.77898 -9.81967 --16.3547 8.28874 -10.3913 --16.9455 7.83206 -11.0389 --17.0301 7.92894 -12.0886 --16.2011 8.47434 -11.7819 --15.974 9.03886 -11.0466 --15.1708 9.64433 -11.4407 --14.8726 9.51973 -12.3924 --15.5324 10.233 -12.5667 --14.7328 10.7865 -12.4438 --14.69 11.5594 -13.078 --14.3531 12.1719 -12.3641 --13.9589 13.0281 -12.1023 --14.9837 12.9134 -11.8865 --15.4448 12.0428 -11.568 --15.4775 11.0169 -11.4223 --15.1675 11.535 -10.6669 --15.1375 10.9264 -9.7921 --14.5869 10.7295 -8.96828 --14.0051 11.4569 -8.65929 --13.5895 12.3339 -8.96034 --13.5141 13.3618 -8.746 --13.1248 13.5992 -9.63298 --12.9543 12.9999 -10.4035 --13.8496 13.2688 -10.8454 --14.1702 13.8267 -11.6444 --13.646 14.6446 -11.4633 --12.7604 14.3025 -11.8635 --12.7109 14.4936 -10.8549 --11.9455 14.708 -10.3541 --11.4454 14.3017 -11.0809 --10.9867 13.5549 -10.4297 --11.3193 12.6755 -10.2586 --10.8129 12.2093 -9.47412 --9.87492 11.9178 -9.40351 --9.50433 12.255 -8.51083 --9.41779 12.6206 -7.61336 --10.3854 12.869 -7.89155 --9.77932 13.4831 -8.34283 --9.34388 14.1003 -8.86351 --8.91205 14.9276 -9.10934 --8.34379 14.9026 -8.19351 --8.72096 15.6074 -7.55903 --9.23897 16.3911 -7.58802 --9.89541 17.0091 -7.14479 --10.1028 17.6491 -7.87931 --9.55659 17.1494 -8.55461 --9.88228 16.478 -9.24285 --10.3345 15.8526 -8.50764 --11.0622 16.312 -9.02452 --11.768 16.6231 -9.71404 --11.035 16.85 -10.2847 --11.0852 17.8233 -10.1868 --10.7931 18.2904 -11.017 --10.8778 18.6324 -11.977 --9.90642 18.8547 -12.0391 --9.3158 19.4724 -12.6368 --9.3935 20.0821 -11.6985 --8.96496 20.0166 -10.796 --8.10923 19.4685 -10.6281 --7.96916 18.4187 -10.5128 --7.66358 17.8827 -9.72894 --8.64395 18.0088 -9.77337 --8.42178 17.6101 -10.7238 --8.84358 17.7411 -11.5549 --8.09848 18.1395 -12.0981 --8.12608 17.1816 -12.1503 --7.73869 16.3987 -12.5357 --8.56562 16.2134 -11.9648 --9.20255 15.3641 -11.7726 --10.1144 14.9641 -11.8351 --10.8043 15.6149 -11.3459 --11.0416 16.6221 -11.5991 --11.9965 16.93 -11.9481 --11.7907 16.2391 -12.643 --11.019 16.1459 -13.2435 --11.3424 16.9234 -13.8054 --12.2293 16.6471 -13.4913 --12.8466 16.9463 -14.3352 --13.5462 17.582 -13.897 --12.9279 18.0186 -14.5581 --13.2302 18.6221 -13.857 --13.6477 19.3211 -13.3342 --13.076 19.8372 -12.6638 --12.2211 19.8471 -12.1552 --12.3387 20.7215 -12.5581 --13.1613 20.9466 -12.9803 --14.0885 20.6239 -12.8002 --14.8475 21.2154 -12.9402 --15.1789 21.2769 -13.8733 --14.5499 20.7825 -14.4527 --14.5058 20.3139 -15.3127 --13.7783 20.2632 -15.961 --13.0518 19.6639 -16.2813 --13.2409 20.496 -16.8483 --13.1642 21.4637 -16.8193 --12.5436 22.2172 -17.1356 --12.6471 23.2191 -16.9373 --12.4117 23.911 -17.6622 --12.0578 23.2736 -18.4592 --11.5811 23.9834 -19.141 --11.4354 24.1089 -20.0668 --10.7445 23.4248 -19.8052 --10.0787 24.0327 -20.1635 --9.6097 23.4547 -19.5119 --9.90029 22.5059 -19.2356 --10.0523 22.298 -20.113 --9.3344 21.7811 -20.5119 --9.07794 22.4998 -21.1212 --9.21124 21.8883 -21.876 --9.42316 21.2658 -22.6151 --9.73967 22.187 -22.7585 --10.1656 23.1774 -22.7186 --9.77654 24.1314 -22.4445 --8.9759 24.7109 -22.3077 --8.25412 24.6316 -21.6857 --7.27427 24.7619 -21.6247 --6.54359 25.2959 -21.1284 --6.65122 26.2115 -20.8181 --6.14855 26.905 -21.3859 --5.35633 26.6836 -21.8795 --4.72694 25.9405 -21.8735 --4.52641 26.8928 -21.5523 --4.02404 27.6726 -21.2319 --3.43662 27.6983 -20.4234 --3.49027 26.9503 -19.898 --4.45253 27.2177 -20.1739 --4.78603 26.6204 -19.3563 --4.79965 25.6812 -19.1674 --4.33611 25.7883 -20.0774 --3.97427 25.2573 -20.8591 --3.16291 25.6841 -20.4838 --2.70715 25.7557 -19.6281 --3.34466 25.334 -18.9918 --3.24672 24.5092 -19.5742 --3.14685 23.9516 -20.3831 --2.29345 24.436 -20.5106 --2.2565 24.0397 -21.4706 --3.24449 24.1482 -21.6721 --3.57164 24.0784 -22.6893 --2.95838 23.6687 -23.3418 --2.0237 23.5581 -23.6042 --2.15702 22.6904 -24.1579 --2.88044 22.2207 -23.6289 --3.33475 22.6366 -24.5129 --3.98398 22.8689 -23.7803 --4.91275 22.6509 -23.2302 --5.393 22.5389 -24.1259 --5.68906 23.5321 -24.088 --6.19553 24.3429 -24.5565 --7.0294 24.0385 -25.0881 --6.82001 23.5032 -24.2645 --7.56611 22.9496 -24.6594 --8.4883 22.877 -24.2504 --8.59055 22.0901 -24.7802 --8.3167 21.6662 -25.6681 --7.68023 21.1118 -26.1844 --7.8354 20.1774 -25.8419 --8.42681 20.0461 -26.664 --8.18065 19.0552 -26.6916 --7.51311 18.5187 -26.1717 --7.07185 19.4411 -26.1841 --6.50884 20.2265 -25.959 --5.84644 20.9367 -26.0056 --5.39991 20.0602 -25.7313 --4.89503 19.3826 -25.1075 --4.02356 19.6633 -24.7456 --4.51957 19.6615 -23.9052 --4.38959 20.619 -23.8046 --4.36685 21.2171 -24.5208 --4.49771 20.6147 -25.367 --4.05613 20.2195 -26.1561 --4.26248 20.6057 -27.0956 --3.31589 20.7395 -27.4278 --2.41163 20.7148 -27.7637 --1.92951 21.2675 -28.2867 --0.922388 21.2329 -28.2031 --0.08968983 20.8633 -27.8661 -0.579416 21.4294 -28.3143 -1.42354 21.8358 -27.9173 -2.23043 21.2793 -27.8389 -1.98013 20.284 -27.6042 -1.8996 19.3417 -27.2977 -2.36922 18.7285 -26.708 -3.17338 19.2594 -26.3534 -2.84205 18.4889 -25.8574 -2.88698 17.6027 -26.2286 -3.00777 17.4275 -25.2488 -3.63211 18.1352 -24.8896 -2.80852 18.7262 -24.7551 -2.14802 18.8269 -23.9294 -2.64452 19.5556 -23.3938 -1.99671 20.2875 -23.5477 -2.26555 19.8358 -22.6511 -2.19094 20.2373 -21.7118 -2.10536 20.9834 -21.0004 -1.90887 21.5993 -20.2119 -0.972559 21.8702 -20.3211 -0.279601 21.4791 -19.7057 --0.705841 21.6374 -19.7776 --0.438877 22.2127 -19.0309 --1.2557 22.7447 -19.1901 --1.60909 22.578 -18.2801 --1.71428 22.3257 -17.3105 --1.59912 23.2839 -17.1272 --2.48515 23.4746 -17.6534 --2.256 24.0985 -16.8998 --3.26995 24.2466 -16.8581 --4.06595 24.8947 -17.131 --5.04625 25.1263 -17.3091 --5.86078 25.068 -16.7632 --6.41083 25.7097 -16.3225 --6.93115 25.2073 -15.6727 --7.09152 24.8627 -16.5868 --7.66076 24.5221 -17.4461 --7.98287 25.3591 -16.912 --8.91029 25.0829 -17.1944 --9.54724 25.2852 -17.9858 --9.38031 24.7345 -18.7444 --8.45275 24.6249 -18.4158 --7.71621 24.2433 -19.058 --6.89109 24.6139 -18.7758 --6.06184 24.7097 -19.3217 --5.63641 24.0331 -18.6887 --4.87343 23.3651 -18.2794 --4.12726 22.7446 -18.3242 --3.87981 21.9268 -17.6624 --3.31338 21.3461 -17.136 --2.59596 21.7727 -16.6364 --1.74225 21.4149 -16.3054 --1.48782 22.223 -15.7457 --1.9112 22.6999 -14.9424 --1.69264 22.3421 -14.0948 --1.52592 21.284 -14.0444 --0.679564 20.6696 -14.1256 --0.743139 20.4553 -15.1513 -0.228292 20.1203 -14.8937 -0.384682 21.1527 -14.9868 -1.32462 20.7329 -14.7043 -2.02934 20.1062 -14.8325 -1.22964 19.9941 -15.4352 -1.74351 19.9673 -16.2447 -1.76725 20.7604 -16.8306 -1.83915 20.4504 -17.772 -1.09727 19.9095 -17.3408 -0.178765 20.3928 -17.525 --0.765846 20.2346 -17.8901 --1.40564 19.5188 -17.7863 --1.81134 18.8542 -18.4161 --2.76669 18.9306 -18.5772 --2.75645 18.3511 -19.3725 --3.24746 17.841 -20.1006 --2.86227 17.3824 -20.8545 --2.7866 17.2876 -21.9126 --3.70177 17.1064 -22.0908 --4.62685 17.3987 -21.909 --5.56296 17.7387 -22.2044 --6.13527 17.4277 -21.4118 --6.48379 16.6517 -20.9178 --6.21196 15.7736 -20.5809 --6.39129 16.5155 -19.9413 --5.69978 17.2098 -19.6148 --4.74718 17.4475 -19.9659 --5.08473 17.4052 -20.8509 --4.13209 17.7419 -21.0555 --4.38059 18.616 -21.4297 --4.84587 18.7286 -22.3187 --5.81624 18.7224 -22.5462 --6.30509 19.5408 -22.7177 --7.09012 19.6783 -23.2878 --7.65822 18.9128 -23.7005 --8.19639 18.8836 -24.5589 --8.94636 18.822 -23.9591 --9.1262 18.1071 -24.6472 --8.62223 17.6387 -25.2888 --8.879 16.6541 -25.4349 --9.84046 16.2638 -25.3929 --10.5389 16.6681 -24.7457 --11.3337 16.9714 -25.1467 --11.6457 17.6255 -24.4843 --11.2794 17.559 -23.5804 --10.475 16.9619 -23.1827 --10.255 17.0667 -22.2102 --10.4036 18.0419 -22.1949 --10.9966 17.8599 -21.4517 --11.2797 18.8102 -21.4447 --11.9142 19.0787 -20.7627 --12.5144 19.5275 -21.409 --12.2066 19.965 -22.2321 --12.5156 20.552 -23.001 --12.5045 21.187 -22.2053 --12.7417 21.7502 -21.4423 --12.8964 22.7084 -21.3866 --13.9131 22.681 -21.8258 --14.3758 22.2431 -21.0263 --14.8647 23.0525 -21.0359 --14.5584 22.8218 -20.1286 --14.7985 22.0132 -19.6184 --14.4688 22.6363 -18.8827 --14.0488 23.0163 -18.0261 --14.886 22.7135 -17.6643 --15.4933 22.7031 -16.8333 --16.4472 22.6861 -16.6845 --16.9297 23.4613 -17.0486 --17.4553 23.1975 -16.1974 --17.4384 22.1895 -16.1858 --17.7671 21.8853 -17.0631 --18.1505 22.7583 -17.3282 --19.1199 22.9503 -17.492 --18.9713 23.4582 -18.3745 --18.7788 24.0348 -17.5689 --18.8353 24.8945 -17.0022 --17.931 24.8506 -16.5234 --18.3413 25.4879 -15.8873 --18.9195 26.2724 -15.6417 --19.5567 26.0758 -14.9093 --20.2492 25.3409 -14.9651 --20.1547 24.3467 -14.8352 --20.3806 23.4084 -14.4959 --21.2508 23.0048 -14.1167 --20.608 23.3982 -13.4364 --21.135 24.224 -12.9775 --21.082 24.165 -11.9555 --21.078 25.0963 -12.2913 --20.4379 25.7596 -12.3275 --20.8087 25.6697 -11.4048 --21.2058 26.5472 -11.1733 --21.3568 27.4252 -11.5125 --21.6976 28.2583 -11.0988 --21.2907 29.0528 -11.3912 --21.3143 29.9547 -10.904 --21.1055 29.2174 -10.2362 --21.5275 29.0688 -9.38615 --21.4881 28.3554 -8.66938 --20.8954 27.9523 -7.94807 --20.7617 27.8161 -7.00101 --20.0983 28.0024 -6.21194 --19.8757 28.2517 -7.16327 --19.2405 28.8017 -6.59631 --18.9174 28.1814 -5.8509 --19.0103 27.216 -5.65812 --18.1281 26.8665 -5.3782 --17.8572 26.7595 -6.27854 --17.1569 26.0102 -6.12834 --17.4746 25.3195 -5.53645 --17.9898 24.5048 -5.77223 --18.6454 25.1992 -6.01774 --19.0855 25.2177 -6.90051 --18.682 24.3913 -7.28745 --18.0553 24.8679 -7.95185 --17.6638 24.8329 -8.8879 --18.3294 25.5536 -8.91988 --18.4088 24.8576 -9.68244 --18.586 24.026 -10.1039 --17.9249 23.6456 -10.7845 --17.0516 24.0411 -11.0483 --16.5017 23.3233 -10.6564 --16.3561 22.41 -11.0781 --17.0744 22.0984 -11.7084 --18.0378 22.3456 -11.6975 --18.6827 21.5415 -11.3946 --18.3013 21.6857 -10.4365 --18.5177 20.7327 -10.6681 --18.4506 20.191 -9.87382 --18.3471 21.0885 -9.4306 --18.9093 21.8011 -9.16562 --19.7787 21.7505 -9.6283 --20.6002 21.7779 -9.23764 --21.2625 21.3139 -9.87976 --22.0529 21.9663 -9.95112 --22.1166 22.6007 -9.17604 --22.5304 23.2615 -8.56953 --23.3 22.5608 -8.70092 --23.8527 21.702 -8.40181 --23.1102 21.3415 -8.91992 --22.3285 20.7602 -8.78978 --22.2323 19.857 -8.353 --21.9189 18.8744 -8.26196 --21.2515 18.1592 -8.406 --20.9144 18.3185 -9.26767 --20.2254 18.4852 -9.946 --19.5078 18.9801 -10.4429 --19.5167 18.8383 -11.4589 --18.8223 19.5437 -11.6419 --18.7482 19.5817 -12.6358 --18.0227 19.8982 -13.2685 --17.9326 19.7366 -14.218 --18.8692 20.0523 -14.2485 --18.6917 20.6717 -14.9964 --19.1649 21.4311 -15.4676 --19.2534 20.6509 -16.0826 --19.8237 19.9375 -16.4357 --19.1954 20.2994 -17.1942 --20.1831 20.3139 -17.5205 --20.9911 19.7129 -17.9003 --20.4916 18.7791 -17.922 --19.7263 18.3784 -18.3821 --19.7377 19.1666 -18.9322 --19.0996 18.4747 -19.3618 --18.1837 18.9355 -19.2861 --18.391 19.6242 -18.5737 --17.5957 19.9307 -17.9814 --16.8431 19.6886 -17.4423 --16.8194 20.3625 -16.7043 --16.3663 19.4509 -16.5989 --15.4786 18.9334 -16.7035 --15.3092 18.0174 -16.3338 --15.7429 17.1098 -16.1361 --16.5245 17.6533 -16.3658 --16.8815 17.0972 -17.1226 --17.583 16.4027 -16.8388 --17.2917 15.4887 -16.6956 --16.5927 16.1753 -16.368 --16.8966 15.5209 -15.6342 --17.6566 16.0222 -15.2716 --17.4462 16.9166 -15.5493 --16.473 17.0864 -15.3048 --16.2915 17.8754 -14.7387 --17.1547 17.5974 -14.3945 --17.3836 18.3211 -13.8207 --18.3659 18.255 -14.044 --18.9548 17.5688 -14.4273 --18.5931 16.6554 -14.6458 --18.763 16.2806 -15.5964 --18.2192 15.6625 -16.093 --18.6562 16.1156 -16.7741 --19.3915 15.6097 -17.1961 --19.1605 14.5608 -17.1772 --18.3917 13.8977 -17.1245 --17.7561 13.6735 -17.8765 --17.0842 13.5022 -17.198 --16.5036 12.7112 -17.4272 --15.9118 13.4112 -17.6533 --15.1072 13.3128 -17.0732 --14.511 12.5122 -17.1067 --14.1634 13.0431 -17.8051 --14.537 12.7238 -18.6061 --13.7921 13.4773 -18.6616 --13.327 14.2591 -19.0998 --13.1053 13.8357 -19.9241 --13.2167 12.9288 -20.3814 --13.5809 12.5038 -21.0877 --12.6369 12.4815 -21.2536 --13.2132 11.8524 -21.6836 --13.5629 12.3368 -22.5119 --13.3936 12.4595 -23.5634 --12.8153 13.3182 -23.622 --12.6197 14.1346 -22.9946 --12.5796 13.5425 -22.2309 --12.6147 13.7285 -21.2203 --11.8391 13.7961 -20.6729 --11.098 14.4858 -20.6641 --10.4501 15.1228 -20.2752 --10.8671 15.6371 -19.5243 --10.1616 16.2579 -19.1302 --10.4056 17.1487 -18.8327 --9.5936 17.2362 -18.1701 --9.15413 17.6697 -18.9167 --9.91365 18.2464 -19.0658 --9.91894 18.2469 -20.0817 --8.9767 17.9107 -20.2262 --8.62208 18.6668 -19.8859 --8.10516 19.0714 -19.1382 --8.4135 19.9056 -18.6176 --7.51944 20.1954 -18.2364 --7.73067 21.129 -18.5238 --7.89111 20.8226 -19.513 --7.09605 21.0392 -20.053 --6.32802 21.3295 -20.622 --6.17189 20.4461 -21.1387 --5.44292 20.5008 -21.7746 --5.72821 21.3836 -21.4194 --5.91619 22.3155 -21.1032 --5.32545 22.0619 -20.2886 --5.57911 21.7088 -19.4318 --6.64238 21.7151 -19.3333 --6.42805 22.1402 -18.5104 --6.39052 22.6156 -17.6179 --6.45965 22.9552 -16.6638 --6.85692 22.6823 -15.8675 --7.82127 22.5429 -16.0288 --7.72525 21.934 -16.831 --7.34732 21.2336 -16.157 --7.34853 20.6421 -15.3204 --8.34664 20.4928 -15.1199 --9.18492 20.4306 -15.5828 --9.78814 19.8163 -16.095 --9.57579 19.9918 -17.0262 --8.95784 20.6611 -17.5431 --8.95119 21.5849 -17.3349 --9.00486 21.3433 -16.4091 --9.92302 21.5234 -16.1066 --10.1711 22.2567 -16.7326 --10.5909 23.0654 -16.4196 --11.1981 22.9869 -15.7007 --11.4304 22.3251 -14.9874 --12.4792 22.5263 -14.9055 --12.1108 22.0145 -14.1324 --13.0069 21.4681 -14.0622 --13.3425 22.036 -13.2905 --14.1079 22.5278 -13.6366 --15.0095 22.7575 -13.2273 --15.3384 23.681 -13.1197 --15.959 23.6504 -12.3366 --15.8609 24.3801 -11.7011 --14.8786 24.4823 -11.5535 --14.2846 25.2791 -11.208 --13.4996 25.9202 -11.4407 --12.9262 26.7071 -11.5314 --12.3071 26.8692 -10.7963 --11.5622 27.5212 -11.0253 --10.9882 28.2486 -11.2888 --10.3941 27.5025 -11.6372 --10.5639 26.7779 -12.2363 --10.898 26.7859 -13.166 --9.95706 26.7578 -13.5291 --9.81758 26.0716 -14.3025 --9.71486 25.6984 -15.2364 --10.3761 25.055 -14.9765 --11.3496 25.129 -14.5475 --11.5316 24.289 -14.1536 --12.391 24.4356 -13.6826 --12.337 24.2292 -12.672 --13.1242 24.8186 -12.7432 --13.0318 25.5835 -13.2752 --13.904 25.1778 -13.4806 --14.897 25.2101 -13.4445 --14.809 25.0855 -12.4429 --15.2903 25.9466 -12.4582 --15.053 26.8761 -12.4189 --15.2812 27.2016 -11.4913 --15.3351 26.2812 -11.1775 --16.0617 25.616 -10.8492 --16.0032 25.1854 -9.99845 --16.1285 25.5489 -9.04365 --15.8078 26.3847 -9.44892 --16.1391 26.5524 -8.49049 --16.1832 27.0683 -7.69951 --15.4427 27.5391 -8.11986 --14.6918 28.2627 -7.97198 --14.2284 28.3085 -8.8646 --13.6451 29.0907 -9.13281 --12.9748 28.4782 -8.75857 --12.2486 28.0951 -9.4765 --11.5454 28.2528 -8.78302 --10.633 28.2504 -8.45806 --10.186 28.4538 -9.32573 --10.2765 27.6491 -9.92267 --9.40239 27.8343 -9.68725 --9.40993 26.8368 -9.65988 --8.42934 26.7872 -9.35304 --7.58915 26.7174 -9.8157 --8.3341 26.7774 -10.5435 --8.01295 27.6919 -10.735 --7.32195 28.3 -10.9202 --6.89106 28.3345 -11.8235 --7.00012 28.0228 -12.7399 --6.50072 28.9055 -12.7716 --6.38786 28.8971 -13.7371 --5.91539 29.0708 -14.5948 --5.34064 28.3723 -14.3382 --4.59722 28.6356 -13.6717 --5.11382 27.8475 -13.2373 --4.80814 26.9477 -13.1581 --4.04938 26.2223 -13.3405 --3.36292 25.4816 -13.1822 --3.58533 24.546 -12.9209 --3.49651 23.6117 -12.8316 --3.68158 23.511 -13.7937 --3.736 24.4278 -14.1601 --2.89986 24.087 -13.8382 --1.90157 24.12 -13.6564 --1.02048 24.6681 -13.6493 --0.618797 25.5464 -13.5999 -0.227835 25.6452 -14.1878 -0.993462 26.2216 -14.0015 -0.982784 27.1191 -14.4854 -1.26824 28.006 -14.9575 -0.931845 28.6786 -14.334 -1.79264 29.1347 -14.3002 -2.80076 29.3221 -14.5685 -2.83231 30.206 -15.0177 -2.86297 30.7271 -14.1903 -2.42485 31.0256 -13.3156 -2.36078 31.0829 -12.3558 -1.37177 30.6735 -12.2671 -0.514087 30.0633 -12.1655 -0.546746 29.165 -12.568 --0.08639763 28.6649 -11.9709 --1.02798 28.3833 -11.8806 --0.607485 27.6295 -12.3139 -0.05152617 27.5321 -13.0036 -0.771882 28.1804 -13.2704 -1.56261 28.6007 -12.8092 -1.817 27.818 -12.1854 -1.55247 27.2198 -11.4174 -0.652395 26.9853 -11.0497 -0.518275 25.9693 -10.8833 --0.02905953 25.1009 -10.7926 --0.449576 24.7718 -11.641 --1.29751 24.8414 -11.2169 --1.54881 24.0928 -11.8488 --2.46114 24.0608 -11.6715 --2.79427 23.1107 -11.6258 --2.93695 22.8085 -10.6563 --3.14385 23.638 -10.1544 --3.76922 23.8345 -9.47365 --3.47175 23.137 -8.86847 --2.84627 23.8544 -8.56338 --2.73572 23.7725 -7.61683 --2.39551 24.7604 -7.64407 --2.22387 25.52 -7.00309 --2.32173 26.3907 -6.5404 --1.61036 26.6172 -5.96735 --2.26756 26.3504 -5.18927 --2.78497 25.9674 -4.44158 --3.72655 26.1852 -4.60136 --4.07239 25.3857 -4.19268 --4.46312 26.322 -3.964 --4.59394 25.7484 -3.16226 --4.38522 24.7752 -3.04061 --5.08541 24.3265 -3.7155 --5.0262 24.1421 -4.68081 --5.95318 24.282 -5.01652 --5.76498 25.26 -4.99598 --6.72967 25.1512 -4.52696 --7.14742 24.8176 -5.36489 --7.59333 25.6694 -5.05452 --8.24176 25.1675 -5.58518 --8.35875 25.556 -6.50822 --8.55512 24.6626 -6.81904 --8.88901 24.4082 -5.86374 --9.79949 24.7059 -5.72231 --10.157 24.5206 -6.65131 --10.7042 25.3713 -6.64679 --9.94041 25.8535 -7.04461 --9.33635 25.8341 -6.22062 --9.26124 26.3752 -5.40983 --9.43016 27.1609 -4.79076 --8.40748 27.0483 -4.61062 --8.44901 27.3246 -3.66324 --7.40141 27.4138 -3.65667 --6.86415 27.9894 -4.21675 --6.57933 28.0353 -3.22844 --6.86289 27.6708 -2.32014 --6.63123 26.6647 -2.35695 --7.50026 26.2705 -2.22904 --6.80416 25.5621 -2.28186 --6.8485 25.5709 -1.33995 --7.40782 24.7808 -1.06255 --8.42413 24.7414 -0.7557619 --9.00158 25.5502 -0.6837289 --9.05794 26.4305 -0.2883169 --9.9976 26.2224 -0.1894149 --9.9276 27.0359 0.4121051 --10.7148 26.4639 0.6651241 --11.4159 26.2644 1.21016 --11.5337 25.2677 1.51979 --12.3684 24.9942 1.01142 --12.9266 24.1716 0.7160131 --13.1949 23.3046 0.2486961 --12.7128 22.3727 0.2580371 --12.9944 21.594 -0.1386649 --12.5942 20.7376 0.04480232 --12.1467 21.1022 -0.7755619 --11.6112 21.0742 -1.59928 --12.0619 21.8298 -2.00038 --11.3036 21.7713 -2.63458 --10.9871 22.6595 -2.40475 --10.0629 22.6028 -2.64965 --9.4831 22.5397 -3.50657 --8.60425 22.5618 -3.17175 --7.75394 22.9604 -3.28385 --7.67708 22.0517 -3.76677 --6.9395 21.361 -3.81976 --7.24653 20.5995 -3.28062 --6.53168 20.5713 -2.56719 --5.60198 20.8814 -2.48193 --5.97888 20.0964 -1.99376 --5.74671 19.9216 -1.01853 --6.33028 19.1381 -1.41105 --7.05727 19.8352 -1.25061 --7.45247 20.5159 -1.87352 --8.31444 20.0625 -1.83087 --9.31825 20.0491 -1.91194 --10.3203 20.0759 -1.74 --9.867 19.429 -2.4166 --10.4809 20.0657 -2.78223 --11.3258 19.9226 -2.23257 --11.6383 19.4476 -1.39513 --12.3968 18.8033 -1.05563 --12.2435 17.7914 -0.9772189 --12.4967 17.35 -0.1290289 --13.0849 16.8398 -0.7972539 --13.9668 17.3002 -0.9750299 --14.829 16.8964 -0.5425189 --15.5051 16.3379 -0.9757509 --16.0163 17.1366 -1.05127 --16.0248 18.0935 -0.6910139 --15.169 18.3382 -1.16318 --14.7944 18.9713 -1.79521 --14.701 19.9892 -2.18799 --13.7672 20.297 -2.0093 --13.5998 19.8725 -2.90031 --12.8092 20.4746 -2.78521 --13.4468 21.0603 -3.27559 --13.2875 22.0099 -3.13464 --13.2867 22.4821 -4.07998 --13.1075 21.6904 -4.76617 --12.632 21.6981 -5.67303 --11.7608 21.9768 -6.11895 --11.6352 22.8496 -6.45865 --11.2403 23.7859 -6.45098 --12.0597 23.996 -6.06343 --11.6674 23.3905 -5.36961 --10.734 23.1127 -5.22569 --10.1546 23.9623 -5.03411 --9.70812 23.2441 -4.55054 --8.86842 23.5807 -4.07795 --8.35516 24.4287 -4.01282 --8.46593 24.6916 -3.05857 --8.88929 25.2915 -2.34038 --9.68188 24.6697 -2.26132 --10.5765 25.1186 -2.2224 --10.9996 26.0825 -2.28861 --10.7139 27.0046 -2.02301 --10.7619 27.9468 -1.67302 --11.7349 28.0126 -1.47576 --11.4493 28.8837 -2.08002 --11.9556 29.2223 -2.9112 --11.9022 28.5577 -3.6642 --12.8697 28.5462 -3.6301 --13.7971 28.6232 -3.92375 --14.13 28.4966 -2.98685 --13.3368 28.0875 -2.57327 --13.9647 28.0662 -1.80142 --14.2893 28.8454 -1.23268 --14.3923 28.5564 -0.3124949 --14.3484 27.6115 -0.2961499 --14.4705 27.0422 0.5481081 --14.3481 26.376 1.30187 --14.5002 25.4276 1.11822 --14.0699 24.7213 0.6465191 --14.3993 24.7542 -0.2956739 --15.0262 24.0047 -0.4039019 --14.8595 23.4295 0.4349161 --14.2523 23.8298 1.18446 --15.1098 24.2484 1.11124 --15.4309 23.9022 2.00157 --15.9966 23.4999 1.25703 --16.7886 22.9665 1.25572 --17.1677 22.1289 0.8845051 --16.4092 21.5685 1.17879 --16.2491 20.5752 1.31363 --15.8362 20.2401 2.11894 --15.9536 21.0893 2.58863 --16.8857 20.7321 2.38378 --17.6349 20.2364 2.84403 --17.7201 19.7541 3.84054 --17.9795 18.8167 3.54854 --17.4485 18.0926 3.9157 --16.6928 18.5542 4.44577 --16.3243 17.6367 4.78648 --15.5163 17.3144 4.68146 --14.7939 16.7051 4.41267 --15.1713 16.5617 3.5159 --14.3761 16.9463 3.04978 --13.3997 17.0154 2.84784 --13.1107 17.9976 2.9204 --12.2514 17.6833 2.53412 --12.124 16.765 2.34532 --12.4115 16.0783 1.60561 --12.6731 16.8234 0.9824071 --12.3746 16.0283 0.4567341 --11.4884 16.4839 0.4543361 --11.1686 17.4527 0.4818031 --10.9695 17.9587 -0.4017159 --10.0807 18.3351 -0.5785599 --9.59265 17.9943 0.2143811 --8.95347 18.6159 0.6346391 --8.7249 17.9349 1.20472 --9.04812 17.6102 2.1561 --9.96379 17.2137 2.01083 --10.1869 16.2446 2.3471 --9.1699 16.2802 2.6654 --8.31943 15.8844 2.37684 --7.78271 15.0215 2.57593 --8.50082 14.8202 1.90673 --8.78066 14.4989 0.9468371 --8.86754 15.5442 0.9048101 --8.30696 16.2558 0.3159841 --8.04601 16.9612 0.9563871 --7.69183 17.4963 1.70479 --7.13855 18.1835 1.2749 --7.4281 18.3633 0.3808761 --7.00259 17.4979 0.06798982 --6.7232 17.803 -0.8083129 --6.19165 17.5697 -1.62483 --6.28592 16.8958 -2.25856 --6.67185 17.6004 -2.87322 --7.4868 17.2876 -3.28144 --7.51301 17.9413 -4.08848 --8.0112 17.4127 -4.7376 --8.74263 17.1766 -4.0921 --9.36036 16.3988 -3.78561 --9.70093 15.4757 -3.51676 --9.49753 15.5486 -4.53466 --9.19841 14.714 -4.11965 --8.36881 15.1722 -3.77303 --7.38705 15.258 -3.69663 --6.94743 15.8081 -2.98187 --5.9228 15.7434 -2.95574 --6.12196 14.8308 -3.31287 --6.7352 14.6883 -2.53791 --6.15258 15.0674 -1.74672 --5.56504 14.2638 -1.58806 --4.90893 14.8907 -1.19285 --4.01576 14.5625 -1.40581 --4.13094 13.6902 -1.7212 --4.00395 13.5656 -2.67316 --3.63922 12.6484 -2.97125 --3.90605 13.1123 -3.84034 --4.33045 13.8595 -4.31179 --3.53014 14.133 -4.79562 --2.96688 14.1699 -3.95276 --2.34956 13.4127 -4.21847 --1.9445 13.2196 -5.13027 --1.73125 13.0277 -6.09755 --2.31753 12.1487 -6.18908 --3.04616 11.7121 -6.70155 --3.38088 12.4201 -7.25242 --3.63451 12.653 -8.19642 --4.06455 13.4223 -7.67528 --3.67569 13.8755 -6.90435 --4.63842 13.6236 -6.62689 --4.16669 14.1612 -5.89694 --4.97391 14.0091 -5.26327 --5.75549 13.4699 -5.1642 --5.76082 13.2638 -6.08387 --5.25742 12.38 -6.48447 --4.49101 11.9739 -6.03591 --3.65751 11.8585 -5.63941 --4.27313 12.0383 -4.87845 --4.82404 11.1501 -5.12182 --5.33104 11.8989 -4.71756 --6.01499 11.1007 -4.67094 --6.56198 11.4859 -3.97679 --6.19297 11.0599 -3.11253 --6.19286 11.6618 -2.31901 --7.08648 11.8787 -1.91788 --7.27496 10.9286 -2.14475 --7.57549 10.6198 -1.18939 --8.40308 10.5346 -1.69016 --7.67286 9.90782 -2.13826 --6.83968 9.48635 -2.63757 --5.96889 9.64263 -2.20968 --5.2546 9.72186 -1.46231 --5.54801 9.44483 -0.5157079 --4.9479 8.64131 -0.7690009 --5.08498 7.94854 -1.40208 --4.66366 8.66612 -1.92837 --4.59865 9.38835 -2.55612 --3.6967 9.10581 -2.99902 --4.06092 9.61925 -3.7225 --3.27418 10.3177 -3.52223 --3.59235 11.2144 -3.83125 --4.57677 11.1786 -3.94186 --5.33152 10.5437 -3.80092 --5.13124 10.2729 -2.80878 --4.61791 10.7122 -2.10895 --3.76775 11.2416 -2.13944 --2.74771 11.0717 -2.06481 --2.50457 11.7525 -2.82554 --2.01723 11.2731 -3.55926 --1.91899 10.4028 -3.3217 --1.76519 9.64807 -3.96587 --1.3535 10.3545 -4.45657 --0.390397 10.6946 -4.17235 --0.355152 11.1812 -4.97259 --0.287418 12.2081 -5.27012 -0.531012 11.8584 -4.85601 -1.33026 12.2606 -5.3401 -1.29225 13.1862 -5.80974 -2.00121 13.1626 -6.49269 -2.69158 13.8873 -6.3547 -1.7968 14.4144 -6.21558 -0.863647 14.7099 -6.27182 -0.259662 15.1109 -7.03757 -0.289103 15.9579 -6.51088 --0.415133 16.1376 -7.18242 --0.419349 17.1618 -7.14214 --1.10525 16.9006 -7.8289 --1.66516 16.1055 -7.74411 --2.0667 15.7719 -8.66119 --2.94657 15.8772 -8.28159 --3.21487 15.9315 -7.32682 --3.99887 16.2272 -6.86744 --4.52851 15.633 -6.25469 --4.44251 15.328 -7.19392 --4.22855 15.3672 -8.18677 --4.62213 15.1531 -9.07548 --3.88642 15.7396 -9.29181 --3.25961 16.4842 -9.47357 --3.5545 17.4455 -9.61166 --4.01084 17.8092 -8.80678 --4.46403 18.5802 -8.38168 --4.85587 17.6472 -8.38634 --5.28183 17.7818 -7.46286 --5.60067 17.4537 -6.49386 --4.8209 18.0863 -6.63749 --4.98311 18.4147 -5.69404 --5.28415 19.2468 -6.08955 --4.5794 19.1643 -6.78392 --4.42917 19.9329 -7.42815 --5.06808 20.2583 -8.18302 --4.69449 20.1681 -9.07598 --3.96771 20.4893 -8.56137 --3.65166 21.5439 -8.53391 --4.30005 21.4194 -9.29377 --3.44383 21.4643 -9.72771 --3.02155 20.5957 -9.51807 --2.84679 19.9663 -10.2751 --3.26211 19.0727 -10.2317 --3.05739 18.8914 -11.1916 --3.88404 18.4152 -11.2376 --4.90936 18.6182 -11.0904 --5.53993 19.0963 -10.4939 --6.5366 19.059 -10.6481 --6.80076 20.0625 -10.4798 --7.60172 19.8863 -9.79531 --8.43092 19.9642 -9.18499 --8.25176 20.8935 -8.87036 --7.76198 21.2613 -8.08439 --7.39067 22.0731 -8.51964 --7.26226 21.7124 -9.45001 --6.40944 21.6815 -8.96149 --6.52191 22.5251 -9.53758 --5.98349 23.3807 -9.50507 --6.2184 23.7251 -8.64267 --5.35877 23.5766 -8.09541 --5.35856 22.9059 -7.35165 --5.10302 22.3702 -6.56531 --5.92263 21.8157 -6.19349 --5.72603 22.2477 -5.33475 --5.26709 22.302 -4.4414 --4.2781 22.4073 -4.24303 --4.40142 21.4096 -4.10673 --3.87639 21.3731 -4.92357 --3.09583 20.8076 -5.05922 --2.32437 21.3868 -5.10054 --1.81244 21.4566 -6.0185 --0.852445 21.3461 -5.84917 -0.01403387 20.8616 -5.93731 -0.497137 21.2607 -6.70716 --0.277966 21.0185 -7.26883 -0.611793 21.1124 -7.91477 -0.948975 20.3431 -8.46567 -1.22346 20.6265 -9.37459 -1.29313 21.6333 -9.23882 -1.11346 22.6149 -9.30655 -1.95525 22.5548 -9.87906 -2.01301 22.2365 -10.8663 -2.20081 22.03 -11.8715 -2.90779 21.9597 -12.6723 -2.23999 21.3174 -12.9892 -2.42604 20.3577 -12.7357 -2.01968 19.6332 -12.3708 -1.65707 19.114 -11.5947 -0.896686 18.5048 -11.4863 -0.762967 17.5382 -11.4146 -0.09350047 17.8047 -12.0922 --0.703807 17.5226 -11.6366 --0.973073 17.7839 -12.568 --1.76234 17.3315 -12.7391 --1.93242 18.1385 -13.2822 --2.73558 17.6078 -13.0671 --3.28527 17.9954 -13.7015 --3.83267 17.4656 -13.2572 --4.23554 18.1899 -13.8136 --4.77859 17.4249 -13.5492 --5.32182 16.5506 -13.7276 --5.16853 16.1862 -14.6876 --5.59383 15.2603 -14.8575 --5.76671 14.3906 -14.681 --5.22201 13.7431 -14.179 --4.35949 14.2349 -13.9368 --4.7864 14.4881 -13.0095 --5.02533 15.2118 -12.3172 --4.12931 14.8074 -11.946 --3.34373 15.1545 -11.4819 --3.55309 14.73 -10.6098 --2.60193 15.1252 -10.5447 --2.32246 15.322 -9.5903 --1.52283 15.8618 -9.94665 --1.13589 16.3217 -10.7674 --1.59582 17.233 -10.9072 --2.48615 16.7119 -10.8572 --3.26441 17.394 -11.0433 --3.33528 17.0033 -11.9705 --3.16339 16.3741 -12.7507 --2.73962 15.6785 -12.1446 --2.37969 14.7789 -12.5835 --2.26775 14.0894 -11.8401 --2.97231 14.2536 -11.169 --3.08335 13.3875 -11.4325 --4.06753 13.4923 -11.7207 --4.19157 12.7017 -12.2927 --4.08828 11.7107 -12.6622 --3.3268 11.2279 -12.2299 --3.86211 10.3457 -12.0529 --3.27857 10.2264 -11.2526 --3.14626 9.99729 -10.277 --3.46659 9.14845 -10.8192 --4.4038 9.53905 -10.6231 --4.33956 9.50306 -9.58421 --5.28329 9.73236 -9.19061 --5.84372 10.3504 -8.61994 --5.34746 11.2356 -8.8756 --4.7227 11.5892 -9.62785 --3.76336 11.3415 -9.75719 --4.06817 12.1895 -10.1867 --3.20752 12.2387 -10.6294 --2.41706 12.3025 -11.2187 --2.34656 11.3253 -10.9052 --1.84434 10.8353 -10.0826 --1.11819 11.4849 -10.1743 --0.76599 12.422 -10.5402 --0.551324 13.4151 -10.4299 --1.25956 13.2745 -9.75641 --1.933 12.5318 -9.83292 --2.02667 12.0519 -8.94831 --2.43133 11.5517 -8.12499 --1.94149 11.6148 -7.23882 --1.21497 11.1301 -7.79861 --0.615793 11.7121 -8.34671 --0.08581463 10.8716 -8.45062 -0.567703 10.1438 -8.40204 -0.762083 9.7094 -9.26543 -0.46003 9.5404 -10.2618 --0.377936 9.27577 -10.6489 --0.496771 8.87046 -9.80765 --0.906243 8.16166 -9.26814 --1.78581 7.91451 -9.62325 --1.67609 8.07027 -10.544 --2.06931 7.17125 -10.8292 --2.99579 7.17955 -11.1908 --3.88988 7.46934 -11.5089 --4.61256 6.95759 -11.1734 --4.67273 6.04005 -11.345 --3.69902 6.11349 -11.0277 --3.32484 5.93219 -10.1475 --3.24871 5.50527 -9.18841 --3.3437 4.65139 -8.57026 --3.57046 5.00437 -7.63426 --4.17362 5.7842 -7.83702 --4.61494 4.83575 -7.92231 --4.71294 4.9682 -6.95481 --4.80155 5.2848 -5.96035 --5.59108 5.86767 -5.61954 --5.68297 6.74112 -5.28063 --4.70028 6.7435 -5.64149 --4.58893 7.35633 -6.46836 --4.5073 7.94525 -7.23491 --5.18837 8.6192 -6.96901 --5.48383 7.70912 -7.50708 --5.43538 6.69158 -7.41726 --6.06478 6.64859 -6.69581 --6.58671 7.44297 -6.61669 --7.02309 8.25184 -7.06953 --7.56143 9.06633 -6.80492 --7.44444 9.02759 -7.82064 --7.12863 8.7977 -8.73415 --6.27837 8.30008 -8.95541 --6.56364 7.69307 -8.21319 --6.88015 7.39894 -9.1607 --6.01058 7.0083 -9.44681 --5.12674 6.74993 -9.16801 --4.93409 7.05933 -10.0641 --4.33663 7.83822 -10.2151 --4.54725 7.53602 -9.29842 --4.12896 7.08277 -8.52776 --3.56849 6.6009 -7.74393 --2.63792 6.11892 -7.8781 --2.95627 5.90923 -6.93389 --3.37386 5.00946 -6.60434 --2.83803 4.27737 -6.10877 --2.32326 3.5119 -6.39674 --1.54856 3.52375 -6.96717 --1.43064 3.96997 -7.86722 --1.12725 3.09882 -8.26499 --0.252824 2.656 -8.31311 --0.663174 1.87559 -8.87059 --1.60028 1.55443 -9.01272 --2.396 1.35454 -9.64133 --3.36983 1.57123 -9.70477 --3.43018 1.13041 -8.76877 --3.68363 1.10105 -7.81803 --2.63607 0.9607329 -7.76946 --1.75374 1.16921 -7.32227 --1.49169 1.99444 -6.81276 --1.39008 2.22432 -5.86815 --2.01341 2.3387 -5.12064 --2.24158 3.32375 -5.15132 --1.49862 3.66353 -4.4822 --0.864174 4.20874 -4.88409 -0.170589 4.14368 -4.97997 -0.953858 3.70259 -5.37518 -1.10106 4.51766 -5.87344 -1.1186 4.43987 -6.86728 -0.138193 4.70997 -6.86253 --0.26306 3.8155 -7.21113 -0.07826977 3.96414 -8.1794 --0.310053 4.88113 -8.54882 -0.575658 5.12903 -8.10954 --0.05582573 5.65266 -7.59286 --0.807636 6.06042 -7.24303 --0.769283 6.36135 -8.18495 --1.70359 6.30886 -8.65551 --1.4149 7.19253 -8.25863 --1.83125 8.05613 -7.88887 --2.627 7.55898 -7.86139 --3.18049 8.13962 -7.19263 --3.82262 8.57185 -7.7934 --3.24336 9.30747 -8.07919 --2.32235 9.31646 -7.67268 --2.40194 10.1918 -7.21213 --2.22063 9.66392 -6.37196 --1.45458 9.82944 -5.79745 --0.519792 9.55642 -5.97219 --0.05265373 8.85499 -6.43673 -0.08805297 7.91542 -6.03734 --0.279133 7.13915 -6.54593 -0.522977 6.89158 -7.04247 --0.009465155 7.45581 -7.70637 -0.140243 8.42911 -7.80688 -0.421607 8.83755 -8.69437 -1.13504 8.32393 -9.23863 -1.62792 9.13673 -9.66148 -2.26688 9.01052 -10.3716 -2.22123 9.97457 -10.2987 -1.52217 10.0099 -11.0302 -1.72557 10.9619 -11.3765 -1.82378 11.9245 -11.6844 -2.43868 12.6925 -11.2117 -3.34129 12.9784 -11.5234 -4.23704 13.2159 -10.9528 -4.80981 13.9278 -11.3958 -3.99378 14.3923 -11.0661 -3.29938 15.0486 -11.0586 -2.99814 15.2719 -10.1287 -3.37493 14.3676 -10.2233 -2.41158 14.2161 -9.91831 -2.36832 13.1892 -9.97264 -3.08774 13.4266 -9.31097 -3.61467 13.4807 -8.5132 -4.29333 13.6819 -9.12013 -5.22941 13.4419 -8.88934 -6.04312 14.024 -8.79124 -5.88228 14.3001 -9.76345 -6.89714 14.2304 -9.77705 -7.82777 14.2491 -9.3355 -8.15897 13.8023 -8.5357 -8.7193 14.4609 -8.04217 -7.93048 14.2436 -7.4424 -7.70804 13.4576 -6.98306 -6.78399 13.8244 -6.99249 -6.68794 14.4095 -6.21875 -5.9108 14.0147 -5.6566 -5.29016 14.4693 -6.39695 -4.98535 15.3956 -6.09166 -3.99824 15.2618 -6.38544 -4.16865 14.4398 -6.90525 -4.65507 14.7473 -7.72635 -4.79909 14.5031 -8.65832 -4.05581 14.7475 -9.25043 -3.09557 14.8895 -9.18646 -2.6021 15.2407 -8.38582 -2.9499 16.0791 -8.09489 -1.94716 15.9257 -7.77001 -2.44189 16.236 -6.97526 -2.89453 16.9621 -6.42342 -3.86088 17.1923 -6.7631 -4.16847 16.5527 -7.4516 -4.21119 16.211 -8.41952 -4.754 15.9436 -9.24413 -5.40764 15.5914 -8.57207 -6.27718 15.812 -8.96455 -6.95504 15.6928 -8.14494 -6.81919 15.6544 -7.12368 -6.7532 15.8392 -6.0939 -6.73759 16.8429 -5.88013 -6.44865 17.7603 -5.6252 -6.50422 17.2459 -4.80082 -6.08628 17.6762 -3.95245 -6.16534 16.9648 -3.31089 -5.36519 16.7929 -3.9663 -5.64957 15.947 -4.30342 -4.98074 15.5782 -4.96766 -3.96556 15.7417 -5.04029 -3.0203 15.7345 -5.34455 -2.24568 16.328 -5.33307 -1.33373 16.3362 -4.99447 -0.89807 15.9694 -4.20497 -0.871094 16.4777 -3.32951 -1.68744 17.0772 -3.43147 -0.891682 17.4931 -2.94578 -1.41952 18.1041 -2.24829 -1.85624 19.001 -2.35287 -2.19853 19.7552 -2.86864 -2.96189 20.4068 -2.53603 -3.89199 20.2634 -2.19075 -4.75771 20.1875 -2.47302 -4.27176 19.5536 -2.99405 -4.25385 20.4898 -3.38377 -4.15021 21.3938 -3.12109 -4.01892 22.3334 -3.35751 -3.24947 22.765 -2.89011 -2.52136 23.3772 -2.74757 -1.91848 23.8057 -2.15674 -1.65984 24.7739 -1.9307 -1.5365 25.0221 -0.9925239 -0.928666 25.5763 -1.55277 -0.451051 25.4977 -2.37548 -0.311332 26.11 -3.13363 -0.817934 25.5204 -3.75542 -0.09596857 24.8243 -3.76455 --0.80987 24.6976 -3.49872 --1.53429 25.4104 -3.13797 --1.66816 25.3927 -4.12101 --1.71159 24.8407 -4.93091 --2.60132 24.3786 -4.9334 --2.65342 23.3652 -4.93271 --2.55971 23.0874 -3.93072 --3.33572 22.4302 -3.67131 --3.78692 22.8343 -2.87941 --3.32065 23.0216 -2.04122 --4.06244 23.5135 -1.55054 --4.71269 23.3491 -2.29393 --5.33318 22.6329 -2.25105 --6.13258 22.5135 -1.59834 --6.55059 21.5951 -1.55957 --5.86997 21.1266 -0.9495489 --4.91375 20.782 -1.07176 --4.00883 21.0334 -0.9495269 --3.71371 21.3602 -0.06397288 --2.73975 21.6107 -0.1083809 --2.26901 21.5179 0.7389031 --1.62452 22.327 0.5147371 --0.644586 22.503 0.7338311 --0.720315 22.8806 1.63099 --1.27837 22.666 2.38874 --0.947893 22.3732 3.3303 --0.697055 23.0109 4.05814 --0.605812 22.1244 4.39344 -0.356578 22.0425 4.16815 -1.04668 21.8862 3.40027 -0.482136 22.2123 2.63641 -1.23547 22.95 2.47784 -1.28895 23.611 1.87263 -1.39146 23.0539 0.9915601 -2.34305 22.8046 0.8898661 -1.95098 22.5325 0.04237262 -2.36858 22.251 -0.7958209 -2.99912 22.484 0.03237322 -3.60146 21.6943 -0.01843678 -4.31093 21.5279 -0.7453979 -4.25768 21.599 -1.7834 -5.12928 21.5453 -2.36451 -5.60279 21.3112 -1.56921 -5.0394 20.6507 -1.08717 -5.31661 21.1948 -0.2830129 -5.73001 21.3217 0.5445531 -6.28771 20.698 -0.01795448 -6.69657 21.5994 0.08092132 -6.75972 22.335 -0.5728179 -7.62222 22.7907 -0.4807259 -7.72198 23.7646 -0.1220869 -8.57373 23.6703 -0.5601029 -8.65323 24.7176 -0.6790479 -8.22686 25.5574 -1.04391 -7.82044 25.4468 -1.96443 -6.98723 25.2044 -1.44203 -7.30708 24.2601 -1.5793 -6.74555 23.5474 -2.03873 -6.59245 22.776 -2.65391 -5.66871 23.0345 -2.40373 -5.75075 23.9883 -2.84634 -6.03581 24.7762 -3.34242 -5.45337 24.607 -4.07229 -4.65288 23.9385 -4.25361 -3.75862 24.2485 -3.81106 -4.23009 25.051 -3.67422 -3.18996 25.0749 -3.60349 -3.39988 25.0332 -4.60507 -3.08322 24.1764 -5.01847 -2.15461 23.6949 -5.18586 -1.63877 23.8361 -6.00564 -0.664562 23.9139 -6.20473 -0.300593 23.4875 -7.01266 --0.008696485 23.549 -7.96458 --0.904116 23.1508 -7.86543 --1.08318 22.6584 -6.97 --0.787271 23.4821 -6.45793 --0.802445 24.1392 -5.6749 --0.30261 23.2926 -5.58439 --0.641 22.9674 -4.61756 -0.07425147 23.1853 -3.88123 -0.25969 22.5073 -3.17052 -1.0585 22.1747 -3.76606 -1.31697 21.3092 -4.17933 -1.09366 20.3728 -4.56187 -2.04643 20.2179 -4.8628 -2.73057 19.6766 -5.27433 -2.82161 20.111 -6.20509 -3.6744 20.6233 -6.33793 -4.59344 20.6521 -6.01239 -5.54979 20.6811 -5.63083 -5.44818 20.1594 -4.79598 -4.66069 19.5664 -4.49942 -5.42603 18.9343 -4.83078 -6.38154 18.9486 -4.55479 -6.98249 18.4744 -3.84591 -7.95519 18.4287 -4.27892 -8.06795 19.3691 -4.19938 -7.7281 20.4004 -4.22761 -7.6335 21.341 -3.86768 -8.15394 22.1852 -4.20289 -7.70982 22.5248 -3.36263 -7.08488 22.6071 -4.21995 -6.55296 22.5494 -5.04952 -6.90602 22.0823 -5.86418 -6.82246 21.5876 -6.70959 -6.22109 20.8449 -6.73509 -6.79685 20.3417 -7.42453 -7.04992 19.4936 -6.96712 -7.15543 18.9042 -7.71533 -7.10361 18.7744 -8.72467 -6.22663 18.8922 -8.89419 -5.63404 19.4509 -8.33606 -5.60006 19.1654 -7.37726 -5.82561 18.2976 -6.91511 -6.64128 18.1387 -7.26594 -7.23167 17.3547 -7.11917 -7.78584 18.2244 -6.88069 -8.05382 17.5454 -6.30484 -8.26224 16.9596 -5.49146 -9.17239 17.0068 -4.96628 -9.95969 17.4072 -5.52512 -9.51318 18.0068 -4.77723 -10.3776 18.1853 -4.24964 -10.7905 19.1302 -4.38073 -11.2257 18.97 -3.46535 -10.2493 19.0913 -3.14504 -10.1524 20.0721 -2.96897 -9.39393 20.6662 -3.24734 -9.18158 21.1289 -2.31892 -10.1583 21.0961 -2.63321 -10.0288 21.287 -3.61231 -10.5323 22.1895 -3.53424 -9.72301 22.7089 -4.05475 -9.86747 21.9601 -4.67272 -10.3231 22.3901 -5.42428 -10.969 22.4517 -4.6546 -11.3645 21.8438 -4.02961 -12.1059 21.2371 -3.72295 -11.4823 20.9506 -4.47199 -11.6442 19.9258 -4.52042 -12.4713 19.635 -4.93355 -12.5895 19.9171 -5.80058 -11.8008 20.4773 -6.26592 -12.4308 20.2484 -6.99848 -11.9672 19.4016 -7.31364 -11.0057 19.2841 -7.72015 -11.1125 20.1129 -7.21388 -10.3894 19.8657 -6.51313 -9.5495 19.7367 -5.88387 -8.83673 19.4193 -5.22937 -8.84571 18.6346 -5.79685 -9.53661 18.5104 -6.43132 -9.78958 17.6108 -6.7335 -9.22222 17.9028 -7.55343 -9.79739 18.5709 -7.82612 -9.14663 19.3461 -7.65097 -9.50116 19.3242 -8.57275 -9.74094 20.2387 -8.71903 -9.15733 20.07 -9.529 -8.81512 19.4078 -10.1831 -8.37698 20.2684 -10.5026 -7.50149 20.5659 -10.9621 -7.73297 21.4701 -10.6515 -8.73793 21.7238 -10.7756 -9.51183 21.4953 -11.4931 -10.039 21.3112 -12.3512 -10.5709 21.2696 -13.2367 -11.5323 21.5543 -13.0648 -12.0694 22.3749 -12.8504 -12.5654 22.9607 -13.3807 -12.5943 23.6588 -14.1531 -12.9731 24.4455 -13.7208 -13.0794 25.4026 -13.8335 -13.7262 24.7729 -14.1565 -14.4711 24.3604 -14.6772 -15.2773 24.8913 -14.389 -14.8801 25.776 -14.7246 -15.3579 25.6069 -13.8379 -14.893 26.4603 -13.591 -13.9885 26.7006 -13.7326 -13.1671 27.1743 -13.8143 -12.1527 27.4983 -13.6783 -11.7594 28.1144 -12.9226 -11.7258 28.1383 -11.9316 -11.2597 27.8918 -11.0731 -10.9184 26.9757 -10.8902 -10.2936 27.5847 -11.2534 -9.78742 28.4354 -11.1872 -8.90065 28.8363 -10.8469 -7.95773 28.8008 -11.0309 -7.04889 29.0056 -10.8386 -6.04189 29.119 -11.0732 -6.21346 28.9231 -10.1246 -5.36977 28.3997 -10.0963 -5.9134 27.7239 -9.45844 -6.24381 28.2148 -8.767 -6.2609 28.0534 -7.75515 -5.68823 27.2541 -7.41854 -6.05103 26.8505 -6.57768 -6.51394 26.246 -5.86202 -6.62579 26.2984 -4.86149 -6.44976 27.2313 -4.4768 -6.75455 26.8005 -3.58975 -7.62028 26.4737 -3.52962 -8.56566 26.8827 -3.30285 -9.15274 26.8449 -4.17842 -8.66785 26.6798 -4.99836 -8.6646 25.9133 -4.42525 -7.6933 25.6379 -4.51931 -7.10942 24.8259 -4.87687 -6.38374 25.1659 -5.48653 -5.44338 24.9032 -5.43721 -5.55274 24.1526 -6.06719 -4.5932 24.5438 -6.30728 -3.74502 24.299 -6.72317 -4.18528 23.6963 -7.4653 -3.18484 23.5847 -7.48633 -3.24113 23.5693 -8.51857 -3.74751 24.2439 -9.02382 -4.8221 24.4431 -9.02092 -5.72776 24.8031 -8.73517 -5.70997 23.9461 -8.1799 -6.25984 24.388 -7.54069 -7.25215 24.1664 -7.37609 -6.99936 24.4758 -6.48472 -7.49826 23.7025 -6.05041 -8.41371 23.4077 -6.11004 -8.56539 22.6504 -5.55306 -8.00845 22.6018 -6.39794 -8.13534 23.1401 -7.16981 -8.89838 22.9871 -7.72494 -9.76832 22.9648 -8.25886 -10.4804 22.3968 -8.57274 -10.747 21.97 -9.42515 -10.7812 21.0167 -9.16509 -11.7203 20.8412 -9.23951 -12.4147 20.8803 -8.47215 -13.0625 21.4962 -8.05737 -13.6324 21.0065 -7.50408 -13.606 21.3647 -6.59838 -14.5719 21.0392 -6.63791 -15.3656 21.369 -7.24816 -16.0332 21.0667 -7.96801 -16.9461 21.0976 -8.20847 -17.7365 21.3174 -7.57975 -18.1781 21.1147 -8.53519 -18.5384 21.9897 -8.23926 -19.0852 21.8362 -9.022 -19.5645 22.0244 -9.87793 -20.0836 21.9293 -8.97643 -20.6478 21.806 -8.10983 -19.7174 21.514 -8.01464 -20.1371 21.2197 -7.13258 -19.4277 21.65 -6.59195 -18.6786 22.2733 -6.86489 -19.4305 23.018 -6.74225 -19.5306 23.5383 -5.83284 -18.6941 23.91 -5.32029 -18.1162 23.6695 -4.51359 -17.226 23.6483 -4.12138 -16.6246 23.9018 -4.92698 -16.4273 23.1365 -5.59114 -15.7917 23.7448 -6.06509 -15.2111 23.8068 -6.96437 -14.4749 23.2063 -6.48662 -14.5091 22.3279 -5.94994 -14.707 22.2552 -4.98425 -13.9344 21.9343 -4.50629 -14.4434 21.9004 -3.66605 -14.7103 21.0079 -4.03554 -15.283 20.2709 -3.66223 -14.6726 19.8007 -4.35546 -14.7275 19.8514 -5.31422 -13.7544 20.0303 -5.39702 -13.5081 19.8712 -6.33619 -13.3784 18.9153 -6.48659 -14.3327 18.99 -6.15063 -14.2679 19.1823 -7.16268 -13.4154 18.8974 -7.62108 -13.5387 18.1801 -8.28074 -13.3642 18.1504 -9.33908 -13.0971 17.5282 -10.0487 -12.2743 17.9105 -9.62359 -12.1932 17.2835 -8.84954 -11.9435 16.7172 -9.61688 -10.9979 16.4325 -9.50091 -10.0969 16.3463 -9.24521 -10.0151 15.9995 -10.1602 -10.4862 16.1738 -10.9545 -11.1468 15.4716 -10.6682 -11.3384 15.6605 -11.596 -12.0216 15.9106 -12.3559 -11.6988 16.7174 -11.8087 -12.1753 17.1135 -12.6534 -13.1759 16.9347 -12.5719 -13.6768 17.6277 -13.1898 -13.5688 17.2374 -14.057 -13.637 16.3208 -13.5486 -14.508 15.771 -13.2964 -14.8162 16.7044 -13.2046 -15.3524 17.2366 -12.551 -16.1803 17.6986 -12.6491 -17.0804 17.559 -13.0259 -17.2421 18.4326 -12.5335 -16.9948 18.9655 -11.7039 -16.3916 19.6687 -12.0315 -15.3959 19.6546 -11.6364 -14.3957 19.5743 -11.8479 -14.0831 20.4102 -12.3242 -13.0969 20.4895 -12.0045 -12.1831 20.0998 -12.1008 -12.0453 19.7116 -13.0391 -11.2325 20.2733 -13.0222 -10.2796 20.1078 -13.03 -10.0019 19.2006 -12.9489 -9.4024 19.3441 -12.1758 -10.1278 20.0082 -11.7542 -10.6698 19.8055 -10.9548 -11.3695 20.5161 -11.0709 -11.2881 21.4661 -11.4671 -10.5734 22.064 -11.2637 -10.5118 22.6833 -12.0703 -11.0323 23.543 -12.2069 -12.0194 23.9624 -12.328 -12.6516 24.5165 -11.7947 -13.1673 24.9652 -12.5182 -13.6395 24.141 -12.9377 -13.8473 23.2159 -12.6424 -14.606 23.406 -11.9968 -14.4926 24.3849 -11.6155 -14.3696 24.2664 -10.5972 -14.9827 23.4575 -10.5723 -15.8421 23.8515 -10.1579 -16.0073 22.8622 -10.1969 -16.3543 23.0504 -9.21741 -15.6617 23.3004 -8.55712 -15.1052 22.5601 -8.18463 -14.1724 22.5074 -8.56885 -14.2476 23.2957 -7.95459 -13.545 22.9425 -7.26034 -13.1453 23.4093 -6.48258 -13.2265 24.2409 -5.9314 -12.9033 24.8866 -5.26458 -13.5713 25.678 -5.24617 -14.5622 25.478 -5.23281 -14.7339 26.3458 -5.75123 -15.0871 26.5076 -6.70902 -16.0265 26.9003 -6.51219 -16.2431 26.0061 -6.25223 -16.721 26.717 -5.7955 -16.2939 26.313 -4.98231 -15.777 25.5586 -5.17912 -16.5662 24.9629 -5.37832 -17.57 24.9104 -5.5255 -18.2732 25.4955 -5.36408 -18.7257 26.2769 -5.89328 -18.1818 25.7294 -6.59827 -17.2892 26.2185 -6.75492 -16.7967 25.8381 -7.62388 -15.8253 25.8911 -7.39111 -15.0819 25.5405 -7.91782 -14.0736 25.6651 -7.80452 -14.3604 25.9781 -8.6561 -14.7018 25.6084 -9.58421 -14.0448 26.2744 -9.82791 -14.166 27.2723 -9.50991 -13.9557 28.245 -9.74165 -14.728 28.2199 -9.21169 -15.3289 28.2781 -10.0005 -15.9207 28.3904 -9.21882 -16.1906 29.0338 -8.48827 -16.751 28.4172 -7.95621 -16.2207 27.8831 -7.27445 -15.6513 28.3137 -6.53183 -15.5735 28.2666 -5.53042 -14.5908 28.2629 -5.60871 -13.7295 27.7991 -5.43938 -13.5694 28.7832 -5.60953 -13.8662 29.3116 -6.42651 -13.1821 29.4804 -7.19373 -12.5866 28.7276 -7.33631 -12.2656 27.7672 -7.18982 -11.4346 27.8821 -7.7284 -10.6266 27.3564 -7.37696 -11.3975 26.9146 -6.94486 -10.6885 26.3198 -7.17706 -10.5375 25.3607 -7.13979 -11.2532 25.6128 -7.83456 -10.2991 25.8997 -7.99193 -9.63582 26.6916 -7.80735 -9.01637 26.1347 -8.46866 -9.37671 25.4781 -9.14923 -9.8218 24.9525 -9.95094 -9.98969 25.918 -9.8552 -9.59725 25.8919 -10.7469 -9.11889 25.3989 -11.5072 -9.46699 24.57 -11.1197 -8.59478 24.0536 -10.9347 -8.25374 23.4349 -10.2701 -8.86608 23.7577 -9.48156 -9.013 24.1864 -8.60571 -8.48142 24.7874 -9.06821 -7.93175 24.7349 -8.25639 -7.13712 25.1487 -8.69492 -7.71438 25.7957 -9.17682 -7.32037 26.6791 -8.91042 -7.94653 27.2679 -8.46207 -8.87209 27.5539 -8.36606 -8.32694 28.2443 -7.83743 -8.15194 29.0435 -7.26842 -7.61838 28.5076 -6.61877 -7.48234 29.5162 -6.61383 -6.87221 29.8948 -5.88558 -6.15401 30.0804 -5.28336 -6.74088 29.4167 -4.74588 -5.77468 29.038 -4.59699 -5.21934 28.396 -3.93992 -5.08715 27.429 -4.24579 -4.86779 26.8163 -3.45672 -5.18055 26.2694 -4.23326 -4.30604 25.9029 -4.60901 -3.91467 26.803 -4.62717 -3.7318 27.0407 -5.62902 -3.1981 27.4953 -6.2832 -3.25582 27.1334 -7.25892 -3.97146 26.3796 -7.18424 -3.40154 25.6987 -6.80528 -2.42562 25.9043 -6.67165 -1.48112 25.6243 -6.79568 -1.36324 26.1226 -5.92393 -0.411239 26.1577 -6.33569 -0.394317 26.1069 -7.33472 -0.822625 26.1115 -8.18701 --0.09859133 26.2563 -8.60635 -0.243481 25.5779 -9.22187 --0.161013 24.7561 -9.02621 -0.384021 24.3588 -9.75857 -1.20783 24.0351 -9.25555 -1.32482 23.6395 -8.36517 -1.65722 24.4501 -8.01169 -2.32103 24.5351 -8.75534 -2.82155 25.1907 -9.34462 -3.67746 25.0886 -9.82397 -3.78998 25.9566 -9.30734 -3.16196 26.4416 -9.9292 -2.4277 26.8738 -10.31 -3.14009 27.5141 -10.35 -2.97418 27.6013 -11.2589 -2.82817 27.3174 -12.1978 -3.10174 26.3602 -11.8874 -4.05891 26.6418 -11.7222 -4.99718 26.6885 -11.3701 -4.72421 27.0337 -10.507 -4.00654 27.6431 -10.8737 -4.04614 28.5915 -10.5848 -3.60539 28.9501 -11.4479 -2.84956 29.5449 -11.1673 -3.53106 30.1741 -11.45 -3.84169 30.4477 -10.5768 -4.09051 29.8684 -9.7087 -4.53718 29.3767 -8.99031 -4.40157 29.4733 -7.97785 -4.16876 30.4267 -8.03256 -5.07346 30.8829 -8.10258 -5.21195 30.9422 -7.10271 -4.56212 31.7133 -7.10815 -5.44413 31.8855 -6.64243 -5.77791 32.7257 -6.8361 -5.75212 33.4131 -6.08342 -6.18387 34.2823 -6.28149 -6.06789 35.2031 -5.83171 -5.56354 35.9154 -5.32974 -5.74727 35.9389 -4.38795 -5.78499 36.2546 -3.43191 -6.28111 36.4023 -2.60965 -7.0699 35.8113 -2.47836 -6.4694 34.9664 -2.70033 -6.997 34.4109 -2.05829 -6.03462 34.0154 -2.11893 -5.36945 34.4736 -2.81166 -4.90076 33.7402 -2.39679 -4.88937 32.7938 -2.01421 -4.04709 32.2986 -1.58988 -3.99244 31.9571 -2.52856 -3.18357 32.2247 -2.99085 -2.24532 32.7152 -2.84897 -1.25491 32.5811 -3.0498 -0.793518 33.4665 -3.05057 -0.03558027 32.8175 -2.73247 --0.837785 32.349 -2.38845 --1.4373 32.7327 -1.78645 --2.03614 31.9171 -1.55322 --2.64205 31.7399 -0.7156659 --2.36406 32.559 -0.3595359 --2.89143 33.0653 -0.9856779 --3.49647 33.6956 -1.43307 --4.00635 33.3102 -2.20197 --4.79921 32.6951 -2.15696 --4.26601 31.757 -2.15662 --3.44145 31.1484 -2.36106 --4.04371 30.4539 -2.69241 --4.98946 30.2386 -2.38614 --4.66825 30.6799 -1.58221 --3.88421 31.072 -1.00006 --3.73429 32.042 -0.6553929 --3.55747 31.6976 0.2217321 --3.07338 31.3927 1.01787 --2.65202 31.1353 1.92554 --3.29957 30.8531 2.61722 --4.11254 30.3284 2.30378 --4.11964 29.5557 2.9238 --4.94517 28.9952 3.19731 --5.24214 28.707 2.25672 --6.14416 28.6769 2.40584 --6.53914 29.3688 3.00292 --7.43784 29.3054 2.56336 --8.24169 28.6526 2.59794 --8.88821 29.1778 1.97046 --8.42479 30.0898 1.91363 --9.19729 30.3555 1.42448 --10.0964 30.4538 1.03751 --10.702 29.838 1.51218 --11.5917 29.5718 2.00446 --12.3678 28.976 2.08915 --13.128 29.5293 1.92096 --13.4164 29.415 0.9413711 --14.3768 29.7233 0.9179961 --15.0251 30.4365 0.7104011 --15.4782 31.2714 0.3161891 --15.0088 32.0131 0.6320801 --14.7495 31.9926 -0.3134299 --13.7501 31.9685 -0.5969969 --13.1513 31.3128 -0.9320179 --12.4397 30.6947 -0.4256129 --12.0249 30.6958 -1.40449 --11.8647 31.4803 -1.94959 --10.9002 31.478 -1.72169 --10.373 31.5295 -0.9139339 --9.7965 32.0939 -1.54774 --8.75692 31.9585 -1.19774 --7.77427 32.3404 -1.22765 --7.87702 33.1625 -1.84391 --7.16611 33.7385 -1.77668 --7.55527 34.6425 -1.7363 --6.76853 35.1712 -1.28314 --5.94382 35.3885 -0.8633469 --6.33886 35.5142 0.08145962 --7.02974 34.8142 -0.1394109 --7.60879 35.4437 0.3690931 --7.90159 36.3626 0.5828591 --8.00082 36.2182 1.60105 --8.9555 36.3684 1.83033 --8.65038 35.4533 2.12037 --8.65281 35.2336 1.09613 --9.05811 34.3651 1.27529 --9.38013 34.7124 0.4015691 --10.1681 34.6614 -0.03629528 --11.1581 34.6728 0.2770401 --10.5232 35.3808 0.4492561 --10.5128 35.8002 -0.4176029 --11.5195 36.0247 -0.3566409 --11.7164 35.6577 -1.28217 --12.2895 35.2112 -1.93386 --12.1598 34.969 -2.84266 --12.7899 35.2519 -3.57748 --13.6664 35.7889 -3.52062 --14.5986 35.6237 -3.62834 --14.549 36.4889 -4.08186 --13.5811 36.7464 -4.15018 --13.3111 36.4101 -5.08034 --13.8498 36.1271 -5.89633 --13.2452 36.8637 -6.23324 --12.3628 37.1122 -6.13566 --11.5113 36.5219 -6.33313 --10.7025 36.0134 -6.02406 --9.79561 36.0085 -6.27028 --9.26793 35.1676 -6.62764 --10.075 34.7026 -6.50401 --9.94211 33.8696 -5.93646 --9.39054 33.0792 -5.85284 --8.72588 32.4357 -5.61659 --9.24534 32.1388 -4.75888 --9.6295 31.4265 -5.3126 --10.483 31.2822 -5.8151 --9.93805 30.6359 -6.44165 --10.1612 29.9241 -5.80772 --9.59946 29.3771 -5.29024 --8.76407 29.6499 -5.66905 --9.07322 28.9045 -6.23688 --8.2435 28.3569 -6.68556 --7.34344 28.1158 -6.45939 --7.6192 27.7867 -5.5644 --6.72882 27.8812 -5.43861 --6.6068 26.9726 -5.2444 --5.77749 27.3196 -4.87182 --5.62143 26.6083 -5.51526 --4.91028 26.2641 -6.11898 --5.27422 26.5982 -7.00966 --5.12325 26.6151 -8.00203 --4.19758 26.7887 -7.66085 --3.34978 26.4552 -8.14885 --2.92657 27.1567 -7.55578 --2.93921 27.3615 -8.53039 --2.18222 26.8012 -8.79302 --1.36673 27.0627 -8.29153 --1.99763 27.6738 -7.87468 --1.30842 27.9974 -8.58431 --1.23887 28.9795 -8.25522 --0.403265 29.3763 -7.84262 --0.28253 29.0488 -6.91868 --0.642839 30.0442 -6.94809 --1.14596 30.5863 -6.40865 --0.586428 31.2946 -5.88146 --1.04519 31.9821 -5.40463 --0.221327 32.2531 -4.96117 -0.115777 32.9057 -5.64915 --0.779199 33.335 -5.6079 --0.718813 34.2161 -5.28741 --1.08568 35.1238 -5.38603 --0.944038 35.7175 -6.23396 --1.25636 34.7639 -6.41798 --2.01362 34.3918 -6.96988 --2.72462 33.8541 -7.40201 --3.2829 33.063 -7.47193 --4.01673 32.6415 -6.89943 --4.16528 32.92 -5.92928 --5.20726 33.0174 -5.85081 --5.57561 33.9062 -5.90624 --6.58718 33.7711 -5.81647 --6.1676 32.929 -5.9218 --6.1158 32.8305 -4.89903 --5.89646 32.0335 -5.51982 --5.15893 32.2793 -4.78035 --4.28304 31.887 -4.41032 --4.8279 32.0147 -3.58512 --5.12399 31.1103 -3.55506 --6.07002 30.8315 -3.73675 --5.61405 29.9114 -3.6375 --5.29811 29.027 -3.36657 --4.46187 28.5703 -3.56907 --3.53347 28.8199 -3.38953 --3.1563 28.0579 -2.8795 --3.03774 27.6528 -1.96877 --3.56876 26.8851 -1.62935 --3.84142 26.1854 -0.9115909 --3.23823 26.9089 -0.6148229 --2.29375 27.1068 -0.2153419 --2.28849 26.6519 0.7219641 --1.58742 27.4168 0.7723061 --2.07682 28.2219 0.7629331 --2.58421 28.6502 1.55457 --3.42861 28.965 2.01409 --3.88025 28.9584 1.13364 --4.25316 28.1812 0.6223221 --4.39479 27.1252 0.6810341 --3.46576 26.7763 0.4864701 --3.62229 26.5869 1.41911 --3.84727 25.8376 0.7606571 --3.33141 24.9088 0.6629501 --2.3871 24.7265 0.5470561 --1.8722 24.5808 -0.2684759 --2.33996 24.9482 -1.09996 --1.94896 25.2123 -1.94291 --1.34704 24.4567 -2.16147 --0.881582 24.1452 -1.32727 -0.05731957 24.5258 -1.37871 -0.01081447 24.5799 -0.3821189 -0.06028677 24.9415 0.5447481 -0.720344 24.3663 1.1336 -0.389512 24.1846 2.05443 --0.12885 23.7598 2.76759 --0.373567 24.5903 3.20918 --0.399037 24.3651 4.15771 --1.20352 24.9251 3.88259 --1.32044 25.9029 3.72326 --1.39141 25.942 4.75342 --2.38591 26.1606 4.58754 --3.11655 26.7577 4.75753 --3.68771 25.9718 4.57151 --4.28328 26.5728 4.05436 --4.95466 26.8151 3.45734 --5.41849 26.4222 2.69783 --6.40864 26.1944 2.77823 --6.98668 25.5684 3.33821 --6.57949 24.9885 4.06287 --5.6542 25.3081 3.84591 --6.05908 25.6954 4.69874 --5.98463 24.9077 5.4115 --6.0568 24.1348 6.04231 --6.95235 24.6339 6.1841 --6.73519 25.5102 6.513 --7.01314 26.2261 5.83519 --7.44436 26.3449 4.99031 --8.20531 26.1139 4.42455 --8.72787 25.6559 5.02419 --8.1653 24.843 5.0002 --8.41207 23.9066 4.97985 --8.67069 24.0019 3.99131 --7.70083 24.2352 3.81193 --7.94957 24.2787 2.83801 --7.72664 23.3035 2.89557 --6.84576 23.7231 2.64432 --5.94032 23.9818 2.31573 --5.78547 24.5767 3.05555 --5.98115 25.2986 2.38576 --6.92079 24.9546 2.38556 --7.57061 25.1444 1.64447 --6.95319 25.3672 0.8867401 --6.09321 25.6381 0.3708411 --5.3592 26.2191 0.5892371 --4.9325 25.4517 0.00815367 --5.42193 24.6363 0.1828431 --5.10492 23.6875 0.2053401 --5.32426 23.131 0.9929951 --4.83646 22.4216 1.5426 --4.02062 22.8576 1.84647 --3.74661 22.293 2.60514 --4.21102 21.7749 3.3157 --3.58229 21.0404 3.5106 --4.17664 20.2092 3.34811 --4.54572 20.4387 4.24323 --4.08404 21.2659 4.56684 --4.98129 21.7001 4.63108 --5.5415 21.7172 5.3966 --5.54169 22.6447 5.06409 --5.84643 23.5924 4.83574 --5.30939 23.4956 5.65634 --5.35936 23.4691 6.6542 --6.07607 23.7546 7.25969 --6.01784 24.5863 7.84923 --5.58553 25.344 8.39298 --5.98508 25.5364 9.21597 --6.84137 25.2178 8.83013 --6.69244 24.2341 8.80802 --5.88883 24.0697 9.41446 --5.84233 23.0663 9.49857 --5.50628 22.3773 8.96647 --4.88463 22.9386 8.37951 --4.68049 23.8953 8.0961 --4.44779 24.8714 8.01635 --4.60973 25.5314 7.29506 --5.10913 25.1421 6.47988 --4.46363 25.0403 5.71182 --3.85496 24.3095 5.4336 --3.5544 24.8744 6.29658 --2.98237 25.285 5.67092 --1.98425 25.1829 5.86711 --1.94154 25.4879 6.87341 --2.20494 25.7029 7.74889 --1.43238 25.1368 7.87075 --1.72595 24.5375 8.60984 --1.04091 23.951 8.15911 --0.374104 23.1673 8.44135 -0.200434 23.3861 9.22563 -0.625364 24.0235 8.62792 -1.565 23.7492 8.91318 -1.56927 24.1007 7.97938 -1.9009 24.066 7.07811 -2.47254 24.7348 7.59463 -2.8728 25.4289 6.93957 -3.72549 25.7873 7.23667 -3.49076 25.6963 8.19929 -3.11532 26.2848 8.95176 -3.48422 26.334 9.91602 -4.34196 26.3147 10.4414 -4.16966 25.3585 10.5833 -3.98052 24.4027 10.8783 -4.34375 23.4995 11.0523 -3.6548 23.3615 11.7932 -4.64356 23.2432 12.0813 -4.95101 23.3855 12.9588 -5.76779 23.6052 13.6099 -6.32103 24.303 13.1245 -7.19917 24.1669 13.5383 -8.07128 24.5421 13.0713 -8.6735 25.2829 13.1728 -8.41718 26.2274 13.037 -7.74779 26.9557 13.2952 -7.41915 27.5339 14.0005 -7.03155 27.5085 14.9136 -7.64374 26.8023 15.29 -7.02049 26.1281 15.6659 -7.7618 25.4399 15.6979 -7.09938 24.7524 16.0272 -6.88241 24.2998 15.246 -6.01043 24.2046 15.7749 -5.92909 23.9256 16.739 -4.98639 23.5744 16.5254 -4.32475 24.2407 16.1846 -4.32958 25.1432 16.6547 -5.18068 25.424 16.21 -5.30387 25.976 15.306 -5.74838 26.48 16.0816 -5.33377 27.4117 16.1127 -4.71565 27.5516 16.9351 -3.87749 27.568 16.3776 -3.46667 27.2388 15.4699 -2.62861 27.0347 15.9497 -2.12911 26.9227 15.0447 -2.19746 26.9446 14.0543 -1.76275 27.6755 13.4142 -0.858209 27.2628 13.3545 -0.798871 28.0823 12.8046 -0.165199 28.7795 12.4367 --0.601192 28.3972 12.8524 --1.36019 28.1195 12.3627 --2.1282 28.0332 11.7677 --2.39566 27.2658 11.045 --3.25478 27.3655 10.541 --4.09646 26.8483 11.0105 --3.84542 26.4754 10.1214 --3.17747 25.6991 9.88881 --2.79756 24.9397 10.4629 --2.80823 23.9541 10.4612 --2.41126 23.4329 11.2486 --2.72616 23.3711 12.2099 --3.57313 23.0941 12.6526 --4.57359 23.3179 12.7047 --4.4732 24.2715 12.9772 --5.35121 24.5551 13.4249 --5.36753 25.2542 14.2046 --4.64914 24.877 14.7575 --4.60197 23.8989 15.0149 --4.45984 23.3608 15.8749 --4.24253 22.3549 15.8295 --4.23686 21.7892 14.9984 --4.61953 21.1999 14.2812 --4.83951 20.4333 13.7433 --4.41586 21.2761 13.3969 --3.79156 20.4977 13.5373 --2.9538 20.8898 13.7505 --2.26467 21.4726 14.0725 --2.31232 22.5126 14.2164 --2.28534 23.3248 14.7459 --2.74748 23.4274 15.5834 --2.61819 24.3016 15.1136 --2.81689 24.9856 15.8709 --3.5793 25.5041 15.4177 --4.12039 25.6056 16.2359 --4.11598 25.4946 17.2301 --4.40204 25.6311 18.165 --5.17168 25.4593 17.6076 --5.49244 25.9859 16.7389 --5.01978 26.7189 17.1655 --4.94943 27.3594 16.4315 --4.46305 28.1638 16.8332 --4.56374 29.1023 16.9777 --3.80231 29.2941 17.6132 --3.1089 29.1271 16.8993 --2.54083 29.9196 16.9993 --1.59066 30.3134 17.0923 --1.1229 29.4637 17.2553 --1.14312 28.9605 18.2044 --1.30184 28.0762 17.768 --1.05529 28.1404 16.8585 --1.68432 28.2153 16.1193 --2.42842 28.3236 15.4337 --1.92905 29.1171 15.1302 --2.54604 28.7882 14.4 --2.0673 28.2568 13.6843 --2.60336 28.0729 12.8254 --3.12155 27.1834 12.7914 --2.35718 26.8774 12.2586 --2.43114 25.8504 12.3694 --1.63722 25.254 12.2677 --1.5684 24.5114 12.9763 --1.48359 23.6657 12.4284 --1.96742 23.1762 13.1371 --1.18358 22.794 13.6898 --0.507825 22.8599 14.4092 --0.05433643 23.5241 14.8403 -0.668893 22.958 15.1637 -1.50856 22.6407 15.5632 -1.028 21.8296 15.4829 -0.07321817 21.9168 15.2226 --0.65852 21.4606 14.9177 --1.61644 21.6846 15.0972 --1.8735 20.7882 15.4069 --1.46234 21.1457 16.3133 --2.32776 20.6292 16.3941 --2.75861 20.0501 15.7049 --3.16543 19.569 16.5029 --2.43822 19.6946 17.1356 --1.61724 19.1937 16.8644 --1.15335 18.9746 17.7189 --1.68777 18.6003 18.4684 --2.25573 17.9106 18.0308 --2.87305 17.1668 17.8954 --3.77453 17.5305 17.9836 --3.52465 18.4716 17.7732 --2.82061 18.5605 18.4642 --3.00986 19.4183 19.0047 --3.23499 20.3556 19.2438 --3.79123 20.7477 20.019 --3.80244 21.4727 20.7766 --2.94677 21.5422 21.2447 --2.64418 21.0888 22.0964 --3.57737 20.8015 22.0233 --4.01319 21.5928 22.3278 --3.43601 22.4478 22.217 --2.88411 22.9589 21.5848 --2.12563 23.2235 21.0188 --2.61697 24.0469 21.2506 --2.03738 24.8801 21.1534 --2.0287 25.2974 20.2898 --2.23007 24.7035 19.4541 --1.46051 24.8875 18.8351 --2.10912 24.0858 18.4674 --1.19084 23.8358 18.1737 --0.740076 23.3516 17.3989 --0.265618 22.9754 16.603 -0.605279 23.2541 16.6948 -1.11872 22.7831 17.3811 -1.91475 22.4608 16.8281 -2.86022 22.713 16.6807 -2.88863 23.6636 17.0036 -2.86322 24.1841 16.1518 -2.10197 24.0707 15.5295 -2.84132 24.1226 14.82 -3.52462 24.817 15.1271 -3.8884 24.8706 14.1975 -4.0354 25.799 14.7331 -4.08933 26.7577 14.6183 -4.68638 27.4735 14.1669 -4.95238 27.7266 13.2267 -5.77237 28.3535 13.2546 -5.95079 27.8683 12.4157 -5.70663 27.3071 11.6404 -6.31632 26.5029 11.3883 -5.93388 26.0987 10.5981 -6.52741 26.109 9.80137 -7.30859 25.9932 9.24034 -8.10113 25.4722 9.39725 -7.95904 24.9823 10.2077 -8.1429 24.0128 10.4877 -7.42868 24.4346 10.9488 -6.44971 24.3737 10.674 -6.89257 23.6778 10.1628 -6.27228 23.0026 9.79615 -6.02409 22.128 9.48066 -5.12978 22.4611 9.0305 -4.53577 21.6145 8.9449 -3.71109 21.0241 8.90119 -2.85057 21.2636 9.35446 -1.9413 20.7537 9.44108 -2.65522 20.3665 8.74518 -3.15351 19.5544 8.35806 -3.15054 20.2241 7.60034 -3.98942 19.7089 7.8961 -3.70201 18.891 7.40375 -3.6261 18.9236 6.43456 -4.16954 19.3119 5.66922 -4.1138 19.2312 4.64166 -4.97744 18.8078 4.50366 -5.23305 17.8891 4.36048 -4.52341 17.182 4.11835 -3.68574 17.7747 3.91331 -2.96962 17.1117 3.90105 -2.14822 16.9828 4.40229 -2.68032 16.1602 4.36198 -3.17917 15.2834 4.52826 -3.66863 15.1609 3.63661 -2.86535 15.2134 2.99398 -3.0322 14.5755 2.27037 -3.60448 15.0631 1.62054 -3.94464 15.7259 2.23522 -3.46124 16.5334 2.49204 -4.38066 16.9094 2.74684 -5.24202 17.4352 2.54948 -6.06459 18.0134 2.57911 -5.80759 18.3402 1.64035 -5.34395 18.3589 0.6857281 -4.70443 19.0692 1.06119 -3.84141 19.4112 0.5961561 -3.62905 20.3411 0.1899651 -2.79543 20.1032 0.7393601 -3.33326 20.7304 1.29807 -3.00398 20.3368 2.1975 -2.96129 19.9202 3.16747 -2.84788 18.972 2.88304 -3.87748 19.0423 2.68859 -4.39104 19.8519 2.29307 -4.3144 20.0069 3.32605 -5.0928 20.6129 3.44193 -5.72143 21.441 3.63143 -5.32545 22.1055 3.05773 -4.49515 21.694 2.74134 -3.86052 21.0872 3.11457 -3.98154 21.411 4.06191 -3.3495 22.0227 3.59418 -3.46253 23.0207 3.52452 -4.37022 23.3338 3.17152 -5.31206 23.4749 2.76176 -5.65437 24.3527 2.35673 -5.61541 25.211 1.8534 -4.88303 25.88 1.96793 -4.36757 26.3118 1.23545 -3.72583 25.9778 0.6072841 -3.69551 26.3701 -0.3369459 -3.66503 25.465 -0.7755199 -2.97724 25.9493 -1.39636 -2.8005 26.6879 -2.16618 -2.06061 27.0988 -1.66501 -1.39155 27.487 -1.03251 -1.15039 28.4291 -0.6387749 -0.8435 27.7264 -0.00639932 -0.124248 27.394 -0.6469309 -0.269962 27.5182 -1.58935 --0.499252 27.2253 -2.03533 --0.952158 28.0261 -1.94637 --1.44845 28.4741 -2.72132 --0.485889 28.8051 -2.57439 -0.497312 28.8501 -2.58795 -0.523447 28.7435 -1.54201 --0.250615 29.3583 -1.54753 --0.362953 30.3365 -1.44712 --1.09124 30.7275 -0.8671219 --1.17616 31.383 -0.1576239 --0.428744 32.0069 -0.4520039 -0.175879 32.7988 -0.2103159 -0.411969 32.9642 0.7638831 -1.24031 32.2633 0.8783661 -1.0915 32.3433 1.8541 -0.114211 32.594 2.12278 --0.557941 33.228 2.48707 --1.34849 33.807 2.51853 --2.30215 33.5235 2.20824 --3.17343 33.0944 2.12705 --3.20241 34.0361 2.39952 --2.82042 34.5035 3.27026 --3.52549 33.8527 3.51665 --4.19088 33.8782 2.85603 --4.21389 34.8432 2.50092 --4.19283 34.1982 1.74094 --4.9787 34.3679 1.2182 --5.81559 33.7637 1.03629 --6.2667 33.286 1.68496 --6.52858 32.4562 1.09322 --7.03132 32.3765 1.9672 --6.51764 31.8131 2.56158 --6.15298 32.2851 3.42521 --6.04543 33.2621 3.05697 --5.13561 32.9053 3.15449 --5.04502 31.9013 3.00551 --5.17065 31.1069 3.69411 --5.03831 31.595 4.62143 --4.60065 31.4296 5.47344 --5.07482 31.0482 6.33279 --5.27723 30.08 6.35773 --4.36464 29.857 6.07885 --3.6201 29.3621 5.54776 --4.18881 28.954 4.83172 --4.09797 28.0199 4.47954 --3.32376 28.3566 3.93839 --2.42124 28.0405 3.88556 --1.63586 27.5052 3.61714 --1.71052 27.8762 2.68082 --0.807552 28.2881 2.56586 -0.146168 27.7659 2.62488 -0.315976 27.7058 3.57063 -0.546676 28.6977 3.46387 -0.942399 29.4421 2.99156 -1.44555 29.3176 3.88401 -2.02803 28.7137 4.46746 -2.81691 28.1783 4.1128 -1.939 27.6026 3.9745 -2.0084 26.9151 4.7554 -2.85507 27.114 5.24292 -3.53069 26.7457 5.85298 -4.43976 26.4595 5.50072 -5.03002 26.9691 4.87841 -5.83226 27.5268 4.98194 -6.06497 26.6018 5.30864 -6.07821 25.5863 5.47849 -7.03218 25.8635 5.35358 -7.85524 25.478 4.96221 -7.93833 26.1519 4.31092 -8.05976 26.8523 3.55811 -7.16932 27.335 3.49088 -6.68866 26.548 3.79262 -6.03497 25.79 4.00531 -6.53799 24.8537 4.25053 -7.44608 24.4964 3.86831 -7.90794 23.7124 4.11227 -6.93982 23.5557 4.04694 -7.21409 23.1614 4.95705 -7.75108 23.4831 5.68514 -7.69645 24.2714 6.40987 -7.2628 24.1207 7.313 -7.7915 24.0239 8.2387 -7.92137 23.2921 8.91856 -8.7018 22.7722 8.54838 -9.4142 22.1653 8.89383 -9.98993 22.8994 8.54634 -10.2311 22.0809 7.97985 -9.68705 22.8198 7.45578 -9.43208 23.4581 6.67319 -9.0154 23.1411 5.85197 -8.7367 22.533 6.61283 -8.94235 21.7355 6.02411 -8.32218 21.1218 5.71764 -7.9984 20.2439 6.03976 -7.61732 19.4144 5.62769 -7.07591 20.0448 6.09147 -6.33706 20.055 6.73041 -6.23779 19.1795 6.37574 -6.644 18.3062 6.65948 -5.92493 17.6155 6.9209 -4.99878 17.1892 6.8662 -5.49832 16.3343 6.84893 -6.46704 16.2524 6.7578 -6.65443 15.3157 6.43804 -6.94987 14.6058 5.79635 -7.25246 14.3374 4.81704 -6.43946 14.3159 4.23301 -5.69776 14.4861 4.92904 -4.83117 14.0286 5.00911 -4.60102 14.8782 4.67228 -5.2536 15.4778 4.97607 -5.44443 15.3849 3.99959 -6.39721 15.7481 3.97795 -6.32565 16.6633 4.40128 -7.10864 16.4954 4.99718 -7.73829 15.8141 5.3851 -7.89235 15.3377 4.52398 -8.82293 15.7205 4.59278 -9.54464 15.3688 4.05746 -9.93949 16.18 3.59235 -9.93216 15.9381 2.67776 -9.51695 16.8997 2.63979 -9.57154 16.3981 1.72875 -10.0494 17.1965 1.58638 -9.90552 18.0199 1.00076 -9.47369 18.8973 1.18179 -8.97956 19.8343 1.1964 -8.10062 19.6543 1.13398 -7.16282 20.0385 1.17565 -7.36561 19.1382 0.6912251 -8.22572 18.7182 0.3346041 -8.37583 18.4203 -0.5777199 -9.29366 18.575 -0.9219399 -10.1558 19.1108 -1.00503 -10.9718 18.5908 -0.7414219 -11.839 18.9717 -1.22374 -11.813 18.0853 -1.74475 -12.6926 17.5528 -1.60841 -13.5673 17.974 -1.46877 -13.8896 17.055 -1.65871 -14.4863 17.3373 -2.45847 -15.0416 18.0931 -2.33568 -15.0886 19.1627 -2.46906 -14.1922 19.5877 -2.53466 -13.4493 19.2966 -3.19849 -12.8693 19.9763 -2.80448 -13.0035 19.7243 -1.75751 -13.1265 20.7596 -1.6247 -13.5319 20.8761 -2.545 -14.0577 21.7411 -2.47959 -13.9735 22.5302 -2.02284 -14.7602 22.7733 -1.6355 -15.3077 22.7644 -0.7915359 -14.7104 23.5165 -0.6102559 -14.7461 24.4654 -0.2253649 -15.5156 24.1524 -0.8457779 -15.8875 24.6468 -1.60022 -15.0957 24.7596 -2.13767 -15.6688 24.6762 -2.88658 -15.2828 23.9765 -3.52221 -14.9026 23.2374 -3.01179 -14.2653 23.9559 -3.09328 -13.4748 23.86 -3.7925 -13.698 23.0489 -3.30347 -13.1687 22.239 -3.09649 -12.1471 22.3622 -2.95932 -11.8776 22.2872 -1.98131 -12.8142 22.1295 -1.89842 -13.5338 21.8997 -1.21585 -12.7897 21.7684 -0.4922629 -12.8331 22.7191 -0.3845369 -12.064 23.2825 -0.4727759 -11.6605 23.1312 0.4048221 -10.6663 23.1177 0.5041871 -10.2976 22.368 1.08864 -10.8156 22.9242 1.78291 -9.86011 22.9564 2.12804 -9.11579 22.3868 2.27044 -9.73866 21.6166 2.1906 -9.03895 21.5064 1.44306 -9.11104 20.7772 2.2187 -8.16959 20.7845 1.86257 -7.25693 20.9523 1.97105 -7.49479 20.1615 2.50412 -6.6675 19.7595 2.94218 -7.44523 19.266 3.35371 -8.09009 19.6624 4.03115 -8.99787 19.3679 3.95897 -9.56443 19.0439 4.75228 -9.77773 20.0443 4.85438 -10.2252 19.9924 4.05925 -10.9278 20.6135 3.85418 -10.8884 21.4608 3.35956 -10.8905 22.1475 4.05423 -11.6369 22.6835 3.8726 -12.5065 23.2284 3.93356 -12.9074 24.0919 3.62875 -12.2898 23.6195 2.97591 -12.9739 24.2228 2.43682 -13.296 24.9067 1.7144 -13.7063 24.5194 0.8808131 -12.9687 25.1205 0.7368901 -13.3997 25.8815 1.30133 -12.5026 26.4082 1.21489 -12.1595 25.8564 0.4625661 -11.3058 26.1744 0.04738462 -11.393 25.7427 -0.8495979 -11.4948 26.4753 -1.49648 -11.0466 25.5953 -1.73607 -10.313 26.2032 -2.10052 -9.55026 26.1847 -2.82557 -10.1739 26.7848 -3.42565 -10.3036 27.6282 -2.82269 -10.5738 27.6168 -1.79384 -10.9596 28.5324 -1.70759 -11.8823 28.1082 -1.55468 -12.5793 28.6498 -2.02127 -12.0909 28.4438 -2.94297 -11.7802 29.2415 -2.45601 -11.5093 29.5716 -1.63041 -11.86 30.3115 -1.03471 -10.882 30.3722 -0.6646099 -11.0941 30.8713 -1.48064 -10.1562 30.6159 -1.45389 -10.0288 29.6845 -1.64582 -9.43697 28.8951 -1.36703 -8.70411 29.5388 -1.50718 -8.60923 28.6628 -1.8336 -8.63965 27.7323 -1.46517 -7.70001 27.5717 -1.0987 -7.93171 28.1278 -0.2918329 -8.7645 27.5607 -0.3492799 -8.13413 26.8321 -0.5675659 -8.73651 26.609 0.1254721 -9.80152 26.6885 0.2134651 -10.4825 27.2239 -0.2206109 -9.87381 27.8921 0.2725441 -9.70034 27.5793 1.12252 -10.2035 27.8465 1.94505 -11.1995 27.7466 1.88984 -11.8976 28.3401 1.37983 -12.5198 29.0406 1.36317 -12.0743 29.6168 2.058 -11.6254 28.8641 2.47217 -11.0617 28.3056 3.06338 -11.6332 27.4704 3.25714 -11.5097 27.5955 4.31084 -10.63 27.0631 4.39976 -10.2915 26.7331 5.2787 -10.0677 25.7388 5.27005 -9.70714 24.8326 4.93369 -10.6416 24.5426 4.69713 -11.4605 24.8821 5.17973 -12.2802 25.4007 5.20537 -13.0286 25.3773 4.58096 -13.1566 24.7474 5.28129 -14.1173 24.9275 5.03533 -14.7214 25.3904 5.70022 -14.2466 26.0913 5.25757 -13.7672 26.0341 6.15128 -14.3597 26.4129 6.8815 -15.2269 26.8476 6.57488 -15.3682 27.2773 5.62638 -14.5438 27.7074 5.26788 -14.3193 28.5152 5.82116 -13.8109 29.2049 6.38563 -12.8644 28.8642 6.35611 -13.1591 28.229 7.05233 -13.9023 28.0856 7.71693 -14.1861 27.5614 8.58243 -13.9154 27.0207 9.30329 -13.9259 26.0025 9.11698 -14.1483 25.067 8.81214 -13.7537 24.3278 9.23465 -14.1216 23.4014 9.00749 -13.2737 23.2876 9.54717 -13.5151 22.4751 10.0644 -13.8382 21.6018 9.62541 -12.9227 21.5995 9.36597 -12.0301 21.7599 8.91004 -12.2291 21.2901 8.05426 -12.572 20.3633 8.00513 -13.0628 21.0783 7.41 -14.0126 21.1563 7.73254 -14.2919 20.97 8.64386 -13.415 20.4478 8.58495 -13.2952 19.5879 8.96383 -12.4693 19.0328 8.68721 -13.0903 18.5734 8.03401 -12.9506 17.919 8.74074 -12.12 17.7348 9.16984 -11.8414 18.0225 10.1043 -12.0218 18.7977 10.7517 -11.8285 19.7742 10.5481 -10.9928 19.6024 9.95195 -10.4441 19.2762 9.17212 -10.7759 19.9358 8.59161 -11.2698 19.3038 8.06628 -11.3234 18.2995 7.70314 -10.9891 18.9738 7.05285 -10.0413 19.0973 6.66177 -9.66829 18.969 7.64173 -8.87224 19.4916 7.4387 -8.76947 18.5977 7.9625 -8.07874 17.9429 7.88849 -8.72658 17.3 7.4641 -8.23209 17.5377 6.63707 -8.92981 17.8059 5.99973 -9.92866 17.6524 5.67887 -10.5569 16.8682 5.57014 -9.89864 16.4349 6.13436 -10.0414 15.5497 6.51405 -10.326 14.7074 7.00137 -10.2128 14.4757 7.98707 -9.58468 14.601 8.68692 -8.91282 13.9138 9.01112 -8.34139 13.2336 8.5331 -8.38531 12.4778 9.16798 -8.56698 11.6018 8.83985 -9.17235 11.2874 9.56349 -9.19877 11.6839 10.5131 -9.4579 12.5944 10.9226 -9.51126 13.4039 10.3234 -9.01631 14.2553 10.5615 -9.48126 13.9665 11.4027 -9.9907 13.4047 12.0905 -10.5335 14.0641 11.4901 -10.9877 14.631 12.1282 -10.7426 15.5872 12.2359 -11.4896 16.1712 12.5715 -10.7428 16.6568 12.1994 -9.9389 16.2712 12.5418 -9.23641 16.9906 12.8142 -8.68317 17.6602 12.4408 -7.71939 17.8138 12.234 -6.94815 17.3088 11.9326 -6.85313 16.3408 12.25 -7.1339 15.6198 12.9225 -7.73208 14.8532 13.0971 -7.64984 14.2199 12.348 -7.91316 14.8583 11.6094 -7.58864 14.1329 11.0289 -7.24921 14.529 10.1812 -6.49775 13.8647 10.104 -6.1021 14.7548 9.84989 -5.86363 15.7955 9.92081 -5.33295 15.1337 10.4708 -5.05287 14.1849 10.3256 -5.04332 13.3062 10.7999 -5.88357 13.5527 11.2881 -5.67894 13.4935 12.238 -6.21834 14.1601 12.7957 -5.94364 15.1106 13.1262 -5.30485 15.8455 13.3233 -6.07451 16.5521 13.5171 -6.70263 16.8099 14.1856 -7.46941 17.4003 14.1068 -6.58957 17.7658 13.8366 -6.12165 18.2173 14.5516 -6.5684 19.0412 14.2204 -6.80946 19.9326 13.8528 -7.13011 19.3534 13.1374 -6.13108 19.7967 13.0076 -5.94824 18.7944 13.0541 -5.0322 18.4747 12.8288 -4.44314 18.9986 12.1544 -4.68025 19.374 11.2539 -4.02685 19.5066 10.5372 -4.34358 19.7113 9.63453 -5.10272 20.3516 9.50812 -5.83014 19.6744 9.64821 -6.12097 20.5987 9.23448 -6.94707 21.1215 9.46936 -7.68818 20.9827 8.82092 -7.39587 20.6619 7.8612 -7.60686 19.6542 7.80271 -7.10098 19.3929 8.6685 -7.07763 18.9319 9.51898 -6.86072 18.8547 10.531 -5.97621 18.485 10.912 -5.90961 17.8507 11.6996 -4.94925 17.6047 11.4864 -4.54355 16.8197 11.9638 -3.71558 17.1667 12.4514 -2.8484 16.6904 12.4375 -2.28598 15.8717 12.1233 -2.47512 14.9907 12.4697 -3.3235 14.9183 11.9683 -3.7266 14.0149 12.2479 -3.02164 14.3748 12.7991 -2.70476 14.5763 13.7605 -2.06232 14.0725 14.343 -1.33524 14.5079 14.874 -1.64119 13.6201 15.1898 -1.28575 12.9829 14.4963 -0.372357 12.7643 14.2414 --0.570488 12.6148 14.2662 --0.422134 12.9211 15.1253 --0.524936 13.4218 15.9762 --1.07107 14.0473 16.626 --1.26566 14.921 16.2158 --1.40561 14.349 15.3917 --2.19336 14.2975 14.7449 --2.56719 14.6074 13.8832 --1.95531 14.8507 13.1059 --1.36694 15.1412 13.9086 --0.641526 15.7056 13.6039 --0.873023 15.8419 14.5554 --0.454374 16.6788 14.8086 --1.4164 17.0106 14.9861 --2.42202 17.0497 14.9785 --1.92985 17.9276 15.2725 --2.04999 18.3293 14.3678 --2.33283 19.1777 13.8217 --2.57383 19.5828 12.9627 --2.77892 19.004 12.188 --3.49935 19.0076 11.5021 --4.02549 19.5486 12.0985 --3.61947 18.8565 12.7721 --3.27377 17.9121 12.9943 --4.25655 17.9446 13.207 --5.2569 17.8635 13.2426 --5.31713 17.4825 12.3166 --6.06317 16.9463 12.1725 --7.00794 16.7023 11.7645 --6.25482 16.5944 11.0425 --5.28032 16.5848 10.8488 --5.50864 17.3181 10.2282 --4.77742 16.9068 9.91409 --4.01633 16.9922 9.21362 --4.00912 17.9576 9.06942 --3.25047 17.9201 9.66235 --2.6161 17.2094 9.96054 --1.66218 16.9889 10.0959 --1.28099 16.0662 9.86135 --0.730376 16.0793 9.03248 --1.58434 15.8198 8.46087 --1.62905 16.7738 8.13273 --1.70814 17.344 7.35144 --0.828279 17.8123 7.1089 --0.625571 16.9351 7.57498 -0.03675137 17.0226 6.83019 -0.288142 16.1884 7.26564 -0.173755 16.6089 8.18156 -0.477385 17.0826 9.01805 -1.01355 16.337 9.37735 -1.72967 16.9936 9.40559 -1.76414 17.834 9.95674 -1.55818 18.6677 10.5338 -1.7114 19.5605 11.0641 -1.53824 20.6047 11.1336 -2.25493 20.7903 11.8565 -2.84436 19.958 12.1183 -2.31016 19.5112 12.8249 -1.69856 19.3125 12.0757 -1.46413 18.4521 12.5639 -0.539015 18.6657 12.7728 -0.641699 17.7516 12.2847 -0.762594 17.8221 13.2788 -0.893094 18.6316 13.9789 -0.248856 18.4498 14.7624 -0.349679 19.4293 14.8412 -0.03856737 19.1865 13.9043 --0.714265 19.354 13.2995 --0.550001 19.5633 12.347 --0.459589 18.6013 12.2051 --1.30096 18.1393 12.3625 --0.627967 18.3689 13.1389 --0.396334 17.337 13.2278 --0.699587 16.407 12.9011 -0.100275 16.2545 12.2175 --0.702126 15.6068 12.1808 --0.391756 14.9697 11.5222 --1.17852 14.5233 11.9328 --1.35382 13.5176 11.829 --1.90816 13.4548 10.984 --2.89993 13.258 10.9468 --2.51056 12.9016 10.0425 --2.90396 12.209 10.6579 --3.74698 11.7955 10.1721 --4.08969 12.7458 10.5025 --4.4644 12.3694 11.418 --4.24788 11.5032 11.7971 --3.71926 10.5928 11.9768 --4.0911 10.1578 12.7592 --4.50259 9.3186 12.5044 --3.5523 9.17693 12.0684 --2.91319 9.35675 12.8224 --2.81576 10.3449 12.7251 --3.16771 11.2965 12.7187 --2.24024 11.3368 13.0166 --1.27192 11.5832 12.9692 --0.849444 12.2718 12.3524 --0.642816 12.647 11.4286 --0.146849 12.1184 10.7166 -0.702474 12.1679 11.3533 -1.10476 11.3088 11.2607 -1.73562 11.6143 10.5653 -1.7681 12.624 10.7642 -2.03514 12.3118 9.84224 -2.9633 12.6074 10.1113 -2.67106 13.5922 10.1516 -1.831 13.8798 9.77869 -2.15671 13.8025 8.88815 -3.0379 14.2889 8.76921 -4.02038 14.1137 8.70705 -4.08634 14.8572 9.30209 -3.35664 15.4542 9.51111 -3.8894 16.3063 9.49597 -3.18246 16.2392 8.85902 -2.78192 16.6922 9.61597 -2.59334 17.3952 10.2974 -3.59087 17.6622 10.2543 -4.61264 17.6259 10.3181 -5.20812 17.6742 9.59419 -5.43794 16.9196 8.94688 -4.72046 17.4591 8.60737 -4.00994 17.4685 7.84092 -3.2647 17.5378 8.49736 -2.74716 18.3854 8.5677 -1.99862 18.79 7.97817 -1.5164 19.1932 7.23904 -0.624325 19.6568 7.51545 --0.06048783 19.5806 8.35444 --0.52539 20.4709 8.33128 --1.36677 21.0827 8.49806 --1.2512 22.0951 8.42742 --1.41451 22.4664 7.50865 --2.05723 21.9586 6.9184 --1.8983 20.9876 6.90132 --0.996995 21.2622 6.87722 --0.733533 21.9082 6.17622 --1.61291 21.8025 5.88257 --1.89453 20.9557 5.45389 --1.13375 20.3186 5.64063 --0.946787 19.3182 5.84295 --1.7866 19.3859 5.2993 --2.54299 20.0131 5.3037 --2.9938 20.498 6.07214 --3.71919 20.2434 5.49413 --3.9281 19.3279 5.9686 --4.19202 18.3431 6.09192 --5.02676 18.4131 5.56337 --5.16027 18.877 6.41773 --5.2888 18.1382 7.08718 --4.73672 18.7081 7.62508 --3.74544 18.6487 7.63749 --3.5871 19.6834 7.55872 --2.55659 19.6981 7.57298 --2.23199 19.2637 6.74297 --2.02805 18.3281 6.53404 --2.26304 17.4023 6.32353 --1.7874 16.6838 5.75903 --1.42245 15.8191 6.07022 --1.15527 15.2126 6.76944 --1.67334 14.3673 6.44217 --2.59624 14.6765 6.48107 --2.25319 14.9696 5.53179 --1.24346 15.0899 5.50036 --1.24152 14.3561 4.77137 --1.01712 13.6194 5.43449 --0.165073 13.4877 5.90748 --0.344089 12.9885 6.72692 -0.170122 12.6919 7.5525 -0.856537 12.6687 8.30853 -1.19168 13.4238 7.78978 -0.843016 13.8562 6.9856 -0.497063 14.6782 6.43598 -0.987224 14.2537 5.66626 -0.97415 15.1545 5.15463 -0.754054 14.9442 4.20441 -1.25312 14.4422 3.42775 -1.98992 13.9128 3.35292 -2.64772 13.9833 4.19103 -3.15463 13.5335 4.93587 -3.23733 12.7239 5.4081 -2.40366 12.1578 5.62925 -1.72917 12.8371 5.36006 -1.34361 12.0461 5.84586 -0.439896 11.8431 5.51642 -0.653859 11.4607 4.63538 --0.365478 11.5811 4.60041 --0.582618 12.5703 4.82899 --1.50038 12.6282 5.22958 --1.77765 12.8064 6.23654 --2.46151 12.3094 5.73303 --3.26406 12.9173 5.54064 --4.19563 13.2809 5.92031 --3.7498 14.1176 5.70755 --3.38601 15.0786 5.81031 --3.46643 16.0532 5.55687 --3.55266 15.9249 4.60491 --3.42449 15.4783 3.76771 --4.35322 15.1399 4.13377 --3.72416 14.5024 3.68028 --3.94446 14.05 2.78798 --4.46877 13.2378 2.43268 --5.07211 13.9186 2.00011 --4.70697 14.4417 1.24035 --3.75031 14.2793 1.3437 --3.75385 14.6448 0.3652931 --3.68044 14.0747 -0.3757729 --2.7763 14.2921 -0.08460558 --2.08005 14.9841 0.2148171 --1.16099 15.1793 -0.02616548 --0.914376 15.1192 0.9394001 --0.842282 16.0243 0.4220811 -0.06495947 15.7628 0.1862331 -0.441015 16.4712 -0.4377529 -0.380865 17.0878 -1.21726 -1.23863 17.4652 -1.51679 -1.67899 16.6344 -1.28902 -2.66465 16.4733 -1.32675 -2.78594 17.4195 -1.29102 -2.77903 17.8583 -0.3950459 -3.23536 17.2737 0.2824581 -2.89888 17.7271 1.0711 -2.1202 17.7307 1.65862 -1.50747 17.5527 0.9664801 -1.14867 16.6395 1.13757 -1.34209 16.1387 1.93622 -0.384462 15.9773 1.56542 --0.641332 16.0509 1.586 --0.675315 15.6496 2.5297 --1.25586 16.4816 2.71904 --0.25321 16.5734 2.86834 -0.12381 17.4354 2.56546 -0.02889827 18.2421 3.13185 --0.08362913 18.6968 2.36022 -0.460568 19.4027 1.94047 --0.176184 20.1338 1.8605 --0.005404535 21.0883 1.68407 --0.923716 20.9229 1.25333 --1.18397 20.28 0.5181501 --0.50181 19.5299 0.6296351 --1.13942 19.0193 0.03415492 --1.99437 18.7508 0.5891121 --1.67405 17.973 1.12654 --2.02125 17.742 2.02912 --2.78851 18.271 2.4401 --3.04128 17.3312 2.51895 --3.47363 16.5652 2.03891 --3.32641 15.6433 1.59156 --2.31402 15.8681 1.63882 --1.98204 16.0918 0.7037461 --2.32094 16.9963 0.7324481 --2.56964 17.6899 0.05118072 --3.46455 17.2733 0.1348021 --3.92358 16.9164 0.9495841 --3.68374 17.7302 1.41665 --4.15213 18.5586 1.29552 --3.94066 18.6875 2.23518 --3.70992 18.3973 3.16562 --4.42848 17.7327 3.04279 --4.42269 16.8093 2.5853 --4.6135 17.5477 1.95493 --5.48583 17.3385 1.48943 --5.56177 17.8833 2.32269 --6.25062 17.2807 2.75285 --6.04636 16.3377 3.06366 --5.99379 15.3661 2.67272 --5.25129 14.9935 2.20611 --5.11506 14.7025 3.13457 --5.94825 14.742 3.70721 --6.76718 14.5218 4.17508 --7.64833 14.286 3.91217 --8.48066 13.6841 4.13956 --8.71028 12.7621 3.98458 --8.63706 11.8824 4.10091 --9.30519 11.9795 4.791 --9.60779 12.0998 5.71001 --9.9182 12.9455 5.97602 --10.4378 12.0748 6.27581 --11.3385 12.3258 6.58796 --11.9591 12.1253 7.34451 --11.1922 11.5639 7.31083 --10.7892 12.0831 8.01671 --10.8355 12.4553 9.00503 --10.7723 13.4059 9.3979 --9.99219 12.7641 9.51741 --9.7969 13.5445 9.03142 --9.21419 14.055 9.70512 --8.52356 14.1249 9.11537 --8.77146 14.3335 8.03152 --8.30906 13.442 8.13381 --7.65795 12.9101 7.5233 --7.77102 12.0284 7.06002 --8.54402 12.2986 6.58778 --8.00956 13.0284 6.1516 --8.32556 13.9354 5.98031 --9.26822 14.2408 5.7195 --10.2079 13.7981 5.6056 --11.1499 13.5043 5.94127 --11.4798 14.4963 6.07898 --11.2424 15.3901 5.61624 --12.1883 15.2412 5.31857 --12.9426 15.3517 5.96643 --13.257 14.9004 6.79878 --13.7201 15.7343 6.96362 --14.4846 16.1115 6.4297 --14.1576 17.0949 6.35454 --14.4024 18.0921 6.46292 --15.066 18.1074 7.21868 --14.7815 18.9005 7.73993 --14.3657 19.5818 7.08913 --14.3808 19.8247 6.07255 --13.4988 19.9126 6.4124 --12.8453 20.5526 6.94732 --12.8238 19.9155 7.66816 --12.7426 19.5732 8.57616 --12.3106 20.4421 8.54757 --11.7231 21.1386 8.19128 --11.1314 21.8719 8.50927 --11.0786 21.5382 9.40812 --11.1045 22.226 10.171 --11.224 23.1621 10.6017 --11.4934 23.8042 9.84163 --10.4935 23.8568 9.82033 --10.7217 23.1408 9.1468 --11.2725 23.8095 8.65374 --11.672 24.6458 8.92554 --12.0286 24.3617 8.05158 --11.3882 25.0955 7.76713 --11.5551 25.1529 6.75539 --11.2307 24.7723 5.85754 --10.998 25.4796 5.07811 --11.0224 24.9294 4.28228 --10.8878 24.7804 3.27606 --11.73 25.1761 3.60869 --11.8049 26.0698 3.97484 --12.4826 26.6494 3.57317 --12.6851 25.9648 2.8803 --12.2619 26.7898 2.38118 --11.2916 27.1111 2.37654 --10.3008 27.161 2.05817 --9.42947 27.0509 2.56853 --9.22768 26.2152 2.1585 --9.96686 25.8072 2.71565 --9.81155 26.4315 3.56138 --10.8184 26.6037 3.69458 --10.1974 27.3207 3.8354 --10.8469 27.9044 4.44608 --11.2456 28.4248 5.15947 --11.8924 28.6839 4.44442 --11.161 29.2096 3.88545 --10.5821 29.2773 4.70696 --10.0537 28.6776 5.33458 --10.1136 27.7222 5.62623 --9.16808 27.7237 5.37345 --8.32391 27.3597 4.94792 --8.50325 26.9036 5.84446 --8.39876 27.2097 6.82726 --9.08623 26.692 7.22173 --8.93361 25.7721 7.62513 --9.80909 25.5841 8.00477 --9.50356 25.4566 8.96193 --10.2822 24.7968 8.72291 --9.41941 24.5431 9.22336 --8.65687 25.1673 9.10779 --8.64887 26.0797 8.69144 --8.40991 26.9931 8.92713 --8.4163 27.9153 8.70296 --9.22486 27.5475 8.17626 --9.62621 27.2897 9.06818 --10.2576 28.03 9.10986 --9.41572 28.4272 8.71245 --10.0344 29.2053 8.72285 --10.3824 29.761 8.01683 --9.98536 30.5008 7.31604 --10.3977 30.4182 6.39354 --9.63828 30.9024 5.99087 --9.14583 31.6435 6.53671 --8.88123 30.6531 6.53538 --8.6163 30.6703 7.5364 --8.32974 30.1851 8.31819 --7.72426 29.9617 9.05667 --7.78054 29.5889 9.92911 --8.72622 29.5672 10.2577 --9.40472 28.8636 9.97381 --8.8878 28.0066 10.1673 --8.63503 27.0435 10.3864 --8.23552 26.8562 11.2144 --8.30371 25.9597 10.8453 --7.49626 25.4387 10.9248 --7.64323 25.9456 11.7435 --6.67118 25.8329 11.7934 --6.22392 25.4922 12.6391 --6.68724 25.2604 13.5174 --6.53063 24.2547 13.5146 --6.50803 24.1951 14.5109 --6.35159 23.1884 14.5512 --6.64698 22.3832 14.9289 --5.87524 22.0155 14.386 --6.46311 21.3609 13.8934 --5.8008 20.653 13.7103 --5.95663 20.8194 14.7108 --5.78892 20.0562 15.2081 --6.79034 20.1367 15.4707 --6.56838 19.4126 16.158 --6.33411 19.7905 17.1093 --5.69806 20.4256 17.5693 --6.38729 20.025 18.1749 --6.82747 20.8672 17.7611 --7.75607 20.5323 18.0544 --7.77128 21.4468 17.7469 --7.98902 21.4098 16.7648 --7.94715 21.6949 15.8156 --8.84359 21.9206 15.5293 --8.25721 22.4538 14.8739 --8.66028 21.5561 14.633 --7.73426 21.1808 14.4599 --7.7267 21.2213 13.4928 --7.91768 20.387 13.0664 --7.15212 19.9307 13.4764 --6.9748 20.0812 12.5389 --6.85838 19.0735 12.4001 --6.373 19.4113 11.5983 --5.53408 19.4063 11.096 --5.58046 18.3944 11.0819 --6.57878 18.2776 11.0732 --6.7716 19.1791 10.6589 --6.9496 18.8242 9.71626 --7.85146 18.7582 9.30556 --8.06712 17.9619 9.82626 --9.09339 18.0908 9.58696 --9.05845 18.5796 8.72757 --9.6113 19.286 9.18257 --9.10444 20.1718 9.28276 --8.43095 20.6762 9.80312 --8.15731 21.4969 9.38439 --7.38779 21.7312 8.8319 --7.06982 20.9082 8.39547 --7.07745 20.6091 7.42619 --6.75878 20.2437 6.46491 --7.16854 19.5161 7.03336 --7.28399 19.2871 6.06526 --8.16095 19.6872 6.26839 --8.55798 18.9445 5.70717 --7.79387 18.6912 5.21884 --8.15762 17.9344 5.56196 --8.32685 17.8129 6.57243 --8.09152 17.7756 7.59261 --7.13533 17.4485 7.56962 --7.19984 16.5419 7.06124 --6.37244 16.7261 7.59603 --5.53516 16.7906 7.10694 --6.0836 16.8038 6.33158 --5.36871 16.253 5.86744 --4.64863 15.7612 5.40358 --4.40184 16.0482 6.3464 --3.38989 15.9972 6.59618 --2.45828 15.6984 6.87665 --2.70979 15.0941 7.63502 --2.65614 14.4068 8.30152 --3.29823 13.8992 7.73664 --4.13357 13.314 7.63234 --3.93549 13.254 8.62703 --4.27471 13.7032 9.47636 --4.36827 14.2682 8.62852 --4.286 15.2722 8.68175 --5.16707 15.0771 8.20588 --5.71445 14.243 7.98784 --6.54056 14.6811 8.31724 --7.09888 14.4876 7.51583 --7.15116 14.4101 6.51772 --6.19464 14.1804 6.25818 --6.6048 14.7068 5.57449 --6.61881 15.7001 5.72489 --6.85365 16.0628 4.80607 --7.35745 16.4124 5.56792 --8.29022 16.015 5.61004 --8.95671 15.8277 6.27251 --9.85121 16.2713 5.94911 --9.28472 17.1194 5.97091 --9.91582 17.2196 5.2101 --10.7076 17.4083 5.87625 --11.3668 18.1029 5.93351 --11.3316 17.7913 6.86248 --11.9532 17.0945 6.55653 --12.0157 16.1564 6.19636 --11.1582 16.0164 6.71534 --10.636 16.5423 7.39594 --10.0846 16.3599 8.21242 --10.1966 15.6697 8.85723 --10.6821 16.5589 9.09104 --10.2897 17.4765 8.91214 --10.3983 18.4758 8.82049 --11.0062 18.1958 9.56373 --11.3912 18.9653 10.012 --11.9633 19.3029 10.6606 --12.6825 19.9727 10.2453 --13.001 19.2707 10.8808 --13.2225 18.4832 11.4649 --13.7364 17.9652 10.7489 --13.491 18.1487 9.8152 --13.6688 18.3196 8.90111 --14.0924 19.2215 9.15673 --14.8303 18.6162 9.01769 --15.546 18.5869 9.68826 --15.189 19.5417 9.94389 --15.3261 20.3852 9.54826 --16.0816 20.8648 10.0648 --16.0719 20.7038 11.0051 --15.392 21.2836 11.4137 --15.0814 21.6424 12.2386 --14.2255 22.0773 12.0597 --14.3175 21.5717 11.2119 --14.35 22.5412 10.9471 --15.1716 22.8083 10.4862 --14.6032 23.4951 10.9884 --15.0184 23.7336 11.8908 --15.6177 24.4219 11.4799 --14.9831 25.1431 11.806 --14.6591 25.9902 12.29 --14.0069 26.0659 11.5154 --13.7821 25.7609 10.5684 --14.0382 26.1255 9.65701 --14.6192 25.7191 9.07794 --14.1662 26.5375 8.57947 --13.4996 26.5519 7.78394 --13.0565 27.2796 7.28131 --12.3376 27.8084 7.70364 --12.5647 27.8163 8.73361 --12.3268 28.7715 8.73811 --11.6648 28.0278 8.98065 --12.1483 28.281 9.87824 --12.5058 29.0296 10.4544 --12.2797 29.8363 9.84363 --11.3144 29.8429 9.83197 --11.1412 30.8539 9.70813 --10.7327 31.2912 10.501 --9.95005 30.9185 10.9683 --9.51922 31.812 11.215 --8.61395 31.7393 11.5796 --7.62069 32.0891 11.4878 --6.98543 32.8509 11.6546 --6.65956 33.0836 10.7357 --5.76803 32.9386 11.1103 --5.03468 32.5617 10.5058 --4.18745 33.1165 10.898 --3.44285 33.7988 10.6909 --3.24273 33.6595 9.70195 --2.30534 33.5947 9.52734 --2.41434 32.8554 8.77001 --2.52222 33.5038 8.00066 --2.94476 33.217 7.12054 --3.27383 33.2976 6.1558 --3.81845 33.8591 6.73014 --3.46499 34.464 5.985 --4.19114 33.8307 5.53504 --4.40603 34.6095 6.07078 --5.27736 35.0532 6.11532 --5.26815 36.0484 6.0582 --4.70028 35.713 6.85318 --4.9557 35.9791 7.79962 --4.55111 35.1734 8.14245 --4.47178 34.4408 8.73101 --4.82932 33.5637 8.8421 --5.57064 33.2414 8.33791 --5.35456 32.2679 8.23034 --5.09874 31.3946 8.68109 --4.39697 30.7347 9.09035 --4.03461 29.8492 9.21395 --4.62377 30.043 9.99314 --5.02053 29.2529 10.446 --5.28538 28.4704 9.85525 --4.76731 29.2107 9.33744 --4.55711 29.5407 8.32919 --4.92283 28.6502 8.25345 --4.38789 27.7592 8.24648 --3.92974 28.2239 8.98901 --3.074 27.7321 8.62432 --2.1566 28.3162 8.49676 --2.64666 29.1577 8.89111 --2.84533 30.0454 8.53329 --2.20925 30.7923 8.63508 --2.21372 31.0146 9.62304 --2.55124 30.0652 9.43756 --2.70216 29.3833 10.1943 --3.12436 28.6663 10.7847 --4.067 28.8361 10.7292 --4.73832 28.6901 11.388 --4.14375 29.3822 11.8856 --4.43699 29.6376 12.8162 --5.17753 29.1313 12.3363 --5.88799 28.8099 12.81 --6.58178 28.043 12.5943 --6.31946 27.6086 13.401 --7.02774 26.9316 13.6603 --6.77608 27.0635 14.6372 --7.75785 27.2986 14.5927 --8.57901 27.8709 14.4942 --8.75431 27.1342 13.8436 --8.90921 27.4392 12.8929 --8.45285 28.2449 13.2187 --8.97362 29.0072 12.9034 --9.44538 29.1884 11.971 --10.1764 28.5595 11.8837 --10.7553 29.4404 11.9314 --10.9765 29.6709 12.84 --11.9793 29.4459 13.1197 --11.708 28.6105 13.4334 --12.4655 27.9558 13.4221 --12.6194 27.0188 13.5918 --12.5193 26.5194 14.4168 --12.7919 25.659 13.9317 --12.0326 25.7529 13.1727 --11.8423 24.8606 12.8716 --11.6441 23.9478 12.5819 --10.7338 24.3655 12.5403 --10.8929 24.3589 13.4936 --10.8971 24.919 14.3146 --10.0419 24.6402 14.7477 --10.4208 23.869 15.1769 --10.1459 23.2333 15.9657 --10.1997 22.281 15.869 --10.9178 21.7459 15.419 --10.4627 20.9052 15.2484 --9.45757 20.6309 15.045 --10.2096 20.7305 14.4045 --9.67737 19.9426 14.0449 --9.44708 20.0456 13.0371 --10.1636 20.3439 12.3764 --9.93726 21.2046 11.9582 --10.878 21.294 12.2193 --11.0462 20.4784 11.6643 --11.4437 20.3958 10.7256 --10.6169 19.9642 10.3173 --10.1121 20.7638 10.7503 --9.43844 20.1096 11.04 --8.42068 19.9867 11.2016 --8.13712 21.0161 11.011 --8.64852 21.8369 11.3814 --7.80182 22.2698 11.1089 --7.31843 22.9664 11.5622 --7.02471 23.8627 11.2141 --6.93736 23.6424 10.2278 --7.16013 23.413 9.31045 --6.88097 22.9832 8.49811 --7.31563 22.9877 7.5938 --7.49454 23.9111 7.78464 --8.24513 24.4824 7.5042 --8.64645 23.6841 8.02038 --9.45013 23.46 7.49977 --10.1766 22.7506 7.52309 --10.0913 21.7704 7.92333 --9.44326 21.0654 8.15634 --9.00747 20.5215 7.4962 --9.9194 20.3362 6.96614 --9.46075 20.8893 6.29151 --8.59556 20.6725 5.76904 --7.62193 20.9777 6.01872 --7.54378 21.6425 6.71835 --7.8336 22.3778 5.99442 --8.7014 22.0745 5.51478 --9.10231 22.8232 6.14775 --9.59108 23.7135 6.13938 --10.2764 22.9355 6.10374 --9.81053 22.7523 5.29022 --10.2986 22.1687 4.5773 --9.61676 22.6684 4.04598 --8.79499 22.8737 3.48155 --8.47979 21.9083 3.5764 --7.53564 21.9349 3.84552 --7.92729 21.6249 4.65492 --8.8892 21.3891 4.48529 --9.15564 20.4375 4.74056 --9.25875 19.9003 3.86467 --8.89102 20.0785 2.95756 --8.54433 20.2421 2.02005 --8.91626 19.354 1.83075 --9.83942 19.2573 2.38232 --10.6488 18.8306 1.94635 --11.324 18.8496 1.17435 --11.8358 19.2555 1.87561 --12.6039 19.1611 1.34553 --13.5834 18.8576 1.55826 --14.2076 18.4108 2.28143 --13.9109 19.2972 2.75964 --14.7489 19.3971 3.11732 --14.9109 19.8329 4.03503 --14.7385 20.196 5.06777 --15.4177 20.8694 5.08697 --14.8295 21.5392 4.62584 --14.5365 22.1167 3.89493 --14.7519 22.6375 4.82695 --15.0782 23.5123 4.38845 --14.4927 23.6345 3.49799 --14.4519 22.7284 3.10642 --13.5399 23.0164 3.06224 --12.7164 23.5819 2.77078 --12.4721 22.9288 3.51393 --13.2704 22.6873 4.05963 --13.2012 22.4541 5.0679 --12.5861 21.7299 5.41543 --12.3906 21.3418 4.56663 --12.1357 20.356 4.59511 --11.2186 20.7629 4.20567 --10.5819 21.3839 3.69541 --9.91111 21.3597 2.97195 --9.89914 20.3967 2.96763 --10.5884 20.3676 2.19941 --11.2271 20.5709 1.40792 --11.1249 21.4148 0.9303571 --10.9337 21.6488 0.0077598 --10.4352 21.933 -0.7746409 --10.2809 22.7056 -0.1415739 --10.1535 23.7122 -0.04546008 --9.6787 24.3731 -0.6079469 --10.2933 24.2237 -1.37613 --10.1628 23.2727 -1.43883 --9.588 22.4226 -1.41399 --8.82102 22.019 -1.84663 --7.87165 22.244 -1.65591 --8.20335 21.5092 -1.02498 --8.71766 22.0299 -0.2738599 --7.91513 22.2563 0.3206021 --8.01555 23.2288 0.2909331 --7.06753 22.9125 0.3337921 --6.75596 22.4776 1.15229 --6.09146 21.6744 1.39407 --6.35746 21.1275 2.1671 --6.23289 20.491 1.45777 --6.72771 19.7569 1.06988 --6.40541 20.4255 0.4028791 --5.87898 19.5314 0.4553071 --4.95733 19.2612 0.1149081 --4.68673 19.715 -0.7375399 --4.34603 18.8122 -0.9937629 --4.73714 18.0992 -1.57013 --4.61418 18.2579 -2.5283 --3.73969 18.0592 -2.178 --3.1983 17.5276 -2.76107 --3.45876 16.8411 -2.0271 --3.53714 16 -1.46206 --3.28982 15.1484 -1.81019 --3.77343 14.8653 -2.61369 --4.69259 14.6342 -2.88733 --4.64522 15.4693 -2.29562 --4.71563 16.432 -2.3915 --5.26857 16.6096 -3.22651 --4.81864 16.1617 -4.04931 --4.00198 16.5182 -4.40629 --4.00945 16.5454 -5.46276 --3.174 16.1126 -5.60349 --2.2981 16.5207 -5.37245 --1.62959 16.0833 -4.78494 --2.005 16.5212 -4.00926 --1.41827 17.2526 -4.24463 --0.737663 17.9472 -4.42708 --0.707975 18.6644 -3.77633 --0.477404 17.8623 -3.28177 --0.491491 17.0307 -2.61163 --1.18405 16.4317 -2.32401 --0.87908 15.4797 -2.57836 --1.05936 15.4036 -1.59522 --1.74512 14.74 -2.07016 --2.28566 13.9364 -1.86564 --2.56563 13.7466 -2.84878 --1.59764 13.5062 -2.74119 --1.39335 13.434 -1.81093 --0.789178 13.9324 -1.23541 --0.630491 14.4744 -0.5363729 --1.42254 14.0499 -0.2644969 --1.22407 13.2963 0.3092021 --1.20557 13.8385 1.10803 --0.310204 13.381 0.9451281 --0.208566 13.0277 1.85059 -0.112033 13.0655 2.77406 -0.855885 13.4166 2.21388 -1.71913 12.8561 2.36732 -2.14261 13.2269 1.53237 -2.37557 13.8036 0.7403961 -2.75784 12.9659 0.3603881 -2.98528 12.0948 0.8661851 -3.15158 12.5589 1.64824 -4.05116 12.0305 1.93617 -3.72786 11.3059 1.40974 -4.03358 10.4985 0.9882451 -3.85046 10.9665 0.1391871 -3.47699 11.7915 -0.1456819 -4.14219 12.5718 0.01946702 -4.49723 12.3617 -0.9354979 -4.21094 11.462 -0.9106189 -3.81845 10.8013 -1.61889 -4.01253 10.0446 -2.18509 -3.11203 9.79036 -1.89762 -2.4473 9.44114 -2.62352 -1.97905 8.66032 -3.00544 -2.69532 8.64203 -3.81414 -3.71184 8.55097 -3.8567 -4.68758 8.41798 -3.93152 -5.50505 8.79105 -4.21761 -5.96146 9.53224 -4.68463 -6.29175 9.78235 -3.81574 -5.64611 10.4331 -3.37308 -6.17562 11.2882 -3.38853 -5.74797 11.3421 -2.51246 -6.10933 12.2574 -2.18542 -6.82081 12.9787 -2.06302 -7.57666 12.7823 -2.74385 -8.36497 12.618 -2.18786 -8.55766 11.5582 -2.22107 -9.45918 11.9311 -1.9806 -9.22232 12.7989 -1.60563 -8.5771 13.5482 -1.669 -8.49815 13.7191 -0.6790829 -8.35238 12.7589 -0.6641639 -7.95902 12.3391 0.1353041 -8.69024 12.6054 0.6704431 -8.19971 13.1929 1.26449 -9.10818 13.4939 0.9835151 -9.99804 13.8734 1.11271 -10.9303 13.7171 1.41382 -11.5957 13.4228 0.6791311 -11.1877 13.1363 -0.1422079 -11.6841 13.159 -0.9918249 -11.4943 13.2115 -1.95847 -10.7377 12.873 -2.47347 -11.018 13.5171 -3.21163 -11.0337 14.4266 -2.86276 -11.4899 14.7399 -2.04813 -10.7689 14.4246 -1.47986 -9.86468 14.2214 -1.45498 -9.09521 14.3583 -2.09196 -8.65639 14.5014 -1.19074 -8.98694 15.442 -0.8362909 -9.60774 15.8074 -0.1475529 -10.4712 15.7554 -0.6797699 -11.0386 15.6113 0.1263181 -10.7982 16.5624 0.09936562 -11.6387 16.4219 -0.3550479 -11.5043 16.119 -1.38205 -11.6172 16.922 -1.87454 -10.6392 16.9768 -1.61227 -10.3031 16.407 -2.42379 -9.80221 15.5286 -2.7213 -8.82598 15.807 -2.71149 -8.05578 16.3202 -2.21496 -7.73755 16.0784 -1.30705 -7.93887 16.7972 -0.7168699 -8.56694 16.9059 -1.44657 -8.4034 17.6939 -2.00826 -8.96113 18.4796 -2.38433 -8.74021 19.2884 -1.80261 -8.17251 19.7736 -2.49853 -8.24505 18.9045 -3.11557 -7.35727 19.4067 -3.01368 -6.88504 20.2169 -3.15119 -6.20308 20.2572 -2.44057 -6.2362 19.2299 -2.4124 -5.83622 18.4712 -2.93075 -5.21585 17.9383 -2.36483 -5.78784 17.5026 -1.59939 -5.12781 16.7502 -1.39188 -5.15681 16.4737 -2.33079 -4.32675 16.1391 -1.82259 -4.17644 16.0286 -2.82715 -4.11268 15.0576 -3.10069 -3.29183 14.8842 -2.46566 -2.74901 14.4169 -1.74413 -3.28027 14.5921 -0.9052209 -3.49168 15.5102 -1.05106 -3.3233 15.7057 -0.1340779 -4.11217 16.2769 -0.4250849 -4.32086 17.2559 -0.5273339 -5.10273 16.9579 0.08164742 -6.02611 16.8587 -0.1992599 -6.38374 15.9488 -0.2033009 -6.60468 15.0956 -0.5556219 -6.5291 14.5377 0.2970341 -6.69914 14.996 1.21255 -7.72406 14.9528 1.20703 -7.42749 14.1166 1.65775 -6.75638 13.8339 1.01141 -6.79511 12.795 0.7808851 -7.08023 12.0138 1.28122 -6.16417 11.619 1.05231 -5.2585 11.225 0.6958311 -5.76247 10.4617 0.4003531 -6.67506 10.9513 0.4695601 -6.90862 10.2834 -0.2836099 -7.54889 10.3135 -1.03692 -7.3891 11.2927 -0.8302289 -7.21793 11.0366 -1.82547 -7.55349 10.3636 -2.53339 -7.50046 9.51802 -3.11044 -8.49499 9.84711 -3.29108 -8.93959 10.2307 -2.55318 -8.89762 9.22939 -2.4792 -8.19587 8.53608 -2.45481 -7.5322 8.26624 -3.11064 -7.50951 7.45174 -2.60161 -6.75295 6.97222 -2.18809 -6.53193 6.21022 -1.59906 -6.7557 5.61708 -0.8388259 -7.16309 4.75674 -0.3926339 -8.07893 4.94791 -0.7477459 -8.58175 5.7588 -1.05247 -8.73944 5.56041 -0.1008999 -9.54703 5.91384 -0.5783019 -9.97167 6.71359 -1.09357 -10.9405 6.40275 -1.28219 -10.3943 5.60603 -0.9161679 -10.0825 4.69832 -1.23265 -9.66028 4.13028 -1.88411 -9.65989 3.55074 -1.04513 -9.07837 3.42679 -0.2302949 -8.74043 3.27531 0.7284411 -7.81465 2.94594 0.4583241 -7.7536 3.52657 -0.4180499 -7.39119 2.90439 -1.18979 -6.68397 2.29199 -0.8793019 -5.90508 1.86245 -1.35326 -6.23148 1.17782 -0.7805209 -6.72145 0.7808919 -1.51598 -7.37464 1.56084 -1.38686 -8.15289 2.114 -1.65867 -8.69881 1.69563 -0.9196719 -8.28132 0.9221259 -0.4411449 -7.45072 0.3712899 -0.5519469 -6.91691 -0.1122661 0.08593922 -6.84169 0.7837989 0.4089251 -7.71565 0.5918129 0.8180451 -8.22613 0.04946713 1.43958 -7.53723 0.7260629 1.87917 -7.70068 -0.004851426 2.508 -7.58588 -0.2859261 3.49786 -8.43615 -0.1178131 3.93184 -9.30518 0.1615089 3.40811 -9.41425 -0.2380461 2.51344 -10.3668 -0.4206981 2.61784 -10.8675 -0.9923131 2.02712 -11.3451 -1.64252 2.64231 -12.2043 -1.46011 3.02585 -12.841 -1.87074 3.6303 -13.3574 -1.39065 2.9245 -13.5546 -2.2845 2.54438 -13.5102 -3.30738 2.37301 -12.7604 -2.66548 2.1235 -12.0165 -3.10839 1.67774 -12.2255 -4.0732 1.65731 -11.675 -4.8128 1.95446 -12.3006 -5.07039 1.21079 -13.011 -5.29115 1.84828 -13.5975 -4.65098 2.28432 -13.6996 -5.1071 3.17134 -13.7738 -4.12519 3.26611 -14.762 -4.24527 3.41213 -14.2947 -3.54054 3.96479 -13.7021 -3.4188 4.80785 -14.421 -3.28671 5.5005 -15.1368 -3.21102 6.22903 -14.3301 -3.35425 6.75972 -13.5779 -2.64388 6.87554 -13.27 -2.27044 6.01014 -13.3022 -1.68662 6.89504 -12.4448 -2.04498 7.14007 -12.6331 -1.20495 7.59656 -13.1109 -1.6579 8.36083 -12.5692 -2.48082 8.56547 -12.1509 -3.00983 7.76146 -11.4233 -2.93581 8.44748 -10.6631 -3.3112 8.81162 -10.5238 -3.25028 9.80773 -10.4913 -2.47696 10.4687 -11.3325 -2.31741 10.0882 -11.8408 -1.81155 9.44476 -10.8929 -1.58794 9.61731 -10.1958 -2.24498 9.25222 -10.0987 -1.47947 8.59929 -10.7279 -1.20426 7.81698 -10.6846 -0.2451991 7.72858 -11.5064 0.1691699 8.17696 -12.4384 0.3313159 8.51069 -12.5643 0.3041069 7.49128 -12.555 0.007186884 6.5112 -12.728 0.9916479 6.23156 -13.0607 0.4845149 5.47878 -13.9815 0.8915009 5.45317 -14.075 0.4423769 6.28157 -14.872 0.4634449 6.94033 -14.5894 1.22388 7.58249 -14.4178 2.18795 7.97053 -15.1728 2.73006 8.2562 -15.2277 3.70626 8.3748 -15.8279 4.13734 7.68136 -16.1859 4.73616 8.3207 -16.0565 5.73072 8.51748 -16.6513 5.78549 7.63295 -16.3539 5.86847 6.64533 -16.8915 6.71563 6.62988 -16.7622 7.44818 7.42743 -16.8473 8.32405 7.01063 -17.0889 7.62693 6.39962 -18.021 7.49991 6.72318 -18.4292 7.04308 7.48654 -17.8713 7.04445 8.21873 -18.635 7.68682 8.26433 -18.815 7.58923 9.25394 -17.8935 7.98852 9.33638 -16.9244 7.8215 9.14199 -17.0068 7.25191 9.95693 -16.6761 7.23133 10.8904 -15.7385 7.15514 11.1397 -15.4008 7.21476 10.2231 -15.51 7.3227 9.20804 -14.6631 7.75344 9.07828 -14.6732 8.64023 9.53167 -14.8314 8.4702 10.5628 -14.5486 9.33487 10.4142 -13.7421 9.19232 11.0178 -13.1292 9.52923 10.2803 -12.1379 9.79084 10.192 -11.7291 10.0686 9.33731 -10.9015 9.59628 9.19264 -9.94418 9.19328 9.27163 -9.33685 8.73662 10.0227 -8.72811 8.76409 10.8111 -9.00326 9.37491 11.496 -9.95992 9.13579 11.2984 -10.2547 8.82254 12.1378 -10.732 9.55905 12.6822 -10.8296 8.61703 13.025 -11.6086 8.96389 12.5149 -12.0063 8.84973 11.603 -12.278 7.88526 11.3846 -12.4442 8.27491 10.5251 -12.9224 7.39231 10.4808 -13.8273 7.36877 10.8131 -13.6138 6.46208 11.283 -12.7989 6.09145 10.9745 -11.9042 6.23218 11.3409 -11.1763 6.67507 10.8807 -11.1765 6.57947 9.90596 -11.9902 6.99378 9.57216 -12.6891 6.95776 8.82914 -12.9826 7.80939 8.22109 -12.4113 8.54069 8.52487 -11.9244 8.22093 9.38381 -11.5476 7.61846 8.70383 -10.8959 8.22863 8.18702 -11.1378 8.23449 7.25654 -11.0785 8.16453 6.21069 -11.8865 8.71826 5.85197 -12.4492 9.11254 5.11883 -12.7313 9.54381 5.9952 -12.5664 9.69487 6.94621 -13.0067 10.5938 6.6352 -13.1022 11.3145 7.29383 -12.2282 11.724 7.48144 -11.6862 11.34 6.73145 -11.269 10.9814 7.49731 -10.8097 11.8704 7.42777 -10.5706 11.9207 8.31134 -10.3168 10.9911 8.63375 -9.76887 10.8314 7.72261 -9.99179 10.9122 6.79248 -10.2282 10.5726 5.88075 -9.85812 9.65817 6.03139 -10.7254 9.68067 5.54246 -10.8023 8.91803 4.84564 -10.5696 7.9453 5.05633 -9.63451 7.50852 4.71216 -9.90456 7.20913 3.82767 -9.45848 7.85723 3.27292 -8.89371 8.27827 2.57729 -9.18967 7.46231 2.12529 -8.70528 6.62066 1.98016 -8.44303 6.25785 2.85104 -7.50815 6.27924 3.12641 -7.39668 6.16943 4.09527 -6.76839 5.52162 3.78903 -6.0568 6.21809 3.86504 -5.1453 6.51745 4.26151 -5.43925 6.41911 5.19551 -5.18374 5.59566 4.69413 -5.47873 4.70435 4.82979 -6.50764 4.92128 4.94454 -6.96915 5.75274 4.98227 -7.2877 6.47667 5.70282 -8.11741 6.98825 5.51793 -8.98853 7.23381 5.75365 -9.04127 6.82593 6.6848 -8.78215 5.90083 6.37736 -8.76819 5.29964 7.11776 -8.87037 4.36031 7.36714 -8.49169 4.11555 6.47144 -8.65188 3.31163 7.07085 -8.48953 2.64918 7.81 -8.34696 2.02278 7.07663 -9.07429 1.81492 6.41019 -9.57868 2.59177 6.55756 -10.4527 2.52802 7.09819 -11.3609 2.106 7.10637 -10.8296 1.23847 7.26659 -10.0883 0.5782899 7.1699 -9.53635 -0.1155801 6.58857 -10.0968 -0.9374221 6.49384 -9.96645 -1.87356 6.16512 -9.58884 -1.7883 5.23675 -8.76467 -2.29862 5.24379 -8.64212 -3.03635 4.68747 -8.02999 -3.20739 3.99563 -8.0305 -2.27266 3.89984 -8.95433 -2.47657 3.78262 -9.29519 -1.51841 3.76367 -9.87541 -2.16586 3.36412 -9.95747 -2.91339 4.08079 -9.96427 -3.7127 3.43046 -9.9699 -3.24692 2.49115 -10.7544 -3.87164 2.74204 -11.5959 -3.69565 3.29355 -11.7122 -3.14938 4.14449 -11.5251 -2.42222 4.82992 -10.8392 -2.05747 4.2071 -11.2214 -1.4553 4.92721 -10.8758 -0.6257981 5.35953 -10.1275 -0.02145137 5.49908 -10.6538 0.8276579 5.45356 -9.81455 1.14572 5.03653 -10.6187 1.56089 4.53396 -11.4712 1.24021 4.98142 -11.7335 2.10016 5.32959 -11.5341 3.02507 5.3824 -11.7029 3.98609 5.69936 -12.612 4.10068 5.92738 -12.9735 3.25123 5.56921 -13.6124 2.63766 5.95342 -13.5791 1.82761 6.39386 -12.7932 2.36169 6.61028 -13.1482 2.81972 7.38411 -13.9015 3.26104 6.86619 -14.5598 3.96807 6.76732 -14.1935 3.97889 7.61428 -14.11 3.90676 8.62166 -14.0887 4.86329 8.56245 -14.2906 5.60238 9.21296 -13.8053 5.02788 9.86693 -13.2461 4.1832 9.87214 -12.8723 3.62331 9.09127 -12.2644 2.91177 9.42284 -11.2917 3.10787 9.51225 -11.1608 4.01496 9.22662 -10.4305 4.55865 8.711 -10.1586 5.26305 9.24622 -9.30341 5.66718 8.97823 -9.29943 6.3281 8.23897 -9.70512 7.10018 7.63831 -9.73048 7.88821 8.1673 -9.59243 8.83932 7.87072 -8.755 8.3797 8.3726 -8.61592 8.63589 7.45117 -8.49761 9.4547 8.08504 -8.56647 10.1226 7.31396 -7.81455 10.5677 7.8192 -7.86778 10.9426 6.89985 -7.95043 11.8586 7.1114 -6.92459 11.8017 6.9327 -6.3144 11.3517 6.24735 -6.37731 11.9012 5.41155 -6.71531 12.7792 5.6894 -5.83416 12.9933 5.32591 -4.81598 12.9283 5.49469 -4.0039 13.3612 5.7969 -4.47033 13.7769 6.6448 -5.09838 13.0491 7.03844 -4.54928 12.5372 7.69909 -5.07214 13.2365 8.22331 -5.90627 13.5121 7.67464 -6.29105 13.9082 8.43086 -5.73768 13.5301 9.18587 -5.96596 12.594 9.58629 -6.24726 11.7194 9.12126 -6.68778 10.8423 9.42326 -5.71078 10.4726 9.41008 -5.25891 10.204 8.63882 -6.17029 10.1354 8.151 -6.12728 9.16653 8.55775 -6.93106 8.67587 8.15542 -7.58439 9.26826 8.78021 -7.50444 8.57049 9.54325 -7.543 8.15504 10.4356 -6.91775 8.28652 11.1795 -6.42502 7.8173 10.5433 -6.44103 6.86454 10.4839 -6.62567 5.91702 10.3706 -7.25231 5.61729 9.59289 -6.95888 5.48833 8.64111 -7.89566 5.34921 8.72082 -7.86305 4.64451 8.02328 -7.58976 4.41963 8.97726 -7.53403 3.45603 8.77384 -7.2993 3.294 7.81652 -6.41177 2.86823 7.41256 -6.06667 1.91557 7.29974 -5.40672 1.853 6.64803 -4.60063 1.45112 6.28887 -3.77401 1.90131 6.01014 -3.32667 2.3056 5.15108 -2.63769 1.9224 4.62053 -3.04115 1.69664 3.77278 -2.50651 1.50998 2.99811 -2.91487 0.6394779 3.32881 -3.35938 0.06876323 3.97456 -3.27614 -0.2537721 4.93971 -4.25331 -0.4119381 5.03025 -4.94791 0.3223009 5.06385 -5.66479 0.6247389 4.51652 -6.4876 0.1381029 4.48833 -5.91341 -0.7063281 4.50972 -5.43029 -1.22478 5.14824 -5.68313 -1.50504 6.11872 -5.74425 -1.86543 7.09258 -6.73269 -1.52398 6.89098 -6.96381 -0.5973121 6.7576 -7.31393 -0.1842651 5.91996 -7.58484 0.6498399 6.34968 -7.93242 1.3666 5.74199 -7.35831 0.8362679 5.03265 -6.79002 1.47976 4.51131 -6.51395 1.62009 5.42538 -5.56591 1.27624 5.4294 -4.78834 1.86218 5.38869 -4.15634 1.18582 4.9636 -4.14131 1.40317 4.01104 -4.2854 0.9713409 3.13571 -4.71509 1.26069 2.29323 -4.50979 2.19428 1.88235 -5.39935 2.31983 2.14757 -6.14324 1.94899 2.81674 -6.98179 1.44864 2.94964 -7.15928 2.27854 2.35352 -7.46322 2.36037 3.27287 -7.00074 3.25351 3.02025 -6.28394 3.94874 2.79746 -5.41412 3.46912 2.68764 -5.77743 3.41512 3.63014 -5.15391 3.63813 4.44365 -5.26245 3.20198 5.37986 -4.32837 3.07018 5.31769 -4.32015 3.89035 5.85056 -3.50091 3.39373 5.75461 -2.85566 2.83279 6.28036 -2.39678 1.98626 6.14504 -1.50053 2.33859 5.84863 -1.6515 2.73607 6.79769 -0.935418 3.22983 6.23621 -0.09677777 3.81523 5.93539 -0.150061 3.13394 5.14132 --0.352458 2.67763 5.84305 -0.04251107 1.8707 6.14099 --0.816214 1.63721 6.66419 --1.40341 2.42736 6.89144 --1.02708 3.30571 6.66649 --0.886295 3.92188 7.41185 --1.30985 3.37232 8.15562 --1.78353 4.26014 8.08779 --2.25253 3.72137 7.34142 --1.75043 4.10769 6.61635 --1.54221 4.9242 7.13061 --0.622868 5.22518 6.92903 --0.487221 5.09246 5.96747 --1.28462 4.53386 5.69083 --2.02439 4.24018 5.13132 --1.90325 4.78368 4.31437 --1.22861 4.21265 3.86225 --0.624816 4.25087 3.02885 --0.322037 3.3429 2.7779 -0.257098 2.7757 3.41322 -0.677632 3.60121 3.10115 -1.31083 4.32885 2.96231 -1.97258 3.71535 2.66625 -2.17222 2.78922 2.23691 -1.50454 2.03032 2.1361 -2.15186 1.89784 1.44207 -2.23975 2.5975 0.6830661 -1.34693 2.88244 0.4535731 -1.27154 2.86949 1.43984 -1.73013 3.76496 1.64161 -0.742335 3.69785 1.34974 -0.685522 4.62372 1.26494 -1.65019 5.07206 1.44203 -1.64907 5.37049 2.3947 -2.35313 4.80125 2.84316 -2.60079 5.46684 3.62135 -3.33216 5.32305 3.00297 -4.04849 4.59663 2.79864 -4.55605 4.98603 2.05158 -5.42603 5.00647 1.54599 -5.4981 4.02609 1.71817 -5.37985 3.08248 1.3436 -6.03692 3.68969 0.7913291 -5.12813 4.13008 0.8144591 -4.14999 4.44576 0.5977771 -3.78861 5.30065 1.04115 -2.77987 5.33707 1.18217 -2.52792 4.38834 1.08572 -2.52221 4.48135 0.07625182 -1.74136 4.90726 -0.3907509 -1.15378 4.15449 -0.2384429 -1.29891 4.43857 -1.18352 -0.720391 4.19659 -1.9906 -0.119397 4.41892 -2.82944 -0.355969 5.32116 -3.2686 -0.119142 6.14617 -2.61675 -1.0776 6.36578 -2.78959 -1.08351 7.37002 -2.62066 -1.89381 7.51691 -2.14115 -2.39781 6.67009 -2.08979 -1.92712 6.66463 -1.16088 -0.952985 6.57838 -0.9379809 -0.335133 6.18614 -0.1873869 --0.408738 6.02469 0.4817891 -0.161338 5.27121 0.4002171 --0.357776 4.4326 0.1813581 --1.11542 4.50658 -0.4005909 --1.33873 3.85648 -1.19216 --1.35514 3.39354 -0.3017899 --1.88108 4.03949 0.3296981 --2.74622 4.31873 -0.07881508 --3.16147 5.15216 -0.2641179 --3.61952 5.01746 -1.17093 --2.99378 5.80738 -1.08874 --2.63526 6.12156 -1.94933 --2.46585 5.2075 -2.3185 --3.05909 5.30334 -3.12737 --3.63342 4.77048 -2.55572 --2.9984 4.02644 -2.15977 --2.51806 3.61405 -1.36085 --3.08191 3.45852 -0.5606359 --2.81434 2.53669 -0.9791759 --3.18657 2.61399 -1.86622 --2.58598 1.91955 -2.18945 --1.771 1.62991 -1.77652 --1.75587 1.48537 -0.7645179 --2.52746 0.8348679 -0.5038549 --3.41253 1.28401 -0.4693799 --3.82664 1.61516 0.3136631 --4.82915 1.73375 0.2048101 --4.19266 2.38064 -0.06971028 --3.85204 3.06549 0.5472751 --3.90512 3.79267 1.19174 --3.71658 4.65297 1.6836 --2.78696 4.72082 1.5817 --2.00845 4.10395 1.67227 --2.66447 3.33254 1.82767 --2.87576 2.67591 2.48391 --3.96573 2.85553 2.36522 --4.39758 3.75163 2.73176 --4.83855 4.51525 3.07352 --4.44615 4.01932 3.82335 --3.41179 3.83744 3.84552 --3.46186 4.45895 4.55657 --3.87959 3.58864 4.66748 --3.53581 2.79344 5.26731 --2.66484 3.23567 5.48883 --2.31011 2.37025 5.58307 --2.38016 1.35614 5.7109 --2.51314 1.50853 4.73952 --2.32963 2.08639 3.91858 --1.58568 1.50737 4.1691 --1.60749 0.7205749 4.77454 --0.647669 0.6978599 5.03555 --1.02345 0.1129499 5.79445 --1.65835 -0.6447481 5.78678 --2.2469 -0.8098271 4.86316 --1.94465 -1.69471 5.22556 --1.28537 -2.49428 5.16242 --0.427581 -1.96023 5.4321 --0.07343573 -2.4145 4.54865 --0.249328 -1.63902 3.98728 -0.495824 -1.16224 3.58861 -1.17151 -1.00252 4.2819 -0.339323 -0.4276201 4.28618 -0.227604 0.3738969 3.7552 --0.788651 0.1428749 3.60997 --0.398516 -0.5032051 2.97498 -0.23665 -0.8023571 2.22986 -0.508659 0.1627429 2.37475 -1.52492 0.1617829 2.36736 -1.27505 -0.2583291 1.49604 -1.94536 -0.5105621 0.8059041 -1.0385 -1.10975 0.6737341 -0.810312 -0.2276581 0.2453301 --0.08427523 0.1091479 0.3778631 --0.03542283 0.9347269 -0.1749849 -0.549698 1.2176 0.5770521 -0.766198 1.56978 -0.3408409 -1.58905 1.10494 -0.09174428 -2.18712 0.4778809 0.2502351 -2.21572 0.2379469 -0.6691459 -2.31033 -0.7292861 -0.8492749 -2.07613 -0.7636741 -1.87084 -1.73746 -1.71781 -1.68463 -1.62301 -1.92054 -2.60437 -2.58455 -1.86011 -2.36472 -3.09457 -1.17838 -1.90937 -3.479 -0.6046521 -2.60987 -3.62787 -1.28175 -3.30585 -3.49963 -2.09659 -4.02103 -4.24097 -2.0651 -4.79105 -4.15292 -2.56072 -5.63722 -5.16148 -2.79038 -5.73761 -4.62029 -3.25337 -4.93592 -5.13256 -2.77161 -4.22008 -5.89057 -2.30981 -4.5706 -6.73467 -1.78357 -4.37016 -7.0064 -1.53287 -3.38629 -6.34693 -2.28013 -3.24014 -5.45604 -2.27039 -3.18103 -5.94481 -2.59441 -2.39293 -5.18166 -3.24032 -2.39112 -5.33132 -4.17287 -2.74671 -5.17692 -4.7135 -1.98619 -6.1434 -4.63064 -2.26518 -6.72507 -3.87146 -2.57421 -7.45233 -4.09939 -3.1823 -8.41544 -4.01231 -3.14291 -9.19784 -3.904 -2.38127 -9.68944 -4.42256 -1.7043 -10.1624 -5.23877 -1.87715 -10.9405 -4.58862 -2.03899 -11.4756 -4.09502 -1.3383 -12.0899 -3.33724 -1.25016 -11.2971 -3.07061 -1.76896 -11.9504 -2.28442 -1.77053 -11.561 -1.44676 -1.36545 -11.6869 -0.9526601 -0.5816709 -11.5545 -1.63259 0.2271001 -11.3094 -0.7113791 0.4969571 -11.1038 -0.0009610553 1.12714 -11.9758 0.2016329 1.52425 -13.0367 0.1456389 1.75732 -13.8432 -0.2918211 1.3492 -13.9608 -0.5700811 0.3900031 -14.2197 0.4132629 0.4028901 -13.3805 0.9203879 0.2183061 -13.634 1.51208 -0.6055679 -13.0307 2.27011 -0.2935779 -13.3878 2.86781 0.4366971 -13.7032 3.58168 1.032 -12.7162 3.92113 1.03355 -12.5718 4.26689 1.93234 -11.7654 4.47653 2.49794 -11.4905 4.89436 1.673 -11.3586 5.7591 1.21866 -11.87 6.09456 0.3945271 -12.4506 5.4095 -0.1781269 -11.6453 5.02416 -0.5884029 -11.7363 4.38291 0.2548391 -11.7859 3.43616 0.4347251 -11.8467 2.73849 -0.2412439 -11.4603 2.16438 0.4831941 -10.8618 2.55085 -0.1655909 -10.0169 2.36429 0.3975111 -10.3429 3.32787 0.4211181 -9.68509 3.2292 1.15537 -9.04397 2.52782 1.47956 -9.10369 1.7127 2.06474 -8.86298 1.83195 3.0676 -9.64551 2.40866 2.89042 -10.0227 1.76915 3.54817 -10.9605 1.514 3.44244 -11.7203 1.82513 2.74425 -11.8216 2.68006 2.21774 -11.8999 3.15525 1.38039 -12.6922 2.75437 1.71899 -13.3544 2.6309 2.52136 -13.2364 3.21914 3.32995 -12.5471 2.96214 3.95877 -11.924 3.4603 3.40125 -11.0869 3.74212 3.9882 -10.6158 4.00287 3.1832 -10.067 3.4233 3.846 -9.08884 3.25359 3.90837 -9.18083 2.89633 4.8168 -8.57798 2.31183 5.32938 -9.53887 2.23965 5.57435 -10.3859 2.63764 5.87846 -10.6534 3.11706 5.04889 -10.1206 3.82034 5.53207 -10.3562 3.88623 6.54812 -10.9014 3.73161 7.30832 -11.813 4.06043 7.73034 -12.7948 4.29059 7.70803 -12.8312 5.34056 7.77694 -12.9892 4.89134 6.875 -13.3649 5.80885 6.58426 -14.1611 5.79782 5.89521 -14.1792 5.13656 5.15771 -13.4249 5.06062 5.79258 -12.8859 5.81141 5.39577 -12.0267 5.974 4.88193 -12.7336 6.58105 4.5657 -13.0308 7.57981 4.44087 -12.3992 7.82918 3.68664 -11.9997 8.05868 2.7873 -11.2003 7.66415 2.25985 -11.3602 7.57197 1.26649 -12.3314 7.91526 1.10355 -12.3835 7.27114 0.3525751 -11.7989 7.84952 -0.2102939 -11.4836 7.24773 -0.9479959 -12.3677 6.95105 -1.31746 -11.5406 6.9548 -1.93099 -11.3548 7.90794 -2.05874 -10.7469 8.24058 -1.3493 -9.97563 8.92208 -1.16491 -10.1362 9.6571 -0.4645669 -10.7036 10.3749 -0.9442389 -10.2409 10.2062 -1.75469 -9.7781 10.9649 -1.16801 -8.95893 10.5021 -0.9002459 -8.39276 10.756 -0.1567279 -9.18188 10.5389 0.4307441 -8.86261 10.1073 1.23727 -9.23622 11.0468 1.57838 -9.70713 10.2401 1.78836 -9.75052 9.29924 1.49071 -10.2605 9.92318 0.8569741 -10.5312 9.03626 0.5007831 -11.4919 9.227 0.4091401 -12.2607 9.52758 -0.1987109 -13.1412 9.89836 -0.4819729 -13.2717 9.4176 0.4482491 -13.2133 8.90993 -0.3748119 -13.143 8.20372 -1.10799 -13.5677 7.77629 -1.86514 -14.4387 7.21728 -2.09122 -14.8573 6.36381 -2.23145 -14.6242 6.01313 -1.28466 -14.242 5.37283 -1.99802 -14.5326 5.10813 -2.98163 -13.736 4.59746 -2.82257 -12.8358 4.14015 -3.04215 -12.5304 3.65285 -3.88705 -13.3342 3.93411 -4.49398 -13.8808 4.25428 -5.30462 -13.6211 5.10961 -5.87127 -12.6268 5.28698 -6.08871 -12.0846 6.05245 -6.36784 -12.5761 6.64761 -5.77377 -12.5528 7.60973 -5.66901 -13.2621 7.30559 -4.93693 -14.014 7.02031 -5.63562 -13.6027 7.74678 -6.13336 -13.3582 8.69408 -5.89845 -12.4502 8.65624 -5.36835 -11.8737 8.70017 -4.6355 -10.9702 9.20871 -4.54582 -10.4319 9.37097 -3.67089 -9.80495 10.0067 -3.23053 -10.1628 10.9314 -3.39541 -10.745 10.8572 -4.1907 -11.6151 10.2858 -4.3534 -12.4153 10.2625 -4.83631 -12.8918 10.3424 -5.75427 -12.0243 10.7866 -5.77834 -11.3494 11.054 -6.39236 -10.7698 11.6566 -7.01647 -11.3219 12.4935 -7.07117 -11.4543 13.2094 -6.32582 -11.1368 13.6759 -5.5546 -10.2372 13.8693 -5.77727 -10.1114 12.9306 -5.98946 -10.0491 11.9694 -6.23893 -10.2446 11.0113 -6.31794 -10.4141 10.1265 -6.71774 -10.5308 10.0527 -5.68616 -10.9631 9.15594 -5.81776 -10.1491 8.70974 -6.24877 -10.066 8.58514 -7.19313 -10.6293 7.75794 -7.26905 -10.7216 8.39379 -7.97985 -9.95205 7.87571 -8.51143 -10.6769 8.04707 -9.1779 -10.7542 7.04785 -9.18808 -11.7684 7.11009 -9.10184 -12.5546 7.71725 -9.14555 -12.7841 7.52628 -8.15453 -13.7005 7.28925 -8.4548 -13.9073 8.2046 -8.22699 -13.9048 9.00581 -7.58129 -13.0124 8.89298 -7.20146 -13.5215 9.48838 -6.63231 -14.2368 9.91254 -7.18947 -14.8962 10.4286 -6.64753 -14.652 11.381 -6.28966 -13.8645 10.804 -6.3503 -13.0924 11.2864 -6.76033 -12.6918 11.8603 -7.4325 -13.3957 11.8833 -8.12249 -13.1571 12.848 -8.01007 -12.941 13.6433 -7.4132 -12.2585 14.1426 -6.87441 -12.4449 13.5248 -6.14689 -13.3912 13.6281 -6.55168 -14.1105 13.1585 -7.04279 -14.3872 12.7177 -6.23033 -14.0238 12.662 -5.30126 -13.7671 12.337 -4.42042 -12.7911 12.3586 -4.50646 -12.1607 12.6338 -3.72579 -12.0851 11.7455 -3.23039 -12.5383 12.2015 -2.4988 -12.8284 13.1604 -2.11959 -13.2449 13.9382 -1.75931 -13.2004 13.8435 -0.8049229 -13.8773 13.0525 -0.9332559 -13.9606 12.3213 -1.67166 -13.6639 11.6969 -0.8644749 -14.0061 10.8317 -0.8596129 -14.9247 10.9887 -0.5567709 -15.301 11.8237 -0.2332029 -14.7943 12.7345 -0.1543619 -14.4197 11.9998 0.4854721 -14.6336 11.1705 1.01152 -14.6458 10.1806 1.20597 -14.4818 9.19467 0.9801741 -15.0669 8.61486 1.58803 -14.939 7.68919 1.85346 -15.3209 7.43163 0.9584421 -14.8995 8.2189 0.4928101 -15.7483 8.14729 0.01010682 -16.0426 8.96273 0.4985981 -16.8957 9.4371 0.4532891 -17.4859 9.72082 -0.2774239 -18.0135 10.4887 -0.6411859 -17.7093 10.6761 0.3022391 -17.1673 11.2974 -0.1941559 -17.29 12.2979 0.01981182 -17.4236 12.9654 -0.7292299 -16.5363 13.0342 -0.3056389 -15.7564 13.4307 0.1229961 -16.139 13.432 1.02264 -16.2421 14.3328 1.35979 -16.7588 14.2944 0.4926041 -16.9099 14.3248 -0.4454059 -17.7807 14.4613 -0.09132518 -17.9004 15.2138 0.4969461 -17.1281 15.6581 0.9583371 -16.4562 15.4885 1.66357 -17.0688 16.0755 2.13761 -16.3925 16.1747 2.82331 -16.1871 17.1082 2.74948 -15.3501 16.8536 2.21423 -15.0065 17.8116 1.93589 -15.6403 18.5494 1.66703 -16.0667 19.2576 2.36423 -15.4224 18.9193 3.1201 -14.8076 19.1008 2.42134 -15.287 19.6894 1.78975 -14.6676 20.0458 1.1041 -13.9612 20.4142 1.6439 -13.7947 19.8789 2.51087 -13.286 20.3944 3.25837 -13.1444 21.3199 3.55329 -12.1778 21.4364 3.91596 -11.5719 21.5445 4.66238 -12.0566 21.1507 5.3855 -12.6925 21.5926 4.73618 -13.2567 20.7458 4.71401 -14.1671 20.5377 4.9157 -14.5248 21.3818 5.32655 -15.3326 21.4021 5.98379 -15.5768 22.1714 6.56529 -15.4879 22.6245 5.67089 -16.066 23.3434 5.47305 -16.8365 23.6625 5.96844 -16.8347 23.731 6.99962 -16.4203 24.6372 6.78255 -16.6363 25.2676 7.52447 -16.8357 26.1723 7.0361 -17.7275 25.8475 6.72239 -18.3549 26.0502 7.44647 -18.516 25.0817 7.62611 -19.3896 25.407 7.1193 -19.172 25.9659 6.33511 -19.0135 25.027 6.03299 -18.6653 24.0765 6.24996 -18.9004 23.113 6.10224 -18.6276 22.2849 5.54896 -18.8346 21.65 6.26011 -17.9965 21.2658 6.45281 -17.131 20.9284 6.69786 -16.3959 21.2514 6.10582 -17.1083 21.6768 5.48489 -16.7262 22.3826 4.83434 -16.6309 21.4924 4.55798 -16.586 20.9414 3.76192 -16.9968 20.5969 2.91863 -17.9611 20.5238 3.20098 -18.4161 21.1226 2.60313 -18.4414 20.469 1.8566 -17.6147 20.0143 1.53764 -17.5195 19.7033 0.6510101 -16.9634 18.8777 0.4092141 -17.9686 18.5953 0.6325491 -17.9047 18.5958 -0.3563799 -18.2487 18.2122 -1.23596 -19.1597 18.6137 -0.9929809 -19.2447 19.5806 -1.0401 -19.6589 20.2953 -0.5667299 -19.5355 19.976 0.3288441 -19.9285 19.9998 1.27098 -19.2261 19.3175 1.22847 -18.4661 18.8628 1.65547 -19.1564 18.1347 1.76409 -19.7641 18.1138 2.52907 -20.4793 17.3803 2.56344 -20.6492 17.3666 1.62757 -19.9459 17.7 0.8822991 -19.2816 16.9268 0.7300331 -19.0457 17.3468 -0.1744659 -18.4703 17.0291 -0.9208619 -18.954 16.2432 -0.4346939 -18.6366 15.5809 -1.17525 -17.778 16.0628 -1.37626 -17.0023 16.76 -1.28295 -16.5628 16.2459 -0.5189429 -15.6548 15.9756 -1.02082 -15.8088 15.7455 -1.96468 -15.4269 15.4439 -2.83078 -15.2446 15.2407 -3.79663 -15.6448 15.2573 -4.66529 -16.2325 14.786 -5.308 -16.6736 15.5988 -5.02026 -17.6542 15.2925 -4.96189 -18.2471 14.5893 -5.01974 -18.869 15.2777 -4.71836 -19.7518 14.9857 -4.57214 -20.6327 15.192 -4.20484 -20.2399 14.9371 -3.27653 -19.8756 14.0023 -3.45092 -20.5159 13.1785 -3.40428 -20.1024 12.7568 -4.27433 -20.493 12.4508 -5.19687 -20.989 13.05 -5.78981 -21.6279 12.9314 -6.5022 -21.591 12.5976 -7.42071 -22.5591 12.6362 -7.56365 -22.4015 13.6432 -7.50415 -23.089 14.4248 -7.4987 -24.0654 14.466 -7.24278 -23.7093 14.5574 -6.33657 -23.7838 15.0741 -5.56943 -23.1947 14.4676 -5.07484 -22.3996 14.2725 -5.58906 -22.5403 14.3865 -6.56904 -22.4174 15.3984 -6.40802 -23.2414 15.4966 -6.9889 -23.9887 16.0907 -7.06902 -23.7163 16.4085 -7.9255 -24.0761 17.2083 -8.48067 -23.8144 18.0186 -8.95579 -23.5627 19.0153 -8.87742 -24.2112 19.4028 -8.15933 -24.5388 18.7307 -7.41179 -23.9057 18.016 -7.10929 -24.6919 17.4977 -6.91617 -25.2517 17.7173 -6.12959 -25.8153 17.0638 -6.57593 -26.7042 16.6921 -6.44738 -26.908 15.7897 -6.78374 -26.5261 15.0025 -7.26032 -27.3098 14.4621 -6.9585 -28.0853 14.6888 -6.28878 -28.606 13.8891 -6.57696 -28.767 12.9085 -6.50483 -28.22 13.0918 -5.6804 -27.4064 13.4999 -5.29679 -26.991 12.6088 -5.2002 -26.6652 11.7188 -5.20021 -27.0652 11.255 -5.95453 -27.9306 11.6031 -6.33648 -27.2157 11.6014 -7.00453 -26.2631 11.1906 -6.98191 -26.1682 10.8557 -6.0517 -25.956 10.038 -5.48843 -26.0179 9.04095 -5.78616 -26.7247 8.59002 -6.25828 -26.6394 7.64874 -6.39522 -25.9785 8.26322 -6.85718 -25.2239 8.45957 -7.49011 -25.7945 8.73019 -8.18574 -26.038 7.78059 -8.32471 -26.8843 7.27732 -8.47072 -26.7651 6.36829 -8.76905 -27.5281 6.36404 -8.14051 -26.9992 5.57463 -8.32773 -27.1457 5.06478 -9.13724 -27.6887 4.27711 -9.51881 -26.7967 3.90346 -9.31259 -27.2208 3.23605 -10.0073 -26.998 2.34851 -10.531 -27.6273 1.56474 -10.4578 -27.6621 1.58461 -9.48161 -27.4067 1.72635 -8.48859 -27.6347 2.64149 -8.23717 -27.5229 3.29735 -7.53157 -27.4506 2.44691 -7.07983 -26.5522 2.05198 -7.27673 -26.2435 1.22456 -7.74694 -26.8845 0.5883139 -8.05487 -27.2925 -0.1204471 -7.46492 -27.8971 0.6740839 -7.39457 -27.4943 0.4424239 -6.55023 -27.0123 -0.1072741 -5.77207 -26.1263 0.3075229 -6.0482 -25.7517 1.04204 -5.55622 -25.0002 0.5158049 -5.95322 -24.7544 1.40551 -5.69841 -24.2025 1.82318 -6.40925 -23.3012 1.38142 -6.18988 -23.6509 1.44023 -7.15322 -22.7322 1.14357 -7.32776 -23.222 1.46947 -8.08629 -23.602 1.42015 -9.01133 -23.112 0.8639769 -9.72501 -22.7748 0.5776829 -8.81463 -23.1871 -0.2674801 -8.40605 -22.2714 -0.5491391 -8.64038 -21.4144 0.04958043 -8.6673 -21.431 0.6362769 -9.46642 -20.5395 1.02919 -9.63894 -20.0501 1.21944 -10.4745 -19.9034 1.93928 -11.2389 -19.5421 1.17204 -11.7558 -19.3278 0.1551019 -11.593 -18.716 -0.3584041 -12.2024 -18.3873 -1.20732 -11.8986 -17.7278 -1.87571 -11.7133 -17.3417 -1.20318 -11.0282 -17.8132 -0.3484381 -11.2352 -17.5139 0.2025309 -11.9667 -17.978 0.7816259 -11.387 -18.3625 0.8131549 -10.4617 -18.6682 1.34669 -9.67299 -18.27 2.10639 -9.19095 -17.991 1.22578 -8.94962 -18.4385 0.5701549 -8.36457 -19.0744 0.1515779 -7.80857 -19.2951 -0.5166431 -7.15144 -19.0283 -0.6788711 -6.2312 -18.1294 -0.1550071 -6.25102 -18.7758 -0.002729446 -5.50204 -18.8395 -0.5532041 -4.68536 -19.6157 -0.05053807 -4.41419 -20.2464 -0.6748601 -4.89527 -20.7625 0.1237319 -4.72104 -20.6059 0.9667829 -4.29473 -21.6155 1.06448 -4.43985 -22.4028 0.4266889 -4.64229 -23.0321 -0.1069801 -5.14129 -23.4378 -0.7973771 -4.51886 -23.3389 -1.62493 -5.08592 -23.9615 -0.9272101 -5.42478 -23.6628 -1.57815 -6.00981 -24.6585 -1.72078 -6.08848 -25.4623 -2.21768 -6.24301 -25.6137 -2.24626 -5.24264 -25.6409 -2.24353 -4.27033 -26.6122 -2.47512 -3.95941 -26.5074 -2.37914 -2.99967 -27.0262 -2.20609 -2.15222 -27.7028 -1.88532 -1.56778 -27.8765 -0.8658661 -1.67802 -28.5693 -0.3089911 -1.38992 -29.3008 0.2349359 -1.16132 -30.199 0.3805909 -1.46692 -30.5499 1.31555 -1.28025 -31.3961 1.13065 -0.7398609 -32.0769 0.6193469 -1.26139 -32.7453 0.6238219 -1.99164 -32.7672 1.55676 -2.44949 -31.8543 1.57149 -2.9274 -31.1745 1.36327 -3.65916 -31.3205 2.31915 -3.89621 -31.6167 3.18438 -3.62042 -32.4133 3.73318 -3.31432 -32.9895 3.19062 -2.69703 -33.4854 2.37074 -2.55594 -33.9627 3.15499 -2.9511 -34.1001 2.64709 -3.84491 -34.3334 1.75534 -3.40427 -34.215 0.7378809 -3.47185 -33.5024 0.2887179 -2.91048 -32.9214 -0.4978721 -2.72929 -32.5131 -0.9021571 -1.86992 -32.0589 -1.67648 -2.32599 -32.4095 -2.59771 -2.31093 -32.4582 -3.5919 -2.18342 -32.1009 -4.26535 -2.77233 -32.7504 -4.81135 -3.27747 -31.9983 -4.7072 -4.0253 -31.8621 -5.67267 -3.99359 -32.0148 -6.59491 -3.40146 -31.7165 -7.20811 -2.6255 -31.2994 -6.37546 -2.31289 -31.8353 -6.55155 -1.5252 -32.1147 -5.91748 -0.8506229 -32.819 -5.26174 -0.5450729 -33.5705 -4.75407 -1.02471 -34.1165 -4.94972 -0.2240299 -34.0729 -5.78081 -0.8163089 -33.4601 -6.53118 -1.14011 -33.2879 -6.56782 -2.12281 -32.876 -7.48352 -2.15261 -32.0882 -8.11932 -2.004 -31.1492 -8.04084 -1.62163 -30.9704 -8.88678 -1.077 -31.6185 -9.43117 -1.65863 -32.5444 -9.28376 -1.15292 -32.1055 -8.50657 -0.7925559 -32.6521 -8.41461 0.01364232 -33.4529 -8.52509 0.6079271 -33.7989 -8.14399 -0.3067549 -34.3899 -7.86339 -1.09724 -35.078 -7.47205 -0.5051759 -35.6266 -7.42593 0.2519761 -35.2999 -7.4015 1.29048 -34.9355 -8.24956 0.9149521 -35.3565 -9.11555 1.27441 -36.198 -9.08104 1.85578 -36.687 -8.49689 2.53472 -37.6789 -8.73475 2.40435 -37.392 -8.83703 1.45231 -37.0887 -9.32468 0.5973851 -37.4325 -8.94327 -0.2578119 -37.6539 -7.9877 -0.06869868 -37.0218 -7.23979 -0.1494659 -37.2901 -6.75983 -0.9317609 -36.432 -6.45951 -1.06319 -36.0511 -6.7162 -1.94775 -35.5862 -6.32214 -2.66077 -35.8379 -6.32094 -3.63559 -36.4795 -7.08425 -3.57282 -36.615 -6.90925 -4.5543 -36.8572 -7.01268 -5.49867 -36.6891 -6.86373 -6.49345 -36.0555 -6.66229 -7.31166 -36.3581 -5.72681 -7.60839 -35.4909 -5.84207 -7.1167 -34.5458 -5.94289 -7.33522 -33.784 -6.35761 -7.88957 -33.1362 -6.03209 -8.53042 -32.8098 -6.92856 -8.26421 -32.892 -7.0374 -9.23605 -32.0213 -6.48977 -9.15056 -31.5591 -6.80816 -9.99106 -31.1608 -7.02782 -9.14398 -30.9011 -6.24747 -8.74789 -30.679 -5.33466 -8.31746 -31.1154 -5.34561 -7.42058 -31.789 -4.93981 -6.82595 -32.7295 -4.82486 -7.39586 -32.4827 -4.44141 -8.30393 -32.0413 -3.76941 -7.65133 -31.6245 -2.88061 -7.57937 -31.3716 -3.43875 -8.30091 -30.7081 -3.0003 -8.90651 -29.9231 -2.74827 -8.38939 -29.4256 -3.06855 -7.57169 -29.0449 -2.11275 -7.60281 -28.7353 -2.41746 -8.5009 -28.9848 -2.45513 -9.41481 -29.4611 -1.83715 -9.95792 -30.4098 -2.16527 -10.244 -30.3085 -1.44922 -10.8665 -30.5826 -0.7761591 -10.1886 -30.343 0.1021519 -10.4285 -30.5548 0.4434849 -9.52092 -31.5171 0.7759869 -9.33066 -32.4185 0.9651259 -9.02966 -32.8869 0.1088819 -9.01102 -32.8222 0.1296589 -8.0145 -32.9334 -0.7668221 -7.60404 -33.6043 -0.9532401 -6.99619 -33.9053 -1.8817 -6.91952 -33.0173 -2.21705 -6.63705 -32.1358 -2.51773 -6.51011 -31.1187 -2.27061 -6.57006 -31.4909 -1.50795 -7.15872 -30.6265 -1.09123 -7.05311 -30.3568 -0.7474491 -7.91227 -29.5833 -0.1074381 -7.94849 -28.7658 -0.3190371 -8.59322 -28.5438 0.3300709 -9.27827 -28.8412 -0.2191671 -10.0891 -28.1076 -0.8036791 -9.61319 -27.8365 -0.4055351 -10.4566 -27.396 -1.28666 -10.7473 -26.6289 -1.85709 -10.9505 -26.7996 -1.515 -11.8449 -27.4342 -1.26696 -12.6613 -26.6199 -0.6665481 -12.8523 -25.6153 -0.6017801 -13.005 -25.6401 -0.4262301 -12.0515 -25.887 0.3688129 -11.5575 -26.4596 0.4011149 -10.8054 -25.6025 0.07164063 -10.3103 -25.1606 0.5351849 -9.50711 -25.0377 -0.4727051 -9.3532 -25.3382 -1.1144 -10.0898 -26.3007 -0.9136311 -10.4322 -26.0929 -1.45388 -9.63996 -26.2997 -0.6357161 -9.08193 -25.7314 -0.03961267 -8.47687 -24.8911 -0.4802131 -8.06567 -24.5538 0.1816999 -7.4842 -24.9471 1.061 -7.5712 -24.6802 1.72235 -8.2265 -24.5703 2.11915 -9.22276 -25.3802 2.64983 -9.42084 -25.8193 2.93333 -10.2692 -25.2135 3.67355 -10.3591 -25.0699 4.44441 -10.9631 -25.2153 4.07058 -11.91 -26.047 4.52826 -11.8539 -26.3513 5.42717 -11.8323 -27.1673 4.91617 -12.0224 -27.3107 4.49922 -12.9183 -27.687 3.96861 -13.6767 -28.4473 4.21044 -13.1492 -28.3392 3.38155 -12.5785 -28.8956 3.62921 -11.791 -28.8966 3.15545 -10.9392 -29.0951 2.55872 -11.734 -29.843 2.63031 -11.1939 -29.8547 2.8152 -10.1875 -29.5949 3.45269 -9.42848 -28.6314 3.43305 -9.7193 -28.4284 3.35955 -8.81683 -28.023 4.05999 -8.18582 -28.1264 4.47708 -7.28586 -27.4342 4.45374 -6.52467 -26.6706 4.81338 -5.90767 -26.6383 3.88146 -6.15685 -26.6373 3.05847 -6.63891 -26.4092 3.71027 -7.26681 -25.5271 4.06586 -7.24498 -24.6134 3.61532 -7.11949 -24.7195 2.92714 -7.87352 -24.4103 3.53385 -8.59212 -23.4874 3.72186 -8.29672 -23.3423 3.67059 -7.29521 -22.903 3.08045 -6.66395 -23.6587 3.26912 -6.07231 -24.6015 3.08123 -6.01093 -25.5064 3.35842 -5.59499 -25.7349 2.75437 -4.83136 -26.729 3.11159 -5.00161 -27.5883 3.68246 -5.20321 -27.4052 4.64336 -5.19307 -27.5466 5.01515 -4.16701 -26.5417 5.04773 -4.03648 -25.9672 5.84404 -4.24584 -25.0879 6.16534 -4.60365 -24.85 6.41511 -3.65925 -23.8013 6.50937 -3.52799 -23.3552 6.3415 -4.40398 -23.1874 6.84381 -5.24582 -22.4694 7.62969 -5.27708 -22.1313 8.52487 -4.85359 -22.5522 9.31307 -5.26893 -22.9449 10.134 -4.82952 -23.8389 9.75206 -5.11463 -24.3093 10.0451 -5.88698 -23.4782 9.61923 -6.23702 -22.977 10.1672 -6.86512 -22.8253 10.4871 -7.76667 -22.7851 11.3515 -8.33747 -23.0052 10.7083 -9.09152 -23.0158 11.6409 -9.42984 -23.0613 12.5339 -8.93692 -23.7206 13.226 -8.60102 -24.2911 12.6578 -8.01583 -25.2004 12.9288 -7.82151 -26.0773 13.0246 -7.29689 -26.3354 13.5441 -6.51761 -25.7874 12.6867 -6.22005 -25.2761 11.9488 -5.71705 -24.5572 12.3731 -6.14168 -23.6565 12.7759 -5.96189 -22.9248 13.0706 -6.5639 -22.4295 12.9578 -5.7014 -22.1408 12.7882 -4.7517 -21.5013 12.4092 -4.10777 -21.161 11.6335 -4.71278 -21.3967 11.4483 -3.74886 -20.8162 11.1433 -2.99594 -20.1814 10.7073 -2.39808 -21.1446 10.58 -2.23769 -22.0244 11.0778 -2.47454 -22.8558 11.4987 -2.0877 -22.5907 12.3736 -2.24774 -23.35 12.9125 -2.03304 -24.1181 13.4098 -1.6769 -25.0492 13.041 -1.66227 -25.7559 13.533 -2.11693 -25.9241 12.701 -2.74319 -25.1964 12.0545 -2.41924 -24.9999 11.3353 -1.7799 -24.7017 10.4736 -2.15812 -25.0673 10.5789 -3.07041 -25.3572 10.2 -3.97585 -26.1586 10.6441 -3.54716 -26.3507 10.7737 -2.58436 -26.9732 11.514 -2.72917 -27.2563 12.1724 -1.97272 -27.7664 13.0049 -1.92721 -27.6216 14.0113 -1.99521 -27.1136 14.7662 -2.2626 -26.4017 15.4639 -2.54486 -25.691 15.8819 -1.98842 -25.92 16.693 -2.50765 -25.6327 17.5021 -1.99368 -25.2252 16.9826 -1.22229 -24.4088 16.41 -0.9609739 -23.8496 16.7142 -1.69316 -23.8569 16.5583 -2.70281 -24.2982 16.2106 -3.60673 -24.6723 16.9807 -4.17119 -23.8908 16.6364 -4.70541 -23.0156 16.9597 -5.05832 -22.2056 16.886 -5.67052 -21.2919 16.9596 -6.00505 -20.9692 17.9037 -6.10941 -20.3966 18.2611 -6.79178 -19.8115 18.7992 -7.35801 -19.5168 17.9552 -6.98478 -18.5122 17.7215 -6.67459 -17.7921 16.9794 -6.67988 -17.1662 16.3195 -6.29573 -17.5189 15.359 -6.48448 -18.4642 15.1668 -6.80319 -18.4096 14.2421 -6.54617 -18.8062 13.7822 -7.28229 -18.747 13.2729 -8.11609 -18.6035 12.5322 -8.82229 -18.7337 11.5021 -9.11 -18.0158 11.0235 -8.73953 -18.7369 11.13 -8.03418 -17.9084 11.5975 -7.54947 -17.197 11.6036 -6.79947 -16.7747 11.9812 -5.99704 -16.2299 12.4345 -5.36654 -16.3359 13.4506 -5.20611 -15.527 13.9269 -5.69834 -14.7485 13.6763 -5.14358 -14.5094 14.4657 -4.56492 -14.1066 14.4826 -3.62557 -14.6087 14.1005 -2.83163 -15.1502 13.8813 -3.64618 -15.877 14.0856 -2.93892 -16.7653 13.8683 -2.655 -17.5665 14.0849 -2.20914 -18.5178 13.717 -2.22097 -19.2345 14.2714 -2.6577 -19.8531 14.2782 -1.79967 -19.3204 13.8132 -1.1493 -19.8821 13.1389 -0.7662349 -20.7648 13.0705 -1.16328 -21.0805 12.8353 -2.06428 -21.8628 12.6499 -1.5134 -21.6056 11.6493 -1.2685 -22.371 11.1609 -0.8089879 -22.0864 10.1147 -0.7042299 -21.4713 9.67908 -1.33246 -21.8564 8.88424 -0.8438029 -22.0217 8.12736 -0.3448949 -21.3336 8.72961 0.05552692 -21.3088 8.02625 0.8371771 -21.3244 7.25846 0.2658991 -20.8501 6.59385 0.8671261 -19.9672 7.03924 0.9680011 -19.1909 6.48206 1.3156 -19.7103 6.115 2.05301 -19.7354 5.12899 2.32421 -20.5681 4.79043 2.69903 -19.7692 4.21647 2.73318 -20.0988 3.32569 2.36043 -19.9007 2.3973 2.01311 -19.1986 1.94061 1.53645 -18.6927 2.16009 0.7239021 -18.3857 1.31595 0.9470151 -19.0388 0.6865949 1.2747 -19.7585 0.7810829 0.5643501 -20.304 0.3481559 -0.1642499 -20.332 1.05983 -0.8870599 -20.3579 1.95478 -1.38933 -21.2411 2.05659 -0.8813569 -20.7618 2.2217 -0.00160969 -21.4741 2.92935 0.2641491 -22.0028 3.81607 0.2507691 -21.7477 3.8532 1.20837 -21.9934 3.32401 2.01692 -22.8256 3.30105 2.65168 -22.3292 3.67891 3.47445 -21.9159 4.17081 4.27115 -21.9419 5.20785 4.53702 -21.4289 6.12136 4.40055 -21.721 6.81382 5.09559 -21.3967 6.80788 6.03464 -20.7749 6.75134 5.22999 -20.0959 7.54942 5.30082 -20.5175 7.38679 4.37273 -20.8128 7.72913 3.45933 -21.6462 7.32995 3.44421 -21.2525 7.44411 2.50148 -20.4136 7.02761 2.83067 -20.4273 6.4944 3.69789 -19.9901 6.0522 4.45463 -18.98 6.04004 4.44749 -19.0145 5.09029 4.5901 -19.4058 4.15161 4.61046 -20.0632 3.39302 4.57121 -19.2164 3.19854 5.14239 -19.1277 2.24578 4.72208 -19.6205 1.5134 4.16073 -19.8689 0.5387549 4.39897 -20.3239 -0.3684031 4.3997 -20.4135 -0.09945307 3.37295 -20.3881 -0.4768681 2.41504 -21.1361 0.1237799 2.74977 -21.7879 0.2456939 3.46715 -22.1456 0.9391379 4.06519 -23.0739 0.8777849 4.11954 -23.4242 0.3288149 3.3999 -23.8117 0.1083679 4.33017 -23.8159 0.3829339 5.28198 -24.4901 1.10225 5.43234 -23.7918 1.77536 5.63149 -23.4723 2.71904 5.72912 -23.7682 3.65166 5.36862 -22.9665 4.08164 5.76728 -23.3379 4.74276 6.43469 -24.2185 5.11071 6.80754 -25.048 5.65355 6.97118 -26.0049 5.56672 7.03285 -26.0963 4.76847 7.5229 -26.8708 4.18911 7.97899 -26.2886 4.63197 8.74785 -26.4104 3.72256 9.13065 -27.1418 3.66878 9.79438 -28.0751 3.83721 10.0607 -28.7675 3.62621 10.8324 -29.2472 4.36264 10.3656 -29.7753 3.87012 10.9791 -30.1955 2.94836 11.2164 -30.0572 2.06629 11.6749 -29.139 1.89699 11.3434 -29.7256 1.365 10.7451 -30.7142 1.43555 10.7594 -31.5536 1.40724 10.2246 -31.1736 1.95855 9.50557 -31.0103 2.51925 8.70455 -30.4341 2.66399 7.8713 -29.8259 3.03745 8.5384 -29.5654 2.91005 9.5135 -29.6179 1.96856 9.77554 -28.8155 1.58358 9.32203 -27.867 1.27337 9.03456 -28.0147 0.6239549 9.70849 -27.0466 0.4823889 9.98394 -26.9426 -0.09965557 10.8766 -26.7819 -0.5580731 10.0335 -26.7005 -0.5833211 9.12372 -27.3904 -1.26685 8.9211 -27.1056 -2.20014 8.68172 -27.5202 -2.14598 9.60536 -28.2439 -2.62018 10.0839 -28.9926 -3.09827 9.75647 -29.206 -3.34113 10.5686 -29.9799 -2.59864 10.4652 -30.855 -2.12727 10.2928 -30.7099 -2.97763 9.72211 -31.1388 -2.57159 8.94029 -30.5153 -3.12749 8.48102 -30.3577 -3.11424 7.46956 -31.2742 -3.05156 6.96587 -31.5845 -2.31295 7.65867 -32.0579 -3.15164 7.91483 -31.2866 -3.69542 7.92696 -30.8046 -4.28163 7.27895 -29.824 -4.21925 6.98443 -30.0454 -5.03738 6.45364 -29.4129 -4.95255 5.72211 -29.0474 -4.1598 5.23769 -28.0432 -4.10566 5.41371 -27.2261 -3.93984 5.99618 -27.1098 -3.10856 5.54064 -27.982 -2.9914 6.06159 -27.9553 -1.97183 5.91501 -28.3684 -1.18064 6.14697 -27.8305 -1.01282 5.37616 -27.0008 -0.5068821 5.50122 -26.7953 0.4859129 5.39103 -26.2844 -0.06405807 4.707 -26.022 -0.9745091 4.39482 -25.2414 -0.8666941 5.09208 -24.5704 -0.9777451 4.37098 -23.7916 -1.56604 4.52572 -23.4721 -1.68697 5.48271 -23.1282 -2.12808 6.30738 -23.6835 -1.81146 7.14622 -23.1072 -1.1642 6.68715 -23.0551 -0.3249691 7.26986 -22.3401 -0.8760271 7.65312 -22.7836 -0.2255491 8.24047 -22.978 -1.2076 8.45399 -23.4871 -1.02778 9.28189 -23.7353 -0.7388711 10.2037 -24.2044 -0.1886841 10.8909 -25.12 0.1166989 10.6127 -25.7734 -0.2338531 9.99157 -25.5338 0.5233129 9.26953 -25.8487 1.28992 9.82745 -25.8079 2.34301 9.59925 -25.7022 2.24057 8.6252 -25.3191 2.45179 7.8215 -26.0252 3.12815 7.5164 -26.3403 3.46191 6.60412 -25.7205 3.33372 5.8021 -25.4492 3.98317 5.06354 -25.6444 3.93867 4.06216 -26.3385 4.53524 3.79739 -26.1537 4.8443 2.83052 -25.8951 5.44773 2.00164 -25.7543 6.42372 1.86752 -25.6425 6.49181 0.8893701 -26.4688 5.86685 0.9155541 -27.0066 5.05997 0.8838441 -26.3031 4.3 0.9820631 -25.4898 4.43298 0.4192911 -25.0975 4.86804 -0.4508899 -25.0198 5.79006 -1.00449 -24.007 5.61127 -0.8491679 -23.3908 4.80863 -0.7841409 -23.148 4.84988 -1.76235 -23.8094 4.07117 -1.7771 -23.5438 3.69624 -0.9077349 -23.7494 2.87394 -0.3418099 -24.1163 2.03533 -0.7569189 -23.2868 1.44233 -0.5998649 -23.3752 1.60324 0.3601461 -23.3723 0.9235289 1.1082 -24.3579 1.12928 0.7468811 -25.1533 0.9175069 0.1941591 -24.8891 1.91784 0.04494502 -25.1038 1.3821 -0.7665529 -25.1431 1.69135 -1.72066 -25.1358 2.31535 -2.49818 -25.8654 2.46711 -3.15569 -26.4925 2.86806 -3.79567 -27.3234 3.29223 -3.53558 -26.7472 3.19831 -2.69516 -27.0479 2.25847 -2.36407 -27.8445 2.9146 -2.19973 -28.6829 2.75017 -2.58012 -29.4131 2.08193 -2.64811 -28.475 1.67392 -2.65869 -28.4096 1.11216 -1.87262 -28.1646 0.8850199 -0.9221629 -28.1624 1.73935 -0.3897119 -28.9231 2.30244 -0.1692429 -28.4229 2.0373 0.7066981 -28.2255 2.32599 1.61114 -29.1882 2.57984 1.68224 -29.2368 2.83034 2.62263 -28.7343 2.02197 2.90594 -29.5632 1.95923 3.36253 -30.0412 1.20689 3.65465 -30.2503 0.4325179 3.02396 -29.8852 -0.1469681 3.78201 -29.9306 -1.05595 4.21965 -30.838 -0.9556541 3.8964 -30.556 -1.25563 2.95583 -30.1142 -1.61754 2.1469 -30.8675 -2.04253 1.53979 -30.7368 -2.91533 1.96179 -30.9546 -3.02931 2.90265 -31.2724 -3.9821 2.83941 -30.4619 -4.50783 2.91379 -29.8963 -4.77396 2.11769 -30.0018 -3.89854 1.64314 -30.4565 -3.39242 0.8656431 -29.5646 -2.97503 0.8383791 -28.979 -2.4507 1.4835 -28.2024 -2.40125 2.13064 -29.018 -2.88473 2.47236 -29.2015 -1.98927 2.86685 -28.364 -1.63293 3.21712 -28.1 -0.8612181 2.70283 -27.4365 -0.9959161 1.91333 -26.4985 -1.30046 1.69259 -27.0288 -1.89379 1.18995 -27.0259 -2.20979 0.2209731 -27.0936 -1.50223 -0.4439029 -27.3106 -0.6244131 -0.1202729 -26.3606 -0.5866571 -0.5270169 -25.7744 -0.1369371 0.2819911 -24.9459 -0.5100441 0.6782821 -24.0855 -0.6414821 1.08641 -24.4237 -0.05681367 1.73589 -25.2436 0.01332063 2.47011 -24.669 0.8026359 2.8342 -24.2319 1.01221 1.95356 -24.5321 2.01222 2.0971 -24.9646 2.96723 2.0575 -24.1492 3.15068 2.72341 -24.6224 4.00879 2.84563 -24.1855 4.62183 2.1823 -23.6194 4.8242 2.93838 -23.2307 5.79023 3.03437 -23.1786 5.74947 1.99375 -22.4131 5.09058 1.79942 -23.0241 5.11568 0.9745161 -22.5573 4.88078 0.1262221 -22.2843 5.64026 -0.4677099 -22.7512 6.398 -0.02866758 -23.283 7.15775 0.3313241 -23.3566 7.84684 -0.3623069 -23.1868 8.81151 -0.06877338 -23.8136 9.44552 -0.4500529 -24.6011 8.8724 -0.4290269 -24.897 9.33906 0.4374631 -25.293 9.59628 1.19454 -25.469 9.52519 2.18133 -26.0754 8.82392 2.57996 -25.2862 8.40256 3.0027 -24.3392 8.39604 3.34683 -24.4188 8.7742 4.23284 -25.0218 9.08253 4.98159 -25.4965 9.96335 5.07956 -25.5492 10.8737 5.59237 -26.2219 10.7862 4.86591 -26.3779 11.4814 4.16047 -26.6844 10.6997 3.66664 -25.765 10.5099 3.84134 -25.127 11.0936 4.27854 -24.331 10.7743 3.69624 -23.7718 10.8683 2.90725 -23.5606 11.814 2.61285 -22.6723 12.2102 2.77787 -22.5949 11.6814 1.94051 -22.1303 10.8654 1.4938 -21.1173 10.6156 1.59132 -20.8542 11.2477 0.8829491 -20.2297 11.4895 1.65053 -19.4965 10.8208 1.79923 -18.6507 11.2438 1.4626 -18.8012 11.9211 0.8459591 -19.6841 12.1405 0.5081671 -20.1391 12.9553 0.6409621 -20.1188 13.7518 1.2459 -19.0931 13.7556 1.22308 -18.111 13.8652 1.54791 -18.2907 14.8398 1.94268 -19.0612 15.4278 1.8828 -19.542 15.6949 1.01623 -20.1833 14.9839 1.16266 -20.8278 14.8256 1.80946 -21.7042 15.0712 1.45151 -21.7518 15.0343 0.4573561 -21.2337 14.2312 0.4859511 -21.2235 13.2037 0.4695251 -21.9181 13.1492 1.23175 -22.4505 12.5571 0.6686281 -23.0104 11.769 0.4971351 -23.604 12.4656 0.9777411 -24.1728 12.9413 1.61808 -24.2309 13.6862 2.30331 -24.5871 13.9818 3.20195 -23.7474 13.6092 3.51391 -22.7911 13.8802 3.1566 -23.3086 14.5919 3.7603 -23.4456 14.8848 4.68362 -24.0134 15.7255 4.3986 -24.739 15.9593 5.09366 -25.6199 15.9586 5.59117 -26.4867 16.4701 5.69702 -25.9745 17.2253 6.10472 -25.052 17.495 6.33429 -24.42 17.5964 7.1942 -23.4809 17.5308 7.32158 -23.53 16.8682 8.05263 -22.5875 17.1398 7.76847 -22.5851 17.0679 6.74141 -22.4541 16.1239 7.00516 -22.5491 15.5554 6.16521 -23.2498 15.7127 5.40227 -22.6058 16.3792 4.92296 -22.2351 15.3963 4.87872 -21.4333 15.7741 4.34147 -20.6886 16.3486 4.7736 -21.0253 17.2513 4.94365 -21.8528 17.7489 4.74951 -21.8959 18.6769 4.69453 -21.5688 18.4512 3.7256 -20.9137 19.1892 3.61619 -21.7735 19.6694 3.6934 -22.6837 19.8258 3.62277 -22.836 20.3571 4.43613 -22.1342 20.9129 3.93374 -22.0524 21.0109 2.97994 -21.9712 21.1969 2.01137 -21.4378 20.7934 1.30135 -21.8945 20.6259 0.4796241 -21.6901 21.4712 -0.03427968 -21.4845 22.4161 -0.3104359 -22.3573 22.795 -0.1601949 -22.9756 22.1399 -0.6783019 -23.0999 22.8405 -1.34395 -22.1818 23.0551 -1.67556 -22.3831 23.8732 -2.11899 -23.1976 24.2478 -1.57673 -23.9153 24.9201 -1.33239 -24.8165 25.0377 -1.74666 -24.5308 25.7968 -1.144 -25.2196 25.398 -0.6070619 -24.4814 25.4123 0.02967192 -24.1316 26.3323 0.2203381 -23.2603 25.9454 0.5794341 -22.9093 25.6753 1.49694 -22.5593 25.2528 2.34468 -23.2298 24.7415 1.70307 -22.8648 23.8003 1.71589 -23.0556 22.8493 2.07886 -22.1803 22.4252 2.44282 -22.2505 23.1268 3.10623 -22.2829 24.1512 3.22282 -21.397 24.2978 2.87728 -20.4205 24.2204 2.73712 -20.1535 24.2774 3.73494 -19.9836 25.2513 4.03763 -20.1195 26.1773 3.71095 -19.5197 25.7365 3.02782 -19.1462 24.8994 2.90809 -18.7228 25.6479 2.3805 -18.0568 24.9101 2.69786 -17.9868 25.1812 1.71498 -17.7721 24.1912 1.45628 -18.361 23.4131 1.68515 -18.4044 22.4433 1.60029 -18.3353 21.8098 0.8154091 -17.326 22.0334 0.7732691 -16.6175 22.6318 1.0048 -16.4335 21.7112 1.42809 -16.0727 20.9185 0.9468671 -16.4107 19.9476 0.8346731 -15.7719 19.2268 0.4178701 -14.9263 19.3069 -0.1678999 -14.3415 18.5616 0.1150741 -13.605 18.304 -0.4823169 -13.8873 17.4744 -0.00738133 -13.6915 16.7923 0.6042921 -12.7731 17.0614 0.9932641 -12.2903 16.2417 0.6421881 -12.0927 15.2946 0.5951981 -12.49 15.1616 -0.3047689 -12.737 14.3118 0.05654222 -13.4308 14.308 0.7174301 -12.9143 14.2403 1.55483 -12.9107 14.0552 2.61777 -12.6939 15.0965 2.6158 -12.0773 14.467 2.07106 -11.5082 14.4411 2.93918 -11.6668 14.9643 3.75346 -11.6226 14.1867 4.39945 -10.8894 14.775 4.70646 -10.237 14.4359 5.34799 -10.218 13.5806 5.89129 -10.0359 12.7892 6.5403 -11.0033 12.4858 6.26353 -11.7166 12.2512 5.62873 -11.4339 12.4737 4.73781 -10.5895 12.9901 4.51369 -10.1087 12.3773 5.11815 -10.7193 11.8375 4.60009 -11.031 11.2296 3.843 -10.6157 10.3937 4.33302 -9.83171 9.75211 4.3179 -9.23529 10.494 3.98016 -8.55776 9.7713 3.92378 -8.73709 8.75911 4.07108 -8.01575 8.42624 4.69319 -7.1265 8.80792 4.41963 -6.90953 9.59377 5.01568 -7.57494 9.59416 5.77655 -7.94036 8.71396 6.0662 -8.05325 7.80121 6.60546 -7.13438 7.83476 6.95708 -6.63385 8.77241 6.8441 -6.27098 9.65062 7.13736 -6.13892 9.49476 6.14148 -5.99662 8.64951 5.59119 -6.84881 8.24707 5.88288 -6.16506 7.47521 5.97951 -5.53681 6.78887 6.26802 -4.76232 7.4738 6.45005 -3.98062 7.49872 6.99309 -3.31195 7.33958 7.70473 -2.51953 7.90087 7.99197 -3.26937 8.494 7.54402 -3.74833 9.36155 7.82883 -3.50817 10.3049 7.52921 -3.03606 11.247 7.3683 -2.42688 10.6312 6.88268 -2.75248 9.81497 6.3768 -2.60684 8.93079 6.8309 -2.0037 8.83472 7.64212 -1.78714 8.25119 6.87654 -0.868598 7.88535 6.68917 -1.27709 7.0139 6.99476 -1.00793 6.09727 7.34726 -1.93527 5.77782 7.57445 -2.6343 5.7293 6.80865 -3.53668 6.13661 6.78376 -4.50366 6.19913 6.4034 -4.45561 5.48432 5.66446 -3.96652 4.81407 6.17547 -4.37219 5.17733 7.02865 -4.47626 5.5977 7.91583 -5.06821 6.04476 8.60498 -5.491 6.52278 7.91347 -4.98385 7.00826 8.66891 -4.15387 7.52024 8.77767 -4.92482 8.04817 8.38084 -4.12989 8.65397 8.35699 -3.84828 9.43661 8.87552 -3.09814 8.8254 8.7384 -2.62569 9.45205 9.24425 -3.20201 9.38608 10.03 -3.1734 10.4537 9.75703 -3.98465 10.7421 9.29796 -4.6038 11.2824 9.8799 -4.12139 11.364 10.6734 -4.90659 10.7469 10.9407 -5.51135 9.98246 10.9756 -4.93442 9.77248 11.7305 -3.96954 9.55338 12.0828 -3.79898 9.29993 11.1576 -2.94973 8.9619 10.8708 -2.96023 8.20614 11.5469 -3.26781 7.26163 11.7039 -2.72268 7.05578 10.8985 -3.17516 6.28978 10.3613 -2.56804 6.62478 9.7415 -1.63236 6.61236 9.64541 -1.12226 6.56887 10.464 -0.797599 5.63455 10.403 -1.58022 4.95104 10.3403 -2.40044 5.39649 9.98301 -3.27995 4.83385 10.1986 -3.71256 5.50534 9.57017 -3.05566 4.96436 8.94244 -3.23572 5.27121 7.96491 -2.65096 4.63996 7.38074 -2.13756 3.80626 7.34608 -2.12614 3.04324 7.93941 -2.53576 2.87028 8.75503 -3.32842 3.41533 8.43991 -3.38598 3.66134 9.4431 -4.30666 3.31262 9.61981 -5.13849 3.54554 10.1357 -4.7992 4.41348 9.89789 -5.63447 4.85191 10.0789 -6.53464 4.6311 10.5021 -6.72275 4.37977 11.4288 -7.21665 5.0331 12.023 -8.11875 4.85646 11.594 -8.76973 5.43733 11.0629 -8.84879 6.22261 10.3385 -9.0282 6.9197 11.0575 -8.98307 6.39074 11.8125 -9.10851 6.21672 12.7943 -10.0203 6.64803 12.7032 -10.1379 7.13146 11.8328 -9.68193 7.91019 12.2115 -9.05234 8.53387 12.6933 -9.80147 9.00356 13.0332 -9.6778 9.0339 14.018 -9.86988 9.95808 14.2255 -10.7398 9.79937 13.9447 -11.5568 10.0001 14.5653 -11.1482 9.70825 15.4308 -10.9026 8.86274 14.9398 -11.1903 8.59917 15.9267 -10.7091 8.87605 16.6999 -11.2707 9.68064 16.7932 -12.1863 9.46684 16.9979 -11.9522 8.79867 17.6528 -12.8764 8.41306 17.5683 -13.6939 8.07634 17.9754 -14.3114 7.66873 18.6359 -15.2697 7.75782 18.9588 -15.4226 6.8317 18.5942 -15.7927 7.05579 19.4409 -15.8132 6.02053 19.1755 -15.6543 5.11758 18.6862 -16.4955 5.58254 18.5276 -16.5427 4.73557 17.9892 -16.2005 4.9327 17.0233 -16.1428 5.93273 16.7782 -16.75 6.24747 16.0114 -17.3069 6.36198 16.7632 -17.0843 7.19844 17.2178 -17.5655 7.96983 16.7573 -17.3143 8.85799 16.4044 -17.254 9.16149 17.3688 -16.9616 10.1083 17.7727 -16.7714 11.0837 17.9692 -16.1607 11.8667 18.1076 -15.3684 11.8568 18.7631 -15.9883 12.5998 18.991 -16.1234 12.8239 19.9086 -16.4647 12.8113 20.8372 -17.3061 12.4818 21.2563 -18.2083 12.454 20.9484 -19.2468 12.4562 21.1943 -19.7208 12.9756 21.9888 -20.2188 13.6788 22.5104 -20.4678 13.9971 21.6992 -19.9477 14.5595 21.0598 -20.3416 15.4935 20.9322 -19.9977 16.2078 20.364 -19.7911 16.313 21.3535 -18.9482 16.5552 20.7772 -18.1541 17.062 20.4941 -17.7495 17.3089 21.3314 -17.9593 18.101 21.9479 -18.1293 18.9222 22.481 -17.5945 19.808 22.3245 -18.0381 19.897 21.4452 -18.9293 19.4864 21.4794 -18.3059 19.3118 20.6875 -17.5189 19.4684 20.0598 -16.9257 19.501 19.2481 -16.3225 19.4035 18.4894 -16.5069 18.8443 17.687 -16.2796 17.8984 17.8835 -15.625 17.5118 17.1539 -15.5216 17.6829 16.1964 -15.3925 18.5954 15.8739 -15.0188 18.7318 16.8361 -14.3667 18.5062 16.099 -14.603 17.5967 15.7298 -13.6882 17.5014 15.492 -13.4781 17.2537 16.4252 -12.6576 17.8291 16.1227 -12.3499 17.3618 15.2685 -12.0101 16.5625 14.6911 -11.3373 15.9909 14.241 -11.186 15.0221 14.5238 -10.6156 14.2033 14.9464 -11.0084 13.3714 15.3326 -11.1171 12.5098 15.7421 -12.0899 12.6282 15.9472 -11.581 12.168 16.7489 -12.3511 11.8696 17.2488 -12.5318 12.3984 18.0429 -12.2291 12.6946 18.8684 -13.0153 13.2932 18.7989 -13.0916 13.5987 17.883 -12.8455 13.9076 16.9456 -12.0766 14.5127 17.0863 -11.8333 15.436 16.8775 -11.5649 16.0673 16.1249 -10.6416 15.9839 15.7936 -10.5534 16.6649 14.9875 -10.2334 16.4984 14.0952 -9.43961 15.9715 14.0547 -9.03355 15.8831 14.9381 -8.22201 15.4358 15.2748 -8.93338 14.954 15.7729 -8.97116 14.1353 15.2066 -9.4304 13.4775 15.7705 -8.90888 12.7052 15.5914 -8.30252 12.1169 15.1733 -7.35616 12.2006 15.4951 -6.58465 12.371 14.7728 -5.87971 11.6029 14.7993 -5.56158 10.6288 14.8947 -5.22668 11.0071 15.8069 -5.24141 9.98661 15.8459 -4.53885 9.37228 15.5816 -5.2051 9.13809 14.8058 -5.68299 9.20383 13.8818 -4.96363 8.68393 13.4792 -4.38355 7.89028 13.8245 -4.01211 7.13703 14.4879 -5.02717 7.11315 14.7406 -5.03486 6.57089 15.6559 -5.14786 5.71738 16.1433 -6.09961 6.03044 16.3463 -7.15589 6.05464 16.2717 -6.82647 6.81649 15.7113 -6.85893 7.46927 16.4647 -7.53272 7.97598 15.9967 -7.05816 7.87261 15.1254 -7.20985 8.47085 14.2821 -7.09502 9.14347 13.5156 -6.72613 8.48356 12.7501 -5.83874 8.42665 12.3118 -5.58601 8.74206 11.4499 -6.39839 9.35529 11.6589 -6.45003 10.3546 11.8319 -7.16795 11.0069 12.0758 -8.1168 11.2474 11.9593 -8.93326 10.6755 12.1198 -9.82558 11.2901 12.2002 -9.4204 11.7199 12.9774 -8.84002 10.8908 13.2842 -8.35334 10.3267 14.0109 -8.59387 10.4222 14.9361 -8.12856 9.59212 15.5564 -8.09146 9.06246 16.3807 -7.369 9.11843 17.1396 -6.72394 9.842 16.8317 -7.38222 10.2466 17.4243 -8.15515 10.3872 18.2317 -7.609 10.4469 18.9628 -7.58746 11.4051 19.1349 -8.53999 11.0589 19.3986 -8.53751 11.8972 18.8618 -8.86765 11.2472 18.2036 -9.04537 12.1824 17.9823 -9.89013 12.59 17.79 -10.7737 12.351 18.1789 -11.1201 11.6492 18.7466 -11.7487 11.2196 19.2693 -11.7661 10.2696 19.5344 -12.4996 9.66744 19.3187 -12.0537 9.77547 18.4128 -11.125 9.58933 18.2905 -10.2221 9.93494 17.891 -9.74631 10.1164 18.7655 -9.92477 11.1174 18.9535 -9.96832 12.029 19.3907 -9.48389 11.8199 20.1774 -8.57476 12.1316 20.0813 -8.51922 12.32 21.0354 -8.94754 11.6958 21.6863 -9.15156 11.786 22.6403 -8.16986 12.1177 22.7175 -7.89809 11.4373 23.3854 -8.0464 10.5132 23.2537 -7.97325 9.75229 22.4881 -8.19001 8.89031 21.9295 -9.13494 8.5262 21.8334 -10.0297 8.24878 21.9638 -10.2469 8.64931 22.8821 -9.37659 9.24143 23.101 -8.97993 8.561 23.6335 -9.05187 7.57281 23.5878 -8.14791 7.83222 23.9107 -7.4094 7.1732 24.0507 -6.45317 7.01045 24.0523 -6.10162 6.87344 24.9734 -6.58757 7.70149 25.3145 -7.4773 7.19742 25.4946 -7.12085 6.63329 26.2315 -7.4712 6.10311 26.9706 -8.42696 6.21189 27.0749 -8.48961 5.59768 26.3046 -9.38662 5.63683 25.8297 -9.12483 6.52001 25.4367 -9.37515 6.58717 26.3808 -9.57113 6.45104 27.3636 -8.87925 6.09017 28.0477 -9.13527 6.25604 28.9665 -9.45151 7.23862 28.9577 -9.65053 7.829 29.8291 -10.595 8.08736 29.6826 -10.677 8.93814 29.2567 -11.6349 9.11414 29.2177 -12.5069 8.83213 29.2888 -12.7623 8.0901 28.6803 -13.4103 8.00754 27.8694 -14.2206 7.83671 27.4408 -14.456 8.29833 26.6035 -14.7915 8.15743 25.6413 -15.8293 8.25021 25.7315 -16.8152 8.33383 25.8756 -16.4593 7.60074 25.2893 -17.3982 7.23634 25.0028 -16.8654 6.48573 25.3629 -17.1596 5.87812 26.077 -17.3661 6.01949 27.0451 -17.8031 6.48879 27.809 -17.414 5.59967 27.9816 -17.8242 4.71532 27.9694 -16.868 4.34483 28.0415 -15.8412 4.36508 27.9261 -16.0715 3.52071 27.4067 -17.0003 3.51808 27.09 -16.8018 2.6507 26.7018 -16.6122 2.72253 25.7225 -16.3459 1.72561 25.4962 -16.0574 1.65358 24.5383 -16.2094 1.18726 23.6466 -15.2165 1.54518 23.5883 -16.016 2.22306 23.5766 -16.2656 2.80695 24.3529 -16.3941 3.82275 24.4749 -17.395 3.7934 24.4429 -17.4663 4.60286 25.0086 -17.4792 5.37478 24.2957 -18.0445 4.98802 23.588 -17.6889 5.27339 22.7855 -16.7774 5.60914 22.5742 -16.3156 6.41509 22.1029 -15.6696 6.95068 22.6502 -14.8383 6.63766 23.1125 -14.4422 6.65109 22.1692 -14.0096 5.74515 22.0908 -14.7007 5.14436 22.511 -13.892 4.59396 22.5682 -13.9217 3.66508 23.0067 -14.5911 3.73498 22.333 -15.1773 2.88778 22.3476 -15.7804 3.45929 21.8987 -15.544 2.67591 21.2655 -14.5891 2.51601 21.4538 -14.8099 3.39992 21.1346 -14.0204 4.09352 21.0343 -13.4154 3.42779 20.5228 -13.5768 3.3206 19.4961 -12.7022 3.37282 18.9646 -12.129 3.80859 19.754 -11.5039 3.80211 20.545 -10.5177 3.64667 20.5645 -10.3122 4.53551 20.0988 -11.0821 4.80585 19.5938 -12.0461 5.00999 19.7545 -12.9282 5.18518 20.2402 -12.1678 5.46142 20.8857 -11.244 5.18679 20.845 -11.0927 5.59451 21.7601 -11.9424 5.47561 22.2453 -12.7584 4.85555 22.2154 -12.9189 5.47694 23.0419 -12.2022 5.75638 23.6755 -12.2494 6.7484 24.0122 -12.7527 5.91169 24.4317 -12.5469 6.04776 25.422 -12.9816 6.93404 25.513 -12.7535 7.87316 25.428 -12.0432 8.64806 25.4068 -12.4789 8.75815 26.2898 -12.297 9.60883 26.6852 -11.9193 10.5865 26.8473 -12.5767 11.0211 27.435 -13.3846 11.0468 26.7426 -14.0195 11.7814 27.1542 -13.5676 12.2683 26.4833 -13.6104 13.1202 27.0715 -13.5978 13.756 26.337 -14.098 13.6652 25.488 -13.2942 13.1782 25.1475 -14.1446 12.6096 25.1651 -14.9882 12.6501 24.7632 -15.5826 11.8557 24.993 -15.0319 10.9931 25.0832 -14.1952 11.2554 24.5913 -13.7741 11.8203 23.8935 -13.8677 12.5961 23.3038 -14.487 11.958 22.8525 -14.009 12.1503 21.9151 -13.1913 12.0692 21.3893 -12.337 11.8077 21.901 -12.3219 10.9203 22.4274 -11.4176 10.8934 22.064 -12.0967 10.7177 21.3677 -12.0724 9.67876 21.5099 -11.9971 9.19848 22.3516 -12.8148 9.71011 22.6171 -12.8217 9.00288 23.3219 -13.4273 8.7256 22.5672 -14.4067 8.55661 22.6469 -14.4981 9.38327 22.0038 -15.3802 8.82435 21.886 -15.8449 9.6161 22.1698 -16.4583 8.98237 21.6848 -17.1391 9.41266 21.0909 -17.4086 10.1934 20.5654 -18.039 10.7312 20.0625 -18.3232 9.85395 19.7043 -18.2668 9.79396 18.7341 -18.8318 8.97354 18.455 -19.2343 8.06916 18.5385 -19.0909 8.61904 19.3783 -18.9705 7.64701 19.7638 -19.5222 7.3597 20.4797 -19.0857 8.26074 20.8193 -18.3797 7.59697 20.5906 -18.4024 7.86092 21.5722 -17.4772 7.64416 21.875 -18.1031 7.82488 22.593 -18.6266 7.67745 23.4318 -19.4556 8.16978 23.6117 -19.7606 7.6273 22.8327 -20.5914 7.28695 22.3927 -21.0231 8.18287 22.4161 -21.7741 7.5324 22.3608 -22.5788 8.0147 22.7516 -23.2345 7.32933 22.4554 -23.0732 7.59519 21.4811 -22.872 8.59167 21.6301 -23.7645 8.60681 21.0869 -24.4555 8.8599 21.7555 -24.1773 8.55294 22.7151 -24.0106 9.5196 22.5149 -23.5124 10.4268 22.6033 -23.8256 10.5151 23.5158 -24.2026 10.0991 24.3368 -23.7821 10.5014 25.1331 -23.1286 11.2417 25.2881 -22.8646 12.1304 24.9832 -22.1333 11.3672 24.9137 -21.4922 10.9533 24.2037 -20.8837 11.499 24.7619 -20.9758 12.0946 23.9584 -20.068 11.839 23.6541 -19.5461 10.9213 23.5441 -19.5828 10.608 22.6493 -20.0219 9.78405 22.9331 -20.7304 10.1336 22.2888 -20.2343 10.1657 21.3704 -20.0963 10.6066 20.4646 -20.7865 10.3598 19.7267 -20.6465 11.3384 19.7834 -21.1554 11.6964 18.9409 -22.041 11.4814 18.5911 -22.1412 11.6938 17.649 -22.5117 12.5239 18.1617 -22.0768 13.2554 18.7114 -22.2944 13.9024 19.4316 -22.1322 14.4535 20.2681 -21.5315 14.13 21.0135 -22.1523 13.8908 21.7333 -21.4496 13.155 21.9829 -21.3336 12.8404 23.0148 -22.2509 12.8955 22.6433 -23.1985 12.9957 22.7062 -23.4671 13.7376 22.1221 -24.3535 14.2705 22.5377 -24.1679 14.2243 21.5137 -23.6853 14.7655 20.7878 -23.5707 15.4894 20.0898 -24.1752 14.8404 19.558 -25.1688 14.7719 19.6453 -25.9091 14.1186 19.79 -26.1756 14.7101 20.5274 -26.4611 15.2822 19.7668 -25.9608 16.2574 19.9325 -25.9955 17.2398 20.1182 -25.1035 17.6644 20.3808 -24.2423 17.1941 20.4092 -23.7836 18.093 20.1157 -24.617 18.6009 19.8733 -24.5662 18.1384 19.0541 -25.2501 18.7265 18.5122 -25.5338 18.5693 17.5808 -24.9974 18.0184 16.9055 -25.7868 18.5188 16.4714 -26.3464 18.2781 15.6333 -27.2651 18.5263 15.9035 -27.3488 17.5531 15.7293 -28.0729 16.9716 15.3887 -28.2321 16.5737 14.4459 -28.9311 15.8246 14.4899 -27.9883 15.4624 14.295 -27.8631 15.1389 13.3716 -27.7967 14.1754 13.3244 -28.2927 13.3183 13.4648 -27.597 13.2045 14.2161 -27.6843 13.9231 14.8043 -27.6693 13.8389 15.7308 -28.5107 13.3534 15.9867 -29.1415 12.7497 15.5877 -29.2829 12.0777 16.3218 -29.643 12.0472 17.2344 -30.4582 11.4762 17.0878 -30.5171 11.0142 16.182 -30.9061 11.7942 15.735 -31.5434 11.4124 15.0459 -31.6827 11.5566 14.074 -32.0381 12.3545 14.612 -32.1144 12.4546 13.6081 -31.7356 12.9726 12.888 -31.2845 13.003 12.0529 -32.1829 13.1169 11.887 -32.4745 13.69 11.1963 -32.6117 14.3796 11.9553 -31.7806 14.8741 12.2875 -30.9466 14.4826 12.0421 -30.0448 14.679 11.6203 -30.7218 14.7424 10.924 -30.6318 15.7587 10.7477 -29.8293 15.4833 10.145 -29.8937 16.2083 9.49561 -29.6214 15.5745 8.70904 -29.3426 15.5579 7.79061 -28.4281 15.3628 7.35388 -28.0886 16.1003 7.90098 -27.7108 15.4833 8.51819 -27.9589 15.1407 9.45728 -27.7753 14.4208 8.76483 -26.9919 13.8572 9.02829 -26.235 13.6961 9.73264 -25.3615 13.9616 10.1709 -25.3262 14.0501 11.1648 -24.786 13.7916 11.9375 -24.7626 14.8017 11.7839 -24.5079 15.4178 12.5428 -25.1695 15.1776 13.1945 -24.4849 14.4087 13.1682 -24.1061 14.1271 14.0861 -23.5057 13.4625 13.6537 -22.5554 13.689 13.4128 -22.4657 13.3749 12.4328 -22.9033 12.4873 12.8132 -22.9282 11.7236 13.5 -23.6789 11.1516 13.7968 -24.5005 11.0648 13.321 -23.8404 10.515 12.8319 -24.8031 10.2008 12.6798 -25.2833 10.8369 12.0532 -25.5789 11.7192 12.2712 -26.0547 11.6914 11.4636 -26.761 10.9773 11.2624 -26.6738 11.0808 12.2639 -27.1589 11.9669 12.2545 -28.0654 11.5692 12.1202 -28.0069 10.6684 12.4745 -27.7221 10.0971 11.6886 -27.2881 9.97827 12.5134 -27.0452 9.07285 12.055 -26.6665 9.20316 11.1773 -25.802 9.48018 10.8173 -25.0645 9.48338 10.2321 -24.9972 8.42864 10.2644 -25.0117 7.75715 11.0719 -25.7097 7.06637 10.7968 -25.776 7.46892 9.9335 -26.5535 8.14933 9.73523 -27.0069 8.17633 8.87412 -27.7869 7.585 9.02278 -27.9851 7.26817 9.98172 -28.3687 6.40915 10.3969 -28.598 6.23203 9.43955 -27.7752 5.63773 9.23617 -27.4015 6.08094 8.4251 -26.7117 5.60615 8.8303 -26.6316 5.21072 9.7514 -27.3464 4.64616 10.2678 -27.6676 4.36621 11.1734 -28.0981 4.4503 12.0524 -28.2838 5.29675 12.5024 -28.4826 5.85325 11.729 -28.8558 6.52358 12.3898 -29.8578 6.48325 12.4002 -29.9573 6.418 11.4378 -30.6093 5.96827 10.8221 -30.9723 5.48923 11.6814 -31.3339 5.13753 10.8228 -31.7401 4.8307 11.6634 -31.8002 4.51898 12.5284 -31.4082 3.66438 12.0931 -31.618 2.85125 11.5247 -31.4131 3.70272 10.9482 -31.106 3.60529 9.95626 -31.9102 3.32302 9.45034 -32.6225 2.74056 9.0702 -32.4429 1.80831 8.69111 -32.8304 1.52727 9.63894 -32.2509 0.7173809 9.73735 -32.2618 0.3755089 10.655 -32.4799 0.8727249 11.4647 -32.9921 1.32456 12.238 -32.7123 0.6962269 12.9227 -32.3654 -0.04575347 12.4784 -31.9311 -0.5688191 11.824 -32.4652 -0.5718451 10.9862 -32.7032 -1.22649 11.6997 -33.2921 -1.16322 12.4758 -32.5251 -1.55948 13.0232 -32.2727 -2.01543 13.8522 -31.5645 -2.50082 13.2842 -30.633 -2.63344 13.1256 -29.7153 -2.22651 12.9456 -29.3037 -3.01896 13.3582 -28.7665 -3.83535 13.7535 -28.9684 -3.13118 14.4203 -29.5225 -2.69218 15.1858 -30.0191 -1.88401 15.4541 -30.2574 -0.9183961 15.4671 -29.5799 -0.5191901 14.7901 -28.6234 -0.2231821 14.6062 -28.8819 -0.8168271 13.8588 -29.0384 -1.76169 14.183 -28.1278 -2.04136 13.7886 -27.2548 -2.15856 14.159 -27.6236 -1.42569 14.7849 -27.7361 -2.40069 15.178 -27.811 -1.88725 16.011 -27.7367 -1.28914 16.8692 -28.6775 -1.35889 17.003 -28.6251 -0.9200751 17.9543 -29.4162 -0.2614701 18.0738 -29.1151 0.7124329 18.1459 -29.8238 1.1205 18.7163 -30.7771 1.34721 18.5598 -30.591 0.6300639 17.9554 -31.0714 1.48413 17.6904 -30.8636 1.44601 16.6687 -30.5548 1.29915 15.6944 -29.8718 1.84738 15.1928 -29.6143 1.35819 14.3262 -29.0461 1.01151 13.5568 -28.5114 0.2082269 13.2592 -27.807 -0.3013751 13.8124 -27.7977 0.6368539 14.2126 -27.2785 0.5029049 15.1558 -27.0757 1.32665 14.5522 -26.8159 2.21731 15.0125 -26.0665 2.6268 14.443 -26.8088 3.17869 14.3151 -27.3168 3.78397 13.7 -27.0437 4.83091 13.7002 -26.4494 5.17594 14.3611 -25.8558 5.59864 15.1806 -25.5385 6.24294 15.8898 -24.9197 6.84144 16.4639 -24.0261 6.83301 16.0658 -24.8387 6.96379 15.4401 -25.091 7.84886 14.9146 -25.4984 8.66506 14.644 -24.9174 8.19028 14.0083 -24.9803 7.46032 13.3722 -24.9383 7.0548 12.4528 -25.1872 6.11485 12.1233 -24.6955 5.69751 12.9231 -24.974 5.10798 13.6718 -24.0912 4.84183 13.1106 -23.6736 5.66753 12.6751 -23.7903 6.66022 12.948 -23.1811 7.41961 13.0216 -22.8521 7.4029 13.9583 -22.9145 8.30941 14.357 -22.0128 8.21525 14.7906 -22.0767 8.59706 15.7661 -21.3705 8.88927 16.2644 -20.638 9.52502 16.5154 -19.9243 9.74341 15.8525 -19.9721 8.764 15.7418 -20.5039 8.31801 15.0143 -20.3204 7.46682 15.5035 -20.6502 7.29978 16.413 -20.1797 6.73823 17.0966 -19.9447 7.39575 17.8123 -20.7815 6.89556 17.8422 -20.5991 6.87648 18.8134 -20.3878 7.70939 19.2939 -20.3395 8.51042 18.6819 -21.3063 8.42672 18.6349 -22.0794 8.97078 18.3558 -22.7403 8.23112 18.2295 -22.5776 7.29831 17.8724 -21.8443 7.60736 17.2412 -22.6244 7.5743 16.6554 -22.6709 6.6474 16.2344 -21.8769 6.25624 16.6963 -21.6411 5.27534 16.4349 -21.4044 4.43869 16.7894 -20.6953 4.90482 17.1906 -19.7261 5.19132 17.0242 -19.125 4.52049 16.5856 -18.4615 4.23502 15.9183 -18.4663 3.29449 16.3488 -17.5473 3.46479 16.6625 -17.5518 2.43721 16.5451 -17.2551 1.99498 15.6895 -16.3002 2.00065 15.797 -16.0232 2.62167 16.4486 -16.7775 3.11226 15.995 -17.6517 3.14156 15.4493 -18.3489 2.42279 15.3454 -18.2752 1.83032 16.1651 -18.8708 1.45866 16.8591 -19.2578 0.5622509 17.0065 -19.1566 -0.4604981 16.6772 -19.9795 -0.7723401 16.145 -20.698 -1.43687 15.8937 -20.9733 -2.31359 16.4188 -20.4155 -2.40506 17.2711 -19.8343 -2.65031 18.0938 -19.0177 -2.09322 17.9989 -18.5928 -2.60087 18.7745 -18.7114 -2.48361 19.7239 -18.3091 -1.64334 19.4843 -18.3239 -1.08719 18.6601 -18.0202 -0.1604821 18.4309 -17.3496 -0.2581241 19.1829 -17.6878 0.6685109 19.084 -17.7321 1.58486 18.7388 -17.0236 1.7248 19.3724 -16.0115 1.63345 19.2339 -15.2573 2.15712 18.8643 -14.9131 2.75575 18.1013 -15.2803 3.66728 18.0768 -15.7718 3.2837 18.8639 -16.3993 3.31698 19.7336 -17.1839 2.98099 19.3106 -17.6599 3.48661 19.9631 -17.4067 3.26691 20.8806 -17.7646 2.82224 21.6513 -17.8814 2.12716 22.4321 -17.0173 2.1713 23.0445 -16.8144 2.83347 22.355 -16.0858 2.14421 22.3465 -16.5431 1.8218 21.6244 -16.7858 1.29133 22.4376 -16.6474 0.5232359 22.9767 -17.1979 -0.2060441 22.5871 -17.7818 -0.7755911 21.9754 -17.1633 -1.03579 21.2835 -16.9347 -1.91556 21.598 -17.6629 -2.55933 21.4431 -18.5033 -1.97609 21.4962 -19.3308 -1.4329 21.3108 -20.2602 -1.46698 21.5975 -21.0765 -1.09231 21.9634 -20.6068 -0.7352471 22.7681 -20.9554 -1.19296 23.5404 -21.1235 -1.79208 24.3595 -21.2277 -2.6375 23.8474 -21.4904 -3.51149 23.4063 -20.9532 -4.3649 23.6543 -19.9084 -4.28474 23.4854 -19.4574 -4.47401 22.5897 -18.5454 -4.07675 22.7384 -18.1012 -3.23911 23.0926 -17.2026 -2.89602 23.1774 -16.6113 -2.7612 22.4307 -16.2315 -3.03952 23.3451 -16.1863 -2.62778 24.2799 -15.6471 -1.85186 24.5237 -15.3467 -0.9407161 24.4315 -14.8039 -0.5984171 23.677 -13.9536 -1.10625 23.7479 -13.6612 -1.97233 24.0728 -12.8536 -1.30111 24.2574 -13.3289 -0.7748881 24.9697 -14.1542 -0.9713251 25.6229 -13.8667 -1.42687 26.4686 -13.1671 -0.7956861 26.4174 -12.9367 -0.4934561 27.3745 -13.6438 0.1397099 27.7149 -14.3599 -0.2063891 27.0974 -15.3496 -0.1084691 27.2634 -15.422 0.8396319 27.5963 -14.937 1.49949 27.0302 -15.3484 2.25432 26.4852 -15.0469 1.64273 25.7484 -14.5475 1.60717 24.7908 -13.6839 1.75413 24.3933 -12.7531 2.11225 24.3443 -12.0674 1.543 23.8684 -11.1555 1.8929 23.9129 -10.8903 0.9235539 24.0911 -10.5263 0.08736733 24.4069 -11.0392 -0.3241311 23.6567 -11.8945 -0.2473151 23.2749 -11.9724 0.01723833 22.3095 -12.4956 -0.8194661 22.1505 -13.3654 -0.5714861 21.7493 -13.8987 -0.08479677 20.9874 -13.992 0.2414319 20.0673 -13.5283 0.4633479 19.1494 -14.4096 0.03766453 19.0357 -14.1331 -0.7515811 19.4427 -13.3657 -1.40975 19.3156 -13.2367 -2.22755 18.746 -13.0963 -2.53942 19.689 -12.3388 -1.91823 19.6792 -12.1644 -2.84389 20.0062 -11.7658 -3.67595 20.0721 -12.5411 -4.19363 19.8568 -12.1506 -5.1891 19.8189 -12.9426 -5.45997 20.391 -12.5486 -6.3307 20.0521 -13.2952 -7.03782 19.7971 -13.0448 -7.53208 20.5997 -12.7839 -7.85449 21.5077 -12.4368 -8.77626 21.6179 -11.7645 -9.38857 21.8113 -11.466 -8.75665 22.5308 -11.2216 -7.90972 22.0624 -10.3419 -7.89423 22.5006 -9.40732 -8.1089 22.1225 -8.59823 -8.60052 21.9083 -8.13365 -8.9282 21.0817 -7.30919 -8.46582 20.8041 -6.68767 -7.82415 21.0558 -5.99098 -7.39027 20.5646 -6.14067 -8.25606 20.0501 -6.74806 -7.42881 19.9457 -7.5829 -7.65114 19.4379 -8.45775 -8.153 19.7189 -8.98295 -7.64388 20.3926 -8.17433 -7.013 20.4065 -8.09817 -7.3859 21.369 -7.49451 -6.6879 21.7915 -7.66291 -5.96774 21.0972 -6.83857 -5.40332 21.1161 -7.02275 -5.86384 20.2325 -6.4266 -6.25879 19.5523 -6.35386 -5.6544 18.782 -5.7076 -5.0502 18.9836 -6.17998 -4.30582 18.73 -7.14455 -4.39324 18.4456 -7.27459 -3.71899 17.7371 -6.9124 -3.36594 16.8486 -7.15069 -2.5768 16.2195 -7.50463 -1.66466 16.2182 -7.41679 -1.11303 15.3769 -7.68179 -0.1339621 15.32 -8.07345 0.6923019 15.7206 -7.23128 1.06244 15.4035 -7.14408 0.9192859 16.3659 -7.49396 1.80651 16.2209 -7.10564 2.44601 15.7041 -6.31987 3.06924 15.6758 -6.0303 3.10895 16.6279 -5.6705 3.94507 16.5099 -5.85497 4.88387 16.7838 -6.78068 4.99966 16.6716 -7.25452 4.15747 16.9231 -7.85243 3.45331 16.5704 -7.71253 3.39124 17.5538 -7.53709 2.61706 18.1913 -7.72496 3.00198 19.0683 -7.79887 2.02667 19.1714 -8.49208 1.4871 19.6708 -8.36159 1.55891 20.6034 -7.8145 0.7649859 20.9665 -6.8725 1.05723 21.2061 -6.20908 1.73362 21.0545 -5.8347 1.45265 21.9507 -5.43262 1.43983 22.8216 -6.08796 0.8774029 23.3744 -5.92931 0.3398649 22.5464 -5.36429 -0.2615721 23.0712 -5.17974 -1.20001 23.3508 -4.59644 -0.6913411 23.9877 -3.87627 -0.8958511 24.714 -3.57755 -0.1080181 25.1875 -3.49747 -0.8075501 25.9553 -4.21256 -1.15924 26.4847 -5.12075 -0.9898461 26.1085 -5.67654 -1.27851 26.9349 -6.23862 -1.99432 26.498 -6.73377 -2.83196 26.6388 -7.48094 -2.9473 26.0023 -7.65608 -1.98608 25.7287 -7.15773 -1.70592 24.8333 -7.62161 -1.27085 24.0622 -7.56162 -1.05121 23.1009 -6.69414 -0.5084451 23.1068 -6.35337 -1.26615 23.7342 -6.87885 -1.81663 22.9786 -6.40093 -2.44779 23.6367 -7.27132 -2.80054 23.2496 -8.02514 -3.41312 23.0356 -7.91844 -3.33761 21.9898 -8.63424 -2.86456 21.5824 -8.35811 -1.85594 21.6243 -7.59766 -1.39384 21.9681 -6.86067 -0.7537931 22.0281 -6.98259 -0.2116561 21.2268 -6.33134 -0.2871981 20.5128 -6.14301 -1.17461 20.0095 -7.20001 -1.05962 20.1519 -7.82257 -1.51866 19.5567 -8.28066 -2.21838 20.0863 -8.43099 -2.41182 19.1248 -9.06977 -1.6573 18.8504 -8.42653 -0.9714001 18.7296 -8.29426 -0.6263861 17.8424 -9.04591 -1.18407 17.3388 -9.61263 -1.20103 16.5206 -10.2753 -1.74154 16.0431 -10.4605 -2.57315 15.5817 -10.6931 -2.61225 16.5945 -9.77276 -2.61722 16.8742 -9.10664 -2.7243 16.1046 -9.08032 -3.52346 15.5337 -10.0451 -3.53114 15.8101 -10.5006 -4.47284 15.6442 -11.5081 -4.37182 15.887 -12.4714 -4.39639 15.7311 -13.013 -5.12665 15.2674 -13.9798 -4.78876 15.3651 -14.403 -5.4444 14.795 -14.24 -6.33479 14.3745 -13.3503 -6.00027 14.0778 -12.5142 -6.21892 14.5734 -11.8196 -6.24665 13.8257 -11.2182 -5.42189 14.103 -12.0959 -4.90054 14.4805 -12.4556 -4.21033 13.8387 -12.8554 -3.59554 13.1401 -12.4454 -4.10371 12.3643 -13.1547 -4.84287 12.5148 -13.8816 -5.49229 12.3638 -13.7241 -6.07333 11.5293 -14.2476 -6.79981 11.8653 -14.4677 -6.7284 12.856 -15.2978 -6.18664 13.1503 -14.8716 -5.27943 13.2733 -15.6174 -4.75357 13.6401 -16.2855 -4.69335 14.3652 -17.1399 -4.69725 13.7677 -18.0438 -4.37945 13.4832 -18.3097 -3.46467 13.8175 -17.6995 -3.13498 13.033 -17.5517 -2.60528 12.2349 -17.0227 -2.04485 11.6376 -17.3595 -1.39337 12.2906 -17.4574 -0.9459261 13.2247 -17.2028 -0.2270731 13.7886 -18.1047 -0.02609297 13.8543 -18.0745 0.02807103 12.8388 -17.5375 0.8129909 13.0154 -17.0034 1.46102 12.4577 -17.5091 2.20978 12.6914 -18.3821 2.57186 12.9633 -18.771 3.50686 13.2122 -17.8124 3.28661 13.5138 -17.8486 4.04853 14.1294 -16.8641 3.67118 13.8566 -16.2959 2.89223 13.4863 -15.7312 2.11705 13.8899 -14.9192 1.56163 13.9391 -15.0185 1.60425 12.9152 -15.0377 2.57532 12.594 -14.6755 2.70387 13.5171 -14.8917 2.76236 14.5173 -15.3862 3.64289 14.4759 -14.7822 4.19256 15.0068 -15.5881 4.80314 14.9911 -15.7974 5.44588 14.2167 -16.7475 5.5232 14.3016 -16.4874 6.12691 13.5056 -15.9885 6.77293 14.1419 -15.4059 6.75193 15.0102 -15.6756 7.71903 15.178 -15.4205 8.77725 15.0957 -16.1157 9.34749 14.6923 -15.6766 10.2323 14.3901 -16.4707 10.5344 13.7578 -16.3756 10.8009 14.7074 -15.9146 10.2444 15.3422 -15.5017 9.91119 16.1619 -14.5155 10.0219 15.9511 -13.7206 10.6986 15.7391 -13.8223 11.2264 16.6386 -14.0267 10.7513 17.5639 -14.625 11.5151 17.7013 -15.3403 12.1559 17.3043 -15.4529 13.073 16.8109 -15.5177 14.0727 16.7895 -16.5148 14.2177 17.1818 -16.0147 14.7441 17.8609 -16.139 15.5013 17.1051 -17.0689 15.7844 16.9837 -17.635 15.2034 17.6882 -18.4948 14.7407 17.4406 -18.8038 15.5021 16.8261 -18.757 15.0965 15.8578 -17.932 14.6551 15.5306 -17.6963 14.0688 14.7946 -17.9455 14.5387 13.9951 -17.9487 15.3255 13.4463 -17.8977 14.6258 12.733 -17.2275 14.1348 12.1206 -16.3371 14.5395 12.3725 -15.4296 14.8042 11.9226 -15.2533 13.982 12.502 -15.5794 13.309 13.1093 -14.5621 13.286 13.1529 -13.7999 12.8733 13.6859 -13.049 12.2501 13.7089 -13.7589 11.5623 13.544 -13.5874 11.9255 12.6375 -13.2762 11.0123 12.3992 -12.6149 11.6658 11.8082 -12.2432 10.7019 12.0759 -11.7083 10.9276 12.8226 -10.8924 11.2952 13.3041 -11.6 11.9095 13.6206 -11.6443 11.0788 14.2031 -10.9854 11.5259 14.7483 -11.0994 12.5012 14.5121 -11.9514 12.9509 14.261 -12.8162 13.4847 14.0428 -12.6957 13.3024 14.9871 -13.6854 13.0686 15.1369 -14.4244 13.3913 14.6769 -15.3142 13.8409 14.7357 -15.4861 14.5841 15.3272 -16.475 14.7416 15.2022 -16.4649 15.1616 16.1065 -16.2243 15.9974 15.6129 -15.3923 15.9487 15.1028 -14.483 15.5423 15.2387 -13.6661 15.5892 14.671 -14.0927 15.2353 13.9017 -13.6469 15.9604 13.3155 -12.9747 16.3915 12.7649 -12.8224 16.1547 11.8153 -12.8219 16.0218 10.815 -13.7252 16.1217 10.4299 -14.6619 16.5295 10.3567 -14.3581 17.463 10.2058 -13.8325 17.2023 11.0875 -14.4991 17.1258 11.8406 -15.2866 16.8565 11.295 -15.2864 15.9323 11.7371 -16.2452 16.3894 11.8105 -16.9695 17.022 12.0102 -16.1996 17.5726 12.2531 -16.1809 17.1405 13.1952 -16.4545 18.0939 13.438 -16.03 18.5861 12.7095 -16.6017 19.0399 12.1635 -16.7842 19.332 11.2239 -16.3131 18.8931 10.4369 -16.8223 18.2996 9.88084 -17.4382 18.4968 9.1722 -17.3506 19.4998 9.00489 -18.2344 19.8665 8.88494 -18.4288 19.6 9.80912 -19.1668 20.2736 9.89006 -19.3947 19.3696 10.3923 -19.0261 18.5265 10.7461 -19.3562 17.8099 10.1494 -18.7329 17.0313 10.1668 -18.5336 16.5454 11.0287 -18.8476 16.1584 11.8839 -18.9873 15.3766 12.4033 -19.9303 15.3134 12.8511 -20.1622 15.7924 13.7522 -20.3819 16.764 13.5707 -20.3135 17.7435 13.2203 -21.1554 17.3668 12.7187 -21.4773 16.8031 13.4755 -21.1308 17.2848 14.3137 -21.0082 17.6015 15.2691 -21.9898 17.6738 15.4 -22.6724 18.2169 14.9811 -23.0393 18.6042 15.9023 -22.2954 19.1662 16.2065 -21.3295 19.4301 15.986 -21.4754 20.3446 16.2555 -22.2826 20.9876 16.2465 -22.9901 21.6448 16.1999 -22.4186 22.409 16.3807 -22.3111 22.2065 17.3643 -21.3078 22.0635 17.3979 -20.7168 22.2917 16.5955 -20.0757 23.1393 16.5682 -20.6021 23.3766 15.6682 -21.2907 23.2212 15.0526 -21.4527 23.0494 14.0534 -21.2031 22.7479 13.114 -20.8891 22.0665 12.4673 -21.003 22.3934 11.4438 -21.9296 22.0218 11.271 -21.7755 22.8674 10.7622 -22.1979 23.6565 10.1577 -21.6368 23.132 9.56656 -21.6017 22.158 9.25279 -20.8751 21.5889 9.0248 -20.6723 21.1861 9.8886 -21.5199 20.8774 10.2643 -22.4274 20.5671 10.5172 -22.2045 19.8366 9.86317 -21.5171 20.2226 9.25974 -21.0336 19.5326 8.75793 -22.0063 19.4362 8.65897 -22.3621 18.901 7.87705 -22.5344 18.2411 7.1336 -22.4731 18.5512 6.20765 -23.0626 19.3795 6.4161 -23.8881 19.2019 5.93872 -24.5048 19.8065 6.50232 -23.8287 20.5659 6.71579 -24.6918 21.0254 6.81089 -24.9741 20.6742 7.69016 -24.6022 20.5034 8.58948 -25.4179 20.1546 9.04365 -25.3062 20.9639 9.69263 -24.8888 21.6591 10.192 -25.2749 21.1434 10.8889 -24.6428 20.4454 10.651 -23.8079 20.0391 10.4152 -24.0629 19.1429 9.98533 -23.9332 18.2254 10.4221 -23.1442 17.7659 9.9879 -22.3307 18.2146 10.2991 -22.987 19.0578 10.4323 -23.1028 18.385 11.1968 -22.2211 18.0042 11.5863 -21.9669 17.0815 11.2047 -21.1516 16.6669 10.8193 -20.4243 17.0261 10.1483 -20.8685 16.3287 9.59375 -20.6551 15.7767 8.78041 -21.0277 14.9284 9.12023 -20.2903 14.3195 9.37903 -20.3929 13.4785 8.88384 -20.7175 13.6374 7.98118 -20.1244 14.0164 7.29026 -19.559 13.5743 6.5547 -18.6524 14.1218 6.44803 -18.9867 14.8943 6.07582 -19.5157 15.8305 6.2228 -19.6263 15.8903 7.22584 -18.6753 16.0159 7.57949 -18.0633 16.0041 6.76496 -17.6519 16.4867 7.52317 -16.9538 15.731 7.30002 -17.4945 15.2585 8.00492 -18.3597 14.7803 8.04276 -17.7633 14.0963 8.53011 -17.5685 13.899 9.58825 -16.7208 13.3519 9.4178 -16.4625 14.3063 9.69108 -15.4673 14.3528 9.83254 -15.2014 13.8555 9.07364 -15.6845 13.8458 8.24886 -15.0611 14.1806 7.51169 -14.7588 14.9564 6.84024 -15.1624 15.7187 7.2821 -14.7554 16.4364 7.79303 -15.2197 17.081 7.15181 -15.4646 17.7063 6.57195 -15.3149 17.919 5.56208 -15.8698 18.6208 5.02944 -16.6744 18.0684 5.1697 -16.8531 19.0408 5.46118 -16.8749 19.9881 5.24392 -15.9892 19.7413 4.98988 -15.5017 20.105 5.77774 -16.2219 19.89 6.41284 -17.1742 19.6734 6.76123 -17.7305 18.8552 6.45816 -18.2116 19.0144 5.64258 -19.0091 18.4102 5.89256 -19.8839 18.5958 5.36507 -19.5244 19.2023 4.74854 -18.6165 18.8041 4.6644 -17.792 19.2578 4.31094 -17.3845 18.3862 4.53743 -18.2219 17.8254 4.70771 -17.5434 17.1645 4.32621 -17.5012 17.0215 5.38492 -16.5634 16.6562 5.33521 -15.6053 16.3395 5.58528 -15.6139 15.3633 5.18566 -15.398 14.442 5.45997 -15.5885 13.8729 4.66391 -16.2434 14.5676 4.27351 -15.3225 14.8393 4.0477 -14.4797 14.3061 4.14991 -14.1845 14.3993 5.11096 -13.6612 15.1935 4.72451 -13.5612 15.9442 4.15077 -14.0864 16.8226 4.12674 -14.6926 16.2967 4.69114 -14.2026 15.9611 5.50192 -14.0166 16.9146 5.44214 -13.9642 17.3213 6.31458 -13.0882 17.8092 6.18386 -13.7892 18.1904 5.50203 -13.0982 17.9219 4.92647 -13.3268 18.6126 4.16664 -12.3689 18.4193 3.88847 -12.6196 18.9107 3.05041 -12.5906 19.4076 2.10114 -12.0424 19.429 1.18129 -11.871 18.4713 1.32918 -12.4666 17.9943 2.05333 -12.0161 17.2156 2.57535 -11.3012 17.8107 2.2617 -10.4496 18.3013 2.35885 -10.3776 17.4481 2.88904 -10.9705 17.0402 3.58335 -11.5962 16.2452 3.489 -11.483 16.2669 4.45819 -11.931 15.6555 5.06229 -12.6526 14.9789 5.33079 -12.0799 15.1275 6.14705 -12.1439 14.1916 6.13907 -12.522 14.667 6.96599 -12.8841 14.5011 7.927 -12.6994 13.5457 7.80812 -12.3322 13.8284 8.68457 -12.7426 13.8183 9.59573 -12.0214 13.2756 10.0035 -11.2505 12.9329 9.55791 -10.8086 12.5733 10.3719 -10.7954 11.8271 11.1073 -11.0625 11.2346 10.3972 -11.2731 11.0786 9.47815 -12.1008 11.41 9.99709 -12.4027 12.1603 9.4229 -13.2517 11.7994 9.7734 -13.5428 12.6247 10.3084 -14.2323 12.0228 10.6596 -15.1582 11.7366 10.9492 -15.5228 11.3262 10.0169 -15.4211 10.3585 10.2133 -15.8885 10.0942 11.0542 -16.5886 10.5255 10.4911 -17.0373 10.0073 9.77018 -17.4404 10.6927 9.1359 -17.8692 9.8623 9.28847 -18.5763 10.2292 8.76274 -18.6042 10.1983 7.73707 -19.0461 11.0258 7.50965 -18.5637 11.905 7.30521 -17.907 11.5724 6.6345 -17.3787 12.4894 6.60868 -16.8263 12.809 5.78249 -15.9046 12.7628 5.96922 -15.5444 12.4975 6.90489 -15.7477 12.4495 7.91157 -14.8843 11.9721 8.21424 -15.3649 11.0636 7.92001 -14.5537 11.0266 8.38458 -13.911 10.3602 7.98426 -14.5215 10.3482 7.20926 -14.2855 10.7313 6.29749 -15.2111 10.3873 5.87935 -14.3701 9.97972 5.50932 -15.1289 9.27891 5.54982 -14.7949 9.18553 4.56881 -13.8455 9.05529 4.24786 -13.4861 9.93024 4.05556 -14.2074 10.5553 4.26958 -15.1695 10.8274 4.12061 -15.7573 10.9734 3.29737 -16.2898 10.3924 2.77087 -16.5215 11.4172 2.58414 -16.8779 12.3559 2.61478 -17.8423 12.3099 2.86551 -18.2308 11.5421 3.3763 -18.7711 11.2786 2.59253 -18.5241 10.5567 3.1778 -17.6402 10.1675 3.29857 -17.9899 9.6455 2.53635 -17.1171 9.31009 2.84637 -17.5084 8.67863 2.14551 -16.7521 8.11107 2.39058 -15.9163 7.8293 1.93882 -16.3946 7.1862 2.62267 -17.3404 6.97117 2.55458 -18.1118 7.4214 2.35014 -18.213 7.12739 3.32134 -17.8082 7.05824 4.17018 -17.0476 7.6385 4.07316 -16.1004 7.79027 4.09454 -15.1658 7.57064 4.13954 -14.506 8.23468 3.86142 -14.296 8.08077 4.81747 -14.5486 8.17906 5.81883 -14.9319 7.25425 5.82935 -15.4664 6.34456 6.02844 -16.1125 5.88293 5.49722 -16.3847 5.58273 4.57015 -15.5125 5.7189 4.13072 -15.7803 6.57176 3.80818 -16.0304 5.86663 3.09623 -16.354 5.36411 2.28634 -15.3338 5.20565 1.96928 -14.8448 6.07287 1.91484 -15.8129 6.33367 1.89842 -16.0444 5.79509 1.08776 -17.0472 5.62599 1.07818 -17.8956 6.01745 0.8630721 -18.6324 5.51386 0.3138321 -17.9136 5.47825 -0.4158689 -18.0723 6.43149 -0.7665279 -18.3554 7.24387 -0.2624609 -17.6132 6.80119 0.1294671 -17.2129 7.69613 0.1396261 -18.0252 8.2951 -0.07826198 -18.6186 8.4138 -0.8051169 -19.5116 8.19277 -0.7060639 -20.4521 8.05294 -0.6483929 -20.0597 7.84971 0.2284561 -19.8416 8.38334 1.05878 -19.2819 8.84825 1.68716 -19.5661 7.89978 1.9004 -19.7917 8.0439 2.86043 -19.6482 9.01398 3.21442 -18.8607 9.14185 3.85663 -18.1944 9.91212 3.94876 -19.0777 10.4014 4.05709 -19.1788 10.731 4.92496 -19.3436 11.51 4.25781 -19.7737 12.4187 4.55798 -19.3215 13.2369 4.95826 -19.8843 13.9997 4.6652 -20.7075 13.9872 4.08675 -20.8062 13.1298 4.51002 -21.5029 12.6408 3.94192 -22.4732 12.8027 4.00894 -22.7031 11.8094 4.18152 -23.5138 12.4212 4.28765 -23.2241 12.3101 5.23429 -23.9429 12.8917 5.61721 -24.5684 13.5807 6.07552 -24.3402 13.1322 6.92012 -23.4316 13.278 6.63948 -22.7182 13.4074 5.85343 -21.8295 13.4832 6.25584 -22.0436 12.6821 5.69023 -22.5927 12.5155 6.50435 -22.7927 12.2074 7.37066 -22.1695 12.546 8.1813 -22.2538 12.8024 9.17371 -21.9004 12.7497 10.0471 -22.3044 11.8989 10.3188 -22.8594 12.3801 11.0917 -22.0699 12.8487 11.156 -21.2527 13.0431 11.6782 -21.1154 13.9304 11.3386 -20.5372 14.0182 12.0985 -19.7068 14.5643 11.9648 -19.7369 15.3716 11.3794 -20.0015 14.5355 10.9069 -19.2966 13.8711 10.5771 -18.4842 14.2468 10.2931 -18.7478 14.2065 11.2661 -18.2032 13.4789 11.8513 -18.6599 13.0624 11.0545 -18.7346 12.57 11.9273 -18.0278 12.0408 12.43 -17.976 12.0392 13.4603 -18.0319 11.445 14.2467 -17.2463 12.049 14.4018 -17.5361 12.1362 15.3963 -17.8653 13.0733 15.4419 -18.5203 12.9425 16.2555 -18.4918 13.3793 17.2141 -19.3637 13.0471 17.4561 -19.9321 13.3232 18.2378 -20.8556 13.5538 18.1943 -20.6015 14.4633 18.4028 -19.6153 14.3467 18.5049 -19.8316 15.245 18.0828 -20.2601 15.7254 18.8136 -20.7808 15.2805 19.526 -21.4825 15.7305 18.9925 -22.2619 15.6653 18.3682 -22.5808 15.2287 17.5642 -21.7484 15.3141 16.9717 -22.273 16.1162 16.8026 -23.0704 16.0782 16.0775 -22.4949 15.6717 15.4303 -23.286 15.0081 15.1313 -23.1355 14.1893 14.5591 -22.256 14.5035 14.1009 -22.0556 15.5063 14.0068 -21.2226 15.0407 14.4041 -21.1227 14.0404 14.4003 -20.3752 14.5059 13.9666 -19.7695 14.755 14.7241 -19.8731 13.9544 15.2835 -19.5242 13.3947 14.672 -19.5863 12.5474 14.0739 -19.7546 11.698 13.6058 -18.969 11.3841 13.0597 -18.6996 10.6514 12.5387 -18.8622 9.67551 12.6989 -18.038 9.24133 12.5955 -18.6392 9.31473 11.7716 -18.6868 8.46287 11.227 -19.2948 8.16612 10.4259 -19.8464 7.77481 11.2132 -20.4819 7.67456 11.9589 -21.0561 7.19721 11.3141 -21.9664 7.0753 11.6683 -22.179 6.0818 11.5034 -21.4304 5.54067 11.1646 -20.7783 5.12166 10.5904 -20.398 4.24892 10.7955 -20.2335 4.10001 11.8253 -20.9272 4.39452 12.4451 -20.7076 5.33998 12.6506 -20.6335 5.06659 13.662 -19.8085 5.32309 14.1373 -19.9625 6.305 14.1019 -20.0946 7.27177 14.1489 -19.624 7.85267 13.4829 -19.6556 8.35495 14.3325 -19.18 7.49653 14.5767 -18.6673 7.35947 13.7655 -18.4031 6.40598 13.9952 -18.3237 6.61867 12.9918 -17.7766 5.70658 13.1411 -17.3905 5.85388 12.216 -17.1913 5.06922 11.6532 -16.9757 4.41974 10.9733 -17.8524 4.83796 10.897 -18.195 5.13896 11.7722 -18.2499 4.35244 12.3649 -18.7167 3.46935 12.1607 -18.2112 2.78193 11.4775 -18.8905 3.27675 10.988 -19.5001 3.19169 10.2264 -19.6799 3.37713 9.28296 -19.2264 3.02744 8.50412 -19.7514 2.41417 7.92111 -20.7727 2.60482 8.03476 -20.8462 2.56871 9.0693 -21.298 1.99271 9.77649 -20.4385 1.60842 9.39709 -21.2976 1.05709 9.21538 -21.0839 1.61691 8.47806 -21.5415 1.86407 7.57895 -22.26 1.27953 7.13544 -23.0025 1.8977 6.8 -22.8722 2.90277 6.94745 -22.5839 3.04646 7.84231 -22.8303 2.43921 8.67593 -22.8686 3.1503 9.40583 -22.1538 3.18751 10.1222 -22.2623 2.37394 10.6621 -21.9513 1.63877 11.2347 -21.3278 1.17209 10.701 -20.6982 0.6090099 11.1874 -20.3548 -0.3121531 10.8289 -20.9036 -0.4925011 9.90508 -20.9484 -0.3618771 8.94589 -21.0168 -1.21154 8.47818 -20.6711 -1.72528 9.27859 -20.4593 -2.68599 8.93689 -21.067 -2.17667 8.30623 -21.5186 -2.98181 8.20403 -22.4589 -2.78401 8.20534 -22.5358 -3.75406 8.29585 -23.364 -3.93231 7.6576 -24.191 -4.4657 7.44335 -24.8769 -3.92756 7.00437 -25.8787 -3.96985 6.93134 -25.7531 -3.29658 7.62221 -25.708 -2.77686 8.4424 -24.8569 -3.02408 8.9801 -25.2622 -3.94354 8.5561 -26.216 -4.24368 8.25607 -26.8575 -4.52807 8.89948 -27.7534 -4.66557 9.30924 -28.1603 -4.84839 10.168 -28.3655 -5.8327 10.0357 -28.7972 -5.90485 9.10794 -29.6565 -6.04956 8.6125 -29.0442 -6.73112 8.2771 -28.7084 -7.35311 9.0786 -27.8271 -7.71089 9.52029 -27.5205 -8.65644 9.4751 -27.9472 -8.93506 10.3241 -28.0913 -9.17991 11.3133 -27.1198 -9.32855 11.1122 -26.6809 -8.76551 11.7431 -26.9527 -8.07701 12.3728 -26.8916 -9.02596 12.8262 -26.0044 -9.44484 13.1125 -25.0083 -9.31367 13.0042 -25.0107 -9.83203 13.8678 -24.2459 -9.37602 14.3134 -23.9267 -10.0762 14.9168 -23.3046 -9.44817 15.3878 -23.9309 -8.65907 15.18 -24.7695 -8.55344 15.8514 -25.736 -8.79718 15.7891 -26.3092 -8.52656 15.049 -26.9609 -9.29796 15.153 -26.2762 -9.90922 15.5983 -26.5549 -10.7917 15.9141 -27.056 -11.2009 16.6682 -26.6309 -10.7269 17.4577 -27.1803 -11.3507 18.1629 -28.0937 -11.2992 18.3899 -28.4096 -10.3546 18.5428 -27.593 -9.73103 18.7169 -26.6303 -10.074 18.6181 -26.0576 -9.31439 18.7435 -25.1427 -9.60854 18.4491 -24.3498 -9.19665 18.824 -24.7083 -9.28456 19.7586 -23.7524 -8.99751 19.757 -23.0134 -9.29806 19.2283 -23.1569 -10.0777 18.6791 -22.5737 -10.4684 19.3813 -21.6931 -10.7288 18.9969 -21.6321 -10.5786 19.9505 -21.9458 -9.66164 20.1215 -20.8998 -9.48542 20.1672 -19.8548 -9.46035 19.8426 -19.1501 -8.79308 19.421 -18.7747 -9.62441 19.8162 -18.1871 -8.9833 20.2435 -18.0983 -7.97738 20.4616 -17.1559 -8.31898 20.6368 -16.3774 -7.97736 20.0721 -16.7115 -7.22429 19.3644 -16.7216 -7.50962 18.3581 -16.9351 -8.34218 18.7308 -17.9254 -8.32598 18.4371 -17.942 -7.33284 18.5897 -18.6277 -6.8125 19.0329 -18.9402 -7.31024 18.2833 -19.7965 -7.466 18.7433 -20.6677 -6.97225 18.4948 -21.4644 -7.30109 18.0263 -22.4525 -7.1368 18.0099 -22.735 -7.6898 18.7856 -23.4882 -7.05732 18.4721 -24.2051 -6.39175 18.8165 -23.6709 -5.83635 19.3963 -24.2576 -5.27224 18.911 -24.5146 -4.43242 18.4615 -25.0901 -4.36481 19.2324 -25.8861 -4.18578 19.7217 -26.756 -4.77062 19.8302 -26.5762 -4.59339 18.9026 -26.321 -3.65699 18.5097 -25.4675 -3.9851 18.1081 -26.003 -4.25226 17.2657 -25.914 -3.40622 16.7261 -25.3386 -2.74685 17.0598 -24.5083 -2.59869 17.628 -24.353 -1.6507 17.7183 -24.5477 -1.25116 16.8366 -24.2624 -0.3554061 17.0724 -24.6049 0.5765039 16.8174 -23.7579 1.18778 16.7854 -22.7308 1.04334 16.7444 -22.3534 0.5301389 17.4521 -22.2394 -0.3968491 17.3389 -21.2361 -0.3002691 17.3099 -21.0356 0.1000309 18.1664 -20.8863 1.09116 18.541 -20.1489 1.6226 18.1068 -20.8444 2.26317 18.3809 -21.8476 2.41441 18.5968 -22.8307 2.35382 18.9504 -23.4938 2.18501 18.2916 -24.0694 2.98942 18.5142 -23.7847 3.87563 18.0593 -24.1429 3.68633 17.1686 -23.3563 3.90903 16.6623 -23.9225 3.61649 15.9081 -23.6866 2.71283 15.6802 -23.9915 2.20917 14.8684 -24.2533 1.25463 14.6507 -24.2083 0.2856159 14.1855 -24.6972 -0.2828801 13.5044 -25.3323 -0.9143561 13.0177 -24.4435 -0.9556241 12.6494 -23.8093 -0.3761921 12.0588 -23.129 -0.09480627 12.7254 -22.3448 -0.03636327 12.2134 -21.8372 0.5727999 12.8023 -21.1964 -0.04394527 13.2661 -20.4183 0.5832549 13.5615 -19.7406 -0.1338651 13.7141 -19.9241 -0.4323101 14.6629 -20.4225 0.4351609 14.5612 -20.7314 0.5690049 15.5011 -20.6412 1.47518 15.93 -19.8008 1.98473 16.1373 -20.12 2.722 15.4771 -20.8411 2.67032 14.8827 -21.1521 2.62051 13.9107 -22.1759 2.75629 13.7956 -22.5263 3.72773 13.7558 -22.3387 4.57346 13.2673 -22.4909 4.81634 12.3019 -22.6659 4.19512 11.4962 -22.8384 3.48662 12.1904 -23.2497 2.58777 11.9972 -24.106 2.28111 12.3236 -24.4148 3.13376 12.7295 -24.6359 3.35353 13.7121 -25.3989 2.83401 13.281 -26.0857 2.99295 12.596 -26.0085 3.71373 11.9288 -26.0111 3.59452 10.9443 -25.4977 4.36156 10.5891 -24.7839 4.61631 11.2226 -24.4542 5.34458 10.5669 -24.5491 6.31787 10.2846 -24.6429 7.15676 9.71315 -24.1171 6.99247 8.87375 -24.5135 6.08176 9.1085 -24.1089 5.24644 8.63671 -24.126 5.01816 9.55213 -23.1783 4.65669 9.32927 -23.2772 4.37954 8.37432 -22.4755 4.69568 7.90092 -21.5543 4.26141 8.14256 -21.357 5.17534 7.67798 -21.9556 4.61231 7.11575 -21.5202 5.21756 6.4731 -21.1163 5.72286 5.65908 -20.7901 4.72159 5.52383 -20.0561 5.27122 5.96658 -19.5905 4.36422 5.98738 -18.8925 3.84776 6.55668 -18.9182 3.5126 7.50986 -18.6683 2.66586 7.0389 -18.4012 1.72606 6.83764 -19.2921 1.38547 7.10959 -18.6182 0.6295859 7.37568 -17.7381 0.3282519 7.53544 -16.9553 0.7679439 7.8646 -16.491 -0.1432011 7.92852 -16.529 0.03088953 6.88224 -17.1485 -0.6717561 6.4172 -16.2144 -0.4994131 6.10366 -16.4191 -0.9401671 5.27855 -16.7548 0.05541173 5.14545 -17.2969 0.6542919 5.78616 -16.6702 1.31775 6.06899 -16.7346 2.20423 5.71487 -17.118 2.84101 5.11831 -17.982 2.48739 5.07126 -18.168 1.68814 4.48709 -18.5423 2.17525 3.66616 -18.084 1.32794 3.38319 -18.0979 1.94762 2.6148 -17.4737 2.69719 2.92886 -17.0152 2.81961 3.79571 -17.5337 3.62875 3.63002 -16.8636 3.99115 2.94544 -16.2617 4.0202 3.7301 -15.9384 4.2905 4.70389 -16.5576 3.74767 5.176 -16.0472 3.0774 4.61321 -15.2447 3.34009 5.1408 -14.5646 3.18019 4.35178 -14.3574 3.87379 3.6505 -15.2052 4.34879 3.59691 -15.5249 3.5713 3.042 -15.1947 2.8446 2.49848 -15.181 3.61409 1.79882 -16.1282 3.80306 1.58571 -17.0061 3.87741 1.11396 -17.8004 4.30974 0.8464351 -18.0316 3.92305 -0.04146558 -17.5464 4.30734 -0.7790049 -17.6257 4.84049 -1.61252 -18.4279 4.68408 -1.02274 -18.8666 4.01016 -1.66149 -18.5236 4.4945 -2.36173 -17.9874 4.10445 -3.12617 -17.1884 4.55622 -3.41212 -17.1921 3.62219 -3.7827 -17.8373 3.14204 -4.45023 -18.6435 2.78035 -3.90193 -18.3533 2.59882 -2.99558 -18.2102 2.24571 -2.05646 -18.5831 1.39776 -1.58487 -18.6608 0.7311069 -2.22397 -19.5718 0.2995869 -2.03733 -19.7881 -0.5598691 -1.59136 -18.7718 -0.4852421 -1.63809 -18.2818 -1.29094 -1.24784 -18.5468 -2.03073 -1.83792 -17.6713 -1.65228 -1.9469 -16.9077 -1.4301 -2.57807 -16.1369 -1.66781 -3.09849 -15.8229 -0.8544261 -2.70826 -15.6489 -0.1632041 -1.96239 -14.8938 -0.2436231 -2.63166 -14.6191 -0.9791421 -3.24923 -14.0702 -0.6992321 -4.04612 -13.1882 -1.13551 -3.70727 -13.6023 -2.00409 -3.5806 -13.8631 -2.86247 -3.21928 -13.8704 -3.29267 -4.08488 -13.9131 -3.7108 -5.0374 -14.7521 -3.96765 -4.52881 -14.4687 -4.52005 -3.80194 -14.4677 -5.04383 -2.95204 -14.9267 -5.02814 -2.11171 -14.4403 -5.24038 -1.26444 -13.8341 -4.8443 -1.96436 -13.6093 -4.32059 -1.10751 -13.0657 -3.80346 -0.4171149 -12.4482 -3.58222 0.4058601 -11.6861 -3.83456 -0.1792279 -10.8145 -3.66754 0.2613781 -10.7913 -2.9544 0.9450551 -10.546 -2.00278 0.7589961 -9.92685 -2.1163 1.52118 -9.66215 -2.64755 0.6709331 -9.62183 -3.32867 -0.03365398 -8.94502 -3.86919 -0.4797269 -9.56917 -4.70117 -0.4249999 -10.0272 -4.64316 0.4623261 -10.1314 -4.44678 1.43843 -10.2863 -4.99697 2.26067 -9.61917 -5.69568 1.88521 -9.17893 -6.41581 1.30033 -8.52127 -5.65002 1.17264 -8.40721 -5.22422 2.12406 -7.72496 -4.48015 2.41244 -7.00819 -3.96508 2.72308 -6.4615 -3.38729 3.25413 -5.82997 -3.50201 4.01959 -5.2882 -4.18131 3.56289 -5.63704 -5.08939 3.59089 -6.60332 -5.07577 3.9497 -7.41771 -5.24707 3.44874 -7.09469 -6.06525 3.85836 -6.62923 -6.27142 2.91488 -7.45626 -6.65178 2.40383 -8.38859 -7.01954 2.8063 -9.37172 -6.77611 3.01545 -9.92293 -7.47324 2.63004 -10.5214 -8.28603 2.74904 -9.95689 -9.15912 2.79169 -9.35864 -8.38444 2.86694 -9.52663 -8.95596 3.6463 -9.76081 -8.13024 4.20131 -10.2249 -7.40606 4.61032 -10.9593 -7.29482 5.20935 -11.784 -7.81429 4.90053 -12.5144 -8.25436 4.3606 -12.3263 -8.25922 3.30985 -12.1841 -9.21251 3.60666 -12.1552 -9.67441 4.40139 -11.8877 -10.5227 4.80527 -10.9798 -10.0659 4.95835 -11.0864 -9.4642 5.7241 -11.0005 -8.90728 6.61091 -11.2028 -9.38213 7.44696 -11.4668 -10.3909 7.56265 -12.3829 -10.1545 7.78831 -13.3312 -10.0689 7.45692 -12.6401 -9.53514 6.94785 -12.5548 -8.58918 7.17798 -13.1472 -8.12698 7.81624 -13.1834 -8.75206 8.54831 -14.1576 -8.84908 8.58651 -14.0259 -8.63429 9.56395 -14.3016 -8.59096 10.5417 -14.1278 -8.24814 11.4399 -14.885 -8.84095 11.2531 -15.3957 -8.37564 11.9097 -15.2077 -7.416 11.8338 -15.5989 -6.47061 12.0808 -15.3447 -5.53915 12.0954 -16.1733 -5.10501 12.3195 -16.9419 -5.53537 11.8248 -16.9264 -5.3013 10.8234 -17.5556 -5.80347 10.2906 -18.4449 -5.63805 9.92614 -19.4134 -5.82195 9.91739 -19.3208 -5.74234 8.94243 -18.4716 -5.45484 8.39406 -17.5989 -5.11587 8.03072 -17.7781 -6.08958 8.19957 -17.6953 -6.54515 7.35146 -17.252 -7.27269 7.99022 -17.9202 -8.00877 8.27448 -17.9255 -7.92787 9.26857 -18.8737 -7.97413 8.94183 -19.2519 -8.75248 9.36519 -19.4456 -8.46752 10.3198 -19.7559 -7.8275 11.1423 -20.5286 -7.48481 10.5999 -21.16 -8.20521 10.7983 -21.8478 -8.79569 11.1651 -22.1881 -9.75642 11.0834 -22.551 -10.4307 11.7372 -22.2795 -9.63059 12.2746 -21.9497 -9.62905 13.2803 -22.1233 -10.5899 13.2647 -21.1064 -10.4795 13.3401 -20.1546 -10.2607 13.1135 -19.8611 -11.0319 12.5298 -19.0351 -10.684 12.6462 -18.7512 -9.69964 12.3803 -19.0136 -8.79802 12.6864 -18.2335 -8.86224 12.1572 -17.7059 -8.504 12.9065 -16.9944 -8.68519 12.1964 -16.479 -9.59142 12.1525 -17.1032 -10.1971 11.9705 -16.6993 -10.056 11.0008 -17.2036 -10.3425 10.1139 -16.747 -11.221 9.75749 -16.5855 -11.9522 10.3832 -15.7068 -11.4718 10.312 -14.7848 -11.1441 10.3235 -14.0254 -10.6993 10.7953 -13.8821 -10.901 9.79934 -13.5875 -9.96983 9.76498 -14.5338 -10.081 9.4904 -15.3268 -9.47475 9.7422 -15.5225 -9.10891 8.87092 -16.4547 -8.99993 9.20027 -16.5743 -8.72167 10.198 -15.6227 -8.47545 10.0529 -15.148 -7.66022 10.3072 -15.3591 -7.28015 9.41737 -14.9739 -6.63366 8.7506 -14.6867 -5.6557 8.84822 -15.205 -4.79315 9.00626 -16.0689 -4.38523 8.7097 -16.1528 -5.27022 9.13086 -16.8174 -5.81785 8.59818 -16.492 -5.61505 7.6852 -16.4994 -4.65978 7.2309 -15.7792 -3.95214 7.37348 -16.5103 -3.46907 6.82456 -16.3945 -2.49577 6.80721 -16.4337 -2.12198 7.75948 -17.1704 -1.7393 8.31958 -18.1169 -2.12737 8.35055 -18.8431 -1.98067 7.70293 -19.5573 -2.02583 8.40408 -19.7976 -1.02033 8.60876 -20.2648 -0.7406231 7.72927 -20.0765 -1.59683 7.21793 -20.2141 -2.21748 6.45899 -20.256 -3.19734 6.65182 -20.9306 -2.76241 6.00529 -21.3451 -3.32882 5.20678 -21.9035 -3.95014 5.80716 -21.2152 -4.29003 6.52598 -21.736 -4.95853 5.9 -21.3625 -5.89126 6.1946 -21.3074 -6.06394 5.20278 -20.9948 -6.78329 4.57963 -21.1179 -7.54728 3.87841 -20.7241 -7.69119 2.99596 -21.3608 -8.41895 2.71861 -21.1059 -8.20947 1.7246 -21.9665 -8.54209 1.37786 -21.6559 -7.61949 0.9286551 -21.7768 -6.7471 1.37315 -22.6046 -6.79882 0.8058411 -21.7672 -6.69171 0.2125821 -21.5544 -6.54088 -0.7577079 -22.3285 -6.97684 -1.24761 -23.0253 -7.40464 -1.91518 -22.3341 -7.44831 -2.61601 -22.9223 -6.95156 -3.24137 -23.4027 -6.25434 -2.64341 -23.391 -6.09644 -1.70283 -23.9508 -6.20615 -0.8761359 -24.9834 -6.1078 -0.8400219 -25.2547 -7.03295 -0.9136409 -24.786 -7.05092 -0.09198458 -25.149 -7.73203 0.5641071 -25.9877 -7.65417 1.00865 -26.871 -7.81512 1.40951 -26.7763 -6.88979 1.12459 -27.1336 -6.64432 0.1630551 -26.6866 -7.20391 -0.5158289 -26.7516 -6.69725 -1.41083 -27.4517 -6.1624 -0.9676279 -27.9289 -7.10297 -0.7146419 -28.1323 -7.56895 -1.46938 -27.8468 -6.66871 -1.79824 -28.0947 -6.69959 -2.7563 -27.2235 -6.26286 -2.91482 -26.8746 -7.15835 -3.12634 -26.0425 -7.24218 -3.69557 -26.1472 -6.74923 -4.51859 -26.0954 -6.22472 -5.34343 -25.3895 -5.5432 -4.90346 -24.6543 -4.81782 -4.98752 -24.2901 -4.70177 -4.05983 -24.6837 -3.82935 -3.82615 -25.6016 -3.48303 -3.53388 -25.0594 -2.70644 -3.09642 -24.7134 -1.96145 -2.7228 -24.7817 -2.66865 -1.98985 -24.5285 -1.6685 -1.83998 -24.6411 -0.6691721 -1.99527 -24.657 0.2563699 -2.33502 -23.792 -0.1863201 -2.15793 -23.6631 0.7617449 -2.48527 -23.393 -0.01082957 -3.06198 -22.3877 -0.2866181 -3.01994 -21.4797 -0.5305481 -3.25696 -21.6211 -0.1646271 -4.18978 -21.5455 -0.7555601 -5.01006 -21.7472 -1.75674 -5.155 -20.8955 -2.23818 -4.89781 -20.2315 -2.60419 -4.13322 -20.0959 -1.99518 -3.34606 -19.2674 -1.99787 -3.90795 -18.4911 -2.08374 -3.25869 -18.041 -2.45582 -4.01131 -18.6081 -2.31234 -4.74721 -18.957 -2.0569 -5.59225 -19.6966 -2.39009 -6.16052 -20.3034 -1.84614 -6.70041 -21.0889 -2.49747 -6.71425 -21.1995 -3.14856 -7.52388 -21.8802 -3.53745 -6.92579 -21.1251 -3.9284 -6.51005 -21.429 -4.7645 -6.09475 -20.4397 -5.05995 -6.38966 -20.8551 -5.99014 -6.57822 -21.759 -6.27665 -6.97959 -22.3508 -7.04059 -6.61973 -21.417 -7.48185 -6.82725 -21.3164 -8.42094 -6.8234 -21.3011 -8.95611 -7.67155 -21.8814 -8.30552 -8.01003 -22.7625 -7.97588 -7.67194 -22.9353 -7.4974 -8.49718 -22.4819 -8.12795 -9.13068 -23.3765 -8.60646 -9.26891 -23.479 -8.69273 -8.30887 -23.544 -9.32247 -7.45877 -23.428 -9.42892 -6.48115 -23.0874 -10.3439 -6.65846 -22.9987 -11.1129 -7.37403 -22.9768 -10.2864 -7.81775 -22.1775 -10.317 -8.37624 -22.2652 -9.52933 -9.02032 -21.7135 -9.68697 -9.81553 -20.7304 -9.48614 -9.84884 -19.7573 -9.37231 -9.8692 -18.796 -9.28359 -9.9117 -18.9861 -10.2115 -9.68353 -19.7753 -10.4255 -9.08492 -20.5701 -10.7339 -9.63454 -20.2053 -10.3334 -10.39 -19.3352 -10.8553 -10.6687 -18.7666 -11.0881 -11.5216 -18.3921 -10.25 -11.9594 -18.3739 -9.22883 -11.786 -17.7957 -9.1544 -10.9236 -17.6421 -8.20032 -10.6845 -17.3023 -8.74722 -9.88118 -18.1306 -8.85584 -9.29409 -18.5576 -9.16487 -8.4177 -17.6614 -8.78173 -8.29974 -16.8646 -8.16066 -8.44632 -15.8106 -8.14961 -8.47741 -14.9974 -8.25591 -9.076 -14.4029 -7.54262 -8.6765 -13.7685 -7.00973 -8.07132 -13.1662 -6.16968 -8.14931 -14.1549 -5.98558 -8.15327 -14.8697 -5.34745 -8.34599 -15.7605 -5.38786 -8.88319 -16.318 -5.10461 -8.16469 -15.7286 -5.65552 -7.58069 -16.3998 -6.28118 -7.80955 -17.1394 -7.00076 -7.87616 -17.9579 -7.48586 -7.54744 -18.4704 -6.5651 -7.77456 -18.3785 -6.58857 -8.76891 -18.2207 -6.89925 -9.6292 -17.9063 -7.13457 -10.5099 -17.1472 -7.5748 -10.0168 -16.8444 -6.96938 -10.7676 -16.6841 -7.93569 -11.2557 -15.9679 -7.4911 -10.7023 -15.6153 -8.17576 -11.36 -14.8939 -8.68783 -10.9075 -14.4088 -9.45212 -11.3885 -14.2227 -10.1108 -10.6925 -15.0685 -9.82006 -10.3297 -14.9774 -9.97402 -9.35027 -14.6915 -10.1326 -8.43559 -13.8304 -10.6282 -8.13017 -13.5442 -10.5907 -7.19171 -13.8728 -9.63076 -6.90914 -14.7125 -10.1243 -7.06792 -15.5954 -10.418 -7.45982 -16.3818 -9.76858 -7.46094 -15.8545 -9.79423 -6.60187 -15.7608 -9.25593 -5.75154 -16.0868 -8.49331 -5.30743 -16.1881 -7.46885 -5.35172 -16.9781 -8.01292 -5.14853 -16.7097 -7.13513 -4.68151 -16.5169 -6.43491 -3.98346 -17.3276 -5.92246 -4.20739 -18.1009 -6.22905 -3.64878 -18.6325 -6.84135 -4.17957 -18.6742 -7.82905 -4.0292 -17.7927 -8.04724 -3.56568 -18.0658 -7.46911 -2.83945 -18.9274 -6.91294 -2.60851 -18.7833 -7.6081 -1.90326 -18.5111 -8.23448 -1.14669 -18.9656 -8.24829 -0.2553509 -19.5093 -7.83134 0.4925901 -18.8313 -7.09243 0.5159011 -18.2227 -7.73146 0.6578981 -17.8239 -7.39928 1.51386 -18.6492 -7.92326 1.70251 -18.8199 -7.13032 2.28827 -19.1119 -6.74411 3.09778 -18.1124 -6.98182 3.21772 -18.093 -6.53972 4.07611 -17.8826 -5.55152 3.95393 -17.8578 -4.95806 4.69764 -17.7033 -4.1437 5.36405 -18.3869 -4.30892 6.06878 -19.0243 -3.48429 5.91544 -19.1784 -3.78783 4.95218 -18.6214 -3.77572 4.1725 -18.5924 -3.50396 3.1631 -19.3957 -4.05893 3.48256 -19.4797 -5.02794 3.39611 -19.4837 -5.42554 4.26888 -20.1759 -5.99255 4.72308 -19.6309 -5.34667 5.28917 -20.1929 -5.35215 6.14265 -19.2411 -5.30114 6.28298 -18.5848 -5.96902 6.86338 -18.7682 -6.91889 7.12674 -18.4297 -7.48482 6.35488 -17.4872 -7.93388 6.54116 -18.1375 -8.58743 5.98143 -18.938 -8.91742 6.46279 -19.4228 -9.79183 6.37346 -20.1544 -9.40485 6.91646 -19.7492 -8.5227 7.24438 -19.2252 -7.76647 7.69298 -19.5487 -6.84756 7.97032 -20.1464 -6.20261 7.48492 -21.0282 -6.8377 7.42242 -20.358 -7.21855 6.74877 -20.9892 -7.56282 6.06395 -21.1337 -8.05036 6.94745 -21.0823 -9.04436 6.85972 -21.1518 -9.89983 6.33971 -21.1151 -10.8283 6.66858 -20.5764 -11.0639 5.88796 -19.8294 -11.7305 5.81048 -19.0415 -11.8997 6.39853 -18.7603 -11.5521 5.49658 -18.0694 -12.0078 6.16271 -17.207 -12.1312 6.59847 -16.4614 -12.679 6.20835 -17.3544 -12.9821 5.82982 -17.5822 -13.8648 6.26362 -17.5711 -14.6216 5.70605 -17.5209 -15.224 6.48643 -17.8516 -15.2688 7.44001 -17.2653 -14.4567 7.34538 -16.5432 -13.7846 7.14224 -15.9017 -13.5177 6.41324 -15.4928 -13.3811 5.5374 -14.6698 -13.1157 5.93551 -13.9372 -12.3689 6.02749 -14.1677 -12.2197 5.08345 -14.7104 -11.509 5.6502 -14.6878 -10.7714 4.97807 -14.1547 -10.0261 5.04875 -14.8651 -9.86271 5.7042 -14.0632 -9.34538 6.09293 -14.3729 -10.021 6.78057 -15.1096 -9.99884 7.37646 -15.6746 -10.6568 7.02249 -15.9279 -10.6059 6.06132 -16.4079 -11.4074 5.76273 -16.2654 -10.8469 4.94958 -16.1915 -11.704 4.31425 -16.599 -12.5706 4.51392 -16.8274 -12.1792 3.61445 -15.9975 -12.7584 3.60671 -16.0301 -11.8758 3.07606 -15.6317 -11.8692 2.22853 -16.1856 -12.6577 1.93717 -15.796 -13.3021 1.19873 -15.3748 -13.706 2.02798 -14.4974 -13.4243 2.37818 -14.4269 -13.4892 1.36785 -13.6496 -14.1375 1.36854 -14.0615 -15.013 1.29953 -14.1317 -15.4005 0.3620601 -13.5855 -14.7535 -0.2217859 -13.6058 -13.7922 -0.1469439 -14.0415 -12.8525 -0.01262228 -13.2101 -12.3484 -0.1425779 -12.6013 -12.8521 0.5020671 -12.0452 -12.1303 0.1183821 -11.4829 -12.8778 0.4062601 -11.0044 -13.3143 1.17346 -10.3201 -13.7169 0.5586821 -10.547 -14.246 1.39172 -11.2095 -13.8894 2.0453 -11.9746 -13.313 2.27174 -12.0371 -13.0787 3.26039 -11.7533 -13.899 3.55016 -11.8535 -14.8504 3.44028 -11.9905 -14.7594 2.42351 -11.8866 -15.3083 1.54132 -12.2134 -15.0748 0.6195121 -11.2819 -14.8978 0.1642661 -12.0992 -15.1222 -0.4202699 -12.6321 -14.431 -0.9589949 -12.9544 -13.5229 -1.01692 -13.2658 -12.6284 -1.41594 -12.3869 -12.2775 -1.64752 -12.1595 -12.9521 -2.31651 -11.3085 -13.2876 -2.71296 -10.9376 -12.2956 -2.71275 -10.1703 -12.4505 -3.273 -10.3531 -13.3887 -3.66699 -9.55004 -13.0143 -4.16153 -9.37126 -12.613 -5.13707 -8.6012 -12.7021 -4.48669 -8.33501 -12.2441 -5.30837 -8.37652 -12.6021 -6.24236 -7.4953 -12.3575 -6.64132 -6.55296 -12.8129 -6.71304 -5.5858 -13.0912 -6.95755 -5.23333 -13.2836 -7.86611 -5.56932 -12.512 -8.40397 -5.73283 -11.9641 -9.24702 -4.97546 -11.5979 -9.70485 -4.17229 -11.1222 -9.34746 -4.51117 -10.8005 -8.42358 -5.08643 -10.2976 -7.81421 -4.80887 -11.0737 -7.22259 -5.80377 -11.1639 -7.36302 -6.65575 -11.512 -7.89543 -7.03968 -11.9291 -8.7375 -7.23371 -10.9511 -8.84002 -7.09943 -10.7708 -9.77572 -6.88196 -10.9962 -10.7237 -6.22254 -11.3629 -11.366 -5.67575 -10.906 -12.0324 -4.95089 -11.1826 -12.6584 -5.41955 -11.7045 -13.3724 -6.12384 -10.9987 -13.652 -5.98712 -10.396 -14.4148 -5.38659 -9.80669 -13.7759 -5.83754 -8.92129 -13.7728 -5.18476 -8.13768 -13.9299 -4.97499 -7.37939 -14.4223 -5.79436 -7.0227 -14.813 -6.09834 -7.79915 -14.3077 -6.57475 -8.38309 -14.9322 -6.83516 -8.26762 -15.8374 -6.61906 -9.23111 -15.543 -7.48016 -9.3018 -16.111 -8.10643 -9.66531 -16.7786 -8.60613 -9.92333 -17.6252 -7.84103 -9.72727 -18.3496 -7.33405 -10.4729 -18.8041 -7.54725 -10.9532 -19.6003 -7.04986 -11.7437 -20.1213 -7.73455 -12.3337 -20.4323 -7.95764 -12.7284 -19.5205 -8.84435 -12.7147 -20.0628 -9.60785 -13.2988 -20.1347 -9.80091 -13.8707 -20.9562 -9.40392 -13.1884 -21.5837 -9.64996 -12.5743 -22.3183 -10.1421 -11.7231 -22.5319 -10.5058 -12.3583 -23.1517 -10.3697 -13.2926 -22.6734 -10.3616 -13.9984 -23.4214 -10.0747 -14.5101 -22.6865 -10.4569 -15.376 -22.9754 -9.53122 -15.809 -23.1885 -9.31837 -16.5941 -22.6557 -8.46959 -16.224 -22.2594 -8.81906 -17.1011 -21.7078 -9.01358 -18.012 -22.0989 -8.24614 -17.9071 -21.4255 -8.78097 -18.7071 -21.1784 -8.18534 -19.3222 -20.6674 -8.80573 -19.4787 -19.9349 -7.92026 -19.964 -19.7659 -7.79673 -19.7267 -18.779 -7.22566 -19.7185 -17.9542 -7.54123 -18.8415 -17.5885 -7.65734 -18.1262 -16.9742 -7.38109 -18.5117 -16.1479 -8.15947 -18.1488 -15.7146 -8.09008 -17.1081 -15.4812 -8.81774 -17.5079 -14.9385 -8.37789 -17.2979 -14.1106 -8.25851 -18.1868 -13.6353 -8.32404 -18.5571 -12.6749 -9.27336 -18.472 -12.314 -9.43369 -19.4562 -12.3271 -8.60496 -19.9436 -12.4283 -8.44409 -20.1602 -11.4894 -9.34734 -20.3854 -11.1772 -10.2346 -20.9361 -11.3982 -10.0405 -21.6829 -11.978 -10.476 -22.6051 -12.3903 -9.76415 -22.0923 -12.9468 -9.15731 -22.8901 -12.8443 -8.49264 -23.1834 -12.1936 -7.99539 -23.0665 -11.3222 -7.58788 -23.6023 -10.6029 -6.69184 -23.6452 -11.046 -6.1688 -23.1681 -10.3445 -5.43497 -22.6592 -10.7588 -5.93334 -21.7625 -10.8329 -5.21747 -21.0562 -10.7185 -5.52593 -20.1326 -10.6937 -4.84134 -19.6647 -10.0695 -4.77899 -20.2433 -9.24482 -5.70293 -20.0972 -8.96647 -6.56166 -20.1493 -8.53731 -6.05573 -20.3935 -7.72566 -6.25481 -21.0444 -6.98909 -5.2718 -20.9297 -6.85422 -5.72649 -20.059 -6.56862 -6.15054 -19.1535 -6.5145 -5.21791 -19.0824 -6.17143 -5.11878 -18.9327 -7.13758 -4.38463 -18.4943 -6.6736 -4.55585 -17.7882 -7.36224 -4.33931 -18.5378 -7.9703 -3.51437 -18.1766 -8.38461 -3.31573 -17.1623 -8.5042 -2.64705 -16.5191 -8.07485 -2.09744 -16.0726 -7.45535 -1.49062 -16.6522 -8.03906 -1.23387 -17.3328 -8.73925 -0.30346 -17.6416 -8.7533 -0.630839 -17.5357 -7.83265 -0.210842 -16.8549 -7.28446 --0.765609 -17.266 -7.33179 --1.53015 -16.916 -7.9341 --2.29494 -17.4418 -8.33827 --1.94944 -17.1984 -9.2451 --1.22487 -17.5755 -8.78027 --0.714598 -17.7171 -9.60344 -0.06488177 -17.3654 -10.2273 -0.525294 -18.2407 -10.3922 -1.13476 -18.5559 -9.65827 -1.54671 -18.7541 -10.4597 -2.16486 -19.4978 -10.8324 -1.69621 -20.2077 -11.4016 -1.91181 -20.2654 -12.4186 -1.409 -19.7684 -13.1023 -1.54617 -20.7256 -13.4249 -2.34039 -20.8288 -14.0463 -3.02103 -20.6838 -14.7256 -2.37203 -21.1984 -15.4201 -2.14142 -20.9476 -16.3499 -1.10596 -21.078 -16.4609 -1.20952 -21.3057 -17.4668 -1.81886 -21.2546 -18.2423 -1.70381 -22.126 -17.8731 -2.64485 -21.9541 -17.8906 -3.0109 -22.71 -18.4294 -2.79627 -23.6582 -18.1087 -1.98309 -23.9377 -18.581 -1.0055 -23.9426 -18.6433 -1.15869 -23.558 -17.7189 -1.33041 -23.2878 -16.8962 -0.365032 -23.0308 -17.0969 --0.32087 -23.6106 -16.6645 --0.261421 -24.5238 -16.7546 --0.965106 -24.8404 -16.0651 --0.541065 -25.7111 -16.2759 --0.13045 -26.4429 -16.9291 -0.452407 -25.9393 -17.5352 -1.12468 -26.6343 -17.2503 -1.87334 -27.1562 -16.8338 -2.84869 -27.4653 -16.6884 -3.07772 -26.4928 -16.3248 -2.9076 -26.7115 -15.3852 -3.42252 -27.4111 -14.9066 -3.71078 -26.5849 -14.5453 -4.61808 -25.9529 -14.4735 -4.71975 -25.0222 -14.269 -5.18331 -24.3615 -13.6798 -4.54223 -23.7079 -14.0882 -3.85702 -23.5658 -13.3038 -4.60859 -23.0586 -13.0079 -4.24686 -22.321 -13.5225 -3.6305 -22.0557 -12.7291 -3.67121 -21.6047 -11.8541 -3.57334 -22.4138 -11.3345 -4.3978 -22.0328 -10.8776 -3.4967 -21.8318 -10.4978 -2.65757 -21.6443 -9.99944 -2.49867 -20.6314 -10.0876 -1.56033 -20.6741 -10.5921 -1.30445 -21.674 -10.5731 -0.699086 -21.0486 -10.0437 -0.09555337 -21.7721 -10.3895 --0.67992 -21.2678 -10.1384 --0.202553 -20.7224 -9.41979 --0.311098 -19.9992 -10.0689 --1.27705 -19.8724 -9.72904 --1.9763 -20.58 -9.45762 --2.82533 -21.0768 -9.558 --3.60508 -21.3714 -10.0813 --3.53135 -22.1902 -10.74 --2.59959 -21.9488 -10.3021 --2.67019 -21.1641 -10.8356 --2.51565 -20.5099 -11.5707 --1.81123 -20.8977 -12.2278 --1.44584 -21.3162 -13.0275 --0.73851 -21.579 -13.8188 -0.236861 -21.3814 -13.4472 --0.09628743 -20.4786 -13.4706 --0.887608 -19.9084 -13.3225 --0.579713 -19.1058 -12.8048 --0.06776103 -18.3438 -12.6442 --0.07017153 -17.3949 -12.881 -0.435471 -16.763 -12.3504 --0.426818 -16.5531 -11.9151 --0.870841 -15.7697 -11.509 --1.55085 -16.3677 -12.0503 --1.27065 -16.9211 -11.2321 --1.18798 -17.8167 -10.8812 --1.11851 -18.8133 -10.6261 --1.81577 -19.3954 -11.0657 --2.76171 -19.3865 -10.6881 --2.67028 -18.6328 -10.0883 --3.21577 -17.9983 -10.5421 --2.72929 -17.0884 -10.6989 --2.06918 -16.3772 -10.5869 --2.41188 -15.428 -10.9257 --2.61337 -14.6895 -11.5954 --3.37941 -14.9578 -12.1664 --3.499 -14.2555 -12.8225 --2.62909 -13.8393 -12.5668 --2.05287 -13.1233 -12.0971 --1.70181 -13.7434 -12.7353 --2.10006 -13.8884 -13.6604 --1.22756 -13.5752 -13.914 --1.10603 -13.6872 -14.9312 --1.21701 -14.0955 -15.8314 --0.855184 -14.9099 -15.4374 --0.418993 -15.2425 -14.6199 --0.421346 -14.5223 -13.9643 -0.0001792789 -13.7874 -13.3506 --0.03544683 -13.7805 -12.3673 -0.784476 -13.2783 -12.6815 -0.617006 -12.3794 -13.1352 --0.107018 -12.766 -12.5574 -0.395121 -12.239 -11.7953 -0.969215 -11.4478 -11.6446 -1.80403 -11.269 -12.014 -2.13606 -10.6996 -11.3237 -2.62238 -10.4303 -10.4696 -3.62027 -10.7194 -10.4867 -3.89445 -9.78872 -10.2689 -4.19952 -9.1349 -9.58573 -4.04027 -8.1288 -9.51668 -4.27428 -7.20865 -9.13025 -4.84118 -7.94261 -8.82737 -5.18071 -8.20168 -9.67821 -5.29692 -7.8281 -10.5448 -4.73542 -7.04117 -10.63 -5.4986 -6.57264 -10.1909 -5.7427 -6.92387 -9.31386 -6.6317 -7.31008 -9.57501 -7.32351 -6.76058 -9.03518 -7.35366 -5.80094 -8.76102 -7.51738 -5.74687 -7.80811 -7.25195 -6.72952 -7.75134 -6.95933 -7.59133 -8.08346 -6.38235 -7.37818 -7.2558 -5.44709 -7.17467 -7.47445 -5.80451 -6.54991 -8.16074 -5.90815 -5.96432 -8.97354 -5.60246 -5.18853 -8.42283 -4.6496 -5.12385 -8.59673 -5.18904 -4.2202 -8.63952 -5.62873 -3.26535 -8.56635 -4.62946 -3.09886 -8.58138 -4.14555 -3.37981 -9.37884 -4.52177 -3.9066 -10.0376 -3.77177 -4.48777 -9.69233 -3.48214 -5.44408 -10.018 -3.06511 -6.23814 -10.3596 -2.23593 -6.64603 -10.8246 -2.11271 -5.93336 -10.1643 -2.17686 -5.59376 -9.22687 -2.50086 -5.17389 -8.30703 -2.89124 -4.74398 -7.49698 -1.96821 -4.3552 -7.67211 -1.36323 -3.82094 -7.12431 -0.839738 -4.22401 -7.85054 --0.07656933 -4.43257 -8.04143 --0.591147 -4.26526 -8.90786 --0.591387 -3.52462 -9.5631 --1.45232 -3.7407 -9.91939 --1.59714 -4.69768 -10.0706 --1.37398 -5.45543 -9.54875 --0.570133 -5.85085 -9.09413 -0.429701 -5.97091 -9.17332 -1.00349 -5.37312 -9.67299 -1.18624 -4.40109 -9.90642 -1.97619 -3.87881 -9.57551 -1.49755 -2.96554 -9.51512 -0.670516 -2.52128 -9.83319 --0.277879 -2.26621 -9.63094 --0.981942 -1.53599 -9.5279 --0.612929 -0.6368001 -9.17189 --1.52626 -0.8659761 -8.86652 --2.57513 -0.8634281 -8.66677 --3.5389 -1.3613 -8.72864 --3.89156 -0.4996101 -8.57846 --3.44795 -0.03886937 -9.33565 --4.45175 0.03300163 -9.40652 --4.93609 0.8587609 -9.58454 --4.35682 0.8517059 -10.4249 --4.91839 0.1780219 -10.9585 --5.09428 0.9554969 -11.5736 --5.06958 1.63067 -12.2724 --5.61948 2.14972 -12.9432 --5.85327 2.75647 -12.2086 --5.48024 2.26439 -11.4456 --5.87602 3.09043 -10.9578 --6.52851 2.38961 -10.7783 --7.33528 2.59017 -11.2935 --7.91268 2.94337 -11.9365 --8.49477 2.50883 -12.604 --8.67009 1.73665 -13.2079 --8.76781 2.5201 -13.856 --8.72685 3.51251 -13.8082 --8.19841 4.38405 -13.8613 --8.18502 5.35668 -13.7548 --8.22738 6.23308 -14.2158 --8.61706 6.93495 -13.5972 --9.41944 7.50613 -13.7865 --9.86154 8.21908 -13.2261 --9.4693 8.90952 -13.8185 --8.53638 8.53803 -13.973 --8.02549 8.24011 -14.8875 --7.52903 8.42414 -15.7236 --8.16713 7.99571 -16.4205 --8.34328 6.99606 -16.4318 --7.59078 6.33473 -16.1529 --6.69203 6.47663 -15.7603 --6.59963 5.48516 -15.9628 --5.56738 5.43077 -15.8377 --4.73028 5.00961 -16.2535 --4.64951 4.79093 -15.2966 --4.03222 4.78332 -14.5027 --4.389 3.87693 -14.6961 --4.04127 3.0377 -14.9142 --3.21353 3.49836 -14.8334 --3.25573 2.92056 -15.6808 --2.64308 2.15048 -15.3501 --2.66563 1.14518 -15.4462 --2.88498 0.2590269 -15.7411 --3.33001 -0.4968361 -15.2667 --3.28519 -1.37007 -14.827 --3.31891 -1.31571 -15.8429 --3.08824 -1.7828 -16.6784 --4.08998 -1.69908 -16.7099 --4.5947 -0.8988301 -16.3526 --5.33281 -0.6653921 -16.9479 --5.28396 0.2840479 -17.139 --4.41405 0.2182769 -17.5638 --3.93527 -0.03800857 -18.4536 --3.13385 0.03247733 -17.9478 --3.08053 0.8461409 -18.4722 --2.89623 0.2154179 -19.2318 --3.43449 0.7468309 -19.8631 --4.17189 1.29877 -19.4631 --5.0241 1.01476 -19.0021 --5.21532 0.04330783 -18.9935 --5.23878 -0.02761457 -19.969 --5.82189 -0.6903471 -19.4982 --5.23445 -1.20978 -20.1803 --4.4694 -1.42132 -19.5122 --3.84957 -1.91205 -18.9204 --4.2518 -2.80902 -18.5978 --4.36849 -2.56776 -17.5937 --3.59843 -2.96523 -17.0867 --3.48938 -3.87131 -16.5303 --4.44361 -3.61948 -16.1718 --4.6991 -3.18533 -15.3519 --3.83822 -3.13673 -15.7049 --3.68376 -2.60623 -14.8079 --3.76689 -3.00443 -13.9125 --3.19118 -2.89826 -13.1088 --3.12892 -2.10077 -13.6839 --2.32274 -2.12277 -13.0078 --1.85964 -1.80365 -12.1678 --0.916772 -2.0697 -12.3468 --0.971444 -2.80952 -11.6705 --0.912032 -3.56639 -12.3072 --1.31291 -4.28642 -12.7692 --0.869967 -3.68049 -13.3329 --0.280933 -3.04328 -12.8938 -0.145615 -2.44028 -13.5893 -0.914475 -2.88547 -13.2336 -1.07139 -3.37413 -12.3384 -1.19318 -4.0603 -13.133 -2.03399 -4.46283 -13.5078 -2.63954 -4.68778 -14.1846 -1.7572 -4.87093 -14.656 -2.47576 -5.56088 -14.7849 -1.78657 -6.13526 -15.1822 -1.10469 -6.0257 -14.4925 -0.174578 -6.07243 -14.8754 -0.391988 -6.50658 -15.7378 --0.508114 -6.12165 -15.6432 -0.08153147 -5.63032 -16.2813 -0.220503 -5.28233 -15.3468 -0.03570347 -4.43878 -15.965 --0.104011 -4.43937 -16.9176 --0.641451 -4.34454 -17.7144 --1.42095 -3.93801 -18.154 --2.01159 -4.10451 -18.9461 --3.02921 -4.00917 -18.6123 --3.96391 -4.25978 -18.5035 --3.94214 -5.18315 -18.9722 --3.18083 -5.75725 -18.5155 --3.08104 -6.32807 -19.2923 --3.88924 -6.69755 -19.7769 --4.55959 -6.12842 -20.238 --4.89227 -5.29005 -20.7251 --5.82209 -5.50769 -20.3273 --6.17876 -4.49091 -20.3777 --6.98131 -3.9316 -20.5103 --6.94715 -3.12982 -19.8744 --7.65128 -2.77609 -19.2852 --7.89686 -1.8012 -19.0601 --6.86182 -1.86893 -19.0121 --6.10463 -1.78044 -18.3386 --6.36025 -2.80364 -18.1595 --6.69031 -3.37851 -17.3864 --5.9277 -3.98178 -17.7605 --5.71752 -3.50243 -16.9172 --5.53959 -4.42427 -16.4898 --4.9998 -4.91281 -15.8093 --5.88797 -5.25496 -15.5376 --5.17761 -5.43359 -14.8921 --4.4915 -5.41954 -14.1445 --4.15635 -5.47712 -15.079 --3.49325 -6.18058 -14.8004 --2.94532 -6.99019 -14.7242 --3.55593 -7.6204 -15.1602 --4.52074 -7.37278 -14.9695 --5.21687 -6.84787 -15.4385 --5.66519 -7.0381 -16.2502 --5.20698 -7.23071 -17.1713 --5.74133 -8.10952 -17.0496 --5.80442 -9.0973 -16.8729 --4.80255 -9.34265 -16.8055 --4.23824 -8.77637 -16.2485 --3.31661 -8.86548 -16.4986 --2.86784 -9.66271 -16.0148 --3.2209 -9.9424 -15.1731 --2.49329 -10.5103 -15.559 --1.59888 -10.0989 -15.5328 --0.712121 -10.5507 -15.7875 -0.03980327 -10.125 -16.3106 --0.39369 -9.8364 -17.1862 --0.320843 -10.6806 -17.7471 -0.553461 -11.2237 -17.4677 -0.393891 -11.4995 -16.4665 -0.965483 -11.3561 -15.6548 -1.09134 -12.2893 -15.1868 -0.522622 -12.5079 -14.3833 -0.17577 -11.8475 -15.084 -0.187091 -11.3937 -14.1999 --0.141519 -10.4381 -13.9956 -0.425746 -9.6049 -14.02 --0.237295 -8.97989 -13.5929 --0.847615 -8.20453 -13.7356 -0.03942217 -8.06333 -13.1925 --0.488034 -8.59983 -12.513 --0.812392 -9.01112 -11.7416 -0.05931477 -9.26492 -12.0287 -0.515404 -10.111 -12.0801 -0.5601 -9.74446 -11.224 --0.389113 -9.97651 -10.9753 -0.312737 -10.5257 -10.4426 -0.1831 -11.4647 -10.4448 -0.529094 -11.8167 -9.52893 -0.584328 -12.677 -10.0379 -1.34095 -12.5275 -10.6526 -2.12428 -13.1564 -10.7294 -2.34751 -14.1728 -10.9 -2.93189 -14.2253 -10.078 -3.42288 -13.4026 -9.7333 -4.43321 -13.2752 -9.49206 -4.37623 -13.3654 -10.4547 -3.70224 -13.1962 -11.1596 -4.34965 -13.842 -11.486 -5.2831 -14.1724 -11.5148 -5.55035 -14.9211 -12.1126 -4.6832 -15.4124 -12.3779 -4.34466 -14.5424 -12.711 -5.27795 -14.2931 -13.0261 -6.13573 -14.8011 -13.1491 -5.75136 -15.7596 -13.3706 -6.156 -16.4616 -12.7982 -6.11715 -17.3523 -12.385 -5.18196 -17.4978 -12.8892 -4.60885 -17.2212 -12.05 -3.85863 -16.7845 -11.5044 -3.68928 -16.5792 -12.4595 -3.46068 -17.5322 -12.8097 -2.95626 -18.246 -13.2383 -2.60664 -18.4075 -12.3147 -3.41465 -17.915 -11.9992 -2.43356 -17.7126 -11.7113 -1.75261 -17.0377 -11.6321 -1.05633 -16.3669 -11.424 -1.03603 -15.7975 -12.2832 -0.391981 -15.8443 -13.0295 -0.998052 -15.538 -13.8235 -1.304 -14.6266 -13.5697 -1.77931 -14.1385 -14.3655 -2.69796 -13.6797 -14.0684 -3.10556 -13.8763 -13.1216 -2.40889 -14.3343 -12.5379 -2.94881 -15.1419 -12.7965 -3.0579 -14.886 -11.8511 -2.71489 -15.6283 -11.3238 -2.51431 -16.1888 -10.4675 -2.00007 -15.3786 -10.1703 -1.96321 -14.678 -9.38318 -2.32467 -15.5381 -8.99671 -3.20075 -15.2126 -8.53457 -3.25067 -14.5382 -7.80628 -3.87748 -13.8694 -8.13017 -4.68305 -13.9065 -8.65782 -4.72087 -14.5395 -9.48952 -4.15216 -15.2782 -9.74921 -4.02083 -15.8004 -10.6065 -4.56679 -16.1884 -9.93498 -5.56624 -15.9277 -10.0405 -6.47393 -16.2625 -10.3235 -6.80235 -15.4439 -10.8171 -7.76964 -15.6897 -10.883 -8.27704 -14.8853 -10.4985 -8.86731 -14.3808 -9.92948 -9.87148 -14.293 -9.95183 -10.1524 -15.2727 -9.96079 -9.47708 -15.0865 -9.27986 -9.19798 -15.9588 -9.51214 -9.69013 -16.8098 -9.60213 -9.06761 -16.7727 -10.4252 -9.04486 -17.4539 -11.1215 -8.4801 -18.2262 -10.7955 -7.96671 -18.6462 -10.0317 -7.24417 -19.0736 -10.6924 -6.78412 -18.2643 -10.1923 -6.76373 -17.9372 -9.29114 -6.22469 -18.7284 -8.95612 -5.6394 -18.8284 -9.78786 -5.06021 -18.6246 -10.5643 -5.91596 -18.2086 -10.9006 -6.18851 -18.7226 -11.6609 -6.19306 -18.5577 -12.657 -6.18389 -19.1203 -13.5055 -6.95613 -19.7675 -13.4195 -6.6544 -19.7073 -12.458 -6.88927 -20.4801 -11.8838 -5.94273 -20.7176 -11.7871 -6.34081 -21.5896 -11.8257 -6.54438 -22.484 -12.0814 -7.3426 -21.9832 -12.2579 -7.72758 -21.7179 -13.1633 -8.64979 -21.5181 -13.475 -8.88078 -21.2746 -14.4486 -8.28622 -20.6415 -14.8601 -8.90286 -20.2846 -15.5776 -9.65783 -19.8036 -15.162 -10.2797 -20.5456 -14.7563 -11.0429 -20.7954 -14.1494 -11.4576 -21.2642 -13.3737 -11.7094 -21.5285 -12.4031 -11.4632 -21.9222 -11.4787 -11.2936 -21.9814 -10.5213 -11.8393 -22.2298 -9.66964 -12.7781 -22.5066 -9.65568 -12.3175 -23.273 -9.21618 -12.9336 -23.4435 -9.97529 -12.8517 -24.044 -10.7716 -13.752 -24.4493 -11.0761 -14.6586 -24.1736 -10.7948 -15.5674 -24.294 -11.0739 -15.6388 -24.4007 -12.0548 -16.3132 -23.8238 -11.8365 -16.6287 -22.9376 -12.0741 -16.5191 -22.536 -12.9881 -17.0353 -22.66 -13.8191 -17.7648 -22.0329 -13.4064 -18.7153 -22.24 -13.0745 -19.4052 -22.4632 -12.3556 -20.2186 -22.07 -12.747 -20.4088 -22.9838 -12.4087 -19.8052 -23.7186 -12.1429 -19.5685 -24.5197 -11.6114 -19.2494 -24.6848 -12.5419 -19.1164 -25.292 -13.3277 -19.8687 -25.4528 -13.9627 -20.7066 -25.4279 -14.5686 -21.5702 -25.8878 -14.5632 -21.2801 -25.6249 -13.5626 -20.8022 -26.2369 -12.8761 -19.8388 -26.0473 -13.1043 -19.5664 -26.8974 -12.6523 -18.9252 -27.332 -12.0953 -17.9957 -27.3829 -11.7841 -17.7926 -26.6807 -11.127 -17.1594 -26.357 -10.4534 -17.2826 -25.3684 -10.6811 -16.5226 -25.1001 -9.97244 -15.8778 -24.6599 -9.33559 -16.5834 -24.9422 -8.73405 -16.5817 -25.4004 -7.8214 -16.1121 -26.1859 -7.4172 -15.4392 -26.554 -7.99476 -15.5544 -25.7937 -8.64458 -14.5406 -25.8217 -8.68814 -14.0847 -25.5337 -7.82675 -13.1802 -25.2551 -8.19828 -12.8877 -24.9386 -9.13251 -13.9051 -24.7221 -9.05095 -13.9 -23.808 -8.6207 -14.2277 -24.0519 -7.70101 -14.2946 -23.3672 -6.97663 -14.2628 -23.3036 -5.97716 -14.0549 -22.5962 -5.21939 -13.9137 -22.0971 -6.08157 -13.1763 -21.6851 -6.60879 -13.1385 -20.6796 -6.55635 -12.7206 -20.5946 -7.39214 -12.2172 -21.4577 -7.43412 -12.7135 -22.372 -7.49352 -11.9784 -22.7894 -6.94834 -12.0051 -23.7408 -6.73848 -12.2223 -23.6557 -5.76564 -12.5236 -24.648 -5.8792 -12.263 -24.9119 -6.78395 -11.4867 -25.3055 -7.37392 -11.1775 -25.0846 -8.22175 -10.9894 -25.8074 -8.86226 -10.6162 -26.6485 -9.24989 -11.113 -27.4771 -9.59643 -10.2868 -27.9635 -9.29813 -9.60344 -27.5614 -9.86664 -9.55986 -27.2711 -8.94078 -9.80876 -27.5733 -8.0112 -9.41101 -26.8805 -7.41008 -9.41476 -25.9567 -7.64705 -9.11665 -25.3407 -8.39852 -9.30892 -25.66 -9.3589 -9.60851 -25.7372 -10.2836 -8.77694 -25.7761 -10.8226 -8.84179 -26.6426 -10.1506 -8.1882 -26.6834 -10.8975 -7.84339 -27.6071 -11.2533 -7.71186 -27.6055 -10.2978 -7.65695 -28.5584 -10.0213 -7.91996 -29.5465 -10.1175 -7.86381 -30.37 -10.7396 -8.165 -30.8988 -10.0244 -9.09725 -30.7788 -9.67797 -8.80002 -30.2411 -8.83131 -7.83837 -30.0236 -8.94351 -7.61592 -29.3506 -8.20535 -7.6928 -30.2533 -7.73117 -6.67548 -30.1758 -7.69912 -6.34363 -29.7085 -6.83994 -5.65522 -29.5246 -7.67432 -5.25661 -29.1654 -8.49673 -4.46443 -28.5988 -8.78929 -3.5096 -28.3103 -8.43011 -3.76869 -27.9115 -7.54398 -3.63149 -28.9383 -7.50885 -4.02796 -28.8981 -6.57905 -4.92432 -28.6333 -6.18797 -5.64113 -28.8968 -5.5739 -6.36915 -28.2153 -5.77219 -7.29798 -28.6117 -5.93242 -7.70151 -28.2185 -6.86025 -8.14484 -28.7565 -7.62219 -9.04841 -29.099 -7.99588 -9.48672 -28.9798 -7.11109 -9.97289 -29.7794 -6.81744 -10.9246 -29.9143 -6.61733 -11.2568 -29.5245 -5.73615 -11.403 -30.2531 -5.11609 -11.4618 -30.2351 -4.09913 -11.2242 -30.0663 -3.09526 -12.2046 -30.2475 -3.28527 -12.907 -30.5902 -3.93631 -13.3958 -31.3907 -4.02337 -14.3597 -31.6156 -4.03523 -14.8197 -30.9381 -4.60053 -14.3712 -30.1062 -5.06714 -13.4094 -29.9557 -4.73803 -12.7637 -29.2421 -4.74602 -12.766 -28.3572 -5.29818 -13.231 -27.4542 -5.23953 -13.3548 -27.2142 -6.21847 -14.286 -27.1345 -6.1173 -15.1158 -27.7286 -6.24973 -16.1196 -27.387 -6.3153 -16.7875 -26.8313 -5.71037 -17.5149 -26.8623 -4.9869 -18.2138 -27.1684 -4.24455 -18.9786 -26.9281 -3.61171 -19.5364 -27.5916 -4.16937 -19.5272 -28.6047 -4.08573 -18.6081 -28.6937 -3.62426 -18.0064 -28.4764 -2.86078 -17.898 -27.4597 -2.70205 -18.2718 -27.7191 -1.79111 -18.6048 -26.9908 -1.23899 -19.1368 -27.5926 -0.6512329 -19.6292 -27.852 0.1266841 -19.4255 -27.0775 0.7358001 -18.662 -27.68 1.05424 -18.5201 -26.8433 1.5077 -18.7068 -26.1967 0.7426251 -17.8464 -26.2925 0.2626851 -17.1823 -25.7248 -0.3716839 -16.6168 -24.9153 -0.1598689 -15.714 -24.4832 -0.3398989 -15.3714 -24.2237 -1.16885 -16.2798 -24.2422 -1.53983 -16.6255 -23.4418 -1.04091 -16.2032 -22.8808 -0.3071049 -15.8735 -21.9365 -0.2154859 -16.3879 -21.8682 0.6647901 -15.4176 -22.0333 0.8626841 -15.7005 -21.866 1.73248 -15.2056 -21.2999 2.32738 -15.709 -20.4909 2.26674 -15.4341 -20.1269 1.35991 -16.3787 -20.0142 1.12809 -17.1557 -19.9289 0.5492011 -16.8223 -19.1456 -0.07034078 -16.3106 -19.9615 -0.1057729 -16.9182 -20.6163 -0.5656899 -17.8819 -20.2127 -0.6676859 -18.3094 -20.7001 -1.43526 -19.0598 -21.2604 -1.61024 -19.9341 -20.7977 -1.38767 -20.0496 -21.7267 -1.74383 -20.4112 -21.7235 -2.66829 -20.4074 -20.8383 -2.90595 -21.3149 -20.5555 -3.00917 -20.6589 -19.8675 -3.37625 -20.1202 -19.1436 -3.75942 -20.3221 -18.4394 -4.48072 -20.684 -17.5754 -4.85178 -19.992 -16.8358 -4.72561 -19.9018 -15.9895 -5.21608 -20.1818 -15.7711 -4.26425 -20.6902 -15.8375 -3.41833 -20.797 -16.6764 -2.914 -19.855 -16.7946 -2.52979 -19.1886 -16.405 -3.1841 -19.0297 -15.4702 -2.78292 -19.221 -14.4994 -2.80888 -20.0677 -14.6829 -3.34164 -20.4434 -13.7763 -3.31472 -19.4643 -13.5166 -3.51252 -19.9689 -13.091 -4.306 -19.5062 -12.1831 -4.25078 -19.4054 -11.2169 -4.07694 -18.521 -11.5859 -3.79548 -17.5204 -11.497 -3.58986 -16.7453 -12.041 -3.2692 -16.963 -11.9835 -4.23123 -16.232 -11.4548 -4.68007 -15.4853 -11.0608 -5.25157 -15.1544 -11.6203 -4.49201 -15.1607 -12.6523 -4.65381 -14.4575 -12.1165 -5.10596 -13.9346 -11.3091 -5.26186 -13.9406 -10.3486 -5.09352 -14.0782 -9.84711 -4.27158 -14.5028 -9.14227 -4.81645 -15.4028 -8.84393 -4.46428 -15.7437 -8.22856 -3.76228 -16.2977 -8.42419 -2.93673 -16.8703 -9.11301 -2.59969 -17.4306 -8.37521 -2.16893 -17.2794 -8.99849 -1.42178 -17.6817 -9.86997 -1.07829 -17.1253 -10.1741 -1.80649 -16.2918 -9.66305 -1.49629 -15.8331 -9.22854 -0.6904129 -16.5122 -9.26005 0.04958052 -16.9919 -9.28842 0.9304581 -16.6047 -9.56284 1.83414 -15.9432 -9.03894 1.39695 -15.0127 -8.7172 1.06047 -14.37 -9.40521 0.9196971 -14.3933 -10.1805 1.62098 -13.5757 -9.70357 1.45689 -13.1295 -10.3944 0.7324251 -12.8419 -10.8999 1.44937 -12.5314 -9.99872 1.74929 -12.9838 -9.56833 2.55613 -13.7611 -8.98269 2.72421 -14.7273 -9.06167 2.46491 -15.2667 -9.80436 2.92219 -15.9593 -10.2613 2.42303 -16.3613 -10.7273 3.12756 -17.0951 -10.0654 3.36779 -17.2533 -9.09275 3.42199 -16.3912 -8.62641 3.12608 -15.9359 -7.70969 2.85661 -16.0285 -7.48963 3.82953 -15.7732 -8.3272 4.39432 -14.9122 -8.2129 3.80462 -13.9094 -8.11578 3.94545 -14.1486 -7.14878 4.03354 -13.5708 -6.96263 4.80262 -12.657 -7.07286 4.33386 -13.0568 -6.81138 3.50866 -13.6094 -6.57392 2.64743 -14.404 -5.95363 2.54102 -14.8734 -6.78139 2.22327 -15.824 -6.83437 2.40864 -15.9689 -5.90597 1.87672 -16.1855 -5.15403 2.4587 -16.2174 -4.23388 2.12209 -15.6596 -4.83354 1.53394 -15.5447 -4.34127 0.6148671 -16.2415 -3.8287 0.9948481 -16.9202 -3.5497 1.7019 -16.7058 -2.76477 2.32981 -16.6894 -2.01364 3.1022 -17.3213 -2.36224 3.78576 -17.1585 -2.93672 4.57473 -16.5527 -3.54641 3.97657 -15.8186 -4.19133 4.1524 -15.4241 -4.90067 4.75395 -15.5513 -5.57249 5.48577 -16.2664 -5.87635 6.1199 -16.5205 -6.71744 5.68303 -16.2458 -7.30416 6.46043 -16.2495 -8.23721 6.80561 -15.458 -8.11072 6.20612 -14.6222 -8.30134 5.63122 -14.7214 -7.38942 5.30952 -15.0877 -6.5723 4.97579 -15.2706 -6.60862 5.96359 -14.4349 -6.16136 6.26318 -14.3309 -7.07607 6.6816 -14.4833 -6.96358 7.62252 -14.6699 -5.98365 7.43966 -13.8659 -5.4496 7.05067 -13.0685 -4.96845 6.73721 -12.5242 -5.73505 6.36928 -12.5416 -6.21641 7.24197 -11.7849 -6.49409 7.81728 -11.4194 -7.02462 8.50158 -10.8248 -7.44324 7.83712 -10.3401 -6.66868 7.74805 -10.1159 -5.86779 7.11392 -10.7147 -5.12675 7.46192 -11.0287 -4.15252 7.56511 -11.0216 -3.97969 6.51305 -11.6352 -4.2773 5.81346 -12.5318 -4.54436 5.51507 -11.8249 -4.64516 4.75901 -11.4867 -5.57747 4.64073 -10.6342 -5.98434 4.55169 -9.82691 -5.45327 4.37626 -9.041 -5.78766 3.82623 -8.72476 -6.35542 4.63176 -8.9047 -6.0651 5.60462 -8.84308 -5.3633 6.2978 -8.81132 -4.36847 6.44201 -8.96536 -3.44143 6.16416 -7.93139 -3.15943 6.10483 -7.86794 -2.15857 6.25226 -8.62642 -2.30431 6.91569 -8.97559 -1.88807 7.77051 -8.29384 -1.22598 7.49074 -8.65738 -0.4279241 7.90068 -9.57068 -0.8063301 8.16903 -9.95977 -0.02060007 8.60467 -10.4041 -0.2824111 9.46776 -10.6536 0.6637999 9.29389 -9.97894 0.5659429 9.95862 -10.3222 0.5769729 10.9034 -11.0992 1.19235 10.6187 -11.1463 1.4923 11.5416 -11.95 1.70652 12.129 -11.9449 2.36608 12.7975 -12.0355 2.85016 11.8961 -12.1777 3.85226 11.9846 -12.1054 4.48535 11.0653 -12.7474 5.08237 11.4915 -13.5574 4.92995 11.994 -14.0985 5.6395 12.3409 -14.1473 6.61355 12.4175 -13.401 6.72036 12.9749 -12.8891 6.58013 13.8204 -13.4735 7.08363 14.591 -12.7062 7.11494 15.2203 -11.8894 7.51632 15.7422 -11.0025 7.17282 15.3211 -10.379 7.43746 14.6184 -9.59187 7.77115 15.1016 -9.07786 6.90905 15.2596 -8.85384 5.96241 14.8456 -9.0945 5.75556 15.8311 -8.92938 4.76267 15.9452 -9.37119 5.05681 16.8334 -8.94796 5.80009 17.3656 -8.81688 6.17271 18.3301 -8.36434 6.50203 19.0947 -8.60132 7.4322 18.9576 -7.65389 7.41121 18.5436 -7.12774 6.48494 18.2749 -6.51674 7.19216 18.6664 -5.97775 7.7071 19.2761 -6.56894 7.74764 20.0995 -7.49853 7.90588 19.6967 -7.47489 8.88353 19.6421 -8.39118 8.71202 19.536 -8.83773 9.31008 18.7803 -9.41321 9.104 18.0055 -9.65674 8.41865 17.3364 -9.54395 7.9262 16.4554 -9.97939 7.03988 16.6675 -10.9436 6.8876 16.2877 -10.6719 6.66071 17.1984 -10.4004 6.02327 17.8847 -11.2088 5.54344 17.5294 -11.9053 6.0561 17.1188 -12.2541 6.90489 16.7298 -11.9831 6.4564 15.8737 -12.5525 5.8063 15.2755 -13.4402 6.10114 15.0074 -14.4382 6.03826 15.0626 -14.5781 6.34669 15.9686 -14.3155 5.51283 16.5281 -14.5287 5.83497 17.4286 -13.9263 5.89642 18.2496 -13.0571 6.34586 17.988 -13.7898 7.06148 17.7608 -14.0733 7.59836 16.9563 -13.4545 8.23017 16.4437 -14.2941 8.02093 15.8863 -14.5664 8.02266 14.9176 -14.3767 7.67919 13.9822 -14.1412 8.60518 13.691 -14.3538 9.41434 14.1871 -14.9826 9.43962 13.4365 -15.4258 8.58844 13.1038 -15.3572 7.9171 12.3198 -15.8862 7.08662 12.3652 -15.3087 6.41512 11.9529 -15.7472 5.76358 11.2848 -14.8549 5.56618 10.8067 -15.1778 5.88579 9.97588 -15.7242 5.07879 9.84817 -16.6076 5.37026 9.91847 -17.4173 5.87078 9.86748 -17.3538 6.38671 9.0995 -17.5066 5.58474 8.57716 -18.0755 5.87276 7.78875 -18.2893 5.89856 6.7935 -18.8749 5.16928 7.21515 -17.9041 5.10296 7.11957 -16.9386 4.78744 7.17042 -17.0812 4.19571 7.94241 -17.2687 3.18868 8.12482 -17.1352 2.67696 9.02596 -17.802 1.95875 9.32616 -18.4263 1.49795 9.94625 -19.2834 1.0827 9.73296 -19.0554 0.1406569 9.51941 -18.3128 -0.2197141 8.90303 -17.619 -0.8765781 9.3324 -17.3936 -1.45024 10.057 -17.7665 -1.86501 10.8673 -17.7099 -2.51298 10.1143 -18.6269 -2.78882 10.2126 -18.697 -2.74814 11.2575 -19.3684 -2.7839 11.9727 -20.1243 -2.06216 12.1339 -20.6527 -2.86374 12.4943 -21.636 -2.92671 12.7574 -22.2984 -2.19964 12.8169 -22.9568 -2.75679 12.261 -23.318 -3.1258 11.3983 -22.7128 -3.90804 11.2894 -22.2833 -4.26496 12.1264 -21.7267 -4.85914 12.7967 -21.9962 -4.32145 13.6222 -22.6577 -5.03229 13.9177 -22.9939 -5.93473 14.1815 -22.7985 -5.78006 15.1706 -22.7169 -5.05894 15.8548 -21.9121 -4.51939 15.7096 -21.7082 -5.4078 16.1426 -21.2202 -5.97998 15.4968 -20.7784 -6.35243 16.3064 -20.5065 -6.63992 15.3302 -20.9009 -7.0022 14.4716 -21.6823 -7.62174 14.3301 -21.872 -7.16037 15.1283 -22.1678 -7.48601 16.0407 -22.9483 -6.98067 15.6747 -23.1571 -7.76722 15.1406 -23.8858 -7.27558 14.775 -23.203 -7.61476 14.1019 -23.2085 -7.47276 13.104 -23.9095 -6.6705 13.1887 -23.6291 -5.71274 13.2635 -22.8191 -5.4137 12.8207 -22.2023 -5.82429 12.1203 -22.0806 -6.18205 11.0969 -21.3687 -6.20311 10.5123 -22.176 -5.79743 10.0201 -22.7667 -6.4005 9.6221 -22.223 -7.21535 9.27225 -22.7251 -7.88873 9.76269 -23.1632 -8.61962 9.24829 -22.8 -8.93231 10.151 -23.3842 -9.41034 10.8522 -24.184 -10.066 10.879 -24.2762 -10.8776 10.2999 -23.8053 -11.6249 9.86764 -24.511 -11.7057 9.16762 -25.0467 -12.4958 8.90219 -24.4805 -13.0953 8.34078 -23.7506 -12.8875 7.68091 -23.9661 -13.6348 7.07137 -23.0749 -13.7484 7.54596 -22.9429 -13.2989 6.63268 -22.7615 -12.6929 5.91624 -21.9417 -12.1705 5.78191 -22.4758 -11.6283 6.44741 -21.9272 -10.9588 5.89172 -21.8484 -10.7697 4.97688 -22.4713 -9.9753 5.06657 -22.4586 -9.26658 5.77128 -22.7395 -8.28874 5.69888 -22.3764 -8.33839 6.67114 -22.5755 -9.15819 7.26246 -22.6471 -9.47181 8.20717 -22.0714 -9.78631 9.01932 -21.9807 -10.5103 8.28223 -21.8404 -11.4694 8.63798 -22.3142 -12.2313 8.19324 -22.8585 -12.8299 8.76967 -23.7405 -12.6873 9.24773 -22.9804 -12.504 9.80012 -22.5417 -13.1055 10.4242 -21.8922 -13.655 9.90561 -21.5795 -13.9686 10.8226 -21.4525 -13.082 11.3646 -20.5688 -12.6628 11.0302 -21.1336 -12.3322 10.2956 -20.4773 -12.3239 9.62265 -19.9534 -12.7354 8.91486 -19.2262 -13.2045 9.51281 -18.6117 -13.5735 8.75859 -18.4266 -13.6465 7.78123 -18.9481 -13.0302 7.13441 -18.3662 -13.0618 6.3277 -18.4626 -13.086 5.32065 -18.5379 -13.1755 4.38551 -18.3739 -13.987 3.89419 -17.8904 -14.7277 3.35126 -17.7449 -15.7086 3.20121 -18.5772 -16.1675 3.56706 -19.5369 -16.0634 3.36693 -20.1639 -16.2604 4.07859 -20.931 -16.6453 3.64817 -20.9029 -16.9337 4.65488 -21.2699 -17.7124 5.23889 -21.5644 -18.5322 4.80983 -22.4357 -18.672 4.38464 -22.4105 -19.3955 5.02393 -22.3951 -18.9854 5.89219 -22.0937 -18.0674 6.12719 -21.6908 -17.507 6.81298 -21.9967 -16.7226 6.20551 -22.6248 -16.3818 6.89664 -22.8768 -16.988 7.67205 -23.3519 -17.8265 7.76932 -22.948 -17.8551 6.92648 -23.7433 -18.1611 6.43531 -24.098 -17.3617 5.91617 -24.898 -17.9212 5.59474 -25.1052 -16.9385 5.42172 -25.6959 -16.3209 4.85236 -25.8646 -16.2331 5.87261 -25.9375 -16.2219 6.86151 -26.6472 -16.9061 6.63471 -27.0485 -16.1326 6.17069 -26.5753 -15.5156 5.63846 -26.6081 -14.7522 6.1464 -25.765 -14.1735 6.17857 -25.4108 -13.4789 6.79409 -25.8255 -12.5134 6.73959 -25.2139 -12.4105 5.88389 -25.4513 -11.6515 6.52552 -25.9741 -10.7884 6.80404 -26.0145 -10.1843 7.66896 -26.3895 -9.22012 7.4893 -25.4496 -8.99179 7.73924 -25.1047 -9.72733 8.26769 -25.1899 -9.50942 9.26378 -25.7508 -10.2374 9.63457 -25.449 -10.4907 10.5035 -25.5306 -9.67606 11.0968 -25.9743 -9.12671 10.4644 -26.0525 -8.50343 9.74042 -25.7639 -7.95211 9.01805 -24.9047 -7.68797 9.45478 -24.4199 -7.31759 8.66509 -23.5718 -7.00592 8.10151 -23.8396 -7.17455 7.18693 -23.4197 -6.69124 6.5033 -23.8527 -6.66005 5.62905 -24.6437 -6.02396 5.67921 -24.2716 -5.814 4.75032 -24.2857 -4.86256 4.4962 -24.3367 -3.84084 4.53306 -25.1963 -3.76486 4.01554 -25.7769 -3.73589 3.23515 -25.3298 -3.27805 2.5388 -24.6238 -3.41236 1.90017 -23.7704 -3.289 1.40685 -23.3189 -2.56931 0.9006861 -22.8563 -2.00246 1.54094 -23.671 -1.42405 1.43866 -24.2146 -2.03037 2.0274 -23.9868 -2.29407 2.91368 -23.5919 -2.85875 3.60956 -22.9219 -3.53628 3.99488 -22.2712 -3.48668 3.24178 -21.4312 -2.95212 3.37329 -20.8408 -3.64533 3.69231 -20.4882 -4.56132 3.97343 -21.174 -5.02143 3.47701 -21.2687 -5.36931 2.59335 -20.6016 -4.79924 2.07739 -19.9201 -5.4622 1.81586 -18.9169 -5.27244 1.59089 -18.4856 -6.0834 1.23759 -18.4992 -5.68287 0.3198581 -18.0328 -4.90369 -0.0002371105 -17.9903 -5.66781 -0.5296089 -17.7207 -6.32026 -1.16323 -17.1572 -6.72328 -0.4264609 -16.4022 -7.33798 -0.5941799 -16.0489 -8.21739 -0.9960719 -15.169 -8.18997 -1.55033 -14.2613 -8.41406 -1.52797 -13.9404 -8.83167 -2.37923 -13.1087 -9.32615 -2.72074 -12.8118 -9.31754 -3.66026 -12.7137 -9.44428 -4.61368 -12.0654 -10.2191 -4.6683 -12.0348 -10.9949 -5.28748 -11.1487 -11.3385 -4.98036 -10.9136 -11.7826 -5.91804 -10.1233 -12.199 -6.41392 -9.85359 -11.9526 -7.33453 -9.52216 -11.2977 -8.1012 -9.71179 -10.4665 -7.64903 -10.5895 -10.7288 -8.01466 -11.1896 -10.9134 -7.25395 -12.0127 -11.2889 -6.86793 -12.8761 -11.1883 -6.35022 -13.4474 -11.9843 -6.40001 -13.3245 -12.6362 -7.2466 -13.9815 -13.3262 -6.97898 -14.6392 -12.5497 -7.18479 -14.7758 -13.3666 -7.68799 -15.5086 -13.8065 -8.09691 -15.1671 -14.6069 -7.74576 -14.3781 -14.1043 -8.15545 -13.4782 -14.2095 -7.81202 -13.6183 -15.1467 -8.03272 -13.6293 -15.4459 -7.00727 -12.724 -15.2748 -6.57487 -12.1989 -15.9714 -7.17959 -11.3927 -15.787 -7.79897 -11.9407 -16.2269 -8.56645 -11.6582 -17.0673 -8.92143 -10.8685 -17.2934 -8.37399 -11.8169 -17.489 -7.8692 -10.9747 -17.9168 -7.47098 -11.8277 -18.4866 -7.46694 -12.3793 -18.7159 -8.27193 -12.9432 -19.551 -8.29712 -13.6831 -19.2585 -7.57827 -14.03 -18.2835 -7.4433 -14.3989 -17.5531 -6.79095 -14.2815 -17.398 -5.84746 -14.2441 -16.3989 -5.74756 -14.4939 -15.4307 -5.93769 -14.4939 -14.4107 -5.97564 -13.8382 -14.748 -5.29017 -13.2694 -13.8901 -5.49263 -13.5174 -12.9822 -5.24109 -13.95 -13.1603 -4.31216 -13.0054 -13.2909 -4.01268 -12.5361 -12.4377 -3.77818 -12.1657 -11.6022 -3.44724 -13.1376 -11.5189 -3.07526 -13.319 -11.1273 -2.23561 -14.1679 -10.7553 -2.67571 -14.9533 -11.436 -2.58784 -15.2463 -12.318 -3.06315 -15.805 -13.0243 -3.44214 -15.52 -13.6966 -4.16411 -15.9088 -14.391 -4.87885 -15.0652 -14.9595 -4.65043 -14.5786 -15.2411 -3.86827 -14.7996 -15.751 -3.01655 -14.238 -16.6205 -2.9248 -14.3571 -17.5721 -3.09843 -13.6489 -17.9674 -3.5618 -13.2584 -18.843 -3.87545 -12.256 -18.928 -4.08223 -11.6316 -19.6293 -3.92283 -11.4221 -20.5132 -4.45178 -10.3754 -20.3775 -4.48198 -10.6618 -21.29 -4.25986 -11.1136 -21.329 -5.17356 -11.9359 -21.7648 -5.27735 -12.0185 -22.6453 -4.86052 -12.9112 -22.9488 -4.64548 -12.6303 -22.6169 -3.80358 -12.7903 -22.8857 -2.8344 -12.948 -21.9046 -2.69529 -12.7035 -21.4789 -1.83664 -12.472 -22.4142 -1.47334 -12.8086 -22.4613 -0.5172219 -12.4123 -21.5785 -0.1126449 -11.9362 -21.3905 0.7057961 -12.5049 -20.6714 0.2728311 -11.9413 -19.8872 0.5675831 -10.9693 -19.5852 0.4354151 -10.1829 -19.8687 -0.03636138 -10.1461 -19.4058 -0.9523429 -9.34878 -20.0222 -1.03368 -10.1199 -20.5724 -0.7718269 -9.84713 -21.1037 -0.01500348 -10.2281 -22.0051 0.04838992 -10.9645 -22.2495 -0.4740939 -10.6169 -23.1803 -0.5300749 -10.2341 -22.7197 -1.27713 -9.6101 -22.4059 -1.95822 -9.89876 -23.2489 -2.45771 -8.88314 -23.4631 -2.49198 -8.08245 -22.8171 -2.56455 -8.6107 -21.9744 -2.39323 -8.06596 -21.1144 -2.60216 -7.20093 -20.7416 -3.00703 -7.405 -21.0637 -3.88839 -8.31898 -20.6165 -3.93657 -8.08626 -19.7973 -3.43918 -7.89754 -18.8205 -3.68937 -8.31267 -18.3429 -4.49714 -7.52249 -18.109 -5.00955 -6.89967 -18.7292 -5.65065 -6.66565 -19.5046 -5.00748 -6.22403 -18.6491 -4.69909 -5.59366 -17.9752 -5.07259 -6.5009 -17.5391 -5.16034 -6.64594 -16.6184 -5.17532 -5.8446 -15.9846 -5.05504 -5.18986 -16.3743 -5.73306 -4.84826 -16.383 -4.88159 -4.08539 -16.4703 -4.16379 -3.18031 -16.2624 -3.84994 -3.58387 -15.9901 -4.74481 -3.02966 -15.55 -5.49278 -2.34339 -16.1092 -5.08572 -1.3722 -15.8455 -4.84486 -0.470045 -16.2054 -5.0264 -0.255762 -17.1454 -4.60453 --0.7457 -17.1386 -4.76713 --1.30197 -17.455 -3.97378 --1.52378 -16.5188 -4.08672 --1.55326 -15.7165 -4.68847 --1.5074 -16.5421 -5.25506 --2.25809 -17.1844 -5.18451 --2.65504 -17.6438 -4.39342 --1.85033 -17.9663 -4.81681 --1.61445 -18.0469 -5.80734 --1.99538 -17.5296 -6.57295 --2.64806 -16.8477 -6.73968 --3.13295 -17.6934 -6.82695 --3.94558 -18.2439 -7.04354 --3.19658 -18.8099 -6.75384 --2.29282 -18.9331 -7.06731 --1.52388 -19.1338 -7.60263 --0.50016 -19.1715 -7.6631 -0.02893357 -20.0341 -7.86189 -0.879805 -19.7437 -7.36999 -1.39065 -20.6632 -7.29263 -2.00783 -20.2848 -6.57859 -1.98505 -20.2923 -5.51693 -1.93014 -20.1799 -4.50122 -1.66384 -19.2842 -4.26756 -1.33188 -18.7798 -5.07338 -0.924879 -18.215 -5.75437 -0.281352 -18.6205 -6.36045 --0.46197 -18.6194 -5.69552 --1.01354 -19.454 -5.85052 --1.06623 -20.0833 -5.09402 --1.79907 -19.4031 -4.99588 --1.95402 -20.0508 -5.78798 --2.78056 -20.5601 -6.07407 --2.87652 -21.5599 -5.96581 --3.08444 -22.5227 -5.79994 --2.51443 -23.2361 -5.54323 --2.62075 -24.1438 -5.74728 --3.14591 -23.7364 -6.4775 --2.60055 -22.921 -6.67483 --1.7608 -22.3635 -6.94795 --1.00759 -23.0302 -7.21135 --1.40602 -22.935 -8.15637 --0.383303 -23.1973 -8.3611 --0.904878 -24.0192 -8.54128 --1.93159 -24.1771 -8.53924 --1.54813 -25.0241 -8.90546 --2.48717 -25.507 -8.90731 --2.31961 -24.9429 -9.7433 --1.3139 -24.9982 -9.9403 --1.35077 -24.8193 -10.9172 --1.09828 -23.8617 -10.9013 --1.79857 -23.8327 -11.6283 --1.10098 -24.0251 -12.3463 --0.260163 -24.3476 -12.6669 -0.06457897 -23.7118 -11.9667 -0.481761 -23.8573 -11.1213 --0.08467393 -24.3736 -10.5204 -0.159555 -25.3618 -10.4359 -0.585903 -25.6852 -9.57399 -0.888645 -25.1924 -8.70516 -1.46047 -25.3578 -7.90827 -2.02115 -24.5741 -7.67996 -2.62366 -23.9961 -8.28341 -2.91563 -23.0574 -8.36998 -3.04013 -22.6278 -9.24963 -2.10019 -22.2723 -9.02423 -2.07836 -22.3093 -8.01571 -2.89073 -22.45 -7.3571 -3.60466 -22.9629 -6.82286 -3.35531 -23.5823 -6.01985 -2.58623 -23.9055 -5.47614 -1.65281 -24.1354 -5.4704 -2.05814 -25.0091 -5.61409 -1.88832 -25.9741 -5.70178 -1.33279 -25.9689 -6.45987 -0.755589 -25.8019 -5.60801 -0.36313 -24.8479 -5.45965 --0.08486583 -24.0306 -5.09963 --0.39639 -23.5281 -5.90698 --1.26208 -23.2841 -5.50261 --1.23603 -22.7466 -4.64023 --0.473321 -23.2066 -4.33011 --0.833291 -22.6354 -3.59845 --0.280257 -21.9963 -3.09667 --0.801465 -22.4105 -2.40293 --1.72251 -22.8406 -2.41875 --1.88699 -23.4735 -3.11239 --1.50577 -23.7868 -2.25046 --0.842954 -24.209 -1.55713 --1.68159 -24.7124 -1.46813 --2.61685 -24.5135 -1.12693 --3.26661 -25.1804 -0.6111219 --3.25878 -24.6679 0.2484741 --3.26593 -25.623 0.4409011 --3.403 -26.5583 0.07746672 --2.44786 -26.8456 0.3505171 --2.4426 -27.5194 -0.4223659 --2.53993 -26.7048 -0.9286269 --1.5061 -26.7195 -0.7734789 --0.488857 -26.5933 -0.7408599 --0.547752 -27.4631 -1.1149 --0.455211 -28.292 -1.6611 -0.147428 -27.8905 -2.35074 -0.865398 -28.5111 -2.14486 -0.764268 -27.8731 -1.32737 -1.56887 -28.4468 -1.15464 -2.48415 -28.3955 -0.8138859 -3.00143 -29.2492 -0.7289739 -2.4316 -29.2354 -1.56403 -2.05224 -30.0973 -1.10703 -1.65015 -30.6091 -0.3247229 -1.86513 -31.6054 -0.2183859 -0.961089 -31.7723 0.1733171 -0.189929 -32.4064 -0.1061039 -0.697018 -32.9814 0.5731091 -0.389864 -32.2173 1.25554 -0.06640627 -31.9852 2.19748 --0.339845 -31.052 2.14994 --0.736797 -31.4326 2.95926 --0.759485 -30.4705 2.88988 --1.00438 -29.5907 3.1827 --0.221612 -28.9321 3.44838 --0.350264 -28.4291 4.34094 --0.347768 -29.3287 4.465 -0.29616 -30.1327 4.73401 --0.388002 -30.7942 4.4101 --1.13064 -31.1238 3.81154 --0.977102 -32.1049 3.57194 --1.92608 -31.9271 3.85817 --2.34329 -31.0181 4.1372 --3.04194 -31.1308 4.83507 --3.09548 -30.2079 5.036 --3.83927 -30.1532 4.2797 --4.02441 -30.3427 3.33151 --4.77726 -30.7948 2.86894 --5.52583 -31.4254 2.88787 --6.21232 -30.9263 3.46972 --5.56351 -30.9227 4.31293 --6.49062 -30.4719 4.40573 --6.53955 -31.4086 4.73507 --6.37764 -32.346 4.45462 --5.9887 -33.0778 3.90489 --5.13975 -32.6779 3.69433 --4.59728 -32.3888 2.95105 --4.72449 -32.0716 2.04511 --3.94752 -31.5173 1.75863 --4.0073 -32.3249 1.2369 --4.46433 -33.1036 1.58011 --5.22205 -33.7399 1.22942 --5.27743 -32.9271 0.7599031 --5.59462 -31.9602 0.8182211 --6.23636 -31.2115 0.8920231 --5.50657 -30.5697 0.5680871 --4.7419 -30.3385 1.04092 --4.84283 -29.4106 1.35961 --4.96879 -28.5093 0.9464241 --4.68548 -28.3495 1.89226 --5.55883 -27.9145 1.64231 --6.51514 -27.93 1.77374 --7.20609 -27.7352 1.04279 --7.22647 -28.381 0.3038501 --7.20602 -27.8218 -0.5279949 --6.83696 -27.8503 -1.52527 --7.43494 -27.1215 -1.82155 --7.15331 -27.1002 -2.75658 --7.4386 -27.7524 -3.50886 --7.0072 -28.6554 -3.50201 --7.77704 -28.9357 -3.97869 --7.451 -29.8245 -4.36636 --6.865 -29.0939 -4.79434 --6.52124 -28.825 -5.66168 --7.48414 -28.9513 -5.90745 --7.26983 -28.0352 -6.21471 --7.27231 -27.7579 -7.09242 --7.59083 -27.2816 -7.86856 --8.10812 -26.9303 -8.72727 --7.33452 -26.4605 -8.47603 --7.11372 -26.2866 -9.43274 --7.57525 -25.9631 -10.1821 --7.2654 -26.5414 -10.8972 --7.45943 -25.9878 -11.6464 --7.57278 -25.0385 -11.2704 --6.74451 -25.3228 -11.7568 --6.22997 -25.4739 -10.9056 --6.41343 -24.4909 -10.9319 --5.57593 -24.2798 -10.3557 --5.41061 -23.4526 -10.9818 --5.14117 -22.6092 -10.6934 --5.76242 -22.6569 -11.3925 --6.7976 -22.6567 -11.3599 --6.71084 -22.8939 -12.3041 --6.33011 -23.6551 -12.8157 --6.50669 -24.4498 -12.2349 --7.26414 -24.7065 -12.8408 --8.20588 -25.0408 -12.6962 --8.35991 -25.9117 -12.9691 --8.84432 -26.0456 -12.117 --9.66475 -25.658 -11.706 --10.0149 -25.8595 -12.5939 --10.4889 -26.6596 -12.9548 --10.0398 -27.5057 -12.8818 --9.74446 -27.9801 -12.0077 --10.0395 -27.1028 -11.5774 --9.16283 -27.3536 -11.5016 --8.63258 -27.6493 -12.2357 --8.21989 -27.3571 -13.1375 --7.36546 -27.1035 -12.8035 --6.56165 -27.6909 -12.7739 --6.92779 -27.3224 -11.9192 --6.20789 -27.326 -11.2551 --5.38201 -27.6882 -11.6669 --5.09614 -28.3532 -10.9887 --4.33074 -27.8315 -11.297 --3.57087 -28.1019 -11.7589 --4.01677 -28.5286 -12.548 --4.13631 -28.412 -13.5274 --5.0833 -28.3213 -13.7567 --4.7085 -27.3942 -13.6301 --5.46409 -26.8569 -14.2117 --5.12717 -26.6317 -15.1242 --4.5427 -27.2581 -15.8088 --4.07003 -26.4511 -15.469 --3.22708 -26.1929 -15.1377 --2.76246 -27.1005 -14.9072 --2.26413 -26.1499 -14.9771 --1.7344 -26.9346 -15.2958 --1.7762 -26.3711 -16.0667 --1.225 -27.265 -16.127 --1.22796 -27.6978 -17.0324 --0.976136 -28.6228 -16.6486 --1.75632 -28.7759 -16.0345 --1.55244 -29.5721 -15.5572 --0.762712 -30.1146 -15.973 -0.147299 -29.815 -15.7262 -0.987057 -29.8055 -15.1261 -1.23451 -30.0418 -16.0479 -1.71649 -30.8914 -16.0712 -0.961962 -31.1365 -16.7152 -0.02418527 -30.7772 -16.7453 --0.511915 -31.6475 -16.7047 --0.667821 -31.4968 -15.6946 --1.63282 -31.5051 -15.4508 --2.04999 -31.6738 -14.5528 --2.73423 -32.3755 -14.2808 --2.92936 -32.8055 -13.3369 --3.46398 -32.9854 -12.4901 --4.01257 -33.3658 -11.6825 --4.7071 -34.0254 -11.8421 --5.01486 -33.6103 -10.9299 --5.83397 -33.8285 -10.4489 --6.30182 -32.9325 -10.3192 --6.55507 -32.5712 -9.42857 --7.27685 -32.2512 -8.7861 --7.61478 -31.5709 -9.3855 --6.66392 -31.2019 -9.37976 --5.85341 -31.6644 -9.04484 --5.30012 -30.879 -9.34453 --5.50362 -30.5804 -8.45666 --5.56171 -29.5825 -8.66459 --5.09959 -28.8928 -8.12323 --4.52943 -28.8629 -7.24156 --3.99179 -29.5537 -7.72675 --4.87345 -29.939 -7.39607 --4.3656 -30.7337 -7.28398 --4.07816 -31.6939 -7.06469 --4.76335 -31.4754 -7.86069 --4.63207 -32.4037 -8.18455 --4.99642 -33.3683 -8.11005 --5.83347 -33.7622 -7.67662 --6.04665 -34.7859 -7.66501 --5.33471 -34.7159 -8.40546 --4.46125 -34.8036 -7.85699 --3.57724 -34.5616 -7.54004 --3.20007 -34.9315 -6.66001 --2.21406 -34.9687 -6.50532 --1.32859 -34.6004 -6.78729 --0.880781 -33.7668 -6.58258 -0.122989 -33.7022 -6.40215 --0.170705 -33.8284 -5.39013 -0.542235 -33.6247 -4.743 -0.01403107 -33.2385 -4.03061 -0.416977 -32.4661 -3.47936 -0.02636687 -31.9669 -4.22353 --0.756313 -32.4901 -4.63028 --0.96685 -31.6725 -5.20239 --1.88555 -31.3385 -5.03985 --2.56933 -30.8344 -4.49313 --2.5664 -31.7667 -4.23766 --2.84033 -32.3345 -5.02727 --3.82574 -32.0247 -4.91663 --4.02821 -32.8633 -4.39882 --4.79357 -33.2158 -4.93567 --5.08113 -34.1408 -4.7498 --5.7345 -34.3773 -4.12364 --6.52846 -34.9989 -3.92108 --6.10273 -35.321 -3.15955 --5.84244 -35.0906 -2.22417 --6.3493 -35.9865 -2.04862 --5.94517 -36.6942 -1.41354 --5.97794 -35.858 -0.7871299 --6.74654 -35.7986 -0.1499369 --6.82672 -34.8082 -0.06300748 --6.56674 -33.8328 -0.1553539 --7.2328 -33.1857 0.1366111 --7.99515 -33.3835 0.7487401 --8.62549 -33.9901 1.22033 --9.34323 -33.9301 0.5744511 --9.94322 -33.3465 0.02430462 --9.74597 -32.4133 0.4133631 --10.1684 -31.5015 0.3464731 --11.151 -31.4641 0.5020301 --11.6215 -30.9123 -0.2030039 --11.1368 -30.2891 0.3854301 --11.548 -29.8592 1.21589 --12.6373 -30.1341 1.19904 --13.2867 -30.2812 0.4992201 --13.9817 -30.0981 1.19465 --14.8805 -30.5032 1.27396 --15.4314 -31.089 1.91721 --14.8335 -31.4838 2.54904 --15.5292 -31.7516 3.19795 --16.4036 -31.3275 3.34382 --17.2506 -30.7365 3.24162 --16.9426 -30.9081 2.33926 --16.7779 -30.0835 1.82785 --16.1553 -29.9589 2.57126 --15.0869 -29.9666 2.528 --14.9451 -28.977 2.59385 --15.7194 -28.3105 2.59017 --15.9543 -27.4525 2.96643 --15.8702 -26.5013 3.20489 --15.2618 -27.0535 3.67276 --14.4033 -27.3427 3.31707 --13.6357 -27.6426 2.78916 --13.4526 -27.6751 1.77864 --13.7893 -26.9904 1.23749 --13.6991 -27.1385 0.2960291 --14.104 -28.0058 -0.1130319 --13.4759 -27.8942 -0.9128399 --12.9239 -27.3973 -1.57342 --12.7445 -26.8662 -0.8346949 --12.0111 -26.2192 -1.10914 --11.8515 -26.866 -0.3267719 --11.3487 -27.6841 0.06945492 --11.0791 -27.9426 -0.8166949 --10.1005 -28.3251 -0.9231759 --9.36329 -28.7123 -1.5273 --9.77986 -29.1057 -2.27534 --9.61585 -30.0013 -1.91502 --9.75317 -31.1147 -1.83093 --9.68498 -30.9236 -0.8793729 --8.7357 -30.851 -0.7150829 --8.28037 -30.0321 -0.7729789 --9.15513 -29.8222 -0.3643189 --10.0262 -29.7061 0.1294911 --10.0606 -29.2671 1.07186 --9.52147 -28.458 0.7556741 --10.1087 -27.6025 0.8561291 --9.53179 -26.7529 0.6004121 --9.34078 -25.7901 0.3858071 --8.33267 -25.5675 0.3386031 --7.68459 -25.3726 0.9745741 --7.43072 -26.1455 1.60005 --7.34602 -26.9298 2.12404 --8.0018 -27.2911 2.81301 --7.7038 -28.2451 2.87921 --8.21383 -28.1989 3.69653 --8.54661 -29.1275 3.74865 --8.86498 -29.2846 2.83737 --8.87338 -30.1372 2.37586 --9.85997 -30.386 2.52784 --10.4924 -30.2201 3.17992 --11.1482 -30.6719 3.72177 --11.1193 -30.5311 4.78488 --11.0996 -31.3894 5.32681 --11.7457 -31.9448 4.97306 --11.3606 -32.8001 4.83623 --11.9832 -32.9243 5.6258 --12.7914 -33.5503 5.7888 --12.5611 -33.6306 6.78019 --12.2953 -34.4923 6.23625 --11.6441 -34.0194 5.63067 --11.0172 -33.3924 6.0716 --10.3559 -32.6466 5.868 --9.84982 -31.9281 5.52081 --9.3162 -31.6042 6.27711 --9.91195 -30.7939 6.44743 --9.4695 -30.2407 7.20479 --9.84419 -29.3959 6.87219 --9.52942 -28.4614 6.80415 --8.7354 -28.4048 7.42659 --8.11155 -28.9294 6.76135 --7.15942 -29.3692 6.84382 --7.17706 -28.9015 5.95513 --7.05746 -29.1112 4.97361 --6.29676 -28.4266 5.02954 --5.61739 -27.7924 5.35387 --5.16213 -26.9781 5.137 --5.51372 -26.4432 4.38017 --4.68885 -26.4479 3.82319 --5.05924 -26.391 2.91518 --4.76006 -27.3053 2.76286 --3.93485 -27.6365 3.21852 --3.18369 -27.7108 2.52604 --3.17204 -28.446 1.89714 --3.45552 -27.8842 1.12934 --2.81722 -28.5809 0.8344961 --2.7704 -29.4673 0.4301531 --2.17301 -30.1634 0.9266991 --2.66834 -30.9561 0.4182791 --2.54031 -31.9102 0.3959231 --1.94688 -32.4724 -0.2143409 --1.99011 -31.6136 -0.7083849 --1.90272 -32.474 -1.26499 --2.17053 -32.0833 -2.16425 --1.77033 -31.7624 -3.05559 --1.21428 -31.2006 -2.48993 --0.360399 -31.5813 -2.67904 --0.458845 -32.5009 -2.24463 -0.414483 -32.764 -1.9161 -0.958047 -32.929 -1.10683 -0.857245 -33.9309 -1.1363 --0.11235 -33.6957 -0.8697039 --0.587633 -34.4517 -1.22852 --0.456469 -34.7918 -0.3372039 --0.511243 -35.6396 0.3102441 --0.07963933 -36.4274 -0.06488348 --0.408271 -35.8679 -0.8275969 --1.04439 -35.2898 -1.34844 --1.74473 -36.0523 -1.19471 --2.59566 -35.78 -1.54295 --2.4239 -35.3803 -2.39169 --1.63869 -35.8082 -2.84282 --0.973177 -36.5427 -2.66819 --0.299181 -37.2599 -2.85176 -0.35901 -36.9402 -3.52274 -0.153375 -36.1217 -3.99497 -0.602714 -35.3732 -4.58523 -1.36403 -35.695 -4.11407 -1.13624 -36.4944 -4.75868 -1.95605 -35.9361 -5.01615 -2.08005 -35.6277 -5.91686 -1.98913 -36.5847 -5.80777 -2.88073 -36.5706 -6.21002 -2.86723 -35.7079 -6.72484 -2.53392 -34.7625 -6.75886 -2.99056 -33.8852 -6.72324 -3.13312 -32.9534 -7.03741 -3.82661 -33.0429 -7.78904 -3.05067 -32.473 -8.20499 -2.10805 -32.3276 -8.4991 -2.03354 -33.0898 -7.91915 -1.1762 -32.7337 -7.57395 -0.916799 -31.8761 -7.18013 -0.73491 -32.5249 -6.34246 -0.745324 -31.744 -5.67489 -1.33584 -31.0485 -5.28121 -2.25507 -31.5261 -5.23328 -2.80718 -30.7049 -5.04458 -3.33137 -30.1322 -4.47059 -3.97492 -30.7238 -5.03206 -4.54957 -29.8912 -4.81308 -4.28569 -28.9254 -4.92268 -3.73862 -28.3431 -4.26754 -3.09364 -27.929 -3.60119 -2.279 -27.6443 -3.14127 -1.55312 -26.9725 -2.8759 -1.19627 -26.1231 -2.52458 -1.03391 -25.8475 -3.48845 -1.83093 -25.2086 -3.34491 -1.21103 -24.3901 -3.18723 -0.410133 -23.6833 -3.28363 -0.724984 -23.6856 -4.19096 -0.709613 -22.7732 -3.82177 -0.529672 -22.2189 -4.63617 -1.03514 -21.5481 -5.19575 -1.97146 -21.5503 -4.70378 -2.88473 -21.2971 -4.72042 -3.31385 -21.825 -3.95996 -2.8572 -21.6083 -3.09096 -1.87242 -21.3224 -2.95046 -2.62274 -20.9591 -2.33327 -3.17574 -21.6194 -1.7722 -4.14737 -21.6816 -1.74102 -3.82457 -21.3974 -2.66535 -4.78828 -21.1266 -2.88471 -5.49353 -20.836 -3.57195 -4.61718 -20.2537 -3.55507 -4.82737 -20.0048 -2.59484 -5.48616 -19.2691 -2.75022 -5.07699 -19.1145 -1.87406 -4.99075 -18.1701 -1.61066 -4.03136 -18.5348 -1.63927 -4.15947 -17.585 -1.90669 -3.66141 -17.2229 -2.73579 -2.70217 -17.1157 -3.14992 -2.61133 -17.7758 -2.4429 -1.70015 -17.7168 -2.05843 -1.63764 -18.5066 -1.4912 -1.62861 -19.3919 -1.15111 -0.61747 -19.4552 -1.13758 -0.992767 -20.4298 -1.2495 -1.31512 -20.3418 -2.15929 -0.42165 -19.9891 -2.45045 --0.57002 -19.9023 -2.36026 --0.930017 -19.0558 -2.84128 --0.271876 -18.3675 -2.88757 -0.445859 -17.8202 -3.22805 -0.50654 -16.8849 -2.93476 --0.03413963 -16.9235 -2.14862 -0.843417 -16.6817 -1.80023 -0.196545 -15.9239 -1.84942 -0.06232547 -15.5097 -0.9087939 --0.23593 -14.5751 -1.20143 --0.167174 -13.7989 -1.85691 --0.487251 -12.8323 -1.92537 --1.29926 -12.2589 -1.87453 --0.911351 -11.8874 -1.05131 --0.384124 -12.3207 -0.3850729 -0.467525 -11.8433 -0.2822339 -0.63973 -12.6824 -0.8651389 -1.3566 -13.1636 -0.3727199 -2.35407 -13.0462 -0.09508098 -1.87928 -13.3691 0.6990161 -2.67565 -12.7658 1.05821 -1.93313 -12.9289 1.76265 -1.34931 -13.3911 2.43258 -0.794268 -12.5214 2.42501 -0.153415 -13.1004 2.07843 -0.178592 -13.0078 3.10963 -0.524956 -13.9704 3.11165 -1.53156 -14.0132 3.19736 -1.71359 -14.955 2.98557 -1.93256 -15.7897 2.7653 -2.06459 -15.4245 1.8613 -2.65987 -14.945 2.49717 -3.06078 -15.8514 2.20276 -2.58705 -16.5574 1.75196 -3.06309 -16.2656 0.9217101 -2.88813 -17.105 0.3392571 -3.64971 -17.4046 -0.2114959 -4.45519 -17.9561 -0.05997188 -4.29051 -17.2031 0.6092351 -4.13369 -17.8406 1.35575 -4.00324 -16.9198 1.70055 -4.9654 -16.7698 2.03593 -4.8595 -15.9876 2.65586 -4.88136 -15.73 3.67585 -5.80358 -15.3276 3.60176 -6.57166 -15.5924 2.98275 -7.17685 -14.9982 3.41853 -7.01784 -14.0136 3.71085 -7.72182 -13.2857 3.55628 -7.5624 -13.0178 2.56559 -8.14637 -13.488 1.93623 -7.92311 -14.1143 1.26338 -7.13224 -13.7527 1.70324 -6.17747 -13.6724 1.64618 -5.60247 -12.935 1.79794 -6.21141 -13.0311 2.5432 -6.3332 -12.4984 3.42267 -7.09366 -11.8126 3.40877 -7.14761 -12.1946 4.24342 -7.22227 -11.8649 5.16594 -6.28327 -11.9619 5.55196 -6.05591 -12.3594 6.48994 -6.96258 -12.2167 7.02597 -7.17089 -11.2613 6.72332 -7.96803 -10.7203 6.56381 -7.8604 -11.5484 6.07592 -8.27153 -12.3343 6.59897 -8.27736 -12.4939 5.59568 -8.11177 -13.2946 4.99201 -8.69217 -14.0784 5.21071 -8.98387 -15.0048 5.62814 -8.31661 -14.8626 6.277 -8.16536 -14.2274 7.04688 -8.78818 -14.9842 7.21579 -8.86161 -15.7153 7.92897 -9.34962 -15.0732 8.60808 -8.82617 -14.4165 9.06482 -7.86269 -14.3018 8.85571 -7.32975 -14.9175 8.27077 -6.93507 -14.8359 9.21417 -5.97861 -14.6327 9.361 -5.76179 -13.6579 9.51383 -5.83498 -14.3353 10.3086 -5.56235 -15.2154 10.1213 -4.97111 -15.5759 9.39779 -4.97547 -16.5043 9.51957 -5.93961 -16.5261 9.61539 -6.34754 -16.3269 10.5453 -6.81397 -16.5627 11.4128 -7.74164 -16.2191 11.3764 -7.95084 -16.0332 10.3927 -7.46729 -15.2378 10.7714 -7.11819 -14.4148 10.5322 -6.78388 -14.199 11.4343 -6.21586 -15.0746 11.3899 -5.51534 -15.7988 11.4302 -5.68739 -16.6118 11.942 -6.2412 -16.9314 12.7069 -5.90153 -17.6983 12.2225 -6.65548 -18.2471 12.0331 -6.68724 -18.933 11.4054 -6.61509 -19.2863 10.4868 -7.18091 -19.3185 9.63424 -7.05312 -18.3391 9.46843 -7.08122 -18.3595 8.45386 -8.04773 -18.3622 8.76092 -7.67101 -19.0151 8.09662 -8.28163 -19.4801 7.42341 -9.1589 -19.8519 6.99485 -9.29328 -20.1216 7.97268 -9.65087 -21.0568 7.84163 -9.55966 -20.8248 6.89521 -9.83833 -20.616 5.99148 -9.7105 -19.6579 5.56449 -10.073 -19.3215 4.72588 -10.8447 -18.6405 4.62493 -11.6387 -18.3455 5.12041 -11.4862 -18.0797 6.096 -11.0112 -18.5028 6.8993 -10.9989 -19.3437 6.29093 -10.9647 -20.0017 5.46091 -11.6915 -19.7313 4.91117 -12.3457 -20.2572 4.38944 -12.6286 -20.0153 3.44126 -13.0398 -20.873 3.40756 -13.103 -20.821 2.42337 -13.1089 -19.851 2.08783 -13.2204 -18.9466 2.62945 -13.1944 -17.9768 2.83552 -13.987 -17.3754 2.9129 -13.8976 -16.458 2.51572 -13.4982 -16.3481 3.39067 -13.3167 -15.3371 3.11086 -14.1239 -14.7813 2.87749 -14.0822 -14.9664 3.90174 -14.0952 -15.4366 4.74873 -14.0452 -14.6582 5.36334 -13.5111 -14.375 6.1075 -13.3858 -13.5418 5.65788 -12.5668 -12.9139 5.5024 -11.7001 -12.4814 5.37338 -11.3056 -13.4328 5.21158 -11.635 -14.3581 5.36317 -11.198 -15.2874 5.49238 -10.3311 -15.7221 5.24523 -9.8002 -15.7838 5.9913 -10.1546 -15.6022 6.97369 -10.8658 -15.0947 6.53863 -10.8438 -14.2298 7.10869 -11.723 -14.507 7.40902 -12.4421 -15.179 7.32751 -11.7519 -15.9846 7.14129 -11.0558 -15.6713 7.8654 -10.6811 -16.455 8.40375 -10.8155 -15.8519 9.24817 -10.9499 -15.9213 10.2237 -10.4383 -16.7658 10.5611 -10.1831 -15.9094 10.9761 -10.5314 -16.4741 11.7642 -11.4206 -16.3372 12.1379 -11.7636 -17.0324 11.5194 -12.3074 -17.1108 10.7061 -12.2612 -16.1566 10.634 -12.7345 -15.3075 10.4269 -13.2126 -15.6331 11.2934 -14.0802 -16.0132 11.5596 -14.7659 -16.7001 11.3479 -15.6853 -16.6358 10.8638 -16.0671 -16.7979 11.7476 -15.7609 -16.2544 12.5344 -15.0903 -16.2686 13.3113 -15.4613 -17.0945 12.8697 -16.1836 -17.7099 12.4822 -16.8091 -18.2433 11.9256 -17.1737 -18.5664 11.1026 -18.0477 -18.0673 11.3411 -18.7248 -18.4813 10.7993 -18.8594 -18.9269 9.87395 -19.5065 -18.3631 9.39073 -19.778 -18.2879 8.38091 -18.8583 -18.1224 8.09852 -17.9218 -17.94 8.38878 -17.8338 -17.1353 7.81957 -17.8263 -16.8713 6.87306 -17.9303 -16.5217 5.95954 -18.8579 -16.3036 6.22518 -18.9749 -17.2279 5.96216 -18.4448 -17.156 5.07423 -18.1502 -16.6044 4.28115 -18.3682 -17.3721 3.72192 -17.4752 -17.4938 3.36418 -17.3637 -16.8215 2.72243 -16.9707 -17.6037 2.21532 -16.0666 -17.4294 2.50703 -15.8446 -17.0045 3.35542 -16.1012 -17.2274 4.26125 -15.7743 -16.8361 5.16672 -15.2055 -16.0143 5.2018 -15.1814 -15.0103 5.14671 -15.3478 -14.5413 6.02271 -15.6293 -14.4512 6.98319 -15.133 -14.4495 7.88266 -14.6078 -14.3421 8.65998 -14.6309 -14.2505 9.61225 -14.9512 -14.8067 10.3418 -14.5821 -14.316 11.118 -13.957 -13.7111 11.6339 -13.0608 -13.4539 11.8512 -12.7158 -14.284 12.1503 -12.5365 -15.0984 12.6652 -13.0162 -15.6947 13.2954 -13.3721 -15.4126 14.1946 -12.7329 -16.2178 14.3753 -13.6254 -16.6406 14.7912 -14.53 -16.3142 15.0996 -14.3285 -17.2259 15.4076 -13.3263 -17.1892 15.7368 -12.3974 -17.0303 15.4481 -11.5135 -17.4388 15.5794 -10.9328 -17.7495 16.3625 -10.7748 -18.3411 17.0725 -10.6334 -18.8969 16.2728 -11.6419 -18.9209 16.0434 -11.7429 -19.8755 16.193 -12.1049 -19.5946 15.3793 -11.4963 -20.3817 15.0564 -10.6101 -20.0931 15.1305 -10.5206 -20.6486 14.2993 -10.7772 -19.8441 13.8223 -11.0142 -18.878 13.7167 -11.9871 -19.0792 13.7971 -12.618 -18.5345 14.3825 -12.4211 -18.1976 13.4555 -13.0555 -17.3804 13.3697 -13.3799 -18.0548 14.0328 -13.6604 -18.2793 13.1366 -13.1845 -18.1826 12.2842 -13.5287 -18.4204 11.3638 -13.7724 -18.0138 10.5001 -13.0649 -18.1861 9.78918 -13.156 -18.0834 8.73687 -12.9574 -18.1378 7.72102 -13.3069 -19.0813 7.4817 -13.7407 -19.5249 6.73852 -14.5287 -20.2277 6.74153 -15.1868 -20.9136 6.9128 -15.7649 -20.1707 6.63356 -16.3889 -20.9141 6.24113 -16.5886 -21.6155 5.55567 -16.1157 -22.3306 5.11836 -16.0531 -22.6098 4.18776 -16.2095 -22.6962 3.2344 -16.7256 -23.2651 2.60893 -17.5102 -23.7065 3.11611 -18.4703 -23.4053 3.36056 -19.0693 -22.9775 2.68477 -19.8192 -23.0195 1.95786 -20.3637 -22.8699 2.84435 -21.322 -22.4882 3.12053 -21.5567 -22.7301 4.04867 -21.549 -21.7481 3.97595 -21.0082 -20.9094 3.81826 -21.8826 -20.4569 3.7735 -22.0214 -20.8302 4.72657 -22.7386 -21.4975 5.09081 -21.7995 -21.7054 5.20251 -20.8566 -21.9048 4.93589 -20.6404 -22.8599 4.82119 -20.7561 -23.0472 5.71458 -21.0563 -23.8574 6.32326 -20.2487 -23.5412 6.7578 -20.9352 -23.0948 7.3379 -21.6897 -23.2367 7.89256 -22.4406 -22.9273 8.54203 -23.2685 -22.593 8.94899 -23.5834 -21.8985 9.61068 -23.0278 -21.1476 9.14305 -23.867 -20.7215 8.72788 -23.8374 -20.787 7.69991 -24.4179 -20.077 7.24585 -23.6264 -19.5281 7.02086 -23.4435 -20.0672 6.21639 -23.1678 -21.088 6.16858 -23.1467 -21.8085 6.90456 -22.1506 -21.5094 6.69907 -21.1973 -21.4819 6.92606 -21.0171 -20.5428 6.7711 -21.487 -19.6936 6.75878 -20.5629 -19.4386 6.90618 -19.9985 -20.0258 6.17768 -20.1115 -21.0785 6.18236 -19.3248 -21.623 6.28505 -18.4337 -21.3014 6.62267 -17.8302 -21.5718 7.36741 -17.0878 -21.2281 7.94202 -18.0028 -20.9761 8.23412 -18.9927 -20.701 8.4125 -18.7137 -21.6375 8.73744 -19.2524 -22.0995 9.49334 -18.7086 -22.2619 10.3831 -17.8389 -22.0463 9.93282 -18.0998 -21.3577 10.502 -18.6046 -20.4705 10.6095 -18.3064 -20.7582 11.5391 -17.2499 -20.6234 11.5099 -16.7733 -20.5792 12.3159 -16.1025 -20.3095 11.5627 -15.3817 -19.8425 12.2067 -14.7469 -19.8778 12.8762 -14.6994 -20.1232 13.8701 -14.1051 -19.8191 14.6205 -13.4749 -19.2103 14.2382 -12.9895 -19.5755 13.3715 -13.0599 -20.1447 12.5218 -13.6879 -20.8666 12.1303 -13.6325 -21.6477 12.7415 -13.9034 -22.0996 11.8569 -14.0614 -22.0642 10.8381 -14.6849 -22.5583 10.2732 -14.5732 -22.9638 11.1215 -15.1017 -22.3891 11.8122 -15.9051 -22.7113 12.2754 -16.2753 -22.1337 11.5461 -16.5115 -22.5365 10.6879 -17.3168 -23.0861 11.0035 -17.4645 -22.2728 11.5115 -17.2379 -21.6492 12.1977 -17.2829 -22.4796 12.7562 -18.1832 -22.7439 13.0811 -17.596 -22.9665 13.7818 -16.9791 -23.5318 13.3022 -16.2667 -24.1316 13.7055 -15.2491 -23.9898 13.7683 -14.3598 -23.9543 13.9836 -14.5485 -23.0442 14.1794 -13.7892 -22.4389 14.2708 -13.4683 -22.5891 13.3201 -12.8258 -23.358 13.4779 -13.5089 -23.7435 12.8382 -13.8857 -24.6013 12.5539 -13.773 -25.3558 11.8657 -14.0552 -24.9295 10.9401 -14.5626 -25.6878 10.4627 -15.4461 -25.3208 10.1989 -14.8627 -24.6992 9.83406 -14.534 -24.9829 8.88792 -14.7117 -25.4011 8.02876 -14.4857 -24.4755 7.67402 -14.1342 -24.1674 6.74341 -13.4078 -23.9976 7.42437 -12.6555 -23.5599 7.73617 -12.3974 -24.2314 7.04237 -12.9702 -24.6645 6.32612 -13.6842 -25.2158 6.74853 -13.0235 -25.7514 7.24851 -12.2514 -26.3636 7.26753 -12.8314 -27.0606 7.81207 -12.6038 -27.8513 7.30983 -12.5735 -28.8431 7.33749 -12.2396 -29.4098 6.44482 -12.0508 -29.6759 5.49806 -11.1502 -29.3207 5.49548 -10.3558 -30.0383 5.46283 -10.4545 -29.5513 4.58895 -10.8345 -30.4871 4.40751 -11.1571 -30.5707 3.37287 -10.9448 -31.4042 2.91588 -11.1107 -31.21 1.93477 -11.8684 -31.6677 2.23084 -11.6723 -32.6405 2.36172 -12.2804 -32.985 1.5789 -13.0345 -33.188 2.21018 -13.4776 -32.3313 2.48776 -13.2799 -32.4183 3.54032 -12.38 -32.4992 3.93767 -11.7363 -33.0756 4.53455 -11.9752 -32.2608 5.10807 -12.3484 -31.8398 5.90166 -12.7273 -31.1033 6.55477 -13.5625 -30.7935 6.85635 -14.5374 -30.4824 6.92466 -14.0327 -29.6682 6.60034 -14.7562 -29.8488 5.87278 -15.5812 -29.4135 6.22909 -16.351 -28.7498 5.90148 -17.286 -28.7827 5.5711 -17.2101 -29.4979 4.86066 -18.2142 -29.3376 5.0335 -18.9499 -28.9752 5.62912 -18.8247 -29.505 6.46314 -19.3614 -28.6635 6.69959 -18.6793 -28.0041 6.5193 -17.9241 -27.8167 7.09957 -17.2506 -28.3906 7.42499 -17.2351 -27.6137 8.06259 -16.4655 -26.9911 8.11316 -16.3136 -26.0986 8.46319 -16.5576 -26.6716 9.24722 -15.9936 -27.4849 8.98096 -15.9024 -28.325 9.56145 -15.9493 -28.6549 8.59266 -15.0119 -28.8377 8.54455 -14.7886 -29.4459 9.29907 -13.9723 -29.4755 8.70547 -13.2021 -29.772 8.06898 -12.4609 -29.198 8.44785 -12.1864 -28.6542 9.21665 -12.5754 -27.8736 9.69171 -11.5337 -27.8182 9.72062 -11.1293 -27.2653 10.4702 -10.7706 -26.8435 9.61684 -10.4119 -27.5741 9.09648 -9.67231 -27.2997 9.7162 -9.24948 -26.9685 8.88765 -9.44275 -25.9831 8.70913 -9.68421 -25.7123 9.65043 -8.80783 -25.1966 9.79139 -8.55095 -24.237 9.62744 -8.56783 -23.4044 10.2054 -9.54485 -23.1074 10.0716 -9.24252 -22.6319 10.9331 -9.00656 -22.4687 11.8783 -8.52612 -21.788 12.5188 -7.58063 -21.5398 12.7332 -8.03518 -20.8632 12.1035 -7.37243 -20.1195 12.0151 -7.68539 -20.5901 11.1883 -7.1647 -21.3924 11.4196 -7.17981 -21.4898 10.4483 -7.90993 -21.8043 9.78448 -8.92344 -21.8076 9.74444 -9.00628 -21.1035 10.5018 -9.57446 -21.4648 11.2466 -10.4096 -21.203 10.8521 -10.803 -21.0681 11.7954 -11.0162 -20.0604 11.6974 -11.8033 -20.6984 11.6767 -12.3131 -21.5249 11.4426 -12.7873 -21.0998 10.6249 -13.5182 -20.619 10.1947 -13.6747 -20.0911 9.36468 -12.7577 -19.983 9.17493 -12.0384 -19.4029 9.54754 -11.979 -19.5386 8.63212 -11.749 -20.435 8.21792 -11.1703 -20.6209 7.38999 -11.8332 -20.7135 6.63279 -12.2643 -19.8192 6.92832 -13.0222 -20.3327 6.69309 -13.418 -20.4819 7.68552 -13.3705 -21.3375 7.29635 -12.5075 -21.6061 6.7935 -12.1022 -21.945 5.96311 -11.1334 -22.0081 6.27865 -11.0344 -23.0421 6.27601 -10.7902 -23.6714 5.45677 -10.415 -24.1962 6.27434 -10.3495 -24.7104 7.12187 -10.3194 -25.6248 7.51287 -11.1758 -25.1171 7.57312 -11.5482 -25.6893 6.78744 -10.7329 -25.8882 6.32479 -9.78489 -25.8366 5.79944 -9.07751 -25.1952 5.52148 -8.22989 -24.9789 5.82999 -8.1592 -24.329 6.49966 -7.58826 -24.9065 7.06586 -7.56061 -25.7614 6.59574 -6.56482 -25.8701 6.2969 -6.14562 -26.6806 6.23979 -6.67179 -26.4506 5.41113 -7.19327 -27.1934 5.77093 -6.81251 -28.016 6.11493 -5.9142 -27.7554 5.82514 -5.32528 -27.906 5.04563 -5.70637 -26.995 5.07576 -6.47645 -27.5915 4.67971 -6.6919 -26.9524 3.98946 -5.98767 -26.6966 3.26532 -5.0725 -26.3003 3.58836 -5.38928 -25.4908 4.10018 -5.68945 -25.1374 4.90183 -6.67885 -24.8368 4.6686 -7.49044 -24.3131 4.36011 -6.84268 -23.5632 4.54226 -6.04767 -23.6115 5.10118 -5.32773 -23.8456 5.81054 -4.42231 -24.1312 5.57109 -3.83804 -23.8855 4.74021 -3.50793 -23.1873 4.12267 -3.72672 -23.4429 3.2153 -3.9351 -23.201 2.29834 -3.8863 -24.0834 1.93382 -4.80595 -23.5955 1.99305 -5.68653 -23.6604 1.66909 -6.03855 -24.5161 1.83158 -6.52102 -24.1112 2.55885 -6.95061 -23.6561 1.7993 -7.72034 -23.001 1.72749 -8.0176 -23.9464 1.96953 -8.64399 -23.456 1.39549 -9.41492 -23.1898 0.7758301 -9.18482 -22.8796 -0.1361699 -8.8823 -21.9178 -0.1691859 -7.95912 -22.2034 -0.04778818 -6.9871 -22.1418 -0.05680968 -6.32169 -22.928 0.05137812 -6.0944 -22.4103 -0.7216199 -5.58956 -23.2502 -0.4723959 -5.7931 -23.07 -1.4354 -4.82376 -23.2824 -1.43017 -3.88781 -23.4134 -1.4872 -3.22408 -23.4939 -0.7584419 -3.0267 -22.8048 -1.43799 -2.72904 -22.949 -2.31533 -2.0127 -23.1897 -3.01016 -2.96822 -23.1114 -3.39036 -3.64681 -22.7031 -2.73805 -4.53529 -23.2184 -2.88132 -5.15892 -22.7239 -3.38909 -5.93296 -23.2106 -3.76128 -5.78365 -24.1386 -4.12915 -6.19308 -24.1198 -3.20019 -6.80716 -23.6869 -3.86208 -6.73302 -24.5277 -4.29842 -7.61487 -24.2158 -4.68194 -7.74897 -23.3994 -5.1772 -7.82792 -22.6044 -5.69422 -8.29955 -21.7287 -5.40162 -9.20053 -21.7269 -4.95995 -9.61559 -21.3885 -5.82532 -9.40583 -22.2208 -6.30772 -8.84144 -21.5762 -6.93228 -9.45234 -22.3414 -7.29506 -9.29291 -23.1579 -7.94219 -8.7587 -22.4997 -8.51473 -9.21281 -21.7891 -9.12996 -8.4158 -21.1957 -8.97225 -7.70424 -21.2533 -9.64591 -7.53949 -22.0066 -10.3182 -7.0867 -22.4891 -9.51153 -6.42001 -22.5181 -8.70625 -5.73364 -23.131 -8.42925 -5.62286 -24.1254 -8.42003 -5.55654 -24.4012 -7.47736 -5.36575 -25.3531 -7.76003 -4.62712 -25.3239 -7.0576 -5.39373 -25.3294 -6.46031 -6.14548 -26.0025 -6.24019 -7.18077 -26.0112 -6.3566 -7.94806 -26.4781 -5.88337 -8.10677 -27.4499 -5.63721 -7.76294 -27.598 -4.65677 -8.04801 -27.7039 -3.66361 -7.55408 -26.8703 -3.49585 -8.36756 -26.3047 -3.64368 -9.3362 -26.5334 -3.76371 -10.2722 -26.3511 -3.5213 -11.1084 -26.7874 -3.18128 -11.2072 -27.4833 -2.421 -11.1454 -26.8236 -1.75476 -12.1061 -26.7984 -1.88993 -12.9958 -26.9171 -1.54549 -12.9284 -26.4632 -0.6782079 -12.3161 -25.7011 -0.5467779 -12.6028 -24.7218 -0.4264899 -12.6556 -25.3131 0.4292701 -13.4288 -25.5913 0.9645151 -14.2518 -25.0061 1.05274 -14.5052 -24.275 0.4051651 -14.0582 -24.4402 -0.4720799 -13.8082 -23.9312 -1.28918 -14.2319 -24.0508 -2.21962 -13.4274 -23.7871 -2.77572 -13.0865 -23.6087 -3.76133 -13.2707 -24.2856 -4.44047 -14.1406 -24.545 -4.14306 -13.7023 -25.292 -3.68761 -14.0386 -25.6951 -4.66843 -15.0433 -25.7142 -4.36276 -14.8269 -24.9302 -4.96897 -15.3868 -24.4189 -4.24 -15.2946 -23.4547 -4.27703 -16.2167 -23.2461 -4.50542 -16.9491 -23.7255 -4.28437 -17.4923 -22.9456 -3.88588 -16.6641 -22.621 -3.47284 -15.8232 -22.1554 -3.25514 -15.6458 -22.133 -2.29331 -14.9361 -21.7056 -1.77192 -14.2524 -21.8726 -2.49504 -14.81 -21.3205 -3.14853 -15.6495 -20.8727 -2.93704 -15.1703 -20.1984 -2.37891 -15.7081 -19.5312 -2.90227 -16.0183 -19.6339 -3.86371 -15.5461 -19.3737 -4.71793 -15.9658 -18.67 -5.29029 -15.8786 -18.2356 -4.38833 -14.9764 -18.2639 -4.73806 -15.3978 -17.4961 -5.15639 -16.3737 -17.0602 -5.34423 -16.3689 -16.5067 -4.53316 -16.9765 -16.3062 -3.72958 -17.7718 -15.7647 -3.83099 -18.1128 -14.8512 -3.57039 -17.2757 -14.4584 -3.25934 -16.6488 -13.8294 -2.72542 -15.6954 -14.1938 -2.6246 -15.408 -13.264 -2.36075 -15.1016 -14.0209 -1.82528 -14.6206 -14.0133 -0.9356809 -14.7685 -14.3374 -0.08821208 -15.6028 -14.7019 -0.5401639 -15.8735 -15.6247 -0.7069929 -16.1094 -16.6051 -0.5554309 -15.4691 -17.2226 -0.8694259 -15.6121 -17.9579 -0.1142679 -14.7342 -18.2186 0.1428551 -13.8853 -18.4837 0.5881911 -13.6303 -19.3868 0.3846621 -12.7315 -19.1541 0.1002611 -12.2785 -18.781 -0.7333489 -13.2788 -18.8959 -1.11139 -13.7198 -18.0232 -1.15812 -13.9843 -17.0465 -1.53942 -13.1229 -17.0146 -1.23949 -12.8273 -16.4642 -0.5199449 -13.0084 -15.8096 0.2088021 -13.1112 -16.4642 0.9113921 -13.6966 -17.2736 0.7385281 -14.6203 -17.2241 1.11258 -15.6273 -17.3534 1.23108 -15.9301 -16.3926 1.19328 -16.167 -15.4405 1.36317 -17.0425 -15.7469 0.9498541 -17.8629 -15.2182 0.8358491 -18.7588 -15.1483 0.3855941 -17.9444 -15.4757 -0.09787118 -17.9279 -15.6607 -1.11502 -18.9461 -15.5739 -1.04662 -18.43 -15.157 -1.78923 -17.8474 -14.5127 -1.43214 -18.6678 -13.8918 -1.53267 -19.3434 -14.5593 -1.22441 -19.9448 -13.9165 -1.67982 -20.3016 -13.2105 -1.06688 -19.544 -12.9206 -1.65768 -19.2227 -12.0052 -1.47468 -18.5778 -11.2056 -1.52814 -17.6521 -11.3824 -1.15417 -17.5059 -12.1155 -1.77241 -17.082 -12.3496 -0.8819149 -17.3913 -13.3242 -0.7079829 -16.5312 -13.8821 -0.6354939 -17.1352 -14.3784 -0.01819998 -18.0565 -13.9894 0.2101861 -18.8109 -13.3898 0.03182242 -19.7025 -13.5728 0.4303421 -19.4416 -13.3448 1.3898 -19.946 -13.9508 1.96492 -19.8015 -14.8146 2.48534 -19.207 -15.5789 2.27357 -19.587 -15.3801 1.33213 -19.9004 -14.9826 0.5038281 -20.5887 -14.5659 -0.1245599 -21.2919 -15.195 0.0079754 -21.8268 -16.021 -0.3667259 -21.0726 -16.6018 -0.2237009 -20.4022 -17.0561 0.3494221 -21.2696 -17.5183 0.6261871 -21.8865 -18.2366 0.2751361 -21.2799 -17.9099 -0.4315259 -21.9362 -17.6462 -1.23282 -21.6757 -16.8263 -1.53378 -21.7622 -15.8724 -1.85993 -22.3624 -15.0185 -1.81897 -22.3082 -14.0162 -1.81103 -22.6686 -13.6309 -2.63702 -21.9987 -12.9822 -2.25182 -21.1804 -13.2642 -1.7815 -21.6413 -12.8372 -0.9601729 -20.9596 -13.1269 -0.3035129 -21.3879 -12.6589 0.4356981 -21.4897 -11.9542 1.10496 -22.1817 -11.1654 1.00499 -22.5099 -11.821 0.2279191 -23.3536 -12.1516 0.6512961 -24.0348 -11.966 -0.1504829 -24.9269 -12.0707 -0.5337359 -25.6982 -11.4738 -0.05943088 -25.8534 -10.546 -0.3807949 -26.2806 -9.88787 -0.9417309 -26.5293 -9.23632 -1.67777 -26.0299 -9.47149 -2.56934 -26.6688 -10.1435 -2.90728 -26.6893 -10.3968 -3.94174 -27.2918 -10.5794 -4.72848 -27.3172 -10.5785 -5.7645 -27.8453 -11.4316 -6.02445 -27.3012 -12.2626 -5.75543 -27.961 -12.6693 -6.26681 -27.6374 -13.5663 -5.88558 -27.8772 -13.9462 -5.04422 -26.9319 -13.8126 -4.72627 -26.8369 -13.7678 -3.71823 -26.3681 -13.2233 -2.93366 -25.8073 -13.6273 -3.65242 -25.8385 -12.6274 -3.95244 -25.648 -12.1548 -3.07618 -24.6706 -11.8553 -2.97191 -23.7876 -11.4843 -2.94817 -22.8611 -11.8332 -3.13811 -22.5856 -11.2757 -3.9022 -22.2007 -10.4323 -3.64756 -21.2205 -10.1217 -3.53511 -20.7558 -10.3695 -2.65387 -21.0698 -9.534 -2.21001 -21.3796 -9.66503 -1.25807 -20.6337 -9.00032 -1.33058 -20.6194 -9.60706 -0.5632739 -19.6303 -9.61935 -0.4039059 -18.6638 -9.65056 -0.03480318 -17.9419 -10.1328 0.4292331 -18.3419 -9.8927 1.29877 -18.4619 -8.84966 1.2952 -18.8807 -8.79515 2.22778 -19.2998 -8.65813 3.09498 -19.1228 -9.57009 3.49961 -19.6879 -10.4124 3.83382 -20.1997 -10.8605 3.14083 -20.3136 -11.802 3.40431 -21.2096 -12.1021 3.03575 -22.0085 -12.1099 2.45198 -22.3444 -12.4324 1.57153 -22.1328 -13.336 1.24382 -22.187 -13.9264 0.4201471 -22.4608 -14.7866 0.07742082 -23.1895 -15.372 0.3312191 -23.1407 -15.7333 1.25453 -23.985 -15.3002 1.0789 -23.4603 -14.9585 1.89027 -22.4195 -14.9481 2.03992 -22.0306 -14.384 2.71218 -21.2537 -14.5147 3.27402 -20.962 -15.1406 2.48127 -21.1459 -16.0674 2.14959 -22.0446 -16.4505 2.1469 -22.3591 -17.1086 2.91305 -21.7114 -17.8626 2.95936 -20.8878 -18.1721 2.53366 -21.0181 -18.5609 3.42006 -21.4609 -19.3297 2.86831 -22.2704 -19.7644 2.33214 -22.7516 -20.4003 1.66228 -22.6713 -21.1695 2.3898 -23.3634 -21.931 2.29419 -23.9988 -21.8873 3.07666 -24.4284 -22.7043 2.67701 -25.3956 -22.5596 2.27951 -25.384 -22.1825 1.35644 -25.15 -22.2411 0.3211971 -25.2705 -21.6658 -0.5292969 -24.3142 -21.3541 -0.5466199 -23.588 -22.0542 -0.3334429 -23.5415 -23.0198 -0.4940779 -22.8746 -23.0371 0.2345871 -22.0312 -23.5227 -0.1970019 -21.8002 -24.3502 0.2218071 -21.2913 -25.0181 0.8299931 -22.1779 -25.3834 1.14798 -21.7446 -25.8786 0.3867981 -21.2067 -26.6895 0.6205601 -21.4681 -27.2797 1.40048 -22.2178 -27.8615 0.9611791 -22.2405 -28.5416 0.1671061 -22.0253 -29.1803 0.8594391 -21.1766 -28.7372 0.4869451 -20.7841 -28.9568 1.43094 -19.951 -28.4595 1.77823 -19.7445 -28.4781 2.8397 -19.0263 -28.9197 2.36393 -18.4804 -29.6721 2.79756 -17.9276 -28.8742 2.76709 -17.1634 -28.8814 3.35395 -16.4301 -28.6025 2.79021 -16.2542 -28.1459 3.61319 -15.4133 -28.4568 3.21062 -14.8826 -27.6954 2.93173 -15.42 -26.9724 2.6197 -15.3368 -26.6487 1.63176 -15.9499 -26.3703 0.8685331 -16.7825 -26.099 1.39732 -16.7679 -25.0995 1.27961 -17.4103 -24.4104 1.00427 -17.6339 -23.4168 0.6795921 -18.2092 -23.3152 -0.1660229 -18.7116 -22.4843 -0.05645268 -19.2455 -22.4944 0.6821191 -19.0494 -23.3193 1.14776 -18.8271 -24.0673 1.8293 -19.3946 -24.673 1.28536 -19.8999 -25.122 1.94779 -19.59 -25.8438 2.594 -20.438 -26.1358 3.04804 -20.492 -27.0984 2.87652 -21.006 -27.171 3.74725 -21.9065 -27.6414 3.91769 -21.3803 -27.6646 4.77227 -20.4668 -27.7852 5.20785 -19.4809 -27.8458 5.0824 -18.7737 -27.1688 4.96253 -18.5002 -26.7234 5.81214 -18.791 -25.9188 5.32324 -18.1779 -25.2414 5.05507 -17.2552 -25.4908 5.22652 -16.755 -24.6588 5.05159 -15.9359 -24.1429 5.46816 -16.0255 -23.6971 6.33737 -16.0763 -24.0009 7.22411 -16.2665 -23.7036 8.15069 -17.0089 -23.8093 8.8043 -17.9867 -23.6233 8.58075 -18.2505 -24.6264 8.59636 -19.1316 -25.0869 8.72933 -19.8966 -25.288 8.23042 -19.8349 -26.0441 8.86524 -20.3411 -25.2849 9.25834 -20.6439 -24.9364 10.1343 -20.551 -24.525 11.0441 -21.4969 -24.0495 10.9478 -22.174 -24.7832 10.6338 -22.15 -25.4921 11.3486 -21.2967 -25.4958 11.8533 -20.8683 -24.6807 12.1247 -21.2876 -24.2208 12.9058 -20.8946 -24.7068 13.7719 -20.3843 -24.826 14.6094 -20.0756 -25.0142 15.6003 -19.1647 -25.2685 15.4871 -19.1507 -25.9252 16.2526 -18.46 -26.4217 15.7307 -17.5974 -26.796 15.3835 -17.7285 -27.8052 15.1261 -16.6898 -27.6529 15.0499 -16.1205 -27.5356 15.8298 -15.4223 -27.898 16.416 -14.7248 -27.6752 15.7718 -14.7949 -26.7462 15.4272 -14.0963 -26.0387 15.4734 -13.3727 -26.642 15.1974 -12.577 -26.0112 15.1393 -12.4976 -26.1096 14.1154 -12.0212 -26.6609 13.447 -11.4641 -27.3502 12.9791 -11.1732 -26.5746 12.3464 -11.9641 -25.9724 12.0095 -12.5887 -25.3388 11.522 -11.891 -25.0539 10.8173 -11.1595 -24.7442 11.4336 -10.9504 -24.7667 12.4247 -10.2758 -25.0442 13.1675 -10.0852 -25.8759 13.7777 -9.73414 -25.8163 14.7002 -10.3942 -25.3477 15.1344 -10.4079 -24.3536 15.3628 -10.2915 -23.6999 14.6116 -9.616 -24.4156 14.2288 -8.8367 -25.0383 14.3016 -8.28542 -25.8505 14.5016 -8.54928 -26.7754 14.3833 -8.27389 -27.5484 14.9277 -8.77136 -27.3185 15.7689 -9.43977 -26.7603 15.3167 -9.95525 -27.5982 15.527 -9.83695 -26.9751 16.2811 -9.74588 -26.1794 16.7955 -9.16064 -25.3577 16.6046 -8.87783 -24.9774 17.4617 -9.38927 -24.4671 16.7778 -8.9587 -23.8486 17.3993 -8.34596 -23.5415 18.0924 -8.28692 -22.5797 18.3628 -8.82571 -21.7861 18.018 -8.83679 -20.8225 17.711 -9.13341 -20.6885 16.8397 -8.6825 -21.0573 16.0707 -7.75779 -21.4619 16.1724 -8.25928 -21.7776 15.3313 -8.00777 -21.4888 14.4278 -8.66338 -22.0989 13.9832 -8.59699 -22.8368 14.7242 -7.9489 -23.5298 14.9684 -7.9474 -23.7496 13.9386 -7.75646 -23.5032 12.9596 -7.3013 -23.1784 12.1014 -6.73028 -22.5745 11.5324 -6.09088 -22.1739 12.2073 -5.0975 -22.4724 12.0615 -5.4502 -21.5785 11.7142 -5.55647 -20.5279 11.7076 -4.64705 -20.6812 11.997 -3.81497 -20.2358 12.2813 -4.22566 -20.4078 13.1806 -3.63643 -20.014 13.9276 -3.76402 -19.5365 13.0476 -4.54926 -19.0236 13.4242 -4.01852 -18.3885 13.8635 -3.009 -18.3203 13.5332 -3.32447 -17.3593 13.8897 -3.64607 -17.0395 12.9544 -3.48975 -16.1523 12.6316 -3.24271 -15.7212 13.4922 -3.5622 -15.4342 14.4223 -3.45251 -15.7886 15.3171 -2.94998 -16.566 15.2095 -2.68328 -16.7032 16.215 -1.86329 -16.4068 16.6187 -1.01774 -16.7657 16.708 -1.31893 -16.5403 17.5676 -1.40879 -17.5514 17.5515 -1.49144 -18.5287 17.7754 -2.47682 -18.3334 17.9194 -3.35142 -18.2491 18.3514 -4.05306 -17.9338 18.8816 -4.28017 -16.925 18.9857 -5.14649 -16.6523 18.4404 -5.51375 -16.4576 19.4107 -6.26039 -16.1245 18.7398 -6.7835 -15.7449 19.5853 -6.73335 -14.8933 19.113 -7.44086 -14.3328 18.7276 -8.38266 -14.1805 18.3052 -8.92402 -13.3616 18.5627 -9.91936 -13.0741 18.5753 -9.51039 -13.0645 19.4945 -10.2088 -12.9559 20.2583 -10.6256 -13.6315 20.8839 -9.84254 -13.585 21.4074 -8.84855 -13.5125 21.4069 -7.90687 -13.2061 21.6585 -7.49944 -12.3354 21.9113 -8.48718 -12.0032 21.9556 -9.0501 -11.9312 21.1528 -8.72866 -11.0953 20.6901 -8.13003 -11.7184 20.2547 -7.53979 -12.4457 20.5002 -7.31046 -12.4291 19.5357 -6.28096 -12.2807 19.4151 -6.68411 -11.4193 19.6906 -7.22942 -10.9159 19.0336 -7.43427 -11.0755 18.0475 -7.24588 -10.3235 17.4425 -8.08474 -9.99685 17.799 -8.74957 -10.375 17.1267 -8.44614 -11.0217 16.4659 -8.5643 -12.0533 16.5326 -7.82108 -12.2382 15.8899 -7.86719 -13.1358 15.4483 -8.11702 -13.2102 14.4599 -7.3126 -13.523 14.0102 -7.54363 -14.4589 13.6775 -8.40102 -14.3665 13.097 -8.97345 -13.7431 12.5149 -8.22489 -13.1769 12.8112 -8.00734 -12.3399 12.4024 -7.45971 -12.5357 11.55 -7.45708 -11.533 11.3592 -8.34365 -11.2467 11.748 -8.50544 -10.5063 11.0988 -9.22485 -10.8844 10.6334 -10.1115 -11.4336 10.3926 -10.9116 -10.9354 10.06 -10.8677 -10.6725 9.11123 -10.4092 -9.78053 9.28422 -11.1568 -9.14266 9.61878 -10.8724 -9.14005 10.5646 -10.1444 -8.68249 9.99815 -10.6345 -8.02527 9.36645 -9.73417 -8.31715 9.05193 -8.97903 -8.71486 8.37146 -8.61166 -9.3655 8.99798 -8.38508 -10.1196 8.37292 -8.50095 -10.9778 8.60855 -8.57785 -11.2776 9.54937 -7.92689 -10.4292 9.64216 -7.10824 -10.5464 9.11218 -6.32802 -11.2054 8.97182 -5.46552 -11.466 9.22452 -4.87134 -11.8631 8.56787 -3.99609 -11.2656 8.45961 -3.01342 -11.3284 8.57613 -2.87867 -12.2882 8.29066 -3.14948 -12.89 9.05516 -2.94406 -13.0203 10.0044 -2.92683 -12.0918 9.69697 -3.12245 -11.9106 10.6366 -2.57815 -11.3921 11.3485 -3.47328 -11.9014 11.707 -3.84817 -10.9472 11.612 -4.49184 -11.0334 10.8553 -5.00703 -11.319 11.6533 -5.19056 -12.2663 11.3344 -5.22574 -12.5839 12.2506 -4.37922 -13.1056 12.3643 -3.62585 -13.7446 12.5707 -4.05736 -14.5955 12.7784 -4.12227 -15.1531 11.9105 -3.42155 -15.6174 11.332 -3.04971 -15.281 10.5032 -2.75834 -14.3372 10.8391 -2.52366 -14.1306 11.7973 -1.78895 -14.5328 11.2112 -0.983698 -14.1231 11.4176 -0.349877 -14.8904 11.1176 -0.182532 -14.3915 10.2139 --0.487721 -15.1765 10.2578 --0.02521483 -15.9842 10.2623 -0.426329 -16.9043 10.0091 -0.510958 -17.524 9.24528 -0.289357 -17.4452 8.33545 --0.62125 -17.9137 8.34531 --0.92016 -18.8785 8.41346 --0.157073 -19.3749 8.80904 -0.12156 -19.8885 8.00061 -0.926731 -20.0638 7.41023 -1.56109 -20.3813 6.76297 -1.59479 -21.4031 6.7881 -2.11737 -21.5066 7.621 -2.71854 -20.7215 7.36752 -2.69648 -20.4448 6.37988 -2.97059 -19.5034 6.1049 -3.19111 -20.1283 5.40746 -2.72582 -19.8394 4.51249 -3.35648 -20.2533 3.80942 -3.91846 -20.8786 4.34885 -4.73567 -21.4057 4.41744 -4.94295 -22.1461 5.15118 -5.36638 -22.6877 5.8905 -5.36057 -22.283 6.85552 -6.14272 -22.6075 7.29 -5.49014 -22.0743 7.9857 -4.77355 -22.2507 8.64712 -4.59929 -21.3244 8.18087 -4.4128 -20.9343 9.05105 -4.00931 -20.271 9.68311 -4.18636 -20.8606 10.4832 -3.52748 -20.6795 11.1372 -3.67775 -21.4143 11.8605 -2.72411 -21.6661 11.6562 -2.23315 -21.4211 12.5282 -1.30569 -21.6984 12.2697 -0.511651 -21.2135 11.8628 -0.727752 -20.2274 12.01 -0.203149 -19.3972 12.0728 -0.09454317 -19.0587 11.156 --0.731489 -18.8116 10.5601 --1.13355 -19.7471 10.8956 --1.13625 -19.7973 12.0258 --2.13004 -19.8529 12.1228 --2.35248 -19.9447 13.1017 --2.56359 -20.3278 13.9229 --3.52899 -20.5741 13.9039 --3.20592 -20.7879 14.8715 --3.03317 -21.2225 15.7798 --2.04115 -20.8163 15.8413 --2.51995 -19.9016 15.9421 --2.25386 -20.4716 16.7763 --2.58126 -19.502 16.9599 --2.99606 -18.9402 17.6544 --3.75142 -19.1427 18.1774 --3.89274 -19.7418 17.3956 --3.83718 -20.4726 16.7726 --3.59694 -20.1886 15.8734 --3.53188 -19.3401 15.3232 --3.42116 -18.5874 14.6788 --3.47818 -17.8908 15.3681 --3.69962 -17.0456 15.7799 --3.60226 -17.1214 16.803 --4.52915 -16.8144 17.0444 --5.17232 -17.4951 17.432 --6.02679 -17.0775 17.0122 --5.91278 -16.1131 17.1455 --5.58183 -15.5235 16.3872 --4.87733 -14.8155 16.6282 --3.88667 -14.7306 16.7006 --2.95585 -14.8324 16.4812 --2.07532 -14.5498 16.1837 --1.74039 -13.7238 15.7688 --2.3876 -13.0543 15.5766 --2.48842 -12.1104 15.8763 --2.99133 -12.5475 16.5964 --2.07439 -12.449 16.798 --1.48698 -11.7053 17.1485 --1.3772 -11.2062 18.03 --1.44161 -11.5151 18.9582 --0.883796 -10.8524 19.4217 --0.04533693 -10.3877 19.2196 -0.722677 -10.3485 19.9142 --0.275641 -10.3497 20.2333 --0.120381 -9.88502 21.1354 --0.155147 -8.86607 21.1694 --0.398836 -8.6596 20.1953 --1.31348 -9.09144 20.526 --1.0724 -8.79301 21.5162 --1.67865 -7.9615 21.816 --2.24717 -8.0331 20.935 --2.57366 -8.536 20.2063 --2.45118 -9.23311 19.5752 --2.11305 -9.69347 20.4748 --3.07362 -9.84566 20.16 --3.11701 -9.61546 21.0986 --3.07627 -10.5968 21.1165 --2.73372 -11.5206 20.8974 --3.66424 -11.3411 20.6028 --3.6691 -11.3585 21.5878 --3.56405 -12.3497 21.7751 --3.76211 -11.7651 22.5837 --4.16287 -11.6593 23.5212 --3.9422 -10.9827 24.1632 --3.12398 -11.4467 24.4711 --2.49831 -10.6606 24.4244 --2.17372 -11.3971 23.7481 --2.28378 -11.9994 22.9053 --1.3459 -12.0527 22.7396 --1.73202 -11.1746 22.6219 --2.28385 -11.6767 21.9318 --1.87691 -12.1095 21.0784 --1.66537 -12.8039 20.3592 --0.919531 -13.2308 20.995 --0.238483 -12.8648 21.6475 --0.887125 -13.1498 22.3188 --1.56417 -13.8354 22.1026 --1.73772 -14.7922 22.0992 --1.3094 -15.6271 22.3542 --0.563854 -16.2563 22.1296 --0.314718 -16.3338 21.2568 --0.726518 -17.1734 20.8897 --0.687158 -17.2034 21.8433 --0.283559 -18.0268 21.5059 -0.644767 -17.9099 21.1192 -1.07629 -17.9749 20.2271 -1.20677 -17.3517 19.4042 -1.63976 -16.4553 19.4062 -2.05572 -17.1223 20.0042 -2.08222 -17.9053 20.6089 -1.96049 -18.9481 20.6965 -1.86238 -19.1541 21.6246 -2.57664 -19.7236 21.9544 -2.02057 -20.1147 21.2286 -1.99923 -21.1137 21.0176 -2.92451 -21.3165 20.667 -3.43831 -20.5578 20.8268 -3.92248 -21.1316 21.525 -3.95029 -21.7969 20.7599 -4.68446 -22.5021 21.0377 -5.1662 -22.5768 20.1116 -6.05858 -22.7796 20.1429 -5.95602 -22.3573 19.1769 -5.55935 -21.5817 18.6324 -6.19474 -20.6881 18.7728 -5.82104 -20.0473 18.0594 -4.9587 -20.2672 17.7887 -5.13317 -20.3295 16.8372 -5.74665 -19.5629 16.5781 -6.17084 -18.7745 17.0635 -7.02757 -19.2467 17.1907 -7.57209 -19.7236 17.8469 -7.20697 -18.7506 18.0984 -6.49636 -18.0252 18.2162 -6.08127 -18.3514 19.0421 -5.88614 -17.5378 19.5884 -6.43055 -17.9569 20.3623 -7.13409 -18.07 19.6695 -7.15509 -18.9528 19.2737 -7.36426 -19.0645 20.2216 -7.68241 -18.1859 20.6268 -8.45819 -17.5782 20.811 -8.82659 -16.6844 20.5851 -9.58608 -16.5182 19.9648 -10.0536 -17.0076 19.2215 -9.38029 -17.6977 19.4582 -9.12926 -18.5815 19.7412 -9.36154 -18.1427 20.6198 -9.08495 -18.6725 21.3944 -9.20592 -19.6284 21.8638 -8.94908 -19.4346 22.7851 -9.10099 -19.8638 23.6582 -9.83014 -20.5643 24.0045 -10.4017 -20.0854 23.3843 -10.665 -20.9564 23.0464 -11.2765 -21.3427 23.7143 -11.9089 -20.4571 23.46 -12.1299 -19.8461 24.2137 -11.406 -20.0737 24.8813 -11.4048 -21.0335 25.2286 -10.484 -21.3096 24.8976 -10.8939 -22.0786 24.47 -11.8479 -22.1191 24.682 -12.6113 -22.747 24.8006 -13.4038 -22.6446 24.1272 -13.9955 -22.3636 24.9536 -14.3499 -21.5832 24.5166 -13.3456 -21.6076 24.1277 -13.0979 -21.9365 23.1578 -12.7753 -21.2379 22.561 -11.8386 -21.522 22.7025 -11.1832 -22.086 22.1349 -11.2033 -23.0387 22.0842 -11.6319 -22.8839 21.2018 -12.3931 -22.3136 20.8151 -12.6838 -21.342 20.6859 -12.4753 -20.7889 19.9208 -12.358 -19.8292 20.2162 -12.608 -19.8608 21.2324 -12.7573 -20.7668 21.4824 -13.5349 -21.3071 21.9571 -14.2206 -21.4669 21.2327 -14.6844 -20.5766 21.4973 -15.5451 -21.1126 21.5673 -16.3331 -20.8771 22.0152 -16.4887 -20.7115 21.0798 -16.4753 -19.6943 20.8239 -17.017 -18.9361 20.7536 -17.0839 -18.1424 20.0516 -16.6196 -17.8908 19.271 -17.3481 -17.2856 19.5987 -17.6015 -16.3245 19.3892 -18.2637 -16.515 18.6093 -18.8972 -16.7152 19.3532 -19.149 -16.9126 20.2679 -19.1213 -15.8599 20.3028 -19.1691 -15.2992 19.4411 -20.0077 -15.2174 18.9398 -20.7334 -15.3558 18.1614 -21.3918 -14.9189 18.8316 -21.7751 -15.1778 19.6513 -22.5664 -14.6626 19.3996 -23.1363 -13.8811 19.4779 -23.8363 -13.7466 20.1906 -24.6831 -13.6351 20.716 -25.1917 -13.5184 19.799 -24.8857 -12.5526 19.4906 -24.0378 -12.9664 19.2276 -23.9718 -12.1718 18.6839 -24.7984 -12.3131 18.1317 -24.5179 -12.7572 17.219 -23.6641 -13.0256 16.7891 -22.8601 -13.2596 16.3115 -22.1463 -12.8607 16.8845 -21.9545 -13.8343 17.0275 -21.3383 -13.5781 17.7667 -20.8421 -12.8318 18.1114 -21.1646 -12.7559 19.0344 -20.2453 -12.753 19.5639 -20.392 -13.5071 20.1391 -19.3867 -13.4921 20.1104 -18.8311 -12.9179 20.7251 -18.5822 -12.533 21.6275 -17.9009 -12.7794 22.347 -18.3535 -12.3008 23.0647 -18.1534 -12.8587 23.8886 -17.8768 -11.888 23.9256 -17.2454 -11.1537 24.2782 -16.9861 -10.3368 23.7688 -16.2263 -10.1692 23.166 -16.9364 -9.64589 22.5587 -17.8934 -9.98029 22.7825 -18.5073 -10.7437 22.5333 -18.6662 -10.8285 21.55 -18.1385 -11.0337 20.7673 -17.2119 -10.8653 20.6867 -17.5411 -11.8113 20.7835 -17.8319 -12.4988 20.0736 -16.9891 -12.4385 19.6311 -16.949 -13.0697 20.4184 -17.2994 -13.9314 20.47 -17.013 -14.7956 20.0668 -16.5245 -15.5763 19.6975 -16.8172 -16.4343 20.0732 -16.9008 -16.9131 20.9123 -17.1395 -17.1486 21.8485 -16.2155 -17.446 21.766 -15.84 -17.3172 20.8946 -15.7544 -16.3353 20.9507 -15.084 -16.9566 20.6236 -15.0563 -17.0351 21.6557 -14.2611 -16.56 21.267 -13.7119 -17.3341 21.0813 -14.0032 -18.2219 20.7918 -14.1827 -17.7155 19.9801 -14.8071 -18.0006 19.3217 -13.9015 -17.9622 18.9251 -13.8647 -18.8302 19.3034 -13.9886 -19.8378 19.2192 -13.6881 -20.8305 19.0936 -14.2408 -21.5953 19.1167 -14.1795 -21.2806 18.2367 -13.961 -20.9777 17.2919 -12.9984 -21.1419 17.3934 -12.9449 -22.1265 17.5642 -12.1897 -22.1434 16.9328 -12.1466 -21.8726 15.9481 -12.2631 -20.9671 15.5316 -13.0767 -21.1027 16.0921 -14.0103 -21.58 15.929 -14.7488 -20.9708 15.7604 -15.7524 -20.8953 16.0837 -16.5955 -20.4021 15.9606 -16.6673 -19.7381 15.1495 -16.6776 -19.8394 14.1602 -16.9467 -18.8654 14.1286 -17.3126 -18.0408 13.7169 -18.163 -17.8 13.3223 -17.6048 -17.0148 13.3057 -16.7001 -17.2743 13.3981 -15.9934 -17.4642 14.0808 -16.0506 -16.5445 13.671 -16.6927 -15.7958 13.5902 -16.7102 -14.8682 13.0852 -17.3312 -14.904 12.2556 -16.892 -15.4251 11.4074 -16.4407 -14.9629 10.64 -16.5951 -13.97 10.2789 -16.2226 -14.2067 9.36569 -16.0579 -13.259 9.61267 -15.4941 -12.5795 9.24718 -15.0405 -12.3893 8.37385 -14.8678 -11.9637 7.49552 -15.8046 -12.0011 7.82147 -15.7344 -12.4509 6.98807 -16.2573 -11.5495 7.02433 -16.8516 -11.7195 7.85075 -17.4926 -11.2114 7.2006 -17.3796 -10.9185 8.1573 -17.3381 -9.96655 8.08764 -18.1638 -9.70784 8.626 -18.6871 -9.62755 7.74275 -19.2636 -9.78113 8.59048 -19.1916 -10.5655 9.18979 -19.3419 -9.84208 9.9307 -19.5212 -10.4772 10.5838 -19.3432 -11.3814 10.3235 -19.2035 -11.7701 11.2988 -20.0921 -11.9469 11.5627 -20.3036 -12.4272 12.4377 -20.759 -12.5489 13.4215 -21.4393 -12.7268 14.1906 -22.2976 -12.2942 14.3001 -22.1225 -12.9654 14.9431 -22.9193 -13.5844 14.6886 -23.2896 -13.3093 13.8467 -23.5904 -12.4174 13.447 -23.8179 -11.7742 12.6955 -24.3107 -12.5087 12.2077 -25.0717 -13.0803 11.9282 -25.0339 -14.0096 12.4347 -24.6784 -13.4501 13.2196 -25.3362 -14.1002 13.7278 -24.6905 -14.7766 14.0832 -23.8287 -15.2453 13.8774 -23.2197 -16.0523 14.0253 -23.4218 -16.9241 13.5838 -23.944 -17.4614 12.9731 -23.2524 -16.9649 12.52 -23.6196 -16.7557 11.6996 -23.6712 -16.901 10.6909 -23.4716 -17.6184 9.9473 -22.651 -17.2921 10.3637 -22.2779 -17.2728 11.2573 -21.5749 -17.5074 11.9836 -22.3203 -17.9341 12.5139 -22.9683 -18.4001 11.7951 -22.2801 -19.1681 11.7142 -21.4053 -19.5119 11.3777 -20.3853 -19.7087 11.2918 -19.7 -18.9576 11.2215 -19.9345 -18.3873 12.0063 -19.126 -18.6082 12.6463 -18.4042 -19.2117 12.7478 -18.4064 -19.537 13.7406 -18.9951 -18.7281 13.7091 -19.9867 -18.6716 13.7247 -20.3909 -19.4955 13.3431 -19.8536 -20.3243 13.2528 -20.0922 -20.3937 14.1656 -20.8351 -21.021 13.8194 -21.8029 -20.7591 13.7759 -22.1945 -19.8114 14.0123 -21.3909 -19.3841 13.6528 -21.4389 -18.6875 14.4882 -21.2089 -17.6722 14.6267 -21.0576 -17.0236 15.435 -20.9377 -16.9582 16.4135 -20.0306 -17.2898 16.3151 -19.9979 -17.9765 15.6103 -19.0703 -18.3448 15.218 -18.9522 -17.9068 16.0775 -18.4495 -17.2381 15.6299 -18.5126 -16.6148 16.4152 -18.9441 -15.9439 17.0217 -18.9546 -14.9959 16.8168 -19.8685 -15.4745 17.0768 -20.4988 -15.0382 16.4345 -21.2408 -15.2863 15.8088 -20.3418 -15.4428 15.4217 -19.3418 -15.5429 15.2366 -18.5666 -15.3721 15.7669 -18.6128 -14.5689 15.1505 -17.6924 -14.7383 15.3969 -17.6759 -14.2959 14.4667 -18.017 -13.4109 14.7782 -17.3507 -12.6884 14.9489 -17.6567 -12.599 13.998 -18.055 -11.7295 13.8002 -18.0592 -11.1975 14.7344 -18.0324 -10.5216 14.0607 -17.0804 -10.8654 14.1813 -16.5297 -10.7453 15.0037 -15.8667 -11.3827 14.5954 -15.2078 -11.8968 13.9977 -16.0661 -12.1083 13.5856 -16.9583 -11.992 13.0238 -17.3693 -12.7447 12.6157 -18.3004 -13.0276 12.3623 -19.228 -13.2511 12.3478 -20.0066 -13.863 12.5413 -19.8407 -13.0829 13.1521 -19.6586 -13.8112 13.8225 -19.5386 -13.6666 14.7871 -19.371 -12.9435 15.3981 -19.8265 -12.0696 15.4102 -19.6467 -11.1406 15.4782 -19.8935 -10.5029 16.1671 -19.8266 -9.59691 16.7205 -18.973 -10.1647 17.0347 -18.9617 -9.82738 15.9814 -18.1814 -10.0477 15.4821 -17.7759 -10.8876 15.7384 -17.239 -10.7221 16.5414 -16.283 -10.4647 16.2948 -16.0111 -11.2631 16.8735 -15.6391 -10.6704 17.6561 -14.8049 -10.9685 17.141 -13.9673 -10.7704 16.6961 -14.1578 -9.88572 17.1298 -14.8519 -9.48887 16.5275 -14.809 -9.99201 15.6258 -15.4492 -9.86722 14.8889 -15.1049 -8.91151 14.9435 -15.2064 -8.76762 13.9486 -14.2364 -8.49475 13.7716 -13.4154 -8.41747 14.3545 -12.6618 -9.01112 14.7628 -13.4119 -9.69315 15.0531 -12.789 -10.0758 14.302 -13.0901 -11.0416 14.05 -13.6467 -10.5281 13.4598 -14.448 -10.1921 13.0633 -15.2656 -9.63232 13.2552 -15.1947 -9.39696 12.3088 -15.0809 -10.3276 12.1609 -15.5845 -11.1246 11.6976 -15.5366 -11.9679 12.2144 -15.4046 -12.7256 12.8154 -15.0312 -13.5068 13.3091 -14.9211 -14.4679 12.846 -15.4172 -15.0429 13.4713 -15.3059 -15.2083 14.4182 -15.0825 -15.1953 15.3606 -14.8733 -15.1789 16.3378 -14.0172 -15.4629 15.892 -14.0328 -15.7429 16.8752 -14.0154 -16.6565 17.4312 -13.6074 -17.526 17.7289 -13.4315 -16.7809 18.4251 -12.6991 -17.1439 18.9118 -11.7846 -17.6336 19.1287 -11.2129 -18.3364 19.171 -11.6321 -18.445 18.2921 -11.2596 -19.1415 17.7841 -10.1679 -19.0529 17.7276 -9.36545 -18.9156 17.2041 -9.11291 -18.8502 16.3785 -8.56703 -18.1747 15.871 -7.67693 -18.4741 15.6254 -6.82792 -18.5693 15.0797 -7.13856 -19.5326 15.0178 -6.81154 -20.4277 15.261 -5.85982 -20.2459 14.8552 -6.31378 -19.7093 14.1526 -6.75981 -19.8836 13.3496 -7.50936 -19.2474 13.2306 -7.8768 -18.3566 13.5514 -8.58354 -18.2965 14.2789 -8.17163 -17.3733 14.5608 -8.99199 -16.7854 14.8231 -9.89586 -16.346 14.5029 -10.0455 -15.3727 14.5434 -10.6426 -15.7623 15.2176 -11.4251 -15.5659 14.6038 -10.7794 -15.4679 13.855 -11.092 -14.5143 13.7338 -11.7003 -13.6937 13.7896 -11.6803 -13.1079 12.9605 -11.3886 -12.2086 12.7621 -11.4904 -11.9169 11.8261 -11.0048 -12.684 11.425 -11.2882 -13.6325 11.2094 -11.3929 -13.6703 10.2234 -10.549 -14.0549 9.93925 -9.53525 -14.08 10.0611 -9.40973 -14.7187 10.7889 -8.67742 -14.5854 10.1567 -8.6079 -13.673 10.7156 -8.83867 -13.2266 9.82935 -9.36943 -12.459 9.61909 -9.83852 -11.946 8.86 -9.90208 -11.8822 7.87916 -10.333 -12.3184 7.07397 -10.5024 -11.9338 6.19152 -10.7005 -11.0583 6.32286 -9.94586 -10.3408 6.31861 -9.61294 -9.51184 5.89239 -8.80395 -9.4756 5.36395 -9.07378 -9.71021 4.36965 -9.12608 -10.5007 3.72301 -10.0084 -10.4745 3.30404 -10.3092 -11.3538 3.68395 -10.9156 -12.105 3.27582 -10.5321 -12.9242 2.97742 -9.98694 -13.8338 2.90952 -9.89586 -14.7708 3.20697 -10.223 -15.3217 2.46526 -9.97844 -15.6924 1.56889 -9.82954 -15.655 0.5727841 -8.81993 -15.5104 0.4303571 -8.12205 -15.8642 1.16059 -7.65754 -16.3617 1.86615 -8.05168 -15.6867 2.56303 -8.96663 -15.6841 2.97414 -8.38208 -15.6266 3.7878 -8.38646 -16.3482 4.48296 -8.34792 -16.3616 5.46223 -7.42414 -16.1066 5.66418 -7.18402 -17.0657 5.41715 -6.62461 -17.4258 4.63916 -5.72735 -17.7633 4.91671 -6.04854 -18.4171 5.53724 -6.92644 -18.7474 5.87321 -7.83783 -18.4838 5.71531 -8.63633 -19.0707 5.3145 -8.55091 -18.3936 4.51782 -8.55368 -17.8895 3.73108 -8.53316 -16.9447 3.4305 -8.58464 -17.2938 2.53332 -8.26622 -18.2862 2.72688 -8.69252 -18.9669 2.09442 -9.58921 -18.6614 2.38267 -10.015 -19.3036 2.97027 -9.41062 -20.1496 2.79166 -8.57742 -20.661 2.49731 -7.67804 -20.8562 2.99244 -8.46565 -20.3121 3.36645 -7.66677 -20.1688 3.88434 -7.11442 -19.8842 3.09391 -6.16439 -20.1766 3.25063 -5.57399 -20.219 2.50907 -5.78972 -19.9494 1.49832 -5.88044 -20.8214 0.9294851 -6.79247 -20.5141 0.6326911 -6.90932 -20.929 1.57167 -7.02635 -19.8802 1.67481 -6.44519 -19.1283 1.26306 -6.07805 -18.2226 1.63827 -6.93756 -17.8568 1.37767 -7.52422 -17.9504 0.6069281 -8.05136 -17.3317 1.18247 -9.01215 -17.5457 1.31852 -8.76324 -17.9482 0.4874391 -9.34989 -17.1743 0.02438652 -9.53369 -17.7135 -0.8989129 -9.11113 -18.5564 -1.18454 -9.12063 -18.5801 -2.12252 -8.19189 -18.6962 -2.49704 -7.72058 -18.3817 -1.70593 -6.88454 -17.9556 -1.25368 -6.39212 -18.8045 -0.9549159 -5.40056 -18.6443 -0.6043179 -5.76756 -17.8181 -0.2791149 -6.45936 -17.0981 -0.3282179 -6.24922 -16.5816 0.4280381 -5.86086 -15.6625 0.4950001 -5.34167 -14.8808 0.1436271 -4.4163 -14.9781 0.5095771 -3.52097 -14.8934 0.9120841 -2.56613 -15.0007 0.5170031 -2.69676 -14.5501 -0.3931389 -3.61927 -14.2219 -0.6819869 -3.49604 -14.4886 -1.70499 -4.44689 -14.569 -1.85275 -5.46509 -14.261 -1.75316 -5.30193 -13.4384 -1.17463 -4.94002 -12.6662 -1.62725 -4.4606 -11.8436 -2.0563 -3.58696 -11.7742 -2.47962 -3.04633 -10.9882 -2.06609 -2.16696 -10.3849 -2.01831 -2.77371 -9.81974 -1.44902 -2.72412 -8.79897 -1.29942 -3.04439 -7.87375 -1.35128 -3.37105 -8.10331 -0.4720199 -3.52928 -7.29553 0.06062072 -4.43624 -7.81644 0.1750971 -5.3716 -7.99339 -0.1238339 -4.86472 -8.51695 0.6218711 -4.75794 -8.92904 1.522 -4.45678 -9.73844 1.15905 -3.58662 -9.74819 0.7958001 -2.63399 -9.70525 0.4238561 -2.72948 -8.82313 1.02986 -2.68862 -8.46011 1.95835 -2.18554 -8.77372 2.78064 -2.68466 -8.23363 3.47681 -2.77345 -9.16168 3.89821 -1.84386 -9.18165 4.36558 -1.39328 -8.28059 4.51542 -0.968436 -8.81984 3.91246 -0.802599 -9.82113 4.1676 --0.02486293 -10.1202 4.67014 --0.651518 -10.7537 4.68958 --0.956516 -10.4936 3.77723 --0.825304 -9.55982 3.42885 --1.02781 -9.3845 4.36568 --0.806224 -8.97987 5.22866 --1.79465 -8.77246 4.90286 --2.11381 -7.86269 4.62875 --1.22366 -7.47424 4.36551 --0.74966 -6.64657 4.08254 --0.949338 -6.35999 4.95726 --1.70868 -5.73927 4.7297 --2.283 -6.5991 4.55773 --3.09428 -6.06446 4.35293 --3.09335 -5.74098 3.43666 --3.44008 -4.9789 2.90646 --2.62854 -5.27466 2.42413 --2.31504 -6.05232 1.97806 --2.92725 -6.84625 2.09162 --2.49054 -7.03937 2.95113 --2.92687 -7.98405 3.16055 --3.66632 -7.73651 2.505 --3.21562 -8.07139 1.64681 --2.56948 -8.88732 1.5952 --2.90609 -8.53022 0.6664551 --3.6014 -7.85205 0.5155561 --4.09777 -8.37627 -0.1241289 --3.39339 -8.66398 -0.7305609 --2.85558 -9.48611 -0.4090389 --3.39205 -10.3435 -0.3048929 --3.84741 -10.2002 0.5347171 --3.83694 -10.4713 1.49354 --4.3124 -11.2275 1.89103 --3.62379 -11.5485 1.24503 --4.06218 -11.8028 0.4132911 --4.53541 -12.1938 -0.3112359 --5.22387 -12.3154 0.4226701 --5.90488 -12.9413 0.3303431 --5.98504 -12.5189 -0.5238559 --6.52169 -11.7291 -0.5247459 --6.0407 -10.9634 -0.4622349 --6.85452 -10.8095 0.01692222 --6.95415 -9.94634 0.5340851 --6.78644 -10.2546 1.47959 --7.11856 -10.9133 2.20646 --7.07923 -10.2242 2.91758 --6.48974 -9.6592 3.56758 --5.89954 -9.60204 2.79483 --5.42269 -9.76789 1.94793 --5.82685 -8.9612 1.55245 --6.78315 -8.98944 1.77369 --7.44912 -8.73456 1.12132 --7.33977 -7.75091 0.9030411 --6.83556 -6.87448 0.9853161 --7.83568 -6.79408 1.05395 --8.33363 -7.27487 0.2438741 --9.14178 -6.72569 0.4610531 --9.32293 -6.21423 1.28966 --9.95009 -6.33195 2.04751 --10.9632 -6.49091 1.73494 --10.6126 -7.40076 2.05154 --9.8087 -7.82985 2.54267 --9.58993 -7.71068 3.50286 --8.86256 -7.62766 2.83804 --8.31545 -8.19324 2.32049 --7.85709 -8.23699 3.24886 --7.54141 -7.32521 3.12105 --7.58713 -7.27306 2.1036 --8.33422 -6.61655 2.36262 --8.23622 -5.62875 2.38001 --8.92724 -5.26198 1.74788 --8.57077 -4.40053 2.05091 --7.68166 -4.82536 1.79214 --7.56074 -3.94514 1.2962 --7.02902 -4.63888 0.6917681 --6.89635 -5.60447 0.3935881 --6.93835 -6.37077 -0.2811859 --6.57045 -6.18362 -1.16533 --5.94403 -6.93639 -1.0336 --5.50206 -6.3275 -0.3962679 --5.81484 -6.80342 0.4559041 --5.1477 -6.71311 1.15813 --5.17986 -6.98153 2.13128 --5.47799 -6.99445 3.0306 --6.06193 -6.88907 3.82961 --5.7292 -7.81512 4.09145 --6.06185 -8.67253 4.5227 --5.32488 -9.30201 4.37926 --4.84095 -8.86603 3.64501 --4.1442 -9.10766 2.90698 --3.54038 -9.78693 2.51664 --2.80982 -9.22292 2.90278 --2.76838 -10.0224 3.53774 --3.29812 -10.6565 2.92661 --2.52994 -11.1735 2.94338 --2.5766 -11.8505 3.63434 --2.26721 -11.5252 4.47654 --1.33307 -11.9829 4.42335 --0.604949 -11.9485 3.79041 --0.008740175 -11.16 4.05818 -0.784221 -11.6463 4.34085 -1.20967 -11.4257 3.39496 -0.60522 -11.1084 2.61976 -0.953801 -10.1846 2.71746 -1.88379 -10.5568 2.57629 -2.32579 -11.4941 2.59775 -2.41332 -11.5368 3.61758 -3.15108 -10.8303 3.37661 -3.23791 -10.4003 2.5418 -3.58369 -9.78406 1.89461 -2.67428 -10.1386 1.78762 -2.76005 -10.8251 1.06218 -2.39452 -11.2342 0.2038461 -1.62523 -10.5995 -0.02234418 -1.09516 -10.3402 -0.8112679 -0.310965 -10.7151 -1.28205 --0.668973 -10.3773 -1.26038 --0.448411 -10.9059 -2.11342 --0.202195 -10.0445 -2.57396 -0.179368 -10.0229 -3.41043 -1.0614 -10.2078 -3.77937 -1.06291 -9.59588 -2.92962 -1.27462 -8.65588 -3.09743 -2.22469 -8.78504 -3.56648 -2.0404 -8.19573 -4.2823 -2.33269 -7.53773 -4.9925 -3.20344 -8.01731 -5.11762 -4.01833 -7.93433 -5.6313 -4.05205 -7.44407 -6.49468 -4.13812 -6.74665 -5.89565 -3.50021 -6.297 -6.52848 -2.68425 -6.41716 -6.97116 -2.15217 -6.08391 -6.13965 -2.15548 -5.15873 -5.82287 -1.63476 -4.24018 -5.77109 -2.07633 -4.18104 -4.79978 -1.57298 -4.65904 -4.06422 -1.30034 -5.47744 -4.58232 -0.332169 -5.7058 -4.77863 --0.07058293 -5.01856 -4.14365 --0.05865913 -5.0647 -3.17646 -0.369245 -5.8602 -2.75756 -0.689674 -6.20752 -3.60056 -1.39506 -6.66806 -3.1438 -2.01419 -5.91681 -3.24544 -2.44815 -6.47211 -2.56876 -2.89941 -7.32893 -2.83356 -3.88571 -7.40189 -2.8306 -4.01406 -6.75963 -3.51751 -3.05184 -6.6754 -3.6425 -3.21524 -5.89241 -2.94354 -3.65139 -5.199 -2.30594 -4.0877 -4.43393 -1.82111 -3.059 -4.20825 -1.78038 -3.0879 -3.26638 -1.38515 -2.41525 -3.83137 -0.8495179 -1.81672 -3.62336 -1.6425 -1.04267 -3.50899 -2.17002 -0.441666 -2.6975 -1.9169 -0.869322 -2.93023 -1.09212 -0.879904 -3.45249 -0.2173289 -0.09999727 -4.00713 -0.3587009 --0.07822283 -3.23549 -1.05643 --0.428106 -2.37988 -0.7775749 --0.883838 -1.50207 -0.5620249 --1.18272 -2.24607 0.1411291 --0.722347 -2.18612 1.05283 -0.128696 -2.08644 0.5852701 -1.12233 -2.09671 0.6109281 -1.91318 -2.26381 0.07968072 -2.68129 -1.65855 0.3573331 -3.37601 -1.64886 1.00098 -2.63449 -1.91881 1.61951 -1.90728 -2.6326 1.63034 -2.24899 -3.23308 2.31808 -2.9137 -3.93897 2.41619 -3.0301 -3.53573 3.44249 -3.67235 -3.86698 4.08904 -3.48488 -4.50229 4.84306 -3.97706 -4.60086 5.79375 -4.06978 -5.5768 5.71723 -4.58661 -5.61048 6.62018 -4.09475 -5.0552 7.27425 -3.26925 -4.5776 6.95182 -2.39386 -4.4273 6.49079 -2.32123 -3.55287 6.79206 -1.63267 -3.11959 6.33452 -0.911761 -3.19061 7.10449 -0.07613857 -3.59656 6.74473 --0.136795 -2.57486 6.57032 --0.788555 -2.28166 7.15267 --0.584493 -1.46936 6.57502 --0.15887 -0.5883061 6.28814 -0.714452 -0.6004271 5.99473 -1.26103 -1.10396 6.72533 -0.357338 -1.15578 7.22655 --0.02966983 -0.2250141 7.28448 --0.180034 -0.04484897 8.26217 --0.711168 0.8334549 8.38534 --1.57076 0.5482409 8.72195 --1.16663 1.23719 9.34863 --1.99713 1.57378 8.8652 --2.5053 1.35477 8.01614 --2.93512 1.74288 7.19111 --3.37891 2.3733 6.57435 --3.67903 1.4562 6.20588 --3.66256 0.8233679 7.04884 --3.72016 1.17107 7.98768 --3.7146 1.85782 8.77204 --3.7232 2.35397 9.64058 --4.0995 3.2967 9.51425 --4.70535 3.60286 8.85224 --5.1693 2.99983 9.49489 --6.08956 3.05233 8.99466 --6.36721 3.97462 8.99291 --7.07708 4.19029 8.38901 --7.58076 4.4913 9.20248 --8.26433 4.16024 9.89639 --7.67349 4.55512 10.647 --8.05597 3.62925 10.7198 --7.9435 2.66495 11.1024 --7.58396 2.10884 10.3881 --7.79608 2.5195 9.52343 --7.82724 1.80054 8.87151 --8.66111 1.63352 8.38357 --9.07222 0.6767219 8.13744 --9.04338 -0.07914377 8.74978 --8.35766 -0.8584791 8.69146 --8.94506 -1.06356 7.89374 --8.25392 -0.4423921 7.50055 --8.06382 0.4155509 7.96232 --7.10606 0.2042439 7.84407 --6.31425 0.7975399 7.76879 --6.05446 1.74309 7.63503 --5.88319 1.3502 6.77837 --6.73816 1.09281 6.31818 --6.94238 0.6198309 5.42342 --7.76214 0.6800769 6.04483 --8.47298 0.8085199 5.22459 --9.01502 0.5352019 4.47289 --9.54604 0.2382199 5.29358 --8.80023 0.2170779 5.92721 --9.58948 0.4590359 6.37502 --10.5543 0.6497139 6.48332 --11.07 0.04291493 7.1491 --11.3052 -0.8343971 6.71035 --11.3939 -1.77962 6.97069 --11.9776 -2.4537 6.57936 --12.6991 -2.16566 7.24874 --13.1025 -2.59641 8.06675 --13.416 -1.74848 8.59796 --14.3265 -2.33733 8.5582 --14.9986 -1.57715 8.33084 --14.6866 -1.9283 7.43078 --15.6436 -2.31022 7.38312 --15.7321 -3.23239 7.6272 --14.9336 -3.24806 7.04557 --14.7495 -3.49552 7.99958 --15.1343 -3.90888 8.87761 --15.0341 -4.52608 9.69246 --14.1579 -4.5706 9.19657 --13.4306 -3.86419 8.91343 --12.6615 -3.45573 9.32579 --12.7748 -2.48016 8.95163 --11.8583 -2.23176 9.22924 --11.2258 -2.41529 9.93093 --12.1409 -2.283 10.2977 --12.7554 -1.4789 10.0736 --12.5042 -1.79145 11.0162 --13.1771 -2.50625 11.3292 --13.2945 -1.49843 11.5007 --13.8119 -1.28833 10.6254 --14.3558 -0.8961241 11.3476 --14.9573 -0.7719121 10.5391 --15.3671 -0.5158381 9.75632 --15.6554 0.4962639 9.71188 --16.4669 1.02757 9.69735 --16.9239 0.2878619 10.1884 --16.795 -0.5119051 10.833 --17.3233 -0.9286371 10.1169 --17.9003 -1.53496 9.59746 --18.8312 -1.53839 9.24783 --18.419 -2.41963 8.77454 --18.9629 -3.1781 8.42458 --18.3853 -3.57825 7.78315 --18.0551 -2.74294 7.45256 --17.3498 -2.17615 7.16022 --17.9443 -1.29666 7.13002 --17.8122 -1.16842 6.13755 --18.5356 -0.4191131 6.33706 --19.1599 -1.11058 5.94373 --19.6043 -0.3455701 5.54964 --19.753 -1.29959 5.1581 --20.0812 -0.5405311 4.59497 --20.9892 -0.1161791 4.72888 --20.5949 0.6532929 5.30865 --20.718 -0.1808591 5.82477 --21.3009 -0.9740661 5.85079 --20.4957 -1.54793 6.01556 --20.851 -1.83954 6.86934 --19.8886 -2.15355 6.953 --19.1618 -2.76549 7.18901 --19.5949 -3.17614 6.35648 --20.4163 -3.36997 5.7407 --20.7456 -2.74841 5.04995 --21.7135 -3.0382 4.87326 --22.0084 -3.79759 5.43515 --22.5455 -3.69963 6.21678 --21.5322 -3.55069 6.33498 --20.9944 -4.30631 5.91357 --21.6653 -5.02454 5.56417 --21.8906 -5.22584 4.6327 --22.236 -6.19439 4.60642 --22.136 -7.13678 4.37829 --22.5563 -7.68685 3.61776 --23.2376 -7.29286 3.00613 --22.8 -6.5743 3.37931 --23.443 -6.03809 3.91882 --23.79 -6.76359 4.49515 --23.8292 -7.61084 3.90571 --24.8033 -7.54284 3.94811 --25.0724 -6.64289 4.3289 --25.7831 -7.17918 4.80852 --25.0391 -7.57836 5.31641 --24.4711 -8.39308 5.50226 --24.7625 -8.5808 6.40293 --23.7002 -8.4737 6.38614 --23.6306 -7.47349 6.48781 --23.9674 -7.37908 7.43753 --24.8728 -7.60503 7.81357 --25.7772 -8.03633 7.47732 --26.7986 -8.21379 7.60739 --27.5229 -7.9706 7.0419 --27.8471 -8.89817 7.26341 --28.1121 -8.6893 8.21224 --28.9728 -9.02268 8.17426 --28.8008 -9.47214 7.25817 --28.8903 -10.3333 7.79188 --29.746 -10.5798 8.25109 --30.2959 -10.401 9.12726 --30.7124 -9.47618 8.9877 --30.8798 -8.49928 8.77141 --30.4961 -8.20407 7.89625 --30.9602 -7.89842 7.10152 --31.4638 -7.77651 6.30762 --31.6427 -8.74012 6.23402 --31.6774 -9.67418 5.91967 --31.0421 -10.2497 5.35899 --30.434 -9.95114 4.64196 --30.2946 -9.93402 3.684 --29.688 -9.6531 2.94686 --29.5911 -8.959 2.21303 --29.9523 -8.91761 1.21904 --29.1395 -9.26679 0.7553351 --28.503 -10.0408 0.5690901 --28.6741 -10.4062 1.53046 --27.7655 -10.5537 1.55209 --27.6485 -9.52329 1.54315 --26.8908 -9.45588 2.13679 --25.9656 -9.59319 2.21339 --24.9448 -9.70667 2.01664 --25.1802 -8.9631 1.35016 --24.5921 -9.64305 0.8507291 --24.3806 -8.67904 0.7143361 --23.5636 -8.75185 1.26997 --23.0839 -9.58895 0.8988761 --23.4821 -10.5274 0.7296581 --22.7368 -10.5616 1.41766 --23.604 -10.7885 1.85289 --23.9343 -11.7354 1.83459 --23.7885 -12.4241 2.53541 --23.0343 -12.3539 3.11046 --22.594 -11.5382 2.91653 --22.1069 -10.9557 3.73236 --22.6658 -10.1148 3.76703 --22.2654 -10.191 4.69965 --21.3227 -9.79043 4.83072 --21.4849 -8.89094 5.24785 --21.1539 -8.59825 4.32443 --22.0821 -8.75689 4.13776 --22.9614 -8.57513 4.54538 --23.5514 -8.69337 3.75768 --23.6217 -8.64355 2.69243 --22.5522 -8.49205 2.53009 --21.5255 -8.20206 2.42071 --20.8184 -7.44592 2.7268 --21.2732 -6.99189 1.93919 --20.5244 -6.55127 2.43428 --19.5055 -6.60945 2.38919 --19.6376 -6.25765 3.34364 --20.1163 -6.40019 4.20926 --20.0477 -6.18986 5.18335 --20.4173 -6.08217 6.08258 --20.1527 -6.84352 6.6312 --20.2438 -6.84642 7.62796 --20.1151 -6.02152 8.18266 --19.5463 -5.29809 7.79836 --18.5407 -5.2194 7.80755 --18.5422 -5.15157 8.78069 --17.6793 -5.34803 9.24246 --17.1312 -5.73615 8.47341 --16.5052 -6.51722 8.28069 --15.6275 -6.87766 8.45374 --14.859 -6.1837 8.17454 --14.3886 -6.80816 7.5019 --13.5538 -7.12615 7.12711 --12.9374 -7.98799 7.23576 --13.065 -8.48872 6.42189 --12.6729 -9.02608 5.55513 --12.6995 -9.95237 5.12177 --13.0213 -10.882 5.42496 --12.2789 -10.7597 6.13712 --11.5385 -10.4565 6.72089 --11.4599 -11.4333 6.58586 --10.9839 -12.0721 7.16727 --11.3923 -12.9527 6.85925 --10.4544 -13.2842 6.57464 --10.3448 -13.5834 7.55042 --9.36605 -13.4526 7.56272 --9.13512 -14.1902 6.88959 --9.05221 -14.9759 6.308 --8.09812 -14.8128 6.25897 --8.34814 -14.8619 5.2853 --8.28847 -14.0104 4.74117 --9.26922 -14.2976 4.5517 --9.56161 -13.3339 4.71015 --9.09019 -12.6176 4.36058 --9.69881 -11.7685 4.27918 --10.1788 -10.8784 4.21103 --10.2803 -10.4842 5.08128 --9.42287 -9.9416 5.21628 --8.69397 -9.26695 5.47643 --9.55931 -8.84293 5.67031 --9.62325 -7.89428 5.42089 --9.78625 -7.6749 6.34588 --10.5881 -7.49276 6.89485 --10.7426 -7.43651 7.86997 --10.5225 -8.37894 7.56393 --9.5659 -8.30768 7.45785 --8.60888 -8.25004 7.23432 --8.10368 -8.53678 6.46875 --8.16843 -7.77673 5.91658 --7.98731 -8.18694 5.10034 --8.56159 -8.64916 4.41937 --9.47951 -8.8574 4.10219 --10.2839 -9.4285 3.89998 --11.3399 -9.57069 4.26419 --11.4181 -8.69596 3.79048 --12.4444 -8.73447 3.54697 --13.1544 -9.02972 4.24557 --13.1293 -8.14467 4.70069 --12.214 -7.97171 4.52973 --12.5264 -7.60213 5.44221 --13.2552 -6.94897 5.48903 --12.8803 -6.52341 4.67416 --12.2577 -6.9935 4.04542 --12.23 -6.94654 3.07282 --13.1814 -7.23969 3.278 --13.6149 -6.90467 2.47307 --13.4081 -6.45824 1.56555 --14.3161 -5.93179 1.41258 --14.0942 -5.345 2.16926 --13.093 -5.33255 2.06693 --13.3614 -5.96065 2.69728 --13.3455 -6.10453 3.70964 --13.291 -5.08153 3.73874 --13.5227 -4.08192 3.60732 --12.8318 -3.84538 2.88551 --12.2017 -4.47169 2.30971 --13.0649 -4.20864 1.91403 --12.3919 -3.46652 1.86509 --12.2097 -2.51721 1.87325 --12.0268 -1.50788 2.05332 --11.182 -1.20994 1.5109 --10.2539 -1.41675 1.8266 --10.2083 -1.0579 0.8957651 --9.23047 -0.8263741 0.8760581 --9.50883 -0.9359691 -0.08010118 --9.76948 -1.7394 -0.5646889 --8.73503 -1.93784 -0.2816079 --8.57486 -2.13745 0.7269531 --8.47035 -2.34422 1.65492 --9.01899 -2.43475 2.42116 --9.93013 -2.3205 2.78805 --10.0115 -3.32079 2.96323 --9.53198 -4.00714 2.4232 --9.90379 -4.69911 3.07948 --10.2124 -5.53136 3.58917 --9.32789 -5.21775 3.92169 --8.78577 -5.6123 3.24836 --8.2262 -6.39516 3.64534 --9.07472 -6.55511 4.15219 --9.95873 -6.76745 3.65097 --10.9601 -6.59397 3.84586 --10.528 -6.35217 4.81108 --11.1546 -6.12326 5.52947 --11.9662 -6.65645 5.65621 --11.5739 -7.37179 6.14975 --10.895 -7.99238 5.81369 --10.6494 -8.39647 4.99536 --10.6841 -7.59934 4.36684 --10.8011 -7.90372 3.43788 --11.5797 -7.90165 2.80754 --11.8738 -8.40201 1.99107 --12.3779 -8.8358 1.32324 --12.1949 -9.81591 1.06708 --11.7486 -10.6639 0.6752741 --11.4646 -10.6223 -0.2737539 --10.5722 -10.2134 -0.4441349 --9.74434 -10.6118 0.08877352 --9.41957 -9.70531 -0.1728289 --8.7107 -9.2652 -0.6094719 --8.48307 -8.70124 0.1721361 --9.32538 -8.24195 0.1610261 --9.81965 -7.62159 -0.4705099 --10.5853 -8.12014 -0.8857959 --9.79943 -8.28606 -1.45246 --9.9958 -7.40668 -1.92818 --9.03246 -7.00161 -1.75905 --8.41029 -7.43586 -1.00455 --7.88792 -8.18547 -0.6848129 --6.95254 -7.9172 -0.3502299 --6.51523 -8.57556 -0.9225159 --6.20996 -8.03278 -1.7017 --5.79324 -7.56806 -2.44666 --5.09654 -8.20497 -2.81053 --5.69394 -7.85312 -3.62041 --6.28493 -8.69572 -3.8482 --5.62196 -9.35362 -4.13606 --5.05595 -9.86458 -4.80535 --4.8463 -10.3696 -3.92742 --4.00834 -10.9421 -3.75403 --3.0147 -11.0427 -4.04114 --3.07436 -11.9539 -3.57949 --2.08063 -12.2464 -3.64869 --1.89176 -13.1716 -3.31735 --1.63678 -14.0276 -3.82369 --1.76657 -15.0393 -3.85377 --2.66128 -14.714 -3.60785 --3.40214 -14.1579 -3.21253 --3.15056 -14.7785 -2.43178 --3.90951 -14.6443 -1.81137 --4.42118 -13.8541 -1.82912 --4.00248 -13.824 -0.9943129 --4.72723 -13.9457 -0.3147079 --4.22101 -14.1328 0.4992931 --3.33089 -14.3674 0.1724631 --3.25142 -13.5138 -0.3833709 --2.42272 -13.0636 -0.3962309 --1.62059 -12.8028 0.03944742 --1.57508 -11.7708 -0.1718979 --1.67002 -10.774 -0.2343349 --1.62652 -10.3737 0.5974801 --1.11186 -9.60659 1.02011 --0.336853 -9.48398 0.3556071 -0.432066 -9.15993 0.9872611 -0.08077057 -9.33408 1.95711 -0.672739 -8.69878 2.38883 -0.909954 -7.77095 2.51119 -1.45528 -7.41416 3.35335 -2.41493 -7.15281 3.14864 -2.83638 -6.24356 3.5237 -3.08094 -6.54208 4.51597 -3.948 -6.56963 4.19237 -4.89748 -6.64691 4.2155 -4.59642 -6.70164 5.17332 -5.14828 -5.97505 5.64504 -5.23701 -6.88507 6.00631 -4.95753 -6.72924 6.97154 -4.7598 -7.64717 7.12428 -4.65204 -8.29601 7.84901 -3.82519 -8.74655 8.21496 -4.4953 -9.49388 8.02825 -5.04671 -9.46476 8.87931 -5.23522 -10.3971 8.43525 -6.12849 -10.3272 7.97872 -6.30115 -10.9495 7.14048 -5.67761 -10.4938 6.52576 -5.77502 -9.6163 5.99313 -5.41567 -8.88076 5.6377 -4.50628 -9.08393 5.21407 -5.038 -9.0742 4.3738 -5.79647 -8.42463 4.61976 -5.91618 -7.52148 4.41029 -5.0718 -7.58135 3.81229 -4.33099 -8.18745 4.09156 -4.56226 -8.73472 3.2743 -3.71178 -8.99162 2.78355 -3.98714 -8.32947 2.06322 -4.84558 -7.93126 2.62387 -5.57227 -7.74836 1.97118 -6.58354 -7.65636 2.19929 -6.3115 -8.68952 2.33013 -6.99898 -8.20951 2.90278 -7.30997 -9.15742 2.90309 -7.55762 -10.0051 2.43757 -7.97548 -10.7502 2.92323 -7.60417 -10.4541 3.76985 -7.07053 -10.387 4.62572 -6.69373 -9.75756 3.99018 -6.73742 -8.96194 4.70256 -7.18747 -8.11495 4.75792 -7.26797 -8.61822 5.59198 -6.67993 -9.4375 5.54108 -7.11418 -9.82905 6.32256 -7.70887 -9.20054 6.84463 -8.3969 -9.22973 7.59042 -7.93399 -8.35582 7.73638 -8.33891 -7.45251 7.41603 -7.907 -7.35248 8.39137 -8.05037 -6.43259 7.93478 -7.88318 -6.19632 8.92142 -8.80584 -6.09829 9.19357 -8.7957 -5.09305 9.1631 -9.06011 -4.68811 8.25584 -9.10664 -5.68326 7.89006 -9.95487 -5.63963 8.40052 -10.5617 -5.01073 8.91856 -11.2659 -5.21506 9.5241 -11.7312 -5.78802 10.2017 -11.9783 -5.58917 11.1457 -11.1968 -5.46798 11.7961 -10.521 -6.14165 12.0489 -10.1598 -6.73281 12.7502 -10.0509 -7.75274 12.755 -10.4214 -7.42335 11.9464 -11.179 -7.1991 11.3393 -11.5893 -7.35188 12.2063 -12.312 -6.87068 12.6281 -12.6831 -7.85429 12.569 -12.132 -8.55427 12.1788 -12.4208 -8.62453 13.148 -12.117 -7.92937 13.7809 -11.9941 -7.80083 14.814 -11.1956 -7.98021 15.2516 -10.2209 -7.84038 15.1375 -10.499 -7.20543 14.3926 -10.338 -8.17589 14.1404 -11.0599 -8.80375 14.4674 -10.2212 -9.27043 14.6364 -10.0317 -10.2286 14.8203 -9.27894 -10.0622 14.1543 -9.28348 -10.2237 13.1694 -8.3882 -9.88387 12.7372 -9.12077 -10.2231 12.1365 -9.84451 -10.9652 12.071 -10.2218 -10.3904 11.3941 -10.8749 -10.2237 12.1753 -10.9662 -10.5272 13.0751 -10.2356 -10.7522 13.6997 -10.097 -11.6126 13.2576 -9.7299 -11.6733 14.1353 -9.72061 -12.6372 13.9723 -9.95925 -12.6577 14.986 -10.6026 -11.9496 14.7323 -11.0771 -11.4066 15.4231 -11.568 -11.3582 16.2924 -11.836 -12.1332 16.9063 -12.4842 -12.1259 16.1551 -12.3887 -13.0385 15.7703 -11.5151 -13.3255 16.1246 -11.6945 -13.1965 17.0686 -12.1283 -13.3922 18.0062 -12.9073 -12.835 17.8343 -12.9377 -12.737 18.8467 -13.7886 -12.5446 18.37 -14.5484 -12.7001 17.8034 -14.6223 -13.6912 17.5474 -15.1482 -13.0638 16.8972 -15.4914 -12.098 17.0241 -15.3908 -12.0734 18.0553 -16.2857 -12.2579 18.4674 -15.837 -11.9502 19.4511 -15.0682 -11.3599 19.2191 -14.1151 -11.0734 19.236 -13.7463 -11.6337 20.0014 -13.464 -10.693 20.0342 -13.3875 -10.2778 20.8855 -12.8586 -9.57002 20.4024 -12.3171 -10.1753 19.7942 -11.6184 -10.2722 19.0898 -11.0216 -11.1185 19.2511 -10.6646 -11.1746 18.3268 -10.0072 -11.8448 17.8362 -10.6281 -12.2214 17.1054 -9.70475 -12.6013 17.2345 -9.54628 -13.3623 16.629 -9.03207 -14.0296 16.0862 -9.15908 -15.0596 16.2307 -9.97682 -15.589 16.5196 -9.64289 -15.0507 17.2821 -9.29262 -15.8812 17.7548 -9.70394 -16.7703 17.5603 -10.4463 -16.1508 17.7905 -11.1285 -15.388 17.9942 -12.1672 -15.2387 18.1737 -12.2818 -14.5877 18.9012 -12.5207 -14.2603 19.7641 -13.2142 -13.5657 19.5923 -14.0689 -13.7234 20.098 -13.3768 -14.3737 20.3532 -14.1037 -14.8915 20.8492 -15.0753 -15.067 20.7612 -15.5458 -14.1786 20.9295 -16.1044 -14.7987 21.4944 -16.5785 -14.1033 22.1712 -16.3962 -14.7314 22.8081 -15.5339 -15.2002 22.563 -14.8567 -14.7534 23.1389 -14.9203 -13.7776 23.2839 -14.1287 -13.9812 23.9652 -13.5534 -13.2898 24.4116 -12.9358 -12.6489 24.7571 -13.6792 -12.7236 25.4095 -12.8047 -13.0673 25.8156 -12.3128 -13.786 26.0631 -12.1828 -14.7107 25.7874 -11.9604 -15.7245 25.5152 -11.9557 -14.9466 24.8212 -12.1404 -14.3119 24.0808 -11.2077 -14.6287 24.0369 -11.5552 -14.1281 23.2436 -11.9346 -15.0942 23.1616 -11.5949 -14.8565 22.1977 -10.694 -15.2886 22.1302 -9.88386 -15.5283 22.6895 -9.99171 -16.1353 23.5583 -9.98111 -15.2847 24.2282 -9.12663 -15.8338 24.1335 -8.72211 -16.4585 23.4502 -7.92623 -17.0423 23.7967 -8.43447 -17.9295 23.5176 -7.70158 -18.4094 23.9847 -7.14815 -17.7081 24.4458 -6.67664 -18.5331 24.7911 -5.68821 -18.6968 24.4916 -4.90188 -19.3676 24.5507 -4.95213 -19.6661 23.6052 -3.96198 -19.4151 23.3217 -3.32503 -18.6214 23.0502 -3.44208 -17.924 23.7381 -4.20431 -17.278 23.7983 -3.78635 -16.4847 23.2939 -3.36994 -16.0585 22.4795 -2.39729 -15.7667 22.3306 -1.3923 -15.7672 22.447 -1.0172 -15.9977 21.605 -0.725339 -15.5067 20.799 -1.1464 -14.6508 20.5897 -1.13883 -13.9521 21.238 -0.431807 -13.9369 20.5156 --0.03169973 -13.4196 19.7529 --0.199314 -12.4593 19.4866 -0.01266417 -12.2618 20.4542 -0.290117 -11.8129 21.3103 --0.682834 -11.4939 21.2808 -0.07871707 -10.9362 21.7149 --0.27504 -10.0752 22.2741 --0.03392763 -10.1927 23.2752 -0.292354 -10.9387 22.797 -1.09712 -11.3906 22.3685 -0.728895 -11.718 23.305 --0.268841 -11.773 23.4099 --1.17271 -11.9957 23.7204 --0.647067 -11.5344 24.3714 --0.249529 -10.8341 24.998 -0.654183 -10.6325 25.4435 -0.965977 -9.82209 24.9564 -1.38526 -9.1748 25.5864 -1.05991 -8.78347 26.4863 -1.29989 -9.28799 27.3017 -1.83867 -8.79225 27.9833 -2.53922 -8.32349 27.4377 -2.45067 -8.11709 26.466 -3.30334 -8.17723 26.8565 -3.76545 -7.42818 27.3832 -4.20815 -7.30239 28.3438 -3.47749 -7.61795 28.8443 -3.75542 -6.93913 29.4925 -3.49527 -7.40704 30.3288 -2.59322 -8.02761 30.3854 -2.53578 -8.82534 29.7945 -2.5859 -8.97016 28.788 -2.77692 -9.98062 28.7493 -2.26536 -10.6663 29.25 -1.92433 -11.6165 29.3157 -1.67925 -11.5422 30.2424 -2.64987 -11.5834 30.4728 -3.2702 -11.3923 31.2342 -3.53337 -11.6183 32.178 -2.73506 -12.2551 31.9717 -1.86343 -12.7123 32.0377 -1.97009 -13.3576 31.3318 -1.27986 -13.5194 30.711 -1.30898 -13.2514 29.727 -1.54466 -14.2101 29.652 -0.519134 -14.4606 29.7116 --0.174577 -14.6752 30.3083 --0.149983 -15.3387 29.5832 --0.08527413 -16.2852 29.9599 -0.816636 -16.0088 30.4331 -1.5182 -15.2693 30.5339 -2.53831 -15.4312 30.4409 -2.56591 -15.0899 29.4367 -3.49535 -15.321 29.6702 -3.95118 -15.2959 28.7779 -4.76522 -14.7016 28.9266 -5.01779 -13.7387 28.669 -5.27605 -13.6048 27.7787 -4.74446 -12.9493 27.2891 -4.09996 -13.1977 28.0048 -3.47253 -13.8934 28.3046 -3.6815 -14.7329 27.7457 -3.98234 -15.1186 26.8569 -4.31935 -16.0299 26.8799 -5.10366 -15.4362 27.1509 -5.61577 -15.2916 28.0265 -5.98613 -15.9959 28.6391 -6.72397 -16.2773 28.0296 -6.0561 -16.1552 27.2418 -5.40599 -16.7146 26.7141 -5.48422 -16.2691 25.8193 -4.48032 -16.1774 25.7227 -4.32304 -15.1964 25.6078 -3.63423 -15.7527 25.1602 -2.80507 -15.3075 25.3725 -2.38962 -14.8054 26.1547 -1.65822 -15.1476 26.7986 -1.6929 -16.0912 27.1249 -2.33599 -16.9379 27.3601 -1.77605 -17.7042 27.3306 -2.12298 -18.5888 27.0257 -1.3978 -18.8995 26.4103 -2.11015 -19.5033 26.0965 -2.48352 -18.6382 25.7075 -2.89624 -19.2934 25.0888 -1.97937 -19.0535 24.7623 -1.83954 -18.4934 24.0073 -1.4574 -17.5344 23.876 -0.688629 -17.6855 23.2747 -1.34595 -18.3463 22.9697 -0.707629 -19.0883 23.158 --0.108001 -18.8305 23.7196 --0.462673 -19.6956 23.4572 --0.876909 -20.5862 23.2193 --1.54809 -20.6632 22.5176 --1.97861 -20.3421 23.3592 --2.84115 -19.7889 23.3744 --2.19498 -19.0301 23.6581 --1.89968 -19.4248 24.5108 --2.2922 -19.4154 25.4431 --1.41913 -19.3257 26.0188 --1.36056 -20.178 26.5309 --1.27834 -21.1745 26.4197 --1.24742 -22.2056 26.2937 --0.535256 -22.7409 25.7781 -0.2824 -22.2026 26.1188 -0.807009 -22.3173 25.2541 -1.74429 -22.0295 25.2949 -2.54869 -21.4617 25.4179 -2.95405 -21.2111 24.5657 -2.44994 -21.0632 23.7664 -2.53639 -21.9808 23.4023 -3.08859 -22.7716 23.6821 -3.52303 -23.3115 24.4472 -4.02005 -23.9697 25.0146 -4.89749 -23.5002 24.8581 -5.06867 -23.2381 23.8369 -5.60881 -22.448 23.7529 -5.79652 -22.1132 22.8345 -6.2619 -22.4822 22.0153 -6.62932 -23.408 22.115 -5.92652 -23.6284 22.8216 -6.25707 -24.4767 23.0366 -5.73137 -25.0699 22.4835 -6.56579 -25.6581 22.3257 -7.00724 -26.523 22.7207 -7.15678 -26.7409 21.7357 -6.93846 -26.829 20.7076 -6.43078 -26.5557 19.892 -6.0891 -27.121 19.1746 -5.36694 -27.7347 19.3371 -4.99255 -28.6367 19.1846 -5.0596 -28.6368 20.1468 -4.46459 -28.4094 20.9074 -3.86487 -29.23 20.8405 -3.91483 -28.9199 19.8418 -3.21227 -29.5983 19.7592 -2.73599 -29.5096 18.934 -3.5609 -29.1522 18.4077 -3.37913 -29.3521 17.4118 -3.69959 -30.2931 17.2895 -3.06128 -30.8917 16.8109 -2.1127 -30.8282 16.4966 -2.61277 -30.9872 15.6386 -2.97332 -30.7242 14.7375 -3.50087 -30.4775 13.9507 -4.42087 -30.1839 14.3241 -5.16096 -29.9129 14.9925 -5.26521 -29.2888 15.733 -4.26871 -29.0336 16.036 -4.20427 -28.7056 15.0965 -4.4272 -28.875 14.1493 -5.10462 -28.719 13.3732 -5.44286 -29.1241 12.5427 -5.15537 -29.5327 11.6438 -4.87956 -30.0046 10.8106 -4.7889 -30.91 10.4992 -4.06691 -31.0006 9.75587 -4.31936 -31.8397 9.25919 -4.94265 -31.7022 8.51658 -5.69201 -31.591 9.21544 -6.05245 -32.2578 8.55484 -7.01854 -32.5895 8.53958 -7.25508 -32.5468 7.567 -7.01894 -32.8624 6.61589 -6.41158 -32.1169 6.5313 -6.02511 -31.5674 5.76293 -5.46756 -31.2046 6.48122 -6.00498 -31.3533 7.35979 -6.57477 -30.7834 6.79277 -7.4564 -31.2102 7.04994 -7.50028 -30.3391 6.55868 -6.77008 -30.0039 6.02851 -6.14042 -29.2632 6.26375 -5.37542 -29.5274 5.81603 -5.16051 -30.3033 5.25944 -5.63311 -30.5625 4.38306 -6.33821 -29.9407 4.16891 -6.94997 -30.5923 3.77024 -6.60244 -30.2052 2.96887 -6.75446 -30.1783 2.03276 -7.088 -31.0786 2.17532 -6.28471 -31.3804 1.65422 -6.06878 -31.9897 0.7806721 -5.09407 -32.0449 0.3878521 -4.41302 -31.9268 1.14882 -4.27991 -32.4016 2.00379 -3.92176 -33.2783 1.76938 -4.23981 -34.2466 2.06049 -5.08944 -33.7855 2.09426 -5.90305 -33.2952 2.49566 -6.69152 -32.8372 2.92915 -7.10439 -32.6909 3.78489 -6.75413 -31.7586 3.71431 -7.61967 -31.4689 4.19098 -7.46374 -30.9786 5.08755 -8.20464 -30.4909 4.69328 -8.78869 -30.4725 3.94162 -9.55189 -30.4844 3.2895 -9.94315 -30.7957 2.45022 -9.86763 -31.7499 2.42608 -10.4961 -32.1932 1.84059 -9.65242 -31.9568 1.36016 -10.0294 -31.1282 0.9094231 -9.66795 -30.1425 0.9582691 -10.449 -29.5794 1.08684 -10.2411 -28.592 0.7743931 -11.1735 -28.6603 1.25335 -10.8277 -28.0337 1.92742 -10.339 -27.4794 2.59028 -9.306 -27.3339 2.81054 -8.53278 -27.6322 2.24473 -7.67185 -27.1785 2.56715 -7.20193 -26.259 2.30337 -8.10617 -26.2789 1.95761 -8.64807 -26.5757 1.24665 -8.53029 -27.5536 1.09649 -8.77867 -27.847 0.1648101 -8.97438 -27.0583 -0.4114099 -9.67526 -26.3842 -0.05133288 -10.5479 -25.9287 -0.03319518 -10.5607 -25.1347 -0.7400499 -9.60357 -25.1824 -0.9198149 -8.80356 -25.7505 -0.8872829 -8.02858 -26.1273 -1.44816 -7.7948 -25.1505 -1.54965 -7.46366 -24.959 -2.46012 -7.13635 -25.8907 -2.38113 -6.84258 -26.7744 -2.81514 -6.59198 -26.3773 -3.71811 -5.82379 -25.7037 -3.72308 -5.71126 -25.7539 -2.70447 -4.92815 -26.4689 -2.69205 -4.1097 -26.9138 -3.12939 -3.54376 -26.391 -2.51984 -3.7106 -25.6569 -1.80025 -4.52964 -26.2343 -1.55838 -4.55375 -26.8973 -0.7863659 -3.88718 -26.3333 -0.1962089 -3.01699 -26.2429 0.2913851 -3.61306 -25.6401 0.8360921 -4.19151 -24.8604 1.0508 -3.49137 -24.1774 0.8038601 -3.18427 -23.2902 1.23812 -2.43248 -23.9323 1.36908 -2.37176 -23.5649 2.34107 -1.36405 -23.5402 2.63652 -1.95831 -22.8877 3.19233 -2.40156 -22.0312 2.88845 -3.12641 -21.3777 2.7191 -3.84184 -20.7329 2.5338 -3.35147 -20.7703 1.6574 -4.1301 -20.0916 1.5808 -3.12667 -19.713 1.70466 -3.09079 -18.9287 2.30945 -2.34069 -18.5274 2.91442 -2.51281 -17.5483 3.08418 -2.08626 -16.7421 3.42472 -3.01169 -16.897 3.73091 -3.81953 -17.2272 4.25209 -4.34185 -17.361 5.08157 -3.342 -17.5525 5.07987 -2.6273 -18.2467 4.95602 -2.18612 -17.8911 5.74418 -2.39674 -17.8796 6.63488 -3.39198 -18.0747 6.78539 -3.34136 -17.9617 7.8115 -2.83865 -18.0238 8.69303 -3.73414 -18.2459 9.05234 -4.60729 -18.1067 9.5404 -5.34405 -17.7884 8.99116 -4.61571 -17.5964 8.36354 -4.71512 -16.6839 8.09093 -3.85546 -16.3119 8.43661 -3.54957 -15.3833 8.86311 -2.60937 -15.746 8.51148 -1.71982 -15.6868 9.0269 -1.57991 -15.5125 8.09272 -0.794504 -14.9549 8.18173 -0.166124 -14.1728 8.09784 -0.436231 -14.1736 7.13912 -0.778462 -13.2149 7.06021 --0.08411993 -13.1487 7.58119 --0.770971 -12.5211 7.08491 --1.31601 -12.3584 7.94635 --1.06838 -13.1397 8.43886 --0.958268 -12.7637 9.3415 --1.8792 -12.3874 9.59024 --2.3114 -13.1585 9.28982 --2.87657 -13.9504 8.97557 --2.66081 -14.7454 9.55889 --1.83837 -15.1645 9.7555 --2.10956 -15.8522 10.4864 --2.20354 -16.727 10.0684 --2.19288 -17.5164 9.41281 --2.80917 -18.2756 9.184 --2.6144 -18.8812 10.0036 --3.31415 -19.5641 10.0232 --3.51747 -19.8565 9.13854 --4.38988 -19.6461 9.63977 --4.06872 -20.5848 9.77979 --4.63817 -21.345 9.44221 --4.34385 -22.2107 9.08414 --3.33298 -22.0798 8.92704 --3.72614 -22.3781 8.07962 --2.99287 -21.7021 7.87074 --2.10456 -21.256 7.88261 --1.81144 -21.3777 8.84327 --2.15753 -20.754 9.56648 --2.42406 -20.7831 10.4757 --3.13826 -21.5109 10.5491 --3.05383 -21.3537 11.5143 --3.9174 -21.1297 11.9879 --4.02796 -20.4916 11.2382 --5.00291 -20.3972 11.1148 --5.17723 -19.7483 10.4044 --5.1926 -19.0445 11.1526 --5.31865 -19.5651 11.9568 --6.07963 -20.19 12.2252 --6.63524 -19.6753 12.7716 --6.36725 -19.2462 11.865 --6.19625 -18.4947 11.2311 --6.33071 -17.5618 10.8432 --6.74884 -17.8079 10.0244 --7.07065 -17.2916 9.25436 --7.8367 -17.4916 9.92358 --7.98473 -18.4803 9.86211 --7.08634 -18.8819 10.2249 --6.31155 -19.4265 9.86869 --5.56577 -18.8609 9.54426 --4.95549 -18.1097 9.31955 --4.14308 -18.744 9.11453 --4.66193 -18.9386 8.27486 --4.25268 -18.0536 8.07225 --4.12011 -18.3423 7.08113 --4.37857 -18.4467 6.12653 --3.4432 -18.0029 6.1649 --3.08436 -18.8696 6.42886 --2.3448 -19.4761 6.68824 --2.43923 -19.7932 7.60801 --3.00117 -18.9215 7.63017 --2.0121 -18.7304 7.67984 --1.65559 -18.0215 7.12076 --1.32377 -18.1171 6.14431 --0.589749 -17.4005 6.01699 --1.52826 -16.9539 6.08019 --2.27802 -17.4812 5.75332 --2.76673 -16.8203 6.30379 --3.67332 -16.7793 6.01003 --3.76494 -15.795 6.23469 --3.70776 -14.9935 5.58204 --3.46638 -14.5391 6.44044 --2.82092 -15.3574 6.61286 --1.88157 -15.403 6.46462 --1.42555 -14.5775 6.20287 --2.21204 -14.1701 5.5946 --3.19711 -13.8797 5.32895 --4.10084 -13.8998 4.96984 --4.30015 -14.6775 4.29614 --4.81359 -14.3979 3.50498 --5.03346 -13.4187 3.30984 --5.0091 -12.3744 3.37242 --4.28706 -11.6514 3.42177 --3.84528 -12.5351 3.42797 --3.395 -13.3572 3.88394 --2.55321 -12.9156 3.85573 --2.46949 -13.8245 3.41844 --1.83466 -13.888 4.16778 --1.07269 -14.3704 4.65028 --0.204381 -14.0622 5.07115 -0.604582 -14.7705 5.28947 -0.04996767 -15.5978 5.02013 --0.167659 -16.5286 5.22067 --0.761388 -16.5196 4.4443 --0.07502663 -16.7822 3.73273 -0.531513 -17.104 4.44652 -1.23369 -17.8473 4.29427 -2.13424 -17.5952 4.28589 -2.12737 -16.7452 4.93626 -2.22306 -15.8372 4.99855 -2.16645 -14.8806 4.86766 -2.98479 -14.3478 4.9732 -3.77318 -14.5619 5.52073 -4.55577 -14.6465 6.24447 -5.16692 -14.2527 6.86266 -5.0017 -13.4425 6.22649 -3.98909 -13.4933 6.02705 -3.89183 -12.4989 6.23804 -3.08419 -12.9966 5.96056 -3.35128 -12.6337 5.02006 -2.76839 -12.016 4.57669 -2.60178 -12.5342 3.68564 -2.17268 -12.9641 4.48567 -1.98284 -13.4455 5.30958 -1.23317 -13.9545 4.84272 -0.852034 -13.0821 4.69283 -0.218634 -12.7286 5.42728 -0.04598387 -11.7534 5.41253 --0.858053 -12.0784 5.77539 --1.35532 -11.381 6.2955 --0.741542 -11.0492 7.01377 -0.222019 -11.2074 6.82516 -0.644275 -11.7889 7.55778 -1.10859 -12.2843 8.27182 -1.57917 -11.3455 8.54345 -1.82791 -10.5394 8.0276 -1.48096 -9.72162 8.55164 -1.23803 -9.52806 7.59175 -2.18086 -9.17617 7.4343 -2.95304 -9.33066 6.88949 -3.55401 -10.0112 6.38102 -4.10665 -10.7839 6.26092 -3.86506 -10.1015 5.60869 -3.06497 -9.81245 5.12774 -3.24052 -8.84732 5.09376 -3.87724 -8.13332 5.14488 -3.05207 -7.56565 4.83897 -2.35379 -7.85068 5.52982 -1.72768 -7.14177 5.21044 -2.47821 -6.50118 5.39008 -2.1846 -5.85607 4.61829 -2.55993 -5.40375 5.42054 -2.19381 -5.4894 6.37177 -2.72036 -6.28649 6.74202 -2.14555 -6.10452 7.45072 -1.92842 -6.58579 8.2491 -2.77021 -6.06855 8.68678 -3.68443 -6.34615 9.04043 -4.61243 -6.55482 8.85427 -5.23878 -7.33384 8.92016 -5.71794 -8.11888 8.73715 -6.46797 -8.20633 9.3932 -7.19502 -7.57988 9.44107 -6.98279 -6.56206 9.40688 -6.33106 -6.06809 8.80385 -6.94728 -5.53913 8.20479 -7.02893 -4.54694 7.92184 -7.2901 -5.23104 7.22779 -6.7799 -4.84429 6.44579 -7.23038 -3.98781 6.18673 -6.25066 -3.98663 5.89311 -6.42988 -3.2669 5.20572 -5.87521 -2.44693 5.35534 -6.08657 -2.61301 6.3555 -5.93349 -3.46375 6.94639 -5.17192 -3.13405 7.53098 -4.60964 -3.51306 8.36184 -3.69706 -3.96352 8.49253 -3.26228 -3.6165 9.30574 -3.35026 -4.22518 10.0215 -4.09151 -4.94097 10.0338 -3.31965 -5.17435 10.7026 -3.9591 -5.52151 11.3416 -4.08907 -6.42336 10.8501 -4.97599 -5.95218 10.8875 -5.61309 -5.11238 11.0406 -5.60291 -4.31445 10.5124 -5.0333 -3.62238 10.2114 -4.84778 -2.8316 10.9084 -3.98949 -2.3663 11.151 -3.7653 -1.99442 10.2379 -3.47019 -1.32741 9.52049 -3.91333 -0.5187531 8.99508 -4.65039 -1.19749 8.77088 -5.37174 -1.66994 9.29078 -6.14833 -2.24294 9.64288 -7.02875 -1.91319 9.3368 -7.83577 -1.68445 8.69591 -8.57591 -2.34071 8.96902 -7.99773 -3.09338 8.69459 -7.4737 -2.83836 9.54882 -6.96497 -3.16523 10.3481 -7.96687 -3.3058 10.4128 -7.49334 -3.77973 11.2084 -6.77729 -3.74953 11.8964 -7.4131 -3.9005 12.5595 -6.49517 -4.00731 12.798 -5.76858 -3.89104 13.5446 -5.09561 -4.70182 13.7053 -4.2207 -4.9355 14.1136 -3.38476 -5.19204 13.6223 -3.24404 -5.55199 14.5565 -3.03688 -5.34152 15.5333 -3.68541 -6.12894 15.5208 -4.41917 -5.6839 16.0052 -4.34889 -6.67442 16.0366 -3.43891 -7.05232 15.8659 -2.62956 -7.20852 16.4767 -2.69145 -8.16487 16.093 -1.82258 -8.43695 15.8278 -1.3441 -7.79057 16.4579 -0.765754 -7.53005 17.1835 -0.430452 -8.20105 17.9422 --0.283059 -8.82487 18.0717 --0.515426 -9.82416 18.1682 -0.29211 -10.258 17.8496 -0.716902 -10.9073 18.4042 --0.144323 -11.2171 18.0334 --0.04546883 -12.158 18.3781 --0.356866 -12.7668 17.6711 --0.397227 -12.6639 16.6379 --0.416311 -11.8646 16.0312 --0.437444 -12.5074 15.371 -0.01688057 -13.1286 14.8799 --0.839018 -13.6232 14.5571 --0.785639 -12.6251 14.4972 -0.104365 -12.3285 14.2708 --0.326164 -11.5524 13.7637 --0.727061 -11.4947 12.7973 --1.24766 -10.9375 12.1169 --1.94669 -11.6568 12.4027 --2.78175 -11.5407 12.9042 --2.93037 -10.7327 13.4738 --2.41091 -11.1105 14.1991 --3.01687 -11.7739 14.6727 --3.89672 -11.4316 15.1552 --4.08293 -11.6943 14.2084 --4.43063 -10.7329 14.215 --5.29387 -10.7757 14.6505 --5.80107 -11.6381 14.4818 --6.59529 -11.8214 15.0542 --6.52944 -12.0841 15.9654 --6.47184 -11.1418 16.2919 --6.53021 -10.4308 15.5987 --6.48563 -9.46429 15.3587 --6.08227 -9.60663 14.5085 --6.17465 -8.98245 13.6768 --5.9508 -9.43023 12.8248 --4.89801 -9.08165 13.1164 --4.24492 -8.63113 13.6741 --4.36523 -7.67977 13.901 --5.17175 -7.91564 14.4657 --4.5743 -7.60823 15.2618 --4.97982 -6.89268 15.791 --5.04334 -6.80031 14.7903 --4.51849 -6.26651 14.0927 --4.53205 -6.01778 13.1458 --3.87954 -6.38432 12.4241 --4.17788 -6.53155 11.4705 --4.08115 -7.29424 12.1032 --3.81988 -7.49885 13.0662 --3.33415 -7.92279 13.8139 --2.71877 -7.1352 13.4899 --2.07088 -6.58695 14.0558 --1.9521 -5.92766 13.3529 --1.32448 -6.24247 12.5983 --0.357629 -6.46229 12.2664 --0.702131 -7.44426 12.3254 --1.2584 -7.56773 13.0912 --1.09988 -8.49418 12.6978 --0.216402 -8.13992 12.943 -0.02028247 -8.16046 13.9718 -0.786567 -8.11308 14.6252 -0.323498 -8.96345 14.5137 -1.21826 -9.36684 14.557 -2.13336 -8.8914 14.7562 -2.54018 -9.38078 13.9712 -2.05172 -9.09142 13.1385 -2.38962 -8.21144 12.9051 -2.55431 -7.26994 12.668 -2.6999 -6.38666 13.1432 -1.966 -5.86241 13.5014 -2.05987 -4.83111 13.6853 -2.69225 -4.16291 14.0689 -2.56678 -3.22258 13.8626 -3.36013 -3.51893 14.4634 -3.68308 -3.23998 15.3344 -3.62392 -3.78492 16.2008 -3.3422 -3.72052 17.183 -3.52107 -2.70814 17.2113 -3.07702 -2.94488 18.0722 -4.09383 -3.19575 17.9566 -4.91496 -2.86808 18.4672 -5.12912 -1.97668 18.8763 -4.62362 -1.84807 19.7417 -4.39368 -2.44496 20.484 -4.40131 -3.35288 20.0482 -4.53543 -3.67441 20.9995 -4.45316 -2.79253 21.437 -3.46288 -2.83708 21.7154 -2.81372 -2.31656 21.1796 -3.46503 -1.73192 21.683 -2.66096 -1.15928 21.4143 -2.6485 -0.7028631 20.5356 -2.12429 -0.2663201 19.777 -3.06664 0.05919313 19.9468 -3.85488 0.3177169 19.4501 -4.33606 1.20229 19.4487 -5.0291 1.74488 18.9759 -5.48394 1.62962 18.0449 -5.9931 2.11609 17.3565 -6.37403 1.77953 16.4263 -5.51985 1.17202 16.6704 -5.00785 0.3111489 16.5561 -4.16592 -0.2699511 16.7416 -3.92832 -1.23754 16.4783 -3.06472 -0.8148631 16.3995 -2.66105 -0.9033481 17.3546 -1.76597 -0.6670981 16.9414 -1.17155 0.04145303 16.5867 -1.27731 -0.04189287 15.5874 -1.38275 -0.01368457 14.5944 -1.80543 0.8325329 14.603 -2.27593 0.5375979 13.8068 -3.17183 0.3607529 13.2837 -2.69916 0.1099769 12.4164 -3.4684 -0.4760131 12.4491 -3.30701 -0.8636271 11.5095 -2.59701 -1.54083 11.8007 -1.55811 -1.55701 11.823 -1.08775 -1.89783 11.0172 -0.201415 -2.42139 11.0824 --0.31046 -3.20176 10.8383 --1.08673 -3.6115 11.2771 --1.96286 -3.175 11.3155 --2.36532 -2.56449 10.7426 --1.78186 -2.15825 11.3982 --2.55721 -1.55925 11.6222 --3.48048 -1.80568 11.6969 --4.26734 -1.502 11.1485 --4.38318 -1.88096 12.0259 --5.31622 -1.6945 12.3863 --5.81347 -1.31165 11.6474 --6.57582 -1.62228 12.241 --6.67339 -2.54324 11.8885 --7.14547 -3.19361 12.4623 --6.2835 -3.0541 12.9902 --7.01693 -3.74057 13.2794 --6.51933 -4.46214 13.6805 --5.59484 -4.42649 14.1102 --4.98107 -5.11707 14.3852 --4.99679 -5.80987 15.0447 --4.75859 -5.8398 16.0042 --4.41752 -5.08356 15.4812 --5.34609 -4.59699 15.4305 --6.25967 -4.48022 15.0236 --6.86339 -5.17119 15.5447 --7.61267 -4.6245 15.2369 --7.76317 -4.97882 14.3007 --8.17076 -4.11313 14.5715 --9.06604 -3.9654 15.1836 --9.9874 -4.31267 15.1241 --10.7519 -4.74422 14.6497 --10.2125 -5.58494 14.5989 --11.0049 -6.24681 14.6806 --11.9153 -6.1098 14.5788 --11.6426 -5.56417 13.7195 --11.9427 -5.01632 14.5179 --12.3533 -4.34539 13.8568 --11.4068 -3.99973 13.6988 --11.1456 -4.79498 13.2304 --10.4258 -4.48666 12.7825 --9.75879 -5.30265 12.9364 --9.26915 -6.15436 12.9441 --8.25579 -6.37472 12.8387 --7.93373 -5.52437 13.2511 --7.6288 -4.78464 12.5702 --7.95103 -3.83464 12.553 --8.6281 -3.30244 11.9897 --9.11928 -2.63023 12.503 --9.55589 -1.91505 11.8893 --9.88033 -2.28109 10.9434 --10.2263 -1.29291 11.0682 --10.3243 -0.3518891 10.6634 --9.46919 -0.7696521 10.7087 --8.77558 -1.07513 10.0204 --7.98919 -0.9010871 10.5287 --7.56678 -0.4289851 11.3262 --7.98073 -0.6038271 12.1817 --7.10857 -0.3790811 12.7083 --6.22826 -0.2657351 13.2311 --5.45704 -0.8869851 13.4521 --4.47777 -1.00322 13.1363 --3.68001 -0.9675711 12.5266 --3.75388 0.05887803 12.7101 --3.49299 -0.3281581 11.8339 --4.07029 -0.08476177 11.0325 --4.2986 0.8120999 10.6537 --3.46415 1.1876 11.1414 --3.08395 1.87231 11.7315 --2.13524 2.09825 11.8641 --2.38496 2.39053 10.9266 --1.49337 2.1048 10.5673 --0.521907 1.77636 10.6294 --0.435242 2.76544 10.984 --0.687999 3.58377 10.5102 --1.16898 3.73031 9.59166 --2.02277 3.14273 9.80519 --2.45887 4.10897 9.98994 --2.7961 3.77995 10.9186 --3.67594 3.44272 10.8472 --4.48219 3.4942 11.4632 --4.89968 3.08074 12.3513 --4.49068 3.37885 13.2037 --4.05352 4.25809 13.1394 --3.94307 4.81927 12.2588 --3.38518 3.99847 12.2677 --2.5382 4.46164 12.7445 --2.46159 4.16418 13.6911 --2.5648 4.80279 14.4812 --3.52272 5.00023 14.5712 --2.81483 5.35908 15.2352 --3.31535 4.79501 15.9251 --2.6123 5.24337 16.4454 --3.19615 5.70898 17.0755 --3.86599 6.38646 17.3141 --3.79796 6.18136 16.3679 --4.39236 6.84587 15.8972 --5.17015 7.29948 16.2787 --5.84197 7.54013 15.608 --6.01217 6.57423 15.5502 --5.51044 6.06141 14.8673 --4.58584 6.25247 14.6593 --4.66033 6.03996 13.6564 --3.89407 6.41103 13.034 --3.71748 6.22819 12.0787 --4.16699 6.91125 11.4762 --3.94628 7.89989 11.693 --3.28022 7.29523 12.0774 --2.72851 7.85606 11.43 --2.13459 8.50736 11.1061 --1.23353 8.36916 10.8326 --0.527177 7.71125 10.5514 --0.349383 7.03771 11.314 --0.314746 8.01542 11.5593 -0.591904 8.4892 11.5448 -1.4389 8.57948 12.0841 -1.33297 9.46995 12.5998 -0.851472 9.78219 13.4219 --0.177644 9.87428 13.7594 --0.427083 9.74756 12.7678 --1.3353 9.35121 12.9537 --1.70024 10.2721 12.9008 --2.0931 10.032 11.9578 --1.92929 10.1051 11.0302 --1.0527 10.528 11.2508 --0.334725 10.4059 10.5211 --1.09095 10.0234 10.0642 --1.60538 9.21796 9.96238 --2.62858 9.21152 9.82606 --3.43167 9.23115 10.4479 --3.22991 10.2541 9.99223 --3.55133 9.85172 9.11907 --3.54485 10.8632 8.95226 --3.89975 11.2833 8.09805 --4.76235 11.4185 7.70406 --4.62139 12.2467 7.08888 --4.67567 11.5898 6.34321 --5.3691 10.8657 6.38637 --4.44004 10.4611 6.55982 --3.45934 10.2287 6.61719 --4.04349 9.42249 6.44824 --4.55902 8.63555 6.92527 --4.01416 8.36923 7.70348 --3.05104 7.99184 7.63369 --2.13766 8.30584 7.60096 --1.81268 9.14375 7.17488 --1.66329 10.1056 6.95987 --1.76072 9.74184 6.03042 --1.44697 10.6545 5.80372 --1.02043 11.6261 5.86735 --0.347541 11.2177 6.4096 -0.258269 12.0513 6.59011 --0.10767 11.7881 7.49317 -0.893676 11.7674 7.55022 -1.09597 10.841 7.58973 -0.34784 10.6952 8.26225 --0.474442 10.0596 8.18613 --0.446257 10.8234 8.85446 -0.154289 10.0281 9.08933 -0.257695 9.22195 8.57897 -1.25171 8.9118 8.4777 -0.736533 8.53479 7.74322 --0.149708 7.99524 7.80566 -0.522899 7.33793 8.12932 --0.326996 6.97648 8.4417 -0.08116177 6.28844 9.07703 --0.747868 6.66108 9.4683 --0.839754 7.63454 9.22486 --1.432 7.43562 8.43939 --1.6246 6.57431 7.98528 --0.953214 6.94702 7.25577 --1.72726 6.72931 6.63524 --1.3209 7.16476 5.89604 --1.99405 6.87298 5.12553 --2.44381 7.57684 4.63766 --2.82326 8.04941 5.44157 --3.30461 7.44274 6.03957 --3.69629 7.23254 6.90383 --3.6088 6.39884 6.41614 --3.94607 6.23195 5.51548 --4.90221 6.48635 5.6415 --5.45531 5.95674 5.03023 --6.4002 6.10951 5.19897 --6.04406 6.91052 4.68128 --5.32295 6.76913 3.88619 --6.28906 7.06921 3.68998 --6.82914 6.31462 3.39299 --6.61596 5.37988 3.03909 --7.3079 5.00114 3.6307 --6.91151 4.66733 4.39263 --6.87273 4.92055 5.40103 --6.56384 4.03523 5.58065 --6.14801 3.77822 6.391 --5.98561 4.34983 7.15874 --5.6288 4.59255 8.10602 --4.8601 5.21066 7.89073 --4.40017 6.03088 7.67945 --4.23645 6.55095 8.54546 --3.32219 6.20531 8.3474 --2.68214 6.07936 9.12878 --1.97887 5.50561 8.65302 --1.87406 4.75613 9.31545 --1.14324 5.00448 9.9003 --0.869637 5.42802 10.693 --0.54364 4.58634 10.9918 --1.53977 4.4375 11.1283 --2.28043 4.73818 11.8244 --1.89965 5.63832 12.1339 --2.26837 6.41493 11.6423 --1.70387 6.92853 12.2248 --1.7907 6.53942 13.1453 --0.994715 6.15224 13.6917 --1.38114 5.87656 14.5962 --2.32418 6.08959 14.4726 --2.69008 6.98905 14.5035 --2.90216 7.89765 14.274 --2.82982 8.22728 13.3217 --3.81647 8.3475 13.2422 --4.20021 8.94536 14.0087 --4.38557 7.98575 14.2251 --4.55239 8.29604 15.1019 --5.39764 8.56019 14.6008 --6.27325 8.94769 14.9773 --6.80551 8.7503 15.8325 --7.79511 8.5195 15.943 --7.68748 8.87793 14.9678 --8.52514 9.41219 14.9546 --9.17728 10.1236 15.1858 --9.20804 11.125 15.0151 --9.84193 10.5516 14.4456 --10.2261 10.5041 13.596 --10.3534 9.55721 13.8659 --9.9089 8.75648 14.3288 --9.59659 8.13428 13.6277 --9.43179 7.7906 12.6733 --10.3678 7.58929 12.6974 --9.67188 6.79784 12.9465 --8.92323 6.65916 13.6417 --8.94491 5.74159 13.799 --9.81286 5.87387 14.1247 --10.7117 5.91548 14.5639 --11.0074 5.5899 15.412 --11.2619 4.91773 16.118 --11.2675 5.74598 16.7119 --12.2139 6.14628 16.5112 --13.081 5.63259 16.3911 --13.3993 5.0809 17.0905 --12.541 4.60097 16.955 --12.0568 3.94054 16.4125 --11.4901 3.49721 15.6613 --10.6168 3.13161 15.7515 --10.0492 3.79341 15.1847 --9.21478 4.00485 15.7191 --9.06616 3.04213 15.8331 --9.55061 2.22841 15.5237 --9.96275 1.34043 15.206 --9.81048 0.6915399 14.5041 --9.13119 0.06653543 14.8625 --8.66643 0.07178103 15.7017 --9.07906 0.8022029 16.2011 --8.47326 0.9682909 15.3753 --7.74446 1.61575 14.9932 --7.14814 0.7939719 15.1816 --7.13582 0.1740409 15.9863 --7.22022 0.5054089 16.8598 --6.64208 0.8622849 17.6311 --7.05831 1.46514 18.344 --6.30095 0.9823999 18.7832 --6.45359 0.1881929 19.3683 --6.27281 0.9946179 20.0133 --6.5212 1.80965 19.3878 --7.55521 1.56817 19.4224 --7.89385 2.07691 18.5435 --8.85226 2.27199 18.2555 --9.08515 1.44169 18.8415 --8.91947 0.4828319 19.1229 --8.08843 0.3127129 19.5711 --7.69407 -0.3244541 18.9996 --7.27086 -1.0763 19.3933 --7.05641 -1.41415 20.3437 --7.82329 -1.38555 20.9946 --7.29391 -0.9320491 21.7121 --6.67076 -0.7502901 22.4474 --7.23388 -0.5022371 23.3413 --7.50842 -0.5256911 24.3238 --7.63703 -1.50683 24.6253 --8.21939 -2.18865 24.2094 --8.22691 -1.62573 23.3819 --7.91253 -2.22182 22.6522 --7.09197 -2.15326 23.1464 --6.95474 -3.09519 22.8865 --6.93542 -4.02553 23.3071 --6.88006 -3.33281 24.0833 --6.67724 -4.02408 24.7692 --6.49662 -4.5802 25.5943 --5.73096 -3.98693 26.013 --6.50824 -3.2626 25.9869 --7.29116 -3.75803 25.8734 --8.03204 -3.52123 26.5657 --8.53601 -4.32659 26.5969 --9.4934 -4.52432 26.7511 --9.19591 -5.15098 27.5242 --10.2157 -5.26457 27.356 --10.4582 -5.29809 28.2956 --10.8022 -4.5565 28.9102 --10.8178 -3.76798 29.5732 --11.5312 -3.88711 28.966 --10.8459 -3.13255 28.7077 --10.1623 -2.41776 28.651 --10.9445 -2.42123 27.9418 --11.4935 -1.7409 28.4434 --10.972 -1.04424 28.9034 --10.1436 -1.47161 29.2654 --9.34568 -1.82636 29.7777 --9.81818 -1.92695 30.7014 --10.6304 -2.21054 31.225 --11.3369 -1.56574 31.297 --11.6165 -2.04865 32.0672 --12.0948 -2.94435 31.6494 --11.8791 -2.46847 30.7249 --12.1532 -3.45362 30.4995 --12.1272 -4.45112 30.8605 --11.7169 -5.24954 31.0187 --11.1793 -4.46529 30.7829 --10.5961 -4.06153 31.4418 --9.94057 -3.56386 30.9229 --9.26757 -3.70083 30.2425 --8.25234 -3.4932 29.9969 --7.68623 -3.01594 30.7236 --6.88053 -2.62972 30.397 --5.88347 -2.56345 30.715 --5.01156 -2.11087 30.8838 --4.48271 -2.97004 30.9932 --3.77305 -2.62339 31.5378 --3.71318 -1.65077 31.1442 --2.92682 -1.10004 30.9526 --2.33131 -0.3124831 31.2791 --1.64065 -1.12122 31.3048 --1.10939 -0.8661781 30.5027 --1.08712 -1.3632 29.586 --0.24091 -1.96752 29.4656 --0.429319 -1.75874 28.4853 --0.783835 -2.15648 27.5835 --1.6561 -1.98449 27.7426 --1.69679 -2.98727 27.9991 --2.37261 -3.03852 27.296 --3.2781 -2.8864 26.8666 --3.21352 -2.12205 26.2981 --2.59796 -2.40522 25.5345 --1.73365 -1.95194 25.5726 --1.64609 -1.32461 24.7223 --2.4568 -1.02371 25.3029 --2.96442 -0.2594071 24.6979 --3.57426 -1.04627 24.8369 --4.5425 -0.6538601 24.6278 --5.44121 -0.9810181 24.8567 --4.90843 -1.41591 25.6075 --5.12613 -2.3005 25.2039 --4.64385 -2.64852 24.3723 --3.78141 -2.57055 24.804 --2.86772 -2.90469 24.6501 --2.15604 -3.45435 24.1998 --2.47706 -4.2908 23.7343 --3.44741 -4.09293 23.946 --3.19349 -3.76077 23.0241 --3.52078 -3.38444 22.2145 --3.86066 -2.62264 21.8457 --2.85942 -2.8387 21.7735 --1.93879 -2.41375 21.9507 --1.77573 -2.28829 20.9488 --1.31199 -1.36995 21.123 --0.802421 -1.95324 20.4106 --1.1651 -2.52156 19.8437 --2.14068 -2.19427 19.8958 --2.75939 -2.60443 19.3321 --1.84206 -2.40191 18.8747 --1.06792 -2.75147 18.3181 --1.35313 -3.70872 18.6384 --1.15728 -4.24904 17.7849 --1.98613 -4.88198 17.531 --1.64816 -4.79613 18.4637 --2.18902 -5.08388 19.2484 --3.1157 -5.47209 19.1725 --4.00392 -4.94444 19.2225 --3.92378 -5.2015 18.2462 --3.69565 -4.67564 17.4142 --2.9967 -4.46789 16.7217 --2.6737 -5.38769 16.9716 --2.03776 -6.15211 16.7494 --2.70852 -6.51883 17.3921 --3.70212 -6.4088 17.2801 --3.4814 -7.10076 16.6073 --4.32392 -7.50704 16.9362 --4.31912 -8.30834 17.4777 --5.27928 -8.10106 17.7386 --6.30521 -8.41238 17.7195 --5.95601 -8.27572 16.8171 --5.59574 -8.43346 15.9225 --5.80591 -7.58254 15.4705 --6.24395 -7.00943 14.8071 --6.58093 -6.1752 14.4879 --7.33803 -6.63504 15.0727 --7.35287 -7.26471 15.9336 --6.83367 -6.39506 15.9244 --7.2978 -6.76241 16.7244 --6.5587 -7.35353 16.4628 --6.94321 -8.24447 16.1485 --6.72081 -9.07574 16.8284 --5.80016 -9.48924 16.6334 --5.35016 -10.2833 16.8487 --5.78981 -11.1168 17.0087 --6.62125 -11.2196 17.5397 --7.10156 -10.5272 17.1386 --7.37522 -9.71971 17.5889 --7.07531 -9.85534 18.529 --8.01196 -10.3285 18.4998 --7.98373 -9.61958 19.1575 --8.61213 -8.96609 18.6798 --8.84074 -9.12058 17.7213 --8.77405 -9.80681 16.8979 --9.13785 -10.3994 16.1503 --10.124 -10.6844 16.0407 --11.1375 -10.6023 15.86 --11.0375 -10.5126 16.8605 --10.6826 -10.8534 17.6821 --9.6329 -10.8626 17.7922 --9.67044 -11.1272 18.7127 --8.95365 -11.461 19.3005 --9.34314 -11.461 20.1984 --9.42022 -11.955 21.076 --8.77519 -12.586 20.6106 --7.95002 -12.7926 20.0492 --6.98403 -13.1237 19.986 --7.02688 -13.8101 20.6748 --6.83362 -13.3739 21.5413 --6.32111 -12.6212 21.8621 --6.54723 -12.4777 20.8939 --6.95839 -11.7282 21.4445 --7.1198 -10.8358 21.7547 --6.12733 -10.9464 21.9014 --5.76075 -10.9846 20.931 --5.48358 -10.2446 20.2315 --5.02342 -9.53439 20.7755 --4.94829 -8.84202 20.024 --4.22582 -9.02331 19.407 --3.91009 -8.51404 18.607 --3.06391 -8.56756 19.0534 --2.23907 -8.75966 18.5815 --2.32046 -8.74538 17.5747 --2.90261 -8.90824 16.7905 --3.11086 -8.56597 15.8316 --3.62599 -8.74579 14.9704 --4.2833 -9.40074 15.2515 --4.43787 -9.67338 14.2448 --3.83644 -9.95462 13.4035 --4.24018 -10.6613 12.8104 --3.59824 -10.0719 12.2166 --3.86213 -10.0443 11.2367 --3.60415 -9.27304 10.7547 --2.93779 -9.66163 10.1537 --2.56607 -8.95812 10.7162 --1.75285 -8.77549 11.3065 --1.25895 -9.53537 11.8097 --0.392311 -9.94437 11.5503 --1.02561 -9.9082 10.8417 --0.274919 -9.42106 10.3838 -0.149082 -8.57021 10.3815 --0.12514 -8.72708 11.2997 -0.605462 -8.06588 11.406 -0.486002 -7.64826 12.3685 -1.38987 -7.09402 12.6473 -1.54931 -6.83413 11.6812 -2.17167 -6.29376 12.2161 -1.8855 -5.35329 12.0156 -1.99903 -5.81926 11.1326 -1.04462 -5.6966 10.7749 -0.256095 -6.12228 10.2572 --0.310421 -5.59981 10.8494 -0.468424 -5.35838 11.451 -0.681269 -4.46656 11.0998 -1.65952 -4.35086 11.18 -2.24714 -3.75328 11.5912 -1.75759 -4.20899 12.1983 -1.06196 -3.58475 12.5059 -0.336286 -4.19673 12.4228 --0.03167633 -4.96928 12.9654 --0.452136 -4.30665 13.4969 --0.599502 -5.07432 14.0854 --0.08005263 -5.84849 14.1312 -0.790041 -5.27308 14.1979 -1.17571 -4.71181 14.9512 -2.02791 -4.73739 15.4269 -1.24608 -4.625 16.0875 -1.08559 -3.93566 16.8071 -1.64291 -3.45855 17.6014 -1.23463 -4.33852 18.0695 -1.13245 -5.03726 17.3642 -1.43692 -5.71395 18.0108 -0.862523 -6.35186 17.5004 --0.06090333 -6.71719 17.5568 --0.311585 -6.28907 16.6344 --0.563513 -7.0607 16.1976 --0.872112 -6.29358 15.6758 --0.46517 -5.48299 15.1916 --1.10867 -4.75024 15.0563 --2.01375 -4.35534 15.0505 --2.72631 -4.5263 14.348 --2.67638 -3.70669 13.6913 --3.00621 -2.82511 14.1227 --2.21063 -2.62621 14.6233 --2.45501 -1.96208 13.793 --2.84394 -2.46605 12.9868 --2.06715 -3.03915 12.738 --1.14589 -3.4519 13.0479 --1.19278 -3.18115 14.0265 --0.548949 -2.35636 14.2431 --0.358188 -1.93434 15.1926 --1.29288 -1.74581 15.5282 --1.79159 -1.70995 16.4533 --2.08949 -2.60781 16.2329 --1.36415 -3.0747 16.7165 --1.34129 -3.59945 15.9775 --0.493915 -3.33835 15.6348 -0.381722 -2.89778 15.4777 -1.34917 -2.73743 15.3064 -1.05328 -1.92416 15.6699 -0.53346 -1.45169 16.3717 -0.710963 -1.54428 17.2761 -0.485846 -1.12302 18.0722 --0.175816 -0.4101681 18.1205 -0.522107 0.01083293 17.5461 --0.183227 0.7050479 17.5736 --0.09816243 1.09841 16.5934 --0.882653 1.41526 16.1129 --1.76628 0.8978589 15.8006 --1.09268 0.1896959 15.6147 --1.79488 -0.3547611 15.0799 --2.33796 -0.1611101 15.8618 --2.5377 0.4531059 15.1295 --2.64039 0.4649719 14.1403 --3.35878 0.5101699 13.4452 --4.23745 0.9225439 13.3935 --4.76698 0.2835549 12.9055 --4.85113 0.3164519 11.8754 --5.6994 0.6042979 12.2902 --6.00093 0.8590669 11.3323 --6.06907 1.81673 11.0426 --6.67463 1.26325 10.5502 --7.31623 0.6363999 10.1247 --8.2455 0.5818589 10.0451 --8.88437 1.2162 9.51508 --9.31783 2.06746 9.70156 --10.1044 2.73036 9.48264 --10.5632 1.82053 9.39042 --10.2028 1.97337 10.2713 --10.4588 1.69637 11.171 --11.4505 1.95156 11.1066 --11.8244 1.40418 10.3259 --12.589 1.45814 10.9687 --12.5297 2.08772 11.7639 --11.951 2.76806 11.4434 --12.8439 2.75987 10.9884 --12.3644 3.57143 10.6289 --12.9402 3.75365 11.4237 --13.5825 4.27895 10.8917 --13.4086 5.13209 11.3238 --12.5889 5.65374 11.3923 --13.1343 6.1937 11.9381 --12.3227 6.84616 11.9491 --13.0663 7.43543 11.5406 --13.2373 7.57946 10.5686 --14.2485 7.47404 10.5257 --14.8986 7.86916 9.85107 --15.856 7.42691 9.71315 --15.8452 7.54053 8.6943 --15.307 7.45361 7.85508 --16.0107 6.72168 7.82421 --15.8389 6.17202 7.04386 --15.9353 5.25408 6.67924 --15.9432 4.48542 6.0295 --16.9013 4.3364 6.29861 --17.5701 3.64247 6.55703 --17.1462 2.85743 7.04756 --18.133 2.68737 6.87938 --18.899 2.95836 7.52941 --18.8691 2.11515 8.08872 --18.7004 1.16265 7.81354 --18.19 0.3010649 7.66665 --18.8371 -0.3056651 8.07971 --19.0493 0.2309129 8.91455 --18.576 1.13695 9.05767 --18.573 1.88912 9.68494 --19.3754 2.1555 9.16054 --19.979 2.71011 9.78031 --20.6344 3.49517 9.78648 --20.3889 3.43901 10.782 --19.6876 4.15156 10.9233 --19.9252 5.00812 11.3467 --19.6186 5.83298 10.7654 --20.1573 6.58012 10.42 --19.6918 7.44918 10.0712 --18.9742 7.49434 10.7154 --17.931 7.47347 10.6981 --17.8508 7.72414 9.71155 --18.5615 7.95478 9.04417 --17.7006 8.14471 8.60276 --16.6642 8.24952 8.57516 --15.9058 8.59178 7.9672 --15.3552 8.34372 8.81139 --14.6084 8.75239 9.40578 --14.2244 9.04614 8.52393 --14.4015 8.68682 7.60671 --14.1742 9.19992 6.79667 --13.8524 8.25601 6.62931 --14.5706 8.05865 5.96413 --14.5233 8.99312 5.55202 --14.4294 9.96627 5.46254 --13.4951 9.81921 5.64735 --12.8862 9.50485 6.41514 --11.9925 9.8182 6.76104 --11.5511 9.56146 7.63152 --10.8186 9.9835 8.23854 --10.2462 9.22586 8.64381 --9.88788 9.77025 9.37055 --9.62609 9.68278 10.3025 --8.90211 10.4222 10.4391 --8.32482 10.6296 9.70637 --7.59984 10.8031 10.3587 --6.84556 10.1265 10.431 --6.10837 10.5092 11.0591 --6.02022 11.3494 10.4642 --5.21203 11.5956 9.88522 --4.85507 10.8236 10.5581 --4.85994 9.84128 10.697 --4.39634 9.47594 9.91131 --4.33216 8.51271 9.80911 --5.20243 8.54133 9.31447 --6.03103 8.12546 8.9545 --5.85982 8.10103 7.91277 --5.51729 7.19683 8.01301 --6.10864 6.98984 7.24208 --6.86437 6.50129 7.44652 --7.56231 6.86398 6.87495 --6.99548 7.58646 6.56137 --7.11816 8.46963 6.94121 --6.50016 9.06276 7.42661 --6.51745 10.0346 7.34926 --7.27642 10.1134 8.01784 --7.70651 10.7867 7.33845 --8.00549 9.95435 6.96353 --8.21929 9.04247 7.24914 --8.68047 8.82474 8.15967 --7.85611 8.25914 8.08098 --8.23501 8.1751 9.05778 --7.53581 8.91789 8.90755 --7.33967 8.48725 9.74887 --7.14959 8.85293 10.7401 --8.0018 8.47298 10.7505 --8.61432 8.70168 9.96665 --9.26014 7.86009 9.78408 --9.90223 7.33489 10.3644 --9.65105 7.97972 11.0722 --8.8714 8.63809 11.07 --9.203 9.00601 11.8991 --9.80544 9.55419 12.3783 --9.28456 10.3352 12.8621 --9.69225 11.1767 12.5662 --9.03911 11.6404 12.0258 --8.69329 11.924 11.12 --8.96591 12.9182 11.1665 --8.10278 12.8059 10.5753 --7.99085 13.2565 9.77194 --7.08784 13.3365 9.38313 --7.22932 12.7954 8.49965 --8.07834 12.2391 8.59635 --9.00125 12.2408 9.02422 --9.87248 11.7442 9.12226 --10.2701 10.8446 9.13956 --10.6811 10.7863 10.0386 --10.4239 11.2996 10.8185 --11.3231 10.7404 10.8041 --12.1982 10.9808 11.2628 --11.992 11.624 10.6102 --12.9867 11.8279 10.4976 --13.1912 12.4494 9.83758 --12.8578 12.1833 8.91052 --11.9216 12.0799 9.1765 --11.9463 11.097 9.14009 --12.5984 10.4129 9.49229 --12.8375 10.0412 10.4131 --11.8179 9.98614 10.1741 --11.1639 9.65139 9.41039 --10.837 8.71439 9.36759 --11.1589 7.74809 9.0863 --12.1579 7.96713 9.22428 --11.8695 7.88005 8.28571 --11.1597 7.28984 7.79508 --10.5411 7.89865 7.35078 --10.1158 7.64266 8.29519 --9.97184 6.99227 9.01332 --9.06727 6.68901 9.32356 --8.5644 6.96219 10.1706 --8.5637 5.92967 10.1221 --8.46588 5.65961 11.0521 --8.98366 4.95696 10.5783 --9.79828 4.52449 10.297 --10.6292 4.92354 10.6273 --10.2768 5.75586 10.0816 --10.5825 5.43513 9.17456 --11.4547 4.97996 9.29558 --11.3104 4.03905 9.01654 --11.6262 4.48819 8.17471 --12.6485 4.31601 8.31302 --13.045 4.84579 7.59517 --13.3186 5.76796 7.78117 --13.9159 5.23765 8.4153 --14.5389 4.58841 8.88079 --15.0265 5.43951 8.83734 --14.5364 6.17146 8.338 --14.3918 6.21084 7.31039 --14.1634 6.36404 6.39368 --14.6739 5.73099 5.80543 --15.2847 5.14738 5.22985 --15.6926 4.34405 4.90062 --15.7585 5.0093 4.18366 --15.5031 4.01591 3.89373 --16.1272 3.77777 3.1988 --16.4634 2.82813 3.1113 --17.3157 3.01116 2.64126 --17.6723 3.86891 2.33719 --18.0409 3.3833 1.53222 --18.2165 2.88017 0.7361461 --17.7357 2.0963 0.2453051 --16.7372 1.83455 0.2045991 --16.913 2.81088 -0.1856809 --16.7582 3.12696 -1.1201 --15.9276 3.37958 -0.6253209 --15.6897 3.02213 0.2853951 --15.3035 2.07581 0.4431411 --14.3681 2.28554 0.1505561 --14.2132 1.65168 -0.6012719 --14.1456 0.6139589 -0.7033069 --14.9476 0.3851959 -0.2966519 --14.9304 0.9993829 0.4873221 --15.8009 1.01347 0.9975961 --14.9195 0.9405769 1.40845 --15.5823 0.9411189 2.21365 --15.9164 1.19222 3.20517 --15.5115 0.8742359 3.95977 --15.8877 1.40779 4.74973 --16.4428 1.36976 5.63769 --16.4298 0.5734729 6.16709 --16.184 -0.3402871 6.18573 --16.1932 0.1013339 5.26551 --16.7967 0.2425449 4.45964 --17.1429 -0.7417671 4.54086 --17.4037 -1.02883 3.61758 --17.492 -1.94334 3.24891 --17.9636 -2.31334 2.41669 --18.8062 -1.96075 2.70663 --19.677 -1.41924 2.57433 --18.8454 -0.8433801 2.72582 --19.542 -0.1429751 2.9508 --18.6644 0.1049059 3.41709 --17.8275 0.6973629 3.72347 --18.0774 1.67127 3.58641 --18.8037 1.66641 4.32622 --18.1919 1.99438 5.03676 --18.8035 1.28023 5.42442 --19.795 1.5297 5.50707 --20.4929 1.43578 6.11578 --21.1094 2.12254 5.77178 --21.7258 2.03652 6.58769 --21.1802 1.4012 7.0708 --20.7785 1.63918 7.92788 --20.3834 0.7471979 8.00737 --21.3151 0.3441479 7.92243 --20.9722 0.1772349 8.83804 --20.8551 0.8378309 9.57737 --21.7451 0.6685049 9.91822 --22.2344 1.00464 9.14864 --22.0374 1.98432 9.12114 --22.7204 2.14435 8.45576 --23.1886 2.2542 7.46494 --23.9576 1.70007 7.8585 --24.1455 2.59411 8.28077 --24.7304 2.15813 8.86213 --25.1769 2.2918 9.80419 --24.4549 1.85282 10.3922 --24.3285 2.69548 10.7831 --23.3499 2.51133 11.0813 --22.5664 3.10964 10.78 --22.3368 3.38533 9.87491 --23.2836 3.88289 9.82612 --24.1449 4.07483 9.38539 --24.9055 4.61902 8.98251 --25.5013 5.42584 8.98782 --25.631 5.19946 8.01619 --24.6605 4.86676 7.70353 --23.8525 4.31714 7.4083 --22.9661 4.24454 7.07742 --22.7094 4.43687 8.05281 --22.9206 4.94653 8.89688 --23.8284 4.93664 8.59372 --24.3819 5.7347 8.9128 --23.6262 6.18228 9.39338 --24.1193 6.98848 9.33498 --24.2053 7.94083 9.05715 --23.5087 7.46045 8.43986 --23.2834 8.42186 8.63737 --22.4341 8.89123 8.41329 --22.2178 9.82719 8.46512 --21.8106 9.43343 7.69509 --20.894 9.55573 7.30492 --20.0654 8.93305 7.34534 --19.265 9.2212 7.67301 --18.3816 9.44673 8.08812 --17.731 9.01057 7.45689 --17.0426 9.6192 7.17253 --17.8298 9.79194 6.55086 --17.7975 10.4472 7.3119 --17.5255 10.7146 8.25237 --17.5148 10.6378 9.17237 --18.0964 10.7002 9.99016 --18.3907 10.025 9.30533 --17.8138 9.57765 9.97503 --18.1396 8.75761 10.448 --19.0531 8.78066 10.2435 --20.0016 9.12187 10.0988 --20.9569 8.94695 10.1869 --21.2294 8.0352 9.98872 --21.2522 7.04759 10.3436 --21.9704 6.9235 9.67152 --21.424 6.12567 9.42417 --20.6913 5.48032 9.16043 --20.1316 6.24326 9.07872 --19.1846 5.76322 9.07801 --18.3793 6.30126 8.81004 --18.3877 6.48004 7.85202 --17.624 7.14808 7.66342 --17.3135 7.04684 8.60807 --16.791 6.77513 9.38353 --16.7177 5.82704 9.14941 --15.8721 5.61947 9.71921 --16.3782 5.68636 10.6139 --17.092 6.38617 10.4225 --17.5443 6.01977 11.3014 --17.4926 7.01393 11.5026 --16.7948 7.54734 11.9959 --16.1046 8.08924 11.4435 --15.7626 8.46777 12.2784 --15.451 9.34608 12.7352 --14.5988 8.9751 12.4451 --13.7541 9.33552 12.8393 --12.8093 9.43466 12.7085 --11.8455 9.60099 12.9044 --12.151 10.3416 13.5544 --12.6952 11.1258 13.6531 --13.3494 10.9226 12.9499 --14.1793 10.2769 12.8838 --14.9149 10.6537 13.535 --15.7255 11.0605 13.8447 --16.011 10.7479 14.704 --16.5302 10.193 15.3665 --16.7084 9.57036 14.6131 --16.3208 9.14181 13.7861 --16.183 9.93505 13.1251 --16.1441 9.83574 12.0746 --16.4508 10.7008 12.4501 --15.6069 11.0145 12.0189 --14.8987 11.5184 11.6545 --15.7185 12.006 11.3271 --15.938 11.8136 10.3686 --16.8683 12.104 10.5214 --16.8324 11.951 11.529 --17.5017 12.5844 11.9231 --17.2066 13.284 12.6174 --17.7894 13.3066 13.4123 --18.4096 13.2529 12.5747 --18.7857 12.799 11.7594 --19.4022 12.9778 11.0081 --19.256 13.0572 9.98591 --18.9843 13.9964 10.1475 --19.424 14.5778 10.7953 --18.6411 13.9838 11.1966 --17.8826 13.4844 10.7573 --17.4838 14.1388 10.0833 --17.8797 14.9957 9.87011 --18.4656 14.8126 9.0389 --17.708 14.89 8.34478 --17.0876 14.5853 7.58974 --16.9398 13.7786 6.90326 --17.7986 13.4707 6.46897 --17.984 14.0686 5.6947 --18.8587 13.7561 6.15374 --19.7151 13.525 6.58214 --20.549 13.998 6.78496 --20.128 14.6763 6.09772 --20.6034 14.3541 5.36744 --20.6517 14.9447 4.59836 --20.8325 13.989 4.30592 --20.6443 13.286 3.54381 --20.6099 12.2927 3.83175 --20.3392 11.3376 3.95222 --20.8127 11.4973 3.06679 --21.1908 10.5753 2.98861 --20.6391 10.3568 2.25131 --19.9263 10.1488 1.51188 --19.9415 9.25403 1.85054 --20.1778 8.32909 2.31379 --19.1781 8.5781 2.44287 --18.2118 8.89288 2.19981 --18.189 8.18421 1.54535 --17.2635 7.73017 1.58547 --16.2463 7.6142 1.91922 --15.5176 7.76538 2.56686 --15.3397 8.59926 3.15022 --15.8387 8.99711 2.40566 --16.4118 9.66885 2.10903 --17.1142 10.3377 2.45246 --17.3022 10.7597 3.34678 --16.5022 10.774 3.88684 --17.1771 10.3029 4.53561 --18.0962 9.89471 4.39263 --18.486 9.33381 5.04918 --18.5809 8.28918 5.03958 --19.5188 8.6987 4.76335 --19.4279 9.28357 5.59085 --20.2121 8.82827 6.06637 --20.379 9.78455 6.03393 --21.3931 10.0218 5.82224 --21.5361 9.80027 4.87176 --22.1762 8.96009 4.77926 --22.8106 8.64893 5.44921 --23.0546 7.9394 4.70827 --23.9556 8.14012 5.03945 --24.019 7.36455 4.30359 --23.5155 6.69216 4.80071 --22.5853 6.72563 5.16006 --22.0262 6.14553 5.73502 --22.3174 5.1675 5.73996 --22.7515 4.86146 4.85073 --23.1434 5.34025 4.09166 --22.1286 5.32383 4.17827 --22.1876 4.40554 3.74044 --22.8822 3.74534 3.47025 --23.4825 3.07868 3.14208 --22.6275 2.6008 3.21842 --21.7224 2.17732 3.08397 --21.5842 2.70189 2.29208 --22.165 1.92888 2.03428 --22.4924 1.50822 2.84415 --21.8621 1.0041 3.45336 --21.1759 0.2799409 3.28811 --21.0304 0.2124569 2.27987 --21.3837 1.16093 1.96968 --22.2112 0.5795699 1.80891 --23.0982 0.1978249 2.00713 --24.1497 0.3661199 1.93656 --23.6551 1.1789 2.34114 --24.555 1.43592 2.12021 --23.9178 2.04451 2.5067 --24.8894 2.4385 2.52078 --25.8899 2.73038 2.58456 --26.6693 2.16676 2.80186 --27.073 2.81954 2.13128 --26.9129 3.3228 2.99943 --27.3178 3.50801 3.92297 --27.2207 2.63251 4.37337 --26.229 2.35594 4.22659 --26.3975 2.64501 5.29685 --26.8708 3.21998 5.94523 --25.9895 3.55013 5.96744 --25.5536 3.71375 6.84865 --24.6839 4.2482 6.75215 --23.8419 3.83795 6.39327 --23.7753 2.98498 6.97288 --24.6835 2.61338 6.88265 --25.4888 2.26979 7.40431 --25.2094 1.36746 7.67867 --25.6337 0.4587559 7.83589 --26.1738 -0.2643041 7.44691 --26.661 -0.002927916 6.62758 --27.0067 -0.4739781 5.929 --26.4206 -1.19371 6.24662 --26.8951 -1.65527 5.47457 --27.2878 -2.57816 5.19238 --26.9049 -2.91502 4.4399 --27.5745 -3.65088 4.63716 --27.7888 -4.4724 5.2032 --27.622 -5.39409 5.63329 --27.3587 -6.17373 6.09738 --26.5949 -6.13382 6.70862 --25.913 -6.51277 7.31244 --25.8241 -5.54823 7.14249 --25.3221 -5.19484 7.95659 --24.8095 -4.78294 7.19599 --24.7227 -3.80322 7.55181 --25.1905 -2.95663 7.43491 --25.0433 -1.91334 7.35149 --25.1718 -1.71685 8.40801 --25.7352 -1.68866 9.12552 --26.7156 -1.52124 9.39455 --26.6334 -1.50479 8.44095 --27.3795 -1.96952 8.09198 --28.3869 -2.14528 8.23809 --28.9592 -2.93868 8.14789 --28.6778 -3.58252 7.4632 --28.6849 -4.54608 7.63074 --28.2698 -4.49694 8.54397 --28.7294 -5.39869 8.29093 --27.815 -5.46194 8.71017 --28.4464 -5.74467 9.44507 --28.5756 -6.39893 10.2765 --27.695 -6.56968 10.7968 --26.9222 -6.74896 10.2126 --26.0672 -6.18078 10.3836 --25.5458 -5.71525 11.1128 --26.3116 -5.00214 11.0959 --26.9211 -4.47307 10.5559 --27.8409 -4.66015 10.9436 --28.7333 -4.47199 10.3964 --29.6235 -4.09016 10.6213 --29.6489 -3.60498 11.4264 --29.2607 -4.07263 12.1852 --29.6919 -4.89626 12.5819 --29.5036 -5.93351 12.346 --29.5514 -5.89086 13.4324 --30.5406 -5.89542 13.4369 --30.6046 -6.88492 13.2592 --30.5874 -7.81331 12.8694 --29.8998 -7.59022 13.552 --29.5483 -7.04016 14.3898 --29.0501 -6.68898 15.1997 --28.6048 -6.07493 15.852 --27.9426 -5.2967 16.0139 --27.6255 -6.03937 16.5874 --26.932 -5.99301 15.8604 --26.2152 -6.50559 16.2546 --25.8946 -5.56365 16.1367 --26.1557 -4.94182 16.8582 --26.6813 -5.17347 17.6412 --26.3552 -4.87469 18.5749 --26.4466 -4.87485 19.5439 --26.426 -3.99058 20.1414 --25.3924 -3.78557 20.095 --25.737 -3.56701 19.1945 --26.4127 -2.88894 19.1771 --25.8383 -2.3688 19.9157 --25.6628 -1.96139 19.0106 --26.1634 -1.26354 19.3518 --25.7259 -0.9780581 18.467 --25.4726 -1.36614 17.549 --25.5181 -1.03141 16.6284 --26.0615 -1.18691 15.8425 --26.7691 -0.6453001 15.3685 --27.1294 0.3092749 15.3441 --26.175 0.1346859 15.0941 --25.9244 0.8306779 14.4312 --26.2439 1.76041 14.5625 --25.2909 1.88427 14.7343 --25.7226 2.79308 14.4321 --26.7024 3.07729 14.3015 --27.1107 2.78929 15.1246 --26.8287 3.42657 15.8962 --26.7458 3.89007 16.7561 --27.5244 3.34692 17.0329 --27.3048 2.7958 17.7646 --27.8155 2.04417 17.4256 --28.0311 1.24354 16.9189 --27.8608 0.3248159 17.381 --26.9659 0.6720039 17.1127 --26.0145 0.3812559 17.295 --25.4984 1.0873 17.8029 --25.9629 0.7850579 18.6848 --25.5012 1.66542 18.6498 --25.5098 1.96987 19.5741 --26.3406 2.40596 20.0832 --26.4778 3.08405 20.715 --27.3261 3.33753 21.1002 --27.6467 3.30042 20.1082 --28.6334 3.23709 20.3253 --28.9656 2.75438 19.5715 --28.6018 1.94368 19.0667 --28.5901 1.37771 19.8464 --29.3769 1.28387 20.4473 --29.9444 0.6443659 20.087 --30.5315 0.6079549 19.2905 --30.7536 1.37473 18.6587 --30.7115 0.5954319 18.0366 --31.032 0.2717729 17.1549 --30.585 1.18309 16.9244 --29.7137 1.3711 17.1544 --30.0091 1.18551 16.2038 --29.5971 1.66975 15.4238 --29.8192 1.83544 14.4535 --29.6197 1.14179 13.7434 --29.9036 0.3976679 13.2225 --30.6415 1.03978 13.1375 --30.4247 0.6434279 12.3539 --29.8227 0.9300449 11.5827 --29.6146 1.18524 10.6353 --29.2406 0.4148709 10.0241 --29.1917 -0.5860941 9.85622 --29.5733 -0.9123691 8.98424 --30.2338 -0.1837881 9.1785 --31.2422 -0.1645041 9.33978 --32.0625 0.2955899 9.09603 --32.3144 0.02087193 10.0355 --32.6589 0.05482133 11.0179 --33.5811 -0.2577951 10.9777 --33.5369 -1.20973 11.0289 --34.3822 -0.8621801 10.6339 --34.4271 -0.1483141 9.92666 --34.5935 -1.11388 9.75276 --35.5686 -0.7767251 9.61908 --35.9287 -0.7006961 10.5651 --36.0204 -1.07848 11.4621 --35.6144 -0.5265201 12.2236 --35.1228 0.2258789 12.5105 --34.6471 0.8125789 13.1486 --33.6877 1.10518 13.3468 --33.4504 0.3123529 12.8487 --32.9189 -0.1629371 12.1558 --32.3695 -0.8340281 12.6936 --31.9384 -1.2792 13.5926 --32.2016 -2.1487 13.0573 --31.8808 -3.05301 13.3475 --32.088 -3.34308 14.1983 --32.2819 -4.19825 14.6467 --32.2157 -4.9378 15.3663 --32.1769 -4.2263 16.0915 --31.4863 -4.78034 16.5957 --31.0919 -5.67472 16.9641 --31.7465 -6.39528 17.3529 --30.8769 -6.64758 17.8482 --30.3276 -7.45781 17.6335 --29.3745 -7.41106 17.2507 --28.7972 -7.77078 17.9453 --29.4418 -7.11485 18.2928 --29.2917 -6.61958 19.1649 --28.5758 -7.27643 19.1616 --28.0044 -8.10029 19.3007 --27.2758 -8.75037 19.2871 --26.6174 -8.04401 19.1936 --26.1801 -8.95255 19.39 --25.7653 -9.37365 18.6135 --25.1379 -9.1714 17.907 --25.1235 -8.42584 17.3577 --24.7928 -9.06175 16.7351 --24.9504 -10.0159 16.54 --24.8699 -9.77813 15.6412 --25.0956 -9.07198 14.9029 --24.8203 -9.88053 14.3753 --25.3639 -9.45066 13.6468 --25.7938 -10.3574 13.7914 --26.181 -9.60109 14.344 --26.6214 -9.08793 15.0733 --27.2731 -9.1365 15.8825 --26.8726 -8.31058 15.6607 --25.9779 -7.94232 15.4374 --25.2731 -7.62731 14.7613 --24.4756 -7.18516 14.487 --24.4357 -6.45831 13.8776 --25.2016 -6.7355 13.2178 --25.4334 -5.90063 12.588 --25.6407 -5.70514 13.643 --25.5877 -5.43469 14.5828 --25.3086 -4.56376 14.3085 --24.9828 -4.45121 13.3622 --25.5608 -3.85998 12.7932 --26.4282 -4.13316 12.5627 --26.5913 -3.22701 12.2309 --26.594 -2.57208 12.9443 --26.7012 -1.65764 13.3035 --26.5448 -0.9621601 12.4862 --26.318 -1.31883 11.5684 --25.9956 -1.33097 10.5858 --25.1867 -1.47943 11.1941 --24.4411 -1.30972 11.9535 --24.1108 -1.91808 11.2221 --24.7178 -2.5368 10.7569 --25.1267 -2.81965 11.5721 --24.5432 -3.39903 12.2095 --24.1356 -4.10669 11.6764 --23.3814 -4.69434 11.4393 --23.2924 -5.46786 10.8707 --23.0496 -5.89221 9.97981 --23.0862 -5.15294 9.27277 --22.5623 -5.65117 8.5702 --23.3728 -5.21873 8.18617 --23.0198 -4.37009 7.6553 --22.8381 -4.76251 6.71531 --22.4025 -5.6544 6.88766 --21.8221 -6.45513 7.243 --21.4399 -6.59555 8.18776 --22.1237 -7.14151 8.58826 --21.8435 -6.77451 9.50511 --21.2562 -7.56791 9.7564 --20.5894 -6.89216 9.59344 --20.3391 -6.22386 10.2844 --21.0593 -6.43292 10.9253 --20.9335 -5.79832 11.6809 --20.8546 -4.91165 11.3315 --21.1234 -4.60186 12.2539 --21.0476 -3.60482 11.9846 --22.0568 -3.72156 12.0656 --22.4229 -2.82583 11.736 --23.0751 -2.32674 12.3562 --23.0196 -1.62668 11.6531 --22.5608 -1.46798 10.7824 --21.6715 -1.09373 10.4522 --21.9586 -1.86487 9.92097 --22.1036 -1.50299 8.96405 --23.008 -1.81229 8.835 --23.7661 -2.40563 8.67985 --24.1793 -3.41455 8.76174 --23.5123 -3.5909 9.4388 --23.0986 -3.65306 10.3602 --22.4397 -3.07975 9.9437 --21.5916 -2.8296 9.34811 --20.6621 -3.15761 9.29913 --19.9371 -2.50022 9.01235 --20.0823 -2.05663 9.89497 --19.9478 -1.2457 9.36902 --20.3781 -0.3988081 9.59321 --20.669 -0.5058181 10.6278 --20.7362 -1.21023 11.3537 --20.9524 -1.95235 12.0299 --20.917 -2.31427 11.0806 --20.2164 -3.12942 11.0688 --19.333 -2.81914 10.6488 --18.3306 -2.4761 10.8219 --18.5234 -3.33856 11.3669 --18.0789 -4.18241 11.7876 --18.2974 -5.13544 11.6135 --18.9086 -5.65157 12.2542 --19.7744 -5.88956 12.7234 --20.214 -5.43267 13.4804 --21.1858 -5.07583 13.5286 --21.9615 -4.97327 14.2053 --21.2514 -4.36003 14.6096 --20.8825 -3.51733 14.24 --21.5032 -2.73668 14.1229 --21.3228 -1.75946 14.0414 --22.2305 -1.71753 14.0759 --22.1674 -0.7294791 14.37 --22.0211 -1.13287 15.2912 --22.3259 -0.1691421 15.1527 --22.0435 0.7877679 15.4526 --22.3099 1.59379 14.923 --22.9086 2.14088 15.5381 --23.4327 2.19119 14.7137 --22.7349 1.81394 14.0991 --22.6901 1.57563 13.0961 --23.4556 1.34372 12.395 --23.3723 1.18505 11.4991 --24.0724 0.5088469 11.8057 --25.0408 0.4713649 11.4617 --25.1557 -0.09699677 10.6388 --25.02 -0.1401261 9.68332 --25.6469 0.6376149 9.80482 --26.5643 0.4899109 9.95259 --26.7515 1.48182 10.0958 --26.9032 1.8316 9.17495 --26.5597 2.40939 8.51712 --26.8924 3.35555 8.42586 --27.7733 3.52738 8.79957 --28.3822 4.28917 9.00815 --28.6496 5.2499 8.82537 --29.6425 4.95198 8.8216 --30.4606 5.61892 8.98038 --30.1607 6.49139 9.39425 --30.4715 7.38861 9.15895 --29.4783 7.2489 9.21563 --29.839 7.62772 8.36497 --29.5285 8.60337 8.43811 --29.1279 8.85688 7.47968 --28.8618 8.38022 6.66563 --29.4202 7.62422 6.4091 --29.9015 7.98832 7.17886 --30.5979 8.20259 6.56177 --30.0707 8.87246 5.94509 --30.2015 9.1251 4.99271 --30.7867 8.36685 5.0261 --31.2618 7.47672 4.78821 --30.5924 6.9089 5.31942 --29.9046 7.19666 4.60303 --29.449 7.11285 3.73079 --28.5334 6.73935 3.78008 --27.6569 6.55922 3.17472 --27.3774 7.52569 2.93154 --27.5228 8.2953 3.62326 --27.6777 8.93256 4.31182 --27.1814 9.84019 4.38613 --27.0152 9.60859 3.44533 --26.3463 8.95344 3.11016 --25.6799 8.27405 2.90184 --25.7444 7.55789 3.56676 --26.3772 6.86647 3.51086 --26.3306 6.46957 2.56274 --26.0678 7.10853 1.85843 --25.3259 6.60063 1.42614 --24.674 6.87871 2.18589 --24.354 6.083 1.6884 --23.5238 5.64476 1.49169 --23.1774 6.50247 1.9926 --23.2332 5.91862 2.80852 --22.3693 5.68014 3.01948 --22.5636 6.50465 3.49103 --22.291 7.30925 2.90422 --21.6475 7.14927 3.67409 --21.0724 7.29506 2.86575 --20.8297 6.32276 2.94965 --20.4663 6.84285 3.74954 --20.0391 7.61978 3.45209 --19.2188 7.04228 3.30296 --18.7128 7.40049 2.52101 --19.2925 7.05546 1.86764 --20.017 7.28315 1.12108 --19.5185 6.9241 0.3487671 --19.3133 6.15189 0.9070231 --19.12 5.12737 0.8892201 --18.3041 5.34847 0.5083491 --17.6825 6.1404 0.2806821 --17.0173 6.88321 0.3004321 --16.0731 6.93146 0.3805461 --15.2503 6.97544 -0.09340078 --14.2809 7.28241 -0.1451879 --14.387 8.00765 -0.8039309 --13.7467 8.73298 -0.8390829 --13.9077 9.42991 -1.53027 --12.9481 9.31915 -1.16294 --12.7976 8.69424 -2.00782 --12.6919 7.82858 -1.48348 --11.8145 7.60694 -1.95208 --12.1959 7.58755 -2.93171 --12.2179 6.78221 -3.49398 --12.1477 5.75598 -3.39928 --11.5753 5.39412 -4.13109 --11.026 5.04966 -3.31778 --10.3764 4.99756 -2.62078 --9.99884 4.72605 -1.81986 --10.1489 4.85244 -0.8291499 --10.8322 5.5111 -0.5173629 --10.4136 6.04495 -1.2101 --10.8189 5.96071 -2.10283 --9.99905 6.37485 -2.52359 --10.2281 7.32643 -2.3023 --10.8462 8.05843 -2.0083 --10.4431 8.86394 -2.46212 --10.5238 9.85859 -2.67218 --10.573 10.2239 -3.58413 --11.1936 9.44463 -3.68638 --11.8969 8.8309 -4.03931 --11.5148 8.57704 -4.95341 --10.7034 8.39303 -4.4113 --11.1362 7.59297 -4.70944 --11.4201 6.65187 -5.10396 --11.5737 7.43668 -5.68176 --11.7163 7.71046 -6.58638 --11.9643 6.9971 -7.19448 --11.6017 6.08987 -7.32509 --12.0146 6.09939 -8.23126 --12.1436 5.76275 -9.24258 --11.2345 6.24773 -9.19245 --10.7806 6.60431 -9.98494 --10.7353 7.31581 -9.29093 --10.682 8.01087 -8.6196 --9.91061 8.16822 -9.17815 --9.4224 7.82109 -8.36584 --8.97017 8.65965 -8.0773 --9.17949 9.32574 -7.448 --9.41558 9.5921 -6.50229 --8.45853 9.65419 -6.22249 --8.21816 9.30679 -5.33379 --9.12762 9.82034 -5.30476 --8.9603 9.46731 -4.39415 --9.30718 9.92934 -3.55473 --9.07754 9.45559 -2.70166 --8.33858 8.83144 -2.84237 --8.99419 8.19712 -3.29516 --9.5087 7.95641 -4.12814 --10.0324 7.43393 -4.83318 --10.1041 6.72933 -5.50667 --9.72162 5.75797 -5.44711 --10.3026 5.33063 -6.06774 --10.9271 5.05992 -5.25096 --10.572 4.6707 -4.45718 --11.232 4.05549 -3.81071 --11.523 3.15866 -3.57359 --11.7099 3.48213 -2.64392 --12.6717 3.65958 -2.88172 --12.8725 4.47958 -2.30565 --12.4899 5.38334 -1.95287 --13.0053 5.73168 -1.09357 --13.9061 5.21626 -1.34658 --14.8517 5.19284 -0.9763229 --15.4197 5.8456 -0.5109169 --14.6106 6.31987 -0.8499519 --15.0447 6.24913 -1.72514 --15.4784 6.89131 -2.3545 --15.3086 7.83123 -2.7843 --15.6989 7.37366 -3.53719 --15.5233 6.48981 -3.96339 --14.9225 6.60173 -4.74889 --13.9844 6.616 -4.59388 --13.1216 6.86571 -5.13909 --13.4635 7.81867 -5.1507 --13.3419 7.40184 -4.31827 --13.4263 6.67262 -3.61472 --13.4004 5.62871 -3.86149 --14.1281 5.40602 -4.4228 --14.1154 4.8013 -5.19037 --15.0817 4.84439 -5.41049 --15.2717 5.73521 -5.79179 --16.1499 6.05564 -6.16595 --16.4682 7.04597 -6.32428 --16.9302 7.60502 -5.6828 --16.7302 8.48559 -5.46507 --16.6885 9.4595 -5.64372 --17.6839 9.73689 -5.42704 --18.5986 9.95378 -5.85043 --19.0719 9.57111 -5.00026 --18.8877 9.83801 -4.0256 --19.513 10.6138 -3.80188 --20.5051 10.6743 -4.01591 --21.1561 9.86307 -4.00896 --21.1519 8.81741 -3.94878 --20.2235 9.21195 -3.89795 --19.3659 8.88726 -3.47903 --18.8006 8.23273 -4.00827 --19.3687 7.9456 -4.731 --19.2728 6.95202 -4.7615 --19.5983 6.10917 -4.32602 --20.2171 5.8745 -5.006 --19.6539 5.08108 -4.9063 --18.9857 4.38213 -5.23773 --18.1075 4.75558 -4.92255 --18.4641 4.84977 -3.98064 --18.6762 3.87172 -3.79692 --18.6936 3.19802 -3.04861 --19.5227 3.79903 -2.98037 --19.5678 4.41394 -3.80523 --20.3094 4.35352 -4.41732 --20.0781 3.53678 -4.98257 --19.6286 2.67122 -5.3583 --19.1439 2.1681 -4.5849 --18.2724 1.59576 -4.7822 --18.6027 1.32736 -3.92941 --19.1592 1.24493 -3.06267 --19.3896 0.3918949 -3.52466 --20.197 -0.1223351 -3.90723 --20.7291 0.3309289 -4.60034 --19.8374 0.4542819 -5.07212 --19.8426 -0.5311451 -4.83943 --20.8073 -0.7432431 -5.10712 --20.8311 -0.1517291 -5.91389 --21.7451 -0.5019971 -6.32989 --21.5395 -1.47848 -6.30417 --22.46 -1.31902 -5.96875 --23.3597 -1.07899 -6.26087 --23.5589 -1.99185 -6.35131 --23.8154 -2.08836 -5.43432 --23.0947 -2.77464 -5.67373 --22.1498 -2.45761 -5.83004 --21.2261 -2.9042 -5.63276 --20.3115 -2.98593 -5.85292 --20.3545 -3.7125 -6.56958 --19.452 -3.26868 -6.45938 --18.6563 -2.81125 -6.20628 --18.7165 -1.89256 -6.66738 --17.9805 -1.21646 -6.75457 --17.4952 -0.3717351 -6.9934 --18.1942 0.2106499 -7.45817 --18.8957 0.8307839 -7.09259 --18.2028 1.30242 -7.58214 --18.3339 2.14608 -7.11048 --17.9077 1.32662 -6.60519 --17.3929 2.21233 -6.65665 --17.2748 2.77727 -7.44567 --16.9876 3.53021 -8.02394 --16.1106 3.72551 -7.73011 --15.5881 4.04524 -8.519 --15.7128 4.76379 -9.20817 --15.4165 5.51476 -8.63714 --15.5077 5.88234 -7.73269 --16.407 5.60722 -8.10002 --17.2045 5.95662 -7.62466 --17.9496 6.11831 -8.29189 --18.6815 5.41541 -8.49745 --19.2042 5.66753 -7.74727 --19.7477 4.95403 -7.50318 --19.8178 4.41262 -8.25808 --20.0241 3.80419 -9.03675 --20.4819 4.63743 -9.00464 --19.9207 5.45914 -9.25423 --19.7921 6.37978 -8.85907 --20.3507 7.14918 -8.73126 --20.3127 8.10657 -8.52184 --21.1233 8.20438 -7.89168 --20.8153 8.87648 -7.21366 --20.4778 7.99613 -6.94637 --20.4482 7.49316 -6.10296 --21.058 7.89083 -5.44367 --21.5354 8.44194 -6.14296 --22.4881 8.47635 -5.92487 --22.7136 9.20825 -6.58032 --23.0945 9.95473 -7.12956 --23.7045 9.14438 -7.23641 --23.6321 9.31128 -8.29303 --24.4334 9.87863 -8.43637 --24.3875 10.4852 -7.62894 --24.805 11.1656 -8.1772 --25.7983 11.3854 -8.00778 --25.4015 12.2749 -8.1789 --24.8728 12.1863 -9.04184 --25.174 12.6379 -9.863 --25.929 12.1036 -10.3058 --26.6911 11.4667 -10.2268 --26.2995 10.5914 -10.5764 --25.9527 10.5517 -9.60666 --25.0238 10.7722 -9.78144 --24.5026 10.6294 -10.6642 --24.907 11.2179 -11.3722 --24.8136 12.1902 -11.2656 --24.318 12.8448 -10.7686 --23.2926 12.9205 -10.7046 --23.5386 12.5011 -9.85447 --23.3961 11.6934 -10.4083 --22.5949 11.7602 -9.75761 --23.3465 11.1792 -9.39475 --22.6368 10.4139 -9.17901 --23.0775 9.5903 -9.40562 --22.3863 9.23677 -8.76261 --22.084 8.27614 -8.83622 --21.3969 8.96469 -9.25081 --20.4875 9.30637 -9.28358 --19.8938 9.44747 -10.0615 --18.9414 9.34533 -9.6246 --18.4628 10.2351 -9.55128 --17.7164 10.9549 -9.60271 --16.9629 11.347 -9.09945 --17.5345 12.2014 -9.2866 --17.4949 12.4905 -8.33908 --16.6387 12.4656 -7.77493 --15.9646 12.0387 -7.23904 --15.9506 11.1949 -6.65031 --16.3122 10.4972 -7.25315 --16.8471 9.73084 -6.93524 --17.5557 10.25 -6.61611 --17.9021 10.9991 -7.16127 --18.7917 11.1719 -6.67434 --18.6056 11.7968 -5.88554 --17.8028 12.2446 -5.49451 --17.0098 12.7118 -5.0387 --16.107 12.2979 -4.95444 --15.6959 11.9438 -4.10595 --16.4418 12.3408 -3.53487 --15.6307 12.9079 -3.50283 --15.8986 13.6975 -4.02855 --15.067 14.1614 -4.48553 --15.2637 13.6706 -5.38181 --14.829 13.2131 -6.20256 --15.3153 12.4525 -5.88979 --14.7749 11.6948 -5.40584 --15.2776 10.9008 -5.06106 --15.0973 10.0995 -5.56591 --14.9843 10.5632 -6.41795 --14.179 10.3675 -7.02502 --13.3261 10.5878 -6.63335 --12.6441 11.1266 -6.32804 --12.8244 11.679 -5.50818 --13.4707 12.3861 -5.07084 --12.7579 12.3411 -4.42671 --12.7696 11.5541 -3.80566 --13.2534 10.9773 -4.45564 --13.9531 10.7666 -5.06869 --13.6843 9.96968 -5.61857 --13.6596 9.00316 -5.91481 --14.6007 8.80708 -5.83626 --15.5779 8.71023 -6.06432 --15.2 9.33495 -6.80079 --15.462 8.3841 -7.10268 --14.8532 7.9097 -7.79004 --14.3834 7.69091 -6.86761 --15.0428 6.93855 -6.85699 --14.3667 6.37514 -7.23178 --14.2355 5.42794 -7.12098 --13.3347 4.95422 -7.26355 --13.3137 4.34339 -8.14099 --13.1848 4.01897 -9.10932 --13.2269 3.04417 -8.93466 --13.176 2.08737 -8.58898 --12.7201 2.7952 -8.01062 --12.9957 1.94764 -7.60114 --12.6957 1.34224 -6.80831 --13.0986 1.86618 -6.14069 --12.7098 2.82953 -6.48367 --11.8794 2.94885 -6.04148 --11.1762 3.3857 -6.62258 --10.4282 4.03399 -6.41549 --9.49174 4.21107 -6.71154 --9.0332 4.23622 -7.55147 --8.86703 4.85123 -8.30278 --7.90794 5.25144 -8.33654 --7.24138 4.82035 -8.94138 --7.81053 4.02614 -8.89511 --8.18457 3.08894 -9.15466 --7.42925 3.3879 -9.77915 --6.89185 3.38358 -8.93517 --5.94623 3.5893 -8.74905 --5.78587 4.23851 -7.97279 --6.26167 3.5626 -7.44097 --6.19006 3.27009 -6.42184 --6.76573 2.4857 -6.04426 --7.06767 3.08365 -5.36044 --6.46502 2.81042 -4.59868 --6.72946 2.46806 -3.73044 --6.81441 1.50719 -4.11158 --7.41403 1.55898 -4.95001 --7.60858 1.1741 -5.81483 --8.15298 2.01416 -5.65738 --8.32222 2.35061 -4.81961 --7.78286 3.19303 -4.63598 --7.41137 4.07246 -4.86739 --7.96127 4.73726 -4.54939 --8.72482 4.73233 -5.17417 --9.55905 4.28055 -4.92535 --9.41737 5.00148 -4.28272 --8.66152 5.61794 -4.03895 --8.65811 6.61591 -3.82767 --8.16763 7.27356 -3.21333 --8.49703 7.29976 -2.33935 --7.56766 7.28921 -2.07419 --7.24899 8.10509 -1.49993 --7.29901 8.82218 -0.8172299 --7.22757 9.58276 -0.2351349 --7.75972 10.2704 0.3407071 --8.39822 9.8774 1.02347 --7.77825 9.43214 1.67385 --7.63851 8.55739 1.2645 --8.55409 8.40194 1.49906 --9.54712 8.29805 1.27062 --9.48876 8.30276 0.2935551 --9.54763 7.32849 0.1585261 --9.15259 6.72385 -0.5299689 --9.12374 5.68915 -0.5333089 --8.09509 5.87984 -0.6329369 --7.16409 6.14663 -0.8649879 --7.14394 5.9342 0.1448351 --7.30989 5.50204 0.9595921 --7.30882 5.40363 1.96032 --7.83346 4.75494 1.41691 --8.31249 4.63033 2.26168 --8.70018 5.45677 1.88069 --9.39198 4.82683 1.5159 --10.2497 4.40521 1.48668 --10.2421 3.60649 0.9856751 --10.1543 3.35928 1.8981 --10.9459 2.79278 1.76277 --11.7209 2.84382 1.17626 --11.3249 3.23014 0.2801721 --11.3316 3.8874 -0.4748329 --10.6441 4.18692 0.1500721 --11.43 4.27712 0.8062941 --12.0001 4.59456 -0.03282558 --12.4536 4.36807 -0.8914329 --12.9656 3.52097 -1.2395 --13.6665 3.77073 -1.95519 --14.4875 4.00539 -2.39507 --14.4788 3.12328 -2.81467 --14.3877 3.63809 -3.71945 --15.1304 4.19263 -4.03044 --15.682 5.05209 -4.08885 --16.3302 4.40658 -4.46787 --16.4883 5.17977 -5.12836 --17.3295 5.18545 -5.77468 --17.8902 4.72852 -6.43217 --17.4978 3.78816 -6.54906 --17.5214 4.3233 -7.38828 --18.3023 3.76164 -7.73416 --18.8648 3.01798 -8.16287 --19.1935 2.13466 -8.25581 --19.0216 2.45282 -9.17873 --18.3109 1.78565 -9.29458 --17.5879 1.07993 -9.50118 --17.1957 0.4337719 -10.1499 --17.4094 -0.2813301 -9.49481 --17.12 0.1725629 -8.69921 --17.8142 -0.5341421 -8.44098 --16.948 -0.7491441 -8.08392 --16.726 -1.59539 -8.54765 --16.3894 -2.43117 -8.11806 --16.4664 -2.68833 -9.07415 --17.161 -3.37969 -9.37019 --17.2573 -3.63693 -10.2407 --17.5699 -4.48494 -10.7465 --18.0462 -5.24585 -10.2972 --17.046 -5.36345 -10.1238 --16.7919 -6.11464 -10.7784 --15.768 -5.89248 -10.8483 --14.8823 -5.45584 -10.6175 --14.002 -5.85806 -10.778 --14.6287 -6.6302 -10.9128 --15.5864 -7.01671 -10.9074 --15.6101 -6.77318 -11.8627 --15.1765 -7.60365 -12.2757 --16.0408 -8.00621 -12.2907 --17.1017 -7.90177 -12.1747 --17.237 -7.3157 -12.9705 --17.3192 -6.8145 -12.1483 --18.2605 -6.82124 -12.0673 --18.1814 -7.70392 -12.5244 --18.0131 -7.93409 -13.4833 --18.1246 -7.9925 -14.3695 --17.7641 -7.63038 -15.2641 --18.416 -6.81336 -15.1016 --18.793 -5.96586 -14.6921 --18.8685 -5.31119 -15.4316 --19.5514 -5.76792 -15.9477 --19.617 -4.86232 -16.1876 --20.2038 -4.38558 -16.9137 --19.7246 -3.58536 -16.662 --19.1114 -3.23296 -17.4619 --18.3767 -3.85677 -17.7577 --19.0424 -4.08823 -18.4836 --19.0869 -4.32678 -19.4445 --19.0292 -4.38935 -20.4728 --19.6078 -4.51076 -21.3364 --18.992 -4.9738 -21.9051 --18.6579 -4.11071 -21.9686 --17.9432 -4.45063 -22.6153 --17.599 -4.74409 -23.5639 --17.2532 -3.97686 -23.0387 --16.7655 -3.12116 -23.0206 --16.9809 -2.59668 -22.2243 --16.2563 -2.51724 -21.5019 --15.6278 -3.04796 -21.0019 --15.9348 -3.03495 -20.0513 --15.8446 -4.10863 -19.9915 --14.9598 -3.84776 -19.7083 --14.6766 -2.95459 -19.2593 --14.7783 -2.15762 -19.7842 --15.5933 -1.64263 -19.9579 --15.651 -0.7080521 -20.0752 --16.2167 -1.18483 -20.7433 --16.5569 -0.3364211 -21.0875 --17.1472 0.4057409 -21.2424 --17.9906 0.1318169 -20.8425 --18.6775 -0.4637851 -21.0886 --18.7367 -1.44185 -20.9611 --18.4745 -0.8322611 -20.2082 --18.624 -0.1363201 -19.4956 --19.248 0.7037379 -19.5028 --18.7388 1.50873 -19.328 --19.4803 1.68564 -18.7561 --20.5044 1.59286 -18.7326 --21.0812 0.8775759 -18.4469 --20.5804 0.1627119 -18.9419 --20.6042 -0.5437181 -19.6138 --20.4984 -1.60833 -19.5088 --19.8959 -1.34725 -20.3103 --19.2489 -1.86451 -19.8101 --19.8442 -2.68179 -19.9903 --20.2627 -3.24886 -20.657 --20.8206 -4.02545 -20.3054 --21.5284 -4.34913 -20.9234 --21.744 -5.30256 -21.2814 --21.2637 -5.49298 -22.1912 --20.9915 -6.22891 -21.6213 --21.2326 -6.62476 -20.7031 --20.4457 -6.48843 -20.1067 --21.3012 -6.19876 -19.5073 --20.7945 -6.82727 -18.9251 --20.1509 -6.07596 -18.816 --19.1103 -5.81893 -18.852 --18.9732 -6.8106 -18.9741 --19.3705 -6.80477 -19.8954 --19.0736 -7.5246 -20.585 --18.2613 -6.99293 -20.5625 --17.6523 -6.42853 -20.0983 --16.6682 -6.14715 -19.8434 --16.2363 -5.27509 -20.1385 --15.4526 -5.95183 -20.1411 --15.6922 -6.92491 -20.3256 --16.2187 -7.5523 -19.7738 --16.3353 -8.45429 -20.1194 --15.8048 -8.60722 -19.3075 --16.0203 -8.95795 -18.4104 --16.8407 -8.51878 -17.9814 --17.5036 -7.9811 -18.462 --17.496 -8.0029 -17.4706 --17.4311 -7.07083 -17.9247 --18.4112 -7.3029 -17.8965 --19.3189 -7.63071 -18.0912 --19.6758 -8.14119 -18.8633 --20.1928 -8.83599 -19.2276 --20.5362 -9.20437 -18.4003 --20.1805 -9.13986 -17.4574 --19.6885 -8.58674 -16.7814 --18.8646 -9.23245 -16.8201 --19.4287 -9.88693 -17.2959 --19.9701 -10.1985 -18.1452 --19.2643 -10.2044 -18.8829 --18.2471 -10.3698 -18.7306 --18.2607 -10.8714 -19.5212 --17.349 -10.9621 -19.0757 --17.1728 -10.5634 -18.2374 --16.6719 -11.1398 -17.6331 --15.8123 -11.2429 -17.1 --15.7415 -10.9853 -16.1459 --15.484 -11.6851 -15.438 --14.8397 -11.2007 -14.8804 --14.5464 -12.1573 -14.7748 --14.0417 -12.7586 -14.1692 --14.8255 -13.3139 -13.8861 --15.0649 -13.0726 -12.9215 --14.855 -12.0544 -13.0681 --15.4749 -11.8212 -13.777 --16.0516 -11.4088 -14.4742 --15.7481 -10.627 -13.913 --15.5705 -9.68453 -14.126 --16.1726 -8.89964 -14.4031 --16.2877 -9.02743 -13.4751 --17.1869 -9.52963 -13.2164 --17.9365 -10.1629 -12.9775 --18.4047 -9.6677 -13.7014 --18.9411 -9.50943 -12.9037 --19.519 -9.88829 -12.166 --19.7399 -10.7148 -12.7402 --18.7289 -11.0874 -12.7754 --18.6871 -11.3638 -13.72 --19.3376 -12.1078 -13.5416 --19.273 -12.7159 -12.8039 --19.3146 -13.4692 -12.1574 --19.6442 -14.2849 -12.7201 --19.1709 -13.6961 -13.4347 --19.4704 -13.5126 -14.3045 --18.7866 -12.7799 -14.2901 --18.9128 -12.538 -15.2347 --19.7194 -11.9218 -15.5499 --19.9831 -11.4333 -14.6918 --20.613 -10.7654 -14.3199 --21.154 -11.5483 -14.4957 --21.6933 -11.096 -15.1568 --22.5262 -10.5591 -15.0268 --23.4114 -10.887 -15.4288 --23.2281 -9.91541 -15.4572 --22.6999 -9.16141 -15.8944 --21.8371 -8.81149 -16.3126 --21.5408 -8.08511 -15.6972 --20.7441 -7.47828 -15.9343 --19.8581 -7.46703 -15.4813 --20.6733 -7.19067 -14.9009 --20.7967 -6.22852 -14.7009 --20.7077 -5.90648 -15.6517 --21.4205 -6.09353 -16.361 --21.8981 -6.54667 -15.7191 --22.8655 -6.34797 -15.5698 --22.6583 -6.70301 -14.6793 --21.9507 -6.98463 -13.9696 --21.9822 -7.96415 -14.3465 --21.329 -8.16353 -13.6978 --21.5021 -8.49353 -12.7555 --21.3996 -8.9939 -11.9011 --22.2397 -9.63093 -11.9988 --21.4169 -10.1236 -11.7952 --21.9706 -10.4008 -12.5368 --22.704 -10.7317 -11.9997 --22.6154 -10.889 -10.9681 --22.7963 -11.4315 -10.0462 --21.8905 -11.1696 -10.1984 --21.4624 -10.6179 -9.50345 --21.8774 -9.85874 -9.03791 --21.5885 -10.1511 -8.1827 --20.6214 -9.94133 -8.52348 --19.7331 -9.66824 -8.24706 --19.6182 -9.73862 -7.21172 --20.6276 -9.68963 -6.88797 --21.5595 -9.44883 -6.98547 --22.321 -9.46369 -6.37868 --22.0547 -9.14463 -5.43934 --21.3056 -8.4327 -5.28123 --21.2383 -7.67902 -4.65624 --22.2536 -7.81655 -4.78297 --22.6313 -7.02882 -5.30861 --23.5355 -6.67441 -5.47654 --23.0509 -6.39894 -6.3581 --22.3575 -6.95432 -6.78931 --23.1048 -6.82569 -7.40569 --23.2714 -6.84595 -8.35925 --22.4942 -7.42973 -8.40523 --22.3994 -8.44993 -8.43815 --21.4312 -8.85421 -8.50906 --20.614 -8.47026 -8.87779 --20.5102 -8.30614 -7.90502 --20.737 -7.40812 -8.28047 --20.6615 -7.2783 -9.26135 --21.1854 -7.4988 -10.0818 --22.1749 -7.44367 -10.1385 --23.1307 -7.16925 -10.4427 --23.3337 -8.15553 -10.3792 --23.3214 -9.06716 -10.0132 --22.9874 -9.00068 -9.09937 --23.6518 -8.46115 -8.56621 --24.6083 -8.33062 -8.71314 --24.5775 -7.91479 -9.68922 --25.5722 -7.97489 -9.72691 --25.2321 -8.79316 -10.1483 --25.3648 -8.14991 -10.93 --25.5658 -7.31133 -11.4628 --25.5347 -6.48646 -10.8568 --26.3106 -7.05684 -10.5244 --27.1367 -6.95092 -10.9095 --28.1496 -6.81726 -10.6646 --28.0746 -6.81552 -11.6432 --28.9204 -6.85949 -12.2347 --29.5158 -7.2523 -12.8443 --28.9312 -7.97094 -13.0851 --28.1701 -8.52727 -13.4394 --28.5058 -8.79837 -14.3177 --27.8614 -9.45037 -14.5719 --27.3165 -8.70347 -14.7457 --26.4687 -9.19666 -14.9029 --25.7113 -9.8013 -14.9567 --25.0643 -10.0408 -15.6758 --25.9843 -10.3556 -16.0932 --26.5471 -11.0352 -15.6051 --27.021 -11.9086 -15.5411 --26.4241 -11.7843 -14.7318 --26.3814 -12.5812 -15.1366 --26.3795 -12.964 -15.9997 --27.2844 -13.4095 -15.7998 --26.9271 -14.3325 -15.7698 --26.8113 -15.2286 -15.3016 --27.2849 -16.0883 -15.543 --28.2021 -16.4883 -15.6375 --28.9118 -15.8527 -15.9496 --29.4905 -15.2836 -15.3033 --30.1107 -15.2602 -14.5336 --29.4673 -15.4286 -13.7832 --30.1651 -16.0709 -13.5739 --30.3851 -16.3978 -12.6314 --31.1881 -15.853 -12.8245 --30.7387 -15.434 -12.0495 --30.337 -15.4006 -11.1233 --29.3268 -15.5851 -11.1554 --28.7961 -15.1826 -11.9621 --29.2135 -14.4098 -12.5822 --28.7026 -14.049 -11.7903 --29.4718 -13.48 -12.1127 --30.3263 -14.0433 -12.2379 --31.0087 -13.3105 -12.562 --31.6191 -13.3637 -11.8237 --31.2445 -12.8141 -11.0915 --31.5801 -11.8785 -11.3345 --30.854 -11.3279 -11.0837 --29.9775 -10.9221 -11.2704 --29.6001 -10.0102 -11.1846 --30.2067 -9.21227 -11.0269 --29.6461 -8.63992 -11.5282 --29.6166 -7.73654 -11.0927 --29.7743 -6.80952 -10.7688 --30.6488 -6.25998 -10.778 --30.0154 -5.45339 -10.6363 --29.3968 -5.19754 -9.86278 --29.0682 -5.79428 -10.6034 --28.5322 -4.99089 -11.0523 --28.0498 -5.41028 -11.9037 --28.1254 -4.4165 -11.9805 --27.5696 -4.33426 -11.134 --26.6569 -4.53009 -10.6749 --26.7596 -3.51603 -10.5138 --26.5177 -2.56203 -10.3385 --26.2748 -2.24011 -9.46086 --26.7587 -2.48875 -8.58775 --26.8949 -1.6167 -8.91524 --27.1001 -0.8727731 -8.26105 --28.1074 -0.9495181 -8.52323 --28.2406 -1.86336 -8.14695 --29.1279 -1.81261 -7.73355 --30.0412 -1.87763 -7.39229 --30.0373 -1.7388 -6.4421 --30.3653 -1.61133 -5.57153 --30.0071 -1.9172 -4.68311 --29.0639 -1.58439 -4.84869 --29.1542 -0.6287571 -5.20699 --29.2945 -1.31735 -5.92125 --28.6951 -0.5709951 -6.29527 --27.7625 -0.6045741 -5.95797 --27.413 -1.32677 -5.32575 --27.3992 -2.23503 -5.52083 --28.2173 -2.67215 -4.96722 --28.1936 -2.80461 -3.98196 --28.1394 -2.86364 -2.98111 --28.998 -2.21684 -3.113 --28.9801 -1.242 -3.07789 --29.2173 -0.3706141 -3.23703 --29.8633 0.3819099 -3.15063 --29.9937 1.08532 -3.89204 --30.9831 0.8294419 -4.2029 --31.265 1.46323 -3.45368 --30.7796 1.99087 -2.73087 --31.2593 2.55891 -3.41221 --31.4322 2.98219 -4.3087 --30.7454 2.85519 -4.96846 --30.6785 1.85998 -5.16275 --30.9227 1.4169 -6.02006 --31.6726 1.76526 -6.55666 --31.2014 1.66531 -7.40743 --30.4989 2.27539 -7.55355 --30.0193 2.82024 -6.87711 --30.4914 2.96861 -6.00159 --30.0943 3.84834 -5.80823 --30.6935 4.0374 -6.61104 --30.7213 4.58755 -7.46554 --31.5334 5.04326 -7.2008 --31.1986 5.99822 -6.85385 --30.3724 6.58032 -7.15795 --29.3241 6.71562 -7.03353 --29.408 5.85247 -6.44407 --30.3863 5.90785 -6.15416 --30.6005 5.27053 -5.28232 --29.6812 5.30733 -4.97177 --29.0914 4.54776 -5.4126 --29.0042 4.16937 -6.32179 --28.1731 3.87765 -5.90747 --27.7317 4.31836 -6.68478 --27.1357 3.83249 -6.05319 --27.1404 4.576 -5.42171 --26.9549 5.35894 -4.83619 --27.1806 5.66493 -3.87852 --27.6136 6.5081 -4.13241 --28.0098 7.12844 -3.52965 --28.9461 6.82156 -3.27433 --29.8856 6.99889 -3.12897 --30.1669 6.13522 -3.59491 --29.5307 5.33017 -3.27734 --29.6611 5.03957 -2.37958 --29.6776 4.34286 -1.72301 --30.4161 4.74929 -1.17822 --30.2437 4.5608 -0.2020719 --30.4996 3.67256 0.2289931 --31.4015 3.32453 -0.1085739 --30.9705 2.40719 -0.2701209 --31.0933 1.89655 0.5632351 --30.9248 2.7794 0.9543811 --30.2854 3.33134 1.45602 --31.2458 3.30808 1.80708 --31.7923 4.19225 1.65734 --31.6637 3.99849 2.6438 --32.4203 4.55891 2.36126 --33.0296 5.21834 2.84718 --33.7203 5.31557 2.09953 --34.082 6.23692 2.01545 --34.0994 6.96242 2.64027 --34.4457 7.61008 1.90678 --34.7105 8.57714 1.82871 --34.0877 8.57656 2.65179 --33.1361 8.84915 2.76592 --32.6935 9.81024 2.84905 --32.0533 9.89021 2.10025 --31.2653 10.2474 1.46962 --30.4456 10.7164 1.50993 --30.2051 11.1495 0.6525131 --29.3704 11.5622 0.3392291 --29.0961 10.8239 1.00084 --28.3957 11.1394 1.64397 --28.0562 10.3644 1.16143 --28.3535 9.57279 0.7101611 --28.0068 9.21822 -0.07460388 --27.4338 10.0198 -0.1065269 --26.5419 9.91777 -0.5325629 --25.691 9.62774 -0.9747849 --26.2127 8.83648 -0.7282919 --25.4684 8.13927 -0.9196469 --26.0544 7.41042 -0.5711419 --26.827 7.32799 -1.18345 --27.3038 8.16727 -0.9387929 --27.8678 7.84512 -1.68295 --27.1304 7.59791 -2.31056 --27.2293 6.70011 -1.90829 --26.8836 6.26997 -1.16938 --27.3018 6.18946 -0.2832759 --28.037 5.51473 -0.5245249 --28.6713 5.05802 0.01936942 --28.0733 4.30539 -0.1666699 --27.1442 4.61702 -0.3198909 --26.636 3.80858 -0.6461129 --25.8913 4.17893 -1.24135 --25.0973 3.59859 -1.56521 --24.1104 3.5199 -1.7993 --23.2448 3.36908 -1.21603 --22.8379 4.22902 -0.9817719 --22.6878 3.69788 -0.1510819 --22.8014 2.73863 -0.4565029 --22.1681 2.19973 -1.03789 --21.6676 1.98279 -1.87826 --20.9072 2.27907 -2.36655 --20.1649 1.88298 -1.77811 --19.8448 2.704 -1.19085 --19.7198 2.22191 -0.2348379 --19.796 1.22464 -0.2212119 --20.2013 0.6173169 -0.8109259 --20.6323 -0.1289691 -1.30149 --21.0184 -0.4701381 -2.13347 --21.9924 -0.8434491 -2.1511 --22.1048 -0.2135791 -2.91264 --22.1701 -1.21145 -3.15308 --21.7026 -2.02938 -2.82892 --21.3088 -1.56701 -3.57607 --21.0296 -2.52795 -3.42786 --20.2286 -2.21479 -2.95583 --19.556 -2.37035 -2.22653 --19.0579 -3.23614 -2.21581 --19.0841 -4.16074 -1.71935 --19.9574 -4.28446 -2.17821 --20.3215 -4.22641 -1.26593 --21.1023 -3.69402 -0.8745999 --21.8834 -3.45944 -0.3635359 --22.5017 -3.22909 0.3661381 --22.4834 -4.09257 0.8167011 --21.5981 -4.01555 0.4854791 --20.9798 -3.4286 1.06973 --20.9027 -3.77549 1.94949 --20.3769 -3.58769 2.72147 --20.1407 -3.17675 3.57266 --21.1653 -3.16098 3.57952 --20.9782 -2.27462 3.1002 --20.3876 -2.62354 2.36148 --19.9176 -2.36989 1.4723 --20.1849 -1.55414 0.9620751 --19.302 -1.78172 0.5458511 --18.925 -1.26163 -0.1415559 --18.9466 -1.24642 -1.08482 --19.0094 -0.2684201 -0.8252439 --19.1629 0.6642769 -1.21335 --18.2093 0.5788819 -1.6319 --17.3051 0.2144849 -1.50494 --17.2411 -0.7821791 -1.29343 --16.7012 -1.1842 -2.05998 --17.5821 -1.80669 -1.90968 --18.4715 -1.3398 -2.19486 --17.7284 -0.9058841 -2.68097 --17.6384 -0.2451301 -3.46826 --16.7318 -0.6941181 -3.14707 --16.4766 0.2915919 -3.27827 --15.7853 0.6780629 -3.82778 --15.8603 1.50818 -3.23086 --15.7459 2.07613 -4.00552 --15.2129 2.88055 -4.0293 --16.0441 3.42008 -3.83803 --16.772 3.26847 -3.2713 --17.0481 3.3034 -2.42299 --17.0217 4.29937 -2.69255 --17.16 5.08265 -3.21892 --16.9064 6.04569 -3.04884 --17.1141 6.52947 -2.23896 --17.9371 6.11381 -2.4441 --18.5396 6.10409 -1.67245 --18.7904 5.13153 -1.43602 --19.742 4.70114 -1.26851 --20.8105 4.81562 -1.37206 --20.279 5.0724 -0.5808339 --20.5637 6.05837 -0.7662359 --21.3611 5.42848 -0.5774549 --21.8805 6.24901 -0.2935159 --21.5627 6.91469 -0.8801249 --21.5593 7.85506 -1.19665 --20.6389 7.51594 -1.36899 --20.6276 8.18319 -2.11801 --19.6517 7.99789 -2.04951 --19.0489 8.05402 -1.33813 --19.2651 8.92334 -0.8753659 --18.5154 8.54232 -0.3257789 --17.6089 8.69884 0.03967842 --17.1403 9.08983 -0.7550079 --16.9603 10.056 -0.5056299 --17.9172 9.68384 -0.5207209 --18.6496 9.94074 -1.12208 --18.4394 10.9176 -0.8580399 --19.0533 10.9664 -1.68637 --19.8101 11.004 -2.38598 --20.7845 10.8062 -2.26362 --21.1219 11.3299 -1.47701 --20.9482 11.3215 -0.4693609 --20.71 10.4062 -0.1801799 --21.0843 10.8111 0.6727461 --21.2236 11.8224 0.7412651 --21.1444 12.7528 1.06079 --20.4231 12.792 1.73867 --20.1444 11.7771 1.78825 --19.2816 11.2987 1.84473 --18.534 11.8831 1.86232 --18.3155 12.4794 1.07325 --18.0288 11.9086 0.2957631 --17.2602 12.0692 -0.3634309 --16.6704 11.4872 -0.9307299 --15.8787 11.5024 -0.3678059 --15.716 11.9939 -1.22029 --16.5647 12.2562 -1.61285 --17.4659 12.5964 -1.28113 --17.1926 13.4919 -1.53298 --18.1052 13.6124 -1.11044 --18.1941 14.6358 -1.13917 --18.2533 15.5634 -1.53841 --18.0922 16.0379 -2.43636 --17.2652 15.9983 -1.85595 --17.0449 16.2069 -0.9480219 --16.7956 15.3813 -0.3285369 --16.9527 15.5094 0.6097181 --17.8223 15.4493 0.1317881 --17.4999 16.3532 0.04342042 --17.6824 17.3436 0.2827471 --16.7608 17.234 0.01388132 --16.0495 16.9437 0.6636041 --15.682 16.9122 1.58698 --16.3201 16.2658 1.97051 --15.4319 16.0201 2.37906 --14.4113 15.856 2.2497 --14.8501 14.9799 1.88701 --14.82 14.3542 1.10958 --15.8331 14.2965 1.22881 --16.2445 14.6604 0.3874261 --15.7014 14.0032 -0.1797499 --15.9365 14.4009 -1.06157 --15.3602 15.0854 -1.49592 --15.1333 14.4738 -2.23859 --15.5205 13.5288 -2.42807 --14.6305 13.1686 -2.75663 --13.9132 13.7144 -2.3277 --13.6816 13.8455 -1.37311 --14.4415 14.2573 -0.8110849 --14.3554 13.5372 -0.1144269 --13.7907 14.1178 0.4429241 --12.7852 14.5064 0.5747421 --12.1441 13.7682 0.3527431 --11.688 14.3426 0.9270441 --10.7748 13.8259 1.12115 --10.5129 13.1552 0.4652031 --9.58483 13.3521 0.6175021 --9.22793 12.95 -0.1874239 --9.7248 12.5731 -0.8963849 --10.2519 13.4463 -1.19285 --10.0482 14.4197 -1.05956 --9.67124 15.204 -1.48424 --8.81303 15.3445 -0.9836239 --8.47364 14.3015 -1.05084 --7.9609 13.7315 -0.4515009 --8.26246 13.3183 -1.25289 --8.69615 12.4512 -1.26109 --9.17819 11.8925 -1.87343 --8.83367 12.6726 -2.30815 --8.9503 11.911 -2.96 --8.6432 11.1689 -2.48141 --8.12989 10.6492 -3.11618 --7.94359 11.6142 -2.99665 --7.97105 12.3899 -3.58071 --6.9739 12.3943 -3.4197 --7.26801 13.2369 -3.23288 --6.97999 13.8113 -4.02231 --6.92008 14.6376 -4.63393 --7.53537 14.9196 -5.27154 --7.96711 14.778 -6.17542 --7.5502 14.2287 -6.80799 --7.33518 13.4245 -7.32246 --7.72637 12.4931 -7.47226 --7.55834 11.5023 -7.51813 --6.70259 11.6085 -7.13863 --6.43262 11.2629 -7.99468 --5.54268 11.481 -7.84943 --4.63687 11.0848 -7.74788 --5.08443 11.2419 -6.86425 --5.66808 10.9941 -6.13455 --6.08059 10.1061 -5.85343 --6.97294 10.5134 -6.19523 --7.94161 10.6136 -6.33629 --8.15188 10.3585 -5.36927 --8.0922 11.3303 -5.52918 --8.99209 11.5979 -5.87808 --9.92692 11.4512 -5.55554 --10.0826 10.6945 -4.95855 --10.7765 11.4011 -4.90368 --11.0336 11.9935 -4.16836 --10.5407 12.0206 -3.33543 --10.6531 12.8807 -2.8566 --11.5429 13.1202 -2.39561 --10.9235 12.5665 -1.85422 --10.5163 11.7391 -1.40956 --9.90543 11.6102 -0.6683979 --10.4072 11.2504 0.1456631 --9.52574 11.5282 0.5662861 --8.64568 11.8081 1.00293 --7.88446 11.1769 1.1497 --8.08232 11.3108 0.1626221 --7.18421 11.8266 0.2426351 --7.24949 11.9894 -0.7513159 --6.23237 11.9241 -0.8250039 --6.07268 12.3117 0.1014301 --6.04794 12.3869 1.09335 --5.96504 12.096 2.09355 --5.07852 11.6742 2.45208 --4.28603 11.9515 1.80456 --3.70267 12.4549 2.32543 --2.9301 12.3577 2.87326 --3.44473 13.1004 3.40741 --3.3138 12.1803 3.79436 --2.49269 12.6558 4.13073 --2.41089 13.5245 3.73553 --2.11934 13.8182 2.85582 --2.52019 13.2114 2.11124 --3.41986 13.4062 1.87485 --3.06329 13.1585 0.8697611 --3.9995 13.127 0.9693941 --4.01159 12.9922 -0.01687538 --4.22385 12.125 -0.4425529 --4.97685 11.5549 -0.1999029 --5.58967 10.8626 0.07890422 --6.32567 10.1799 0.3687851 --5.62422 9.84683 0.9763101 --4.81629 9.39697 0.9220071 --4.34857 8.75712 1.45231 --4.49018 8.25065 2.30054 --5.17739 7.53342 2.19485 --5.09667 6.56227 2.37434 --4.43315 5.95 2.87397 --3.66142 5.39437 2.5951 --3.35113 6.23413 3.18002 --3.78233 6.9097 2.63368 --3.16112 7.67651 2.33602 --3.17266 7.12838 1.49074 --2.25199 6.82092 1.68701 --1.63599 7.4975 2.0485 --1.14057 8.06816 2.66717 --0.943707 8.9445 3.19157 --0.523393 9.35895 3.95422 -0.138476 9.32388 3.25424 --0.05106053 10.2376 3.15861 --0.467388 10.297 2.28472 --1.42604 9.9836 2.64822 --1.39225 9.2125 2.03716 --1.23256 9.89802 1.34827 --0.630075 9.0384 1.38951 --0.197621 9.19934 0.5481991 -0.500995 9.9097 0.3311831 --0.397804 10.3138 0.5555881 --0.675505 9.67825 -0.1702709 --0.16712 9.78222 -1.01045 --0.998259 10.3881 -1.11482 --0.920501 9.51418 -1.60061 --1.94264 9.80166 -1.74254 --1.53469 10.3641 -2.44212 --0.638988 10.7543 -2.23828 -0.201844 10.516 -1.68564 -0.920025 10.2319 -2.38864 -0.455667 10.9991 -2.72112 -0.713161 11.6499 -2.10046 -0.20238 11.9739 -1.28766 -0.104399 12.4805 -2.11503 --0.966686 12.3141 -2.17912 --1.30656 12.0716 -1.26156 --2.21253 11.7856 -1.00077 --2.9335 11.6857 -0.3863279 --3.42189 10.8942 0.01735252 --3.58319 10.5459 0.9069221 --3.7044 9.81174 1.57709 --3.77973 9.82443 2.53497 --2.851 10.0689 2.76759 --3.45555 10.2612 3.58823 --3.80881 10.677 4.36824 --4.72178 10.941 4.78482 --5.47869 11.5377 4.47239 --6.27348 10.9534 4.1462 --6.48655 11.9178 3.99542 --6.68245 11.3893 4.86824 --6.87899 10.4046 5.04178 --5.95811 10.1154 5.02666 --5.40197 9.78294 4.21071 --6.23872 9.27706 4.1427 --6.47454 8.90191 5.08216 --7.33146 9.46059 4.90457 --8.01468 9.64651 4.15873 --8.71902 9.77885 3.50136 --8.55013 10.6763 2.98853 --9.22218 10.0502 2.72389 --9.76576 10.0101 3.54905 --9.97286 9.81187 4.45313 --10.0048 8.82189 4.53382 --9.57051 8.84071 5.37917 --10.1784 8.84496 6.16289 --10.9031 8.34496 5.79803 --10.6291 7.73698 4.9934 --11.1001 8.62124 4.84391 --11.3462 9.59761 4.85225 --12.3006 9.4094 4.76371 --12.368 10.3994 4.47912 --12.9045 11.0341 5.04143 --13.8185 10.9916 4.74271 --14.3137 11.8216 4.57588 --13.684 12.3941 5.18215 --12.8348 12.7914 5.1748 --12.9865 13.0324 4.18706 --12.0703 13.0901 3.76773 --11.2235 13.4361 3.3739 --11.4317 12.8314 2.6787 --10.725 12.2958 3.06964 --9.73611 12.1754 2.92224 --9.01346 12.4598 2.34894 --8.02159 12.4875 2.18395 --8.3084 13.3929 1.79439 --9.24621 13.4545 2.06868 --9.6104 13.817 2.84323 --10.0444 14.681 2.5691 --10.9408 14.9928 2.54087 --11.5731 14.4263 3.05553 --11.9768 13.7978 2.45794 --12.4719 13.2176 1.90662 --13.3796 12.8951 1.70326 --12.6242 12.3082 1.4323 --12.1726 12.4424 0.5583481 --12.3234 11.748 -0.1147959 --12.1942 11.1321 0.6867151 --11.9975 10.255 0.3832561 --12.1673 9.48752 -0.1296799 --13.0863 9.48525 0.3646551 --13.9329 9.72229 0.8873411 --14.1335 10.2679 1.66849 --14.2663 9.93174 2.56269 --13.6847 10.5604 3.00298 --12.7353 10.6814 2.72734 --12.0841 9.79055 2.91298 --11.3355 9.1549 3.10306 --10.7172 8.46235 3.25931 --9.90185 8.15034 2.906 --8.90559 7.98822 2.96448 --7.96794 7.53812 2.77102 --7.30097 7.35341 2.03517 --7.57113 7.58127 1.05269 --6.74494 8.11031 1.31677 --6.57104 8.04585 0.3078651 --6.37077 7.04694 0.5089971 --5.86905 6.21928 0.1842841 --5.30755 6.53274 0.9329481 --4.61563 5.98095 0.4786811 --4.55691 5.57784 1.30031 --5.31523 5.45697 1.92796 --5.09862 4.56844 1.45552 --6.0706 4.85085 1.45983 --6.24581 4.26475 2.12015 --7.14755 4.03691 2.60903 --7.1344 3.34806 3.36118 --6.56381 2.53526 3.52535 --6.21593 2.84172 4.4143 --7.18956 3.08622 4.39527 --6.88186 2.7388 5.30143 --7.73512 2.74521 5.7571 --7.81345 2.09734 6.42784 --7.86885 2.61475 7.29455 --7.21275 3.03907 6.75808 --8.02079 3.65558 6.48527 --8.32819 4.38637 7.05048 --7.75026 5.17371 7.37131 --8.53449 5.56414 6.86893 --9.0705 6.18399 6.29359 --9.18547 6.43868 5.37004 --10.1309 6.48984 4.95711 --10.075 5.90596 4.10914 --10.6033 5.77477 3.25684 --11.4915 5.55095 2.86298 --11.4826 6.45165 2.88619 --12.2541 6.34856 2.26058 --12.2754 7.03374 1.60909 --13.2132 7.28498 1.75081 --13.3072 6.29687 1.88416 --14.0779 6.51246 1.24737 --14.5756 5.70484 1.49237 --15.3501 6.2173 1.3197 --14.995 5.94206 0.4915031 --14.9704 4.97506 0.2475571 --14.8867 4.56571 1.12685 --14.2057 3.94815 1.39534 --13.5976 4.61955 1.78343 --13.2819 5.16665 2.51034 --14.2472 5.23537 2.79707 --14.5276 5.70771 3.56346 --13.9732 6.28778 2.90681 --13.0992 6.37031 3.40807 --13.0369 7.09092 4.03209 --13.9625 7.06634 4.32548 --14.5867 7.38594 3.6435 --14.5972 8.02436 4.4101 --15.0789 7.18608 4.62539 --15.5561 6.9159 5.49025 --15.8378 7.82428 5.45924 --16.6706 8.33384 5.64102 --17.2497 8.3269 6.36882 --17.1027 7.29181 6.47553 --17.7013 6.74951 5.9415 --18.2728 5.92549 6.08992 --19.2061 5.69527 5.75225 --19.6374 6.25774 5.06496 --20.5171 5.82204 5.06144 --20.8216 4.94617 5.40425 --20.5654 3.93048 5.26953 --20.0435 3.55313 4.5116 --19.3611 3.88696 3.78356 --20.2026 3.96436 3.1476 --20.2079 4.27207 2.14607 --19.1955 4.02096 2.10907 --19.7393 3.77259 1.3072 --20.7043 3.54772 1.53513 --21.217 4.03306 2.22869 --22.1289 4.3414 2.40394 --21.9778 4.90727 1.56706 --22.188 5.94708 1.6234 --21.5108 5.90785 0.9634941 --21.4206 6.92175 0.7647941 --21.8534 7.82194 0.6919021 --21.4815 8.44541 1.34703 --22.1249 9.13216 1.70433 --22.7184 8.39449 1.3292 --23.5615 8.67741 1.67106 --23.3613 8.92225 0.7785541 --23.4343 9.47534 0.00611501 --24.1533 10.0249 -0.4309919 --24.6745 9.84649 -1.23417 --24.0765 10.5448 -1.45637 --24.4249 11.1656 -2.01152 --25.2414 10.9792 -1.40261 --25.264 10.9464 -2.40865 --25.9243 11.0546 -3.19418 --25.9954 12.0134 -3.6847 --25.7067 11.7566 -4.58168 --25.1907 12.5228 -4.92813 --25.7522 12.8548 -5.57639 --26.0894 13.7857 -5.23268 --26.5051 14.687 -5.24813 --27.1509 14.7527 -4.50099 --27.7902 14.0271 -4.71781 --28.4303 13.3382 -4.33287 --28.0604 12.425 -4.41673 --28.4449 11.5527 -4.20893 --29.0154 10.7519 -4.1762 --29.7423 10.3848 -3.62626 --29.0771 9.75529 -3.25114 --28.4636 9.27589 -3.7982 --28.4591 9.67989 -4.72995 --27.4414 9.93293 -4.63921 --26.7807 9.54115 -3.95225 --27.0007 10.2308 -3.35417 --26.376 9.9653 -2.60018 --25.4792 9.49245 -2.891 --25.7081 8.57828 -2.63242 --25.4127 7.63445 -2.56097 --24.9193 6.77252 -2.79835 --25.4321 6.87424 -3.62368 --24.9536 6.91598 -4.53667 --25.0949 7.85999 -4.18235 --24.2061 8.35185 -4.33653 --24.0745 8.13365 -3.37724 --23.7429 9.05495 -3.05611 --23.1248 9.58027 -2.4885 --23.0958 9.76121 -3.53426 --23.8494 10.2686 -3.91943 --24.7529 10.0975 -4.39213 --24.8167 9.38584 -5.07081 --24.698 9.24554 -6.08325 --23.6644 9.51425 -5.94048 --23.0072 10.2645 -6.1597 --23.2065 10.8913 -5.3995 --22.9179 11.8494 -5.22899 --22.3579 12.1402 -4.40142 --21.4823 11.9736 -4.64223 --21.6031 11.268 -3.95098 --22.1912 11.307 -3.09905 --21.5912 11.8038 -2.47285 --20.8983 12.4775 -2.24333 --20.7455 13.487 -2.37434 --20.4978 13.1116 -1.3607 --19.4836 13.0475 -1.3608 --20.0161 12.7365 -0.5693919 --20.6945 13.2766 0.1004561 --19.9245 13.9454 0.2604961 --19.7888 14.8249 0.6497151 --20.4989 15.3962 1.09294 --20.0252 15.9409 0.4255741 --20.2931 16.2695 -0.4628899 --20.5303 17.1873 -0.3129499 --21.2132 17.3517 -0.9993989 --21.635 17.9579 -1.60284 --22.345 17.2457 -1.3793 --22.4363 17.5096 -2.34842 --22.9029 18.0194 -3.03752 --22.9782 18.6477 -2.34791 --23.9264 18.5152 -2.34204 --24.8799 18.1686 -2.28032 --25.1159 18.438 -1.36889 --25.6816 17.6265 -1.35756 --26.686 17.5441 -1.22327 --27.6022 17.3711 -1.52778 --28.2623 16.8536 -1.01294 --28.8707 17.6311 -1.08455 --29.0186 17.534 -2.06428 --28.7005 17.1163 -2.93395 --28.341 18.0369 -2.89251 --27.5369 18.6453 -3.01391 --26.7437 19.1256 -3.33699 --27.0187 20.0332 -3.47797 --26.7939 20.9147 -3.97372 --26.0383 20.5862 -4.57897 --26.8681 19.9342 -4.52514 --27.51 20.4963 -5.08118 --27.4115 21.4944 -4.88639 --27.7067 21.5405 -5.86996 --26.8684 21.4281 -6.42509 --26.7811 22.3653 -6.87811 --26.2189 22.7569 -6.2405 --25.3222 22.2456 -6.40021 --25.515 21.9115 -5.45219 --25.9744 21.1455 -5.87659 --26.3903 20.289 -5.39732 --27.0644 19.5572 -5.69625 --27.2876 20.3711 -6.25585 --27.7232 19.5245 -6.62455 --27.7964 18.5628 -6.37271 --28.3471 17.6687 -6.37751 --29.303 17.357 -6.44679 --30.1309 16.9536 -6.76217 --30.1254 17.9 -6.42401 --30.7841 17.9221 -7.20002 --29.9551 17.6989 -7.75358 --29.7982 17.8458 -8.741 --29.5214 18.8017 -9.10434 --29.4123 19.7589 -8.8559 --28.8884 20.1688 -8.06704 --28.736 19.3068 -7.59176 --27.9653 19.0667 -8.15494 --27.3462 18.3032 -8.3921 --27.8302 17.4797 -8.01376 --26.9467 17.3914 -7.60317 --26.2098 16.9931 -8.22539 --26.6651 16.121 -8.0663 --26.7417 15.4237 -7.38068 --26.722 14.55 -6.91892 --27.7368 14.6145 -7.08392 --27.6104 14.1286 -7.8877 --28.1844 14.396 -8.62136 --27.3314 13.9342 -8.99711 --27.5018 14.8597 -9.38141 --28.3075 15.4985 -9.42071 --28.0202 16.4543 -9.64596 --28.023 17.3171 -10.0645 --27.3961 17.3127 -10.8207 --26.8957 16.5055 -10.3832 --26.5178 15.6131 -10.1191 --25.6128 15.376 -10.296 --25.821 15.4928 -11.2368 --25.8867 15.3031 -12.2493 --26.4143 14.5556 -12.7675 --27.1197 13.8768 -12.4997 --26.8881 13.941 -11.5509 --27.6134 14.571 -11.3278 --27.5728 15.5615 -11.3652 --28.1417 15.4807 -12.1459 --27.2196 15.3352 -12.4232 --27.166 16.1074 -13.0977 --27.0001 15.6534 -13.9297 --26.0174 15.5751 -13.7829 --25.4125 16.0702 -13.1154 --24.4883 16.3813 -12.8174 --24.979 16.9082 -13.4551 --25.1786 17.3334 -12.5648 --24.5872 18.1127 -12.3256 --24.7345 17.5935 -11.4842 --25.1916 18.3315 -10.9061 --24.2546 18.1091 -10.6206 --23.9746 17.166 -10.1873 --23.5969 16.2928 -10.4534 --23.2238 15.6065 -9.86313 --23.9213 15.1287 -9.38353 --23.5008 15.4741 -8.52616 --24.0574 16.047 -7.88749 --24.5925 15.2674 -7.78446 --24.467 14.2615 -7.53027 --23.6026 13.9358 -7.11613 --23.9574 13.0749 -7.59301 --23.0137 13.2333 -7.47244 --22.5732 12.6268 -8.17045 --21.908 12.4193 -7.50595 --21.9517 13.3393 -7.13227 --21.0207 13.0488 -7.33482 --21.0543 13.6763 -6.55256 --21.3229 14.1302 -5.70845 --21.2057 15.0624 -5.64534 --20.5999 14.8946 -4.87888 --19.8768 14.3607 -5.32014 --19.4179 14.9342 -6.00833 --18.9145 14.9028 -6.83603 --17.8739 14.9603 -6.99184 --17.0261 14.6461 -7.38891 --16.3469 14.168 -6.74876 --16.8644 13.9676 -5.93651 --17.7358 14.5059 -6.02316 --17.241 15.2846 -5.66113 --17.8274 15.4273 -4.91201 --17.2299 16.1751 -4.79841 --16.5514 16.8753 -5.12565 --15.6381 16.7989 -5.55577 --15.2454 17.646 -5.95612 --15.7655 18.472 -5.62926 --16.0848 17.8171 -4.96095 --16.6722 18.2557 -4.21249 --15.8172 18.8644 -4.02979 --15.7053 19.2636 -3.11082 --16.4607 19.6336 -2.54308 --16.6843 19.2845 -1.61709 --17.5188 19.2527 -1.11674 --17.1611 19.6001 -0.2062059 --16.4673 20.2052 0.01248912 --16.0251 20.6163 -0.8306439 --16.7016 21.3305 -0.5482349 --16.0445 21.7821 0.01715102 --15.9532 22.8407 -0.1033119 --15.3756 23.1929 -0.8594319 --15.7502 23.4709 -1.73059 --14.9266 23.5486 -2.25361 --15.1675 23.8165 -3.14253 --15.3971 24.3701 -3.8841 --16.3762 24.4987 -3.86461 --16.9741 24.3455 -3.03916 --17.0251 23.4715 -2.47501 --17.3392 22.5895 -2.69669 --16.5629 22.1377 -3.12897 --16.5372 21.213 -3.1029 --16.3689 20.98 -4.02925 --16.7142 20.6673 -4.92059 --16.2397 19.7774 -5.27578 --16.9679 20.0878 -5.97046 --17.5778 20.8576 -5.74077 --17.8773 19.9557 -5.3316 --18.2429 20.572 -4.61467 --19.0427 20.3617 -5.08644 --19.1487 19.5967 -5.78266 --19.8825 19.5655 -5.11237 --20.4516 18.9214 -4.46369 --21.0092 18.6274 -3.707 --20.7478 19.6016 -3.81768 --21.3001 20.43 -3.74292 --21.5369 21.2207 -4.33797 --21.2397 22.0744 -3.89597 --21.3034 22.1076 -2.89636 --20.6904 21.391 -2.55568 --20.9453 21.1632 -1.68586 --21.403 20.4856 -1.13059 --20.7789 20.9561 -0.5809199 --20.0703 21.0208 0.1376621 --20.1104 21.8118 0.6710611 --20.7752 22.5307 0.7884611 --20.6672 22.9081 -0.1135699 --19.668 22.9947 -0.2081149 --19.7263 23.8208 -0.7670739 --18.8289 23.6473 -1.25644 --18.5119 22.7366 -1.20805 --18.9605 21.9497 -1.55782 --19.6015 22.6866 -1.28634 --18.9762 22.7279 -2.07258 --19.2685 23.5262 -2.60457 --18.298 23.4183 -2.70705 --17.9895 24.3855 -2.41585 --17.8728 24.577 -1.42913 --18.6013 24.9962 -1.8703 --18.0303 25.6088 -2.42637 --18.2884 26.1646 -1.66489 --18.4338 26.4762 -0.7297489 --18.7918 27.1729 -0.1346639 --19.6605 26.7341 -0.1613239 --19.3557 27.0029 0.7704401 --20.21 26.6679 1.18685 --21.15 26.7924 1.48169 --21.7172 27.1796 0.6030421 --22.1836 26.9732 -0.3066439 --22.8798 26.3874 -0.5714109 --22.7718 26.815 -1.49837 --23.026 26.4193 -2.43276 --22.6467 25.5935 -2.85048 --23.1096 25.418 -3.68799 --22.2579 25.5119 -4.32435 --21.8873 24.6409 -4.08363 --21.0859 25.0882 -4.4901 --20.6818 24.5285 -5.23986 --20.9811 23.8705 -4.53334 --21.4337 23.0242 -4.46447 --22.2123 22.4424 -4.48595 --22.8078 22.4809 -5.31991 --23.7937 22.3538 -5.47556 --23.722 23.1272 -4.85262 --23.6754 22.8204 -3.92155 --24.6307 22.6493 -4.1455 --24.4383 21.6185 -4.31251 --23.7152 21.6416 -3.68451 --23.2661 20.8856 -4.11076 --22.7141 20.4717 -4.86332 --22.4343 19.9218 -5.62493 --22.9901 19.1984 -5.9858 --23.9717 19.2426 -5.53193 --24.9155 19.2299 -5.23056 --25.0507 18.7312 -6.11858 --24.579 18.4944 -6.97285 --24.5991 18.0484 -7.83112 --23.8067 17.5434 -8.10522 --23.5594 17.1253 -8.98751 --22.5861 17.1319 -8.91695 --21.8963 17.0707 -9.6787 --21.7816 16.3642 -8.97446 --20.9871 16.1606 -8.38401 --21.1544 16.0508 -7.41429 --21.6133 16.7622 -6.8895 --22.0408 16.3322 -6.05358 --22.048 16.0566 -5.13699 --21.746 16.6427 -4.39104 --21.6479 17.3945 -4.97827 --20.7598 17.4419 -5.3567 --19.7022 17.6338 -5.4915 --19.358 16.7486 -5.20092 --19.0001 17.3722 -4.4464 --18.5239 16.9971 -3.64144 --18.3371 17.6953 -2.96645 --18.1286 18.6031 -2.54258 --17.6263 18.2391 -3.30854 --16.7564 17.992 -2.97297 --16.6435 17.1642 -3.34224 --15.7174 17.1278 -3.65505 --15.0994 17.0504 -2.98033 --14.7041 16.1081 -2.85636 --14.3438 16.1251 -3.78035 --14.1199 15.2154 -3.69995 --13.7826 15.7556 -4.51511 --13.9673 15.1114 -5.24786 --14.6043 14.9931 -5.94873 --14.2982 14.5801 -6.84063 --13.2676 14.6621 -6.79775 --12.9044 15.3863 -6.10743 --12.8412 15.7652 -7.03848 --13.8179 15.8575 -7.30687 --14.6254 15.3766 -7.49181 --14.0515 15.7506 -8.26604 --13.1913 15.2587 -7.93743 --13.0704 14.2871 -7.83145 --13.4616 13.5505 -7.36322 --14.4263 13.5978 -7.71193 --15.2117 12.9592 -7.53646 --15.2397 13.0261 -8.54244 --16.0182 13.1075 -9.2427 --16.1446 14.0665 -9.00893 --16.9791 14.482 -9.39612 --16.8226 15.5094 -9.50108 --15.8756 15.0612 -9.68899 --15.0489 15.0452 -9.02557 --15.5042 15.9341 -8.90758 --16.3871 16.5033 -8.84363 --16.003 17.2138 -8.26638 --15.6224 16.3936 -7.92268 --16.1133 16.8876 -7.26187 --15.2117 16.7569 -6.78134 --15.1319 17.7027 -7.0536 --14.6081 18.31 -7.79186 --14.4354 18.6365 -8.72435 --14.8117 19.4652 -9.13069 --14.2434 19.6458 -9.92601 --14.3219 20.6575 -9.82757 --14.0835 20.7993 -8.88724 --13.9327 21.5816 -8.16964 --14.5541 22.3568 -8.0369 --14.658 21.8784 -7.19371 --13.8476 22.4947 -7.28846 --13.1293 22.6959 -7.94246 --13.057 22.746 -8.9288 --12.5474 22.2119 -9.64743 --11.9517 21.4312 -9.92479 --11.8358 20.5409 -10.4811 --11.1943 20.6219 -9.7497 --11.0011 19.6637 -9.68605 --10.8798 19.5162 -8.71657 --9.95039 19.7176 -9.1393 --10.2293 18.7665 -8.912 --10.8756 18.312 -8.23975 --10.1583 18.5922 -7.59052 --10.8745 19.199 -7.70335 --11.6061 19.0235 -7.09627 --12.6042 18.9966 -7.07194 --13.2068 19.7329 -6.76609 --13.8319 19.9756 -6.00731 --13.0161 20.5032 -5.88355 --12.162 20.6556 -5.40298 --11.762 20.438 -4.4417 --12.5221 19.7955 -4.65782 --11.8664 18.9985 -4.80993 --12.6669 18.587 -4.27297 --12.8672 17.6193 -4.18833 --12.5956 17.1176 -5.08277 --12.203 16.6142 -5.82685 --11.8658 16.0125 -6.47415 --11.5753 15.1731 -6.92645 --11.7731 14.2235 -6.50198 --10.8166 14.0033 -6.66395 --11.0973 13.0481 -6.76632 --11.5704 12.8444 -7.62293 --12.4405 12.5718 -8.08819 --13.0043 11.7803 -8.32459 --12.2821 11.4216 -7.85587 --11.7687 10.8394 -7.25353 --12.0237 9.86803 -7.11939 --11.4147 9.07688 -7.09721 --10.7838 8.42444 -7.56457 --10.4151 9.33783 -7.81213 --10.2323 9.55048 -8.70194 --10.2827 9.72087 -9.69325 --10.1096 9.08885 -10.4169 --10.4883 8.16055 -10.8184 --11.1526 8.5869 -11.4837 --11.4697 9.437 -11.9319 --10.5088 9.46296 -12.2137 --10.3767 10.3581 -12.4279 --10.717 10.4237 -11.4621 --9.92347 9.8409 -11.3087 --9.55691 10.5271 -10.6603 --9.10839 10.4323 -11.559 --9.51822 11.2099 -12.0698 --9.14634 12.0132 -12.5399 --9.54934 12.9027 -12.539 --9.66126 13.6804 -11.8361 --10.0432 13.9192 -10.9677 --9.175 14.2558 -10.7876 --8.59333 13.7615 -11.4713 --8.20658 14.0092 -12.3009 --8.06564 14.7557 -12.9799 --7.11117 14.9362 -13.1302 --7.11484 15.1668 -14.1267 --6.97525 16.1983 -14.0874 --7.0651 16.5686 -13.1717 --6.69712 17.3523 -13.6148 --7.50508 17.6674 -14.117 --7.74932 18.1271 -14.976 --8.35414 18.2974 -14.1387 --8.25858 19.2334 -14.2412 --9.07242 19.338 -14.8047 --8.58525 19.2552 -15.6633 --8.26629 18.9956 -16.4798 --8.567 18.3031 -15.8747 --8.80339 17.4338 -15.4985 --9.75833 17.4694 -15.3841 --9.36128 18.038 -14.7831 --9.38421 17.9274 -13.7571 --10.2788 18.3979 -13.5484 --10.4713 19.1978 -14.0332 --10.7922 19.6961 -13.2183 --10.4323 20.5686 -12.7662 --9.98238 21.4728 -12.8408 --10.8427 21.9415 -12.5412 --10.7064 22.2364 -11.5734 --11.1324 22.7032 -10.7209 --11.2107 22.602 -9.79223 --10.8261 22.5659 -8.82583 --10.7865 23.448 -9.26818 --10.9828 24.2413 -8.69829 --10.7695 24.751 -9.53057 --11.1639 25.5935 -9.87693 --12.0084 25.2794 -9.45695 --12.4676 26.1394 -9.47454 --11.9253 26.9795 -9.62965 --11.524 26.9126 -8.74322 --11.8592 27.2985 -7.83905 --11.9028 26.5259 -7.26944 --12.252 27.0343 -6.54635 --11.925 26.5711 -5.6401 --12.2735 25.8123 -5.0876 --13.333 25.7755 -5.06785 --13.7338 26.607 -5.48742 --14.7046 26.7939 -5.22075 --14.3441 27.562 -5.71306 --13.6199 28.1988 -6.09958 --13.3856 28.7841 -6.96125 --14.2819 29.133 -6.5449 --14.7881 29.652 -5.83118 --15.6172 30.0653 -6.4153 --16.2761 29.4167 -6.45287 --16.6825 28.7275 -7.11752 --16.2966 29.3663 -7.89281 --16.2354 30.347 -8.08221 --16.162 31.3416 -7.96722 --16.496 32.2945 -7.83379 --17.3264 32.7154 -7.49502 --17.376 33.5557 -6.93961 --16.8113 33.4386 -6.131 --16.6423 34.0835 -5.41732 --17.1078 33.7308 -4.60787 --17.2842 33.2345 -3.73526 --17.389 32.3048 -3.30006 --17.2397 31.3122 -3.03504 --17.2413 30.3907 -2.64011 --16.5926 30.5672 -1.84714 --17.1896 29.7607 -1.8157 --18.014 29.7614 -1.14562 --18.681 29.249 -0.6840529 --18.3695 28.7979 0.06311092 --17.6367 28.4164 0.6559691 --16.908 27.8562 0.5002321 --16.2512 27.201 0.1392141 --16.6372 26.3252 -0.06420178 --16.652 25.368 0.02058682 --17.3823 24.8261 0.5051641 --17.3577 25.0698 1.51502 --16.5441 25.6434 1.39153 --17.3571 26.1716 1.52671 --17.7062 26.103 2.48346 --18.6487 25.8187 2.64534 --18.5521 26.5653 3.28568 --18.7105 27.0455 4.20171 --19.0466 27.1345 5.1465 --18.4477 26.9204 5.96335 --19.0226 26.1491 6.07822 --18.1793 25.661 5.89391 --17.7542 24.9286 5.33894 --18.1528 24.0702 4.99122 --18.3483 23.5145 5.7748 --18.8345 23.3947 4.87795 --19.5237 23.134 4.29889 --20.4269 23.453 4.74846 --20.1462 22.6607 5.24028 --19.4624 21.9384 5.24599 --19.0344 21.2359 4.61044 --20.0438 21.0211 4.55822 --20.1742 20.0749 4.17666 --20.4124 19.7532 3.18938 --20.3512 19.3684 2.24161 --21.3262 18.9831 2.05396 --21.6577 18.307 2.78903 --21.5432 17.4068 2.42242 --21.2031 16.6442 1.86931 --20.5953 16.1426 2.47472 --20.1128 15.504 3.10221 --20.3034 15.197 2.206 --21.0868 14.629 1.82692 --21.0724 13.6413 2.02561 --21.9421 13.0763 1.78881 --22.791 12.7266 1.42813 --22.5489 13.4204 0.6979761 --22.5506 14.2707 0.1187931 --22.1294 13.7172 -0.6949629 --22.9919 13.9234 -1.19015 --22.9355 13.2158 -1.9869 --22.2086 13.4632 -2.70325 --21.7641 12.721 -3.21914 --20.7798 12.7595 -3.30013 --20.0417 12.1756 -3.70404 --19.1801 12.2047 -4.16001 --19.3397 12.8714 -4.84206 --19.2116 13.3472 -3.97008 --19.5105 13.0772 -3.08555 --19.0718 13.7675 -2.67992 --18.5089 14.467 -2.08895 --17.8783 13.8531 -2.57886 --18.3345 14.5452 -3.08744 --18.7348 15.4627 -3.22581 --18.7648 15.7871 -4.15544 --19.5971 15.9225 -3.62038 --20.2367 15.5349 -2.94867 --21.0424 15.6029 -3.49934 --21.6068 14.8602 -3.78628 --22.3289 15.1333 -4.47335 --23.1823 15.2826 -4.89144 --23.6153 14.5158 -4.47327 --23.8314 14.3534 -3.56048 --23.9375 15.2556 -3.09432 --24.3321 15.1762 -2.18371 --24.3672 14.3527 -1.58666 --25.3829 14.2879 -1.74964 --25.4659 14.88 -0.8951009 --26.4019 15.0424 -1.02345 --26.9868 14.4858 -0.4004199 --26.8645 15.1911 0.2493721 --26.3235 16.1093 0.05859842 --25.8803 16.7781 0.6393861 --24.9563 16.7921 0.1940701 --25.0996 16.336 -0.6739559 --24.3119 15.9334 -1.15031 --23.8007 15.2316 -0.6280479 --23.9731 15.457 0.4097101 --24.8664 15.4716 0.8796181 --24.4259 15.0229 1.67603 --23.4921 15.1887 1.42569 --23.7305 14.4782 0.7219131 --23.3165 13.9112 1.47808 --23.0257 13.2915 2.2304 --23.7803 12.689 2.12232 --24.4119 12.0659 2.53427 --24.4182 12.6209 3.34293 --24.929 13.3691 3.80775 --25.4502 12.7318 4.36143 --25.8512 12.1795 3.5829 --25.4181 11.5205 4.12192 --25.9251 10.6986 4.04321 --25.5372 9.77124 4.11009 --26.2067 9.07982 4.1542 --25.8902 8.35485 4.69446 --25.8821 8.37883 5.70717 --25.8623 7.53283 6.09484 --25.4361 6.86883 6.53671 --24.6974 6.41979 7.02067 --23.87 6.99475 6.91026 --24.5923 7.64689 6.62208 --24.1649 8.35164 6.10246 --24.6057 9.09881 6.64412 --24.9698 8.72895 7.5009 --25.7037 8.18324 7.88089 --26.3136 7.59813 7.27027 --26.3394 7.03508 8.04692 --26.3881 6.98992 9.08835 --25.9138 6.30267 9.57715 --25.8675 6.16545 10.5967 --26.8063 6.26047 11.0099 --26.5931 6.72695 11.8751 --26.2179 6.90624 12.7936 --25.2465 7.30104 13.047 --25.3453 8.31153 13.0389 --24.4232 7.91459 13.0303 --23.5092 7.90253 13.441 --22.9538 7.01711 13.4548 --22.5872 7.50755 12.74 --22.2369 6.61735 12.8477 --22.0503 6.73493 11.8281 --21.1634 6.85252 12.1497 --20.7454 7.38964 12.8935 --21.2391 7.74877 13.665 --20.7657 8.39357 14.2468 --20.1741 9.05597 13.7239 --19.2922 8.84092 13.4098 --18.2613 8.61245 13.4545 --17.3313 8.55324 13.5982 --16.6771 8.09225 14.1734 --16.8749 7.73011 15.0722 --16.5035 8.40804 15.7052 --17.056 7.85696 16.3241 --17.6971 7.29309 15.6975 --17.7149 6.31407 16.0366 --16.7403 6.38689 15.7 --15.9321 6.98927 15.6124 --16.0061 7.2112 16.6014 --15.8823 8.17923 16.8116 --15.4259 8.92929 17.3787 --14.8292 8.17444 17.7032 --14.2908 8.94322 17.4345 --14.6731 9.68795 18.0248 --15.5522 10.0785 17.6068 --15.6188 10.6859 18.4356 --16.6778 10.5182 18.1317 --17.4791 10.0612 17.7321 --17.8909 10.0258 16.8248 --17.921 8.96961 16.7033 --18.555 8.81343 17.3734 --19.2952 8.17621 17.3342 --19.7527 8.20408 16.4947 --20.3705 7.45076 16.1219 --21.2392 7.09885 15.9159 --21.7878 6.86279 15.1013 --21.2726 6.03072 14.8494 --20.919 5.1416 14.4963 --20.5809 4.2791 14.1208 --19.6913 4.65939 13.9702 --19.9715 5.59716 13.9264 --19.9639 6.43817 13.368 --19.2771 6.75974 13.9822 --18.9022 7.18996 13.1897 --19.5178 6.95863 12.452 --19.8683 7.78218 11.9343 --19.8172 8.63613 11.4069 --20.1734 9.56271 11.4286 --19.5866 10.4284 11.5639 --18.8471 10.3077 10.854 --19.6518 10.3152 10.3084 --20.2489 11.0885 9.95757 --19.8349 11.1896 9.1057 --19.648 11.9471 8.55018 --18.784 11.6062 8.86745 --18.3999 12.4673 8.40962 --18.4576 13.2196 8.9674 --17.482 13.2973 9.19661 --17.3843 12.3167 9.09221 --17.0247 12.2152 8.23006 --16.5096 12.9649 8.39694 --16.0057 13.0896 9.24742 --15.47 13.386 8.45323 --14.5254 13.2475 8.13213 --14.5648 12.2852 7.97273 --14.248 11.3098 8.32196 --14.136 10.5755 9.05648 --13.5737 10.3379 8.28268 --13.4713 10.507 7.31698 --12.5268 11.0092 7.42202 --12.8953 11.1881 6.46385 --13.8749 11.0223 6.13864 --14.156 11.5154 6.87835 --15.087 11.7657 6.87356 --16.0105 11.4358 6.56211 --16.887 11.166 6.2063 --17.7985 11.4229 5.8213 --18.6831 11.1254 5.36312 --18.7592 12.0543 5.62443 --19.2681 12.7588 5.11956 --19.8938 11.9562 5.15318 --19.9173 12.4085 6.09814 --20.735 11.8197 6.16165 --20.9851 11.0521 5.59494 --21.605 11.6003 6.01024 --22.1693 11.3284 6.80579 --21.9585 12.1164 7.27986 --21.8408 12.9514 7.87306 --21.4309 13.6178 8.55351 --22.2791 14.1324 8.41686 --22.9403 14.095 7.61227 --23.0426 13.4 6.9402 --23.8973 13.3357 7.43953 --23.6753 13.1139 8.36916 --24.5475 13.5451 8.42096 --24.2539 14.3101 8.93708 --23.5541 14.6482 8.27878 --23.4007 15.3319 7.53493 --23.3954 15.6122 8.4527 --22.739 15.3695 9.11169 --21.8491 15.5739 8.60609 --22.0091 15.272 7.63976 --21.585 16.0737 7.29546 --20.7148 16.5114 7.05836 --19.9115 16.9825 7.38713 --19.2248 17.1676 8.00019 --18.6335 16.3387 8.01078 --19.5078 16.3171 8.63004 --19.0149 16.9145 9.22063 --18.1045 17.3256 9.20764 --17.7458 17.2574 8.23598 --17.3275 16.4184 7.80737 --17.9038 16.6816 7.02377 --16.8832 16.6372 6.79607 --16.2193 16.0582 7.018 --15.6133 15.7253 7.79258 --15.6229 15.1301 8.6298 --15.0039 14.7373 9.31337 --14.0242 14.3474 9.4133 --13.6635 13.4528 9.65456 --12.9142 14.0499 9.30707 --12.6699 14.0819 10.3109 --13.1564 14.062 11.1319 --13.45 14.0443 12.1246 --12.9146 14.81 12.5125 --12.7008 13.8253 12.7662 --12.1545 14.2783 13.5278 --11.2733 14.1245 13.2201 --10.5426 14.812 13.0884 --11.1482 15.245 13.7764 --11.0641 15.9947 14.4443 --10.4815 16.8227 14.3761 --9.98879 17.0668 13.5391 --9.05994 17.3959 13.6144 --8.19289 17.4039 13.181 --7.65756 17.2894 12.3649 --7.16487 16.5748 12.9074 --6.98068 15.603 13.1991 --7.67139 15.5444 13.8697 --8.28259 16.1781 13.3888 --8.33855 15.4953 12.7495 --8.89007 14.7235 13.0004 --9.60722 14.8262 13.6606 --8.77268 14.8758 14.1918 --8.03127 14.1437 14.0803 --7.20942 13.5155 13.8929 --6.2819 13.9041 13.8605 --6.83052 14.1727 14.6781 --5.92842 14.657 14.598 --5.77372 13.6693 14.7089 --5.75952 12.8729 14.0547 --5.58857 12.9468 13.0404 --5.10265 12.0979 12.9197 --5.88789 11.8027 12.3595 --5.92109 12.7766 12.1148 --6.57022 13.4384 12.2217 --6.97838 14.2192 11.7786 --7.95746 14.2366 11.6211 --8.626 14.7911 11.1321 --8.96517 15.0432 10.2731 --8.57396 15.5019 9.44626 --7.96744 16.0681 8.78005 --8.20721 17.0102 9.00009 --7.42603 17.6826 8.87803 --6.74053 16.9046 8.90941 --6.14497 16.2155 9.00159 --6.85879 16.1485 9.75054 --7.55159 16.822 10.003 --8.31841 16.9826 10.6294 --9.12416 16.3801 10.2891 --10.0102 16.0504 10.0585 --9.93582 15.6495 10.968 --10.8388 15.4002 11.4115 --11.4594 16.1693 11.5813 --11.2778 15.574 12.3644 --12.1019 16.1606 12.5878 --12.6767 16.6684 11.9149 --13.5802 16.9518 11.4864 --14.0161 16.8458 10.6048 --13.6635 16.4451 9.75534 --14.077 16.6095 8.9101 --14.7558 16.9514 9.4831 --15.0319 17.4544 10.28 --15.9202 17.087 10.5756 --15.4991 16.2211 10.3806 --15.2889 16.548 11.2732 --15.194 16.4643 12.3621 --15.6553 15.9154 13.0805 --15.2944 16.243 13.8931 --14.4844 16.2308 13.39 --14.0201 16.9981 14.0054 --13.6357 17.8312 13.7303 --12.9477 18.5798 13.6604 --13.8287 18.8912 14.1531 --14.3676 18.6614 14.9535 --13.7809 18.5327 15.7608 --13.5159 19.4704 15.5759 --13.4606 20.2137 16.1982 --13.4157 21.049 16.6962 --12.4002 20.8872 16.5409 --12.0948 20.7366 15.4981 --12.7483 20.8652 14.7679 --12.2798 20.1365 14.344 --12.2062 19.2142 14.7405 --11.3736 19.4835 15.1831 --10.4242 19.4571 15.5601 --11.0002 18.6398 15.4126 --10.4488 18.0537 15.8184 --10.1777 17.0319 15.7714 --10.6429 16.1411 15.8823 --10.5366 15.1479 15.9519 --10.8437 14.6083 16.7023 --9.90431 14.7944 17.078 --9.85153 13.9508 17.5722 --9.56544 12.9779 17.7015 --10.3984 12.7535 17.2475 --10.4571 13.4697 16.5361 --9.52556 13.4076 16.6856 --9.26236 14.2916 16.1494 --9.37813 15.2612 16.3747 --8.38562 15.4282 16.711 --8.48184 15.6856 17.6591 --9.04587 16.5333 17.8117 --8.72542 17.4947 17.5006 --9.13356 17.9715 16.7171 --8.40605 18.5871 16.3313 --7.66544 18.4304 15.6566 --7.12335 18.4769 16.4799 --6.29528 18.4865 15.9011 --5.39158 18.6192 16.3981 --4.58314 18.2498 15.9979 --3.71007 17.7153 15.9009 --3.46745 17.7477 14.898 --4.28655 17.0509 14.6446 --3.99694 16.1035 14.5151 --4.31983 15.8808 15.4774 --3.49901 15.3249 15.5872 --2.95548 14.7453 16.1881 --2.85346 13.981 15.5902 --2.98141 13.2149 15.0277 --2.8911 12.3545 14.5577 --3.44351 13.0338 13.9651 --2.9431 13.0783 13.076 --2.55568 13.7207 12.4316 --3.45137 14.125 12.6074 --4.22841 14.3716 13.1864 --5.1837 14.7054 13.0432 --5.2242 15.7048 12.9008 --5.84823 15.3585 12.2435 --6.24252 15.3934 11.2625 --5.23606 15.3105 11.2369 --4.94791 16.1198 11.7909 --4.06508 15.9562 11.3657 --3.29488 16.0104 10.73 --2.79668 16.7057 11.3276 --1.90597 16.2979 11.074 --1.17183 16.9147 11.2801 --0.528299 16.6144 10.6304 -0.386695 16.8347 10.5259 -1.24483 16.7373 11.1079 -0.807577 15.824 11.2417 -1.00112 15.0994 10.5336 -0.827965 14.2257 10.9292 -1.04077 14.2725 11.8933 -0.82922 14.3329 12.8334 -0.265262 13.7264 13.4105 --0.145116 14.4998 13.8882 -0.234522 15.2684 13.3393 -0.838451 15.9264 12.999 -1.61164 16.198 13.5262 -2.58748 16.3696 13.8902 -2.53291 16.9452 14.7124 -1.91124 16.1443 14.8088 -2.48864 15.6801 15.4017 -2.85488 15.0965 16.1046 -3.19848 15.4336 16.9883 -3.37567 15.7194 17.9336 -3.68576 15.6472 18.9038 -3.73133 16.4755 19.5336 -2.97927 16.6775 18.8444 -2.3151 16.0307 19.2025 -1.42982 15.4404 18.99 -0.686562 14.7958 19.1064 -0.185258 14.1025 18.4768 --0.02865873 13.7737 17.5867 -0.549877 13.2132 17.0376 -0.35408 12.9203 16.0825 -1.23961 12.8438 16.4375 -2.22795 12.5609 16.3193 -2.8305 12.452 15.6038 -3.05241 12.2764 14.6807 -2.75195 12.9566 14.021 -3.66967 13.1078 13.6776 -4.23362 12.4455 13.3202 -5.19663 12.2563 13.0821 -4.69977 11.3401 13.1315 -5.5189 10.774 13.3025 -6.45332 10.6969 12.8958 -7.04664 10.6529 13.6536 -6.65558 11.5059 14.0257 -6.69998 12.1839 13.3709 -6.71824 13.0966 13.7324 -7.05121 14.088 13.582 -7.86337 13.6618 13.9823 -7.6852 14.3234 14.7008 -8.23142 14.8411 14.1352 -7.68516 15.5874 14.4377 -6.99505 15.7995 15.1716 -6.60596 16.4343 15.7577 -7.01105 17.0814 16.3325 -6.27136 17.6878 16.7447 -6.20135 17.8799 15.7463 -5.31077 17.447 15.6763 -4.94453 17.4954 14.7145 -4.97427 18.378 15.2491 -4.73987 18.0723 16.1844 -3.77326 17.6909 16.0876 -2.7631 17.3667 15.8566 -3.26067 17.0428 16.7168 -2.41126 16.4844 16.4742 -1.43 16.5098 16.6895 -0.726538 16.1897 17.3227 -0.338607 16.2627 16.3811 --0.340568 16.7954 15.871 --0.07459183 17.5418 16.475 --0.59678 17.3296 17.299 --0.50361 17.9657 18.0093 --1.11964 17.7331 18.7979 --1.84589 17.0462 18.8015 --2.50168 17.2567 19.4967 --3.23881 16.8432 19.0173 --3.77709 16.0569 18.7703 --3.64453 16.1423 17.7281 --3.90108 16.2293 16.7888 --4.85859 16.2068 16.6398 --4.32727 15.3166 16.5973 --4.54688 15.2931 17.6156 --4.30761 14.4432 17.0892 --4.89151 13.9237 16.3779 --4.85531 13.0398 16.8944 --4.59658 12.1778 17.3483 --4.57442 11.3451 17.9624 --4.35027 11.9708 18.7095 --4.86944 12.6624 19.2308 --5.70099 13.0731 19.5085 --5.59782 12.6426 20.3648 --4.60837 12.6136 20.685 --3.85789 12.7689 21.3312 --2.93737 12.6661 21.1216 --2.81741 13.2868 20.3856 --3.10154 14.1308 20.8294 --3.87658 14.3672 20.1952 --3.18628 15.0192 20.0057 --3.05176 15.8248 19.4832 --2.35921 15.6286 18.9129 --2.13738 15.2307 18.0519 --1.20429 14.9701 18.3182 --1.55634 14.7108 19.1984 --0.805312 14.3251 19.6892 --1.14344 15.2517 20.0725 --0.119287 15.5422 19.9042 --0.36607 16.3919 19.4238 -0.218311 17.2113 19.5215 -0.346517 17.6086 18.5822 -0.762423 18.5307 18.3856 -1.00527 18.7467 19.3784 -1.69244 18.815 20.0727 -1.61412 18.082 20.702 -1.07048 17.2656 20.4804 -0.824042 16.9264 21.4494 -0.08582117 16.3527 21.3355 --0.688262 16.5827 20.7341 --0.780652 17.3891 20.1664 --1.4795 17.9024 20.6411 --2.27095 18.1667 20.0808 --2.72659 17.764 20.9109 --3.66608 17.4102 21.1872 --3.80204 16.4528 20.8775 --4.66378 16.0681 20.5835 --4.8135 17.0747 20.4427 --5.13339 16.9208 21.3677 --6.11843 16.622 21.2725 --6.94947 16.0064 21.2379 --7.51166 16.0827 22.0957 --8.35459 16.5282 21.7075 --8.50244 15.5476 21.901 --8.46655 14.6384 21.4204 --7.86248 15.1912 20.8568 --7.90182 15.0691 19.8211 --8.37037 14.2333 19.4651 --8.29704 13.4427 20.0026 --7.43897 13.4211 20.6086 --8.23265 13.6654 21.1192 --7.31675 13.7893 21.5215 --7.25485 14.7595 21.762 --6.79238 14.1726 22.5461 --7.23238 14.0376 23.4248 --7.24069 14.8912 23.9504 --6.54127 14.5151 24.5538 --5.88258 15.2255 24.7757 --4.94877 15.2131 24.4247 --5.37139 15.5978 23.5777 --5.37452 16.1942 24.3427 --5.51242 16.6954 25.2287 --5.04655 17.2975 24.5667 --5.14016 18.1517 24.2719 --5.81691 18.6789 23.7819 --6.73069 19.2107 24.0555 --7.41599 19.26 24.7329 --7.87022 19.1669 25.5419 --8.27463 19.823 26.1166 --8.30631 20.8405 26.111 --9.31349 20.6029 25.8025 --10.2905 20.4134 25.7888 --10.2037 19.8813 24.9397 --9.87627 18.8644 24.9883 --9.67419 18.7185 24.0558 --10.2779 17.914 23.837 --9.86146 17.5132 23.019 --10.0957 16.5405 23.0317 --10.7712 15.8827 23.2531 --10.1436 15.5172 23.9845 --10.2324 14.558 24.1485 --9.58726 14.5299 24.9397 --9.37194 14.6121 25.9783 --9.62032 14.2507 26.8247 --10.3952 13.6669 27.1437 --10.6463 12.8703 27.763 --11.2845 12.2594 27.375 --10.5351 11.6409 27.4895 --10.017 10.9889 26.9377 --10.5975 10.529 27.5968 --11.2831 9.7591 27.4231 --10.7157 9.15571 26.942 --10.0847 8.38955 27.0552 --9.73312 8.43277 26.0879 --10.2059 8.28163 25.2074 --10.6597 7.67908 25.7945 --9.9097 7.13266 26.0911 --10.0345 6.9663 27.0687 --9.03112 6.88526 27.2665 --8.82971 7.3601 26.4405 --8.12374 7.46326 25.7888 --8.89146 7.64394 25.1789 --9.12288 8.2631 24.4524 --8.59247 9.01232 24.0349 --7.65658 8.77161 24.1142 --7.4076 7.89838 23.7247 --8.27022 7.81844 23.2961 --8.48534 7.44544 24.1641 --9.35665 7.68762 23.5703 --10.1939 7.11957 23.7268 --9.50617 6.48509 23.8388 --10.1321 5.93411 24.422 --10.9152 5.5422 23.812 --11.3791 5.83057 24.6021 --11.5888 4.86936 24.4333 --11.3926 4.98143 25.4291 --11.1943 4.63544 26.3195 --11.5296 4.94264 27.2556 --10.6465 4.71999 27.7355 --9.64945 4.72284 27.8732 --9.58739 5.74216 27.6969 --9.15043 6.22818 28.4825 --9.91748 6.74908 28.3092 --9.25988 7.33337 28.6391 --8.45 7.50959 29.2634 --8.26468 7.00572 30.022 --8.58737 6.11286 29.7657 --7.90935 5.37691 29.6679 --7.92276 4.45147 29.3318 --8.41873 5.1656 28.7733 --8.27556 5.52567 27.8693 --7.35548 5.90001 28.1699 --6.56946 6.50166 28.1443 --6.30949 6.86527 27.2232 --5.73822 7.62067 26.8621 --6.10448 8.53336 26.8803 --6.49722 9.3667 27.1806 --7.40786 9.72059 26.9601 --7.45054 8.81854 27.3262 --7.94959 9.5869 27.7374 --8.47139 10.365 27.7188 --8.90216 10.6466 26.8866 --9.2844 10.3427 26.0088 --8.78512 10.6915 25.252 --9.11905 11.4863 25.8133 --8.46718 12.1411 26.1402 --7.88891 12.2382 26.9795 --7.89813 12.7563 27.8246 --7.68476 12.3442 28.7757 --8.14219 12.9307 29.4364 --7.44078 13.4392 28.9339 --6.47496 13.2427 28.7759 --6.36921 14.1393 28.2426 --6.95787 14.8775 28.5838 --6.82252 15.0671 27.5782 --7.21055 14.3391 27.1057 --7.07835 14.8096 26.2124 --7.38949 14.3575 25.4073 --7.78507 13.502 24.9861 --7.21225 12.7466 25.0678 --7.85074 12.5767 24.2857 --7.67553 12.6739 23.3704 --8.69544 12.8511 23.3331 --9.29841 13.1462 22.5553 --9.32475 14.0062 22.0615 --10.1832 13.6839 22.5201 --10.775 12.853 22.5391 --11.7399 13.0367 22.7952 --11.0081 13.4303 23.4196 --11.752 13.7055 24.0221 --11.877 14.3786 23.3001 --11.8261 14.7629 22.3423 --11.0113 14.3669 21.907 --11.1206 13.5911 21.3335 --10.9593 14.0013 20.4239 --11.749 14.5106 20.1334 --11.5972 15.5032 19.9772 --10.8026 16.04 20.3984 --10.4304 16.7902 21.0268 --9.62272 17.3794 21.2207 --9.08679 18.1847 21.4167 --8.71931 19.037 21.6905 --9.15964 19.9298 21.7145 --9.22379 19.8998 20.69 --9.58439 20.5615 19.9389 --10.4929 20.1667 19.8993 --11.3644 20.656 19.6432 --10.7333 20.9026 18.8673 --10.8593 20.4903 17.9141 --11.3916 19.7509 17.4479 --10.5613 19.2566 17.6988 --10.7844 19.106 18.7282 --10.4148 18.2184 18.3312 --10.8064 17.273 18.4647 --11.4186 16.5512 18.6024 --12.0162 15.9261 18.0243 --12.5256 15.2488 18.5891 --13.4478 15.472 19.0047 --14.1135 15.2872 18.1791 --15.0066 15.1557 17.7208 --14.7781 14.1801 17.6872 --15.2625 13.3551 17.5449 --14.8851 12.8353 16.8242 --13.9499 12.362 16.9257 --13.5383 13.0428 16.3611 --13.6088 12.7353 15.4402 --12.8933 12.8591 14.727 --12.4887 12.3143 15.5195 --11.6162 12.3067 15.1164 --11.1751 12.6006 15.9511 --11.4776 12.4802 16.8523 --12.4121 12.3243 16.7223 --12.7809 12.7162 17.4788 --12.7912 13.5059 16.8618 --12.1356 13.7076 17.5817 --12.7888 14.4745 17.3984 --13.6732 14.6349 16.873 --13.179 14.8563 16.06 --12.6793 15.6412 15.6744 --12.2449 14.8953 15.0648 --12.3185 13.9296 15.1516 --13.2074 14.1845 14.7177 --14.2425 14.1984 14.9103 --14.5828 14.8819 15.5581 --14.316 15.8535 15.2641 --15.1631 16.4316 15.0817 --16.0766 16.3278 15.3044 --16.6604 15.5164 15.4091 --17.3376 14.8604 14.9808 --18.1667 14.475 14.5652 --19.0187 14.7234 14.9343 --19.583 14.1536 15.5205 --19.8463 13.4387 16.0107 --18.9629 12.8297 16.1806 --19.1386 11.8046 16.1918 --18.2131 11.5093 15.9648 --17.7369 12.2524 15.5134 --16.7936 11.9571 15.5616 --16.3299 12.7826 15.2521 --15.7132 13.5462 15.5829 --16.5108 13.3054 16.1483 --15.6732 13.6171 16.6448 --16.3137 14.3486 16.6398 --15.8638 15.2298 16.6701 --15.6635 16.2157 16.6935 --15.3727 17.0416 16.2747 --15.0865 17.5259 15.4751 --15.7871 18.2198 15.3505 --15.3271 19.1155 15.3146 --16.2434 19.2611 14.9797 --16.7097 18.9534 15.7695 --17.5659 18.5002 15.8649 --17.5395 19.487 15.7356 --17.6871 20.1054 16.5296 --17.6724 19.2189 16.9308 --17.5602 18.4719 17.5933 --17.7957 18.4445 18.5929 --18.305 17.6112 18.6374 --18.1872 16.673 18.8222 --18.2193 16.4391 17.8813 --18.9028 17.16 17.8339 --19.2283 16.7168 16.9826 --18.9506 15.9568 16.4447 --18.5746 15.1322 16.2332 --18.8276 14.8532 17.1804 --18.7575 15.0307 18.1254 --17.8326 15.14 18.3704 --16.9473 14.6204 18.1047 --16.2059 14.884 18.6507 --16.2432 14.5058 19.5919 --15.6099 13.9464 18.9756 --14.6 13.8912 18.9512 --13.9923 13.0595 18.8172 --13.5292 13.425 19.5613 --13.993 13.1978 20.3636 --14.6867 12.6162 20.7416 --15.6073 12.3189 20.9675 --15.0435 11.5698 21.0191 --15.9571 11.3637 21.1133 --15.4662 10.5029 21.4542 --15.9484 10.3951 20.5226 --16.3642 10.0661 21.358 --16.1419 10.185 22.3113 --16.0294 11.1358 22.6692 --16.9598 10.8475 22.5855 --16.6693 11.3827 23.3619 --16.4477 10.7754 24.1139 --17.1124 10.8549 24.7868 --17.7863 11.1782 24.0938 --18.7602 10.816 23.9367 --18.5658 10.0266 23.3521 --19.1886 9.47953 23.9322 --19.8598 10.1438 23.6414 --19.5933 10.6886 22.8562 --19.6146 10.1273 22.0806 --18.706 10.3396 21.7782 --18.6018 10.0445 20.8997 --18.9033 9.17041 20.6803 --18.1376 8.5393 20.4996 --18.9054 8.00844 20.1879 --18.1587 7.74695 19.532 --17.1859 7.75635 19.8588 --17.1805 7.76995 18.8747 --17.1921 7.58457 17.9073 --16.9178 8.50808 18.1169 --17.1231 9.06721 18.8469 --18.0986 9.21289 18.5359 --18.7347 9.6992 18.0076 --19.1564 10.2727 18.8313 --18.7465 10.9604 18.2588 --18.8217 11.7192 18.9407 --18.8928 11.5145 19.9152 --18.4903 12.2012 20.4674 --17.6254 12.7732 20.6308 --17.4326 13.5587 20.1046 --16.4533 13.6925 20.2607 --16.4676 13.3188 21.1241 --16.5107 13.8741 21.9462 --15.6627 14.4111 21.752 --14.8775 13.7723 21.4931 --14.2863 14.3221 20.7981 --13.3127 14.178 20.7393 --13.3767 15.1493 20.3617 --12.5997 15.7726 20.2586 --12.155 16.693 20.3165 --11.8306 17.6467 20.4318 --11.8732 18.5882 20.6413 --12.7358 18.2127 20.7232 --13.1773 17.3858 20.2496 --13.9549 17.0154 19.7743 --13.8654 17.8525 19.2735 --14.0577 17.6219 18.3307 --13.7845 17.4361 17.3413 --14.3983 18.2368 17.258 --15.1951 18.3822 16.6477 --16.0136 17.9061 16.7761 --16.6729 17.2911 16.4149 --17.5746 17.208 15.93 --18.4328 17.4644 15.4581 --18.3357 16.7684 14.7144 --18.045 17.6165 14.1574 --18.1341 18.3125 13.4303 --18.3734 17.6653 12.6935 --17.6663 17.8491 11.9878 --16.8991 17.2766 11.6611 --17.4872 16.7457 11.0615 --17.1805 17.0327 10.1114 --17.7324 17.8299 10.3488 --18.6746 18.0004 10.3405 --19.0055 18.5259 9.58436 --18.5974 19.4175 9.55676 --18.7359 20.4072 9.37613 --19.0353 21.2985 9.78009 --18.3791 21.2753 10.5014 --18.5936 22.0402 11.1632 --18.917 22.9438 11.4671 --18.1151 22.4043 11.9458 --17.6567 22.4105 12.7858 --17.1338 23.2648 12.6985 --16.8677 23.311 13.6922 --16.3439 22.8639 14.5396 --16.171 21.8763 14.4748 --16.2591 22.3087 13.5273 --15.632 22.5935 12.8258 --15.4894 23.4592 13.1395 --15.3173 22.6868 13.778 --14.7481 22.7939 14.5766 --14.9006 22.827 15.5538 --14.8145 23.835 15.3272 --14.0736 24.1743 15.953 --13.9518 25.1392 15.7091 --13.2104 25.7307 16.1456 --12.4487 26.1901 16.4891 --11.9071 25.5218 16.0092 --11.4205 25.4112 16.9006 --11.9475 25.8285 17.6469 --11.277 26.5033 17.9087 --10.7053 27.3219 17.8562 --9.76829 27.2794 18.1556 --10.3519 26.9594 18.9083 --9.94576 26.261 18.4027 --9.38996 25.6628 19.0171 --9.28986 24.8435 19.6535 --8.55894 24.1343 19.5846 --8.27845 23.5274 20.2925 --9.25769 23.3377 20.5657 --10.202 23.2442 21.0384 --11.1574 23.3491 20.7525 --12.1588 23.3874 20.9074 --12.4513 22.6004 21.3801 --12.9049 22.4265 20.5409 --13.6599 22.6359 19.959 --13.9145 23.0959 20.8372 --14.7721 22.6526 20.8068 --14.9544 22.2173 19.9097 --14.7328 22.6622 19.0809 --14.9607 23.3032 18.2774 --14.5427 22.6814 17.6736 --15.4136 22.7159 17.2668 --16.4153 22.7397 17.1208 --16.5893 22.4149 18.1155 --15.9289 22.7518 18.7312 --15.9244 21.7882 18.958 --15.5509 21.1278 18.217 --14.7189 20.9664 17.5766 --14.6613 21.0822 18.5472 --15.0285 20.2393 19.0311 --15.3518 19.3254 18.6501 --15.9325 18.7599 19.2964 --15.7713 18.2651 18.4171 --15.6912 17.6564 19.1452 --15.2923 16.7898 19.2253 --15.4367 16.6545 20.151 --15.9839 15.9609 20.6077 --16.6227 16.7121 20.7775 --17.4859 17.1689 20.5891 --18.4602 16.743 20.7645 --18.3479 16.8156 21.7094 --19.0509 17.5038 21.5016 --19.7257 16.977 22.1125 --19.7439 16.8085 23.1147 --20.6924 16.5805 23.3813 --21.4412 16.4257 22.8399 --20.7082 15.7547 22.641 --20.6844 14.829 22.283 --19.9474 14.961 22.9103 --19.7388 14.0187 22.9859 --19.8466 13.1608 22.4646 --19.4046 13.1681 23.4718 --19.1536 13.9338 23.962 --18.5485 13.2238 24.0471 --18.0648 13.8546 23.4377 --17.5799 14.5686 22.9081 --17.6619 14.8168 23.8613 --18.2578 15.4619 24.2781 --17.9582 16.4469 24.109 --17.6755 16.9236 24.8957 --18.5215 16.9373 25.4714 --19.4183 17.338 25.1469 --18.8808 17.9821 25.637 --18.6362 18.6545 24.9821 --19.5073 18.3459 24.7167 --20.1164 18.8315 23.9816 --19.4923 18.3585 23.3881 --18.8849 17.6557 22.9788 --18.2202 17.8708 22.2271 --17.5589 17.1464 22.1975 --17.2932 17.5585 23.0651 --16.5432 17.7389 22.3837 --15.7144 17.9381 22.9173 --16.3513 17.6815 23.6964 --16.0213 16.7027 23.7297 --15.2124 16.1975 23.5581 --15.2011 15.7188 22.7401 --14.8047 14.8412 22.9806 --14.1778 14.1342 23.2934 --13.1686 14.0071 23.3134 --12.6884 13.2599 23.8103 --13.2402 13.1828 24.7196 --12.9157 12.7744 25.5448 --12.1142 12.5019 26.0817 --12.4625 11.8811 26.7922 --13.317 12.4758 26.6899 --13.7725 11.7677 27.2093 --13.4431 11.0788 26.6688 --13.0654 10.2098 26.3977 --12.7548 10.4749 25.5205 --12.8074 11.4701 25.6319 --13.1337 11.6686 24.729 --12.5095 11.0255 24.1895 --11.5039 10.9275 24.3846 --10.7034 11.2197 24.9484 --10.4626 10.3553 25.4186 --9.9755 10.3003 24.5521 --9.91432 9.29653 24.4089 --10.857 8.89677 24.5524 --11.3036 9.26059 23.7477 --11.8072 9.51852 22.9215 --11.7967 8.56454 23.2307 --11.3209 7.79167 22.9254 --10.7523 7.40492 22.248 --11.5007 6.99869 21.7899 --12.0769 7.31457 20.9871 --11.5715 7.9607 20.44 --11.4073 8.98442 20.5984 --11.3918 9.94881 20.897 --12.2319 10.4451 21.1892 --13.0199 11.055 20.982 --13.3564 11.2534 19.9807 --13.7865 10.5222 19.5117 --13.4502 10.5107 18.5976 --13.043 10.4438 17.749 --12.2273 10.0108 17.4723 --12.5577 9.08826 17.5507 --11.6459 8.66923 17.4206 --11.6707 9.36542 18.1345 --11.117 10.0741 18.4398 --10.8395 9.95574 19.3871 --9.90197 9.49041 19.2377 --9.11125 9.28621 19.9098 --8.4818 9.57175 19.2234 --8.42459 10.3954 18.6877 --8.57474 11.3183 19.1904 --8.74988 12.2759 19.056 --9.40394 12.3205 19.7482 --10.4485 12.3756 19.5622 --10.7964 12.7804 20.4525 --10.5762 12.0403 21.0676 --10.3543 11.1889 20.529 --9.38529 11.3239 20.5157 --8.46428 10.9455 20.5807 --7.50961 11.1828 20.2997 --6.83598 11.6451 20.7898 --6.79848 12.1087 19.9114 --7.01947 12.3553 18.8988 --6.57618 12.6541 18.0601 --6.68889 11.9181 17.3753 --6.43095 12.5005 16.6678 --6.09319 11.6329 16.3833 --5.70758 11.1032 15.6192 --5.4642 10.1379 15.5568 --5.73957 10.029 14.6754 --5.83837 10.6101 13.8236 --6.0324 9.76151 13.3437 --6.5066 8.92616 13.7816 --6.12758 8.49811 12.9124 --5.58692 7.70963 12.5082 --5.65621 7.29758 13.4577 --6.23639 6.82122 12.8195 --6.52923 6.18239 13.4826 --7.12281 6.47546 14.2025 --7.51973 6.02518 13.4423 --7.62218 5.09288 13.2347 --7.0392 4.28759 13.3086 --6.41266 3.61001 12.9435 --6.82261 4.09686 12.1687 --7.80549 4.20824 11.9885 --8.30621 3.41747 12.1095 --9.2627 3.54989 12.316 --10.023 4.08509 12.4124 --9.72938 3.90804 13.3742 --10.0912 2.96597 13.2832 --9.15341 2.98966 13.5886 --8.59627 2.24224 13.5587 --7.60002 2.23444 13.4752 --6.63667 2.17544 13.41 --6.98481 1.4074 13.9763 --6.9083 0.5065679 13.4237 --6.9112 0.9622379 12.596 --7.53448 0.7725789 11.9144 --7.60953 1.6602 11.4576 --8.36788 1.93418 12.1355 --9.34165 1.94978 12.4718 --10.1182 1.22617 12.4151 --9.66928 0.3470699 12.4145 --10.0608 -0.3770331 13.0348 --10.8053 0.04534363 13.5136 --10.9185 -0.2201981 14.4826 --10.0884 -0.8247281 14.357 --9.89581 -1.72135 13.9119 --10.3052 -2.20956 14.6204 --9.43827 -1.7697 14.6702 --9.29361 -2.75503 14.7466 --8.7679 -2.93523 13.9322 --8.77967 -1.97943 13.6263 --8.00721 -1.71124 14.2108 --7.20527 -2.39233 14.3776 --6.28708 -2.46018 14.7517 --5.50978 -2.99763 15.0035 --4.87456 -3.32088 15.7476 --5.09218 -2.82564 16.6017 --5.67044 -3.31431 17.1573 --4.84077 -3.5213 17.587 --4.12491 -2.92833 17.0893 --3.70147 -2.38648 17.8064 --4.15076 -2.14764 18.6848 --5.00106 -2.15323 19.223 --5.76624 -1.47259 19.4341 --6.11242 -1.90146 18.5689 --6.56273 -2.51765 19.1764 --7.39541 -3.01351 19.5393 --8.09007 -2.91378 20.1831 --8.2729 -3.61092 20.8907 --8.15377 -4.62146 20.8853 --7.568 -4.93991 21.6478 --6.63677 -4.55956 21.5797 --5.85004 -3.95808 21.6858 --6.18667 -3.33517 20.9813 --6.18737 -3.78658 20.091 --5.53664 -3.81778 19.2804 --4.74382 -3.39137 19.5492 --4.48988 -4.11556 20.1403 --3.96259 -3.8037 20.977 --4.41188 -4.54418 21.4637 --4.04224 -5.35216 21.9567 --4.40963 -5.44066 22.9089 --5.38588 -5.64926 23.2517 --6.13691 -6.27672 23.4865 --5.57736 -7.13338 23.6287 --5.26086 -7.74733 24.3534 --4.76193 -8.5053 23.9714 --5.01191 -9.00159 23.1045 --5.48674 -9.15889 23.9406 --5.71304 -10.015 24.4442 --5.4502 -11.0022 24.3822 --6.33849 -11.3386 23.9728 --7.02374 -10.8667 23.4476 --7.53232 -11.2014 24.1847 --7.49145 -10.6107 25.0168 --6.9053 -11.4621 25.2611 --6.38879 -12.1357 25.8535 --6.36445 -11.198 26.0922 --5.92291 -10.3555 25.8464 --5.17424 -10.0078 26.3332 --4.17552 -10.1896 26.3951 --4.27346 -11.1812 26.4777 --4.42498 -11.7999 27.2648 --4.90142 -10.9772 27.4722 --5.30733 -11.2148 28.3398 --6.20028 -10.7248 28.3176 --6.33272 -10.5286 29.3213 --6.43742 -9.55612 29.1571 --7.29997 -9.20025 29.2828 --7.58897 -9.9788 29.8861 --6.93379 -10.0995 30.58 --6.14338 -9.92119 31.1486 --6.1572 -10.7217 31.7428 --5.82427 -11.5901 31.4013 --5.30131 -11.6555 30.5361 --4.93664 -10.7189 30.6573 --4.19201 -11.3324 30.9709 --3.68283 -10.5157 31.2255 --3.73708 -9.71466 30.5821 --4.44 -9.83453 31.3634 --3.94838 -9.294 32.0201 --3.18098 -9.11628 31.345 --2.39008 -8.55957 31.2029 --2.05082 -8.53588 32.1061 --2.26029 -8.27083 33.0851 --2.07005 -7.81418 33.9578 --2.96949 -8.29667 34.1874 --2.87032 -9.29739 34.5377 --3.18066 -8.5738 35.1983 --3.65129 -7.86996 35.7071 --4.32729 -7.48876 35.096 --5.23578 -7.74284 34.741 --5.35578 -6.726 34.8471 --6.05153 -6.76102 35.5926 --6.54671 -5.89182 35.2567 --6.68215 -5.98972 34.2487 --6.52886 -5.29829 33.5225 --6.88663 -4.53885 33.0493 --7.16786 -5.23523 32.4089 --8.06323 -5.48035 31.9662 --8.29513 -6.48819 31.8019 --8.82276 -6.89359 31.0891 --9.27165 -6.00209 30.9584 --9.80357 -5.40461 31.6331 --10.405 -5.39372 32.4776 --11.415 -5.11379 32.3357 --11.1509 -5.96425 32.7861 --11.5918 -6.63834 33.4712 --12.4635 -6.42018 33.8848 --13.1562 -6.45987 33.2074 --14.0476 -6.77484 32.8405 --14.3378 -7.0149 31.9364 --14.5929 -6.07239 31.7581 --15.4385 -6.07943 31.1631 --14.6744 -5.57146 30.7134 --15.2822 -4.82025 30.9771 --14.7682 -4.04592 31.1709 --15.084 -3.21782 30.6917 --14.112 -3.10347 30.7817 --13.9216 -3.18426 29.8556 --13.1466 -2.87235 29.3618 --12.5682 -2.92074 28.6379 --12.5167 -2.33895 27.8458 --11.7169 -2.29985 27.2916 --12.0668 -1.42706 27.0851 --11.1609 -1.30288 26.6055 --10.5427 -1.99737 26.7869 --9.74331 -2.47059 27.1014 --9.41825 -3.032 26.2967 --9.80622 -2.55707 25.5282 --9.44122 -1.90508 24.8764 --8.83089 -1.39274 25.4942 --8.6453 -0.8265411 26.2531 --9.56127 -1.1234 26.155 --9.71968 -0.2689041 26.6388 --8.83494 -0.1100241 27.0623 --8.1758 -0.8948181 27.1743 --7.27594 -0.7465051 27.6738 --6.7384 -1.54388 27.2822 --5.96771 -0.9817801 27.0766 --5.40222 -0.5206561 26.3983 --4.97203 -0.09070167 27.2626 --4.24461 0.4979579 26.7936 --3.38887 0.04514773 26.6222 --2.9279 0.9747779 26.6634 --3.2322 1.92719 26.5999 --3.84125 2.3788 27.2713 --3.39326 3.28384 27.4414 --4.11535 3.67397 27.983 --4.75974 4.08214 28.5839 --5.08527 4.21383 27.6826 --5.8542 4.41118 26.9439 --6.01378 3.82445 27.7835 --5.67777 2.99541 27.7152 --5.52844 2.80348 28.68 --5.03618 3.08359 29.472 --4.3058 2.43601 29.6745 --4.42237 1.52481 29.2594 --5.11775 1.03787 28.7661 --5.88508 1.18043 29.402 --6.06451 1.42617 30.3362 --6.70212 1.76528 29.6544 --6.24947 2.67021 29.7726 --6.03974 3.49465 30.1951 --6.7946 4.07921 29.7849 --6.05298 4.8147 29.7259 --5.20269 5.12236 29.349 --5.21677 5.85871 29.9603 --5.41315 6.78781 29.8875 --4.79568 6.81262 29.0268 --3.99514 6.66947 28.3858 --3.03944 6.46079 28.3659 --2.73542 7.34365 27.9838 --1.75812 7.2557 28.2258 --2.25347 7.04342 29.0599 --1.61236 6.25496 28.986 --1.02287 6.91168 29.4939 --0.451451 7.1928 28.7106 -0.365517 7.16305 29.3096 -0.730573 6.38164 29.7813 -0.227381 5.60288 30.2386 -1.17522 5.2819 30.0144 -0.527798 4.85559 29.3264 -1.30285 4.54081 28.7769 -1.77442 5.03089 28.0603 -2.00437 4.99447 27.117 -2.53116 4.7549 26.2939 -3.29996 4.29444 26.6396 -3.29535 3.46968 26.056 -3.30932 3.2663 25.0624 -3.16526 2.49723 24.4967 -3.78679 2.08986 25.2208 -3.4458 1.47527 24.4779 -2.48671 1.31702 24.7223 -1.95008 2.09493 24.3169 -1.35608 2.75267 23.8601 -2.0616 2.64606 23.1265 -2.00713 1.63868 23.3914 -2.00937 1.14744 22.5003 -2.59985 0.6195839 21.9239 -1.80939 0.8462109 21.3958 -1.85162 -0.1277821 21.6161 -1.02254 -0.7200291 21.9197 -0.690945 -0.7312221 22.9215 -0.403874 -0.8673551 23.8584 -0.434681 -1.50882 24.6346 --0.274303 -1.89818 25.2585 --0.639269 -2.74045 25.6398 --0.04237533 -3.49552 25.4272 -0.514925 -4.27574 24.9553 -1.15316 -3.50431 24.9077 -1.60065 -2.75995 25.3418 -1.99883 -2.9098 24.4127 -2.05443 -3.16592 23.4693 -1.33345 -3.77129 23.6844 -1.29112 -4.43999 22.9496 -0.322235 -4.35958 22.7196 -0.105746 -3.45459 23.1529 --0.362931 -2.87389 23.7947 -0.146905 -2.02739 23.5413 -0.44663 -2.24749 22.6242 --0.526826 -2.14007 22.4105 --0.622878 -3.00554 21.9627 --1.08994 -3.85938 21.9486 --1.12968 -4.37923 21.1123 --1.01048 -5.38815 21.1541 --1.76751 -5.03038 20.6074 --1.94746 -5.96863 20.2533 --2.26909 -6.36072 19.3439 --2.0392 -7.05389 18.658 --2.28634 -7.32747 19.5801 --1.62751 -7.22985 20.2615 --1.09849 -7.78448 20.9566 --0.218492 -7.36891 20.9073 --0.419421 -6.39214 20.514 -0.304016 -6.48977 21.2594 --0.28069 -6.40402 22.0212 --0.210638 -5.9323 22.9262 --0.716771 -5.1326 22.6556 --1.68668 -5.40062 22.5905 --2.61417 -5.76572 22.6832 --2.14844 -6.67534 22.4849 --1.75015 -6.63236 23.3474 --2.49746 -6.51173 24.0638 --3.3793 -6.60586 24.5469 --4.36157 -6.31374 24.9615 --4.47375 -5.64805 25.6552 --3.69084 -5.24956 26.2145 --3.89047 -4.7364 27.1186 --4.37352 -4.23448 27.8074 --4.29441 -5.18286 28.1244 --5.17571 -4.87955 28.1981 --4.7282 -4.52529 29.0677 --5.72619 -4.5132 29.0892 --5.54859 -5.22415 29.7358 --4.82587 -4.74857 30.2636 --5.42183 -5.28575 30.8639 --5.76328 -6.18681 31.2043 --5.75381 -7.1412 31.5102 --5.66724 -8.12792 31.6831 --4.91815 -7.36239 31.8159 --4.1578 -6.84564 32.1882 --3.47264 -6.3744 31.6824 --2.87729 -5.71147 31.2161 --2.12123 -6.21802 30.8012 --1.49863 -6.99656 30.7192 --0.845301 -7.36273 29.9408 --0.497765 -8.08031 30.5426 --0.524816 -8.764 31.3038 -0.208163 -9.21771 31.8504 -1.01749 -8.8485 31.4359 -1.17272 -7.85719 31.4748 -1.93303 -7.613 32.1547 -2.86436 -7.56703 32.507 -2.51494 -6.87016 33.0712 -2.85106 -6.25975 33.8482 -2.30752 -6.41459 34.6217 -1.51016 -5.96997 34.3861 -1.43944 -5.28215 35.0192 -2.33784 -5.01546 34.5743 -2.33009 -4.74999 33.6209 -2.73395 -5.14368 32.8468 -2.63126 -5.17544 31.8521 -2.88054 -4.79449 31.0063 -1.8996 -5.00915 30.982 -1.25565 -4.33824 30.5591 -0.58151 -3.69609 30.2306 --0.362328 -3.85429 30.4364 --0.35023 -4.60746 31.1467 -0.330081 -5.18736 30.6682 --0.18175 -5.73773 30.0651 -0.185889 -6.67063 29.8782 -0.811363 -7.14157 29.2376 -1.12166 -6.41543 29.9564 -1.40391 -5.9569 29.1649 -1.46552 -5.33913 28.3903 -2.32138 -5.27667 27.8152 -3.01919 -5.02694 28.4559 -3.4678 -5.92059 28.1798 -3.90833 -5.59594 28.975 -4.82014 -5.35005 29.3698 -4.93707 -4.75136 30.215 -4.41362 -4.10462 30.7744 -4.27884 -4.19642 31.7609 -3.56153 -3.59741 31.8484 -3.7201 -2.60856 32.1932 -4.04701 -1.94419 31.4713 -3.37178 -1.30375 31.511 -3.57398 -0.2698791 31.5979 -3.56605 -0.4208131 30.5606 -4.31313 0.01836233 31.008 -4.83208 0.7215209 30.5145 -5.34699 1.5726 30.4245 -4.85389 2.24517 29.9415 -4.52996 3.18367 29.7697 -4.32128 2.72043 30.6236 -3.51084 2.38909 31.0544 -2.75497 2.84588 31.5962 -1.90812 3.47994 31.7825 -0.929293 3.38519 31.7505 -0.196676 3.09466 32.3419 --0.316065 2.3669 31.8835 -0.200461 1.5933 31.7226 --0.608195 1.03412 31.6335 --0.395155 0.8490619 30.6816 --0.949291 1.29104 29.9099 --1.30035 2.05812 29.3079 --1.95375 1.93891 28.5546 --1.24183 2.22192 27.9019 --1.07515 3.01533 27.2496 --1.07866 3.57916 28.0733 --0.964031 3.73296 29.0427 --0.337105 3.35158 29.6822 -0.271269 3.51284 29.018 -0.736709 2.74606 28.4829 -0.446781 1.99857 27.8718 -0.108797 1.89724 26.9177 -0.777923 1.21703 26.7383 -0.924952 1.71474 25.8795 -0.618567 1.14264 25.0979 -0.378764 0.7466329 24.1631 -0.93713 1.23846 23.4462 -0.855474 1.63827 22.4858 -0.009510075 1.86773 21.9857 --0.710412 1.28226 22.3759 --0.276635 0.9320909 21.4944 --1.20145 0.7377259 21.1138 --1.83873 0.5309719 21.8034 --2.32477 1.28549 22.1568 --2.27728 0.9553069 23.1345 --3.26512 1.22654 23.3708 --3.03484 2.09794 23.8566 --3.60286 2.89649 23.6691 --3.33235 2.93765 24.6656 --3.41956 3.95703 24.7783 --4.40116 3.79314 24.9308 --5.37141 3.73399 24.9075 --5.89451 3.82524 24.0423 --6.48751 3.02895 24.2291 --7.38622 2.73971 24.2945 --8.15523 2.51628 23.7183 --8.74059 2.72597 24.4821 --8.28493 1.90851 24.9018 --8.08307 1.97452 25.9377 --8.18537 1.78968 26.8694 --7.93235 2.06713 27.8024 --6.94646 2.11559 27.3285 --6.75307 2.72775 26.6202 --5.91853 2.25696 26.6893 --6.51786 1.55874 26.2707 --5.97372 1.83486 25.4904 --6.14115 1.52343 24.5476 --6.2118 0.8391489 23.8398 --5.47006 1.14165 23.3156 --5.95577 1.1052 22.4598 --5.17949 1.36423 21.9619 --4.46204 0.9758969 22.5612 --3.79432 1.67466 22.464 --3.72159 2.50009 21.9158 --4.49495 3.10369 21.9539 --5.3014 3.28906 22.5334 --5.0138 4.19 22.7672 --5.45061 4.916 22.2848 --5.48488 5.16796 21.2641 --5.94861 5.2914 20.3308 --5.62445 5.36652 19.3903 --5.22768 6.29182 19.1841 --6.14341 6.26712 18.8145 --5.61719 6.39452 17.9652 --6.10534 5.55273 17.8517 --6.98833 5.62487 17.5105 --7.34195 4.86915 16.8934 --6.48641 4.60352 17.3568 --5.51965 4.48477 17.8496 --4.6781 4.1692 17.2818 --4.99704 4.98921 16.8027 --4.66352 4.23928 16.2949 --4.7597 3.24288 16.4605 --5.02135 3.37023 15.5684 --5.9268 3.40904 15.8462 --5.93066 2.69033 15.1967 --6.46015 1.89183 15.4298 --5.97087 1.25547 16.0639 --5.48825 0.9569169 15.2301 --5.01502 0.6202689 16.016 --5.40873 -0.2522141 16.1655 --5.84557 -0.001250536 17.073 --5.66956 -0.7742791 17.6143 --4.73681 -0.6064961 17.6853 --3.94726 -0.1405641 17.3354 --3.42055 0.3823579 17.9432 --2.43536 0.6982449 18.1111 --1.67294 1.06096 17.5337 --1.92632 1.94263 17.3153 --1.66695 2.4393 16.5278 --2.33579 2.66821 15.8142 --2.26839 3.23438 15.0128 --1.72216 2.55147 14.455 --0.792499 2.39492 13.963 --1.01595 1.47049 13.6366 --0.435737 1.55502 14.4676 -0.281482 2.09536 14.0451 -0.452657 3.02221 13.9832 --0.03647023 3.9488 13.9494 -0.295026 4.51042 14.6784 -0.39807 5.24785 15.291 -1.1862 5.4817 15.9281 -1.30632 6.31889 15.4169 -0.956525 7.22962 15.7198 -0.717265 8.17721 15.9127 -1.48833 8.58118 15.4004 -1.35629 9.61416 15.1757 -0.756229 9.41195 14.4451 -0.233297 8.55392 14.4531 --0.657418 8.36828 14.8184 --1.27213 7.79572 15.3577 --1.56239 6.88016 15.6475 --1.69537 7.17001 16.7054 --1.16217 7.32904 17.5741 --0.519996 6.93806 18.21 -0.001502085 6.94523 19.0375 -0.319531 7.63463 18.4952 -1.08252 7.9272 17.9665 -1.92018 8.48213 17.906 -2.37683 9.36327 17.5847 -3.01797 9.26593 16.8635 -3.05938 9.92907 16.1827 -2.71254 10.8397 15.9111 -1.95224 11.2068 15.419 -1.39757 11.897 15.9257 -0.440535 11.5693 16.0728 --0.431982 11.1584 16.2884 --0.823348 11.7711 16.9477 --1.79572 12.0241 17.0228 --2.44767 11.2706 17.0925 --3.27913 11.5439 17.435 --3.98258 11.1465 16.9052 --4.52637 11.0621 16.0153 --3.96333 11.8639 16.1102 --3.31606 11.4527 15.4064 --3.3598 10.5127 15.1708 --3.07717 9.90199 15.9513 --2.84445 9.41486 15.0957 --1.90804 9.55034 15.0367 --1.95755 9.40783 15.9949 --2.3107 9.64181 16.9336 --1.91241 8.88985 17.5614 --2.3557 7.99968 17.3585 --3.29489 7.82852 17.2924 --4.35085 7.64661 17.2769 --4.52483 8.59425 17.5392 --5.52312 8.61525 17.4682 --6.43929 8.67011 17.9125 --6.62915 8.44699 16.9832 --7.48997 8.93207 17.1254 --8.35121 8.67164 17.4766 --8.73507 7.79997 17.9218 --9.17031 6.96659 18.1828 --9.46145 6.55346 19.0879 --9.99601 6.35177 18.1984 --10.8072 6.10779 17.6038 --10.1708 5.88915 16.8632 --9.32302 5.5957 17.2592 --9.79567 4.85061 17.7652 --9.84323 3.97941 18.1793 --10.3379 3.77281 17.3482 --11.0041 3.11954 17.6233 --11.1846 2.34166 18.2699 --11.3077 2.15845 17.3224 --11.2598 1.68814 16.4474 --10.3608 1.68617 16.956 --10.4009 0.8290709 16.3585 --9.97106 0.4625279 17.1954 --9.72376 0.7649709 18.1487 --9.42196 -0.1227481 17.9359 --9.93362 -1.03028 17.7878 --10.7726 -1.39647 17.2498 --10.1325 -2.14979 16.8517 --10.2503 -3.10051 17.2427 --9.77458 -3.39673 16.3668 --9.07681 -3.00125 15.836 --8.68544 -2.13801 15.6461 --8.46047 -1.29713 15.1198 --7.52676 -0.9147031 15.25 --7.78187 -0.5061731 16.174 --7.61409 -1.22045 16.7775 --8.47026 -1.64882 17.1196 --8.23695 -1.10643 18.0179 --8.87871 -1.79948 18.3726 --9.47966 -2.27646 19.0046 --10.3828 -1.99695 19.4502 --11.3457 -2.32622 19.2508 --11.4249 -1.91662 18.3106 --11.4643 -1.27815 19.057 --12.145 -1.05747 18.3592 --12.3441 -1.8133 18.9196 --12.3564 -2.67689 18.5365 --11.7751 -2.94705 17.7541 --12.7356 -2.60118 17.5336 --12.8955 -2.83162 16.6069 --13.8152 -3.11445 16.8873 --13.2377 -3.9447 16.8912 --13.2704 -4.63087 16.1736 --12.5908 -4.6114 15.4655 --12.364 -4.00137 16.2124 --11.5665 -3.33246 16.1004 --11.1276 -2.91386 15.3262 --12.1046 -2.70158 15.325 --12.3588 -2.89598 14.3428 --12.7441 -3.7051 14.7497 --13.3798 -3.46943 15.4666 --14.2902 -3.85219 15.8335 --15.2945 -3.54731 15.9353 --14.6511 -3.02693 15.3534 --15.2812 -2.305 15.1662 --14.9897 -1.71937 15.9627 --15.9162 -1.74234 15.9776 --16.1593 -0.9150431 15.5164 --16.7863 -1.09016 14.795 --16.9673 -1.87161 14.142 --16.8965 -2.2246 14.9936 --17.6086 -2.91009 14.8043 --17.4582 -3.91199 14.4678 --17.5109 -4.5784 15.2454 --17.3387 -3.67502 15.6705 --17.5511 -3.53909 16.6148 --17.0708 -3.19278 17.4277 --16.7491 -2.56466 18.1019 --16.2673 -1.65735 17.9786 --15.7559 -0.7729371 18.3099 --15.5531 -1.02127 17.3238 --14.9254 -1.44104 17.8584 --14.8566 -2.31879 17.3559 --15.2033 -2.51268 18.296 --14.5085 -2.28098 18.9709 --14.2126 -1.6524 19.6825 --13.8885 -0.8455291 20.2602 --14.0771 0.1001789 20.3876 --14.132 1.08998 20.3361 --14.0657 1.67083 19.5364 --13.561 0.9319009 19.2784 --12.6583 1.18574 18.7263 --12.376 1.57846 19.6251 --12.3124 1.4091 20.6053 --12.2302 0.4217849 20.6174 --12.1371 -0.6572291 20.5515 --11.1698 -0.3581631 20.7003 --10.8272 0.5140509 21.0789 --10.979 1.45377 20.7236 --11.172 2.23599 21.2647 --10.7487 1.78645 22.0483 --10.0083 1.80938 22.7537 --9.81458 1.3421 23.6951 --10.1977 2.0792 24.1954 --11.0591 1.94857 23.6274 --11.946 2.1409 23.8964 --12.8461 1.86973 24.2515 --13.5169 1.02771 24.2243 --13.6795 0.6323989 25.19 --14.5057 1.03741 24.7954 --14.464 1.45838 25.7284 --14.3281 0.8274849 26.5187 --15.2384 1.29468 26.4223 --15.9738 1.91644 26.6419 --16.6474 2.43745 26.1147 --16.4351 3.35893 26.251 --17.1533 3.69354 26.7755 --17.0724 4.67839 26.6334 --16.6069 5.46636 26.807 --15.6239 5.66349 26.9223 --14.7689 5.31954 27.0369 --15.3619 4.64461 27.3967 --14.8233 3.97708 27.823 --14.4789 3.07267 27.7415 --14.0386 3.29948 28.5975 --13.0364 3.38173 28.3586 --12.2707 3.88933 27.8666 --11.9399 4.05107 28.812 --12.5444 4.89123 28.7826 --12.1118 5.57835 29.3341 --11.3539 6.31362 29.3602 --11.2644 6.38652 30.3147 --10.4343 6.39975 29.8653 --10.8 7.30987 30.1272 --10.3176 8.0031 29.5132 --9.83753 8.90007 29.3571 --9.66591 9.70606 28.7058 --8.80694 9.96169 29.1745 --8.72459 10.9123 29.6128 --7.95256 11.4525 29.3908 --7.46787 10.582 29.3119 --7.1167 9.59736 29.1131 --6.38114 10.1605 29.3588 --6.11763 10.2431 28.4125 --5.10435 10.0179 28.2777 --4.6689 10.9536 28.3371 --4.04731 10.2733 27.929 --3.56455 9.77776 27.3134 --4.25147 9.49787 26.5559 --3.41422 9.30634 25.9967 --3.11605 8.40876 25.9881 --2.75844 8.61951 25.0464 --2.77269 7.57708 25.3082 --3.33558 6.76937 25.2797 --3.27294 6.35714 26.1728 --3.49942 5.45805 25.7926 --3.70976 5.52042 24.7639 --3.95999 5.19512 23.8186 --3.76067 4.89075 22.86 --3.18962 5.60944 22.51 --3.36531 6.29943 21.8091 --4.20933 6.31208 21.3261 --3.76648 7.15583 21.6139 --4.23427 6.9834 22.5762 --5.15967 7.42483 22.5685 --5.45973 7.69452 23.4668 --6.18652 7.08279 23.7398 --6.14138 7.36286 24.6649 --6.86478 6.75831 25.0105 --6.43099 5.86369 24.9167 --6.15543 5.16122 24.2012 --6.78254 5.01731 23.3778 --7.29719 4.44378 22.7711 --7.47646 5.22517 22.1777 --7.97357 5.7412 22.9103 --8.48787 5.06287 22.4028 --8.49454 4.26179 21.7851 --8.14959 4.7407 20.9451 --8.62406 4.04348 20.312 --9.33584 4.74227 20.2345 --9.85887 4.74565 21.0707 --10.6094 4.20086 21.2982 --10.4969 3.42628 20.6048 --10.1057 2.49366 20.4265 --9.37048 2.22283 21.0553 --8.83847 1.72776 20.4262 --8.6225 1.48771 21.3957 --8.06066 1.04873 20.6955 --7.13799 1.46432 20.8415 --6.47869 1.54816 21.5671 --5.73978 1.87458 21.2111 --5.06796 1.63251 20.4382 --4.22272 1.0339 20.2933 --3.5307 1.40266 20.8684 --2.71778 1.23901 20.4073 --2.96053 0.3081989 20.4421 --3.78127 -0.01714367 20.8348 --3.72428 -0.7656301 20.1231 --2.76204 -0.7804141 20.0242 --1.86907 -0.4687881 19.6155 --1.16157 0.07829463 19.0897 --0.436628 0.5155719 19.4964 -0.03167987 1.17807 18.9355 --0.129245 2.1454 19.0315 --1.15818 1.96742 19.1921 --1.1119 1.58037 20.0905 --0.263751 2.10266 20.1601 --0.443674 2.60316 21.0204 --1.10246 3.39687 20.7365 --1.56616 3.95572 21.3721 --2.43138 3.45957 21.4434 --2.63951 2.84926 22.1802 --1.67232 2.94211 22.2395 --1.23175 2.31914 22.9423 --0.898716 1.59364 23.641 --0.849194 2.43031 24.2867 --0.739508 3.29586 24.9016 --0.2869 3.80642 25.6161 -0.382319 4.43077 26.0251 --0.333737 4.99124 25.749 --1.12413 4.36119 25.9818 --0.990136 4.78225 25.0796 --1.88272 5.17638 24.8547 --2.55426 5.35055 24.1026 --2.3602 6.14073 23.5913 --2.2866 6.74255 24.3889 --1.79421 7.37781 23.8535 --2.79383 7.52572 23.85 --2.42566 7.3134 22.9673 --1.82791 8.11642 23.0738 --1.61817 8.15036 22.0384 --2.28356 7.40483 21.9268 --2.74413 8.00422 21.212 --1.82105 7.73237 20.9685 --0.857884 7.85424 21.0725 --0.452438 8.3524 20.277 --1.2691 8.80815 20.3247 --1.65149 8.17832 19.6802 --2.02312 7.85721 18.8287 --2.17635 6.85522 18.7187 --1.48834 6.97156 19.3413 --1.61762 5.96273 19.5437 --1.03759 5.47769 18.8034 --0.241701 5.62291 19.4102 --0.75936 4.82325 19.7137 --1.54036 5.05784 20.4184 --2.15771 5.81791 20.7536 --1.43818 6.51241 20.9279 --1.1543 5.63139 21.2759 --0.368647 6.11537 21.6567 -0.374717 6.69013 21.2831 -0.696121 7.41715 20.701 -1.07549 6.46229 20.4345 -1.31146 5.53953 20.0625 -0.556378 5.14609 20.4766 -0.328547 4.22771 20.7173 -0.539241 3.26422 20.7252 -0.776523 3.36445 19.7335 -1.48603 3.03193 20.432 -2.40116 2.7974 20.1711 -3.17091 2.5932 19.6627 -3.06762 2.72151 18.6879 -2.70799 3.43746 18.0576 -2.23343 4.24034 17.7069 -1.35904 4.24038 18.3211 -0.97544 4.48125 17.5101 -1.42054 3.67879 17.1654 -1.34919 2.81517 16.8282 -0.474079 2.82814 16.4032 --0.490896 3.08253 16.1635 --0.555686 2.6366 15.2565 -0.350867 2.97499 15.2968 -1.34414 3.10165 15.0029 -1.04434 2.11463 15.009 -1.75337 1.72056 15.5334 -2.18154 2.34409 16.1841 -2.70576 3.13702 16.0116 -2.91837 3.49003 16.9114 -3.68883 4.09484 16.8241 -4.61692 3.90823 16.6394 -4.33343 3.09237 17.2112 -4.53191 2.12044 17.3156 -4.39102 1.19616 17.041 -3.35443 1.36223 17.262 -2.50747 1.10441 16.8571 -1.73581 0.7118349 16.3518 -0.965049 1.31485 16.5103 -1.3411 0.9003579 17.3351 -1.27293 1.75257 17.9252 -0.739971 2.54536 17.7007 --0.258172 2.64237 17.5495 --0.350157 3.5073 18.1163 --1.32713 3.07561 18.0399 --2.24884 2.67137 18.1282 --3.06663 3.1052 18.6492 --2.92911 2.76705 19.5906 --3.12354 3.3917 20.3402 --2.70003 4.27346 20.2754 --3.33379 4.86894 20.7886 --2.56856 4.89235 21.4081 --2.15486 5.35642 22.2041 --1.41339 5.8773 22.6134 --0.43116 5.73971 22.9834 --0.129524 5.00308 22.368 --0.241375 4.29839 21.693 --0.003512875 3.43022 21.9456 -0.717606 3.14719 22.6411 -0.227399 3.72732 23.3243 -0.340758 3.64375 24.3295 -0.763954 4.28826 24.964 -1.58353 3.77099 25.2489 -2.32893 4.38341 24.9709 -1.85703 5.27578 24.9063 -1.20565 5.9386 24.5953 -1.96457 6.59727 24.4432 -2.87749 6.97947 24.6976 -2.187 7.20575 25.3032 -2.01651 7.87504 26.086 -1.23468 8.419 25.9756 -0.833214 9.03684 26.6049 -0.226623 8.24739 26.9123 -0.128653 8.50486 27.9073 -1.00834 8.63921 28.1557 -1.42311 8.83476 28.9471 -1.26653 9.85496 29.0708 -1.87353 10.5133 28.502 -1.40795 11.0028 29.1941 -0.756412 11.5488 28.7964 -0.142976 12.307 29.0997 -0.925243 12.891 28.7958 -1.25841 12.3249 27.9889 -1.42472 13.1732 27.5042 -0.617704 13.7005 27.2997 --0.270467 13.3004 27.2187 --0.757277 14.1908 27.1943 --0.56207 14.9415 27.7447 --0.240886 15.3555 26.9476 -0.229181 16.0181 26.3045 --0.532917 15.7778 25.7283 --0.959145 15.5875 24.8121 --0.615544 15.8656 23.945 -0.141355 16.0089 23.2849 -0.611625 15.2467 22.8725 -1.05582 15.4761 23.6938 -0.83154 16.1086 24.387 -1.33632 15.9539 25.2726 -1.80584 15.3969 25.9736 -2.3371 14.5656 25.7281 -2.10599 14.366 26.6934 -2.11803 13.3646 26.6438 -1.15599 13.0709 26.5428 -1.67481 12.8631 25.743 -2.5154 12.444 25.2497 -2.61927 11.493 25.4907 -2.16088 10.6256 25.1818 -1.82656 10.6273 24.3044 -2.08344 11.591 24.482 -1.23242 12.1235 24.2612 -1.40502 12.706 23.4598 -1.48481 12.7294 22.4484 -1.79703 11.9219 21.9126 -2.17305 11.4043 22.6274 -1.70389 10.5727 22.8207 -1.56933 9.66225 23.2736 -1.42951 8.77509 22.8014 -1.70107 8.78999 23.6827 -0.742673 8.63485 23.6347 --0.257419 8.61138 23.5598 --0.774801 9.50415 23.5392 --1.56579 9.98542 23.2583 --1.62114 10.9991 23.2331 --1.82707 11.331 22.2793 --1.73312 11.3004 21.2518 --0.776017 10.9841 21.0314 -0.09542387 10.8025 20.5483 -0.273923 9.79455 20.6568 --0.005826175 9.20497 19.9338 --0.835264 9.61603 19.4875 --0.703451 9.83437 18.5096 --0.387791 10.7553 18.5097 --1.05126 11.132 19.231 --0.396326 11.9487 19.1533 --0.06319823 12.9725 19.307 -0.360388 12.877 20.2414 -1.33045 12.5664 20.4017 -1.24448 13.5474 20.5848 -0.906824 13.4818 21.5328 -0.710028 14.4649 21.3322 -0.452694 14.8508 20.4626 -1.43237 15.1947 20.7094 -2.19565 15.4112 21.3972 -1.78387 16.3378 21.6194 -2.73019 16.3739 21.3692 -3.61439 15.917 21.222 -3.71144 15.3155 21.9306 -4.39425 14.9263 22.5009 -4.58766 15.6884 21.8812 -4.3378 16.7289 21.6719 -4.53804 16.6389 20.7162 -4.74376 15.6451 20.7504 -5.58622 15.2612 20.2791 -6.38089 15.4745 20.8395 -6.76335 15.2998 19.9139 -7.68337 15.7348 20.0025 -7.84459 15.6741 19.015 -8.05188 16.5339 18.5067 -7.87005 17.5245 18.6452 -7.96272 17.3367 19.6141 -8.7142 17.5652 19.0509 -8.87512 17.7599 18.0945 -9.13599 17.3845 17.1687 -8.60628 17.115 16.2897 -8.45493 18.1287 16.2216 -9.38024 18.5574 15.999 -9.8873 17.8435 16.53 -10.5558 18.4526 16.891 -10.9788 18.1191 15.9944 -10.4884 18.656 15.2742 -10.4957 18.8953 14.3092 -9.78366 19.4612 13.9734 -10.1385 19.2933 13.0079 -10.2397 19.1707 12.0179 -9.43036 19.8608 12.1311 -9.49623 20.7143 11.6048 -9.17555 20.5718 10.6449 -8.31674 21.0706 10.7115 -7.62043 20.3937 10.3181 -7.13265 20.1675 11.159 -6.27119 19.7206 11.1814 -5.58143 20.315 10.6359 -4.95111 20.3477 11.4885 -4.33249 20.5227 12.2422 -4.75272 20.8967 13.054 -4.83822 20.3194 13.8353 -4.63983 20.0021 14.7333 -5.44803 20.551 14.586 -5.83484 19.7153 15.0081 -6.17688 19.6865 15.9467 -7.14496 19.9828 15.7359 -8.17051 19.8215 15.6566 -8.37111 19.7238 14.6272 -8.78426 20.2588 13.9852 -9.0216 21.0871 14.5141 -9.14634 21.8919 13.8438 -9.85216 22.4885 13.6002 -10.5431 21.9547 13.0239 -11.2586 22.0187 12.3613 -10.448 22.6421 12.2407 -9.61113 22.9564 11.8133 -9.85765 23.8815 11.7619 -10.8456 23.5995 11.9117 -11.2111 23.3075 10.9663 -10.8479 23.7235 10.1872 -10.3052 23.5936 9.35201 -10.0347 24.5599 9.45751 -10.2488 25.3273 8.85273 -10.6829 25.6429 8.03424 -9.98082 26.0372 7.45786 -10.0444 27.0599 7.68847 -9.22008 27.3074 7.16099 -8.18262 27.413 7.12684 -7.26741 27.7889 7.25135 -7.26072 27.3574 8.20461 -6.69415 26.9008 8.8913 -7.07222 27.6872 9.34017 -6.36359 28.4273 9.3997 -5.6665 29.0602 9.14495 -5.13342 28.3867 9.63661 -4.20877 28.8443 9.71646 -4.2066 29.152 8.78141 -3.51107 29.8606 9.17189 -3.69047 30.8214 9.45793 -2.98676 31.5025 9.49575 -2.61374 31.0195 8.65157 -1.67148 31.2851 9.07 -1.45144 30.4914 8.5727 -1.9075 29.5978 8.4442 -1.82205 28.8099 7.84556 -2.41353 29.318 7.18035 -3.26713 29.8141 7.30542 -4.02738 30.4499 7.07925 -3.84851 29.9639 6.2554 -4.17281 29.1139 5.88277 -4.23296 28.6811 6.77184 -5.16005 28.1805 6.66483 -5.71884 28.8467 6.06089 -6.56009 29.1088 6.49345 -5.9674 29.8775 6.30643 -6.93372 30.3073 6.25337 -7.87293 30.4865 6.63735 -7.46155 31.199 6.11149 -6.79772 31.8972 5.97055 -6.72641 31.5436 5.09056 -7.04412 31.1131 4.29 -6.98245 31.294 3.30664 -7.86596 31.3847 3.5672 -8.43131 32.2295 3.57472 -9.23136 32.4987 3.02404 -9.10023 31.8208 2.26017 -9.27437 30.8122 2.66731 -10.0842 31.3261 2.99451 -10.8804 31.8908 2.84736 -11.0166 32.8628 2.99338 -10.8361 33.7017 2.40896 -10.7663 34.6429 2.36308 -10.8494 35.5788 2.76096 -10.486 35.264 3.61417 -9.95462 34.447 3.79743 -10.4208 33.7321 4.41909 -10.1404 33.0102 5.06734 -10.5721 33.5536 5.77781 -10.9896 32.6734 5.90381 -11.6919 33.3885 5.74387 -12.1791 32.4873 5.60959 -11.6444 32.6707 4.80301 -12.4034 32.0118 4.64617 -13.2293 31.3686 4.53846 -14.0298 31.2693 5.1431 -14.3922 32.2408 5.21706 -14.0664 31.8149 6.03783 -14.0815 32.5104 6.77022 -14.1551 31.5761 7.18846 -14.9233 31.029 7.68894 -14.6752 30.1794 7.0545 -15.074 29.8114 7.9879 -14.6787 29.1323 8.57811 -15.0969 29.733 9.22704 -15.0909 30.4303 9.92428 -15.6755 30.4683 10.6793 -14.7357 30.5975 11.1088 -14.0013 31.0192 11.6719 -13.4256 31.5027 11.0397 -13.748 32.18 10.2478 -13.2192 31.6028 9.68953 -13.0599 31.3434 8.76032 -12.2714 31.7216 8.20789 -12.5533 31.7874 7.28819 -12.9348 31.1316 6.69495 -13.1129 30.2759 6.9146 -12.2574 29.8665 6.94601 -11.3421 29.9242 6.43449 -10.8762 30.7971 6.20642 -10.4565 29.9761 5.78691 -10.4885 30.5959 5.02232 -9.72807 30.6918 5.70396 -9.41621 31.1412 6.49475 -9.61332 31.7066 7.20241 -8.81374 31.8004 7.87065 -8.83128 32.3566 8.71559 -9.47481 32.6005 9.35427 -9.67192 31.714 8.9787 -10.6834 31.8763 8.99656 -11.0793 31.0478 8.52058 -11.0229 30.31 9.21281 -10.5755 29.4357 9.44143 -9.61622 29.1784 9.27372 -9.5662 28.372 9.92423 -9.3376 27.7866 10.6299 -9.70266 26.9281 11.0359 -10.3604 27.058 11.772 -11.2929 26.7539 11.5715 -12.157 26.6439 11.0394 -13.0801 26.3636 11.2414 -12.5931 25.787 11.823 -12.5282 26.2747 12.6775 -12.1461 26.9447 13.3184 -11.179 27.0971 13.6292 -10.6438 26.2818 13.6149 -11.077 26.1526 14.4865 -12.0321 25.9221 14.1312 -12.3828 24.9016 13.9001 -12.5856 24.9888 12.88 -12.1197 24.5077 12.0823 -11.7748 23.5764 12.0654 -12.6625 22.9886 12.2 -12.6006 23.596 11.3794 -13.3273 23.9627 10.8952 -14.1563 23.944 11.5735 -13.7962 23.0416 11.8159 -14.3659 22.4795 12.3967 -15.2265 22.8635 12.778 -16.0806 22.7584 13.3002 -15.3114 22.661 13.9793 -15.1206 21.729 14.2311 -14.1192 21.7147 14.6532 -13.3143 21.1658 14.9458 -13.0042 20.9101 14.0569 -13.8295 20.735 13.4289 -13.8301 19.7911 13.8128 -14.5073 19.1431 13.3365 -13.9771 19.1618 12.4972 -13.8217 18.8399 11.4701 -13.3685 19.5642 10.8858 -12.7452 19.295 11.574 -12.8498 20.2966 11.6854 -13.8015 20.5411 11.5048 -14.7299 20.3369 11.1592 -15.5037 20.2446 10.4598 -16.1679 21.0429 10.562 -17.072 21.2172 11.0693 -17.4452 20.6359 11.8201 -18.3124 20.6169 11.3784 -19.1787 20.8812 10.9912 -18.8708 21.2824 10.118 -18.7887 21.9613 10.8269 -18.77 22.7691 10.1705 -19.5865 23.3336 9.92965 -20.047 23.9898 9.38812 -20.7304 24.5113 8.90637 -20.8597 25.4686 8.95764 -20.0115 25.8573 8.61215 -19.2508 26.4674 8.83629 -18.2497 26.3368 9.03043 -17.8216 25.821 9.78176 -17.4105 24.9419 9.85263 -18.0648 24.8341 10.5244 -18.5899 25.0776 11.3178 -17.8312 25.3003 11.9591 -17.5132 24.4242 12.3542 -16.9352 23.9629 11.7169 -16.59 24.7561 11.2072 -16.225 25.6657 11.1164 -16.3976 26.6015 11.3168 -16.0837 26.783 12.1821 -16.1554 25.8557 12.4867 -16.2969 25.9708 13.465 -17.2458 26.1884 13.695 -18.075 25.6158 14.0262 -17.1653 25.2234 14.0932 -16.8765 24.4535 14.5688 -17.0529 23.486 14.7915 -16.2266 23.6471 15.2795 -15.4378 23.5375 15.8422 -15.0973 24.2127 15.3306 -15.3297 24.702 14.5321 -15.083 25.6001 14.8539 -14.8071 26.1133 15.604 -15.0478 25.7755 16.4797 -15.4168 25.172 17.2125 -14.827 24.4044 17.4669 -14.8107 23.752 18.2633 -14.9055 22.7441 18.4027 -14.8851 23.1519 19.3414 -14.1334 22.4733 19.0626 -13.4919 22.8963 18.4085 -12.6986 22.5425 17.8622 -12.0652 22.1757 17.1642 -11.671 22.9959 16.7596 -11.348 23.7736 17.328 -10.5187 23.8904 17.7988 -10.0241 24.688 17.5267 -10.1689 24.9539 18.5082 -10.2349 25.7942 19.1143 -10.0481 25.1283 19.8082 -10.2896 24.37 20.3001 -9.7145 23.6122 20.1175 -10.0751 23.2358 21.0331 -9.8934 23.4121 21.9878 -9.2328 23.1209 22.7419 -9.5182 22.2849 22.2417 -10.3112 22.3718 22.7989 -11.1268 22.5881 22.2292 -11.5483 21.6471 22.4219 -12.0071 21.1386 23.2249 -11.9375 20.5329 24.0381 -12.2235 19.7857 23.4639 -11.4158 19.3232 23.0516 -10.5006 19.02 23.0349 -10.3633 18.0752 23.1254 -11.1725 17.7387 23.6125 -11.7715 17.1881 24.2441 -11.3384 17.3945 25.1652 -11.4943 16.7158 25.9148 -11.812 16.5331 26.8137 -12.4427 15.897 26.3566 -11.8324 15.1732 26.7629 -10.8442 15.4231 27.0729 -10.6878 14.9132 27.9124 -11.2174 14.2899 27.3407 -10.5364 13.6192 26.9137 -9.78373 13.0316 26.4913 -10.4367 12.5377 25.8935 -9.7265 11.8443 25.9003 -9.2275 10.9825 25.7945 -9.07816 11.3501 24.8561 -8.63833 12.0217 24.2689 -8.53077 12.8619 24.7417 -7.78698 12.8511 25.463 -6.98246 12.4768 24.9661 -6.84058 12.0888 25.8546 -6.77492 12.9021 26.2877 -5.99308 13.0142 25.6129 -5.99506 12.43 24.835 -5.30167 13.1794 24.766 -5.79976 13.8332 24.2231 -5.89589 14.6664 23.7055 -5.2393 15.2605 23.9603 -5.68312 15.6559 23.1649 -5.47411 16.5985 23.0154 -5.74914 17.2512 23.6932 -6.49155 16.5699 23.7354 -6.80229 17.2071 24.3655 -7.38697 17.7632 24.9109 -7.92244 17.1467 25.5154 -8.08342 16.2268 25.7783 -8.40244 15.7525 26.5445 -8.46503 14.7762 26.3262 -8.98402 14.0911 25.9222 -9.40273 13.7477 25.1217 -9.16909 13.7073 24.1306 -9.71616 14.4636 24.4038 -10.5092 14.3349 25.0334 -10.8769 13.4162 25.2291 -10.6772 13.0207 24.281 -10.541 12.1187 23.8799 -10.7067 12.4188 22.9558 -11.1978 13.1747 22.5535 -11.7828 13.9926 22.4403 -12.6507 14.3767 22.7017 -13.4796 14.214 22.3097 -14.3599 14.6168 22.6458 -14.381 15.3989 22.0781 -14.4782 14.6835 21.3918 -15.4083 14.5248 21.3374 -16.1136 15.1905 21.5533 -15.7117 16.0728 21.2385 -15.1002 15.6604 20.5305 -14.2479 15.7855 20.0208 -13.3288 15.8352 20.2615 -13.2092 15.375 19.4074 -12.3277 15.3223 19.9857 -11.904 14.3491 20.0366 -11.6727 14.5485 19.0667 -11.7532 15.1607 18.2615 -11.8302 16.0297 17.7796 -12.0537 16.8023 18.2977 -11.1973 17.1412 17.8104 -10.2785 17.1253 17.487 -9.94878 16.2338 17.2609 -10.0638 15.3269 17.4453 -9.81221 14.4831 17.9106 -10.4752 14.215 18.6322 -10.149 13.6965 19.4527 -10.6714 14.3559 19.9304 -10.2748 14.5745 20.7843 -10.2575 15.6136 20.8212 -10.3386 16.5823 20.8847 -10.0445 16.2233 21.8288 -9.4007 16.148 22.5944 -8.94161 16.69 23.3756 -8.03636 16.8379 23.6793 -7.73322 16.0059 23.2497 -7.55178 15.3288 22.5436 -7.58923 14.6598 21.8272 -7.17785 13.8445 22.2071 -6.16185 14.0959 22.3406 -5.61312 14.1045 21.5167 -4.80066 13.5033 21.6329 -4.39877 14.1715 21.0015 -5.0702 14.0124 20.2845 -6.11567 14.1393 20.4838 -6.64264 13.8411 19.6749 -7.3106 13.4 19.0825 -7.14846 14.2448 18.5467 -7.75723 14.5439 19.2515 -7.82049 14.936 18.2848 -8.3778 14.1251 17.9829 -8.24315 13.2509 17.7134 -7.64481 13.1689 16.9582 -7.2356 12.7637 17.6637 -6.35038 12.4289 17.8969 -5.38057 12.0977 17.8386 -4.94692 11.259 17.5019 -5.10903 10.737 18.3533 -5.05627 11.6457 18.8295 -5.86968 12.146 19.0777 -5.93064 12.6497 19.9711 -5.9562 12.7313 20.9984 -6.73811 12.6869 21.6152 -7.13979 11.7413 21.4644 -6.91214 11.049 20.7659 -5.97127 11.088 20.4041 -5.30284 11.6808 20.9141 -4.31643 11.5921 21.0998 -3.8686 11.013 21.7232 -3.64857 10.1019 21.9853 -3.03751 9.59302 21.3178 -2.75026 10.3692 20.7132 -3.4621 10.2988 19.9846 -2.71198 9.96935 19.3434 -1.79661 9.97789 19.7307 -1.58902 9.92466 18.7596 -1.06091 10.1656 17.8914 -1.8455 10.8255 18.1189 -2.82133 10.6043 17.9325 -3.00277 11.4644 17.4601 -3.37622 11.6023 16.6212 -3.2405 12.3594 17.2945 -3.60379 13.0061 16.6469 -3.07322 13.6242 17.261 -3.95514 13.6509 17.8213 -4.4186 14.4831 18.0627 -4.90865 14.873 17.2508 -4.98359 13.9119 16.877 -5.82558 13.8999 16.2672 -6.51645 14.3458 16.8699 -6.66938 15.1998 17.3801 -6.21068 16.0344 17.2566 -5.45392 16.2158 17.8528 -6.19443 16.6439 18.4787 -6.20313 17.6604 18.685 -6.37458 18.3672 19.2102 -6.41231 18.8617 18.3044 -6.42563 18.8582 17.3428 -5.72958 19.5497 17.0827 -5.77572 20.5642 16.8777 -6.21953 21.0864 16.1538 -6.86863 21.8132 16.3163 -6.05717 22.2626 16.7261 -5.18854 21.9938 16.9603 -4.66797 21.4398 17.5349 -4.2928 20.6379 18.0066 -4.92757 20.373 18.7224 -4.63358 20.217 19.6439 -3.70648 20.4738 19.797 -3.89606 19.7361 19.1519 -3.47613 18.8165 18.9535 -3.61423 18.9099 19.9454 -3.66033 18.3081 20.6718 -3.93145 17.9559 21.51 -3.14501 17.5259 21.9473 -3.74516 16.9755 22.5695 -3.1169 17.4008 23.2479 -3.52037 18.0968 23.8657 -3.40116 17.9086 24.8153 -3.22092 18.8038 25.2311 -3.3023 18.0767 25.9406 -3.67426 17.5491 26.7974 -4.27153 18.2495 27.1184 -5.2539 18.1326 27.2486 -4.81265 17.2694 27.7161 -4.11262 17.5534 28.387 -3.81158 16.6628 28.404 -3.46734 16.2581 29.2664 -4.33899 16.3849 29.7207 -4.97567 15.664 29.7689 -5.92271 15.8015 29.4248 -6.084 14.8739 29.773 -5.93299 14.6037 30.7483 -6.81388 14.8247 31.2398 -7.17747 14.4835 30.3646 -7.44496 13.6027 29.8667 -7.39203 14.4106 29.2151 -8.0244 15.0319 28.7407 -8.98983 14.7923 28.6913 -9.52146 14.1448 29.0741 -9.1562 13.2955 29.501 -10.1473 13.2792 29.6592 -11.1708 13.2211 29.6536 -12.0244 12.7961 29.5174 -12.2859 12.6554 28.4883 -11.4104 12.2653 28.224 -11.8973 11.7198 28.8035 -11.7694 10.9414 29.3836 -11.6474 10.2548 28.5984 -10.8349 10.806 28.4936 -9.9169 11.1794 28.3218 -9.4649 11.788 27.6549 -8.72195 12.2037 27.0761 -8.06782 11.4389 27.1509 -7.09883 11.1017 27.2139 -6.83647 10.7229 26.2768 -6.19663 9.9921 26.6075 -5.2019 9.95132 26.3525 -4.35487 9.39658 26.2686 -4.43745 10.0841 27.0775 -3.67501 10.6699 26.8501 -3.76266 10.8304 27.8738 -4.53866 11.0879 28.4944 -4.3801 11.6155 29.361 -5.30423 11.1764 29.3084 -6.15691 10.7022 29.0359 -6.17047 9.86717 28.5594 -6.49364 9.03109 29.0423 -5.89402 8.29601 29.3114 -6.85399 8.16149 29.7211 -7.79699 8.04617 29.788 -7.63673 8.35694 30.734 -6.96324 8.70819 31.3681 -6.01158 8.90959 31.5562 -5.80026 8.7009 30.6512 -5.77275 9.72164 30.6364 -5.33458 10.2781 31.3703 -4.95336 10.9439 30.8161 -4.1037 10.7513 31.2732 -3.62842 10.5475 32.152 -3.08687 10.3253 32.9841 -3.1527 11.326 32.9572 -3.95797 11.7852 32.403 -3.75525 12.399 31.7145 -3.17388 12.8207 30.9924 -3.24947 12.7123 30.0189 -2.26276 13.0476 29.9154 -2.97267 13.182 29.2231 -2.60031 12.2582 29.1089 -2.20285 11.86 28.3406 -2.13847 11.0742 27.7767 -2.45746 10.6357 27.0069 -2.34249 9.70255 26.6191 -2.91316 8.85196 26.773 -3.54106 8.42075 26.1226 -4.06339 7.83031 25.5095 -4.66787 8.5007 24.9348 -4.40158 7.70442 24.4395 -4.36608 7.86712 23.4306 -4.27657 8.32036 22.5546 -4.19186 8.25011 21.578 -4.486 8.80145 20.8238 -5.11857 9.39305 21.3134 -5.48588 8.52843 20.9492 -6.09228 9.26168 20.7977 -6.72213 9.49793 21.5202 -6.94051 9.22803 22.4674 -7.5584 8.36442 22.3992 -6.64869 7.87943 22.6052 -6.75478 7.13995 21.9385 -7.42495 7.17168 22.6934 -8.06266 7.10432 21.9347 -8.78813 6.5464 21.765 -9.49763 5.89254 21.3206 -8.96839 5.08261 21.6855 -8.13699 5.2072 21.029 -7.25405 5.38528 20.4861 -7.13164 4.64201 19.8285 -7.81366 4.32258 19.1134 -7.11194 4.15977 18.4212 -6.34287 4.71205 18.1971 -5.45159 4.51355 17.9012 -4.74387 5.06407 17.4374 -4.08305 5.67654 17.805 -4.3706 5.5881 18.7239 -3.38461 5.59909 18.8178 -2.33206 5.52283 18.894 -2.35443 6.33722 18.2594 -1.44366 6.00948 18.4344 -1.58797 6.61738 17.6868 -1.77572 7.22474 16.9483 -2.68533 7.64907 16.859 -3.02578 6.67946 16.8036 -2.62176 6.96221 15.9011 -2.81326 7.64854 15.1511 -1.79998 7.69857 14.9272 -2.07419 7.82366 13.9377 -1.70714 8.76308 13.8124 -2.25939 9.16749 14.6053 -2.90504 8.72859 15.2783 -3.66132 8.32567 15.8402 -4.17419 8.09563 16.6691 -3.99549 7.7211 17.5638 -3.50258 8.05203 18.3565 -4.31441 8.62916 18.0987 -4.96493 7.82081 18.2689 -5.1183 6.87635 18.2153 -5.17178 6.89134 19.2375 -5.15518 6.628 20.2703 -5.54241 5.97579 20.9506 -5.11574 5.54916 21.7207 -4.28973 5.7359 21.2298 -4.44788 4.90858 20.7328 -4.15657 3.93211 20.9412 -4.03097 3.6763 21.9263 -4.71772 3.64708 22.5632 -4.70452 3.01125 23.4021 -4.03494 3.67241 23.7415 -4.5555 4.55799 23.7131 -5.06738 4.80971 24.4474 -5.385 3.89037 24.4405 -5.71737 3.23981 23.7206 -6.27241 3.15452 22.9025 -6.83909 3.4176 23.7004 -7.53289 2.75636 23.4826 -6.93562 2.02137 23.5891 -7.66254 1.70929 22.9323 -7.60368 0.7879119 23.3328 -8.34709 0.1960579 23.2344 -9.19516 0.1462779 23.7769 -8.55125 -0.01097937 24.4814 -7.82877 -0.2292221 25.1968 -8.01547 0.6502919 25.6395 -7.14262 0.6265179 25.0991 -6.15159 0.6755779 25.1246 -6.3408 0.1507719 25.939 -5.4636 0.08107533 26.3536 -6.17452 -0.1008751 27.0281 -5.43235 0.4709029 27.358 -5.78533 1.23388 26.9711 -5.64912 1.74791 27.8191 -4.76613 1.63876 27.3604 -4.72962 1.16696 26.52 -3.87763 1.13636 27.0719 -4.11712 0.7627909 27.97 -3.3538 0.2300269 27.7944 -2.6415 -0.2687261 28.2678 -1.80274 -0.1115071 28.772 -2.06811 -1.0332 29.0761 -2.80884 -1.03385 29.7229 -3.13887 -1.93097 29.9609 -3.59354 -2.81243 29.6527 -3.06096 -3.50027 29.0532 -2.8939 -2.62539 28.7147 -3.32566 -2.75122 27.8683 -4.25248 -2.66775 27.5028 -5.13384 -3.1324 27.8722 -5.70906 -3.97261 27.5377 -5.67334 -3.75598 26.5732 -6.53417 -4.18608 26.5549 -6.74668 -4.55305 27.4826 -6.41604 -5.33576 28.0654 -6.53964 -5.73901 27.2106 -6.92942 -6.58858 26.8949 -6.62765 -7.02312 26.0217 -6.59777 -8.05148 25.7563 -5.89667 -8.46373 25.1942 -6.24888 -9.41075 24.8693 -7.0431 -9.10277 24.4654 -7.90844 -9.08314 25.0605 -7.56327 -8.17633 25.4744 -7.37966 -8.67747 26.3091 -6.93668 -9.54041 26.3098 -7.74371 -10.0842 26.0233 -8.669 -10.0152 25.6563 -9.25345 -10.2653 26.3994 -10.0859 -10.6764 26.8445 -10.0248 -11.6348 27.009 -9.82829 -11.6095 28.0004 -10.1305 -10.6303 27.9113 -10.4076 -10.4078 28.8585 -10.8215 -9.82706 28.1551 -11.2965 -10.0494 27.2895 -10.9906 -10.4322 26.3962 -11.2453 -9.90729 25.5644 -11.5115 -9.46594 24.6828 -12.0599 -9.35044 23.8577 -12.4506 -10.1989 23.6662 -13.2319 -10.6538 23.2063 -14.0192 -10.0608 23.0569 -14.3234 -9.87886 22.1544 -13.2621 -9.93587 22.1171 -13.2482 -9.29856 22.8548 -13.8894 -8.89802 23.4765 -13.1307 -8.2646 23.5006 -13.5097 -7.48339 22.9268 -13.0098 -6.84747 22.3524 -12.0478 -6.89717 22.0691 -11.8979 -6.95152 23.0482 -12.4151 -6.21283 23.4581 -13.4141 -6.14223 23.7435 -13.2652 -5.54623 22.9691 -14.1843 -5.227 23.0287 -14.6178 -4.96441 23.8616 -14.3678 -4.08116 23.398 -14.4964 -4.27772 22.449 -15.3889 -4.53248 22.5092 -15.1919 -3.78081 21.8119 -16.0753 -3.76027 21.4212 -16.9256 -4.3013 21.4558 -16.5942 -3.89536 22.2921 -16.8359 -4.14391 23.2042 -17.0576 -4.4813 24.1293 -17.2843 -5.45216 24.1441 -16.7426 -6.16347 24.6898 -15.9923 -5.52055 24.812 -15.517 -6.32954 24.597 -15.7361 -7.00867 23.9283 -15.1724 -7.75875 23.8794 -14.8788 -7.17601 23.0878 -15.4073 -7.48229 22.3386 -15.4079 -7.83015 21.4445 -14.8586 -8.04783 20.6712 -14.4437 -7.72601 19.8892 -15.1299 -8.2832 19.6482 -14.8062 -7.63021 18.9998 -14.6148 -6.74048 18.9028 -14.2714 -6.13987 18.2141 -13.8871 -5.30856 18.4728 -14.0805 -4.34682 18.8855 -14.9198 -3.87766 19.2074 -15.4108 -4.06909 18.3904 -16.2627 -4.09087 17.8448 -15.6379 -4.16395 17.0492 -14.9897 -3.71304 16.4427 -14.9306 -2.72037 16.1074 -14.9572 -3.29554 15.2881 -14.6791 -3.59497 14.3911 -14.1764 -2.80789 14.011 -13.6652 -2.16715 13.6322 -13.251 -1.55345 13.0246 -13.4706 -0.7146921 12.5843 -13.9814 0.04938563 12.1996 -13.9307 0.8130229 11.6357 -13.4414 0.4504269 10.868 -12.4467 0.5425829 10.8432 -12.486 1.48008 10.6742 -13.4049 1.78494 10.3533 -13.9047 0.9934809 9.98834 -13.9411 -0.05474867 9.78133 -14.1803 -1.03485 9.48234 -14.7784 -1.34443 10.2225 -13.8835 -1.46052 10.7235 -13.9518 -2.31155 10.3214 -13.613 -2.90334 9.68777 -13.2296 -3.36057 10.4842 -12.9176 -4.31824 10.6244 -13.7059 -4.6044 11.2969 -13.757 -4.80376 10.2754 -14.3824 -4.22222 9.75408 -13.6863 -4.60029 9.16339 -14.3466 -4.0723 8.69729 -13.7447 -3.35285 8.47338 -13.6996 -2.52823 7.91387 -14.1962 -1.71481 8.38885 -14.9682 -1.10501 8.17248 -15.2871 -1.01043 9.10444 -16.1268 -0.4999501 9.31572 -15.7794 0.1632959 8.63851 -16.0393 0.9525639 9.19816 -15.68 1.927 9.32495 -15.6757 2.2787 10.2615 -15.7966 2.89705 11.0662 -16.7529 3.10876 11.1791 -16.4655 3.22631 12.1279 -16.0967 3.91034 12.7495 -15.8919 4.61002 12.1337 -16.0366 4.91532 13.0202 -15.1417 4.50705 13.3845 -14.7688 4.72655 14.2144 -14.1368 5.12329 13.5832 -13.1444 4.88784 13.4299 -12.9502 5.65377 12.7662 -12.1951 6.18554 12.9641 -11.446 6.78359 13.1083 -10.8868 6.06088 13.2966 -11.3182 5.49575 12.5963 -11.5103 4.61306 12.1641 -11.3794 3.83613 12.8266 -10.8849 3.07006 12.5058 -10.1027 3.71495 12.5519 -9.87151 3.2199 13.4096 -9.00304 3.1379 13.9776 -8.16053 2.56427 14.2357 -8.20198 3.23262 14.9202 -8.10338 3.91768 14.2731 -8.34986 3.90585 13.2734 -7.5945 3.33275 12.8575 -6.60976 3.55827 12.8089 -5.96274 3.98748 13.5143 -6.00076 3.68643 14.49 -6.40417 2.77441 14.5 -6.48775 1.84045 14.673 -5.81856 1.15471 14.4001 -5.7111 0.5908089 13.6081 -5.19288 -0.3071891 13.4822 -5.167 -0.5099661 12.5665 -6.07795 -0.7171511 12.2685 -6.86779 -1.34185 12.5276 -7.60599 -1.22059 11.9222 -7.76014 -0.8555171 10.9896 -8.23318 -0.1770331 10.5144 -8.52851 -0.5071431 9.54936 -7.86104 0.09938203 9.09165 -7.61109 1.03826 9.47082 -6.61581 1.37236 9.51416 -6.57228 1.04714 10.5053 -7.08009 1.53682 11.2303 -7.46249 1.66948 12.1627 -7.75646 1.17323 12.9802 -8.70197 1.3379 12.7974 -9.62682 1.45664 12.873 -10.0843 1.69849 12.0566 -10.5484 1.28525 12.8226 -10.1589 0.4427179 13.3111 -9.41138 -0.2212881 13.241 -9.59321 -1.03497 13.8784 -9.10637 -1.78241 14.2204 -8.70874 -2.31484 13.4754 -9.69507 -2.15197 13.5429 -9.43707 -2.70695 12.7621 -10.2278 -2.45007 12.1752 -10.9912 -2.74363 12.7618 -11.7846 -3.24963 12.4902 -11.9593 -2.66412 13.2806 -12.3837 -2.76762 14.1813 -12.7288 -2.2054 14.9489 -12.7979 -1.54393 14.1709 -13.2274 -0.9802271 14.7689 -13.59 -0.8055091 15.6665 -14.2092 -1.38015 16.1953 -13.3278 -1.59949 16.5575 -13.7343 -1.19357 17.4026 -14.5516 -0.8031841 17.0419 -15.4511 -1.24661 17.1641 -16.3481 -1.46505 16.8155 -16.3932 -2.48753 16.7994 -16.9541 -2.06209 17.5595 -17.4292 -2.77426 18.1052 -16.4865 -2.93345 18.5016 -15.5066 -2.77684 18.6182 -14.6339 -2.13776 18.5876 -14.0476 -2.30273 17.7193 -13.6734 -3.2085 17.4798 -12.686 -2.986 17.6083 -12.618 -3.42429 18.5318 -11.9578 -4.08473 18.2815 -11.8053 -4.00621 17.329 -11.5548 -3.09533 17.1543 -10.8127 -3.70869 16.8652 -10.2885 -4.5823 16.8784 -10.3007 -5.50636 16.8819 -9.84575 -5.77082 17.7078 -8.96114 -6.29061 17.5076 -8.20881 -6.39839 18.1928 -7.97408 -5.66667 18.7272 -8.94219 -5.50771 18.7807 -9.33586 -4.66109 18.3976 -9.58334 -3.74524 18.169 -10.0558 -2.99654 18.5721 -10.3261 -2.17994 19.052 -9.87826 -1.87852 19.9582 -10.3915 -1.1466 20.3723 -9.91799 -1.47197 21.248 -10.4979 -1.78229 22.0685 -11.1285 -2.26067 21.4805 -12.0667 -1.93487 21.6289 -11.5094 -1.09751 21.7772 -11.8324 -1.48511 22.6063 -11.5898 -2.22028 23.153 -11.1425 -3.06814 23.1788 -11.1393 -3.26573 24.1209 -10.3468 -3.69427 24.3994 -9.78458 -2.9825 24.1548 -8.77558 -2.80029 24.412 -8.98645 -2.30571 25.18 -9.17642 -3.11509 25.7512 -10.0537 -3.29154 26.3479 -10.113 -3.98426 25.586 -11.0341 -4.57612 25.6194 -11.459 -3.89638 25.0592 -11.8782 -4.77921 24.8377 -12.1817 -5.67274 24.8694 -11.8553 -6.55028 24.7432 -10.8807 -6.37412 24.6808 -10.3183 -6.84417 24.0472 -9.70865 -7.23213 24.7356 -9.02726 -7.04168 25.4255 -9.53376 -7.7919 25.837 -10.2576 -8.25773 26.3056 -10.7327 -8.54283 25.4576 -11.1553 -7.69795 25.4991 -11.7942 -7.6417 26.2663 -11.183 -6.92657 26.4557 -11.3368 -6.88643 27.4363 -10.5413 -7.42872 27.5689 -10.2789 -6.56315 28.063 -9.6465 -6.00439 28.6281 -9.65643 -5.04917 28.336 -10.129 -4.58773 29.0517 -10.479 -4.89578 29.8513 -9.53986 -4.78092 30.2757 -8.61026 -4.58552 30.7869 -8.66983 -4.64549 31.8052 -7.69753 -4.39888 31.9216 -7.22706 -3.49279 32.0981 -7.72875 -2.68339 31.8765 -8.52831 -3.10826 32.1425 -9.34558 -3.7333 32.2147 -9.73542 -3.00303 31.6795 -10.5476 -2.61035 32.0392 -10.8089 -1.82797 31.5166 -10.394 -1.62277 30.632 -10.2663 -2.02692 29.7972 -9.40174 -1.60961 29.3877 -9.6856 -1.65649 28.4208 -8.82929 -1.22927 28.1469 -8.91014 -0.2863901 28.4898 -8.26707 0.4336719 28.7769 -8.27715 1.11368 27.9907 -9.15313 1.13908 27.6027 -9.65913 1.34412 26.8252 -10.688 1.43576 26.744 -11.2138 0.8368559 27.3607 -11.9458 1.01359 28.011 -12.9451 1.28594 27.8279 -12.685 0.6458979 27.0878 -12.1137 0.04405823 26.4796 -12.2049 0.8889659 25.955 -11.5692 1.72429 26.1229 -11.1495 1.28377 25.2722 -10.2178 1.46377 25.1716 -9.35449 1.3909 25.5493 -8.61412 2.12505 25.6995 -9.16634 2.79496 25.2318 -9.29508 3.24273 24.3861 -10.084 3.70113 23.9425 -10.2336 2.95235 23.3514 -9.46786 2.4155 23.0402 -9.99157 1.538 22.9076 -10.8664 1.62851 22.5424 -10.8125 2.59707 22.3027 -11.237 2.16684 21.482 -11.3193 2.54684 20.5291 -10.7011 2.29663 19.759 -11.5994 1.82019 19.5986 -12.0236 0.8752639 19.8116 -11.4219 0.2110019 19.3663 -11.3451 -0.5150101 18.6454 -11.2283 -1.13147 17.8607 -11.9879 -1.07397 17.1963 -11.4515 -0.9004621 16.4308 -11.8985 -0.1433131 16.7667 -11.6799 0.2870219 15.8704 -11.1761 1.13096 15.9139 -10.9186 1.77537 15.2057 -10.7785 1.29961 14.3642 -11.6151 1.18444 13.7393 -12.2366 1.44217 14.4751 -13.0447 1.92905 14.0729 -12.8892 2.97146 13.893 -11.9511 3.09433 13.4421 -11.3192 3.23568 14.2748 -11.7929 2.84565 15.1046 -11.2698 3.41564 15.6706 -11.1384 3.01946 16.5802 -10.6589 2.49655 17.2539 -11.2522 2.86435 18.0497 -11.2427 3.36534 18.8726 -11.1062 3.95548 18.0465 -12.0571 4.02108 17.8523 -12.4592 3.27076 17.3534 -12.1802 2.34927 17.6254 -12.2781 1.6518 18.3534 -12.2089 0.9344209 17.6923 -13.1974 0.9692519 18.0457 -13.1196 1.14103 17.0289 -13.3661 1.10824 16.0462 -14.2005 1.24791 15.5089 -14.0919 1.91489 16.3058 -14.9936 1.39919 16.3196 -15.4992 1.00876 17.052 -16.3741 0.5508839 17.3422 -15.9202 0.1642279 16.5317 -16.673 0.6565399 16.1588 -17.5071 0.3758769 16.6387 -17.9465 -0.1131991 15.9464 -17.5937 -1.02034 15.518 -18.5633 -1.38513 15.5445 -18.2419 -2.31757 15.4582 -18.5526 -3.12031 16.1493 -18.4903 -3.53774 17.041 -18.4009 -4.12716 17.8169 -18.6403 -4.08016 18.8088 -19.5521 -4.4028 18.9664 -19.7684 -3.69501 18.3907 -20.7113 -3.35071 18.5856 -21.2562 -4.23978 18.6343 -21.2725 -5.02789 19.235 -21.0628 -5.18564 20.1572 -21.0755 -6.05535 20.6042 -21.238 -5.51159 21.4119 -22.11 -5.56672 20.8921 -22.1462 -4.58225 20.6628 -22.6379 -3.75533 20.6644 -22.9279 -4.3441 19.9213 -23.3375 -3.45441 19.9475 -24.0123 -3.84834 20.547 -24.9976 -3.61375 20.6044 -25.3775 -3.4625 21.5036 -25.4171 -4.00249 22.3013 -25.9213 -3.44605 22.9095 -25.384 -2.957 23.6738 -25.5104 -2.23344 23.0119 -24.6118 -1.81156 23.0914 -23.7394 -1.33897 22.9139 -23.7749 -0.4516421 22.6126 -23.7934 0.3108499 22.0091 -23.1378 0.7515379 22.5913 -22.9673 0.1470669 23.4084 -22.2618 0.1154579 24.0446 -22.1833 0.7096699 24.819 -21.4625 0.07802103 24.9742 -21.3201 -0.9315631 24.966 -21.5547 -1.34541 25.894 -21.157 -1.21627 26.754 -20.3737 -0.8004481 27.2723 -20.4621 -0.3510251 26.3469 -19.9952 0.4088479 25.9898 -20.2401 0.9407229 26.7606 -20.6526 0.8001589 27.6774 -21.5244 0.7892129 28.2144 -20.9618 1.1824 28.9294 -20.7957 0.2847939 28.7416 -20.2962 -0.3471191 29.3111 -19.3019 -0.3835591 29.5466 -19.1044 -0.07999017 28.5865 -18.6553 -0.5826331 27.8584 -18.0058 -0.9659451 28.6202 -18.3797 -1.81818 29.0703 -17.3658 -1.74673 29.292 -16.7437 -1.20529 28.6812 -16.696 -0.6326311 27.8879 -16.7478 0.04635923 28.6641 -15.781 -0.2604031 28.4639 -15.1599 0.4281279 28.8535 -14.2284 0.5908989 28.8654 -14.3075 -0.2904611 29.3442 -14.4573 0.001689104 30.2382 -13.7239 0.1361979 30.9237 -12.9272 0.5672949 31.4148 -12.7486 -0.1933981 32.0451 -13.1864 -0.8986591 31.503 -13.7647 -1.63492 31.6215 -14.5801 -1.49559 31.0742 -15.4559 -1.7169 31.4208 -14.9315 -1.38825 32.2183 -15.4397 -1.79638 33.0355 -14.573 -1.22908 33.3272 -14.3777 -1.94975 33.9461 -13.8537 -2.64104 33.4781 -12.9718 -2.9522 33.1792 -12.5867 -2.00675 33.5023 -11.8773 -1.91914 32.6735 -11.0842 -1.25841 32.9303 -10.4035 -0.7576341 33.4396 -10.0371 -0.8152961 32.5088 -9.15791 -0.3263291 32.3486 -8.62221 -0.2834061 31.5334 -9.16311 -0.4640701 30.6786 -9.8489 0.1951219 30.3072 -10.6335 0.7299999 29.9953 -10.1671 1.28634 30.7392 -9.90994 1.727 29.8593 -10.2143 2.30198 29.1265 -10.305 3.288 29.2888 -9.809 4.21565 29.3885 -10.5271 4.27244 28.6783 -10.2038 3.44909 28.2022 -10.9709 2.80958 28.3122 -11.3269 3.54162 27.7484 -11.4199 3.90209 26.8356 -11.4511 3.565 25.863 -10.4817 3.71934 25.5981 -10.5265 4.63526 26.0987 -10.3726 5.17692 26.9072 -9.91341 4.64487 27.5389 -9.13626 4.16276 27.8837 -8.37625 3.51115 27.5416 -7.58766 3.49862 26.8869 -6.95528 2.9456 26.3842 -5.97325 3.15709 26.3611 -4.99867 2.99623 26.0442 -4.99613 3.92113 26.2843 -5.00119 4.87825 26.6897 -4.23583 5.16614 27.3246 -4.30855 4.79378 28.2519 -4.04788 5.74211 28.3073 -4.95801 6.22906 28.4354 -5.59581 5.41982 28.5028 -4.76738 5.38686 29.0148 -5.47954 5.52196 29.7948 -5.09839 4.56593 29.8502 -4.12676 4.60173 29.9187 -3.18381 4.75357 30.1689 -2.71193 5.50878 30.703 -2.06905 5.9324 30.1795 -1.76248 5.82305 31.0608 -0.789086 6.11515 31.0101 -1.03261 6.47333 31.8987 -0.762365 6.40693 32.8685 -0.790483 7.39789 33.2033 -0.809175 8.23667 33.7979 -0.547769 7.34979 34.2299 --0.320565 7.50619 34.6679 --1.13294 7.62519 34.0777 --1.80305 8.18581 34.5538 --2.46556 8.40657 33.8674 --2.81454 8.804 32.9615 --3.16984 9.77009 32.8533 --3.50138 10.0469 31.985 --4.51022 10.2717 31.9634 --5.4374 10.0014 31.7056 --5.66918 10.5822 30.8296 --5.27053 10.9557 29.9762 --4.30525 11.01 30.0811 --3.59771 11.6917 30.1106 --4.06496 12.4745 30.6189 --4.30454 13.3517 30.1327 --4.7354 13.146 29.2417 --4.43759 13.8247 28.5367 --4.44589 13.2246 27.6776 --3.54471 12.8259 27.4431 --2.97426 11.9721 27.7024 --2.63082 11.8427 26.7701 --1.79132 11.478 26.4223 --2.04564 11.1707 25.5062 --1.69896 10.2715 25.6491 --2.54514 10.2078 26.0737 --2.92259 10.3012 25.1281 --3.89321 10.1545 25.0886 --4.69932 10.5023 25.4382 --5.44236 10.7704 26.0223 --5.92612 10.8491 25.1167 --5.94666 11.3521 24.2954 --5.98103 10.6516 23.7341 --5.79544 10.9259 22.7268 --6.03681 10.4138 21.8686 --5.02499 10.3981 21.6933 --5.3175 9.76208 20.978 --4.95117 9.22439 20.3478 --4.50195 8.48961 20.7825 --5.14891 7.64304 20.9614 --5.50693 6.71433 21.0533 --6.39082 7.16387 21.3137 --6.15971 7.96535 20.6806 --5.97209 8.60679 21.3932 --6.88254 8.96117 21.3908 --7.5414 8.35542 21.777 --7.96573 9.11367 22.3164 --8.20687 9.93344 21.8859 --9.11952 9.75923 21.4376 --9.37911 8.78747 21.275 --8.92006 8.18755 21.8607 --9.74585 7.6449 21.675 --9.4214 6.74282 21.319 --9.78391 6.42066 20.425 --10.3614 7.0081 19.8029 --10.9148 7.34918 19.0422 --11.4588 7.86553 18.3409 --12.2094 8.21997 18.9922 --12.6787 7.97777 19.7537 --12.5555 7.10324 20.1042 --12.9064 6.45121 19.4266 --13.1518 6.44791 18.4829 --13.7867 5.87947 17.9239 --14.4616 5.30524 17.4434 --15.1579 5.24338 16.7547 --15.8657 5.72659 17.3279 --16.3316 5.04445 17.8508 --17.0806 4.83549 18.3979 --17.6606 5.33174 17.7499 --18.5623 4.85001 17.7364 --19.2185 4.69888 16.9889 --19.6732 3.8089 17.2818 --20.3651 4.52437 17.2226 --20.3227 5.51888 17.5012 --21.1094 6.06236 17.4214 --21.5878 5.23942 17.5871 --21.8801 5.38857 18.5018 --21.2377 6.0622 18.8767 --20.475 5.72109 19.2422 --19.6627 5.69619 18.7191 --18.987 6.17167 19.2432 --19.1327 6.56931 20.1538 --18.5137 5.91762 20.6247 --17.6884 6.37321 20.9763 --17.7948 6.11681 21.9682 --18.2732 5.5893 22.6585 --17.5667 4.89982 22.8932 --16.9097 4.39922 22.5233 --17.2295 3.98463 23.4291 --16.3819 3.36921 23.2535 --16.5822 3.15409 24.2063 --16.9198 3.47553 25.0464 --15.9589 3.19106 24.9607 --15.1913 2.67156 24.5982 --14.6271 3.44168 24.4893 --13.702 3.2744 24.9376 --13.3353 3.43365 24.0285 --13.2848 4.0862 23.2894 --13.1972 3.81034 22.3193 --13.7756 2.99899 22.2779 --14.3248 3.75364 22.6128 --14.5164 3.98136 21.6338 --15.3875 4.31297 21.9605 --15.4825 3.98837 22.8994 --14.8565 4.62548 23.3565 --15.5014 5.18696 22.7354 --16.3159 5.52307 22.2651 --16.3509 6.23878 21.6301 --15.8843 6.24583 22.5212 --16.2967 7.11448 22.3753 --15.4056 7.47757 22.1632 --14.7867 7.79749 22.877 --14.9281 8.57886 23.5063 --14.2384 8.78297 22.75 --14.1538 9.67032 22.3508 --13.4932 9.61191 23.1463 --14.3558 10.0762 23.2016 --14.6818 10.6731 22.4813 --14.1785 10.694 21.6536 --14.067 9.93799 20.9663 --14.6433 9.93238 20.1828 --13.7416 9.56059 20.0677 --13.7089 8.79542 19.3993 --14.7065 8.71758 19.3935 --14.52 8.04798 20.1101 --13.8356 7.39021 20.4236 --14.0701 7.14491 19.4882 --14.5609 6.74878 18.7875 --15.0772 5.91119 19.0819 --14.5916 5.26851 19.6679 --14.383 4.45901 20.1809 --14.6783 3.62418 19.6494 --15.0126 3.5617 20.5823 --15.5845 2.83548 21.047 --14.6093 2.73084 21.4115 --14.7656 1.83973 21.6722 --14.8885 0.9385479 22.1 --15.0353 0.1008669 22.7377 --15.5127 0.3108749 23.6096 --16.2659 0.1665499 23.003 --17.2289 -0.1924341 22.9495 --18.187 -0.4523701 23.2256 --17.827 -0.5251921 24.1657 --18.5091 0.1946159 24.0059 --18.3242 0.6734629 24.8986 --17.5131 0.9857489 24.3253 --16.887 1.66044 24.8039 --17.2923 1.50815 25.6913 --16.9746 0.9162689 26.3324 --16.7503 0.2726529 27.0097 --17.6748 0.5326559 26.7803 --18.2759 -0.3542361 26.7608 --17.9529 -1.32186 26.7978 --18.5836 -1.4212 27.6086 --18.6726 -1.23734 28.6199 --18.8478 -1.38532 29.5823 --18.4953 -0.4692981 29.3457 --18.3006 0.3741809 28.9452 --17.9279 1.13785 28.4125 --17.9008 2.07153 27.968 --18.6189 1.41648 27.6179 --19.1111 0.6868579 28.1118 --19.2358 -0.3026581 28.3022 --19.7716 -0.9590701 27.6981 --20.6998 -1.07101 27.4757 --21.3647 -1.03349 28.1435 --21.0213 -0.1422501 28.4678 --21.1997 -0.09121377 29.5062 --20.8746 0.6891999 28.9494 --21.6105 1.10457 29.4108 --22.0436 0.7902849 28.5038 --23.0433 0.7767919 28.2355 --22.5049 -0.09148827 28.2411 --23.3058 -0.3401701 27.6968 --23.6874 -0.3061921 26.7915 --23.4645 -0.8401271 25.9568 --22.9186 -1.11428 25.0957 --22.5432 -2.06446 25.0774 --23.0421 -2.91505 24.6293 --23.1389 -3.66669 23.9348 --23.1328 -2.78367 23.5223 --23.9242 -2.17944 23.4265 --24.6522 -2.87911 23.3929 --24.9237 -2.18173 22.7169 --25.7609 -2.60663 22.722 --25.8535 -1.64407 22.6945 --24.9753 -1.07581 22.8646 --25.6662 -0.5610121 22.3817 --24.9302 -0.1339661 21.9277 --24.4414 -0.06187377 21.0273 --25.1635 -0.6854571 20.8387 --25.0061 -0.04801927 20.1002 --24.4987 0.6623519 19.7567 --23.6091 0.9984749 20.1518 --23.1415 1.00536 20.9724 --22.3655 0.4108719 21.2204 --22.1078 -0.04754077 20.4028 --21.135 -0.3402271 20.3023 --21.375 -0.8269201 21.1243 --20.4018 -0.6765591 21.2813 --19.8768 -1.42046 20.8733 --20.1698 -1.28786 19.9457 --19.5924 -0.4982951 19.721 --18.876 -0.4377271 18.9896 --18.4751 0.04940623 19.7843 --17.485 0.09339073 19.5815 --17.2054 -0.8796381 19.5343 --17.0477 -1.51909 20.2887 --16.4202 -2.16723 20.7375 --16.8472 -3.02566 20.2944 --17.4558 -3.72183 19.9951 --17.3843 -2.83138 19.4716 --18.217 -2.63031 19.0868 --18.2203 -3.47036 18.5185 --18.2298 -2.99064 17.6879 --19.0302 -2.42943 17.6569 --19.5831 -1.67385 18.1481 --19.1171 -0.8631901 17.8222 --18.6735 -0.002140926 17.8457 --18.3604 -0.7143201 17.2014 --17.6891 -0.7642781 16.444 --17.2961 0.1484479 16.4754 --17.3642 1.06322 16.0277 --17.819 0.9107539 15.2332 --18.7358 1.12058 15.4803 --19.492 0.4399269 15.275 --19.7423 0.9311009 14.4676 --19.1859 0.5498339 13.6909 --18.7957 -0.1102041 14.3288 --17.9028 0.1782979 14.1812 --17.0647 0.4568279 13.8636 --16.9756 1.02058 13.0128 --17.1094 1.68858 13.7578 --17.6488 2.17114 14.4762 --17.7305 2.97121 15.1112 --18.3347 2.89887 15.8646 --18.417 2.94332 16.8662 --17.7097 3.42381 17.3961 --17.3964 3.79071 18.1895 --17.4759 2.98301 18.7294 --18.4235 3.15251 19.1381 --18.7122 3.8279 19.9054 --17.9672 4.27111 20.4602 --17.6016 4.1241 21.2569 --18.586 4.29568 21.2717 --18.5869 3.27437 21.2148 --18.9814 3.11216 22.1666 --18.8782 2.32694 22.7118 --19.6415 2.3604 23.3047 --20.171 1.5208 23.2643 --20.4765 0.6036149 23.3414 --20.772 -0.2996321 22.9523 --21.7501 -0.6225901 23.0502 --22.1293 -0.4463941 23.98 --22.9202 0.1508989 23.8526 --23.784 0.6846109 23.7916 --23.7461 0.7440459 24.7518 --22.7576 0.9736189 25.0705 --22.0851 1.69822 24.889 --22.677 2.25563 24.2488 --22.5912 3.22156 24.5038 --22.5096 4.14021 24.7509 --23.3451 4.72148 24.8352 --23.5204 5.61384 24.8606 --23.1995 5.4771 23.8936 --24.1696 5.25899 24.0561 --25.1103 5.35062 23.7679 --24.5585 6.06632 23.3036 --25.3713 5.97427 22.6805 --25.6226 6.84513 22.1932 --26.4593 6.44698 22.3166 --27.1419 6.05425 21.6622 --26.2487 5.61692 21.8215 --25.292 5.4875 21.5434 --24.6662 5.33119 20.7531 --24.8024 6.28559 20.6408 --24.1696 6.0273 19.8554 --23.3697 5.35595 19.8139 --23.169 4.40361 20.0098 --24.1013 4.20402 19.9151 --24.2843 3.66161 19.0574 --25.0243 3.75273 18.3058 --25.9239 3.7334 18.0207 --25.5343 4.56337 18.4349 --25.8316 5.19426 17.8066 --25.6949 6.17609 18.1529 --24.9472 6.4964 17.4398 --24.1164 7.05103 17.6821 --23.8077 7.66947 18.4121 --23.3644 7.72344 19.3241 --22.4556 7.26196 19.0668 --22.062 8.1736 19.1313 --22.7414 8.69509 18.7794 --22.5631 9.54953 18.2858 --23.1351 10.4148 18.3445 --22.6109 10.7452 19.0418 --22.7223 11.706 18.7633 --23.2833 12.3945 19.3447 --22.6369 11.8544 19.9075 --23.3586 11.3006 20.3522 --23.095 10.6678 21.0036 --23.4794 9.87139 20.5985 --22.5339 9.69464 20.3483 --21.6549 10.0544 20.6277 --20.8194 10.4701 20.1893 --21.0914 11.4228 20.0725 --20.5795 11.5807 19.1729 --20.8305 12.4212 19.6876 --20.8346 12.706 18.7376 --21.7635 12.2962 18.5502 --22.4295 13.0798 18.4389 --21.8848 13.8665 18.1076 --22.7587 14.1077 18.3949 --22.6501 14.9562 18.9063 --23.6685 15.0673 19.0213 --23.7942 14.1084 18.7776 --24.642 13.6849 18.363 --24.8586 13.7307 17.4818 --24.179 13.0176 17.3696 --24.3911 12.0283 17.3361 --24.7808 11.1869 17.1098 --25.7773 10.8549 17.1482 --26.3579 10.7844 16.3098 --26.0516 11.6282 16.05 --25.4175 12.2595 15.4909 --24.9002 11.4044 15.7678 --24.0854 11.5598 15.2399 --24.8667 11.3335 14.6596 --24.3341 12.207 14.4296 --25.2852 12.5713 14.2966 --25.6353 12.8046 13.3467 --24.6491 12.6971 13.2806 --23.7816 12.2378 12.9397 --24.1335 11.6613 12.1639 --23.5195 11.0872 12.6337 --23.1104 10.8908 13.5469 --22.5324 10.0805 13.5635 --22.0808 9.27491 13.1962 --21.8137 9.13135 12.2911 --21.2631 9.10459 11.4543 --21.2817 9.98759 11.0646 --22.1565 10.162 10.6345 --22.5652 10.9669 11.0457 --23.2005 11.5551 11.5629 --23.6474 11.4888 10.6656 --23.9356 10.5341 10.5563 --24.8606 10.1712 10.3967 --25.8043 10.3689 10.0093 --26.3324 11.1998 9.68461 --25.6072 11.5576 9.0225 --25.8804 10.7354 8.56323 --26.6143 10.6941 7.88041 --26.1792 11.0693 7.07356 --26.5145 11.5714 6.23982 --27.2654 11.7498 5.56775 --27.7374 12.1084 6.37974 --28.4716 12.806 6.67095 --29.3842 12.4335 7.00184 --29.7947 11.6028 6.70223 --30.31 10.781 6.71252 --31.0686 11.2663 6.25234 --32.0348 11.5843 6.28058 --31.6137 12.0296 7.01392 --32.3661 12.2151 7.75306 --31.7357 12.9675 8.10269 --31.0297 13.6469 8.12657 --31.5147 13.7893 7.25154 --32.0401 13.1777 6.66333 --31.3428 13.2869 5.98396 --30.8962 13.0869 5.08818 --30.5843 12.1392 5.1499 --29.6671 12.5074 4.92466 --29.1215 13.2127 4.44513 --28.6476 13.6821 5.18371 --27.6386 13.7717 4.97338 --27.022 14.4491 5.29122 --27.2057 14.6123 6.25409 --26.805 15.5738 6.39628 --25.8825 15.4069 6.11553 --24.9938 15.3025 6.59875 --24.279 15.6334 6.00895 --23.9109 16.1239 5.23267 --23.7267 17.0443 4.91467 --22.7246 17.3931 5.04679 --22.4811 17.104 4.09164 --21.6916 16.631 3.70478 --21.0977 16.1224 4.23216 --21.0794 15.683 5.12673 --20.0854 15.518 5.16461 --19.739 16.4343 5.25751 --19.2131 16.6617 6.12038 --18.8459 15.7934 5.83032 --18.1789 15.0831 5.81031 --17.1661 15.1198 5.98822 --17.4644 16.1376 5.85744 --17.6513 16.1619 4.84522 --18.4936 16.7053 4.85462 --18.5345 17.5423 5.41013 --18.2709 18.2763 6.06027 --17.894 19.1554 6.36879 --17.4666 19.4769 7.30791 --17.4344 20.4177 7.12227 --17.9044 21.02 7.83779 --17.6188 21.6705 8.48269 --18.2492 22.3563 8.68685 --19.0491 21.7112 8.33057 --19.883 21.7093 7.91159 --19.4908 22.0909 7.01876 --19.2065 22.9475 6.53505 --19.5051 23.1516 7.43552 --19.8127 23.9034 8.01308 --20.4853 24.4388 8.51202 --20.724 25.3547 8.95203 --21.2292 26.0688 9.45084 --21.1646 26.014 10.4375 --22.1422 25.831 10.1633 --22.5471 26.2039 10.9396 --23.0646 26.3172 11.7763 --22.1152 26.1027 12.0249 --21.7604 26.9981 12.4579 --21.1577 27.7658 12.6511 --21.648 27.6858 11.8031 --20.679 27.9025 11.5702 --20.0775 27.378 12.2064 --19.1424 27.0219 12.4217 --19.0808 26.6068 11.5361 --18.9778 25.6653 11.918 --18.9056 24.7452 12.2398 --18.6698 24.4249 13.1544 --19.5193 24.5188 13.6219 --20.5115 24.6694 13.3884 --20.4561 23.6492 13.3375 --20.7069 23.1358 12.5338 --20.0188 22.7979 11.8716 --20.1708 23.7303 11.4051 --20.7842 23.3466 10.7554 --21.6192 22.8548 10.8845 --21.6499 22.9888 9.86657 --22.0685 22.0659 9.79239 --22.1637 21.7139 10.7249 --21.3694 21.643 11.4308 --21.4744 20.7723 12.0477 --22.1068 20.4377 12.7222 --21.6536 21.1993 13.3045 --21.3793 20.7101 14.1314 --20.6809 21.2881 14.5455 --20.6798 21.4975 15.475 --21.3182 21.4736 16.1669 --22.2474 21.8894 16.0612 --22.5953 21.5518 16.9836 --21.9156 21.9263 17.5473 --22.4599 21.4552 18.255 --23.1808 20.8412 18.05 --22.4578 20.3071 18.258 --22.202 19.4807 17.6634 --21.3894 20.1193 17.7696 --20.6776 20.7987 17.873 --20.3446 21.1227 17.0654 --19.6232 20.3901 16.8719 --19.0894 20.4375 16.0204 --19.1272 19.4581 15.8261 --19.0966 19.217 14.7902 --19.6694 18.7072 14.1803 --20.4552 18.6888 14.8226 --20.6674 18.4306 15.7422 --20.3408 17.5103 15.5035 --20.0707 16.6032 15.1799 --20.8879 16.3217 15.6853 --21.4775 15.8705 16.2557 --22.3568 15.4909 16.382 --22.1894 15.8427 15.5012 --22.3371 16.6869 15.1445 --22.0333 16.0297 14.4469 --22.4082 16.0744 13.5085 --23.3656 16.2672 13.5158 --23.2192 17.1578 12.9702 --23.916 16.9904 12.2647 --24.5851 17.213 11.6874 --24.146 17.2091 10.772 --23.8156 17.4951 9.82253 --23.691 16.5761 9.65023 --24.235 15.861 10.1599 --25.0708 15.571 10.635 --24.3581 15.2828 11.3218 --23.907 14.4246 10.9911 --23.1818 14.3431 10.2233 --22.1994 14.4153 10.3133 --21.3913 13.8928 10.2759 --21.4987 13.5508 11.2282 --20.7441 13.7107 11.7399 --20.2721 14.3938 12.3467 --20.925 14.0418 12.9704 --20.3734 13.3743 13.6485 --20.1928 13.1362 14.5835 --21.0726 12.619 14.8008 --21.907 12.6852 15.3948 --22.6271 12.3618 15.9153 --22.6921 11.4694 16.2772 --23.5591 11.8821 16.8167 --23.5735 10.8329 16.8661 --23.6823 9.95208 16.3182 --23.1899 9.25396 16.9063 --23.6422 8.68967 16.2652 --23.2204 7.80625 16.0122 --23.1589 8.21481 15.0417 --23.6382 7.33632 14.6345 --23.8257 6.44376 15.1577 --23.3361 5.7585 14.6132 --22.541 5.15062 14.3652 --22.4227 4.30402 14.8777 --23.4149 4.40223 14.7731 --24.1127 3.93343 15.271 --24.4207 3.13992 14.8008 --24.4093 2.67677 13.8488 --24.3873 3.18045 13.0363 --24.6592 3.93111 13.6143 --23.979 4.54525 13.1312 --23.3618 3.84353 12.7459 --22.364 3.62566 12.8998 --21.6034 4.25903 12.669 --21.3495 4.03056 11.7903 --21.6773 3.0411 11.8116 --21.0703 2.72507 12.535 --20.2631 3.20918 12.1574 --20.2497 2.23959 11.987 --19.3155 2.55164 11.9415 --18.6353 3.24762 11.9546 --18.0776 3.05433 12.767 --17.7847 3.93117 12.3158 --16.8872 3.99144 11.9943 --17.1921 3.01748 12.3963 --17.2927 2.07128 12.7641 --16.4518 2.48771 13.1928 --16.157 2.64031 12.2582 --16.0055 2.44711 11.2432 --15.144 2.83982 11.4457 --14.5094 2.21121 12.024 --14.3463 1.40988 12.6389 --13.4321 0.9371269 12.7704 --13.4447 -0.04806037 12.5063 --12.5911 -0.1811881 12.9986 --12.0812 0.6491789 12.9888 --11.3775 1.40001 12.7907 --11.7397 1.64666 13.6832 --11.4468 2.254 14.3736 --11.7889 2.98437 13.7965 --11.2182 3.69827 13.9589 --11.7046 4.57666 14.3271 --12.0426 3.98731 13.5007 --12.5908 4.80649 13.5827 --12.6416 4.66244 12.5739 --11.8579 4.12006 12.0974 --11.1874 4.80016 11.8683 --11.3776 5.23437 12.759 --11.4915 6.2562 12.9629 --11.5046 6.70273 13.8868 --12.3315 7.25776 13.9563 --12.7117 6.72575 14.6714 --12.5316 6.85418 15.6202 --11.8064 7.36243 15.1744 --11.8451 8.36513 14.9547 --12.7174 7.92712 14.8537 --13.5642 7.70128 15.2866 --13.8657 8.29963 14.6168 --13.9564 7.79027 13.8161 --14.4094 7.15712 14.3501 --14.3468 6.58089 15.1467 --14.4884 5.90523 14.4795 --14.7155 5.06278 14.9991 --14.0505 4.66439 14.3347 --14.5294 3.93128 13.8956 --14.2364 2.97003 13.9428 --14.6069 2.13064 14.2792 --14.688 1.18424 14.5292 --14.5071 0.1902699 14.7433 --14.2823 -0.5606821 15.3974 --13.524 -1.20811 15.1652 --13.5942 -1.13658 14.2053 --14.0867 -1.97968 14.258 --14.5769 -2.56252 13.5928 --15.4902 -3.04816 13.7549 --15.7385 -2.59165 12.9073 --15.8357 -2.01715 12.0372 --16.445 -2.81988 12.097 --17.0792 -2.68862 12.8949 --17.9881 -2.75599 13.2879 --18.8346 -2.99186 12.9635 --19.4988 -3.02283 12.1673 --20.1976 -3.4139 12.8359 --19.7532 -4.32533 12.5259 --18.839 -4.56991 12.7099 --18.3951 -4.17272 13.4829 --17.4917 -4.52357 13.5213 --17.0641 -4.60136 12.6009 --16.2549 -4.68362 13.1621 --15.4939 -4.12084 13.4292 --14.6691 -4.4765 12.9728 --14.6656 -3.65752 12.4391 --14.6476 -4.32313 11.753 --13.6776 -4.66283 11.7215 --13.7301 -5.69202 11.6376 --13.1448 -6.35061 11.2179 --12.7574 -5.52365 11.584 --12.1736 -4.94371 12.1848 --12.842 -5.2083 12.9384 --13.5783 -5.27939 13.644 --13.4902 -6.17651 13.1994 --14.4057 -6.52402 13.2866 --14.3562 -6.97354 12.3591 --14.615 -7.62887 11.6458 --14.8069 -8.36125 10.8896 --14.5856 -9.17328 11.5389 --13.8087 -9.39008 10.9573 --13.8174 -8.65073 10.2559 --14.0519 -9.47135 9.66708 --14.7789 -9.66902 8.96843 --15.0803 -10.4636 8.54218 --15.0374 -11.4846 8.78984 --14.4105 -11.9962 9.33588 --13.7812 -12.0743 10.1845 --13.1962 -12.9 10.0741 --13.0538 -13.5696 9.34185 --12.2246 -13.1869 9.76267 --12.4798 -12.2357 9.69031 --12.0714 -11.6186 10.3804 --12.1794 -10.6208 10.0733 --12.5165 -10.1044 10.8808 --12.4184 -9.44783 10.1353 --12.1539 -8.6806 10.76 --12.1976 -8.27962 11.7027 --11.4265 -7.86601 11.1753 --10.9556 -7.92769 11.9986 --11.1915 -8.30279 12.8651 --11.8023 -9.12923 13.0127 --11.828 -9.07229 14.0063 --11.2001 -9.0135 14.7836 --11.5952 -9.84168 15.1764 --10.6904 -10.0223 14.9038 --10.1302 -10.8396 14.7605 --10.5029 -11.4179 14.1174 --11.1416 -11.5842 14.9066 --11.2242 -12.5605 15.1777 --11.5317 -13.4836 15.0639 --11.725 -14.4905 15.3132 --12.3741 -13.7678 15.5667 --12.435 -13.9258 14.5695 --11.9904 -14.289 13.7641 --12.6238 -15.1122 14.1629 --13.04 -15.782 14.771 --13.9029 -15.5369 15.2656 --13.7377 -14.5597 15.1611 --14.1663 -13.6683 15.224 --14.217 -12.7216 15.1278 --13.6967 -11.942 14.8575 --14.499 -11.2963 14.8886 --13.7169 -10.6717 15.0105 --14.1385 -9.8111 15.3582 --14.056 -8.81631 15.2429 --14.4813 -8.57581 14.3953 --15.1847 -8.71191 15.0675 --15.0514 -7.71003 14.9407 --15.3321 -7.51251 15.8825 --14.908 -6.58921 15.9068 --14.6714 -5.67807 15.6459 --15.5342 -5.24074 15.5652 --16.2389 -5.21051 14.8716 --17.1144 -5.6317 14.9657 --18.0109 -5.24926 14.7811 --18.3465 -4.32793 14.7115 --19.0306 -5.16055 14.7123 --19.3714 -4.30282 15.1305 --18.8486 -4.78579 15.7512 --19.2384 -5.2351 16.5672 --19.8194 -4.53081 16.9817 --19.7381 -3.62079 16.601 --20.5704 -3.84518 16.0759 --21.5085 -4.2948 15.9969 --21.9579 -3.45094 15.764 --21.2816 -3.02928 15.1384 --21.2253 -2.10826 15.3897 --21.7034 -2.24058 16.2761 --21.0459 -2.78734 16.7232 --20.626 -3.60996 17.2528 --19.8026 -3.20319 17.6697 --20.1867 -2.53149 18.2412 --21.1643 -2.39693 18.3186 --22.1375 -2.51574 18.6108 --22.4368 -3.37668 18.9218 --22.8845 -3.80557 18.125 --22.565 -4.75155 18.0827 --22.6369 -5.53053 17.3699 --22.2214 -6.45394 17.5042 --21.2175 -6.59485 17.2436 --20.6093 -6.59152 16.4205 --21.2274 -6.13979 15.765 --21.007 -6.29038 14.8 --20.1658 -5.87802 14.393 --20.4347 -6.50318 13.659 --20.1294 -7.3614 13.3379 --20.2815 -8.31904 13.6495 --21.1411 -7.81407 13.6691 --21.2453 -8.77627 13.4552 --20.4355 -9.31786 13.6686 --20.464 -10.0844 13.0139 --21.3752 -10.5898 13.1139 --21.8539 -11.4582 12.8058 --22.3566 -10.6054 12.7918 --23.2847 -10.4304 13.1392 --22.8335 -9.86882 13.7944 --22.9326 -9.0004 13.265 --22.8225 -8.2001 12.7304 --22.2137 -7.76809 12.1041 --22.5538 -8.06583 11.2631 --23.4181 -8.13162 10.7142 --23.5371 -9.01777 10.1883 --22.8542 -9.48906 9.59995 --21.9935 -9.85428 10.0257 --21.2578 -10.1448 9.40457 --20.3342 -9.78064 9.55296 --19.8757 -10.0564 10.4057 --20.2877 -10.8476 10.8672 --21.2219 -10.9051 10.7232 --21.232 -11.285 9.76872 --20.976 -11.7902 8.91172 --20.1906 -12.2223 9.4151 --20.1321 -12.2628 10.3815 --19.4145 -11.5355 10.6352 --18.8021 -11.0408 11.2093 --18.0605 -10.9506 11.8919 --18.0788 -10.845 12.8903 --17.2406 -10.3265 12.3753 --17.5709 -9.4526 12.6933 --17.0711 -8.58167 12.3955 --16.1007 -8.82916 12.0808 --15.7548 -8.87283 13.0025 --15.2406 -9.65447 12.7039 --14.4041 -9.93805 13.1609 --13.8399 -9.72105 13.9656 --12.9552 -9.29287 14.2124 --12.3149 -10.0254 14.0559 --11.6958 -10.6328 13.5311 --11.2286 -10.4575 12.616 --11.1151 -11.3363 12.1987 --12.1197 -11.344 11.8726 --12.3337 -11.6469 12.7798 --13.07 -12.2801 13.0694 --13.7741 -12.9705 12.9666 --12.913 -13.4556 13.2667 --12.7811 -13.1876 12.2675 --13.4142 -13.7861 11.7717 --14.1294 -13.6347 11.0755 --13.7435 -14.5436 11.2214 --13.2462 -15.2746 11.6231 --13.619 -15.7563 10.8342 --13.4032 -16.6958 10.5545 --14.1442 -17.177 11.0633 --14.3038 -17.0154 12.0063 --14.2937 -18.0898 12.1521 --13.3573 -18.0653 11.9491 --13.008 -17.1619 12.0144 --12.569 -16.5856 11.3765 --12.0342 -16.2705 12.175 --11.29 -15.682 11.7911 --11.3462 -14.9688 12.5186 --11.3175 -14.3164 11.7542 --11.6705 -13.8169 12.5716 --11.6079 -13.0055 11.9091 --11.0558 -12.5212 11.3573 --11.1217 -12.8611 10.3926 --11.1717 -12.9499 9.44344 --11.4883 -13.4336 8.65279 --11.3911 -14.0536 9.45605 --11.0154 -14.8942 9.90665 --10.9107 -15.7418 9.31658 --10.1674 -15.1091 9.31277 --9.25543 -14.7441 9.48574 --9.35603 -14.8184 8.48217 --9.01679 -15.7862 8.38727 --8.42185 -16.5203 8.69078 --7.71336 -15.9321 8.1799 --7.5319 -15.7941 9.18166 --8.15522 -15.7054 9.99015 --7.27699 -15.5965 10.3733 --6.39986 -15.2661 10.8049 --6.99323 -14.98 11.575 --7.21043 -15.3354 12.513 --7.61294 -16.2207 12.2547 --8.52252 -15.7352 12.159 --8.89485 -16.5281 12.712 --9.44335 -16.5552 13.5329 --9.97968 -15.8482 12.9906 --10.1016 -15.1833 13.7344 --9.76662 -14.3857 13.2031 --10.4265 -13.5756 13.275 --10.1803 -13.1596 14.098 --9.38299 -12.8067 13.616 --9.35298 -12.1008 12.8896 --8.71844 -11.3585 13.0916 --8.48646 -11.9451 13.8439 --8.17243 -12.7794 14.3115 --7.47383 -12.8095 14.9691 --6.70691 -12.5244 14.3243 --6.29636 -12.0625 13.5451 --5.77251 -12.1324 12.7276 --4.96963 -11.957 13.3266 --4.37885 -12.6061 12.8797 --3.4751 -12.7535 13.1224 --2.46644 -12.5955 13.2734 --2.29336 -13.5335 13.3964 --2.28724 -14.2212 14.0714 --3.01944 -13.9878 14.7322 --3.64286 -13.378 15.0489 --4.07825 -14.2475 14.6776 --4.00845 -15.222 14.9321 --3.50938 -15.5669 14.0639 --2.64177 -15.9914 14.1924 --1.78684 -15.6144 14.575 --1.03774 -14.8316 14.5595 --0.257539 -15.0141 13.9101 --0.814122 -14.5346 13.3128 --0.279798 -14.2109 12.5227 --1.13092 -14.0016 11.9281 --1.68929 -14.8867 12.1271 --2.2502 -15.1814 11.3779 --3.22441 -15.4114 11.3595 --3.95495 -15.7002 10.8825 --4.93527 -15.3058 10.6727 --4.52089 -14.4495 10.5088 --5.03661 -13.7371 11.1481 --5.2316 -13.384 10.2465 --4.91356 -13.611 9.38488 --5.13142 -14.5975 9.17386 --4.28 -15.02 8.91954 --3.42342 -15.3088 8.55623 --4.00123 -16.0499 8.4121 --4.26571 -16.1461 9.37968 --5.11562 -15.9241 8.96915 --4.97638 -15.9521 7.98776 --4.82796 -15.4948 7.0453 --4.98525 -16.0406 6.16289 --5.93043 -16.3144 6.1374 --5.8433 -16.0465 5.14941 --6.80047 -16.0544 5.55214 --6.71995 -16.9712 5.07558 --7.29431 -17.7093 5.45684 --8.08481 -17.7934 4.88759 --8.83237 -17.7277 4.31484 --9.29485 -17.406 5.10454 --9.50908 -16.8318 4.2715 --10.0262 -16.4766 3.50252 --9.76806 -15.741 2.95711 --10.4393 -14.9967 2.73803 --10.6939 -13.9773 2.837 --9.86313 -13.4496 3.10292 --9.4669 -12.5588 3.2127 --9.32951 -11.5627 3.1926 --9.49092 -11.8666 2.24387 --8.51063 -12.0104 2.2545 --7.647 -11.7223 2.52399 --7.16154 -11.4849 3.32388 --7.58521 -11.7138 4.1843 --8.08859 -11.2034 3.49062 --8.43055 -10.3051 3.80534 --8.36071 -10.9378 4.66446 --8.52729 -11.7573 5.22929 --8.12353 -12.0899 6.05005 --7.6002 -11.1451 6.04934 --8.22611 -11.223 6.86227 --8.17027 -10.2027 6.81395 --7.66758 -9.85711 6.08457 --6.70709 -9.80032 5.72645 --5.73627 -10.0756 5.73279 --5.90122 -10.6519 4.95043 --6.19392 -11.3805 5.67116 --5.19158 -11.3663 5.79466 --4.21011 -11.3152 5.3763 --3.42291 -11.6358 5.91709 --2.47573 -11.9692 6.03712 --2.82688 -11.7363 6.84839 --3.46379 -11.3149 7.4446 --3.82628 -11.0748 6.58181 --4.14163 -11.9973 6.82995 --5.02245 -11.5529 6.97695 --4.96484 -11.8054 7.93043 --4.97512 -11.9889 8.90666 --5.80108 -12.3064 9.25755 --6.18154 -12.2917 8.31973 --6.86248 -12.9804 8.76474 --7.60562 -13.5297 8.95671 --8.47612 -13.359 9.19352 --8.97273 -12.599 8.88789 --8.88602 -11.7999 8.27398 --8.83056 -10.8708 8.56809 --8.01839 -10.3895 8.4692 --7.56872 -10.0371 9.38398 --8.48196 -9.64187 9.26905 --9.25637 -9.73074 8.65801 --8.94671 -8.73462 8.73173 --8.68501 -7.84965 8.63449 --9.67852 -7.89738 8.57039 --10.5474 -8.17671 9.05984 --10.9916 -8.7796 9.61118 --10.5077 -9.49113 10.1048 --10.9201 -9.65617 10.9771 --11.0191 -9.16513 11.8401 --10.056 -8.98558 11.8441 --9.48656 -9.83375 11.8815 --8.52771 -9.40361 11.9027 --7.65701 -9.19628 11.5324 --7.28913 -8.98857 10.6557 --6.85527 -9.25242 9.75601 --5.8838 -9.45995 9.73748 --6.17547 -10.3458 10.1679 --6.38789 -11.3313 10.4024 --5.60911 -10.9228 10.7947 --5.26977 -11.7576 11.1855 --4.31387 -11.9952 10.8125 --3.81708 -11.2754 10.4831 --3.63662 -10.5949 9.80697 --3.83197 -9.66397 9.35883 --3.23304 -9.97363 8.67636 --4.05337 -9.99381 8.05107 --4.00879 -9.60027 7.20057 --3.24219 -10.2628 7.46003 --2.21937 -10.0085 7.54237 --1.5086 -9.3663 7.61932 --2.03755 -8.64762 7.22902 --2.60656 -7.91609 7.52817 --3.07442 -7.78088 6.71161 --3.90213 -7.30732 6.52288 --4.46595 -6.69211 7.1664 --5.32853 -6.27249 7.12371 --4.85495 -6.14359 8.00402 --4.60717 -6.93374 8.54844 --3.68486 -7.14225 8.26117 --2.76403 -6.97013 8.74928 --2.83071 -5.96947 8.8676 --2.32492 -5.91072 9.68941 --1.43914 -5.59526 9.46368 --0.718796 -5.09829 8.94702 --1.68619 -5.01923 8.72194 --1.86715 -5.94074 8.46423 --1.24196 -5.34578 7.92916 --1.15171 -5.94459 7.08821 --0.978512 -5.92971 6.07717 --1.35606 -6.8707 6.0425 --0.767922 -7.64702 6.42272 --0.865564 -7.45187 7.38743 --0.896027 -6.76326 7.98738 --0.812824 -7.50732 8.60398 --0.9275 -7.38563 9.56079 -0.03925537 -7.66421 9.74743 -0.979635 -8.01612 9.50727 -1.37164 -7.13546 9.24982 -2.22756 -7.59726 8.86003 -2.13468 -8.45454 9.2289 -3.02987 -8.1633 9.69418 -2.89406 -9.09685 9.3726 -3.91906 -9.48224 9.38328 -3.54115 -9.60345 10.25 -2.81453 -10.3028 10.5753 -1.82304 -10.141 10.4085 -1.87521 -10.5727 9.56157 -1.10952 -11.242 9.50076 -0.480168 -11.276 10.2902 --0.181517 -11.7603 10.8565 --0.654144 -12.4303 11.4198 -0.169415 -12.3388 12.0215 -1.11456 -11.87 12.2915 -1.4029 -11.0693 11.6927 -1.96894 -10.3992 12.2367 -2.59011 -11.1355 12.3341 -2.85567 -11.8283 13.0112 -2.89577 -11.3065 13.8757 -3.29015 -10.6659 13.2455 -3.76112 -9.99368 13.9789 -3.70739 -9.27913 13.3061 -3.61942 -8.64505 12.4664 -4.31742 -8.05681 13.0009 -4.67152 -7.25635 12.4987 -4.02476 -7.19478 11.7987 -4.65541 -7.95778 11.5507 -4.26264 -8.4686 10.7116 -5.12178 -8.893 10.6796 -5.9996 -8.6933 11.1762 -6.6614 -8.06781 10.7916 -6.84345 -7.13375 10.7941 -7.11938 -6.21555 11.1719 -6.94666 -5.38361 10.7529 -7.0666 -4.91156 11.6361 -6.12999 -5.16393 11.9884 -5.70367 -5.96256 12.4204 -6.32633 -6.35782 13.1015 -6.16522 -6.99838 13.842 -5.23511 -7.24871 13.7518 -4.67898 -7.53724 14.5081 -3.84233 -7.12629 14.7783 -4.33898 -6.23568 14.6018 -4.92888 -5.54235 15.0331 -4.66588 -4.61073 15.4541 -4.77967 -3.74714 15.8524 -4.56712 -3.11922 16.5592 -5.13401 -2.2673 16.653 -5.7262 -1.72388 17.2534 -5.70437 -1.19063 16.3647 -6.36443 -1.59586 15.742 -6.00244 -2.47326 15.3074 -6.61123 -3.26395 15.342 -7.52945 -3.69607 15.5365 -7.83861 -4.54128 16.0288 -8.05658 -5.10122 15.2442 -8.19459 -5.95882 14.7299 -8.00076 -5.13946 14.1373 -8.01104 -6.00924 13.6213 -8.01555 -6.98035 13.5843 -8.92536 -6.82341 13.2842 -9.37941 -7.38898 13.9703 -9.30533 -7.71918 14.8557 -8.77157 -8.05922 15.6348 -8.06582 -8.34086 16.2745 -7.49695 -8.98885 15.7348 -7.30155 -8.39651 14.956 -6.37858 -8.08252 14.9308 -5.99767 -7.35344 15.4904 -5.89821 -7.57671 16.465 -5.48744 -7.99633 17.2791 -4.94498 -8.65608 17.8231 -4.5791 -8.36726 16.9378 -4.34638 -7.58715 17.5114 -3.58903 -8.31376 17.5636 -2.86878 -7.85887 18.0733 -3.53982 -7.40044 18.7233 -3.63229 -8.24255 19.1673 -4.29521 -8.97527 19.1768 -5.2283 -8.99934 19.471 -4.74273 -9.82793 19.8541 -3.97734 -10.2775 20.4163 -4.38304 -9.43663 20.9001 -5.20799 -8.81106 20.8057 -5.29995 -8.25845 21.666 -5.55068 -9.08412 22.2561 -5.62191 -8.38517 22.9529 -5.45372 -8.9074 23.8446 -4.97544 -9.68615 23.4533 -4.04899 -9.7301 23.2144 -3.02538 -9.72771 23.4248 -2.27777 -9.25773 23.9092 -2.60637 -9.83146 24.642 -2.06834 -10.4691 25.1648 -2.98501 -10.1383 25.4648 -3.77338 -10.2511 24.8341 -3.21226 -11.0752 24.7921 -3.81998 -11.5338 24.1775 -4.53746 -11.2246 24.7592 -5.36673 -11.1681 24.2911 -6.15237 -11.1392 24.9052 -6.94253 -11.2748 25.5101 -7.97556 -11.3918 25.3732 -8.75444 -11.9416 25.4657 -9.3552 -11.9684 26.202 -9.11418 -12.9378 26.0338 -8.35194 -12.4012 26.3399 -7.50797 -12.8752 25.9981 -7.214 -13.4463 26.7573 -7.14874 -12.4359 27.0891 -7.18785 -12.0551 27.9787 -7.87135 -12.7175 27.8276 -8.54403 -13.3965 28.3346 -8.35464 -13.6686 29.2886 -7.86525 -12.8595 29.6467 -7.2894 -12.1995 30.0984 -6.79961 -13.0791 30.1172 -7.02606 -13.1285 31.0434 -6.31541 -13.7693 31.2378 -6.10469 -12.8383 31.2878 -6.11202 -11.9027 31.7524 -6.46447 -11.3053 31.0766 -6.3598 -10.9629 32.1249 -5.8407 -10.3956 32.7331 -5.83679 -9.91114 33.5202 -6.07137 -9.0802 33.0629 -6.69946 -9.23483 32.288 -6.36154 -8.79899 31.4863 -7.27654 -8.85419 30.9645 -7.6829 -9.77268 31.2079 -7.54825 -9.84001 30.2531 -6.598 -9.43911 30.1988 -6.49573 -9.5202 29.2163 -5.53968 -9.42432 28.9313 -5.94915 -10.1031 28.2712 -6.29367 -11.0101 28.1898 -5.53763 -11.4606 28.6116 -4.52598 -11.5743 28.4887 -3.70031 -11.4006 27.9888 -3.19174 -10.6939 27.4435 -3.84825 -10.055 27.8068 -3.86567 -10.0267 26.7991 -4.66197 -9.59274 26.3796 -5.13621 -9.30312 27.2442 -5.95765 -8.82314 27.4399 -6.40266 -7.97045 27.824 -5.78161 -7.2181 27.5977 -5.4157 -7.21001 26.6746 -4.71439 -6.53827 26.4159 -5.47709 -5.87549 26.5892 -5.61399 -5.20001 25.8277 -4.82491 -4.52466 25.7468 -5.5258 -4.10131 25.233 -4.84514 -3.58442 24.6757 -4.60258 -4.39775 24.1562 -5.557 -4.66739 23.9532 -5.76883 -4.56943 22.9462 -6.29055 -5.41666 23.0317 -7.11247 -6.00398 23.0017 -7.44245 -6.40499 23.8456 -6.61126 -6.88402 24.0272 -6.03003 -7.22985 23.3833 -5.08666 -7.44441 23.6712 -5.34654 -7.46644 24.6686 -4.42012 -7.52421 25.0908 -3.49831 -7.76408 24.7625 -3.2266 -7.48022 23.8415 -3.09361 -8.39691 23.3111 -3.55439 -8.59053 22.3858 -4.50134 -8.86873 22.1562 -4.54472 -9.79042 22.3521 -4.038 -10.6354 22.5732 -4.4668 -10.7835 21.6308 -3.43415 -10.7293 21.5707 -3.11937 -10.0331 22.2064 -2.48592 -9.31354 21.8216 -2.29327 -8.36005 21.5487 -2.90525 -7.81561 21.0357 -2.38229 -6.89796 21.1302 -2.28918 -6.84803 22.1209 -2.32682 -5.86216 22.102 -2.12691 -4.88976 21.8634 -2.75841 -4.49507 21.1587 -2.50697 -4.18478 20.2633 -3.4496 -4.52819 20.4 -4.24096 -4.50968 19.7959 -3.68327 -5.37819 19.5996 -3.2398 -6.29003 19.1856 -2.53684 -5.67732 19.0411 -1.56961 -5.66583 19.3355 -0.75988 -6.22473 19.1661 -0.899623 -6.78818 20.0683 -0.547214 -7.46286 19.3833 -0.539714 -8.45438 19.1922 -1.29024 -9.06026 18.9854 -1.75441 -8.73908 18.1814 -1.29721 -9.53868 17.8494 -1.44704 -10.4418 17.3257 -2.02234 -11.1657 17.6451 -2.14466 -11.7531 16.8161 -2.20677 -12.5496 16.0737 -2.36647 -13.1666 16.7384 -3.20061 -13.6084 16.8535 -3.36759 -13.6251 17.8097 -2.54772 -14.2206 17.6785 -2.93428 -15.1225 17.9585 -2.68993 -15.9992 17.5035 -2.96992 -16.9176 17.6857 -3.33369 -17.0413 18.5591 -3.75125 -16.1181 18.6302 -4.07882 -15.6929 17.7624 -5.08229 -15.5845 17.9423 -5.48164 -14.6386 17.8755 -5.08629 -13.7728 18.0506 -4.52667 -14.3918 17.5179 -4.62921 -14.4708 16.5588 -4.72844 -13.5453 16.8963 -4.38939 -12.5043 16.7113 -5.18137 -12.4336 17.3367 -5.52813 -11.6578 17.861 -5.09541 -12.0291 18.7351 -4.72197 -11.1619 18.9894 -4.43964 -10.3012 18.5124 -5.24734 -10.0637 17.9748 -6.08457 -9.81781 17.5114 -6.33838 -10.0576 16.5731 -6.92908 -10.1424 15.7837 -7.28932 -10.7841 15.1079 -7.73375 -10.3466 14.2749 -6.9195 -9.70849 14.2136 -6.00936 -9.61275 13.8606 -5.10514 -9.99442 13.7461 -5.74621 -10.4437 13.1082 -5.74301 -11.2844 12.6527 -4.7558 -11.1957 12.745 -4.64641 -10.9471 13.7978 -5.15186 -11.5766 14.4118 -4.31326 -11.9893 14.6519 -5.13747 -12.1385 15.2478 -4.78688 -13.0588 15.3474 -4.53673 -13.955 14.9734 -3.9135 -14.2002 14.2446 -2.95308 -13.927 14.379 -1.98967 -13.7772 14.7668 -1.93373 -13.5548 15.7345 -0.854417 -13.4668 15.8371 --0.04808563 -13.906 15.9709 --0.150293 -14.829 16.1935 -0.747902 -15.3103 16.517 -0.168313 -14.9827 17.2821 --0.853329 -14.7993 17.2382 --1.49334 -15.1939 17.8202 --1.40807 -16.1634 18.0911 --2.17774 -15.853 17.4891 --1.61044 -15.5683 16.6913 --1.49388 -16.5236 16.4705 --1.56856 -17.5317 16.2759 --1.96747 -18.4769 16.0926 --1.23597 -19.0759 16.4865 --1.25095 -20.0519 16.4228 --0.460609 -19.7369 15.8707 --0.212572 -20.3149 15.0629 --0.997494 -19.7894 14.6618 --1.71278 -19.1639 14.4626 --1.96649 -18.8815 13.5788 --2.73364 -18.9626 12.9202 --3.70405 -19.0521 13.3274 --4.55143 -18.9073 12.8728 --4.31902 -18.4176 12.0317 --3.90402 -18.1546 11.2265 --2.97252 -17.6808 11.2193 --2.26266 -18.0985 11.6979 --1.48453 -18.7856 11.9061 --0.964144 -18.9424 12.7245 --0.415193 -18.1213 13.0718 -0.444879 -18.1274 12.506 -0.974169 -17.4012 12.0582 -0.974092 -17.5739 11.007 -1.84417 -17.9929 10.7105 -1.73225 -18.4558 9.89079 -1.47171 -19.4244 9.74956 -0.974402 -20.2209 9.33611 -0.384932 -20.8911 9.86883 --0.389727 -21.1677 10.4797 -0.01521957 -21.8945 10.9896 -0.05871707 -22.8632 11.345 -0.691047 -22.8057 12.1327 -1.08135 -23.0875 11.2858 -1.83637 -22.9028 10.6416 -1.48242 -22.7551 9.6827 -1.9636 -22.274 8.94491 -1.64352 -22.6525 8.04482 -1.61614 -23.325 7.2721 -0.707763 -23.7478 7.30919 --0.252318 -23.8926 7.35222 --1.01616 -24.2206 6.88791 --1.84438 -23.7502 7.08328 --1.87519 -23.5444 6.10386 --2.13448 -22.6512 6.4576 --1.66074 -21.8049 6.19198 --1.15654 -20.9285 6.44426 --0.718475 -20.1147 6.03695 -0.164708 -20.674 5.78579 --0.01589773 -20.0681 4.97102 -0.885024 -20.4885 4.7685 -0.09926327 -21.1905 4.84691 --0.808385 -21.0182 4.59495 --1.55568 -20.5635 4.18723 --2.18709 -21.3035 4.00798 --3.00055 -20.9676 3.64674 --3.64173 -20.5375 4.2391 --3.31896 -19.8914 4.86656 --2.85119 -20.7578 5.2288 --3.7707 -20.9565 5.39289 --3.54129 -21.611 6.11262 --3.97816 -20.9457 6.67117 --4.61667 -21.1458 6.03375 --5.25223 -20.6076 5.487 --5.94805 -21.2153 5.10035 --5.70048 -22.0811 5.67156 --6.33136 -22.1884 6.45026 --6.91692 -21.5898 5.91666 --7.08882 -20.721 5.48752 --8.10577 -20.9242 5.31144 --8.4604 -21.5184 4.53969 --8.96983 -22.1018 3.89692 --8.65451 -21.5178 3.14012 --9.12891 -22.0878 2.42662 --8.53697 -22.3703 1.75747 --7.92905 -21.9405 2.30111 --7.38358 -22.2354 1.46058 --7.21531 -23.2116 1.03767 --6.93468 -22.6684 0.2045471 --6.83464 -23.6305 -0.02034028 --6.34601 -24.4529 -0.1137839 --5.57126 -25.0974 -0.2584989 --5.76164 -24.7563 -1.2226 --4.82731 -24.6024 -1.53167 --4.07329 -23.9697 -1.66746 --4.4549 -23.4143 -0.9210209 --5.17098 -23.1646 -0.2840259 --4.72227 -23.1454 0.6649081 --4.89059 -23.8285 1.37573 --4.3018 -23.9364 2.23492 --3.73559 -23.9816 1.3695 --3.49921 -23.3683 2.11781 --3.2218 -22.5715 2.60663 --3.02093 -21.5526 2.62711 --3.27769 -21.1495 1.74452 --4.19353 -21.5198 1.80137 --4.98661 -21.3389 1.2447 --5.07125 -21.662 2.17646 --4.9736 -22.0679 3.13657 --4.69462 -21.168 3.57214 --5.4142 -20.4649 3.27682 --6.36537 -20.2916 3.5088 --6.52459 -21.1085 3.05845 --7.14308 -21.8327 2.96512 --6.74055 -22.7726 2.96186 --6.86088 -23.7463 3.01942 --7.68546 -24.3396 3.12521 --8.09746 -23.7225 3.78533 --9.05604 -23.7312 4.04863 --8.95118 -23.1503 4.82985 --8.10779 -22.7169 4.87095 --7.44445 -22.0167 4.83097 --7.00109 -21.9933 3.90778 --6.20854 -22.0169 4.48577 --5.33882 -22.4997 4.69913 --5.11932 -23.3828 4.47648 --5.30212 -24.1704 5.05825 --5.85597 -23.6783 5.70885 --5.46185 -23.5175 6.58709 --4.90568 -23.8177 7.39632 --3.91829 -23.6624 7.22205 --4.06289 -23.1849 6.3398 --4.50825 -23.8857 5.86248 --3.54578 -24.1423 6.19555 --3.07496 -24.3642 7.07094 --2.75904 -25.2549 7.13063 --1.90983 -24.7458 7.32603 --2.04389 -24.413 8.2905 --1.17183 -23.8594 8.16639 --1.09149 -24.292 9.09553 --1.09729 -25.1514 8.53163 --0.284908 -25.6728 8.23479 --0.859386 -26.1114 7.53383 --0.349544 -26.0197 6.60742 --0.152157 -26.3561 5.75123 -0.305957 -25.5013 5.44341 -0.639955 -24.6453 5.0958 -1.45373 -24.1497 5.34998 -1.64969 -25.0663 5.63504 -2.41328 -25.2337 6.32573 -2.55264 -26.158 6.60078 -2.05596 -26.8893 6.99865 -1.12335 -27.1869 7.23222 -0.23524 -27.2218 7.58881 --0.48757 -27.5351 8.20561 --0.006572685 -26.6311 8.53369 -0.716113 -26.635 9.18025 -0.77614 -27.1397 10.0469 -1.05652 -26.4782 10.7392 -0.656988 -25.9826 11.4098 --0.216678 -25.4904 11.557 --0.481458 -25.4373 12.4948 -0.03084727 -25.2949 13.2875 --0.573587 -25.9575 13.6867 --0.200951 -26.6732 14.2632 --0.733612 -27.5667 14.4088 --0.233464 -27.5595 15.2468 --1.1828 -27.4525 15.6123 --1.12796 -27.4415 16.5979 --0.502434 -27.7334 17.3217 --0.700554 -27.3487 18.2064 --1.00912 -26.6588 17.539 --0.987297 -26.1222 18.3746 --1.59682 -25.3207 18.0438 --1.62191 -25.0287 17.0786 --2.10594 -25.2279 16.2842 --1.60907 -24.6897 15.639 --0.876122 -24.1887 15.2298 --1.44249 -24.1263 14.4007 --0.56479 -23.7399 14.1555 -0.110963 -23.5695 14.8308 -1.06158 -23.272 14.5201 -1.4566 -24.1711 14.4872 -2.37447 -24.4431 14.1512 -2.63715 -23.891 14.9731 -3.46508 -23.3658 14.543 -2.96624 -22.7441 13.9468 -3.76553 -23.334 13.6281 -3.79808 -24.2525 13.2187 -3.52321 -24.0009 12.2259 -2.584 -23.6272 12.4786 -1.67907 -23.4555 12.6389 -1.1521 -23.494 13.4485 -1.11797 -24.3445 12.8297 -1.54844 -24.463 11.9369 -1.61891 -24.8841 11.0267 -2.53561 -25.2605 11.344 -2.78562 -25.5501 10.427 -3.76353 -25.6907 10.5259 -3.55617 -25.2277 9.58969 -3.36987 -24.8313 8.67574 -4.14012 -25.1806 8.07 -5.14181 -24.8987 7.87121 -5.9522 -25.4974 8.04003 -6.85831 -25.3212 8.53151 -6.86585 -26.2808 8.60469 -6.44395 -27.1857 8.3371 -6.33149 -27.9985 8.89513 -6.85272 -28.7764 9.26474 -6.62253 -28.1513 10.0319 -5.75778 -28.4818 9.90541 -5.38957 -27.8654 10.5222 -4.62468 -27.7613 9.78821 -3.94717 -27.963 9.12652 -3.93444 -26.9711 9.13797 -3.5934 -27.0736 8.20688 -3.42462 -26.7948 7.2389 -4.06156 -27.0662 6.50515 -3.28864 -27.1677 5.90157 -2.46353 -27.8413 6.17879 -1.93009 -27.5067 5.43119 -1.59997 -28.276 5.90894 -0.83552 -28.9152 6.26924 -1.24913 -29.5007 6.99391 -1.29642 -30.4602 7.08401 -1.49843 -30.114 7.99986 -2.30709 -29.6166 8.27328 -1.57615 -29.3501 8.9327 -1.61161 -28.7752 9.73419 -2.12376 -28.071 10.167 -1.63044 -28.0531 11.0027 -0.734307 -27.9152 10.6489 -0.807459 -28.3035 11.5567 -0.461584 -27.6263 12.2163 -1.35438 -27.8603 12.5701 -1.28963 -26.8496 12.3417 -2.01349 -27.1638 11.7205 -2.46607 -26.4398 12.1324 -1.93959 -25.8992 12.7972 -2.3566 -26.2365 13.6592 -3.33544 -26.2754 13.6219 -4.08726 -26.0701 14.2603 -4.20604 -26.9552 14.7261 -4.70396 -26.2083 15.3324 -5.65204 -26.0619 15.6366 -5.54673 -25.6003 16.5173 -5.54423 -24.614 16.6007 -5.83167 -24.7577 15.6306 -5.20853 -24.082 15.1549 -6.1222 -24.058 14.9134 -6.66397 -23.5562 14.1941 -6.68759 -23.04 15.116 -6.32235 -23.0095 16.0716 -6.13542 -22.0236 16.323 -6.78645 -22.0278 17.049 -6.33427 -22.6708 17.7244 -6.06887 -23.3432 18.4467 -5.32258 -23.4648 19.1422 -4.37887 -23.7634 19.4548 -3.8784 -24.5617 19.2538 -4.27229 -24.7232 20.1783 -3.42339 -24.3393 20.5526 -3.36913 -25.3153 20.3022 -2.87804 -25.5863 21.1708 -2.09713 -25.8004 21.7505 -2.43605 -26.3985 20.9227 -3.1334 -26.8931 20.4288 -4.10975 -26.6882 20.3058 -3.85087 -26.2267 19.4088 -2.90517 -26.5396 19.2663 -2.29152 -25.7341 19.1811 -2.92481 -24.9178 19.0206 -2.38267 -24.1762 19.4055 -2.94325 -23.7052 18.8028 -3.24194 -22.8151 18.4434 -3.82621 -22.7165 17.5647 -3.41857 -22.1278 16.8592 -2.54716 -21.846 16.4648 -2.09006 -22.536 15.859 -1.45522 -22.2497 16.5675 -1.68968 -23.1552 16.8379 -0.887876 -23.7107 16.6331 -0.399985 -22.9812 17.0319 --0.31213 -22.3248 16.8222 -0.163992 -22.7612 16.0343 -0.174185 -22.1584 15.2372 --0.810391 -21.8673 15.1964 --0.48581 -22.0679 14.3025 --1.3678 -22.4179 13.7687 --1.1562 -21.6924 13.147 --0.78409 -20.8726 13.575 -0.09470097 -21.3602 13.5353 -0.777126 -21.9583 13.7832 -0.44622 -22.7062 13.2566 --0.03000863 -23.3829 12.7188 --0.610865 -23.7343 12.0372 --1.55232 -24.1415 12.1249 --2.30107 -24.3469 11.5733 --2.523 -24.5548 12.5104 --2.58265 -24.3953 13.4867 --2.83629 -23.497 13.3208 --2.25993 -23.4314 14.1756 --2.13969 -22.7912 14.9809 --2.15603 -23.3361 15.8462 --2.79124 -23.2592 16.6183 --3.59935 -23.6207 17.0977 --3.89708 -23.5245 18.059 --3.3101 -22.747 17.9856 --2.44118 -22.3407 18.0574 --2.15803 -21.4529 18.0049 --1.90881 -21.0118 18.8369 --1.13707 -21.5799 18.9824 --0.484177 -21.4616 19.7388 -0.01251117 -21.727 20.5728 -0.161859 -22.6651 20.8715 --0.03410003 -23.6637 20.9497 -0.52687 -24.5226 21.0192 -0.532925 -25.442 21.5028 --0.472655 -25.446 21.4809 --1.37446 -25.7227 21.1811 --1.46507 -25.8269 22.1564 --1.2881 -24.8042 22.0565 --1.62893 -24.4157 21.1819 --1.85474 -25.0453 20.3475 --2.36318 -25.8979 20.1873 --3.16894 -25.2585 20.4277 --3.57156 -24.4207 20.4528 --4.54503 -24.4209 20.2405 --5.52895 -24.3369 20.3074 --6.37144 -24.9365 19.9056 --6.9838 -24.5353 19.2033 --7.24008 -23.5232 19.2774 --7.07351 -22.6728 18.7672 --8.02285 -22.4234 18.8033 --8.23905 -23.3358 19.0896 --9.14556 -23.6939 19.0285 --8.73742 -24.5376 18.6243 --9.51019 -25.2223 18.718 --9.70246 -26.1939 18.6072 --10.708 -26.3182 18.7596 --11.6716 -26.4342 18.3661 --12.4937 -27.081 18.4881 --11.9714 -27.8286 18.9425 --11.5439 -28.6414 19.2627 --11.4074 -29.1572 20.089 --10.4892 -29.3092 20.3638 --10.5159 -29.0347 19.4368 --10.5257 -30.02 19.3037 --10.6489 -29.6384 18.3807 --11.0138 -28.9419 17.7084 --10.1331 -28.7683 18.3149 --9.3416 -28.5523 17.6763 --9.6858 -28.0625 16.9398 --9.24671 -27.7551 16.14 --9.54019 -27.8586 15.2271 --10.1879 -27.2647 15.7918 --10.0849 -26.8799 16.7249 --9.31915 -26.5037 16.2415 --8.97102 -26.6635 15.2804 --9.14834 -26.2854 14.3889 --8.23188 -26.3753 14.4552 --7.84262 -27.2627 14.7027 --8.06001 -27.8947 14.0239 --7.45887 -28.5814 14.3882 --7.00771 -28.6853 13.5042 --6.53022 -28.1486 12.8046 --5.62054 -28.2274 13.3704 --5.06215 -27.7064 12.6767 --5.81477 -26.9588 12.6801 --5.14186 -26.7293 11.8991 --5.03935 -26.3616 12.8136 --4.9154 -26.3598 13.7381 --4.08197 -26.0099 14.2226 --3.46725 -25.4384 14.8404 --4.27884 -24.9136 14.7485 --5.10321 -24.8342 15.27 --4.42001 -24.4131 15.8104 --4.79508 -24.4356 16.7017 --5.53575 -23.7539 17.033 --5.7501 -23.6396 18.0262 --5.94048 -22.6733 17.98 --6.52284 -22.9874 17.2244 --6.44533 -22.2642 16.5577 --7.15121 -21.8054 16.0598 --6.72604 -20.9542 16.5032 --7.46794 -20.5757 15.9841 --7.19369 -19.8468 16.5603 --7.88099 -20.1815 17.2086 --7.60257 -19.6976 17.9871 --6.74804 -19.4884 18.4008 --6.03555 -19.7087 18.9722 --5.38873 -19.1204 19.3274 --5.78765 -18.318 18.8767 --5.06561 -17.8807 19.4545 --4.25904 -17.2328 19.2205 --3.92603 -16.5096 19.8651 --3.1054 -15.8943 19.6587 --2.64585 -16.6987 20.12 --3.28847 -16.8075 20.826 --3.7815 -17.6139 21.1534 --4.44437 -17.1303 20.6506 --5.13194 -16.4811 21.0998 --5.70077 -16.4709 20.3017 --6.51383 -15.8338 20.1565 --7.46278 -15.5791 20.0643 --7.27834 -15.6984 19.0724 --6.78736 -16.4565 18.6168 --6.44325 -15.6733 18.1997 --5.93119 -14.8477 18.4148 --5.39244 -13.9372 18.3976 --5.71618 -13.5547 19.2177 --5.50961 -12.5173 19.1616 --5.25301 -12.0544 18.3319 --4.53676 -11.6754 17.8329 --4.85151 -11.9309 16.9261 --5.03605 -12.6697 16.2686 --5.87721 -13.2378 16.0872 --6.41311 -13.2366 16.8715 --7.23485 -12.6469 17.2036 --7.42276 -13.2718 17.858 --7.8791 -14.2312 17.8216 --8.79398 -13.8059 17.6695 --9.30439 -14.4913 17.084 --9.09481 -13.635 16.5333 --9.72135 -13.9192 15.7891 --10.4781 -13.3417 15.5439 --10.6267 -13.9545 16.2763 --11.5079 -14.2793 16.7263 --11.1142 -14.6404 17.5589 --10.528 -14.7966 18.3273 --9.70582 -15.2743 18.5442 --10.1866 -16.2123 18.4838 --10.165 -17.0995 19.0494 --11.0962 -17.4082 19.3316 --10.4385 -18.0636 19.2244 --11.298 -18.6121 19.2929 --11.2919 -18.3803 20.3298 --10.6828 -18.4118 21.1192 --10.7422 -17.4101 21.0978 --11.2026 -17.4099 21.9795 --12.1396 -17.1143 21.7081 --12.4634 -16.5833 22.473 --12.5368 -15.5895 22.6296 --11.5426 -15.7873 22.5737 --11.8052 -15.9041 21.6364 --11.2329 -16.1212 20.8557 --10.7455 -16.132 20.041 --11.6815 -16.2169 19.7123 --12.0337 -16.1453 18.7399 --12.6742 -16.5683 18.1314 --12.0149 -16.8951 17.393 --12.438 -16.3624 16.7644 --11.5579 -16.6103 16.3077 --10.6908 -16.2303 16.5427 --10.0058 -15.6926 16.8669 --9.19448 -15.968 16.2911 --9.44073 -15.7699 15.3374 --9.67662 -16.6259 14.8305 --10.3851 -16.3487 14.2622 --10.8591 -16.4952 13.3854 --11.5681 -17.2469 13.6592 --11.9074 -18.1433 13.8545 --11.8994 -18.381 12.9376 --11.4135 -18.4116 12.1058 --10.8809 -17.9966 12.81 --10.2183 -18.6004 13.3459 --9.86835 -19.1208 14.1503 --8.87507 -19.144 13.9304 --8.05983 -18.578 13.9249 --8.09784 -17.7121 14.4711 --8.60621 -16.807 14.6001 --8.4019 -17.1634 15.4354 --7.62568 -16.4589 15.5323 --7.66705 -15.8741 16.3795 --7.60255 -16.1253 17.365 --7.76913 -17.1362 17.3297 --7.54774 -17.6674 18.131 --7.98511 -17.1014 18.8467 --7.28034 -17.1813 19.5231 --7.96595 -17.9258 19.5959 --8.26694 -17.7012 20.5269 --8.05197 -18.1396 21.4358 --7.30349 -17.5781 21.1136 --7.28509 -17.449 22.091 --7.58323 -16.9566 22.892 --7.5624 -16.3028 22.0871 --7.07354 -15.7103 22.6975 --7.76889 -15.4759 23.4416 --8.2801 -15.6595 24.3045 --8.19737 -16.0739 25.2486 --8.04954 -17.0596 25.3942 --8.51606 -17.8368 25.7287 --8.62742 -18.4899 26.5581 --9.38812 -18.2545 27.1518 --8.75255 -18.8434 27.599 --8.66947 -19.7066 27.1025 --8.35385 -20.7039 27.2569 --8.5254 -20.6776 26.3212 --9.16916 -21.3531 26.0486 --9.68347 -20.5781 25.6684 --9.93035 -20.9536 24.7293 --9.31292 -21.4752 24.0775 --9.11485 -20.781 23.3248 --8.65679 -20.2238 24.0518 --7.66083 -20.016 23.9571 --7.91193 -19.0385 23.8127 --7.6372 -18.5029 24.5857 --8.27473 -19.0409 25.1389 --7.68575 -19.7244 25.6739 --6.68931 -19.6899 25.4424 --6.8236 -20.6117 25.9194 --5.86874 -20.1621 26.0383 --5.47412 -20.5625 26.8344 --4.71573 -20.7621 26.1404 --4.56754 -19.7668 26.3823 --3.98006 -20.2297 27.0652 --3.92964 -19.2061 26.9898 --4.89529 -18.9113 27.0637 --5.10632 -17.9097 27.1824 --5.5715 -17.2045 26.6137 --4.84944 -16.7634 26.1001 --3.94242 -16.6438 25.7508 --3.14103 -16.4021 25.2192 --3.35132 -15.7486 25.9304 --2.76775 -15.3024 25.2748 --2.17604 -14.5139 25.1945 --1.70435 -13.895 24.5228 --1.26579 -14.5957 23.966 --0.48509 -14.7577 23.431 --0.272772 -15.4431 24.1348 -0.103813 -15.5876 25.0554 --0.369081 -14.7419 25.2415 --1.07511 -14.5062 25.8214 --1.08398 -15.5327 26.0883 --2.05371 -15.324 26.3184 --2.45094 -15.1741 27.2699 --2.61954 -15.0977 28.2162 --2.97413 -15.4522 29.1344 --3.06894 -15.9939 29.931 --2.61721 -16.776 29.5453 --3.23666 -16.4799 28.8108 --2.73721 -16.3844 27.944 --3.59764 -15.9838 27.7563 --3.83091 -15.3349 26.9642 --3.68725 -14.3879 26.6733 --3.57378 -13.4284 26.3879 --3.74693 -12.4219 26.273 --3.99801 -12.4045 25.2997 --4.73538 -13.138 25.0926 --5.04249 -13.6616 25.9451 --5.08535 -14.4448 26.5524 --5.75517 -14.0775 27.0102 --5.59186 -13.617 27.8681 --5.20866 -14.6125 27.9267 --6.11328 -14.9814 28.073 --6.39469 -14.2661 28.7306 --7.0818 -13.5561 28.4887 --6.44385 -13.2595 27.8282 --7.42289 -13.2061 27.5456 --7.94154 -14.0528 27.4468 --7.64038 -13.9516 26.5447 --8.18159 -14.0816 25.6834 --8.63178 -14.5505 24.9002 --9.43736 -14.7685 24.396 --9.76875 -15.5633 23.9243 --10.1182 -16.3703 23.4132 --10.6146 -17.2777 23.4551 --11.2882 -17.9909 23.3277 --11.995 -18.2389 22.6706 --11.4503 -19.0615 22.5932 --11.232 -19.647 23.3482 --11.7662 -20.1125 22.6946 --10.9726 -20.7058 22.2877 --10.5666 -20.7442 21.365 --11.4259 -20.5239 21.4039 --11.9979 -19.6795 21.652 --12.7592 -18.9781 21.6011 --13.2415 -19.7656 21.3758 --13.1434 -19.2594 20.4534 --12.1236 -19.2168 20.44 --11.8405 -19.8443 19.7302 --12.5574 -20.0584 19.0178 --13.2557 -20.7334 19.3396 --14.2063 -20.8814 19.2499 --14.6876 -20.0991 19.6854 --14.2323 -20.0109 20.5348 --14.689 -19.8672 21.4413 --14.309 -19.1562 22.0289 --14.4431 -18.5881 22.9321 --14.3278 -19.5094 23.3333 --14.1228 -19.3539 24.3298 --14.5235 -20.0491 25.0076 --14.3519 -19.1686 25.3429 --14.2934 -19.5688 26.2989 --15.2791 -19.6515 26.4714 --15.2584 -19.3511 27.4474 --15.5372 -18.4223 27.1582 --15.513 -17.4517 27.2419 --14.9016 -16.7657 27.5097 --14.176 -16.3833 28.0416 --13.8883 -16.2869 28.8918 --14.6883 -16.8679 28.8448 --15.1372 -17.7551 29.122 --15.8524 -17.2092 28.5187 --16.3952 -16.5583 27.9363 --16.5391 -16.6507 26.9058 --16.7358 -15.7097 26.6077 --16.1617 -15.961 25.8889 --15.6037 -15.2783 26.2909 --15.3217 -14.9598 27.2333 --14.8587 -14.9614 28.1458 --15.0774 -14.1763 28.7593 --15.2979 -13.2778 29.0163 --16.0244 -12.7038 29.3932 --16.9587 -12.9738 28.9447 --16.7835 -12.0703 28.6068 --17.4411 -11.9027 29.4084 --17.8886 -11.5403 28.6411 --17.3513 -10.8472 28.2815 --16.8358 -10.4771 27.5794 --16.7526 -9.47209 27.6357 --16.6165 -8.46407 27.6533 --17.1518 -7.5669 27.811 --17.1646 -6.70497 27.3267 --16.4303 -6.02934 27.308 --16.4266 -6.54797 26.4411 --16.0054 -6.89585 25.6954 --15.0374 -6.84129 25.4815 --15.0911 -6.06164 26.0504 --14.4521 -5.40231 25.703 --13.9652 -4.55283 25.2846 --14.9797 -4.31418 25.4686 --14.9092 -4.07382 24.5592 --14.7151 -3.21017 24.9593 --14.5621 -2.4174 25.5106 --14.973 -1.89718 26.3119 --15.9683 -1.71531 26.3502 --16.9596 -1.47679 26.1897 --16.7071 -0.5897181 25.8218 --16.0002 -0.4847961 25.1537 --16.6024 -1.28446 24.9286 --17.0393 -1.74433 24.1344 --17.0457 -2.69663 23.863 --17.1312 -3.58911 24.3428 --16.6889 -4.00914 23.5284 --15.8246 -3.46588 23.6833 --15.67 -3.50121 22.7003 --16.427 -2.95036 22.3833 --17.0308 -3.49368 21.8502 --17.7311 -2.89337 21.4696 --18.737 -2.61047 21.2764 --18.275 -2.79591 20.3799 --18.8206 -3.64982 20.5265 --19.6051 -3.75862 19.8246 --20.3738 -3.61352 19.2042 --20.6824 -2.66151 19.3487 --21.4669 -3.03126 19.8227 --22.0037 -3.58308 20.534 --21.3179 -4.28817 20.583 --20.4879 -4.59355 21.0812 --20.6328 -4.30987 22.0609 --20.6024 -3.90417 22.9094 --21.2951 -4.02918 23.5881 --21.584 -4.67228 24.3601 --21.3234 -4.40695 25.2496 --20.375 -4.69147 25.1209 --19.7256 -5.4119 25.037 --19.1675 -5.1292 24.2648 --19.7328 -4.3966 23.9174 --19.7064 -4.95229 23.097 --19.7359 -5.09788 22.1259 --19.391 -4.75572 21.2171 --18.8103 -5.5442 21.2532 --18.4147 -6.30364 20.7949 --18.8577 -7.01715 20.2805 --18.5467 -7.50618 19.5048 --17.9568 -7.65583 20.2486 --17.487 -8.54174 20.4205 --16.7588 -8.98013 19.8326 --16.5758 -8.00815 19.5956 --16.2571 -7.0243 19.6966 --16.0143 -6.31483 18.9925 --15.2344 -6.00696 18.3795 --14.4323 -6.05816 17.8213 --15.2716 -6.30961 17.2729 --15.9724 -6.95308 17.2688 --16.8955 -6.59841 17.1697 --17.7682 -7.30675 17.2205 --18.5367 -7.49246 17.8403 --18.2989 -8.34145 17.3868 --17.337 -8.57548 17.1086 --16.5474 -8.93688 16.7022 --16.6185 -9.15321 17.662 --16.5483 -10.0871 17.2301 --17.1672 -10.7683 17.6011 --16.3082 -11.1802 17.7183 --15.9479 -11.6197 16.8738 --15.1189 -11.0084 17.0329 --14.7565 -11.9251 16.7229 --13.7592 -12.1883 16.905 --14.2061 -13.0513 16.5453 --14.9642 -13.0271 17.0654 --15.2854 -13.5587 16.3513 --15.8904 -14.0551 16.9848 --16.0984 -14.8679 16.4998 --16.8958 -15.3377 16.8462 --17.4431 -14.6573 17.3816 --17.8947 -13.835 17.1725 --18.8192 -13.9604 16.7034 --19.613 -13.5918 16.3105 --20.3084 -13.6606 16.9341 --20.2769 -14.6266 16.6566 --21.2026 -14.9576 16.8346 --21.3421 -15.259 15.9106 --21.8675 -14.5042 15.4322 --21.2252 -14.3667 14.6204 --20.2483 -14.3586 14.2852 --20.1064 -13.3779 14.3925 --20.1835 -13.0456 15.2669 --20.515 -12.3431 15.9907 --20.2812 -11.5879 15.462 --21.2773 -11.3453 15.0964 --21.7985 -10.6008 15.445 --21.4939 -10.7128 16.3995 --20.692 -10.2363 16.9441 --20.654 -9.77944 17.8815 --21.5376 -10.1128 18.1064 --22.0979 -10.9348 18.1857 --22.6792 -11.6444 18.6224 --22.5154 -12.2933 19.4096 --22.5723 -11.7236 20.2381 --23.2694 -12.1977 20.8684 --22.4455 -12.7398 20.9281 --23.1573 -13.1984 20.4309 --23.3559 -13.9609 19.7631 --23.2379 -13.2547 19.1031 --23.4759 -13.8726 18.3867 --24.4327 -13.8269 18.656 --25.4578 -13.6325 18.8294 --25.5707 -13.6451 19.8314 --24.9504 -12.9648 20.2063 --25.1186 -12.0285 20.4371 --25.9551 -11.5178 20.3335 --25.876 -10.9292 21.0863 --25.2456 -10.4434 21.6051 --24.9783 -11.4033 21.5771 --24.4422 -12.192 21.7103 --23.6387 -11.5575 21.7145 --23.4415 -10.8955 20.9646 --23.0785 -10.461 21.8559 --23.1605 -9.87577 22.6797 --23.0962 -10.4397 23.4798 --22.6508 -11.1436 22.9126 --21.876 -11.4645 23.4086 --21.7159 -11.6546 24.3664 --21.2289 -12.3501 24.8992 --20.9433 -11.468 25.3777 --21.4905 -10.7767 25.8702 --21.303 -10.5342 26.7716 --20.433 -10.9788 26.8105 --20.1955 -10.2023 26.1829 --19.4408 -10.3201 26.8463 --19.0637 -9.44911 27.1705 --19.5797 -8.90732 26.4761 --20.497 -8.6222 26.6891 --20.7885 -7.82599 26.2452 --21.4229 -7.92819 25.425 --21.7291 -7.05132 25.0931 --22.4997 -7.40124 25.683 --22.6616 -7.59947 24.7542 --22.5917 -7.12027 23.9675 --22.4931 -7.4293 22.9852 --23.2204 -7.22561 22.3092 --22.7929 -6.70239 21.5699 --22.7681 -6.3387 20.6226 --23.4158 -6.76184 19.9514 --23.3657 -5.80011 19.8908 --23.8214 -5.03201 19.5487 --24.2249 -5.57196 18.8657 --24.8174 -5.87683 19.675 --25.5617 -5.95881 20.2926 --24.9291 -5.93948 21.0136 --24.0678 -5.71726 21.4522 --23.7052 -5.66963 22.3666 --23.071 -5.13882 21.9123 --22.9869 -5.02625 22.9209 --22.3019 -5.75401 22.8445 --21.5147 -6.27022 23.0202 --20.8394 -6.72651 23.6688 --20.303 -7.46143 24.0319 --19.3662 -7.30051 24.4012 --19.4187 -7.23002 25.3772 --18.6602 -7.79517 25.0335 --18.1273 -8.58633 25.0186 --17.3517 -8.9683 24.5408 --17.0837 -9.64125 23.7853 --16.1265 -9.96092 24.0671 --15.3586 -9.4639 23.7846 --15.624 -9.09088 24.6663 --15.8706 -8.26117 24.1895 --16.2806 -7.55833 24.6397 --16.2503 -7.04426 23.8273 --16.1328 -6.62698 22.8536 --16.8318 -6.23575 22.2791 --16.8299 -5.34595 21.8877 --15.9808 -4.87865 21.863 --15.4175 -5.65394 22.0081 --15.0505 -6.44001 22.4856 --14.84 -5.72865 23.0758 --13.8677 -6.15882 23.0146 --13.1397 -5.98502 22.282 --13.0941 -5.12391 21.793 --13.5292 -5.67529 21.044 --13.7913 -6.60061 21.0412 --13.6184 -7.23404 20.2868 --13.1319 -7.88142 20.9542 --12.3106 -7.98622 21.4035 --12.1476 -7.80767 22.3451 --12.3106 -8.33743 23.1602 --11.3976 -8.19743 23.4937 --10.6271 -7.77336 23.0571 --11.2756 -6.9686 22.9895 --12.3022 -6.74315 22.9404 --12.8889 -7.44288 23.2993 --12.1911 -6.94348 23.9019 --11.522 -7.4256 24.4598 --10.8649 -7.58938 25.1334 --10.8823 -8.45499 24.7193 --9.92946 -8.64666 24.8669 --10.0608 -9.18774 25.7178 --9.26556 -9.6382 25.3365 --8.475 -9.34272 25.8805 --8.87636 -8.43431 25.9445 --8.54313 -8.44303 25.0122 --8.68253 -7.54128 25.3381 --8.5132 -7.146 24.3579 --9.35516 -6.59228 24.4788 --8.84671 -6.39116 23.6097 --7.99895 -6.35855 23.0846 --7.88448 -6.88183 22.19 --6.89793 -6.75182 21.8784 --6.26864 -6.99816 22.6544 --6.68149 -7.77815 22.9729 --7.3633 -8.06454 23.6666 --7.97337 -7.39204 23.2191 --8.63881 -7.92766 23.661 --8.99322 -8.76848 24.095 --9.76219 -9.4128 24.0899 --9.72335 -10.2925 23.6721 --10.5807 -10.7911 23.7854 --10.9255 -10.7031 24.7423 --10.5605 -10.4276 25.6299 --10.6524 -10.427 26.6021 --10.7348 -11.4241 26.3535 --11.1754 -12.3096 26.5236 --11.3409 -12.2899 25.4973 --11.0069 -13.0497 24.8685 --9.99027 -13.0507 25.0812 --9.43625 -12.2813 24.7316 --8.64563 -12.4617 25.2939 --8.55912 -13.1647 24.568 --8.56346 -13.3295 23.5321 --8.07098 -13.5159 22.661 --7.75684 -12.5524 22.8464 --7.78074 -11.5666 22.7628 --8.6118 -11.2963 22.3509 --7.96638 -10.4891 22.3557 --8.72854 -10.157 22.8887 --9.58592 -9.99251 22.368 --9.54366 -9.85945 21.3744 --8.62648 -9.41592 21.0322 --8.72938 -10.3802 21.3882 --7.84309 -10.6841 21.1092 --7.89715 -10.112 20.3013 --7.01173 -9.67758 20.638 --6.25085 -9.31552 21.1516 --6.77076 -8.44659 21.2927 --6.58973 -8.54534 20.3003 --6.52735 -7.98891 19.4617 --6.77199 -7.62752 18.5687 --6.95144 -7.00528 19.3177 --6.69129 -6.03699 19.4183 --5.9621 -5.98704 20.2022 --5.25744 -5.3858 19.6458 --5.87893 -5.20311 18.8712 --6.47162 -4.47113 18.5365 --6.88199 -3.91654 17.8393 --7.23761 -4.80785 17.5495 --8.12624 -4.51024 17.9324 --9.07345 -4.75816 18.1272 --9.66788 -5.51897 17.7675 --10.5639 -5.08309 17.5697 --10.0731 -4.76253 18.4181 --10.1913 -4.7029 19.4439 --10.6915 -5.51886 19.416 --10.0917 -6.15035 19.8272 --9.50178 -6.88919 20.1233 --8.52426 -7.14324 19.7996 --8.45161 -6.97396 18.7867 --8.81078 -7.07562 17.8277 --8.38704 -7.76464 17.2272 --8.80422 -7.62946 16.3327 --8.39979 -7.93653 15.4825 --8.05114 -8.82905 15.4812 --8.28114 -9.75574 15.1497 --8.97959 -9.36762 14.5247 --9.89542 -9.34574 14.871 --9.73039 -8.91341 15.7845 --10.3752 -8.87255 16.5613 --10.3599 -7.86416 16.3597 --11.3265 -7.84972 15.8942 --12.3186 -7.72608 16.2106 --12.9499 -6.92321 16.2028 --12.7351 -7.15484 17.186 --12.8097 -7.89174 17.9096 --12.7746 -7.91037 18.9275 --13.5501 -8.56062 18.8628 --14.3495 -8.80163 19.2871 --14.9009 -9.14188 20.0401 --14.5734 -9.85185 20.7145 --13.8939 -10.048 20.0459 --13.3633 -10.4018 19.1655 --12.4734 -10.7407 18.7963 --12.0398 -11.6115 18.8743 --12.4961 -11.6901 19.7345 --13.1879 -12.2574 20.2301 --13.9948 -12.1687 19.8259 --14.539 -12.1786 20.6512 --15.2155 -12.105 21.3049 --14.4407 -11.4568 21.5728 --14.9724 -10.6056 21.3467 --15.055 -10.6173 22.3641 --14.9821 -11.4167 22.8041 --15.94 -11.372 23.1827 --15.974 -12.2738 22.7926 --16.2737 -13.1435 23.1906 --17.1505 -13.0583 22.8491 --17.023 -14.018 22.7491 --16.9612 -14.9577 22.3334 --16.6308 -15.6678 22.8782 --16.543 -15.4906 23.8701 --15.6579 -15.2354 23.6288 --15.3509 -14.233 23.7797 --14.5266 -13.8087 24.1113 --13.619 -13.6441 23.6613 --13.4555 -12.7003 23.7173 --14.0966 -11.9588 23.7972 --14.4793 -12.2022 24.6443 --15.4839 -12.3055 24.9095 --15.8294 -11.3123 24.9249 --15.4906 -10.4806 25.4167 --14.7888 -9.90048 25.1738 --14.8462 -10.4824 24.3447 --13.8945 -10.2966 24.6139 --13.3354 -10.6145 25.4171 --13.5112 -9.60895 25.2843 --12.6915 -9.31112 24.8737 --12.0937 -9.68026 25.633 --12.1601 -10.2951 26.3733 --11.8913 -10.5554 27.3399 --12.6401 -11.2411 27.111 --12.7128 -11.8584 26.3429 --13.0572 -12.6683 25.8101 --12.7667 -13.07 26.7037 --13.7584 -13.1668 26.9926 --13.3018 -13.2807 27.85 --13.7195 -12.7147 28.4569 --14.1759 -12.2872 29.2316 --13.6923 -11.4739 28.8769 --14.4353 -11.3904 28.1861 --14.6913 -10.4763 27.9851 --13.9752 -9.90171 28.2723 --12.9442 -9.9411 28.1352 --12.776 -9.98031 29.0935 --12.7506 -10.1391 30.0842 --12.592 -10.8268 30.7909 --12.4352 -10.5791 31.729 --12.706 -9.72422 31.2908 --12.4446 -8.84752 31.7444 --12.4602 -7.89314 31.4568 --11.8107 -7.82755 30.6483 --11.4676 -6.85624 30.7978 --11.2739 -6.17709 30.1011 --10.3384 -6.47646 29.9639 --10.8872 -7.25832 29.5934 --10.7392 -7.92567 30.3007 --10.9245 -8.52177 29.5084 --10.4337 -8.11911 28.7592 --10.5782 -8.1771 27.7933 --11.3223 -8.11876 27.1622 --11.1668 -7.47903 26.4067 --11.8484 -6.97418 25.9909 --12.7121 -6.95536 26.4379 --12.2262 -6.11749 26.6943 --12.7724 -5.32829 27.0418 --13.0548 -4.65336 26.3032 --13.1012 -4.18886 25.3584 --12.4986 -4.75048 24.8162 --11.7017 -4.53946 24.2716 --12.0264 -3.64389 24.055 --12.0688 -3.92831 23.0334 --12.0435 -3.14987 22.4682 --11.3999 -2.6444 23.0745 --11.4227 -2.59358 24.0787 --11.3753 -2.4753 25.0866 --12.2667 -2.06435 24.8185 --12.5848 -1.81631 23.8717 --12.0096 -1.68228 23.1234 --11.9091 -1.86169 22.1114 --11.0285 -2.25799 22.1598 --10.559 -1.57914 21.5817 --10.8128 -2.06642 20.7531 --10.4803 -3.02095 20.5875 --10.401 -3.59043 19.7656 --11.1343 -4.26348 20.0563 --12.0449 -4.4754 20.3364 --11.8838 -3.45458 20.6074 --12.4225 -2.91007 21.2617 --13.019 -2.74261 22.0016 --13.1923 -3.26322 22.7933 --14.2001 -3.46362 22.7229 --14.4232 -2.94191 21.9151 --14.9467 -3.18348 21.0548 --14.8441 -4.09531 20.7972 --15.5072 -3.69947 20.1486 --15.7368 -4.23401 19.3423 --16.1448 -4.05363 18.4323 --15.8052 -4.80459 17.8201 --16.3903 -5.46796 17.4357 --17.2901 -5.38252 17.1133 --18.0764 -5.23962 17.7126 --18.6074 -6.03023 17.9997 --19.2671 -6.6645 18.0932 --19.9199 -7.38276 17.883 --20.2001 -7.98733 18.6157 --19.8692 -8.67504 18.0391 --19.5243 -8.7733 19.0198 --20.3166 -9.23116 19.4277 --20.0842 -10.2228 19.5742 --19.4385 -10.2009 18.8354 --19.3343 -10.2716 17.8946 --19.1319 -11.0613 17.2941 --18.4564 -11.164 16.5692 --17.4024 -11.1156 16.6734 --17.3879 -11.131 15.6775 --17.9397 -10.4549 15.2394 --17.8559 -10.5041 14.2974 --17.9709 -11.3806 13.9071 --17.3818 -11.961 13.2727 --16.5816 -12.5189 13.7007 --15.7899 -12.0165 14.0791 --14.8625 -12.0951 13.8824 --14.8263 -11.153 13.702 --15.4132 -10.6632 12.9975 --15.9967 -11.3467 12.5275 --16.2252 -11.0667 11.5492 --15.4034 -10.4851 11.2336 --15.7317 -9.8602 10.4954 --16.3598 -9.79076 9.69623 --16.6558 -9.47758 8.86158 --16.9034 -8.51422 9.16669 --17.1514 -8.18166 10.0722 --17.9136 -7.65713 9.7389 --18.4221 -7.54334 8.89693 --18.9739 -7.35429 8.04365 --19.5353 -7.78264 7.34318 --18.5828 -7.98184 7.05121 --17.5422 -8.01225 6.88422 --17.4067 -7.04716 6.9567 --17.7364 -6.22406 6.40823 --17.6647 -7.15582 5.95328 --18.0995 -7.3024 5.15454 --19.123 -7.40957 5.258 --19.3571 -8.4383 5.1358 --18.4206 -8.69245 5.04938 --18.8868 -9.18479 4.36119 --19.5662 -9.84982 4.68354 --18.928 -9.86664 5.36154 --18.1402 -10.3628 5.82505 --17.8677 -10.9856 6.57123 --17.2168 -11.2934 7.26523 --17.5769 -10.6648 7.99151 --18.2202 -10.5203 8.62465 --18.8863 -10.9446 7.97711 --18.6643 -11.6209 8.69037 --17.6858 -11.5833 9.06897 --18.169 -12.3931 9.43196 --17.2372 -12.8759 9.35416 --16.3767 -12.327 9.34308 --15.8093 -12.878 9.89257 --15.7391 -13.695 9.41949 --16.2584 -14.5249 9.02677 --16.4353 -13.7727 8.36688 --16.708 -13.2385 7.56292 --15.9808 -12.6088 7.33496 --14.93 -12.4963 7.4124 --14.0421 -12.7034 7.09583 --13.4657 -12.8725 7.81163 --13.2073 -13.4659 7.03725 --13.6635 -13.6677 6.10394 --14.5061 -14.1862 5.85012 --14.0589 -13.7359 5.13811 --14.3586 -13.5461 4.20289 --13.7307 -14.0883 3.65636 --14.2577 -13.3186 3.12609 --15.0485 -12.8493 2.95356 --14.815 -11.8899 3.16312 --15.5913 -11.3731 3.30834 --16.284 -10.6567 3.01516 --16.4799 -10.0128 3.72987 --17.4047 -10.3474 3.60083 --17.7145 -11.3193 3.40233 --17.8889 -11.2387 2.38898 --18.8365 -10.9893 2.35673 --19.2202 -10.0996 2.55681 --19.4736 -9.87045 3.48042 --19.5157 -8.9874 2.92432 --19.3594 -8.35047 3.72188 --18.479 -7.74866 3.74324 --18.0082 -7.04627 3.14702 --18.1096 -6.77018 4.10902 --18.4375 -5.89883 4.39956 --17.6916 -5.85959 3.76617 --16.8817 -6.07979 3.30263 --15.8755 -6.31547 3.34363 --15.3912 -5.6536 3.87336 --15.7007 -5.58853 4.81143 --16.0415 -6.30549 5.55861 --15.9028 -7.01093 6.18353 --15.2602 -7.67732 5.79662 --15.0215 -7.64629 4.79729 --14.8575 -7.63943 3.80743 --14.595 -8.07339 2.9713 --15.0289 -7.20545 2.80891 --15.5401 -7.64142 2.01924 --15.8021 -8.05141 1.16597 --14.953 -8.50671 1.52955 --15.6337 -8.84338 2.26251 --15.5121 -9.72314 2.86245 --14.924 -10.1041 2.13461 --15.6794 -10.7311 2.02913 --15.23 -11.6146 2.0006 --16.1379 -11.8946 2.00282 --16.7927 -12.3432 2.66807 --17.0449 -13.0291 2.02622 --17.262 -13.3969 1.08434 --17.7444 -13.7664 1.84922 --18.5771 -14.2984 1.54221 --19.2692 -13.788 2.00877 --18.8916 -14.1964 2.80971 --19.2573 -13.3565 3.25119 --18.8947 -12.5911 2.87434 --19.0372 -12.7262 1.92061 --19.078 -12.4863 0.9606911 --19.1666 -12.8393 0.01094332 --19.9425 -13.4201 0.02750622 --20.2017 -12.9685 -0.7489729 --20.5391 -12.0617 -1.12257 --19.5228 -12.2508 -1.02169 --18.878 -11.5984 -0.7495329 --18.4902 -11.0235 -0.1191279 --17.5753 -10.5778 -0.4269879 --16.6481 -10.484 -0.08099628 --15.9208 -11.115 -0.1107389 --14.9639 -11.0593 0.2473411 --15.2254 -10.352 0.9017971 --15.0128 -9.4141 0.5678031 --15.2243 -8.91337 -0.2213079 --14.4357 -8.41789 0.05288872 --14.9062 -7.61987 0.3556751 --15.3704 -6.75526 0.5436391 --16.1359 -6.4294 1.02381 --16.2401 -5.67312 1.58794 --16.8932 -6.14203 2.09978 --16.8832 -7.14329 2.07646 --17.0415 -8.13897 1.9131 --16.727 -8.93318 1.37605 --16.2795 -9.00624 0.4360171 --17.261 -8.83958 0.2443261 --17.9771 -8.35304 -0.2831419 --17.6254 -7.4618 -0.5650039 --17.058 -6.62278 -0.8506389 --17.2646 -5.65965 -0.6844559 --17.9705 -6.1158 -1.24358 --18.5333 -6.44615 -1.97525 --17.8681 -6.49678 -2.74695 --17.802 -6.795 -3.70499 --18.6053 -6.25349 -3.42826 --18.6125 -5.24346 -3.27733 --18.066 -4.79734 -4.01595 --18.8342 -4.17637 -3.85408 --18.9706 -4.51385 -4.79125 --19.3243 -5.21392 -5.4699 --19.8725 -5.99635 -5.39059 --19.1327 -6.65718 -5.3248 --18.3803 -7.34925 -5.48122 --18.3687 -8.37562 -5.30182 --17.5574 -8.11834 -5.78981 --17.2588 -7.27937 -6.20958 --18.0258 -6.83771 -6.68384 --18.0607 -5.93849 -6.21315 --17.1578 -6.29659 -6.45402 --17.7706 -5.60213 -6.99269 --17.6282 -5.12089 -7.88915 --16.6785 -5.10921 -7.94746 --16.2191 -5.84324 -7.60147 --15.6737 -5.69921 -8.49004 --14.9898 -5.07629 -8.69215 --14.2561 -5.69313 -8.94822 --13.3916 -5.14971 -9.01518 --12.55 -4.62941 -8.67044 --11.9107 -4.65164 -9.45559 --11.9755 -3.70739 -9.53065 --12.1684 -2.79261 -9.06541 --13.072 -2.85207 -9.46023 --13.0864 -3.44881 -8.60713 --13.9591 -3.26053 -9.14504 --14.1503 -3.92701 -8.36496 --14.9291 -3.70891 -8.95277 --15.2839 -3.53075 -8.05999 --16.2271 -3.41963 -7.76014 --17.1745 -3.52467 -7.36912 --17.462 -3.36917 -6.4266 --16.4947 -3.26251 -6.20248 --16.0781 -4.25785 -6.38463 --15.1869 -4.56692 -6.75814 --14.4118 -4.20819 -7.22915 --14.4164 -5.16593 -7.47513 --14.1406 -6.05357 -7.50263 --14.3648 -6.22788 -6.52053 --15.1773 -5.83078 -6.15556 --15.4744 -5.06855 -5.5926 --16.3414 -4.69841 -5.18431 --16.4251 -5.5353 -4.62981 --16.518 -6.33316 -3.97281 --16.7132 -6.95145 -3.20446 --16.3473 -7.44269 -3.98513 --17.0442 -8.10241 -3.82256 --17.4463 -9.03437 -3.97039 --17.182 -9.74464 -3.40873 --16.2472 -9.46887 -3.11862 --15.9342 -10.1372 -3.77919 --16.1449 -11.1775 -3.91878 --15.9684 -11.1982 -4.96147 --16.4456 -11.7821 -5.57034 --17.412 -11.5047 -5.65659 --17.877 -11.1857 -6.47036 --18.5086 -10.8761 -7.18474 --19.518 -10.9205 -7.05448 --20.2377 -11.3981 -7.41556 --20.8019 -12.0096 -8.03957 --20.5975 -12.9392 -7.72241 --20.3029 -13.1653 -6.74794 --20.7535 -12.897 -5.88058 --20.7381 -13.8678 -5.49862 --20.0035 -13.255 -5.40206 --19.6195 -12.3737 -5.44454 --19.3345 -12.1513 -4.53613 --18.5603 -12.6606 -4.17183 --18.751 -12.0942 -3.32654 --17.8015 -11.8378 -3.62336 --17.7644 -11.1347 -2.92758 --17.5999 -11.3204 -1.97151 --16.9838 -11.5329 -1.25655 --16.4929 -12.3701 -1.22113 --16.3407 -13.0503 -1.94762 --16.9218 -13.6103 -1.26664 --17.2174 -14.2967 -1.87939 --16.7642 -14.6161 -1.02679 --17.5262 -14.6179 -0.2676219 --18.524 -14.5808 -0.01440028 --18.3591 -13.6411 -0.1706759 --18.8882 -13.517 -1.00386 --19.4842 -13.8192 -1.77767 --19.2044 -12.9459 -2.19962 --18.4029 -12.2898 -2.16865 --18.0908 -13.2077 -2.36105 --18.2333 -14.1323 -2.08134 --18.8586 -13.9902 -2.80542 --19.0883 -14.7135 -3.50955 --18.2839 -15.256 -3.32026 --18.3209 -15.8923 -2.47859 --17.6021 -15.8769 -1.82759 --16.7083 -15.6773 -2.32738 --16.7014 -16.0352 -1.44363 --16.4211 -16.2315 -0.4430339 --17.1477 -16.8488 -0.1877479 --17.167 -17.6278 0.4337811 --16.861 -18.0754 1.2904 --17.6047 -17.788 1.80629 --17.6229 -17.0618 2.45654 --18.6084 -17.3201 2.47297 --19.2016 -16.9174 1.70555 --18.8674 -16.8098 0.8007271 --18.8294 -15.8853 0.4150321 --19.5529 -15.266 0.5794591 --19.7042 -14.9409 1.55854 --20.536 -14.6914 1.06234 --21.1002 -15.3471 1.62685 --22.0746 -15.765 1.80648 --22.4927 -14.9835 2.27899 --22.6096 -14.006 1.95844 --22.5236 -13.0623 1.98658 --22.6799 -12.8275 1.02312 --22.1896 -12.2068 1.60314 --21.6665 -11.3148 1.79851 --21.2978 -10.7213 1.16423 --20.7986 -10.272 1.9968 --20.9159 -10.5977 2.97381 --20.1285 -10.982 3.54118 --20.8203 -11.3228 4.13951 --20.2017 -10.6704 4.49365 --20.6835 -11.0611 5.34768 --20.8511 -11.9998 5.57333 --21.8526 -11.8397 5.41481 --21.9526 -12.5821 6.08797 --22.8295 -12.2875 6.52534 --23.1368 -11.3705 6.34837 --22.2961 -11.3946 6.87562 --21.844 -10.9842 7.56685 --21.9915 -11.4163 8.46386 --22.827 -12.0585 8.3727 --22.2571 -12.5046 9.05202 --21.9944 -13.3021 9.51221 --22.9378 -13.517 9.14622 --23.9079 -13.8427 9.2615 --24.3702 -13.0761 8.6829 --24.9555 -13.5982 8.10246 --25.4204 -14.3529 7.54206 --25.8092 -15.1807 7.13748 --26.5197 -15.901 7.27795 --27.0284 -16.0673 8.10792 --26.6683 -15.1575 8.33945 --26.0209 -14.4598 8.66714 --25.7611 -13.7258 9.31001 --25.4286 -13.9632 10.2178 --25.6033 -14.7569 9.7819 --24.7775 -15.0775 9.2928 --24.7076 -15.8936 8.8172 --24.1289 -16.5151 9.42323 --24.3925 -17.1213 10.1547 --23.5673 -17.6156 10.0587 --22.6976 -18.1315 10.0034 --22.2642 -17.9675 9.12324 --22.8581 -18.5158 8.59345 --22.1849 -19.2428 8.42504 --23.0899 -19.243 7.95142 --24.0782 -19.3861 7.72719 --24.0992 -20.1718 7.02174 --24.4663 -20.899 7.61354 --24.1845 -21.9016 7.82978 --23.1899 -21.7722 7.61118 --22.8199 -21.9008 6.75469 --22.4817 -20.9476 6.61434 --23.2397 -20.8565 5.96029 --24.1189 -21.3763 5.81774 --24.1471 -22.2542 5.33011 --23.2495 -22.5661 5.07807 --22.2767 -22.3499 5.1588 --22.236 -21.603 4.43457 --22.1575 -21.1807 5.42874 --21.2758 -20.7228 5.74039 --21.7909 -19.892 5.69952 --21.662 -19.6551 4.71008 --21.8475 -19.0744 3.97977 --21.9095 -18.4841 4.80406 --20.8704 -18.7249 4.85504 --20.6593 -17.7463 4.69751 --20.7583 -17.6991 5.72459 --20.2781 -17.7523 6.64265 --19.6909 -17.8401 7.45255 --19.6183 -16.8502 7.55147 --20.0272 -16.1811 6.85039 --20.7177 -15.4989 6.70258 --20.0271 -14.868 7.0509 --20.0891 -13.8671 6.75451 --20.3426 -13.8064 7.7883 --20.2222 -14.5718 8.44451 --19.5391 -14.3686 9.11965 --18.6989 -14.6208 8.60513 --18.1485 -14.1603 7.96201 --18.7457 -13.3924 7.93491 --18.604 -13.0846 6.97472 --18.926 -13.6583 6.23641 --18.2356 -14.1621 5.62244 --17.8578 -13.2786 5.51122 --17.2634 -12.5949 5.02639 --16.4796 -12.1079 4.67754 --15.5677 -11.7076 4.50541 --14.6414 -11.2841 4.58037 --15.0051 -10.6528 5.18583 --14.2951 -11.0756 5.70686 --14.0702 -11.9169 5.21958 --13.6892 -12.3722 4.42763 --13.1195 -11.6957 3.81921 --12.5624 -12.1939 3.15205 --12.322 -13.1602 3.23067 --11.6648 -13.2714 4.00083 --11.7563 -12.4 4.53912 --11.7976 -11.482 4.15239 --11.1524 -11.1616 3.47078 --11.7528 -10.6017 2.8644 --12.7139 -10.913 2.9438 --12.5803 -10.3437 2.10094 --11.6701 -10.6091 1.70348 --11.3316 -11.5911 1.73756 --10.749 -11.898 0.9526371 --10.5551 -12.7077 1.548 --10.9885 -13.2144 0.8109861 --11.3604 -12.5737 0.1236011 --10.7736 -11.8306 -0.1829209 --10.1609 -12.4889 0.02782242 --9.44033 -12.9272 0.5497491 --9.08814 -12.1416 0.1162441 --8.3989 -12.1433 -0.6025449 --8.3176 -12.9172 -0.06511018 --8.50949 -12.8249 0.9439171 --8.47264 -13.7168 1.42527 --8.3198 -13.9101 2.36208 --8.7295 -14.6818 2.65583 --8.37203 -15.619 2.55081 --8.68207 -16.1834 1.72766 --8.18224 -16.7351 1.00774 --8.57297 -16.7215 0.1399021 --7.97885 -16.744 -0.6450729 --7.43054 -17.217 -1.34063 --6.71517 -17.7187 -1.63362 --6.62189 -17.8027 -0.6146229 --6.50536 -17.2932 0.2981031 --6.02331 -16.8521 1.09006 --5.35079 -16.3477 0.4553941 --6.11783 -16.2396 -0.2509479 --6.54796 -15.6138 0.4008321 --6.48742 -15.6361 1.42974 --7.13988 -15.2444 2.17204 --7.3448 -15.2186 3.1547 --6.9691 -15.2354 4.06684 --6.69408 -16.1796 3.88808 --6.26311 -16.7761 3.28375 --5.7262 -17.6232 3.67206 --5.53528 -18.5636 3.38286 --6.14371 -18.2428 2.69458 --5.18081 -18.4872 2.38342 --4.42132 -18.1866 1.86216 --3.96041 -17.5998 1.17445 --3.63592 -16.6552 1.07837 --3.80473 -16.7126 0.09609402 --3.1401 -16.3779 -0.5458699 --2.51979 -16.9387 -0.06550528 --2.44478 -17.912 0.1262581 --1.58416 -17.8928 0.6103961 --1.02168 -17.1028 0.8116451 --0.698401 -17.2784 1.66179 --1.29405 -16.4718 1.7535 --1.20491 -16.6565 2.70536 --1.83627 -17.3383 2.51024 --2.41765 -16.9109 1.83713 --2.93634 -16.0722 1.92531 --3.30215 -15.1277 1.85612 --2.68966 -14.6529 1.19532 --2.09517 -13.8614 0.8158601 --1.59787 -14.6848 0.9300581 --0.979176 -14.633 0.2424121 --1.43266 -15.3157 -0.3772699 --1.38441 -15.8767 -1.15919 --1.63294 -16.6299 -1.84423 --0.979846 -17.3623 -1.62137 --0.26691 -16.8839 -1.05171 --0.01836083 -17.7326 -0.5577269 -0.311614 -18.6345 -0.2386659 --0.300772 -19.1707 0.3533641 --0.45909 -18.9769 1.33908 --0.765792 -18.7706 2.27261 --0.267866 -17.9749 2.66323 --0.476554 -17.9033 3.65093 --0.04862893 -18.6448 4.1154 -0.160754 -19.1816 3.32306 -0.432145 -20.0162 2.86337 -1.35828 -19.9421 3.20509 -0.918236 -20.851 3.25794 -1.00792 -21.6939 3.71865 -0.01846787 -21.9635 3.63551 --0.03478893 -22.8796 3.965 --0.44018 -23.3375 4.74781 --1.29316 -23.6069 5.09817 --1.4422 -23.8758 4.1608 --2.18571 -24.2742 3.69094 --2.84799 -23.7683 4.21335 --2.42618 -22.9348 3.90019 --2.46041 -23.2094 2.95356 --2.39758 -23.2739 1.94176 --2.98297 -22.9221 1.19968 --2.92175 -22.2346 0.5027861 --2.61479 -21.406 0.08836602 --1.72104 -21.5423 0.5203291 --1.36492 -20.7139 0.2088941 --0.681441 -21.3719 0.3890411 -0.221378 -21.737 -0.08934318 --0.01296833 -21.8795 0.8959241 -0.596142 -22.5959 0.6715991 -1.40294 -23.0858 0.4111251 -1.38058 -23.6248 -0.4516429 -1.35347 -24.6271 -0.3329969 -0.476824 -24.7115 0.2140341 --0.118841 -23.9082 0.1092351 -0.162551 -23.5464 0.9382481 --0.528495 -22.8752 0.7937701 --1.22243 -22.4509 0.1072601 --1.94009 -22.2481 -0.5394919 --2.14375 -23.1794 -0.9199809 --2.68979 -23.5751 -1.67526 --3.13772 -24.1382 -2.39865 --3.03463 -25.1308 -2.13476 --3.52823 -25.2435 -2.97538 --4.11751 -24.541 -2.92176 --4.98222 -25.145 -2.96032 --5.28442 -25.6283 -3.73908 --6.24526 -25.5695 -3.52539 --5.69793 -26.1943 -2.89561 --6.10714 -26.8499 -2.29479 --5.51818 -27.2647 -2.97214 --5.18347 -27.0796 -3.90706 --4.28836 -27.3998 -4.09418 --3.36446 -27.6429 -4.18591 --2.82066 -26.8267 -4.15093 --2.53327 -26.1742 -3.36111 --2.53883 -25.7304 -4.16075 --1.83245 -25.1139 -4.50631 --0.970865 -25.526 -4.44269 --1.28663 -26.2739 -3.85732 --1.59705 -27.0396 -4.42883 --1.52632 -27.7935 -5.0979 --0.800441 -28.4785 -5.12727 --0.744699 -28.3136 -6.13472 --0.720131 -29.1246 -6.65237 --0.629731 -28.78 -7.55645 --0.377451 -29.4107 -8.29517 --0.996488 -29.4598 -8.99045 --0.599697 -30.4016 -9.05727 --1.05784 -30.574 -9.88977 --0.277431 -31.1161 -10.1052 -0.408644 -30.4338 -10.2678 -0.978395 -29.7866 -9.76467 -1.29804 -30.5431 -9.27597 -1.76449 -30.7711 -10.1503 -2.72658 -30.573 -10.0078 -3.25293 -30.1211 -9.28215 -3.51152 -30.303 -8.42115 -3.31075 -29.2896 -8.29259 -2.46667 -29.6373 -8.74994 -2.01793 -29.7625 -9.58242 -1.81954 -28.8668 -9.90537 -2.65316 -28.6716 -9.44185 -2.33536 -27.7881 -9.76625 -3.34896 -27.4633 -10.0527 -3.97128 -27.7919 -10.8043 -4.30927 -26.8921 -11.1651 -4.7887 -26.0184 -11.3504 -5.70995 -26.1383 -11.3205 -6.10342 -26.3904 -12.1577 -5.41486 -27.146 -12.2684 -5.54559 -27.9474 -11.7159 -5.04998 -28.5559 -12.2761 -4.11678 -29.0272 -12.3376 -3.28746 -28.39 -12.1586 -2.77907 -28.9011 -12.8448 -2.71111 -28.2776 -13.6278 -2.54822 -28.9496 -14.3251 -3.32498 -28.3929 -14.7103 -4.30863 -28.4893 -14.4465 -5.15146 -27.9711 -14.1983 -5.91513 -27.4989 -13.7535 -6.60183 -27.5979 -14.4791 -7.30611 -28.0657 -15.0896 -7.61482 -28.5404 -15.9428 -6.72906 -29.0013 -16.1311 -6.57845 -29.3164 -17.1116 -5.7474 -29.6489 -17.5644 -5.21519 -30.3931 -17.9417 -4.76158 -29.5123 -17.877 -5.11433 -28.5404 -18.0793 -4.61588 -27.7529 -17.694 -4.30396 -27.9973 -16.7823 -4.87471 -28.7588 -17.0524 -4.37257 -29.4196 -16.515 -4.34907 -30.36 -16.7674 -3.71661 -31.1385 -16.8334 -3.18788 -31.4624 -17.6259 -3.09708 -30.8725 -18.4167 -2.63163 -30.0338 -18.7512 -1.81601 -29.8788 -19.3065 -1.39484 -28.9596 -19.4089 -1.64554 -27.9775 -19.4681 -2.59088 -27.7061 -19.6773 -3.53325 -27.469 -19.8316 -3.70637 -27.0416 -20.7882 -3.97953 -26.526 -21.6369 -4.00849 -25.6369 -22.0054 -4.67819 -24.9864 -22.411 -5.00228 -24.615 -23.2314 -5.30182 -25.4954 -23.6215 -5.18228 -25.8779 -24.57 -4.65137 -26.3726 -25.2504 -5.00133 -27.2703 -24.9781 -5.68137 -27.0381 -25.6138 -5.54698 -26.2542 -26.1818 -4.80806 -26.1418 -26.771 -4.78139 -25.1744 -27.0733 -5.18275 -25.2179 -28.0197 -5.64785 -26.1033 -28.3246 -5.11108 -26.9582 -28.3317 diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py deleted file mode 100755 index 21f263d382..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py +++ /dev/null @@ -1,301 +0,0 @@ -#!/usr/bin/env python - -err_msg = """ -Usage: - - generate_system_lt.py n < monomer_coords.raw > system.lt - -Example: - - generate_system_lt.py 30118 47 < coords.raw > system.lt - -Explanation: - ARGUMENTS: - n = total length of the polymer (in monomers) - L = the (average) length of each condensin interval (Poisson- - distributed) This is also 1/probability that each monomer - is a "condensin monomer". - - (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner, - and 47 = 200/4.25. Note that 128000 and 200 are for the 10nm model. - See the supplemental section of Naumova et al Science 2013, p 18.) - -""" - - -import sys -import random -from math import * - -# Parse the argument list: -if len(sys.argv) <= 2: - sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") - exit(1) -N=int(sys.argv[1]) -L=float(sys.argv[2]) -if len(sys.argv) > 3: - delta_x = float(sys.argv[3]) -else: - delta_x = 2.0 -if len(sys.argv) > 4: - x_offset = float(sys.argv[4]) -else: - x_offset = -((N-1.0)/2) * delta_x - - -coords = [[0.0, 0.0, 0.0] for i in range(0,N)] -lines = sys.stdin.readlines() -if len(lines) != N: - sys.stderr.write("Error: Number of lines in input file ("+str(len(lines))+")\n" - " does not match first argument ("+str(N)+")\n") - exit(1) -for i in range(0, N): - coords[i] = list(map(float, lines[i].split())) - -# Now calculate the box_boundaries: -box_bounds_min = [0.0, 0.0, 0.0] -box_bounds_max = [0.0, 0.0, 0.0] -for i in range(0, N): - for d in range(0, 3): - if i == 0: - box_bounds_min[d] = coords[i][d] - box_bounds_max[d] = coords[i][d] - else: - if coords[i][d] > box_bounds_max[d]: - box_bounds_max[d] = coords[i][d] - if coords[i][d] < box_bounds_min[d]: - box_bounds_min[d] = coords[i][d] - -# Now scale the box boundaries outward by 50% -box_scale = 1.5 -for d in range(0,3): - box_bounds_cen = 0.5*(box_bounds_max[d] + box_bounds_min[d]) - box_bounds_width = box_bounds_max[d] - box_bounds_min[d] - box_bounds_min[d] = box_bounds_cen - 0.5*box_scale*box_bounds_width - box_bounds_max[d] = box_bounds_cen + 0.5*box_scale*box_bounds_width - -# Now calculate the direction each molecule should be pointing at: -direction_vects = [[0.0, 0.0, 0.0] for i in range(0,N)] -for d in range(0, 3): - direction_vects[0][d] = coords[1][d] - coords[0][d] - direction_vects[N-1][d] = coords[N-1][d] - coords[N-2][d] -for i in range(1, N-1): - for d in range(0, 3): - direction_vects[i][d] = coords[i+1][d] - coords[i-1][d] - -# Optional: normalize the direction vectors -for i in range(1, N-1): - direction_len = 0.0 - for d in range(0, 3): - direction_len += (direction_vects[i][d])**2 - direction_len = sqrt(direction_len) - for d in range(0, 3): - direction_vects[i][d] /= direction_len - -# Now, begin writing the text for the system.lt file: - -sys.stdout.write( -""" -import "monomer.lt" # <-- defines "Monomer" -import "condensin.lt" # <-- defines "CondensinMonomer" - - -""" -) - - - -# Figure out which monomers are "Monomers" and which monomers are -# "CondensinMonomers" - -ic = 0 # count the number of condensins added so far -condensin_is_here = [False for i in range(0, N)] -for i in range(0, N): - #add_condensin_here = random.random() < (1.0 / L) - add_condensin_here = random.random() < (1.0 / (L-2.0)) - - # We do not allow condensin at successive sites separated by less than 2 - # subunits (the "L-2.0" above is to compensate for this) - if (((i > 0) and condensin_is_here[i-1]) or - ((i > 1) and condensin_is_here[i-2])): - add_condensin_here = False - - if add_condensin_here: - condensin_is_here[i] = True - ic += 1 -Nc = ic - - -ic = 0 -for i in range(0, N): - if condensin_is_here[i]: - sys.stdout.write("condensins["+str(ic)+"] = new CondensinMonomer.scale(0.5,0.8,0.8).rotvv(1,0,0,") - ic+=1 - else: - sys.stdout.write("monomers["+str(i)+"] = new Monomer.scale(0.5,0.8,0.8).rotvv(1,0,0,") - sys.stdout.write(str(direction_vects[i][0])+"," - +str(direction_vects[i][1])+"," - +str(direction_vects[i][2])+ - ").move(" - +str(coords[i][0])+"," - +str(coords[i][1])+"," - +str(coords[i][2])+")\n") - - #if condensin_is_here[i]: - # if i < N-1: - # sys.stdout.write("\n" - # "#(override the dihedral angle for this monomer)\n" - # "write(\"Data Dihedrals\") {\n" - # " $dihedral:twistor"+str(i+1)+" @dihedral:CondensinMonomer/TWISTOR $atom:monomers["+str(i)+"]/t $atom:monomers["+str(i)+"]/c $atom:monomers["+str(i+1)+"]/c $atom:monomers["+str(i+1)+"]/t\n" - # "}\n" - # "\n") - - - -sys.stdout.write( -""" - -# ---------------- simulation box ----------------- - -# Now define a box big enough to hold a polymer with this (initial) shape - -""" -) - - -sys.stdout.write("write_once(\"Data Boundary\") {\n" - +str(box_bounds_min[0])+" "+str(box_bounds_max[0])+" xlo xhi\n" - +str(box_bounds_min[1])+" "+str(box_bounds_max[1])+" ylo yhi\n" - +str(box_bounds_min[2])+" "+str(box_bounds_max[2])+" zlo zhi\n" - "}\n\n\n") - - -sys.stdout.write( -""" -# What kind of boundary conditions are we using? - -write_once("In Init") { - boundary s s s # <-- boundary conditions in x y z directions - #boundary p p p # <-- boundary conditions in x y z directions -} -# "p" stands for "periodic" -# "s" stands for "shrink-wrapped" (non-periodic) - - -# ---- Bonds ---- - - -write_once("In Settings") { - # 10nm model: - #bond_coeff @bond:backbone harmonic 100.0 1.0 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - bond_coeff @bond:backbone harmonic 100.0 1.6198059006387417 -} - - -""" -) - - -sys.stdout.write("write(\"Data Bonds\") {\n") - -# Old bond-loop was simple: -#for i in range(0, N-1): -# sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a $atom:monomers["+str(i+1)+"]/a\n") - -ic = 0 -for i in range(0, N-1): - #sys.stderr.write("i="+str(i)+", ic="+str(ic)+", Nc="+str(Nc)+"\n") - - # Figure out if the first atom in the bond pair - # belongs to a regular Monomer or a CondensinMonomer - if condensin_is_here[i]: - sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:condensins["+str(ic)+"]/a") - ic+=1 - else: - sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a") - - # Do the same thing for the second atom in the bond pair - if condensin_is_here[i+1]: - assert(ic coords.raw - -Example: - - interpolate_coords.py 30118 3.0 < coords_orig.raw > coords.raw - - # (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner. - # See the supplemental section of Naumova et al Science 2013, p 18.) - -""" - - -import sys -from math import floor - -# Parse the argument list: -if len(sys.argv) <= 1: - sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") - exit(1) - -n_new = int(sys.argv[1]) - -if len(sys.argv) > 2: - scale = float(sys.argv[2]) -else: - scale = 1.0 - -coords_orig = [] - -lines = sys.stdin.readlines() - -for line in lines: - tokens = line.split() - if (len(tokens) > 0): - coords_orig.append(list(map(float, tokens))) - g_dim = len(tokens) - -n_orig = len(coords_orig) - -if n_orig < 2: - sys.stderr.write("Error:\n\nInput file contains less than two lines of coordinates\n") - exit(1) - -if n_new < 2: - sys.stderr.write("Error:\n\nOutput file will contain less than two lines of coordinates\n") - exit(1) - -coords_new = [[0.0 for d in range(0, g_dim)] for i in range(0, n_new)] - -for i_new in range(0, n_new): - I_orig = (i_new) * (float(n_orig-1) / float(n_new-1)) - i_orig = int(floor(I_orig)) - i_remainder = I_orig - i_orig - - if (i_new < n_new-1): - for d in range(0, g_dim): - coords_new[i_new][d] = scale*(coords_orig[i_orig][d] - + - i_remainder*(coords_orig[i_orig+1][d]- - coords_orig[i_orig][d])) - else: - for d in range(0, g_dim): - coords_new[i_new][d] = scale*coords_orig[n_orig-1][d] - - # print the coordates - for d in range(0, g_dim-1): - sys.stdout.write(str(coords_new[i_new][d]) + ' ') - sys.stdout.write(str(coords_new[i_new][g_dim-1]) + "\n") diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt deleted file mode 100644 index 9ef2b03984..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt +++ /dev/null @@ -1,84 +0,0 @@ -# This file contains the definition of a molecule named "Monomer". -# (This particular molecule contain only one atom, but that is up to you.) -# Later, multiple monomers can be connected together to build a molecule. - - - -Monomer { - - # atom-id mol-id(ignore) atom-type q x y z - - write("Data Atoms") { - $atom:a $mol @atom:A 0.000 0.00000 0.00000 0.00000 - } - - # (The x y z positions will be changed later with move commands - # You can spedify charge and other properties by changing the atom_style.) - - - - # atom-type mass - - write_once("Data Masses") { - @atom:A 1.0 - } - - # pairwise interactions (between non-bonded atoms): - # - # U(r) = 4*eps*((r/sig)^12 - (r/sig)^6) - # - # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0 - # - # atom-type atom-type pair_style epsilon sigma rcutoff - - write_once("In Settings") { - # I usually use sigma = 2^(-(1/6)), with a cutoff of 1 - #pair_coeff @atom:A @atom:A lj/cut 1.0 0.8908987181403393 1.0 - # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0 - # with a cutoff of 2^(1/6). Here we are trying to reproduce his results. - # 10nm fiber - #pair_coeff @atom:A @atom:A lj/cut 1.0 1.0 1.122462048309373 - # 30nm fiber (4.25^(1/2)=2.0615528128088303) - #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708 - } - -} # Monomer - - - - -# -------------------------------------------------------------------- -# -# At some point we need to specify which force-field styles we want. -# LAMMPS also allows you to customize the kinds of properties you want -# each atom to have (the "atom_style"), such as charge, molecule-id, dipole etc. -# I typically specify this here. Doing it this way means that all systems built -# from "Monomers" (ie which import "monomer.lt") share these atom-styles -# and force-field styles by default. You can override these settings later. - - -write_once("In Init") { - # Default styles for molecules built out of "Monomers" - units lj - atom_style full - - bond_style hybrid harmonic table linear 4001 - angle_style hybrid cosine - dihedral_style none - - # If you need angles, dihedrals and impropers, uncomment or replace: - # angle_style hybrid harmonic - # dihedral_style hybrid fourier - - pair_style hybrid lj/cut 2.5 - - # If you are using gpu acceleration uncomment these lines: - # package gpu force/neigh 0 0 1.0 - # pair_style hybrid lj/cut/gpu 4.0 - - pair_modify mix arithmetic - special_bonds lj/coul 1 1 1 -} - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat deleted file mode 100644 index 1bfb911c09..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat +++ /dev/null @@ -1,4011 +0,0 @@ -# This table contains the bond potential between condensin-anchors -# used by Imakaev in the Science 2013 (metaphase chromatin HiC) paper, -# two-stage model, during stage 2. -# -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = step(d-3) * abs(d-3) * 10 - -STAGE2 -N 4001 FP 0 0 EQ 0 - -1 0 0 0 -2 .05 0 0 -3 .10 0 0 -4 .15 0 0 -5 .20 0 0 -6 .25 0 0 -7 .30 0 0 -8 .35 0 0 -9 .40 0 0 -10 .45 0 0 -11 .50 0 0 -12 .55 0 0 -13 .60 0 0 -14 .65 0 0 -15 .70 0 0 -16 .75 0 0 -17 .80 0 0 -18 .85 0 0 -19 .90 0 0 -20 .95 0 0 -21 1.00 0 0 -22 1.05 0 0 -23 1.10 0 0 -24 1.15 0 0 -25 1.20 0 0 -26 1.25 0 0 -27 1.30 0 0 -28 1.35 0 0 -29 1.40 0 0 -30 1.45 0 0 -31 1.50 0 0 -32 1.55 0 0 -33 1.60 0 0 -34 1.65 0 0 -35 1.70 0 0 -36 1.75 0 0 -37 1.80 0 0 -38 1.85 0 0 -39 1.90 0 0 -40 1.95 0 0 -41 2.00 0 0 -42 2.05 0 0 -43 2.10 0 0 -44 2.15 0 0 -45 2.20 0 0 -46 2.25 0 0 -47 2.30 0 0 -48 2.35 0 0 -49 2.40 0 0 -50 2.45 0 0 -51 2.50 0 0 -52 2.55 0 0 -53 2.60 0 0 -54 2.65 0 0 -55 2.70 0 0 -56 2.75 0 0 -57 2.80 0 0 -58 2.85 0 0 -59 2.90 0 0 -60 2.95 0 0 -61 3.0 0 -5 -62 3.05 .5 -10 -63 3.10 1.0 -10 -64 3.15 1.5 -10 -65 3.20 2.0 -10 -66 3.25 2.5 -10 -67 3.30 3.0 -10 -68 3.35 3.5 -10 -69 3.40 4.0 -10 -70 3.45 4.5 -10 -71 3.50 5.0 -10 -72 3.55 5.5 -10 -73 3.60 6.0 -10 -74 3.65 6.5 -10 -75 3.70 7.0 -10 -76 3.75 7.5 -10 -77 3.80 8.0 -10 -78 3.85 8.5 -10 -79 3.90 9.0 -10 -80 3.95 9.5 -10 -81 4.00 10.0 -10 -82 4.05 10.5 -10 -83 4.10 11.0 -10 -84 4.15 11.5 -10 -85 4.20 12.0 -10 -86 4.25 12.5 -10 -87 4.30 13.0 -10 -88 4.35 13.5 -10 -89 4.40 14.0 -10 -90 4.45 14.5 -10 -91 4.50 15.0 -10 -92 4.55 15.5 -10 -93 4.60 16.0 -10 -94 4.65 16.5 -10 -95 4.70 17.0 -10 -96 4.75 17.5 -10 -97 4.80 18.0 -10 -98 4.85 18.5 -10 -99 4.90 19.0 -10 -100 4.95 19.5 -10 -101 5.00 20.0 -10 -102 5.05 20.5 -10 -103 5.10 21.0 -10 -104 5.15 21.5 -10 -105 5.20 22.0 -10 -106 5.25 22.5 -10 -107 5.30 23.0 -10 -108 5.35 23.5 -10 -109 5.40 24.0 -10 -110 5.45 24.5 -10 -111 5.50 25.0 -10 -112 5.55 25.5 -10 -113 5.60 26.0 -10 -114 5.65 26.5 -10 -115 5.70 27.0 -10 -116 5.75 27.5 -10 -117 5.80 28.0 -10 -118 5.85 28.5 -10 -119 5.90 29.0 -10 -120 5.95 29.5 -10 -121 6.00 30.0 -10 -122 6.05 30.5 -10 -123 6.10 31.0 -10 -124 6.15 31.5 -10 -125 6.20 32.0 -10 -126 6.25 32.5 -10 -127 6.30 33.0 -10 -128 6.35 33.5 -10 -129 6.40 34.0 -10 -130 6.45 34.5 -10 -131 6.50 35.0 -10 -132 6.55 35.5 -10 -133 6.60 36.0 -10 -134 6.65 36.5 -10 -135 6.70 37.0 -10 -136 6.75 37.5 -10 -137 6.80 38.0 -10 -138 6.85 38.5 -10 -139 6.90 39.0 -10 -140 6.95 39.5 -10 -141 7.00 40.0 -10 -142 7.05 40.5 -10 -143 7.10 41.0 -10 -144 7.15 41.5 -10 -145 7.20 42.0 -10 -146 7.25 42.5 -10 -147 7.30 43.0 -10 -148 7.35 43.5 -10 -149 7.40 44.0 -10 -150 7.45 44.5 -10 -151 7.50 45.0 -10 -152 7.55 45.5 -10 -153 7.60 46.0 -10 -154 7.65 46.5 -10 -155 7.70 47.0 -10 -156 7.75 47.5 -10 -157 7.80 48.0 -10 -158 7.85 48.5 -10 -159 7.90 49.0 -10 -160 7.95 49.5 -10 -161 8.00 50.0 -10 -162 8.05 50.5 -10 -163 8.10 51.0 -10 -164 8.15 51.5 -10 -165 8.20 52.0 -10 -166 8.25 52.5 -10 -167 8.30 53.0 -10 -168 8.35 53.5 -10 -169 8.40 54.0 -10 -170 8.45 54.5 -10 -171 8.50 55.0 -10 -172 8.55 55.5 -10 -173 8.60 56.0 -10 -174 8.65 56.5 -10 -175 8.70 57.0 -10 -176 8.75 57.5 -10 -177 8.80 58.0 -10 -178 8.85 58.5 -10 -179 8.90 59.0 -10 -180 8.95 59.5 -10 -181 9.00 60.0 -10 -182 9.05 60.5 -10 -183 9.10 61.0 -10 -184 9.15 61.5 -10 -185 9.20 62.0 -10 -186 9.25 62.5 -10 -187 9.30 63.0 -10 -188 9.35 63.5 -10 -189 9.40 64.0 -10 -190 9.45 64.5 -10 -191 9.50 65.0 -10 -192 9.55 65.5 -10 -193 9.60 66.0 -10 -194 9.65 66.5 -10 -195 9.70 67.0 -10 -196 9.75 67.5 -10 -197 9.80 68.0 -10 -198 9.85 68.5 -10 -199 9.90 69.0 -10 -200 9.95 69.5 -10 -201 10.00 70.0 -10 -202 10.05 70.5 -10 -203 10.10 71.0 -10 -204 10.15 71.5 -10 -205 10.20 72.0 -10 -206 10.25 72.5 -10 -207 10.30 73.0 -10 -208 10.35 73.5 -10 -209 10.40 74.0 -10 -210 10.45 74.5 -10 -211 10.50 75.0 -10 -212 10.55 75.5 -10 -213 10.60 76.0 -10 -214 10.65 76.5 -10 -215 10.70 77.0 -10 -216 10.75 77.5 -10 -217 10.80 78.0 -10 -218 10.85 78.5 -10 -219 10.90 79.0 -10 -220 10.95 79.5 -10 -221 11.00 80.0 -10 -222 11.05 80.5 -10 -223 11.10 81.0 -10 -224 11.15 81.5 -10 -225 11.20 82.0 -10 -226 11.25 82.5 -10 -227 11.30 83.0 -10 -228 11.35 83.5 -10 -229 11.40 84.0 -10 -230 11.45 84.5 -10 -231 11.50 85.0 -10 -232 11.55 85.5 -10 -233 11.60 86.0 -10 -234 11.65 86.5 -10 -235 11.70 87.0 -10 -236 11.75 87.5 -10 -237 11.80 88.0 -10 -238 11.85 88.5 -10 -239 11.90 89.0 -10 -240 11.95 89.5 -10 -241 12.00 90.0 -10 -242 12.05 90.5 -10 -243 12.10 91.0 -10 -244 12.15 91.5 -10 -245 12.20 92.0 -10 -246 12.25 92.5 -10 -247 12.30 93.0 -10 -248 12.35 93.5 -10 -249 12.40 94.0 -10 -250 12.45 94.5 -10 -251 12.50 95.0 -10 -252 12.55 95.5 -10 -253 12.60 96.0 -10 -254 12.65 96.5 -10 -255 12.70 97.0 -10 -256 12.75 97.5 -10 -257 12.80 98.0 -10 -258 12.85 98.5 -10 -259 12.90 99.0 -10 -260 12.95 99.5 -10 -261 13.00 100.0 -10 -262 13.05 100.5 -10 -263 13.10 101.0 -10 -264 13.15 101.5 -10 -265 13.20 102.0 -10 -266 13.25 102.5 -10 -267 13.30 103.0 -10 -268 13.35 103.5 -10 -269 13.40 104.0 -10 -270 13.45 104.5 -10 -271 13.50 105.0 -10 -272 13.55 105.5 -10 -273 13.60 106.0 -10 -274 13.65 106.5 -10 -275 13.70 107.0 -10 -276 13.75 107.5 -10 -277 13.80 108.0 -10 -278 13.85 108.5 -10 -279 13.90 109.0 -10 -280 13.95 109.5 -10 -281 14.00 110.0 -10 -282 14.05 110.5 -10 -283 14.10 111.0 -10 -284 14.15 111.5 -10 -285 14.20 112.0 -10 -286 14.25 112.5 -10 -287 14.30 113.0 -10 -288 14.35 113.5 -10 -289 14.40 114.0 -10 -290 14.45 114.5 -10 -291 14.50 115.0 -10 -292 14.55 115.5 -10 -293 14.60 116.0 -10 -294 14.65 116.5 -10 -295 14.70 117.0 -10 -296 14.75 117.5 -10 -297 14.80 118.0 -10 -298 14.85 118.5 -10 -299 14.90 119.0 -10 -300 14.95 119.5 -10 -301 15.00 120.0 -10 -302 15.05 120.5 -10 -303 15.10 121.0 -10 -304 15.15 121.5 -10 -305 15.20 122.0 -10 -306 15.25 122.5 -10 -307 15.30 123.0 -10 -308 15.35 123.5 -10 -309 15.40 124.0 -10 -310 15.45 124.5 -10 -311 15.50 125.0 -10 -312 15.55 125.5 -10 -313 15.60 126.0 -10 -314 15.65 126.5 -10 -315 15.70 127.0 -10 -316 15.75 127.5 -10 -317 15.80 128.0 -10 -318 15.85 128.5 -10 -319 15.90 129.0 -10 -320 15.95 129.5 -10 -321 16.00 130.0 -10 -322 16.05 130.5 -10 -323 16.10 131.0 -10 -324 16.15 131.5 -10 -325 16.20 132.0 -10 -326 16.25 132.5 -10 -327 16.30 133.0 -10 -328 16.35 133.5 -10 -329 16.40 134.0 -10 -330 16.45 134.5 -10 -331 16.50 135.0 -10 -332 16.55 135.5 -10 -333 16.60 136.0 -10 -334 16.65 136.5 -10 -335 16.70 137.0 -10 -336 16.75 137.5 -10 -337 16.80 138.0 -10 -338 16.85 138.5 -10 -339 16.90 139.0 -10 -340 16.95 139.5 -10 -341 17.00 140.0 -10 -342 17.05 140.5 -10 -343 17.10 141.0 -10 -344 17.15 141.5 -10 -345 17.20 142.0 -10 -346 17.25 142.5 -10 -347 17.30 143.0 -10 -348 17.35 143.5 -10 -349 17.40 144.0 -10 -350 17.45 144.5 -10 -351 17.50 145.0 -10 -352 17.55 145.5 -10 -353 17.60 146.0 -10 -354 17.65 146.5 -10 -355 17.70 147.0 -10 -356 17.75 147.5 -10 -357 17.80 148.0 -10 -358 17.85 148.5 -10 -359 17.90 149.0 -10 -360 17.95 149.5 -10 -361 18.00 150.0 -10 -362 18.05 150.5 -10 -363 18.10 151.0 -10 -364 18.15 151.5 -10 -365 18.20 152.0 -10 -366 18.25 152.5 -10 -367 18.30 153.0 -10 -368 18.35 153.5 -10 -369 18.40 154.0 -10 -370 18.45 154.5 -10 -371 18.50 155.0 -10 -372 18.55 155.5 -10 -373 18.60 156.0 -10 -374 18.65 156.5 -10 -375 18.70 157.0 -10 -376 18.75 157.5 -10 -377 18.80 158.0 -10 -378 18.85 158.5 -10 -379 18.90 159.0 -10 -380 18.95 159.5 -10 -381 19.00 160.0 -10 -382 19.05 160.5 -10 -383 19.10 161.0 -10 -384 19.15 161.5 -10 -385 19.20 162.0 -10 -386 19.25 162.5 -10 -387 19.30 163.0 -10 -388 19.35 163.5 -10 -389 19.40 164.0 -10 -390 19.45 164.5 -10 -391 19.50 165.0 -10 -392 19.55 165.5 -10 -393 19.60 166.0 -10 -394 19.65 166.5 -10 -395 19.70 167.0 -10 -396 19.75 167.5 -10 -397 19.80 168.0 -10 -398 19.85 168.5 -10 -399 19.90 169.0 -10 -400 19.95 169.5 -10 -401 20.00 170.0 -10 -402 20.05 170.5 -10 -403 20.10 171.0 -10 -404 20.15 171.5 -10 -405 20.20 172.0 -10 -406 20.25 172.5 -10 -407 20.30 173.0 -10 -408 20.35 173.5 -10 -409 20.40 174.0 -10 -410 20.45 174.5 -10 -411 20.50 175.0 -10 -412 20.55 175.5 -10 -413 20.60 176.0 -10 -414 20.65 176.5 -10 -415 20.70 177.0 -10 -416 20.75 177.5 -10 -417 20.80 178.0 -10 -418 20.85 178.5 -10 -419 20.90 179.0 -10 -420 20.95 179.5 -10 -421 21.00 180.0 -10 -422 21.05 180.5 -10 -423 21.10 181.0 -10 -424 21.15 181.5 -10 -425 21.20 182.0 -10 -426 21.25 182.5 -10 -427 21.30 183.0 -10 -428 21.35 183.5 -10 -429 21.40 184.0 -10 -430 21.45 184.5 -10 -431 21.50 185.0 -10 -432 21.55 185.5 -10 -433 21.60 186.0 -10 -434 21.65 186.5 -10 -435 21.70 187.0 -10 -436 21.75 187.5 -10 -437 21.80 188.0 -10 -438 21.85 188.5 -10 -439 21.90 189.0 -10 -440 21.95 189.5 -10 -441 22.00 190.0 -10 -442 22.05 190.5 -10 -443 22.10 191.0 -10 -444 22.15 191.5 -10 -445 22.20 192.0 -10 -446 22.25 192.5 -10 -447 22.30 193.0 -10 -448 22.35 193.5 -10 -449 22.40 194.0 -10 -450 22.45 194.5 -10 -451 22.50 195.0 -10 -452 22.55 195.5 -10 -453 22.60 196.0 -10 -454 22.65 196.5 -10 -455 22.70 197.0 -10 -456 22.75 197.5 -10 -457 22.80 198.0 -10 -458 22.85 198.5 -10 -459 22.90 199.0 -10 -460 22.95 199.5 -10 -461 23.00 200.0 -10 -462 23.05 200.5 -10 -463 23.10 201.0 -10 -464 23.15 201.5 -10 -465 23.20 202.0 -10 -466 23.25 202.5 -10 -467 23.30 203.0 -10 -468 23.35 203.5 -10 -469 23.40 204.0 -10 -470 23.45 204.5 -10 -471 23.50 205.0 -10 -472 23.55 205.5 -10 -473 23.60 206.0 -10 -474 23.65 206.5 -10 -475 23.70 207.0 -10 -476 23.75 207.5 -10 -477 23.80 208.0 -10 -478 23.85 208.5 -10 -479 23.90 209.0 -10 -480 23.95 209.5 -10 -481 24.00 210.0 -10 -482 24.05 210.5 -10 -483 24.10 211.0 -10 -484 24.15 211.5 -10 -485 24.20 212.0 -10 -486 24.25 212.5 -10 -487 24.30 213.0 -10 -488 24.35 213.5 -10 -489 24.40 214.0 -10 -490 24.45 214.5 -10 -491 24.50 215.0 -10 -492 24.55 215.5 -10 -493 24.60 216.0 -10 -494 24.65 216.5 -10 -495 24.70 217.0 -10 -496 24.75 217.5 -10 -497 24.80 218.0 -10 -498 24.85 218.5 -10 -499 24.90 219.0 -10 -500 24.95 219.5 -10 -501 25.00 220.0 -10 -502 25.05 220.5 -10 -503 25.10 221.0 -10 -504 25.15 221.5 -10 -505 25.20 222.0 -10 -506 25.25 222.5 -10 -507 25.30 223.0 -10 -508 25.35 223.5 -10 -509 25.40 224.0 -10 -510 25.45 224.5 -10 -511 25.50 225.0 -10 -512 25.55 225.5 -10 -513 25.60 226.0 -10 -514 25.65 226.5 -10 -515 25.70 227.0 -10 -516 25.75 227.5 -10 -517 25.80 228.0 -10 -518 25.85 228.5 -10 -519 25.90 229.0 -10 -520 25.95 229.5 -10 -521 26.00 230.0 -10 -522 26.05 230.5 -10 -523 26.10 231.0 -10 -524 26.15 231.5 -10 -525 26.20 232.0 -10 -526 26.25 232.5 -10 -527 26.30 233.0 -10 -528 26.35 233.5 -10 -529 26.40 234.0 -10 -530 26.45 234.5 -10 -531 26.50 235.0 -10 -532 26.55 235.5 -10 -533 26.60 236.0 -10 -534 26.65 236.5 -10 -535 26.70 237.0 -10 -536 26.75 237.5 -10 -537 26.80 238.0 -10 -538 26.85 238.5 -10 -539 26.90 239.0 -10 -540 26.95 239.5 -10 -541 27.00 240.0 -10 -542 27.05 240.5 -10 -543 27.10 241.0 -10 -544 27.15 241.5 -10 -545 27.20 242.0 -10 -546 27.25 242.5 -10 -547 27.30 243.0 -10 -548 27.35 243.5 -10 -549 27.40 244.0 -10 -550 27.45 244.5 -10 -551 27.50 245.0 -10 -552 27.55 245.5 -10 -553 27.60 246.0 -10 -554 27.65 246.5 -10 -555 27.70 247.0 -10 -556 27.75 247.5 -10 -557 27.80 248.0 -10 -558 27.85 248.5 -10 -559 27.90 249.0 -10 -560 27.95 249.5 -10 -561 28.00 250.0 -10 -562 28.05 250.5 -10 -563 28.10 251.0 -10 -564 28.15 251.5 -10 -565 28.20 252.0 -10 -566 28.25 252.5 -10 -567 28.30 253.0 -10 -568 28.35 253.5 -10 -569 28.40 254.0 -10 -570 28.45 254.5 -10 -571 28.50 255.0 -10 -572 28.55 255.5 -10 -573 28.60 256.0 -10 -574 28.65 256.5 -10 -575 28.70 257.0 -10 -576 28.75 257.5 -10 -577 28.80 258.0 -10 -578 28.85 258.5 -10 -579 28.90 259.0 -10 -580 28.95 259.5 -10 -581 29.00 260.0 -10 -582 29.05 260.5 -10 -583 29.10 261.0 -10 -584 29.15 261.5 -10 -585 29.20 262.0 -10 -586 29.25 262.5 -10 -587 29.30 263.0 -10 -588 29.35 263.5 -10 -589 29.40 264.0 -10 -590 29.45 264.5 -10 -591 29.50 265.0 -10 -592 29.55 265.5 -10 -593 29.60 266.0 -10 -594 29.65 266.5 -10 -595 29.70 267.0 -10 -596 29.75 267.5 -10 -597 29.80 268.0 -10 -598 29.85 268.5 -10 -599 29.90 269.0 -10 -600 29.95 269.5 -10 -601 30.00 270.0 -10 -602 30.05 270.5 -10 -603 30.10 271.0 -10 -604 30.15 271.5 -10 -605 30.20 272.0 -10 -606 30.25 272.5 -10 -607 30.30 273.0 -10 -608 30.35 273.5 -10 -609 30.40 274.0 -10 -610 30.45 274.5 -10 -611 30.50 275.0 -10 -612 30.55 275.5 -10 -613 30.60 276.0 -10 -614 30.65 276.5 -10 -615 30.70 277.0 -10 -616 30.75 277.5 -10 -617 30.80 278.0 -10 -618 30.85 278.5 -10 -619 30.90 279.0 -10 -620 30.95 279.5 -10 -621 31.00 280.0 -10 -622 31.05 280.5 -10 -623 31.10 281.0 -10 -624 31.15 281.5 -10 -625 31.20 282.0 -10 -626 31.25 282.5 -10 -627 31.30 283.0 -10 -628 31.35 283.5 -10 -629 31.40 284.0 -10 -630 31.45 284.5 -10 -631 31.50 285.0 -10 -632 31.55 285.5 -10 -633 31.60 286.0 -10 -634 31.65 286.5 -10 -635 31.70 287.0 -10 -636 31.75 287.5 -10 -637 31.80 288.0 -10 -638 31.85 288.5 -10 -639 31.90 289.0 -10 -640 31.95 289.5 -10 -641 32.00 290.0 -10 -642 32.05 290.5 -10 -643 32.10 291.0 -10 -644 32.15 291.5 -10 -645 32.20 292.0 -10 -646 32.25 292.5 -10 -647 32.30 293.0 -10 -648 32.35 293.5 -10 -649 32.40 294.0 -10 -650 32.45 294.5 -10 -651 32.50 295.0 -10 -652 32.55 295.5 -10 -653 32.60 296.0 -10 -654 32.65 296.5 -10 -655 32.70 297.0 -10 -656 32.75 297.5 -10 -657 32.80 298.0 -10 -658 32.85 298.5 -10 -659 32.90 299.0 -10 -660 32.95 299.5 -10 -661 33.00 300.0 -10 -662 33.05 300.5 -10 -663 33.10 301.0 -10 -664 33.15 301.5 -10 -665 33.20 302.0 -10 -666 33.25 302.5 -10 -667 33.30 303.0 -10 -668 33.35 303.5 -10 -669 33.40 304.0 -10 -670 33.45 304.5 -10 -671 33.50 305.0 -10 -672 33.55 305.5 -10 -673 33.60 306.0 -10 -674 33.65 306.5 -10 -675 33.70 307.0 -10 -676 33.75 307.5 -10 -677 33.80 308.0 -10 -678 33.85 308.5 -10 -679 33.90 309.0 -10 -680 33.95 309.5 -10 -681 34.00 310.0 -10 -682 34.05 310.5 -10 -683 34.10 311.0 -10 -684 34.15 311.5 -10 -685 34.20 312.0 -10 -686 34.25 312.5 -10 -687 34.30 313.0 -10 -688 34.35 313.5 -10 -689 34.40 314.0 -10 -690 34.45 314.5 -10 -691 34.50 315.0 -10 -692 34.55 315.5 -10 -693 34.60 316.0 -10 -694 34.65 316.5 -10 -695 34.70 317.0 -10 -696 34.75 317.5 -10 -697 34.80 318.0 -10 -698 34.85 318.5 -10 -699 34.90 319.0 -10 -700 34.95 319.5 -10 -701 35.00 320.0 -10 -702 35.05 320.5 -10 -703 35.10 321.0 -10 -704 35.15 321.5 -10 -705 35.20 322.0 -10 -706 35.25 322.5 -10 -707 35.30 323.0 -10 -708 35.35 323.5 -10 -709 35.40 324.0 -10 -710 35.45 324.5 -10 -711 35.50 325.0 -10 -712 35.55 325.5 -10 -713 35.60 326.0 -10 -714 35.65 326.5 -10 -715 35.70 327.0 -10 -716 35.75 327.5 -10 -717 35.80 328.0 -10 -718 35.85 328.5 -10 -719 35.90 329.0 -10 -720 35.95 329.5 -10 -721 36.00 330.0 -10 -722 36.05 330.5 -10 -723 36.10 331.0 -10 -724 36.15 331.5 -10 -725 36.20 332.0 -10 -726 36.25 332.5 -10 -727 36.30 333.0 -10 -728 36.35 333.5 -10 -729 36.40 334.0 -10 -730 36.45 334.5 -10 -731 36.50 335.0 -10 -732 36.55 335.5 -10 -733 36.60 336.0 -10 -734 36.65 336.5 -10 -735 36.70 337.0 -10 -736 36.75 337.5 -10 -737 36.80 338.0 -10 -738 36.85 338.5 -10 -739 36.90 339.0 -10 -740 36.95 339.5 -10 -741 37.00 340.0 -10 -742 37.05 340.5 -10 -743 37.10 341.0 -10 -744 37.15 341.5 -10 -745 37.20 342.0 -10 -746 37.25 342.5 -10 -747 37.30 343.0 -10 -748 37.35 343.5 -10 -749 37.40 344.0 -10 -750 37.45 344.5 -10 -751 37.50 345.0 -10 -752 37.55 345.5 -10 -753 37.60 346.0 -10 -754 37.65 346.5 -10 -755 37.70 347.0 -10 -756 37.75 347.5 -10 -757 37.80 348.0 -10 -758 37.85 348.5 -10 -759 37.90 349.0 -10 -760 37.95 349.5 -10 -761 38.00 350.0 -10 -762 38.05 350.5 -10 -763 38.10 351.0 -10 -764 38.15 351.5 -10 -765 38.20 352.0 -10 -766 38.25 352.5 -10 -767 38.30 353.0 -10 -768 38.35 353.5 -10 -769 38.40 354.0 -10 -770 38.45 354.5 -10 -771 38.50 355.0 -10 -772 38.55 355.5 -10 -773 38.60 356.0 -10 -774 38.65 356.5 -10 -775 38.70 357.0 -10 -776 38.75 357.5 -10 -777 38.80 358.0 -10 -778 38.85 358.5 -10 -779 38.90 359.0 -10 -780 38.95 359.5 -10 -781 39.00 360.0 -10 -782 39.05 360.5 -10 -783 39.10 361.0 -10 -784 39.15 361.5 -10 -785 39.20 362.0 -10 -786 39.25 362.5 -10 -787 39.30 363.0 -10 -788 39.35 363.5 -10 -789 39.40 364.0 -10 -790 39.45 364.5 -10 -791 39.50 365.0 -10 -792 39.55 365.5 -10 -793 39.60 366.0 -10 -794 39.65 366.5 -10 -795 39.70 367.0 -10 -796 39.75 367.5 -10 -797 39.80 368.0 -10 -798 39.85 368.5 -10 -799 39.90 369.0 -10 -800 39.95 369.5 -10 -801 40.00 370.0 -10 -802 40.05 370.5 -10 -803 40.10 371.0 -10 -804 40.15 371.5 -10 -805 40.20 372.0 -10 -806 40.25 372.5 -10 -807 40.30 373.0 -10 -808 40.35 373.5 -10 -809 40.40 374.0 -10 -810 40.45 374.5 -10 -811 40.50 375.0 -10 -812 40.55 375.5 -10 -813 40.60 376.0 -10 -814 40.65 376.5 -10 -815 40.70 377.0 -10 -816 40.75 377.5 -10 -817 40.80 378.0 -10 -818 40.85 378.5 -10 -819 40.90 379.0 -10 -820 40.95 379.5 -10 -821 41.00 380.0 -10 -822 41.05 380.5 -10 -823 41.10 381.0 -10 -824 41.15 381.5 -10 -825 41.20 382.0 -10 -826 41.25 382.5 -10 -827 41.30 383.0 -10 -828 41.35 383.5 -10 -829 41.40 384.0 -10 -830 41.45 384.5 -10 -831 41.50 385.0 -10 -832 41.55 385.5 -10 -833 41.60 386.0 -10 -834 41.65 386.5 -10 -835 41.70 387.0 -10 -836 41.75 387.5 -10 -837 41.80 388.0 -10 -838 41.85 388.5 -10 -839 41.90 389.0 -10 -840 41.95 389.5 -10 -841 42.00 390.0 -10 -842 42.05 390.5 -10 -843 42.10 391.0 -10 -844 42.15 391.5 -10 -845 42.20 392.0 -10 -846 42.25 392.5 -10 -847 42.30 393.0 -10 -848 42.35 393.5 -10 -849 42.40 394.0 -10 -850 42.45 394.5 -10 -851 42.50 395.0 -10 -852 42.55 395.5 -10 -853 42.60 396.0 -10 -854 42.65 396.5 -10 -855 42.70 397.0 -10 -856 42.75 397.5 -10 -857 42.80 398.0 -10 -858 42.85 398.5 -10 -859 42.90 399.0 -10 -860 42.95 399.5 -10 -861 43.00 400.0 -10 -862 43.05 400.5 -10 -863 43.10 401.0 -10 -864 43.15 401.5 -10 -865 43.20 402.0 -10 -866 43.25 402.5 -10 -867 43.30 403.0 -10 -868 43.35 403.5 -10 -869 43.40 404.0 -10 -870 43.45 404.5 -10 -871 43.50 405.0 -10 -872 43.55 405.5 -10 -873 43.60 406.0 -10 -874 43.65 406.5 -10 -875 43.70 407.0 -10 -876 43.75 407.5 -10 -877 43.80 408.0 -10 -878 43.85 408.5 -10 -879 43.90 409.0 -10 -880 43.95 409.5 -10 -881 44.00 410.0 -10 -882 44.05 410.5 -10 -883 44.10 411.0 -10 -884 44.15 411.5 -10 -885 44.20 412.0 -10 -886 44.25 412.5 -10 -887 44.30 413.0 -10 -888 44.35 413.5 -10 -889 44.40 414.0 -10 -890 44.45 414.5 -10 -891 44.50 415.0 -10 -892 44.55 415.5 -10 -893 44.60 416.0 -10 -894 44.65 416.5 -10 -895 44.70 417.0 -10 -896 44.75 417.5 -10 -897 44.80 418.0 -10 -898 44.85 418.5 -10 -899 44.90 419.0 -10 -900 44.95 419.5 -10 -901 45.00 420.0 -10 -902 45.05 420.5 -10 -903 45.10 421.0 -10 -904 45.15 421.5 -10 -905 45.20 422.0 -10 -906 45.25 422.5 -10 -907 45.30 423.0 -10 -908 45.35 423.5 -10 -909 45.40 424.0 -10 -910 45.45 424.5 -10 -911 45.50 425.0 -10 -912 45.55 425.5 -10 -913 45.60 426.0 -10 -914 45.65 426.5 -10 -915 45.70 427.0 -10 -916 45.75 427.5 -10 -917 45.80 428.0 -10 -918 45.85 428.5 -10 -919 45.90 429.0 -10 -920 45.95 429.5 -10 -921 46.00 430.0 -10 -922 46.05 430.5 -10 -923 46.10 431.0 -10 -924 46.15 431.5 -10 -925 46.20 432.0 -10 -926 46.25 432.5 -10 -927 46.30 433.0 -10 -928 46.35 433.5 -10 -929 46.40 434.0 -10 -930 46.45 434.5 -10 -931 46.50 435.0 -10 -932 46.55 435.5 -10 -933 46.60 436.0 -10 -934 46.65 436.5 -10 -935 46.70 437.0 -10 -936 46.75 437.5 -10 -937 46.80 438.0 -10 -938 46.85 438.5 -10 -939 46.90 439.0 -10 -940 46.95 439.5 -10 -941 47.00 440.0 -10 -942 47.05 440.5 -10 -943 47.10 441.0 -10 -944 47.15 441.5 -10 -945 47.20 442.0 -10 -946 47.25 442.5 -10 -947 47.30 443.0 -10 -948 47.35 443.5 -10 -949 47.40 444.0 -10 -950 47.45 444.5 -10 -951 47.50 445.0 -10 -952 47.55 445.5 -10 -953 47.60 446.0 -10 -954 47.65 446.5 -10 -955 47.70 447.0 -10 -956 47.75 447.5 -10 -957 47.80 448.0 -10 -958 47.85 448.5 -10 -959 47.90 449.0 -10 -960 47.95 449.5 -10 -961 48.00 450.0 -10 -962 48.05 450.5 -10 -963 48.10 451.0 -10 -964 48.15 451.5 -10 -965 48.20 452.0 -10 -966 48.25 452.5 -10 -967 48.30 453.0 -10 -968 48.35 453.5 -10 -969 48.40 454.0 -10 -970 48.45 454.5 -10 -971 48.50 455.0 -10 -972 48.55 455.5 -10 -973 48.60 456.0 -10 -974 48.65 456.5 -10 -975 48.70 457.0 -10 -976 48.75 457.5 -10 -977 48.80 458.0 -10 -978 48.85 458.5 -10 -979 48.90 459.0 -10 -980 48.95 459.5 -10 -981 49.00 460.0 -10 -982 49.05 460.5 -10 -983 49.10 461.0 -10 -984 49.15 461.5 -10 -985 49.20 462.0 -10 -986 49.25 462.5 -10 -987 49.30 463.0 -10 -988 49.35 463.5 -10 -989 49.40 464.0 -10 -990 49.45 464.5 -10 -991 49.50 465.0 -10 -992 49.55 465.5 -10 -993 49.60 466.0 -10 -994 49.65 466.5 -10 -995 49.70 467.0 -10 -996 49.75 467.5 -10 -997 49.80 468.0 -10 -998 49.85 468.5 -10 -999 49.90 469.0 -10 -1000 49.95 469.5 -10 -1001 50.00 470.0 -10 -1002 50.05 470.5 -10 -1003 50.10 471.0 -10 -1004 50.15 471.5 -10 -1005 50.20 472.0 -10 -1006 50.25 472.5 -10 -1007 50.30 473.0 -10 -1008 50.35 473.5 -10 -1009 50.40 474.0 -10 -1010 50.45 474.5 -10 -1011 50.50 475.0 -10 -1012 50.55 475.5 -10 -1013 50.60 476.0 -10 -1014 50.65 476.5 -10 -1015 50.70 477.0 -10 -1016 50.75 477.5 -10 -1017 50.80 478.0 -10 -1018 50.85 478.5 -10 -1019 50.90 479.0 -10 -1020 50.95 479.5 -10 -1021 51.00 480.0 -10 -1022 51.05 480.5 -10 -1023 51.10 481.0 -10 -1024 51.15 481.5 -10 -1025 51.20 482.0 -10 -1026 51.25 482.5 -10 -1027 51.30 483.0 -10 -1028 51.35 483.5 -10 -1029 51.40 484.0 -10 -1030 51.45 484.5 -10 -1031 51.50 485.0 -10 -1032 51.55 485.5 -10 -1033 51.60 486.0 -10 -1034 51.65 486.5 -10 -1035 51.70 487.0 -10 -1036 51.75 487.5 -10 -1037 51.80 488.0 -10 -1038 51.85 488.5 -10 -1039 51.90 489.0 -10 -1040 51.95 489.5 -10 -1041 52.00 490.0 -10 -1042 52.05 490.5 -10 -1043 52.10 491.0 -10 -1044 52.15 491.5 -10 -1045 52.20 492.0 -10 -1046 52.25 492.5 -10 -1047 52.30 493.0 -10 -1048 52.35 493.5 -10 -1049 52.40 494.0 -10 -1050 52.45 494.5 -10 -1051 52.50 495.0 -10 -1052 52.55 495.5 -10 -1053 52.60 496.0 -10 -1054 52.65 496.5 -10 -1055 52.70 497.0 -10 -1056 52.75 497.5 -10 -1057 52.80 498.0 -10 -1058 52.85 498.5 -10 -1059 52.90 499.0 -10 -1060 52.95 499.5 -10 -1061 53.00 500.0 -10 -1062 53.05 500.5 -10 -1063 53.10 501.0 -10 -1064 53.15 501.5 -10 -1065 53.20 502.0 -10 -1066 53.25 502.5 -10 -1067 53.30 503.0 -10 -1068 53.35 503.5 -10 -1069 53.40 504.0 -10 -1070 53.45 504.5 -10 -1071 53.50 505.0 -10 -1072 53.55 505.5 -10 -1073 53.60 506.0 -10 -1074 53.65 506.5 -10 -1075 53.70 507.0 -10 -1076 53.75 507.5 -10 -1077 53.80 508.0 -10 -1078 53.85 508.5 -10 -1079 53.90 509.0 -10 -1080 53.95 509.5 -10 -1081 54.00 510.0 -10 -1082 54.05 510.5 -10 -1083 54.10 511.0 -10 -1084 54.15 511.5 -10 -1085 54.20 512.0 -10 -1086 54.25 512.5 -10 -1087 54.30 513.0 -10 -1088 54.35 513.5 -10 -1089 54.40 514.0 -10 -1090 54.45 514.5 -10 -1091 54.50 515.0 -10 -1092 54.55 515.5 -10 -1093 54.60 516.0 -10 -1094 54.65 516.5 -10 -1095 54.70 517.0 -10 -1096 54.75 517.5 -10 -1097 54.80 518.0 -10 -1098 54.85 518.5 -10 -1099 54.90 519.0 -10 -1100 54.95 519.5 -10 -1101 55.00 520.0 -10 -1102 55.05 520.5 -10 -1103 55.10 521.0 -10 -1104 55.15 521.5 -10 -1105 55.20 522.0 -10 -1106 55.25 522.5 -10 -1107 55.30 523.0 -10 -1108 55.35 523.5 -10 -1109 55.40 524.0 -10 -1110 55.45 524.5 -10 -1111 55.50 525.0 -10 -1112 55.55 525.5 -10 -1113 55.60 526.0 -10 -1114 55.65 526.5 -10 -1115 55.70 527.0 -10 -1116 55.75 527.5 -10 -1117 55.80 528.0 -10 -1118 55.85 528.5 -10 -1119 55.90 529.0 -10 -1120 55.95 529.5 -10 -1121 56.00 530.0 -10 -1122 56.05 530.5 -10 -1123 56.10 531.0 -10 -1124 56.15 531.5 -10 -1125 56.20 532.0 -10 -1126 56.25 532.5 -10 -1127 56.30 533.0 -10 -1128 56.35 533.5 -10 -1129 56.40 534.0 -10 -1130 56.45 534.5 -10 -1131 56.50 535.0 -10 -1132 56.55 535.5 -10 -1133 56.60 536.0 -10 -1134 56.65 536.5 -10 -1135 56.70 537.0 -10 -1136 56.75 537.5 -10 -1137 56.80 538.0 -10 -1138 56.85 538.5 -10 -1139 56.90 539.0 -10 -1140 56.95 539.5 -10 -1141 57.00 540.0 -10 -1142 57.05 540.5 -10 -1143 57.10 541.0 -10 -1144 57.15 541.5 -10 -1145 57.20 542.0 -10 -1146 57.25 542.5 -10 -1147 57.30 543.0 -10 -1148 57.35 543.5 -10 -1149 57.40 544.0 -10 -1150 57.45 544.5 -10 -1151 57.50 545.0 -10 -1152 57.55 545.5 -10 -1153 57.60 546.0 -10 -1154 57.65 546.5 -10 -1155 57.70 547.0 -10 -1156 57.75 547.5 -10 -1157 57.80 548.0 -10 -1158 57.85 548.5 -10 -1159 57.90 549.0 -10 -1160 57.95 549.5 -10 -1161 58.00 550.0 -10 -1162 58.05 550.5 -10 -1163 58.10 551.0 -10 -1164 58.15 551.5 -10 -1165 58.20 552.0 -10 -1166 58.25 552.5 -10 -1167 58.30 553.0 -10 -1168 58.35 553.5 -10 -1169 58.40 554.0 -10 -1170 58.45 554.5 -10 -1171 58.50 555.0 -10 -1172 58.55 555.5 -10 -1173 58.60 556.0 -10 -1174 58.65 556.5 -10 -1175 58.70 557.0 -10 -1176 58.75 557.5 -10 -1177 58.80 558.0 -10 -1178 58.85 558.5 -10 -1179 58.90 559.0 -10 -1180 58.95 559.5 -10 -1181 59.00 560.0 -10 -1182 59.05 560.5 -10 -1183 59.10 561.0 -10 -1184 59.15 561.5 -10 -1185 59.20 562.0 -10 -1186 59.25 562.5 -10 -1187 59.30 563.0 -10 -1188 59.35 563.5 -10 -1189 59.40 564.0 -10 -1190 59.45 564.5 -10 -1191 59.50 565.0 -10 -1192 59.55 565.5 -10 -1193 59.60 566.0 -10 -1194 59.65 566.5 -10 -1195 59.70 567.0 -10 -1196 59.75 567.5 -10 -1197 59.80 568.0 -10 -1198 59.85 568.5 -10 -1199 59.90 569.0 -10 -1200 59.95 569.5 -10 -1201 60.00 570.0 -10 -1202 60.05 570.5 -10 -1203 60.10 571.0 -10 -1204 60.15 571.5 -10 -1205 60.20 572.0 -10 -1206 60.25 572.5 -10 -1207 60.30 573.0 -10 -1208 60.35 573.5 -10 -1209 60.40 574.0 -10 -1210 60.45 574.5 -10 -1211 60.50 575.0 -10 -1212 60.55 575.5 -10 -1213 60.60 576.0 -10 -1214 60.65 576.5 -10 -1215 60.70 577.0 -10 -1216 60.75 577.5 -10 -1217 60.80 578.0 -10 -1218 60.85 578.5 -10 -1219 60.90 579.0 -10 -1220 60.95 579.5 -10 -1221 61.00 580.0 -10 -1222 61.05 580.5 -10 -1223 61.10 581.0 -10 -1224 61.15 581.5 -10 -1225 61.20 582.0 -10 -1226 61.25 582.5 -10 -1227 61.30 583.0 -10 -1228 61.35 583.5 -10 -1229 61.40 584.0 -10 -1230 61.45 584.5 -10 -1231 61.50 585.0 -10 -1232 61.55 585.5 -10 -1233 61.60 586.0 -10 -1234 61.65 586.5 -10 -1235 61.70 587.0 -10 -1236 61.75 587.5 -10 -1237 61.80 588.0 -10 -1238 61.85 588.5 -10 -1239 61.90 589.0 -10 -1240 61.95 589.5 -10 -1241 62.00 590.0 -10 -1242 62.05 590.5 -10 -1243 62.10 591.0 -10 -1244 62.15 591.5 -10 -1245 62.20 592.0 -10 -1246 62.25 592.5 -10 -1247 62.30 593.0 -10 -1248 62.35 593.5 -10 -1249 62.40 594.0 -10 -1250 62.45 594.5 -10 -1251 62.50 595.0 -10 -1252 62.55 595.5 -10 -1253 62.60 596.0 -10 -1254 62.65 596.5 -10 -1255 62.70 597.0 -10 -1256 62.75 597.5 -10 -1257 62.80 598.0 -10 -1258 62.85 598.5 -10 -1259 62.90 599.0 -10 -1260 62.95 599.5 -10 -1261 63.00 600.0 -10 -1262 63.05 600.5 -10 -1263 63.10 601.0 -10 -1264 63.15 601.5 -10 -1265 63.20 602.0 -10 -1266 63.25 602.5 -10 -1267 63.30 603.0 -10 -1268 63.35 603.5 -10 -1269 63.40 604.0 -10 -1270 63.45 604.5 -10 -1271 63.50 605.0 -10 -1272 63.55 605.5 -10 -1273 63.60 606.0 -10 -1274 63.65 606.5 -10 -1275 63.70 607.0 -10 -1276 63.75 607.5 -10 -1277 63.80 608.0 -10 -1278 63.85 608.5 -10 -1279 63.90 609.0 -10 -1280 63.95 609.5 -10 -1281 64.00 610.0 -10 -1282 64.05 610.5 -10 -1283 64.10 611.0 -10 -1284 64.15 611.5 -10 -1285 64.20 612.0 -10 -1286 64.25 612.5 -10 -1287 64.30 613.0 -10 -1288 64.35 613.5 -10 -1289 64.40 614.0 -10 -1290 64.45 614.5 -10 -1291 64.50 615.0 -10 -1292 64.55 615.5 -10 -1293 64.60 616.0 -10 -1294 64.65 616.5 -10 -1295 64.70 617.0 -10 -1296 64.75 617.5 -10 -1297 64.80 618.0 -10 -1298 64.85 618.5 -10 -1299 64.90 619.0 -10 -1300 64.95 619.5 -10 -1301 65.00 620.0 -10 -1302 65.05 620.5 -10 -1303 65.10 621.0 -10 -1304 65.15 621.5 -10 -1305 65.20 622.0 -10 -1306 65.25 622.5 -10 -1307 65.30 623.0 -10 -1308 65.35 623.5 -10 -1309 65.40 624.0 -10 -1310 65.45 624.5 -10 -1311 65.50 625.0 -10 -1312 65.55 625.5 -10 -1313 65.60 626.0 -10 -1314 65.65 626.5 -10 -1315 65.70 627.0 -10 -1316 65.75 627.5 -10 -1317 65.80 628.0 -10 -1318 65.85 628.5 -10 -1319 65.90 629.0 -10 -1320 65.95 629.5 -10 -1321 66.00 630.0 -10 -1322 66.05 630.5 -10 -1323 66.10 631.0 -10 -1324 66.15 631.5 -10 -1325 66.20 632.0 -10 -1326 66.25 632.5 -10 -1327 66.30 633.0 -10 -1328 66.35 633.5 -10 -1329 66.40 634.0 -10 -1330 66.45 634.5 -10 -1331 66.50 635.0 -10 -1332 66.55 635.5 -10 -1333 66.60 636.0 -10 -1334 66.65 636.5 -10 -1335 66.70 637.0 -10 -1336 66.75 637.5 -10 -1337 66.80 638.0 -10 -1338 66.85 638.5 -10 -1339 66.90 639.0 -10 -1340 66.95 639.5 -10 -1341 67.00 640.0 -10 -1342 67.05 640.5 -10 -1343 67.10 641.0 -10 -1344 67.15 641.5 -10 -1345 67.20 642.0 -10 -1346 67.25 642.5 -10 -1347 67.30 643.0 -10 -1348 67.35 643.5 -10 -1349 67.40 644.0 -10 -1350 67.45 644.5 -10 -1351 67.50 645.0 -10 -1352 67.55 645.5 -10 -1353 67.60 646.0 -10 -1354 67.65 646.5 -10 -1355 67.70 647.0 -10 -1356 67.75 647.5 -10 -1357 67.80 648.0 -10 -1358 67.85 648.5 -10 -1359 67.90 649.0 -10 -1360 67.95 649.5 -10 -1361 68.00 650.0 -10 -1362 68.05 650.5 -10 -1363 68.10 651.0 -10 -1364 68.15 651.5 -10 -1365 68.20 652.0 -10 -1366 68.25 652.5 -10 -1367 68.30 653.0 -10 -1368 68.35 653.5 -10 -1369 68.40 654.0 -10 -1370 68.45 654.5 -10 -1371 68.50 655.0 -10 -1372 68.55 655.5 -10 -1373 68.60 656.0 -10 -1374 68.65 656.5 -10 -1375 68.70 657.0 -10 -1376 68.75 657.5 -10 -1377 68.80 658.0 -10 -1378 68.85 658.5 -10 -1379 68.90 659.0 -10 -1380 68.95 659.5 -10 -1381 69.00 660.0 -10 -1382 69.05 660.5 -10 -1383 69.10 661.0 -10 -1384 69.15 661.5 -10 -1385 69.20 662.0 -10 -1386 69.25 662.5 -10 -1387 69.30 663.0 -10 -1388 69.35 663.5 -10 -1389 69.40 664.0 -10 -1390 69.45 664.5 -10 -1391 69.50 665.0 -10 -1392 69.55 665.5 -10 -1393 69.60 666.0 -10 -1394 69.65 666.5 -10 -1395 69.70 667.0 -10 -1396 69.75 667.5 -10 -1397 69.80 668.0 -10 -1398 69.85 668.5 -10 -1399 69.90 669.0 -10 -1400 69.95 669.5 -10 -1401 70.00 670.0 -10 -1402 70.05 670.5 -10 -1403 70.10 671.0 -10 -1404 70.15 671.5 -10 -1405 70.20 672.0 -10 -1406 70.25 672.5 -10 -1407 70.30 673.0 -10 -1408 70.35 673.5 -10 -1409 70.40 674.0 -10 -1410 70.45 674.5 -10 -1411 70.50 675.0 -10 -1412 70.55 675.5 -10 -1413 70.60 676.0 -10 -1414 70.65 676.5 -10 -1415 70.70 677.0 -10 -1416 70.75 677.5 -10 -1417 70.80 678.0 -10 -1418 70.85 678.5 -10 -1419 70.90 679.0 -10 -1420 70.95 679.5 -10 -1421 71.00 680.0 -10 -1422 71.05 680.5 -10 -1423 71.10 681.0 -10 -1424 71.15 681.5 -10 -1425 71.20 682.0 -10 -1426 71.25 682.5 -10 -1427 71.30 683.0 -10 -1428 71.35 683.5 -10 -1429 71.40 684.0 -10 -1430 71.45 684.5 -10 -1431 71.50 685.0 -10 -1432 71.55 685.5 -10 -1433 71.60 686.0 -10 -1434 71.65 686.5 -10 -1435 71.70 687.0 -10 -1436 71.75 687.5 -10 -1437 71.80 688.0 -10 -1438 71.85 688.5 -10 -1439 71.90 689.0 -10 -1440 71.95 689.5 -10 -1441 72.00 690.0 -10 -1442 72.05 690.5 -10 -1443 72.10 691.0 -10 -1444 72.15 691.5 -10 -1445 72.20 692.0 -10 -1446 72.25 692.5 -10 -1447 72.30 693.0 -10 -1448 72.35 693.5 -10 -1449 72.40 694.0 -10 -1450 72.45 694.5 -10 -1451 72.50 695.0 -10 -1452 72.55 695.5 -10 -1453 72.60 696.0 -10 -1454 72.65 696.5 -10 -1455 72.70 697.0 -10 -1456 72.75 697.5 -10 -1457 72.80 698.0 -10 -1458 72.85 698.5 -10 -1459 72.90 699.0 -10 -1460 72.95 699.5 -10 -1461 73.00 700.0 -10 -1462 73.05 700.5 -10 -1463 73.10 701.0 -10 -1464 73.15 701.5 -10 -1465 73.20 702.0 -10 -1466 73.25 702.5 -10 -1467 73.30 703.0 -10 -1468 73.35 703.5 -10 -1469 73.40 704.0 -10 -1470 73.45 704.5 -10 -1471 73.50 705.0 -10 -1472 73.55 705.5 -10 -1473 73.60 706.0 -10 -1474 73.65 706.5 -10 -1475 73.70 707.0 -10 -1476 73.75 707.5 -10 -1477 73.80 708.0 -10 -1478 73.85 708.5 -10 -1479 73.90 709.0 -10 -1480 73.95 709.5 -10 -1481 74.00 710.0 -10 -1482 74.05 710.5 -10 -1483 74.10 711.0 -10 -1484 74.15 711.5 -10 -1485 74.20 712.0 -10 -1486 74.25 712.5 -10 -1487 74.30 713.0 -10 -1488 74.35 713.5 -10 -1489 74.40 714.0 -10 -1490 74.45 714.5 -10 -1491 74.50 715.0 -10 -1492 74.55 715.5 -10 -1493 74.60 716.0 -10 -1494 74.65 716.5 -10 -1495 74.70 717.0 -10 -1496 74.75 717.5 -10 -1497 74.80 718.0 -10 -1498 74.85 718.5 -10 -1499 74.90 719.0 -10 -1500 74.95 719.5 -10 -1501 75.00 720.0 -10 -1502 75.05 720.5 -10 -1503 75.10 721.0 -10 -1504 75.15 721.5 -10 -1505 75.20 722.0 -10 -1506 75.25 722.5 -10 -1507 75.30 723.0 -10 -1508 75.35 723.5 -10 -1509 75.40 724.0 -10 -1510 75.45 724.5 -10 -1511 75.50 725.0 -10 -1512 75.55 725.5 -10 -1513 75.60 726.0 -10 -1514 75.65 726.5 -10 -1515 75.70 727.0 -10 -1516 75.75 727.5 -10 -1517 75.80 728.0 -10 -1518 75.85 728.5 -10 -1519 75.90 729.0 -10 -1520 75.95 729.5 -10 -1521 76.00 730.0 -10 -1522 76.05 730.5 -10 -1523 76.10 731.0 -10 -1524 76.15 731.5 -10 -1525 76.20 732.0 -10 -1526 76.25 732.5 -10 -1527 76.30 733.0 -10 -1528 76.35 733.5 -10 -1529 76.40 734.0 -10 -1530 76.45 734.5 -10 -1531 76.50 735.0 -10 -1532 76.55 735.5 -10 -1533 76.60 736.0 -10 -1534 76.65 736.5 -10 -1535 76.70 737.0 -10 -1536 76.75 737.5 -10 -1537 76.80 738.0 -10 -1538 76.85 738.5 -10 -1539 76.90 739.0 -10 -1540 76.95 739.5 -10 -1541 77.00 740.0 -10 -1542 77.05 740.5 -10 -1543 77.10 741.0 -10 -1544 77.15 741.5 -10 -1545 77.20 742.0 -10 -1546 77.25 742.5 -10 -1547 77.30 743.0 -10 -1548 77.35 743.5 -10 -1549 77.40 744.0 -10 -1550 77.45 744.5 -10 -1551 77.50 745.0 -10 -1552 77.55 745.5 -10 -1553 77.60 746.0 -10 -1554 77.65 746.5 -10 -1555 77.70 747.0 -10 -1556 77.75 747.5 -10 -1557 77.80 748.0 -10 -1558 77.85 748.5 -10 -1559 77.90 749.0 -10 -1560 77.95 749.5 -10 -1561 78.00 750.0 -10 -1562 78.05 750.5 -10 -1563 78.10 751.0 -10 -1564 78.15 751.5 -10 -1565 78.20 752.0 -10 -1566 78.25 752.5 -10 -1567 78.30 753.0 -10 -1568 78.35 753.5 -10 -1569 78.40 754.0 -10 -1570 78.45 754.5 -10 -1571 78.50 755.0 -10 -1572 78.55 755.5 -10 -1573 78.60 756.0 -10 -1574 78.65 756.5 -10 -1575 78.70 757.0 -10 -1576 78.75 757.5 -10 -1577 78.80 758.0 -10 -1578 78.85 758.5 -10 -1579 78.90 759.0 -10 -1580 78.95 759.5 -10 -1581 79.00 760.0 -10 -1582 79.05 760.5 -10 -1583 79.10 761.0 -10 -1584 79.15 761.5 -10 -1585 79.20 762.0 -10 -1586 79.25 762.5 -10 -1587 79.30 763.0 -10 -1588 79.35 763.5 -10 -1589 79.40 764.0 -10 -1590 79.45 764.5 -10 -1591 79.50 765.0 -10 -1592 79.55 765.5 -10 -1593 79.60 766.0 -10 -1594 79.65 766.5 -10 -1595 79.70 767.0 -10 -1596 79.75 767.5 -10 -1597 79.80 768.0 -10 -1598 79.85 768.5 -10 -1599 79.90 769.0 -10 -1600 79.95 769.5 -10 -1601 80.00 770.0 -10 -1602 80.05 770.5 -10 -1603 80.10 771.0 -10 -1604 80.15 771.5 -10 -1605 80.20 772.0 -10 -1606 80.25 772.5 -10 -1607 80.30 773.0 -10 -1608 80.35 773.5 -10 -1609 80.40 774.0 -10 -1610 80.45 774.5 -10 -1611 80.50 775.0 -10 -1612 80.55 775.5 -10 -1613 80.60 776.0 -10 -1614 80.65 776.5 -10 -1615 80.70 777.0 -10 -1616 80.75 777.5 -10 -1617 80.80 778.0 -10 -1618 80.85 778.5 -10 -1619 80.90 779.0 -10 -1620 80.95 779.5 -10 -1621 81.00 780.0 -10 -1622 81.05 780.5 -10 -1623 81.10 781.0 -10 -1624 81.15 781.5 -10 -1625 81.20 782.0 -10 -1626 81.25 782.5 -10 -1627 81.30 783.0 -10 -1628 81.35 783.5 -10 -1629 81.40 784.0 -10 -1630 81.45 784.5 -10 -1631 81.50 785.0 -10 -1632 81.55 785.5 -10 -1633 81.60 786.0 -10 -1634 81.65 786.5 -10 -1635 81.70 787.0 -10 -1636 81.75 787.5 -10 -1637 81.80 788.0 -10 -1638 81.85 788.5 -10 -1639 81.90 789.0 -10 -1640 81.95 789.5 -10 -1641 82.00 790.0 -10 -1642 82.05 790.5 -10 -1643 82.10 791.0 -10 -1644 82.15 791.5 -10 -1645 82.20 792.0 -10 -1646 82.25 792.5 -10 -1647 82.30 793.0 -10 -1648 82.35 793.5 -10 -1649 82.40 794.0 -10 -1650 82.45 794.5 -10 -1651 82.50 795.0 -10 -1652 82.55 795.5 -10 -1653 82.60 796.0 -10 -1654 82.65 796.5 -10 -1655 82.70 797.0 -10 -1656 82.75 797.5 -10 -1657 82.80 798.0 -10 -1658 82.85 798.5 -10 -1659 82.90 799.0 -10 -1660 82.95 799.5 -10 -1661 83.00 800.0 -10 -1662 83.05 800.5 -10 -1663 83.10 801.0 -10 -1664 83.15 801.5 -10 -1665 83.20 802.0 -10 -1666 83.25 802.5 -10 -1667 83.30 803.0 -10 -1668 83.35 803.5 -10 -1669 83.40 804.0 -10 -1670 83.45 804.5 -10 -1671 83.50 805.0 -10 -1672 83.55 805.5 -10 -1673 83.60 806.0 -10 -1674 83.65 806.5 -10 -1675 83.70 807.0 -10 -1676 83.75 807.5 -10 -1677 83.80 808.0 -10 -1678 83.85 808.5 -10 -1679 83.90 809.0 -10 -1680 83.95 809.5 -10 -1681 84.00 810.0 -10 -1682 84.05 810.5 -10 -1683 84.10 811.0 -10 -1684 84.15 811.5 -10 -1685 84.20 812.0 -10 -1686 84.25 812.5 -10 -1687 84.30 813.0 -10 -1688 84.35 813.5 -10 -1689 84.40 814.0 -10 -1690 84.45 814.5 -10 -1691 84.50 815.0 -10 -1692 84.55 815.5 -10 -1693 84.60 816.0 -10 -1694 84.65 816.5 -10 -1695 84.70 817.0 -10 -1696 84.75 817.5 -10 -1697 84.80 818.0 -10 -1698 84.85 818.5 -10 -1699 84.90 819.0 -10 -1700 84.95 819.5 -10 -1701 85.00 820.0 -10 -1702 85.05 820.5 -10 -1703 85.10 821.0 -10 -1704 85.15 821.5 -10 -1705 85.20 822.0 -10 -1706 85.25 822.5 -10 -1707 85.30 823.0 -10 -1708 85.35 823.5 -10 -1709 85.40 824.0 -10 -1710 85.45 824.5 -10 -1711 85.50 825.0 -10 -1712 85.55 825.5 -10 -1713 85.60 826.0 -10 -1714 85.65 826.5 -10 -1715 85.70 827.0 -10 -1716 85.75 827.5 -10 -1717 85.80 828.0 -10 -1718 85.85 828.5 -10 -1719 85.90 829.0 -10 -1720 85.95 829.5 -10 -1721 86.00 830.0 -10 -1722 86.05 830.5 -10 -1723 86.10 831.0 -10 -1724 86.15 831.5 -10 -1725 86.20 832.0 -10 -1726 86.25 832.5 -10 -1727 86.30 833.0 -10 -1728 86.35 833.5 -10 -1729 86.40 834.0 -10 -1730 86.45 834.5 -10 -1731 86.50 835.0 -10 -1732 86.55 835.5 -10 -1733 86.60 836.0 -10 -1734 86.65 836.5 -10 -1735 86.70 837.0 -10 -1736 86.75 837.5 -10 -1737 86.80 838.0 -10 -1738 86.85 838.5 -10 -1739 86.90 839.0 -10 -1740 86.95 839.5 -10 -1741 87.00 840.0 -10 -1742 87.05 840.5 -10 -1743 87.10 841.0 -10 -1744 87.15 841.5 -10 -1745 87.20 842.0 -10 -1746 87.25 842.5 -10 -1747 87.30 843.0 -10 -1748 87.35 843.5 -10 -1749 87.40 844.0 -10 -1750 87.45 844.5 -10 -1751 87.50 845.0 -10 -1752 87.55 845.5 -10 -1753 87.60 846.0 -10 -1754 87.65 846.5 -10 -1755 87.70 847.0 -10 -1756 87.75 847.5 -10 -1757 87.80 848.0 -10 -1758 87.85 848.5 -10 -1759 87.90 849.0 -10 -1760 87.95 849.5 -10 -1761 88.00 850.0 -10 -1762 88.05 850.5 -10 -1763 88.10 851.0 -10 -1764 88.15 851.5 -10 -1765 88.20 852.0 -10 -1766 88.25 852.5 -10 -1767 88.30 853.0 -10 -1768 88.35 853.5 -10 -1769 88.40 854.0 -10 -1770 88.45 854.5 -10 -1771 88.50 855.0 -10 -1772 88.55 855.5 -10 -1773 88.60 856.0 -10 -1774 88.65 856.5 -10 -1775 88.70 857.0 -10 -1776 88.75 857.5 -10 -1777 88.80 858.0 -10 -1778 88.85 858.5 -10 -1779 88.90 859.0 -10 -1780 88.95 859.5 -10 -1781 89.00 860.0 -10 -1782 89.05 860.5 -10 -1783 89.10 861.0 -10 -1784 89.15 861.5 -10 -1785 89.20 862.0 -10 -1786 89.25 862.5 -10 -1787 89.30 863.0 -10 -1788 89.35 863.5 -10 -1789 89.40 864.0 -10 -1790 89.45 864.5 -10 -1791 89.50 865.0 -10 -1792 89.55 865.5 -10 -1793 89.60 866.0 -10 -1794 89.65 866.5 -10 -1795 89.70 867.0 -10 -1796 89.75 867.5 -10 -1797 89.80 868.0 -10 -1798 89.85 868.5 -10 -1799 89.90 869.0 -10 -1800 89.95 869.5 -10 -1801 90.00 870.0 -10 -1802 90.05 870.5 -10 -1803 90.10 871.0 -10 -1804 90.15 871.5 -10 -1805 90.20 872.0 -10 -1806 90.25 872.5 -10 -1807 90.30 873.0 -10 -1808 90.35 873.5 -10 -1809 90.40 874.0 -10 -1810 90.45 874.5 -10 -1811 90.50 875.0 -10 -1812 90.55 875.5 -10 -1813 90.60 876.0 -10 -1814 90.65 876.5 -10 -1815 90.70 877.0 -10 -1816 90.75 877.5 -10 -1817 90.80 878.0 -10 -1818 90.85 878.5 -10 -1819 90.90 879.0 -10 -1820 90.95 879.5 -10 -1821 91.00 880.0 -10 -1822 91.05 880.5 -10 -1823 91.10 881.0 -10 -1824 91.15 881.5 -10 -1825 91.20 882.0 -10 -1826 91.25 882.5 -10 -1827 91.30 883.0 -10 -1828 91.35 883.5 -10 -1829 91.40 884.0 -10 -1830 91.45 884.5 -10 -1831 91.50 885.0 -10 -1832 91.55 885.5 -10 -1833 91.60 886.0 -10 -1834 91.65 886.5 -10 -1835 91.70 887.0 -10 -1836 91.75 887.5 -10 -1837 91.80 888.0 -10 -1838 91.85 888.5 -10 -1839 91.90 889.0 -10 -1840 91.95 889.5 -10 -1841 92.00 890.0 -10 -1842 92.05 890.5 -10 -1843 92.10 891.0 -10 -1844 92.15 891.5 -10 -1845 92.20 892.0 -10 -1846 92.25 892.5 -10 -1847 92.30 893.0 -10 -1848 92.35 893.5 -10 -1849 92.40 894.0 -10 -1850 92.45 894.5 -10 -1851 92.50 895.0 -10 -1852 92.55 895.5 -10 -1853 92.60 896.0 -10 -1854 92.65 896.5 -10 -1855 92.70 897.0 -10 -1856 92.75 897.5 -10 -1857 92.80 898.0 -10 -1858 92.85 898.5 -10 -1859 92.90 899.0 -10 -1860 92.95 899.5 -10 -1861 93.00 900.0 -10 -1862 93.05 900.5 -10 -1863 93.10 901.0 -10 -1864 93.15 901.5 -10 -1865 93.20 902.0 -10 -1866 93.25 902.5 -10 -1867 93.30 903.0 -10 -1868 93.35 903.5 -10 -1869 93.40 904.0 -10 -1870 93.45 904.5 -10 -1871 93.50 905.0 -10 -1872 93.55 905.5 -10 -1873 93.60 906.0 -10 -1874 93.65 906.5 -10 -1875 93.70 907.0 -10 -1876 93.75 907.5 -10 -1877 93.80 908.0 -10 -1878 93.85 908.5 -10 -1879 93.90 909.0 -10 -1880 93.95 909.5 -10 -1881 94.00 910.0 -10 -1882 94.05 910.5 -10 -1883 94.10 911.0 -10 -1884 94.15 911.5 -10 -1885 94.20 912.0 -10 -1886 94.25 912.5 -10 -1887 94.30 913.0 -10 -1888 94.35 913.5 -10 -1889 94.40 914.0 -10 -1890 94.45 914.5 -10 -1891 94.50 915.0 -10 -1892 94.55 915.5 -10 -1893 94.60 916.0 -10 -1894 94.65 916.5 -10 -1895 94.70 917.0 -10 -1896 94.75 917.5 -10 -1897 94.80 918.0 -10 -1898 94.85 918.5 -10 -1899 94.90 919.0 -10 -1900 94.95 919.5 -10 -1901 95.00 920.0 -10 -1902 95.05 920.5 -10 -1903 95.10 921.0 -10 -1904 95.15 921.5 -10 -1905 95.20 922.0 -10 -1906 95.25 922.5 -10 -1907 95.30 923.0 -10 -1908 95.35 923.5 -10 -1909 95.40 924.0 -10 -1910 95.45 924.5 -10 -1911 95.50 925.0 -10 -1912 95.55 925.5 -10 -1913 95.60 926.0 -10 -1914 95.65 926.5 -10 -1915 95.70 927.0 -10 -1916 95.75 927.5 -10 -1917 95.80 928.0 -10 -1918 95.85 928.5 -10 -1919 95.90 929.0 -10 -1920 95.95 929.5 -10 -1921 96.00 930.0 -10 -1922 96.05 930.5 -10 -1923 96.10 931.0 -10 -1924 96.15 931.5 -10 -1925 96.20 932.0 -10 -1926 96.25 932.5 -10 -1927 96.30 933.0 -10 -1928 96.35 933.5 -10 -1929 96.40 934.0 -10 -1930 96.45 934.5 -10 -1931 96.50 935.0 -10 -1932 96.55 935.5 -10 -1933 96.60 936.0 -10 -1934 96.65 936.5 -10 -1935 96.70 937.0 -10 -1936 96.75 937.5 -10 -1937 96.80 938.0 -10 -1938 96.85 938.5 -10 -1939 96.90 939.0 -10 -1940 96.95 939.5 -10 -1941 97.00 940.0 -10 -1942 97.05 940.5 -10 -1943 97.10 941.0 -10 -1944 97.15 941.5 -10 -1945 97.20 942.0 -10 -1946 97.25 942.5 -10 -1947 97.30 943.0 -10 -1948 97.35 943.5 -10 -1949 97.40 944.0 -10 -1950 97.45 944.5 -10 -1951 97.50 945.0 -10 -1952 97.55 945.5 -10 -1953 97.60 946.0 -10 -1954 97.65 946.5 -10 -1955 97.70 947.0 -10 -1956 97.75 947.5 -10 -1957 97.80 948.0 -10 -1958 97.85 948.5 -10 -1959 97.90 949.0 -10 -1960 97.95 949.5 -10 -1961 98.00 950.0 -10 -1962 98.05 950.5 -10 -1963 98.10 951.0 -10 -1964 98.15 951.5 -10 -1965 98.20 952.0 -10 -1966 98.25 952.5 -10 -1967 98.30 953.0 -10 -1968 98.35 953.5 -10 -1969 98.40 954.0 -10 -1970 98.45 954.5 -10 -1971 98.50 955.0 -10 -1972 98.55 955.5 -10 -1973 98.60 956.0 -10 -1974 98.65 956.5 -10 -1975 98.70 957.0 -10 -1976 98.75 957.5 -10 -1977 98.80 958.0 -10 -1978 98.85 958.5 -10 -1979 98.90 959.0 -10 -1980 98.95 959.5 -10 -1981 99.00 960.0 -10 -1982 99.05 960.5 -10 -1983 99.10 961.0 -10 -1984 99.15 961.5 -10 -1985 99.20 962.0 -10 -1986 99.25 962.5 -10 -1987 99.30 963.0 -10 -1988 99.35 963.5 -10 -1989 99.40 964.0 -10 -1990 99.45 964.5 -10 -1991 99.50 965.0 -10 -1992 99.55 965.5 -10 -1993 99.60 966.0 -10 -1994 99.65 966.5 -10 -1995 99.70 967.0 -10 -1996 99.75 967.5 -10 -1997 99.80 968.0 -10 -1998 99.85 968.5 -10 -1999 99.90 969.0 -10 -2000 99.95 969.5 -10 -2001 100.00 970.0 -10 -2002 100.05 970.5 -10 -2003 100.10 971.0 -10 -2004 100.15 971.5 -10 -2005 100.20 972.0 -10 -2006 100.25 972.5 -10 -2007 100.30 973.0 -10 -2008 100.35 973.5 -10 -2009 100.40 974.0 -10 -2010 100.45 974.5 -10 -2011 100.50 975.0 -10 -2012 100.55 975.5 -10 -2013 100.60 976.0 -10 -2014 100.65 976.5 -10 -2015 100.70 977.0 -10 -2016 100.75 977.5 -10 -2017 100.80 978.0 -10 -2018 100.85 978.5 -10 -2019 100.90 979.0 -10 -2020 100.95 979.5 -10 -2021 101.00 980.0 -10 -2022 101.05 980.5 -10 -2023 101.10 981.0 -10 -2024 101.15 981.5 -10 -2025 101.20 982.0 -10 -2026 101.25 982.5 -10 -2027 101.30 983.0 -10 -2028 101.35 983.5 -10 -2029 101.40 984.0 -10 -2030 101.45 984.5 -10 -2031 101.50 985.0 -10 -2032 101.55 985.5 -10 -2033 101.60 986.0 -10 -2034 101.65 986.5 -10 -2035 101.70 987.0 -10 -2036 101.75 987.5 -10 -2037 101.80 988.0 -10 -2038 101.85 988.5 -10 -2039 101.90 989.0 -10 -2040 101.95 989.5 -10 -2041 102.00 990.0 -10 -2042 102.05 990.5 -10 -2043 102.10 991.0 -10 -2044 102.15 991.5 -10 -2045 102.20 992.0 -10 -2046 102.25 992.5 -10 -2047 102.30 993.0 -10 -2048 102.35 993.5 -10 -2049 102.40 994.0 -10 -2050 102.45 994.5 -10 -2051 102.50 995.0 -10 -2052 102.55 995.5 -10 -2053 102.60 996.0 -10 -2054 102.65 996.5 -10 -2055 102.70 997.0 -10 -2056 102.75 997.5 -10 -2057 102.80 998.0 -10 -2058 102.85 998.5 -10 -2059 102.90 999.0 -10 -2060 102.95 999.5 -10 -2061 103.00 1000.0 -10 -2062 103.05 1000.5 -10 -2063 103.10 1001.0 -10 -2064 103.15 1001.5 -10 -2065 103.20 1002.0 -10 -2066 103.25 1002.5 -10 -2067 103.30 1003.0 -10 -2068 103.35 1003.5 -10 -2069 103.40 1004.0 -10 -2070 103.45 1004.5 -10 -2071 103.50 1005.0 -10 -2072 103.55 1005.5 -10 -2073 103.60 1006.0 -10 -2074 103.65 1006.5 -10 -2075 103.70 1007.0 -10 -2076 103.75 1007.5 -10 -2077 103.80 1008.0 -10 -2078 103.85 1008.5 -10 -2079 103.90 1009.0 -10 -2080 103.95 1009.5 -10 -2081 104.00 1010.0 -10 -2082 104.05 1010.5 -10 -2083 104.10 1011.0 -10 -2084 104.15 1011.5 -10 -2085 104.20 1012.0 -10 -2086 104.25 1012.5 -10 -2087 104.30 1013.0 -10 -2088 104.35 1013.5 -10 -2089 104.40 1014.0 -10 -2090 104.45 1014.5 -10 -2091 104.50 1015.0 -10 -2092 104.55 1015.5 -10 -2093 104.60 1016.0 -10 -2094 104.65 1016.5 -10 -2095 104.70 1017.0 -10 -2096 104.75 1017.5 -10 -2097 104.80 1018.0 -10 -2098 104.85 1018.5 -10 -2099 104.90 1019.0 -10 -2100 104.95 1019.5 -10 -2101 105.00 1020.0 -10 -2102 105.05 1020.5 -10 -2103 105.10 1021.0 -10 -2104 105.15 1021.5 -10 -2105 105.20 1022.0 -10 -2106 105.25 1022.5 -10 -2107 105.30 1023.0 -10 -2108 105.35 1023.5 -10 -2109 105.40 1024.0 -10 -2110 105.45 1024.5 -10 -2111 105.50 1025.0 -10 -2112 105.55 1025.5 -10 -2113 105.60 1026.0 -10 -2114 105.65 1026.5 -10 -2115 105.70 1027.0 -10 -2116 105.75 1027.5 -10 -2117 105.80 1028.0 -10 -2118 105.85 1028.5 -10 -2119 105.90 1029.0 -10 -2120 105.95 1029.5 -10 -2121 106.00 1030.0 -10 -2122 106.05 1030.5 -10 -2123 106.10 1031.0 -10 -2124 106.15 1031.5 -10 -2125 106.20 1032.0 -10 -2126 106.25 1032.5 -10 -2127 106.30 1033.0 -10 -2128 106.35 1033.5 -10 -2129 106.40 1034.0 -10 -2130 106.45 1034.5 -10 -2131 106.50 1035.0 -10 -2132 106.55 1035.5 -10 -2133 106.60 1036.0 -10 -2134 106.65 1036.5 -10 -2135 106.70 1037.0 -10 -2136 106.75 1037.5 -10 -2137 106.80 1038.0 -10 -2138 106.85 1038.5 -10 -2139 106.90 1039.0 -10 -2140 106.95 1039.5 -10 -2141 107.00 1040.0 -10 -2142 107.05 1040.5 -10 -2143 107.10 1041.0 -10 -2144 107.15 1041.5 -10 -2145 107.20 1042.0 -10 -2146 107.25 1042.5 -10 -2147 107.30 1043.0 -10 -2148 107.35 1043.5 -10 -2149 107.40 1044.0 -10 -2150 107.45 1044.5 -10 -2151 107.50 1045.0 -10 -2152 107.55 1045.5 -10 -2153 107.60 1046.0 -10 -2154 107.65 1046.5 -10 -2155 107.70 1047.0 -10 -2156 107.75 1047.5 -10 -2157 107.80 1048.0 -10 -2158 107.85 1048.5 -10 -2159 107.90 1049.0 -10 -2160 107.95 1049.5 -10 -2161 108.00 1050.0 -10 -2162 108.05 1050.5 -10 -2163 108.10 1051.0 -10 -2164 108.15 1051.5 -10 -2165 108.20 1052.0 -10 -2166 108.25 1052.5 -10 -2167 108.30 1053.0 -10 -2168 108.35 1053.5 -10 -2169 108.40 1054.0 -10 -2170 108.45 1054.5 -10 -2171 108.50 1055.0 -10 -2172 108.55 1055.5 -10 -2173 108.60 1056.0 -10 -2174 108.65 1056.5 -10 -2175 108.70 1057.0 -10 -2176 108.75 1057.5 -10 -2177 108.80 1058.0 -10 -2178 108.85 1058.5 -10 -2179 108.90 1059.0 -10 -2180 108.95 1059.5 -10 -2181 109.00 1060.0 -10 -2182 109.05 1060.5 -10 -2183 109.10 1061.0 -10 -2184 109.15 1061.5 -10 -2185 109.20 1062.0 -10 -2186 109.25 1062.5 -10 -2187 109.30 1063.0 -10 -2188 109.35 1063.5 -10 -2189 109.40 1064.0 -10 -2190 109.45 1064.5 -10 -2191 109.50 1065.0 -10 -2192 109.55 1065.5 -10 -2193 109.60 1066.0 -10 -2194 109.65 1066.5 -10 -2195 109.70 1067.0 -10 -2196 109.75 1067.5 -10 -2197 109.80 1068.0 -10 -2198 109.85 1068.5 -10 -2199 109.90 1069.0 -10 -2200 109.95 1069.5 -10 -2201 110.00 1070.0 -10 -2202 110.05 1070.5 -10 -2203 110.10 1071.0 -10 -2204 110.15 1071.5 -10 -2205 110.20 1072.0 -10 -2206 110.25 1072.5 -10 -2207 110.30 1073.0 -10 -2208 110.35 1073.5 -10 -2209 110.40 1074.0 -10 -2210 110.45 1074.5 -10 -2211 110.50 1075.0 -10 -2212 110.55 1075.5 -10 -2213 110.60 1076.0 -10 -2214 110.65 1076.5 -10 -2215 110.70 1077.0 -10 -2216 110.75 1077.5 -10 -2217 110.80 1078.0 -10 -2218 110.85 1078.5 -10 -2219 110.90 1079.0 -10 -2220 110.95 1079.5 -10 -2221 111.00 1080.0 -10 -2222 111.05 1080.5 -10 -2223 111.10 1081.0 -10 -2224 111.15 1081.5 -10 -2225 111.20 1082.0 -10 -2226 111.25 1082.5 -10 -2227 111.30 1083.0 -10 -2228 111.35 1083.5 -10 -2229 111.40 1084.0 -10 -2230 111.45 1084.5 -10 -2231 111.50 1085.0 -10 -2232 111.55 1085.5 -10 -2233 111.60 1086.0 -10 -2234 111.65 1086.5 -10 -2235 111.70 1087.0 -10 -2236 111.75 1087.5 -10 -2237 111.80 1088.0 -10 -2238 111.85 1088.5 -10 -2239 111.90 1089.0 -10 -2240 111.95 1089.5 -10 -2241 112.00 1090.0 -10 -2242 112.05 1090.5 -10 -2243 112.10 1091.0 -10 -2244 112.15 1091.5 -10 -2245 112.20 1092.0 -10 -2246 112.25 1092.5 -10 -2247 112.30 1093.0 -10 -2248 112.35 1093.5 -10 -2249 112.40 1094.0 -10 -2250 112.45 1094.5 -10 -2251 112.50 1095.0 -10 -2252 112.55 1095.5 -10 -2253 112.60 1096.0 -10 -2254 112.65 1096.5 -10 -2255 112.70 1097.0 -10 -2256 112.75 1097.5 -10 -2257 112.80 1098.0 -10 -2258 112.85 1098.5 -10 -2259 112.90 1099.0 -10 -2260 112.95 1099.5 -10 -2261 113.00 1100.0 -10 -2262 113.05 1100.5 -10 -2263 113.10 1101.0 -10 -2264 113.15 1101.5 -10 -2265 113.20 1102.0 -10 -2266 113.25 1102.5 -10 -2267 113.30 1103.0 -10 -2268 113.35 1103.5 -10 -2269 113.40 1104.0 -10 -2270 113.45 1104.5 -10 -2271 113.50 1105.0 -10 -2272 113.55 1105.5 -10 -2273 113.60 1106.0 -10 -2274 113.65 1106.5 -10 -2275 113.70 1107.0 -10 -2276 113.75 1107.5 -10 -2277 113.80 1108.0 -10 -2278 113.85 1108.5 -10 -2279 113.90 1109.0 -10 -2280 113.95 1109.5 -10 -2281 114.00 1110.0 -10 -2282 114.05 1110.5 -10 -2283 114.10 1111.0 -10 -2284 114.15 1111.5 -10 -2285 114.20 1112.0 -10 -2286 114.25 1112.5 -10 -2287 114.30 1113.0 -10 -2288 114.35 1113.5 -10 -2289 114.40 1114.0 -10 -2290 114.45 1114.5 -10 -2291 114.50 1115.0 -10 -2292 114.55 1115.5 -10 -2293 114.60 1116.0 -10 -2294 114.65 1116.5 -10 -2295 114.70 1117.0 -10 -2296 114.75 1117.5 -10 -2297 114.80 1118.0 -10 -2298 114.85 1118.5 -10 -2299 114.90 1119.0 -10 -2300 114.95 1119.5 -10 -2301 115.00 1120.0 -10 -2302 115.05 1120.5 -10 -2303 115.10 1121.0 -10 -2304 115.15 1121.5 -10 -2305 115.20 1122.0 -10 -2306 115.25 1122.5 -10 -2307 115.30 1123.0 -10 -2308 115.35 1123.5 -10 -2309 115.40 1124.0 -10 -2310 115.45 1124.5 -10 -2311 115.50 1125.0 -10 -2312 115.55 1125.5 -10 -2313 115.60 1126.0 -10 -2314 115.65 1126.5 -10 -2315 115.70 1127.0 -10 -2316 115.75 1127.5 -10 -2317 115.80 1128.0 -10 -2318 115.85 1128.5 -10 -2319 115.90 1129.0 -10 -2320 115.95 1129.5 -10 -2321 116.00 1130.0 -10 -2322 116.05 1130.5 -10 -2323 116.10 1131.0 -10 -2324 116.15 1131.5 -10 -2325 116.20 1132.0 -10 -2326 116.25 1132.5 -10 -2327 116.30 1133.0 -10 -2328 116.35 1133.5 -10 -2329 116.40 1134.0 -10 -2330 116.45 1134.5 -10 -2331 116.50 1135.0 -10 -2332 116.55 1135.5 -10 -2333 116.60 1136.0 -10 -2334 116.65 1136.5 -10 -2335 116.70 1137.0 -10 -2336 116.75 1137.5 -10 -2337 116.80 1138.0 -10 -2338 116.85 1138.5 -10 -2339 116.90 1139.0 -10 -2340 116.95 1139.5 -10 -2341 117.00 1140.0 -10 -2342 117.05 1140.5 -10 -2343 117.10 1141.0 -10 -2344 117.15 1141.5 -10 -2345 117.20 1142.0 -10 -2346 117.25 1142.5 -10 -2347 117.30 1143.0 -10 -2348 117.35 1143.5 -10 -2349 117.40 1144.0 -10 -2350 117.45 1144.5 -10 -2351 117.50 1145.0 -10 -2352 117.55 1145.5 -10 -2353 117.60 1146.0 -10 -2354 117.65 1146.5 -10 -2355 117.70 1147.0 -10 -2356 117.75 1147.5 -10 -2357 117.80 1148.0 -10 -2358 117.85 1148.5 -10 -2359 117.90 1149.0 -10 -2360 117.95 1149.5 -10 -2361 118.00 1150.0 -10 -2362 118.05 1150.5 -10 -2363 118.10 1151.0 -10 -2364 118.15 1151.5 -10 -2365 118.20 1152.0 -10 -2366 118.25 1152.5 -10 -2367 118.30 1153.0 -10 -2368 118.35 1153.5 -10 -2369 118.40 1154.0 -10 -2370 118.45 1154.5 -10 -2371 118.50 1155.0 -10 -2372 118.55 1155.5 -10 -2373 118.60 1156.0 -10 -2374 118.65 1156.5 -10 -2375 118.70 1157.0 -10 -2376 118.75 1157.5 -10 -2377 118.80 1158.0 -10 -2378 118.85 1158.5 -10 -2379 118.90 1159.0 -10 -2380 118.95 1159.5 -10 -2381 119.00 1160.0 -10 -2382 119.05 1160.5 -10 -2383 119.10 1161.0 -10 -2384 119.15 1161.5 -10 -2385 119.20 1162.0 -10 -2386 119.25 1162.5 -10 -2387 119.30 1163.0 -10 -2388 119.35 1163.5 -10 -2389 119.40 1164.0 -10 -2390 119.45 1164.5 -10 -2391 119.50 1165.0 -10 -2392 119.55 1165.5 -10 -2393 119.60 1166.0 -10 -2394 119.65 1166.5 -10 -2395 119.70 1167.0 -10 -2396 119.75 1167.5 -10 -2397 119.80 1168.0 -10 -2398 119.85 1168.5 -10 -2399 119.90 1169.0 -10 -2400 119.95 1169.5 -10 -2401 120.00 1170.0 -10 -2402 120.05 1170.5 -10 -2403 120.10 1171.0 -10 -2404 120.15 1171.5 -10 -2405 120.20 1172.0 -10 -2406 120.25 1172.5 -10 -2407 120.30 1173.0 -10 -2408 120.35 1173.5 -10 -2409 120.40 1174.0 -10 -2410 120.45 1174.5 -10 -2411 120.50 1175.0 -10 -2412 120.55 1175.5 -10 -2413 120.60 1176.0 -10 -2414 120.65 1176.5 -10 -2415 120.70 1177.0 -10 -2416 120.75 1177.5 -10 -2417 120.80 1178.0 -10 -2418 120.85 1178.5 -10 -2419 120.90 1179.0 -10 -2420 120.95 1179.5 -10 -2421 121.00 1180.0 -10 -2422 121.05 1180.5 -10 -2423 121.10 1181.0 -10 -2424 121.15 1181.5 -10 -2425 121.20 1182.0 -10 -2426 121.25 1182.5 -10 -2427 121.30 1183.0 -10 -2428 121.35 1183.5 -10 -2429 121.40 1184.0 -10 -2430 121.45 1184.5 -10 -2431 121.50 1185.0 -10 -2432 121.55 1185.5 -10 -2433 121.60 1186.0 -10 -2434 121.65 1186.5 -10 -2435 121.70 1187.0 -10 -2436 121.75 1187.5 -10 -2437 121.80 1188.0 -10 -2438 121.85 1188.5 -10 -2439 121.90 1189.0 -10 -2440 121.95 1189.5 -10 -2441 122.00 1190.0 -10 -2442 122.05 1190.5 -10 -2443 122.10 1191.0 -10 -2444 122.15 1191.5 -10 -2445 122.20 1192.0 -10 -2446 122.25 1192.5 -10 -2447 122.30 1193.0 -10 -2448 122.35 1193.5 -10 -2449 122.40 1194.0 -10 -2450 122.45 1194.5 -10 -2451 122.50 1195.0 -10 -2452 122.55 1195.5 -10 -2453 122.60 1196.0 -10 -2454 122.65 1196.5 -10 -2455 122.70 1197.0 -10 -2456 122.75 1197.5 -10 -2457 122.80 1198.0 -10 -2458 122.85 1198.5 -10 -2459 122.90 1199.0 -10 -2460 122.95 1199.5 -10 -2461 123.00 1200.0 -10 -2462 123.05 1200.5 -10 -2463 123.10 1201.0 -10 -2464 123.15 1201.5 -10 -2465 123.20 1202.0 -10 -2466 123.25 1202.5 -10 -2467 123.30 1203.0 -10 -2468 123.35 1203.5 -10 -2469 123.40 1204.0 -10 -2470 123.45 1204.5 -10 -2471 123.50 1205.0 -10 -2472 123.55 1205.5 -10 -2473 123.60 1206.0 -10 -2474 123.65 1206.5 -10 -2475 123.70 1207.0 -10 -2476 123.75 1207.5 -10 -2477 123.80 1208.0 -10 -2478 123.85 1208.5 -10 -2479 123.90 1209.0 -10 -2480 123.95 1209.5 -10 -2481 124.00 1210.0 -10 -2482 124.05 1210.5 -10 -2483 124.10 1211.0 -10 -2484 124.15 1211.5 -10 -2485 124.20 1212.0 -10 -2486 124.25 1212.5 -10 -2487 124.30 1213.0 -10 -2488 124.35 1213.5 -10 -2489 124.40 1214.0 -10 -2490 124.45 1214.5 -10 -2491 124.50 1215.0 -10 -2492 124.55 1215.5 -10 -2493 124.60 1216.0 -10 -2494 124.65 1216.5 -10 -2495 124.70 1217.0 -10 -2496 124.75 1217.5 -10 -2497 124.80 1218.0 -10 -2498 124.85 1218.5 -10 -2499 124.90 1219.0 -10 -2500 124.95 1219.5 -10 -2501 125.00 1220.0 -10 -2502 125.05 1220.5 -10 -2503 125.10 1221.0 -10 -2504 125.15 1221.5 -10 -2505 125.20 1222.0 -10 -2506 125.25 1222.5 -10 -2507 125.30 1223.0 -10 -2508 125.35 1223.5 -10 -2509 125.40 1224.0 -10 -2510 125.45 1224.5 -10 -2511 125.50 1225.0 -10 -2512 125.55 1225.5 -10 -2513 125.60 1226.0 -10 -2514 125.65 1226.5 -10 -2515 125.70 1227.0 -10 -2516 125.75 1227.5 -10 -2517 125.80 1228.0 -10 -2518 125.85 1228.5 -10 -2519 125.90 1229.0 -10 -2520 125.95 1229.5 -10 -2521 126.00 1230.0 -10 -2522 126.05 1230.5 -10 -2523 126.10 1231.0 -10 -2524 126.15 1231.5 -10 -2525 126.20 1232.0 -10 -2526 126.25 1232.5 -10 -2527 126.30 1233.0 -10 -2528 126.35 1233.5 -10 -2529 126.40 1234.0 -10 -2530 126.45 1234.5 -10 -2531 126.50 1235.0 -10 -2532 126.55 1235.5 -10 -2533 126.60 1236.0 -10 -2534 126.65 1236.5 -10 -2535 126.70 1237.0 -10 -2536 126.75 1237.5 -10 -2537 126.80 1238.0 -10 -2538 126.85 1238.5 -10 -2539 126.90 1239.0 -10 -2540 126.95 1239.5 -10 -2541 127.00 1240.0 -10 -2542 127.05 1240.5 -10 -2543 127.10 1241.0 -10 -2544 127.15 1241.5 -10 -2545 127.20 1242.0 -10 -2546 127.25 1242.5 -10 -2547 127.30 1243.0 -10 -2548 127.35 1243.5 -10 -2549 127.40 1244.0 -10 -2550 127.45 1244.5 -10 -2551 127.50 1245.0 -10 -2552 127.55 1245.5 -10 -2553 127.60 1246.0 -10 -2554 127.65 1246.5 -10 -2555 127.70 1247.0 -10 -2556 127.75 1247.5 -10 -2557 127.80 1248.0 -10 -2558 127.85 1248.5 -10 -2559 127.90 1249.0 -10 -2560 127.95 1249.5 -10 -2561 128.00 1250.0 -10 -2562 128.05 1250.5 -10 -2563 128.10 1251.0 -10 -2564 128.15 1251.5 -10 -2565 128.20 1252.0 -10 -2566 128.25 1252.5 -10 -2567 128.30 1253.0 -10 -2568 128.35 1253.5 -10 -2569 128.40 1254.0 -10 -2570 128.45 1254.5 -10 -2571 128.50 1255.0 -10 -2572 128.55 1255.5 -10 -2573 128.60 1256.0 -10 -2574 128.65 1256.5 -10 -2575 128.70 1257.0 -10 -2576 128.75 1257.5 -10 -2577 128.80 1258.0 -10 -2578 128.85 1258.5 -10 -2579 128.90 1259.0 -10 -2580 128.95 1259.5 -10 -2581 129.00 1260.0 -10 -2582 129.05 1260.5 -10 -2583 129.10 1261.0 -10 -2584 129.15 1261.5 -10 -2585 129.20 1262.0 -10 -2586 129.25 1262.5 -10 -2587 129.30 1263.0 -10 -2588 129.35 1263.5 -10 -2589 129.40 1264.0 -10 -2590 129.45 1264.5 -10 -2591 129.50 1265.0 -10 -2592 129.55 1265.5 -10 -2593 129.60 1266.0 -10 -2594 129.65 1266.5 -10 -2595 129.70 1267.0 -10 -2596 129.75 1267.5 -10 -2597 129.80 1268.0 -10 -2598 129.85 1268.5 -10 -2599 129.90 1269.0 -10 -2600 129.95 1269.5 -10 -2601 130.00 1270.0 -10 -2602 130.05 1270.5 -10 -2603 130.10 1271.0 -10 -2604 130.15 1271.5 -10 -2605 130.20 1272.0 -10 -2606 130.25 1272.5 -10 -2607 130.30 1273.0 -10 -2608 130.35 1273.5 -10 -2609 130.40 1274.0 -10 -2610 130.45 1274.5 -10 -2611 130.50 1275.0 -10 -2612 130.55 1275.5 -10 -2613 130.60 1276.0 -10 -2614 130.65 1276.5 -10 -2615 130.70 1277.0 -10 -2616 130.75 1277.5 -10 -2617 130.80 1278.0 -10 -2618 130.85 1278.5 -10 -2619 130.90 1279.0 -10 -2620 130.95 1279.5 -10 -2621 131.00 1280.0 -10 -2622 131.05 1280.5 -10 -2623 131.10 1281.0 -10 -2624 131.15 1281.5 -10 -2625 131.20 1282.0 -10 -2626 131.25 1282.5 -10 -2627 131.30 1283.0 -10 -2628 131.35 1283.5 -10 -2629 131.40 1284.0 -10 -2630 131.45 1284.5 -10 -2631 131.50 1285.0 -10 -2632 131.55 1285.5 -10 -2633 131.60 1286.0 -10 -2634 131.65 1286.5 -10 -2635 131.70 1287.0 -10 -2636 131.75 1287.5 -10 -2637 131.80 1288.0 -10 -2638 131.85 1288.5 -10 -2639 131.90 1289.0 -10 -2640 131.95 1289.5 -10 -2641 132.00 1290.0 -10 -2642 132.05 1290.5 -10 -2643 132.10 1291.0 -10 -2644 132.15 1291.5 -10 -2645 132.20 1292.0 -10 -2646 132.25 1292.5 -10 -2647 132.30 1293.0 -10 -2648 132.35 1293.5 -10 -2649 132.40 1294.0 -10 -2650 132.45 1294.5 -10 -2651 132.50 1295.0 -10 -2652 132.55 1295.5 -10 -2653 132.60 1296.0 -10 -2654 132.65 1296.5 -10 -2655 132.70 1297.0 -10 -2656 132.75 1297.5 -10 -2657 132.80 1298.0 -10 -2658 132.85 1298.5 -10 -2659 132.90 1299.0 -10 -2660 132.95 1299.5 -10 -2661 133.00 1300.0 -10 -2662 133.05 1300.5 -10 -2663 133.10 1301.0 -10 -2664 133.15 1301.5 -10 -2665 133.20 1302.0 -10 -2666 133.25 1302.5 -10 -2667 133.30 1303.0 -10 -2668 133.35 1303.5 -10 -2669 133.40 1304.0 -10 -2670 133.45 1304.5 -10 -2671 133.50 1305.0 -10 -2672 133.55 1305.5 -10 -2673 133.60 1306.0 -10 -2674 133.65 1306.5 -10 -2675 133.70 1307.0 -10 -2676 133.75 1307.5 -10 -2677 133.80 1308.0 -10 -2678 133.85 1308.5 -10 -2679 133.90 1309.0 -10 -2680 133.95 1309.5 -10 -2681 134.00 1310.0 -10 -2682 134.05 1310.5 -10 -2683 134.10 1311.0 -10 -2684 134.15 1311.5 -10 -2685 134.20 1312.0 -10 -2686 134.25 1312.5 -10 -2687 134.30 1313.0 -10 -2688 134.35 1313.5 -10 -2689 134.40 1314.0 -10 -2690 134.45 1314.5 -10 -2691 134.50 1315.0 -10 -2692 134.55 1315.5 -10 -2693 134.60 1316.0 -10 -2694 134.65 1316.5 -10 -2695 134.70 1317.0 -10 -2696 134.75 1317.5 -10 -2697 134.80 1318.0 -10 -2698 134.85 1318.5 -10 -2699 134.90 1319.0 -10 -2700 134.95 1319.5 -10 -2701 135.00 1320.0 -10 -2702 135.05 1320.5 -10 -2703 135.10 1321.0 -10 -2704 135.15 1321.5 -10 -2705 135.20 1322.0 -10 -2706 135.25 1322.5 -10 -2707 135.30 1323.0 -10 -2708 135.35 1323.5 -10 -2709 135.40 1324.0 -10 -2710 135.45 1324.5 -10 -2711 135.50 1325.0 -10 -2712 135.55 1325.5 -10 -2713 135.60 1326.0 -10 -2714 135.65 1326.5 -10 -2715 135.70 1327.0 -10 -2716 135.75 1327.5 -10 -2717 135.80 1328.0 -10 -2718 135.85 1328.5 -10 -2719 135.90 1329.0 -10 -2720 135.95 1329.5 -10 -2721 136.00 1330.0 -10 -2722 136.05 1330.5 -10 -2723 136.10 1331.0 -10 -2724 136.15 1331.5 -10 -2725 136.20 1332.0 -10 -2726 136.25 1332.5 -10 -2727 136.30 1333.0 -10 -2728 136.35 1333.5 -10 -2729 136.40 1334.0 -10 -2730 136.45 1334.5 -10 -2731 136.50 1335.0 -10 -2732 136.55 1335.5 -10 -2733 136.60 1336.0 -10 -2734 136.65 1336.5 -10 -2735 136.70 1337.0 -10 -2736 136.75 1337.5 -10 -2737 136.80 1338.0 -10 -2738 136.85 1338.5 -10 -2739 136.90 1339.0 -10 -2740 136.95 1339.5 -10 -2741 137.00 1340.0 -10 -2742 137.05 1340.5 -10 -2743 137.10 1341.0 -10 -2744 137.15 1341.5 -10 -2745 137.20 1342.0 -10 -2746 137.25 1342.5 -10 -2747 137.30 1343.0 -10 -2748 137.35 1343.5 -10 -2749 137.40 1344.0 -10 -2750 137.45 1344.5 -10 -2751 137.50 1345.0 -10 -2752 137.55 1345.5 -10 -2753 137.60 1346.0 -10 -2754 137.65 1346.5 -10 -2755 137.70 1347.0 -10 -2756 137.75 1347.5 -10 -2757 137.80 1348.0 -10 -2758 137.85 1348.5 -10 -2759 137.90 1349.0 -10 -2760 137.95 1349.5 -10 -2761 138.00 1350.0 -10 -2762 138.05 1350.5 -10 -2763 138.10 1351.0 -10 -2764 138.15 1351.5 -10 -2765 138.20 1352.0 -10 -2766 138.25 1352.5 -10 -2767 138.30 1353.0 -10 -2768 138.35 1353.5 -10 -2769 138.40 1354.0 -10 -2770 138.45 1354.5 -10 -2771 138.50 1355.0 -10 -2772 138.55 1355.5 -10 -2773 138.60 1356.0 -10 -2774 138.65 1356.5 -10 -2775 138.70 1357.0 -10 -2776 138.75 1357.5 -10 -2777 138.80 1358.0 -10 -2778 138.85 1358.5 -10 -2779 138.90 1359.0 -10 -2780 138.95 1359.5 -10 -2781 139.00 1360.0 -10 -2782 139.05 1360.5 -10 -2783 139.10 1361.0 -10 -2784 139.15 1361.5 -10 -2785 139.20 1362.0 -10 -2786 139.25 1362.5 -10 -2787 139.30 1363.0 -10 -2788 139.35 1363.5 -10 -2789 139.40 1364.0 -10 -2790 139.45 1364.5 -10 -2791 139.50 1365.0 -10 -2792 139.55 1365.5 -10 -2793 139.60 1366.0 -10 -2794 139.65 1366.5 -10 -2795 139.70 1367.0 -10 -2796 139.75 1367.5 -10 -2797 139.80 1368.0 -10 -2798 139.85 1368.5 -10 -2799 139.90 1369.0 -10 -2800 139.95 1369.5 -10 -2801 140.00 1370.0 -10 -2802 140.05 1370.5 -10 -2803 140.10 1371.0 -10 -2804 140.15 1371.5 -10 -2805 140.20 1372.0 -10 -2806 140.25 1372.5 -10 -2807 140.30 1373.0 -10 -2808 140.35 1373.5 -10 -2809 140.40 1374.0 -10 -2810 140.45 1374.5 -10 -2811 140.50 1375.0 -10 -2812 140.55 1375.5 -10 -2813 140.60 1376.0 -10 -2814 140.65 1376.5 -10 -2815 140.70 1377.0 -10 -2816 140.75 1377.5 -10 -2817 140.80 1378.0 -10 -2818 140.85 1378.5 -10 -2819 140.90 1379.0 -10 -2820 140.95 1379.5 -10 -2821 141.00 1380.0 -10 -2822 141.05 1380.5 -10 -2823 141.10 1381.0 -10 -2824 141.15 1381.5 -10 -2825 141.20 1382.0 -10 -2826 141.25 1382.5 -10 -2827 141.30 1383.0 -10 -2828 141.35 1383.5 -10 -2829 141.40 1384.0 -10 -2830 141.45 1384.5 -10 -2831 141.50 1385.0 -10 -2832 141.55 1385.5 -10 -2833 141.60 1386.0 -10 -2834 141.65 1386.5 -10 -2835 141.70 1387.0 -10 -2836 141.75 1387.5 -10 -2837 141.80 1388.0 -10 -2838 141.85 1388.5 -10 -2839 141.90 1389.0 -10 -2840 141.95 1389.5 -10 -2841 142.00 1390.0 -10 -2842 142.05 1390.5 -10 -2843 142.10 1391.0 -10 -2844 142.15 1391.5 -10 -2845 142.20 1392.0 -10 -2846 142.25 1392.5 -10 -2847 142.30 1393.0 -10 -2848 142.35 1393.5 -10 -2849 142.40 1394.0 -10 -2850 142.45 1394.5 -10 -2851 142.50 1395.0 -10 -2852 142.55 1395.5 -10 -2853 142.60 1396.0 -10 -2854 142.65 1396.5 -10 -2855 142.70 1397.0 -10 -2856 142.75 1397.5 -10 -2857 142.80 1398.0 -10 -2858 142.85 1398.5 -10 -2859 142.90 1399.0 -10 -2860 142.95 1399.5 -10 -2861 143.00 1400.0 -10 -2862 143.05 1400.5 -10 -2863 143.10 1401.0 -10 -2864 143.15 1401.5 -10 -2865 143.20 1402.0 -10 -2866 143.25 1402.5 -10 -2867 143.30 1403.0 -10 -2868 143.35 1403.5 -10 -2869 143.40 1404.0 -10 -2870 143.45 1404.5 -10 -2871 143.50 1405.0 -10 -2872 143.55 1405.5 -10 -2873 143.60 1406.0 -10 -2874 143.65 1406.5 -10 -2875 143.70 1407.0 -10 -2876 143.75 1407.5 -10 -2877 143.80 1408.0 -10 -2878 143.85 1408.5 -10 -2879 143.90 1409.0 -10 -2880 143.95 1409.5 -10 -2881 144.00 1410.0 -10 -2882 144.05 1410.5 -10 -2883 144.10 1411.0 -10 -2884 144.15 1411.5 -10 -2885 144.20 1412.0 -10 -2886 144.25 1412.5 -10 -2887 144.30 1413.0 -10 -2888 144.35 1413.5 -10 -2889 144.40 1414.0 -10 -2890 144.45 1414.5 -10 -2891 144.50 1415.0 -10 -2892 144.55 1415.5 -10 -2893 144.60 1416.0 -10 -2894 144.65 1416.5 -10 -2895 144.70 1417.0 -10 -2896 144.75 1417.5 -10 -2897 144.80 1418.0 -10 -2898 144.85 1418.5 -10 -2899 144.90 1419.0 -10 -2900 144.95 1419.5 -10 -2901 145.00 1420.0 -10 -2902 145.05 1420.5 -10 -2903 145.10 1421.0 -10 -2904 145.15 1421.5 -10 -2905 145.20 1422.0 -10 -2906 145.25 1422.5 -10 -2907 145.30 1423.0 -10 -2908 145.35 1423.5 -10 -2909 145.40 1424.0 -10 -2910 145.45 1424.5 -10 -2911 145.50 1425.0 -10 -2912 145.55 1425.5 -10 -2913 145.60 1426.0 -10 -2914 145.65 1426.5 -10 -2915 145.70 1427.0 -10 -2916 145.75 1427.5 -10 -2917 145.80 1428.0 -10 -2918 145.85 1428.5 -10 -2919 145.90 1429.0 -10 -2920 145.95 1429.5 -10 -2921 146.00 1430.0 -10 -2922 146.05 1430.5 -10 -2923 146.10 1431.0 -10 -2924 146.15 1431.5 -10 -2925 146.20 1432.0 -10 -2926 146.25 1432.5 -10 -2927 146.30 1433.0 -10 -2928 146.35 1433.5 -10 -2929 146.40 1434.0 -10 -2930 146.45 1434.5 -10 -2931 146.50 1435.0 -10 -2932 146.55 1435.5 -10 -2933 146.60 1436.0 -10 -2934 146.65 1436.5 -10 -2935 146.70 1437.0 -10 -2936 146.75 1437.5 -10 -2937 146.80 1438.0 -10 -2938 146.85 1438.5 -10 -2939 146.90 1439.0 -10 -2940 146.95 1439.5 -10 -2941 147.00 1440.0 -10 -2942 147.05 1440.5 -10 -2943 147.10 1441.0 -10 -2944 147.15 1441.5 -10 -2945 147.20 1442.0 -10 -2946 147.25 1442.5 -10 -2947 147.30 1443.0 -10 -2948 147.35 1443.5 -10 -2949 147.40 1444.0 -10 -2950 147.45 1444.5 -10 -2951 147.50 1445.0 -10 -2952 147.55 1445.5 -10 -2953 147.60 1446.0 -10 -2954 147.65 1446.5 -10 -2955 147.70 1447.0 -10 -2956 147.75 1447.5 -10 -2957 147.80 1448.0 -10 -2958 147.85 1448.5 -10 -2959 147.90 1449.0 -10 -2960 147.95 1449.5 -10 -2961 148.00 1450.0 -10 -2962 148.05 1450.5 -10 -2963 148.10 1451.0 -10 -2964 148.15 1451.5 -10 -2965 148.20 1452.0 -10 -2966 148.25 1452.5 -10 -2967 148.30 1453.0 -10 -2968 148.35 1453.5 -10 -2969 148.40 1454.0 -10 -2970 148.45 1454.5 -10 -2971 148.50 1455.0 -10 -2972 148.55 1455.5 -10 -2973 148.60 1456.0 -10 -2974 148.65 1456.5 -10 -2975 148.70 1457.0 -10 -2976 148.75 1457.5 -10 -2977 148.80 1458.0 -10 -2978 148.85 1458.5 -10 -2979 148.90 1459.0 -10 -2980 148.95 1459.5 -10 -2981 149.00 1460.0 -10 -2982 149.05 1460.5 -10 -2983 149.10 1461.0 -10 -2984 149.15 1461.5 -10 -2985 149.20 1462.0 -10 -2986 149.25 1462.5 -10 -2987 149.30 1463.0 -10 -2988 149.35 1463.5 -10 -2989 149.40 1464.0 -10 -2990 149.45 1464.5 -10 -2991 149.50 1465.0 -10 -2992 149.55 1465.5 -10 -2993 149.60 1466.0 -10 -2994 149.65 1466.5 -10 -2995 149.70 1467.0 -10 -2996 149.75 1467.5 -10 -2997 149.80 1468.0 -10 -2998 149.85 1468.5 -10 -2999 149.90 1469.0 -10 -3000 149.95 1469.5 -10 -3001 150.00 1470.0 -10 -3002 150.05 1470.5 -10 -3003 150.10 1471.0 -10 -3004 150.15 1471.5 -10 -3005 150.20 1472.0 -10 -3006 150.25 1472.5 -10 -3007 150.30 1473.0 -10 -3008 150.35 1473.5 -10 -3009 150.40 1474.0 -10 -3010 150.45 1474.5 -10 -3011 150.50 1475.0 -10 -3012 150.55 1475.5 -10 -3013 150.60 1476.0 -10 -3014 150.65 1476.5 -10 -3015 150.70 1477.0 -10 -3016 150.75 1477.5 -10 -3017 150.80 1478.0 -10 -3018 150.85 1478.5 -10 -3019 150.90 1479.0 -10 -3020 150.95 1479.5 -10 -3021 151.00 1480.0 -10 -3022 151.05 1480.5 -10 -3023 151.10 1481.0 -10 -3024 151.15 1481.5 -10 -3025 151.20 1482.0 -10 -3026 151.25 1482.5 -10 -3027 151.30 1483.0 -10 -3028 151.35 1483.5 -10 -3029 151.40 1484.0 -10 -3030 151.45 1484.5 -10 -3031 151.50 1485.0 -10 -3032 151.55 1485.5 -10 -3033 151.60 1486.0 -10 -3034 151.65 1486.5 -10 -3035 151.70 1487.0 -10 -3036 151.75 1487.5 -10 -3037 151.80 1488.0 -10 -3038 151.85 1488.5 -10 -3039 151.90 1489.0 -10 -3040 151.95 1489.5 -10 -3041 152.00 1490.0 -10 -3042 152.05 1490.5 -10 -3043 152.10 1491.0 -10 -3044 152.15 1491.5 -10 -3045 152.20 1492.0 -10 -3046 152.25 1492.5 -10 -3047 152.30 1493.0 -10 -3048 152.35 1493.5 -10 -3049 152.40 1494.0 -10 -3050 152.45 1494.5 -10 -3051 152.50 1495.0 -10 -3052 152.55 1495.5 -10 -3053 152.60 1496.0 -10 -3054 152.65 1496.5 -10 -3055 152.70 1497.0 -10 -3056 152.75 1497.5 -10 -3057 152.80 1498.0 -10 -3058 152.85 1498.5 -10 -3059 152.90 1499.0 -10 -3060 152.95 1499.5 -10 -3061 153.00 1500.0 -10 -3062 153.05 1500.5 -10 -3063 153.10 1501.0 -10 -3064 153.15 1501.5 -10 -3065 153.20 1502.0 -10 -3066 153.25 1502.5 -10 -3067 153.30 1503.0 -10 -3068 153.35 1503.5 -10 -3069 153.40 1504.0 -10 -3070 153.45 1504.5 -10 -3071 153.50 1505.0 -10 -3072 153.55 1505.5 -10 -3073 153.60 1506.0 -10 -3074 153.65 1506.5 -10 -3075 153.70 1507.0 -10 -3076 153.75 1507.5 -10 -3077 153.80 1508.0 -10 -3078 153.85 1508.5 -10 -3079 153.90 1509.0 -10 -3080 153.95 1509.5 -10 -3081 154.00 1510.0 -10 -3082 154.05 1510.5 -10 -3083 154.10 1511.0 -10 -3084 154.15 1511.5 -10 -3085 154.20 1512.0 -10 -3086 154.25 1512.5 -10 -3087 154.30 1513.0 -10 -3088 154.35 1513.5 -10 -3089 154.40 1514.0 -10 -3090 154.45 1514.5 -10 -3091 154.50 1515.0 -10 -3092 154.55 1515.5 -10 -3093 154.60 1516.0 -10 -3094 154.65 1516.5 -10 -3095 154.70 1517.0 -10 -3096 154.75 1517.5 -10 -3097 154.80 1518.0 -10 -3098 154.85 1518.5 -10 -3099 154.90 1519.0 -10 -3100 154.95 1519.5 -10 -3101 155.00 1520.0 -10 -3102 155.05 1520.5 -10 -3103 155.10 1521.0 -10 -3104 155.15 1521.5 -10 -3105 155.20 1522.0 -10 -3106 155.25 1522.5 -10 -3107 155.30 1523.0 -10 -3108 155.35 1523.5 -10 -3109 155.40 1524.0 -10 -3110 155.45 1524.5 -10 -3111 155.50 1525.0 -10 -3112 155.55 1525.5 -10 -3113 155.60 1526.0 -10 -3114 155.65 1526.5 -10 -3115 155.70 1527.0 -10 -3116 155.75 1527.5 -10 -3117 155.80 1528.0 -10 -3118 155.85 1528.5 -10 -3119 155.90 1529.0 -10 -3120 155.95 1529.5 -10 -3121 156.00 1530.0 -10 -3122 156.05 1530.5 -10 -3123 156.10 1531.0 -10 -3124 156.15 1531.5 -10 -3125 156.20 1532.0 -10 -3126 156.25 1532.5 -10 -3127 156.30 1533.0 -10 -3128 156.35 1533.5 -10 -3129 156.40 1534.0 -10 -3130 156.45 1534.5 -10 -3131 156.50 1535.0 -10 -3132 156.55 1535.5 -10 -3133 156.60 1536.0 -10 -3134 156.65 1536.5 -10 -3135 156.70 1537.0 -10 -3136 156.75 1537.5 -10 -3137 156.80 1538.0 -10 -3138 156.85 1538.5 -10 -3139 156.90 1539.0 -10 -3140 156.95 1539.5 -10 -3141 157.00 1540.0 -10 -3142 157.05 1540.5 -10 -3143 157.10 1541.0 -10 -3144 157.15 1541.5 -10 -3145 157.20 1542.0 -10 -3146 157.25 1542.5 -10 -3147 157.30 1543.0 -10 -3148 157.35 1543.5 -10 -3149 157.40 1544.0 -10 -3150 157.45 1544.5 -10 -3151 157.50 1545.0 -10 -3152 157.55 1545.5 -10 -3153 157.60 1546.0 -10 -3154 157.65 1546.5 -10 -3155 157.70 1547.0 -10 -3156 157.75 1547.5 -10 -3157 157.80 1548.0 -10 -3158 157.85 1548.5 -10 -3159 157.90 1549.0 -10 -3160 157.95 1549.5 -10 -3161 158.00 1550.0 -10 -3162 158.05 1550.5 -10 -3163 158.10 1551.0 -10 -3164 158.15 1551.5 -10 -3165 158.20 1552.0 -10 -3166 158.25 1552.5 -10 -3167 158.30 1553.0 -10 -3168 158.35 1553.5 -10 -3169 158.40 1554.0 -10 -3170 158.45 1554.5 -10 -3171 158.50 1555.0 -10 -3172 158.55 1555.5 -10 -3173 158.60 1556.0 -10 -3174 158.65 1556.5 -10 -3175 158.70 1557.0 -10 -3176 158.75 1557.5 -10 -3177 158.80 1558.0 -10 -3178 158.85 1558.5 -10 -3179 158.90 1559.0 -10 -3180 158.95 1559.5 -10 -3181 159.00 1560.0 -10 -3182 159.05 1560.5 -10 -3183 159.10 1561.0 -10 -3184 159.15 1561.5 -10 -3185 159.20 1562.0 -10 -3186 159.25 1562.5 -10 -3187 159.30 1563.0 -10 -3188 159.35 1563.5 -10 -3189 159.40 1564.0 -10 -3190 159.45 1564.5 -10 -3191 159.50 1565.0 -10 -3192 159.55 1565.5 -10 -3193 159.60 1566.0 -10 -3194 159.65 1566.5 -10 -3195 159.70 1567.0 -10 -3196 159.75 1567.5 -10 -3197 159.80 1568.0 -10 -3198 159.85 1568.5 -10 -3199 159.90 1569.0 -10 -3200 159.95 1569.5 -10 -3201 160.00 1570.0 -10 -3202 160.05 1570.5 -10 -3203 160.10 1571.0 -10 -3204 160.15 1571.5 -10 -3205 160.20 1572.0 -10 -3206 160.25 1572.5 -10 -3207 160.30 1573.0 -10 -3208 160.35 1573.5 -10 -3209 160.40 1574.0 -10 -3210 160.45 1574.5 -10 -3211 160.50 1575.0 -10 -3212 160.55 1575.5 -10 -3213 160.60 1576.0 -10 -3214 160.65 1576.5 -10 -3215 160.70 1577.0 -10 -3216 160.75 1577.5 -10 -3217 160.80 1578.0 -10 -3218 160.85 1578.5 -10 -3219 160.90 1579.0 -10 -3220 160.95 1579.5 -10 -3221 161.00 1580.0 -10 -3222 161.05 1580.5 -10 -3223 161.10 1581.0 -10 -3224 161.15 1581.5 -10 -3225 161.20 1582.0 -10 -3226 161.25 1582.5 -10 -3227 161.30 1583.0 -10 -3228 161.35 1583.5 -10 -3229 161.40 1584.0 -10 -3230 161.45 1584.5 -10 -3231 161.50 1585.0 -10 -3232 161.55 1585.5 -10 -3233 161.60 1586.0 -10 -3234 161.65 1586.5 -10 -3235 161.70 1587.0 -10 -3236 161.75 1587.5 -10 -3237 161.80 1588.0 -10 -3238 161.85 1588.5 -10 -3239 161.90 1589.0 -10 -3240 161.95 1589.5 -10 -3241 162.00 1590.0 -10 -3242 162.05 1590.5 -10 -3243 162.10 1591.0 -10 -3244 162.15 1591.5 -10 -3245 162.20 1592.0 -10 -3246 162.25 1592.5 -10 -3247 162.30 1593.0 -10 -3248 162.35 1593.5 -10 -3249 162.40 1594.0 -10 -3250 162.45 1594.5 -10 -3251 162.50 1595.0 -10 -3252 162.55 1595.5 -10 -3253 162.60 1596.0 -10 -3254 162.65 1596.5 -10 -3255 162.70 1597.0 -10 -3256 162.75 1597.5 -10 -3257 162.80 1598.0 -10 -3258 162.85 1598.5 -10 -3259 162.90 1599.0 -10 -3260 162.95 1599.5 -10 -3261 163.00 1600.0 -10 -3262 163.05 1600.5 -10 -3263 163.10 1601.0 -10 -3264 163.15 1601.5 -10 -3265 163.20 1602.0 -10 -3266 163.25 1602.5 -10 -3267 163.30 1603.0 -10 -3268 163.35 1603.5 -10 -3269 163.40 1604.0 -10 -3270 163.45 1604.5 -10 -3271 163.50 1605.0 -10 -3272 163.55 1605.5 -10 -3273 163.60 1606.0 -10 -3274 163.65 1606.5 -10 -3275 163.70 1607.0 -10 -3276 163.75 1607.5 -10 -3277 163.80 1608.0 -10 -3278 163.85 1608.5 -10 -3279 163.90 1609.0 -10 -3280 163.95 1609.5 -10 -3281 164.00 1610.0 -10 -3282 164.05 1610.5 -10 -3283 164.10 1611.0 -10 -3284 164.15 1611.5 -10 -3285 164.20 1612.0 -10 -3286 164.25 1612.5 -10 -3287 164.30 1613.0 -10 -3288 164.35 1613.5 -10 -3289 164.40 1614.0 -10 -3290 164.45 1614.5 -10 -3291 164.50 1615.0 -10 -3292 164.55 1615.5 -10 -3293 164.60 1616.0 -10 -3294 164.65 1616.5 -10 -3295 164.70 1617.0 -10 -3296 164.75 1617.5 -10 -3297 164.80 1618.0 -10 -3298 164.85 1618.5 -10 -3299 164.90 1619.0 -10 -3300 164.95 1619.5 -10 -3301 165.00 1620.0 -10 -3302 165.05 1620.5 -10 -3303 165.10 1621.0 -10 -3304 165.15 1621.5 -10 -3305 165.20 1622.0 -10 -3306 165.25 1622.5 -10 -3307 165.30 1623.0 -10 -3308 165.35 1623.5 -10 -3309 165.40 1624.0 -10 -3310 165.45 1624.5 -10 -3311 165.50 1625.0 -10 -3312 165.55 1625.5 -10 -3313 165.60 1626.0 -10 -3314 165.65 1626.5 -10 -3315 165.70 1627.0 -10 -3316 165.75 1627.5 -10 -3317 165.80 1628.0 -10 -3318 165.85 1628.5 -10 -3319 165.90 1629.0 -10 -3320 165.95 1629.5 -10 -3321 166.00 1630.0 -10 -3322 166.05 1630.5 -10 -3323 166.10 1631.0 -10 -3324 166.15 1631.5 -10 -3325 166.20 1632.0 -10 -3326 166.25 1632.5 -10 -3327 166.30 1633.0 -10 -3328 166.35 1633.5 -10 -3329 166.40 1634.0 -10 -3330 166.45 1634.5 -10 -3331 166.50 1635.0 -10 -3332 166.55 1635.5 -10 -3333 166.60 1636.0 -10 -3334 166.65 1636.5 -10 -3335 166.70 1637.0 -10 -3336 166.75 1637.5 -10 -3337 166.80 1638.0 -10 -3338 166.85 1638.5 -10 -3339 166.90 1639.0 -10 -3340 166.95 1639.5 -10 -3341 167.00 1640.0 -10 -3342 167.05 1640.5 -10 -3343 167.10 1641.0 -10 -3344 167.15 1641.5 -10 -3345 167.20 1642.0 -10 -3346 167.25 1642.5 -10 -3347 167.30 1643.0 -10 -3348 167.35 1643.5 -10 -3349 167.40 1644.0 -10 -3350 167.45 1644.5 -10 -3351 167.50 1645.0 -10 -3352 167.55 1645.5 -10 -3353 167.60 1646.0 -10 -3354 167.65 1646.5 -10 -3355 167.70 1647.0 -10 -3356 167.75 1647.5 -10 -3357 167.80 1648.0 -10 -3358 167.85 1648.5 -10 -3359 167.90 1649.0 -10 -3360 167.95 1649.5 -10 -3361 168.00 1650.0 -10 -3362 168.05 1650.5 -10 -3363 168.10 1651.0 -10 -3364 168.15 1651.5 -10 -3365 168.20 1652.0 -10 -3366 168.25 1652.5 -10 -3367 168.30 1653.0 -10 -3368 168.35 1653.5 -10 -3369 168.40 1654.0 -10 -3370 168.45 1654.5 -10 -3371 168.50 1655.0 -10 -3372 168.55 1655.5 -10 -3373 168.60 1656.0 -10 -3374 168.65 1656.5 -10 -3375 168.70 1657.0 -10 -3376 168.75 1657.5 -10 -3377 168.80 1658.0 -10 -3378 168.85 1658.5 -10 -3379 168.90 1659.0 -10 -3380 168.95 1659.5 -10 -3381 169.00 1660.0 -10 -3382 169.05 1660.5 -10 -3383 169.10 1661.0 -10 -3384 169.15 1661.5 -10 -3385 169.20 1662.0 -10 -3386 169.25 1662.5 -10 -3387 169.30 1663.0 -10 -3388 169.35 1663.5 -10 -3389 169.40 1664.0 -10 -3390 169.45 1664.5 -10 -3391 169.50 1665.0 -10 -3392 169.55 1665.5 -10 -3393 169.60 1666.0 -10 -3394 169.65 1666.5 -10 -3395 169.70 1667.0 -10 -3396 169.75 1667.5 -10 -3397 169.80 1668.0 -10 -3398 169.85 1668.5 -10 -3399 169.90 1669.0 -10 -3400 169.95 1669.5 -10 -3401 170.00 1670.0 -10 -3402 170.05 1670.5 -10 -3403 170.10 1671.0 -10 -3404 170.15 1671.5 -10 -3405 170.20 1672.0 -10 -3406 170.25 1672.5 -10 -3407 170.30 1673.0 -10 -3408 170.35 1673.5 -10 -3409 170.40 1674.0 -10 -3410 170.45 1674.5 -10 -3411 170.50 1675.0 -10 -3412 170.55 1675.5 -10 -3413 170.60 1676.0 -10 -3414 170.65 1676.5 -10 -3415 170.70 1677.0 -10 -3416 170.75 1677.5 -10 -3417 170.80 1678.0 -10 -3418 170.85 1678.5 -10 -3419 170.90 1679.0 -10 -3420 170.95 1679.5 -10 -3421 171.00 1680.0 -10 -3422 171.05 1680.5 -10 -3423 171.10 1681.0 -10 -3424 171.15 1681.5 -10 -3425 171.20 1682.0 -10 -3426 171.25 1682.5 -10 -3427 171.30 1683.0 -10 -3428 171.35 1683.5 -10 -3429 171.40 1684.0 -10 -3430 171.45 1684.5 -10 -3431 171.50 1685.0 -10 -3432 171.55 1685.5 -10 -3433 171.60 1686.0 -10 -3434 171.65 1686.5 -10 -3435 171.70 1687.0 -10 -3436 171.75 1687.5 -10 -3437 171.80 1688.0 -10 -3438 171.85 1688.5 -10 -3439 171.90 1689.0 -10 -3440 171.95 1689.5 -10 -3441 172.00 1690.0 -10 -3442 172.05 1690.5 -10 -3443 172.10 1691.0 -10 -3444 172.15 1691.5 -10 -3445 172.20 1692.0 -10 -3446 172.25 1692.5 -10 -3447 172.30 1693.0 -10 -3448 172.35 1693.5 -10 -3449 172.40 1694.0 -10 -3450 172.45 1694.5 -10 -3451 172.50 1695.0 -10 -3452 172.55 1695.5 -10 -3453 172.60 1696.0 -10 -3454 172.65 1696.5 -10 -3455 172.70 1697.0 -10 -3456 172.75 1697.5 -10 -3457 172.80 1698.0 -10 -3458 172.85 1698.5 -10 -3459 172.90 1699.0 -10 -3460 172.95 1699.5 -10 -3461 173.00 1700.0 -10 -3462 173.05 1700.5 -10 -3463 173.10 1701.0 -10 -3464 173.15 1701.5 -10 -3465 173.20 1702.0 -10 -3466 173.25 1702.5 -10 -3467 173.30 1703.0 -10 -3468 173.35 1703.5 -10 -3469 173.40 1704.0 -10 -3470 173.45 1704.5 -10 -3471 173.50 1705.0 -10 -3472 173.55 1705.5 -10 -3473 173.60 1706.0 -10 -3474 173.65 1706.5 -10 -3475 173.70 1707.0 -10 -3476 173.75 1707.5 -10 -3477 173.80 1708.0 -10 -3478 173.85 1708.5 -10 -3479 173.90 1709.0 -10 -3480 173.95 1709.5 -10 -3481 174.00 1710.0 -10 -3482 174.05 1710.5 -10 -3483 174.10 1711.0 -10 -3484 174.15 1711.5 -10 -3485 174.20 1712.0 -10 -3486 174.25 1712.5 -10 -3487 174.30 1713.0 -10 -3488 174.35 1713.5 -10 -3489 174.40 1714.0 -10 -3490 174.45 1714.5 -10 -3491 174.50 1715.0 -10 -3492 174.55 1715.5 -10 -3493 174.60 1716.0 -10 -3494 174.65 1716.5 -10 -3495 174.70 1717.0 -10 -3496 174.75 1717.5 -10 -3497 174.80 1718.0 -10 -3498 174.85 1718.5 -10 -3499 174.90 1719.0 -10 -3500 174.95 1719.5 -10 -3501 175.00 1720.0 -10 -3502 175.05 1720.5 -10 -3503 175.10 1721.0 -10 -3504 175.15 1721.5 -10 -3505 175.20 1722.0 -10 -3506 175.25 1722.5 -10 -3507 175.30 1723.0 -10 -3508 175.35 1723.5 -10 -3509 175.40 1724.0 -10 -3510 175.45 1724.5 -10 -3511 175.50 1725.0 -10 -3512 175.55 1725.5 -10 -3513 175.60 1726.0 -10 -3514 175.65 1726.5 -10 -3515 175.70 1727.0 -10 -3516 175.75 1727.5 -10 -3517 175.80 1728.0 -10 -3518 175.85 1728.5 -10 -3519 175.90 1729.0 -10 -3520 175.95 1729.5 -10 -3521 176.00 1730.0 -10 -3522 176.05 1730.5 -10 -3523 176.10 1731.0 -10 -3524 176.15 1731.5 -10 -3525 176.20 1732.0 -10 -3526 176.25 1732.5 -10 -3527 176.30 1733.0 -10 -3528 176.35 1733.5 -10 -3529 176.40 1734.0 -10 -3530 176.45 1734.5 -10 -3531 176.50 1735.0 -10 -3532 176.55 1735.5 -10 -3533 176.60 1736.0 -10 -3534 176.65 1736.5 -10 -3535 176.70 1737.0 -10 -3536 176.75 1737.5 -10 -3537 176.80 1738.0 -10 -3538 176.85 1738.5 -10 -3539 176.90 1739.0 -10 -3540 176.95 1739.5 -10 -3541 177.00 1740.0 -10 -3542 177.05 1740.5 -10 -3543 177.10 1741.0 -10 -3544 177.15 1741.5 -10 -3545 177.20 1742.0 -10 -3546 177.25 1742.5 -10 -3547 177.30 1743.0 -10 -3548 177.35 1743.5 -10 -3549 177.40 1744.0 -10 -3550 177.45 1744.5 -10 -3551 177.50 1745.0 -10 -3552 177.55 1745.5 -10 -3553 177.60 1746.0 -10 -3554 177.65 1746.5 -10 -3555 177.70 1747.0 -10 -3556 177.75 1747.5 -10 -3557 177.80 1748.0 -10 -3558 177.85 1748.5 -10 -3559 177.90 1749.0 -10 -3560 177.95 1749.5 -10 -3561 178.00 1750.0 -10 -3562 178.05 1750.5 -10 -3563 178.10 1751.0 -10 -3564 178.15 1751.5 -10 -3565 178.20 1752.0 -10 -3566 178.25 1752.5 -10 -3567 178.30 1753.0 -10 -3568 178.35 1753.5 -10 -3569 178.40 1754.0 -10 -3570 178.45 1754.5 -10 -3571 178.50 1755.0 -10 -3572 178.55 1755.5 -10 -3573 178.60 1756.0 -10 -3574 178.65 1756.5 -10 -3575 178.70 1757.0 -10 -3576 178.75 1757.5 -10 -3577 178.80 1758.0 -10 -3578 178.85 1758.5 -10 -3579 178.90 1759.0 -10 -3580 178.95 1759.5 -10 -3581 179.00 1760.0 -10 -3582 179.05 1760.5 -10 -3583 179.10 1761.0 -10 -3584 179.15 1761.5 -10 -3585 179.20 1762.0 -10 -3586 179.25 1762.5 -10 -3587 179.30 1763.0 -10 -3588 179.35 1763.5 -10 -3589 179.40 1764.0 -10 -3590 179.45 1764.5 -10 -3591 179.50 1765.0 -10 -3592 179.55 1765.5 -10 -3593 179.60 1766.0 -10 -3594 179.65 1766.5 -10 -3595 179.70 1767.0 -10 -3596 179.75 1767.5 -10 -3597 179.80 1768.0 -10 -3598 179.85 1768.5 -10 -3599 179.90 1769.0 -10 -3600 179.95 1769.5 -10 -3601 180.00 1770.0 -10 -3602 180.05 1770.5 -10 -3603 180.10 1771.0 -10 -3604 180.15 1771.5 -10 -3605 180.20 1772.0 -10 -3606 180.25 1772.5 -10 -3607 180.30 1773.0 -10 -3608 180.35 1773.5 -10 -3609 180.40 1774.0 -10 -3610 180.45 1774.5 -10 -3611 180.50 1775.0 -10 -3612 180.55 1775.5 -10 -3613 180.60 1776.0 -10 -3614 180.65 1776.5 -10 -3615 180.70 1777.0 -10 -3616 180.75 1777.5 -10 -3617 180.80 1778.0 -10 -3618 180.85 1778.5 -10 -3619 180.90 1779.0 -10 -3620 180.95 1779.5 -10 -3621 181.00 1780.0 -10 -3622 181.05 1780.5 -10 -3623 181.10 1781.0 -10 -3624 181.15 1781.5 -10 -3625 181.20 1782.0 -10 -3626 181.25 1782.5 -10 -3627 181.30 1783.0 -10 -3628 181.35 1783.5 -10 -3629 181.40 1784.0 -10 -3630 181.45 1784.5 -10 -3631 181.50 1785.0 -10 -3632 181.55 1785.5 -10 -3633 181.60 1786.0 -10 -3634 181.65 1786.5 -10 -3635 181.70 1787.0 -10 -3636 181.75 1787.5 -10 -3637 181.80 1788.0 -10 -3638 181.85 1788.5 -10 -3639 181.90 1789.0 -10 -3640 181.95 1789.5 -10 -3641 182.00 1790.0 -10 -3642 182.05 1790.5 -10 -3643 182.10 1791.0 -10 -3644 182.15 1791.5 -10 -3645 182.20 1792.0 -10 -3646 182.25 1792.5 -10 -3647 182.30 1793.0 -10 -3648 182.35 1793.5 -10 -3649 182.40 1794.0 -10 -3650 182.45 1794.5 -10 -3651 182.50 1795.0 -10 -3652 182.55 1795.5 -10 -3653 182.60 1796.0 -10 -3654 182.65 1796.5 -10 -3655 182.70 1797.0 -10 -3656 182.75 1797.5 -10 -3657 182.80 1798.0 -10 -3658 182.85 1798.5 -10 -3659 182.90 1799.0 -10 -3660 182.95 1799.5 -10 -3661 183.00 1800.0 -10 -3662 183.05 1800.5 -10 -3663 183.10 1801.0 -10 -3664 183.15 1801.5 -10 -3665 183.20 1802.0 -10 -3666 183.25 1802.5 -10 -3667 183.30 1803.0 -10 -3668 183.35 1803.5 -10 -3669 183.40 1804.0 -10 -3670 183.45 1804.5 -10 -3671 183.50 1805.0 -10 -3672 183.55 1805.5 -10 -3673 183.60 1806.0 -10 -3674 183.65 1806.5 -10 -3675 183.70 1807.0 -10 -3676 183.75 1807.5 -10 -3677 183.80 1808.0 -10 -3678 183.85 1808.5 -10 -3679 183.90 1809.0 -10 -3680 183.95 1809.5 -10 -3681 184.00 1810.0 -10 -3682 184.05 1810.5 -10 -3683 184.10 1811.0 -10 -3684 184.15 1811.5 -10 -3685 184.20 1812.0 -10 -3686 184.25 1812.5 -10 -3687 184.30 1813.0 -10 -3688 184.35 1813.5 -10 -3689 184.40 1814.0 -10 -3690 184.45 1814.5 -10 -3691 184.50 1815.0 -10 -3692 184.55 1815.5 -10 -3693 184.60 1816.0 -10 -3694 184.65 1816.5 -10 -3695 184.70 1817.0 -10 -3696 184.75 1817.5 -10 -3697 184.80 1818.0 -10 -3698 184.85 1818.5 -10 -3699 184.90 1819.0 -10 -3700 184.95 1819.5 -10 -3701 185.00 1820.0 -10 -3702 185.05 1820.5 -10 -3703 185.10 1821.0 -10 -3704 185.15 1821.5 -10 -3705 185.20 1822.0 -10 -3706 185.25 1822.5 -10 -3707 185.30 1823.0 -10 -3708 185.35 1823.5 -10 -3709 185.40 1824.0 -10 -3710 185.45 1824.5 -10 -3711 185.50 1825.0 -10 -3712 185.55 1825.5 -10 -3713 185.60 1826.0 -10 -3714 185.65 1826.5 -10 -3715 185.70 1827.0 -10 -3716 185.75 1827.5 -10 -3717 185.80 1828.0 -10 -3718 185.85 1828.5 -10 -3719 185.90 1829.0 -10 -3720 185.95 1829.5 -10 -3721 186.00 1830.0 -10 -3722 186.05 1830.5 -10 -3723 186.10 1831.0 -10 -3724 186.15 1831.5 -10 -3725 186.20 1832.0 -10 -3726 186.25 1832.5 -10 -3727 186.30 1833.0 -10 -3728 186.35 1833.5 -10 -3729 186.40 1834.0 -10 -3730 186.45 1834.5 -10 -3731 186.50 1835.0 -10 -3732 186.55 1835.5 -10 -3733 186.60 1836.0 -10 -3734 186.65 1836.5 -10 -3735 186.70 1837.0 -10 -3736 186.75 1837.5 -10 -3737 186.80 1838.0 -10 -3738 186.85 1838.5 -10 -3739 186.90 1839.0 -10 -3740 186.95 1839.5 -10 -3741 187.00 1840.0 -10 -3742 187.05 1840.5 -10 -3743 187.10 1841.0 -10 -3744 187.15 1841.5 -10 -3745 187.20 1842.0 -10 -3746 187.25 1842.5 -10 -3747 187.30 1843.0 -10 -3748 187.35 1843.5 -10 -3749 187.40 1844.0 -10 -3750 187.45 1844.5 -10 -3751 187.50 1845.0 -10 -3752 187.55 1845.5 -10 -3753 187.60 1846.0 -10 -3754 187.65 1846.5 -10 -3755 187.70 1847.0 -10 -3756 187.75 1847.5 -10 -3757 187.80 1848.0 -10 -3758 187.85 1848.5 -10 -3759 187.90 1849.0 -10 -3760 187.95 1849.5 -10 -3761 188.00 1850.0 -10 -3762 188.05 1850.5 -10 -3763 188.10 1851.0 -10 -3764 188.15 1851.5 -10 -3765 188.20 1852.0 -10 -3766 188.25 1852.5 -10 -3767 188.30 1853.0 -10 -3768 188.35 1853.5 -10 -3769 188.40 1854.0 -10 -3770 188.45 1854.5 -10 -3771 188.50 1855.0 -10 -3772 188.55 1855.5 -10 -3773 188.60 1856.0 -10 -3774 188.65 1856.5 -10 -3775 188.70 1857.0 -10 -3776 188.75 1857.5 -10 -3777 188.80 1858.0 -10 -3778 188.85 1858.5 -10 -3779 188.90 1859.0 -10 -3780 188.95 1859.5 -10 -3781 189.00 1860.0 -10 -3782 189.05 1860.5 -10 -3783 189.10 1861.0 -10 -3784 189.15 1861.5 -10 -3785 189.20 1862.0 -10 -3786 189.25 1862.5 -10 -3787 189.30 1863.0 -10 -3788 189.35 1863.5 -10 -3789 189.40 1864.0 -10 -3790 189.45 1864.5 -10 -3791 189.50 1865.0 -10 -3792 189.55 1865.5 -10 -3793 189.60 1866.0 -10 -3794 189.65 1866.5 -10 -3795 189.70 1867.0 -10 -3796 189.75 1867.5 -10 -3797 189.80 1868.0 -10 -3798 189.85 1868.5 -10 -3799 189.90 1869.0 -10 -3800 189.95 1869.5 -10 -3801 190.00 1870.0 -10 -3802 190.05 1870.5 -10 -3803 190.10 1871.0 -10 -3804 190.15 1871.5 -10 -3805 190.20 1872.0 -10 -3806 190.25 1872.5 -10 -3807 190.30 1873.0 -10 -3808 190.35 1873.5 -10 -3809 190.40 1874.0 -10 -3810 190.45 1874.5 -10 -3811 190.50 1875.0 -10 -3812 190.55 1875.5 -10 -3813 190.60 1876.0 -10 -3814 190.65 1876.5 -10 -3815 190.70 1877.0 -10 -3816 190.75 1877.5 -10 -3817 190.80 1878.0 -10 -3818 190.85 1878.5 -10 -3819 190.90 1879.0 -10 -3820 190.95 1879.5 -10 -3821 191.00 1880.0 -10 -3822 191.05 1880.5 -10 -3823 191.10 1881.0 -10 -3824 191.15 1881.5 -10 -3825 191.20 1882.0 -10 -3826 191.25 1882.5 -10 -3827 191.30 1883.0 -10 -3828 191.35 1883.5 -10 -3829 191.40 1884.0 -10 -3830 191.45 1884.5 -10 -3831 191.50 1885.0 -10 -3832 191.55 1885.5 -10 -3833 191.60 1886.0 -10 -3834 191.65 1886.5 -10 -3835 191.70 1887.0 -10 -3836 191.75 1887.5 -10 -3837 191.80 1888.0 -10 -3838 191.85 1888.5 -10 -3839 191.90 1889.0 -10 -3840 191.95 1889.5 -10 -3841 192.00 1890.0 -10 -3842 192.05 1890.5 -10 -3843 192.10 1891.0 -10 -3844 192.15 1891.5 -10 -3845 192.20 1892.0 -10 -3846 192.25 1892.5 -10 -3847 192.30 1893.0 -10 -3848 192.35 1893.5 -10 -3849 192.40 1894.0 -10 -3850 192.45 1894.5 -10 -3851 192.50 1895.0 -10 -3852 192.55 1895.5 -10 -3853 192.60 1896.0 -10 -3854 192.65 1896.5 -10 -3855 192.70 1897.0 -10 -3856 192.75 1897.5 -10 -3857 192.80 1898.0 -10 -3858 192.85 1898.5 -10 -3859 192.90 1899.0 -10 -3860 192.95 1899.5 -10 -3861 193.00 1900.0 -10 -3862 193.05 1900.5 -10 -3863 193.10 1901.0 -10 -3864 193.15 1901.5 -10 -3865 193.20 1902.0 -10 -3866 193.25 1902.5 -10 -3867 193.30 1903.0 -10 -3868 193.35 1903.5 -10 -3869 193.40 1904.0 -10 -3870 193.45 1904.5 -10 -3871 193.50 1905.0 -10 -3872 193.55 1905.5 -10 -3873 193.60 1906.0 -10 -3874 193.65 1906.5 -10 -3875 193.70 1907.0 -10 -3876 193.75 1907.5 -10 -3877 193.80 1908.0 -10 -3878 193.85 1908.5 -10 -3879 193.90 1909.0 -10 -3880 193.95 1909.5 -10 -3881 194.00 1910.0 -10 -3882 194.05 1910.5 -10 -3883 194.10 1911.0 -10 -3884 194.15 1911.5 -10 -3885 194.20 1912.0 -10 -3886 194.25 1912.5 -10 -3887 194.30 1913.0 -10 -3888 194.35 1913.5 -10 -3889 194.40 1914.0 -10 -3890 194.45 1914.5 -10 -3891 194.50 1915.0 -10 -3892 194.55 1915.5 -10 -3893 194.60 1916.0 -10 -3894 194.65 1916.5 -10 -3895 194.70 1917.0 -10 -3896 194.75 1917.5 -10 -3897 194.80 1918.0 -10 -3898 194.85 1918.5 -10 -3899 194.90 1919.0 -10 -3900 194.95 1919.5 -10 -3901 195.00 1920.0 -10 -3902 195.05 1920.5 -10 -3903 195.10 1921.0 -10 -3904 195.15 1921.5 -10 -3905 195.20 1922.0 -10 -3906 195.25 1922.5 -10 -3907 195.30 1923.0 -10 -3908 195.35 1923.5 -10 -3909 195.40 1924.0 -10 -3910 195.45 1924.5 -10 -3911 195.50 1925.0 -10 -3912 195.55 1925.5 -10 -3913 195.60 1926.0 -10 -3914 195.65 1926.5 -10 -3915 195.70 1927.0 -10 -3916 195.75 1927.5 -10 -3917 195.80 1928.0 -10 -3918 195.85 1928.5 -10 -3919 195.90 1929.0 -10 -3920 195.95 1929.5 -10 -3921 196.00 1930.0 -10 -3922 196.05 1930.5 -10 -3923 196.10 1931.0 -10 -3924 196.15 1931.5 -10 -3925 196.20 1932.0 -10 -3926 196.25 1932.5 -10 -3927 196.30 1933.0 -10 -3928 196.35 1933.5 -10 -3929 196.40 1934.0 -10 -3930 196.45 1934.5 -10 -3931 196.50 1935.0 -10 -3932 196.55 1935.5 -10 -3933 196.60 1936.0 -10 -3934 196.65 1936.5 -10 -3935 196.70 1937.0 -10 -3936 196.75 1937.5 -10 -3937 196.80 1938.0 -10 -3938 196.85 1938.5 -10 -3939 196.90 1939.0 -10 -3940 196.95 1939.5 -10 -3941 197.00 1940.0 -10 -3942 197.05 1940.5 -10 -3943 197.10 1941.0 -10 -3944 197.15 1941.5 -10 -3945 197.20 1942.0 -10 -3946 197.25 1942.5 -10 -3947 197.30 1943.0 -10 -3948 197.35 1943.5 -10 -3949 197.40 1944.0 -10 -3950 197.45 1944.5 -10 -3951 197.50 1945.0 -10 -3952 197.55 1945.5 -10 -3953 197.60 1946.0 -10 -3954 197.65 1946.5 -10 -3955 197.70 1947.0 -10 -3956 197.75 1947.5 -10 -3957 197.80 1948.0 -10 -3958 197.85 1948.5 -10 -3959 197.90 1949.0 -10 -3960 197.95 1949.5 -10 -3961 198.00 1950.0 -10 -3962 198.05 1950.5 -10 -3963 198.10 1951.0 -10 -3964 198.15 1951.5 -10 -3965 198.20 1952.0 -10 -3966 198.25 1952.5 -10 -3967 198.30 1953.0 -10 -3968 198.35 1953.5 -10 -3969 198.40 1954.0 -10 -3970 198.45 1954.5 -10 -3971 198.50 1955.0 -10 -3972 198.55 1955.5 -10 -3973 198.60 1956.0 -10 -3974 198.65 1956.5 -10 -3975 198.70 1957.0 -10 -3976 198.75 1957.5 -10 -3977 198.80 1958.0 -10 -3978 198.85 1958.5 -10 -3979 198.90 1959.0 -10 -3980 198.95 1959.5 -10 -3981 199.00 1960.0 -10 -3982 199.05 1960.5 -10 -3983 199.10 1961.0 -10 -3984 199.15 1961.5 -10 -3985 199.20 1962.0 -10 -3986 199.25 1962.5 -10 -3987 199.30 1963.0 -10 -3988 199.35 1963.5 -10 -3989 199.40 1964.0 -10 -3990 199.45 1964.5 -10 -3991 199.50 1965.0 -10 -3992 199.55 1965.5 -10 -3993 199.60 1966.0 -10 -3994 199.65 1966.5 -10 -3995 199.70 1967.0 -10 -3996 199.75 1967.5 -10 -3997 199.80 1968.0 -10 -3998 199.85 1968.5 -10 -3999 199.90 1969.0 -10 -4000 199.95 1969.5 -10 -4001 200.00 1970.0 -10 diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.min b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.min deleted file mode 100644 index c8c28cd7a1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.min +++ /dev/null @@ -1,41 +0,0 @@ -######################################################### -# Example how to run this file: -# -# 1) Choose a ransom seed (in this case 141203) -# (or use `bash -c 'echo $RANDOM'`) -# -# 2) Then, from the shell, invoke LAMMPS to collapse the polymer: -# -# lmp_ubuntu_parallel -i run.in -var seed 141203 -# -######################################################### -# eg: -# time mpirun -np 2 lmp_ubuntu_parallel -i run.in.min -######################################################### - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -dump 1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz -thermo_style custom step pe etotal vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 100 #(time interval for printing out "thermo" data) - -# Now minimize the system: - -min_style quickmin -min_modify dmax 0.05 -minimize 1.0e-7 1.0e-8 30000 100000000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1 b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1 deleted file mode 100644 index bf129df04f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1 +++ /dev/null @@ -1,110 +0,0 @@ -# PREREQUISITES: You must run LAMMPS using "run.in.min" beforehand. -# (This will create the "system_after_min0.data" file needed below.) -######################################################### -# Run using: -# -# lmp_ubuntu_parallel -i run.in.stage1 -# -######################################################### -# GPUs: -# To enable gpu acceleration, make sure settings.in.init includes this line: -# package gpu force/neigh 0 0 1.0 (make sure it is not commented out.) -# ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings" -# files with "lj/cut/gpu" - - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_min.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -# DON'T MINIMIZE FIRST UNLESS YOU CHOOSE THE CORRECT INITIAL KbondC FORMULA -#thermo_style custom step pe etotal vol epair ebond eangle edihed -#thermo_modify norm no #(report total energy not energy / num_atoms) -#thermo 20 #(time interval for printing out "thermo" data) -#min_style sd -#min_modify dmax 0.05 -#minimize 1.0e-7 1.0e-8 20000 1000000 -#write_data system_after_min_t=0.data - - -mass * 1.0 -timestep 0.005 # "dt" -dump 1 all custom 25000 traj_stage1.lammpstrj id mol type x y z ix iy iz -reset_timestep 0 - - -# --- run the simulation --- - - -# set the velocity to zero -velocity all create 0.0 123456 - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Tstart Tstop tdamp randomseed - -fix fxlan all langevin 1.0 1.0 10.0 123456 - -# pstart pstop pdamp(time-units, 2000 iters usually) -#fix fxnph all nph x -0.000 -0.000 1.0 -fix fxnve all nve -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - -fix fxcenter all recenter 0.0 0.0 0.0 - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 1000 #(time interval for printing out "thermo" data) - -#balance dynamic x 20 1.0 -out tmp.balance -#balance x uniform - - -variable nloop1 loop 300 - - label loop1 - - print "############### LOOP ${nloop1} ###############" - - # Now, change the bond-strength between condensin monomers. - # From the Naumova et al Science 2013 paper (supp materials) - # "Two-stage model: linear compaction + axial compression" - # "First, random consecutive loops with L=100 monomers (see above) were - # introduced, and anchors of neighboring loops were brought together - # using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. - # To avoid abrupt motion of the loop anchors, the force was gradually - # turned on over the first 300000 timesteps, with k linearly increasing - # in time from 0 to 10 kT." - # Do this by changing the parameters in the force-field for these - # bonds. - # - # Formula used for "bond_style harmonic": - # Ubond(r) = k*(r-r0)^2 - # bondType style - #bond_coeff 1 harmonic 0.1 0.5 - - variable time equal step - variable KbondC equal $((v_time+1)*(10.0/300000.0)) - print "timestep = ${time}, KbondC = ${KbondC}" file KbondC_vs_time.dat - - #bond_coeff 1 harmonic ${KbondC} 0.5 - bond_coeff 1 harmonic ${KbondC} 0.5 - run 1000 - - next nloop1 - jump SELF loop1 - -write_data system_after_stage1.data - diff --git a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2 b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2 deleted file mode 100644 index e429fc8825..0000000000 --- a/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2 +++ /dev/null @@ -1,90 +0,0 @@ -# PREREQUISITES: You must run LAMMPS using "run.in.stage1" beforehand. -# (This will create the "system_after_stage1.data" file.) -######################################################### -# Run using: -# -# lmp_ubuntu_parallel -i run.in.stage2 -# -######################################################### -# eg: -# time mpirun -np 2 lmp_ubuntu_parallel -i run.in -var seed 1 -######################################################### -# GPUs: -# To enable gpu acceleration, make sure settings.in.init includes this line: -# package gpu force/neigh 0 0 1.0 (make sure it is not commented out.) -# ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings" -# files with "lj/cut/gpu" - - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_stage1.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -mass * 1.0 -timestep 0.005 # "dt" -dump 1 all custom 50000 traj_stage2.lammpstrj id mol type x y z ix iy iz -reset_timestep 300000 - - -# --- run the simulation --- - -# set the velocity to zero -velocity all create 0.0 123456 - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Tstart Tstop tdamp randomseed - -fix fxlan all langevin 1.0 1.0 10.0 123456 - -# pstart pstop pdamp(time-units, 2000 iters usually) -fix fxnve all nve -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - -fix fxcenter all recenter 0.0 0.0 0.0 - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 1000 #(time interval for printing out "thermo" data) - -#balance dynamic x 20 1.0 -out tmp.balance -#balance x uniform - -# atomTypes pairStyle epsilon sigma rcutoff -# 10nm-fiber -#pair_coeff 1 1 lj/cut 1.0 1.0 2.5 -#pair_coeff 2 2 lj/cut 1.0 1.0 2.5 -# 30nm fiber (4.25^(1/3)=1.6198059006387417) -pair_coeff 1 1 lj/cut 1.0 1.6198059006387417 4.049514751596854 -pair_coeff 2 2 lj/cut 1.0 1.6198059006387417 4.049514751596854 - - -# During stage 2, add attractive forces between all pairs of non-consecutive -# condensin anchors. These forces are stored in the table file below: -# bondType bondStyle filename label -bond_coeff 2 table table_bonds_stage2.dat STAGE2 - -# During stage 2, I assume the stage-1 bonds remain in place -# (They have length 0.5. -# After 300000 timesteps during stage 1, the "k" value should be 10.0.) - -# bondType bondStyle k r0 -bond_coeff 1 harmonic 10.0 0.5 - -timestep 0.005 -run 1700000 - -write_data system_after_stage2.data diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt deleted file mode 100644 index c3c4faecb1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt +++ /dev/null @@ -1,20 +0,0 @@ -# CG model of benzene where each molecule is represented as an ellipsoid -# and the intermolecular interactions are described with the Gay-Berne potential -# -# Do not expect realistic behaviour from this example. -# The long-range electrostatic interactions are missing. -# -# To build the files which LAMMPS needs, follow the instructions in -# README_setup.sh -# -# To run the simulation in LAMMPS, follow the instructions in: -# README_run.sh -# -# Finally, to view the simulation results in OVITO, follow the instructions in: -# README_visualization_OVITO.txt -# README_visualization_OVITO_ellipsoids.png -# -# -# This example was provided by Otello M. Roscion (U.Southampton) -# and Matteo Ricci(U.Bologna) Many thanks for editing and debugging -# moltemplate code to get this working! diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh deleted file mode 100755 index 91e79124e1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh +++ /dev/null @@ -1,20 +0,0 @@ -# --- Running LAMMPS --- -# -# The file "run.in.npt" is a LAMMPS -# input script which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - -lmp_mpi -i run.in.npt # simulation at constant pressure - -# (Note: The "lmp_mpi" program is also frequently called "lmp_ubuntu", -# and has many other names depending upon how it was compiled.) - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh deleted file mode 100755 index 3a5a6d2e67..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh +++ /dev/null @@ -1,19 +0,0 @@ -# Create LAMMPS input files this way: -cd moltemplate_files - - # Run moltemplate with the "-allow-wildcards" and "-nocheck" arguments - # as well as a custom -atomstyle - - moltemplate.sh -atomstyle "atomid atomtype flag density x y z" system.lt \ - -allow-wildcards -nocheck - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt deleted file mode 100644 index cd2498b1a1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt +++ /dev/null @@ -1,12 +0,0 @@ -You can visualize the trajectory (dump file) with the program OVITO (www.ovito.org). You will have to define few parameters, thought. Invoke ovito using: - -ovito traj.lammpstrj - -On the right panel of ovito, under the section "LAMMPS dump" click on the button "Edit column mapping" and enter the fields as specified in the attached png file. On the same panel, tick "File contains a time series" to display the entire trajectory. - -A screenshot of these settings is available: -README_visualization_OVITO_ellipsoids.png - - -Otello M. Roscioni -roscioni@gmail.com diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO_ellipsoids.png b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO_ellipsoids.png deleted file mode 100644 index 15e5e77c4b..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO_ellipsoids.png and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/benzene_cg_ellipsoid.png b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/benzene_cg_ellipsoid.png deleted file mode 100644 index 89629bde48..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/benzene_cg_ellipsoid.png and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=0.jpg b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=0.jpg deleted file mode 100644 index b3514f4c8a..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=0.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=14900.jpg b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=14900.jpg deleted file mode 100644 index 7c35039c01..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/images/t=14900.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/benzene_cg.lt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/benzene_cg.lt deleted file mode 100644 index 036847ea4a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/benzene_cg.lt +++ /dev/null @@ -1,62 +0,0 @@ -# CG model of benzene where each molecule is represented as an ellipsoid -# and the intermolecular interactions are described with the Gay-Berne potential -# -# Do not expect a physical behaviour from this sample: long-range electrostatic -# interactions are missing. -# -# Otello M. Roscioni -# roscioni@gmail.com - -# Run with the command: -# moltemplate.sh -atomstyle "atomid atomtype flag density x y z" system.lt -allow-wildcards -nocheck - - -BENZ { - - # atom-ID atom-type ellipsoidflag density x y z - write("Data Atoms"){ - $atom:ben @atom:b1 1 1.14337 0.0 0.0 0.0 - } - - # atom-ID width1 width2 width3 qw qx qy qz - write("Data Ellipsoids"){ - $atom:ben 6.3888 6.3888 3.1967 1.0 0.0 0.0 0.0 - } - - write_once("In Init") { - units real - atom_style ellipsoid - pair_style gayberne 1.0 1.0 -3.0 25.0 - pair_modify mix arithmetic - - # Neighbour list. (Can be overridden) - neighbor 1.0 bin - neigh_modify check yes one 5000 - } - - - write_once("In Settings") { - # Gay-Berne parameters. - pair_coeff @atom:b1 @atom:b1 1.0 3.7275 0.7797 0.7797 3.6200 0.7797 0.7797 3.6200 25.0 - } - - - write_once("In Settings") { # <-- append to "In Settings" - - # It's probably useful to put the following computes and settings here since - # I imagine that most people who use this model would find them useful: - - compute q all property/atom quatw quati quatj quatk - compute shape all property/atom shapex shapey shapez - compute temp_trasl all temp - compute temp_rototrasl all temp/asphere dof all - compute press_trasl all pressure temp_trasl - compute myMSD all msd com yes - - # Modify temperature to include ellipsoidal degrees of freedom. - thermo_modify temp temp_rototrasl - thermo_modify press press_trasl - } - -} #BENZ - diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/system.lt deleted file mode 100644 index 00d669063b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/moltemplate_files/system.lt +++ /dev/null @@ -1,24 +0,0 @@ -# Run with the command: -# moltemplate.sh -atomstyle "atomid atomtype flag density x y z" benzene_sample01.lt -allow-wildcards -nocheck - -import "benzene_cg.lt" - -# Specify the periodic boundary conditions: -write_once("Data Boundary") { - 0 35.0 xlo xhi - 0 35.0 ylo yhi - 0 35.0 zlo zhi -} - -bulk = new BENZ [5].move(7, 0, 0) - [5].move(0, 7, 0).rot(10,0,1,0) - [5].move(0, 0, 7) - -# NOTE: -# I included a .rot() rotation command above in order to demonstrate -# that moltemplate can control ellipsoid orientation as well as position. -# Unfortunately, this example may be difficult to understand. Explanation: -# When ".rot(10,0,1,0)" appears in the middle of a 3-D array declaration, -# it applies a rotation of 10 degrees around the y axis ("0,1,0", into the -# screen) each time the middle index ("j" in "BENZ[i][j][k]") increases by one. -# This will cause the k-columns to be twisted around the y axis as y increases. diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/run.in b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/run.in deleted file mode 100644 index 94ad81659b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/run.in +++ /dev/null @@ -1,37 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh (& packmol?) to create 3 files: -# system.data system.in.init system.in.settings -# -# See "README_setup.sh" for instructions how to use moltemplate.sh -# Note: This input script file only covers equilibration of the system. -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" -boundary p p p - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - -# Output: -thermo 100 -thermo_style custom step etotal evdwl ke pe temp press vol density & - c_myMSD[1] c_myMSD[2] c_myMSD[3] c_myMSD[4] cpu -dump 1 all custom 100 traj.lammpstrj & -id type x y z c_q[1] c_q[2] c_q[3] c_q[4] & -c_shape[1] c_shape[2] c_shape[3] & -angmomx angmomy angmomz - -# Dynamics: -timestep 10.0 -fix 2 all npt/asphere temp 300. 300. 1000. iso 1. 1. 10000. -fix_modify 2 press press_trasl -run 20000 diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README.txt b/tools/moltemplate/examples/coarse_grained/membrane+protein/README.txt deleted file mode 100644 index a2b9dc91eb..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/README.txt +++ /dev/null @@ -1,70 +0,0 @@ - This example shows how to put a protein (inclusion) in a - lipid bilayer mixture composed of two different lipids (DPPC and DLPC). - The DPPC lipid model is described here: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) - (The DLPC model is a truncated version of DPPC. Modifications discussed below.) - The protein model is described here: - G. Bellesia, AI Jewett, and J-E Shea, - Protein Science, Vol19 141-154 (2010) - ---- PREREQUISITES: --- - -1) This example requires the "dihedral_style fourier", which is currently -in the USER-MISC package. Build LAMMPS with this package enabled using - make yes-user-misc -before compiling LAMMPS. -(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.) - -2) This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then - a) download the "additional_lammps_code" from - http://moltemplate.org (upper-left corner menu) - b) unpack it - c) copy the .cpp and .h files to the src folding of your lammps installation. - d) (re)compile LAMMPS. - - ------ Details -------- - -This example contains a coarse-grained model of a 4-helix bundle protein -inserted into a lipid bilayer (made from a mixture of DPPC and DLPC). - - -- Protein Model: -- - -The coarse-grained protein is described in: - G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -Here we use the "AUF2" model described in that paper. -(The hydrophobic beads face outwards.) - - -- Memebrane Model: -- - -The DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -The bending stiffness of each lipid has been increased to compensate -for the additional disorder resulting from mixing two different types -of lipids together. (Otherwise pores appear.) -Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models -have not been carefully parameterized to reproduce the correct behavior in -a lipid bilayer mixture. - - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_WARNING.txt b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_WARNING.txt deleted file mode 100644 index f4b6763524..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_WARNING.txt +++ /dev/null @@ -1,10 +0,0 @@ -WARNING: - - This is not a realistic simulation of proteins in a lipid membrane. This -example was only intented to be a technical demonstration to show how to -combine totally different kinds of coarse-grained molecules (with different -kinds of force-fields) together in the same simulation in LAMMPS. Tuning the -force-field parameters to get realistic results was not the goal. I did -not take the extra time to do this. If you have suggestions for changes, -please email me (jewett.aij at gmail dot com). - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_run.sh deleted file mode 100755 index 29958f73a3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - -#or - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_setup.sh deleted file mode 100755 index ee7d9efdd7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg deleted file mode 100644 index 246ee54625..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=0ps_LR.jpg deleted file mode 100644 index fdbb446eed..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=0ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=0ps_no_pbc_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=0ps_no_pbc_LR.jpg deleted file mode 100644 index 142f3f706f..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=0ps_no_pbc_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=0ps_top_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=0ps_top_LR.jpg deleted file mode 100644 index 5d4b15b291..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=0ps_top_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=5000ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=5000ps_LR.jpg deleted file mode 100644 index 285389039d..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane+protein/images/membrane+protein_t=5000ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index 2e510ebd9e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,233 +0,0 @@ -# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle (or a 4-strand beta-barrel). -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0 - $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6 - $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2 - $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8 - $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4 - $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0 - $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6 - $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2 - $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8 - $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4 - $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0 - $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6 - $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2 - $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8 - $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4 - $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0 - $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44 - $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - - # ----- Now build a larger molecule using A16 and T3 ------- - - # Create a 4-Helix bundle. - # In this version, the hydrophobic beads are poing outward. - # I oriented them this way because I want to place this protein in a membrane. - # (There is another file in this directory containing alternate version - # of this same molecule with the hydrophobic beads pointing inward.) - - 4HelixInsideOut { - helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6) - - turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9) - turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0) - turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOut - - - # -------- Minor coordinates adjustment: ----------- - - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6 = 0.8) - - 4HelixInsideOut.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - - - # -------------- Force-Field Parameters ------------ - - # Units and force-field styles for this protein model - # (These can be overridden later.) - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - # --- Distance Units --- - # In this version of the model, sigma (the bond-length - # and particle diameter) is rounded to 4.8 Angstroms. - # - # --- Energy & Temperature Units --- - # In this protein model, "epsilon" represents the free energy - # bonus for bringing two hydrophobic amino acids together. - # Here I choose to set epsilon to 1.806551818181818 kCal/mole. - # This value was chosen so that a temperature of 300 Kelvin lies at - # 0.33 epsilon, which is the unfolding temperature of the marginally stable - # "ASF1" protein model from the Bellesia et al 2010 paper. - # This choice insures that both the "ASF1" model from that paper, - # as well as the much more stable "AUF2" protein we use here (which - # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin, - # in the bulk at least. (However it's not clear that these energy - # parameters will work well for a protein in membrane. Perhaps I'll - # run some tests and fine tune these parameters for this scenario.) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 4.8 1 -1 - pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - } - - # The exact value of the bond_coeff does not matter too much as long as - # it is "stiff enough". Here I use a softer bond spring than the one - # used in the paper so that I can increase the time step. - # I also use a relatively soft spring to constrain the bond angles. - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:1beadProtSci2010/backbone harmonic 10.0 4.8 - } - - - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # angle_coeff angleType anglestylename k theta0 - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 100.0 105.0 - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - # For a chain of sH and sL atoms, use the @dihedral:delta65_0 - # parameters. (This corresponds to the "AUF2" model from the - # Bellesia et. al 2010 paper.) - - @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * * - - # If "tN" (turn) atoms are present, use the @dihedral:turn parameters - - @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * * - } - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # --- Mass Units --- - # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down): - write_once("Data Masses") { - @atom:1beadProtSci2010/sH 100.0 - @atom:1beadProtSci2010/sL 100.0 - @atom:1beadProtSci2010/tN 100.0 - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt deleted file mode 100644 index 38b1b48f88..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt +++ /dev/null @@ -1,225 +0,0 @@ -### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ## -### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE## -# -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) - -import "1beadProtSci2010.lt" - -# We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. - - -1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier - # This way we don't have to start from scratch. We can - # use all the atom types and angle settings defined earlier - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0 - $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8 - $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6 - $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4 - $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2 - $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0 - $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8 - $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6 - $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4 - $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2 - $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0 - $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8 - $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6 - $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4 - $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2 - $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - # ----- Now build larger molecules using B16 and T3 ------- - - - 4SheetBarrel { - sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0) - sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0) - sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0) - sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # Below I define several alternate conformations of the"4HelixBundleInsideOut" - # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however. - - 4HelixBundle { - helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - - turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2) - turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9) - turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4) - - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixBundle - - - - - # --- alternate conformations (same molecule) ---- - - # In the following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixBundleLoose { - - helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # In following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixInsideOutLoose { - helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8) - turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2) - turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOutLoose - - - - - # In the following version, the 4 helices are arranged next to each other, - # side-by-side, in a planar conformation (instead of a compact bundle). - - 4HelixPlanar { - helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0) - helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0) - helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0) - helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8) - turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8) - turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixPlanar - - - # -------- Minor coordinates adjustment: ----------- - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6.0 = 0.8) - - 4SheetBarrel.scale(0.8) - 4HelixBundle.scale(0.8) - 4HelixBundleLoose.scale(0.8) - 4HelixInsideOutLoose.scale(0.8) - 4HelixPlanar.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt deleted file mode 100644 index 24be50aced..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt +++ /dev/null @@ -1,196 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# A truncated version of this lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer mixture. -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - #angle_style hybrid cosine/delta # <- used in the original article - angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - # harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper - # to attempt to compensate for the fact that here we are using a lipid - # mixture of DPPC and DLPC. (The mixture of lipids introduces a great deal - # of disorder into the bilayer which would not be present in a DPPC bilayer. - # This causes pores to form. Increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction between head beads from different types of lipids - # is (currently) repulsive: - pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - } # write_once("In Settings") - - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py deleted file mode 100755 index 1158a9cf75..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index e7f0fe462e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt deleted file mode 100644 index 3e521b0f90..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt +++ /dev/null @@ -1,178 +0,0 @@ -# Description: - -# This example shows how to put a protein (inclusion) in a -# lipid bilayer mixture composed of two different lipids (DPPC and DLPC). -# The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# The protein model is described here: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) -# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to -# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293 - -# Note: -# This example may require additional features to be added to LAMMPS. -# If LAMMPS complains about an "Invalid pair_style", then copy the code -# in the "additional_lammps_code" directory into your LAMMPS "src" directory -# and recompile LAMMPS. - - - -import "CGLipidBr2005.lt" - -using namespace CGLipidBr2005 - -# The "= new random" syntax chooses one of several molecules at random - -lipids = new random([DPPC, DLPC], [0.5,0.5], 1234) #"1234"=random_seed - [13].move(7.5, 0, 0) - [15].move(3.75, 6.49519, 0) # <-- hexagonal lattice - [2].rot(180, 1, 0, 0) # <-- 2 monolayers - -# Move all the lipds up to the center of the box - -lipids[*][*][*].move(0,0,75.0) - - - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. (Check by visualising in VMD.) - - -write_once("Data Boundary") { - 0 97.5 xlo xhi - 0 97.42785792 ylo yhi - 0 150.0 zlo zhi -} - - -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 15 rows (each row is aligned with the x-axis) -# 13 columns (aligned at a 60 degree angle from the x axis) -# The lattice spacing is 7.5 Angstroms. -# When wrapped onto a rectangular box, the dimensions of the system are: -# 13 * 7.5 Angstroms in the X direction -# 15 * 7.5*sqrt(3)/2 Angstroms in the Y direction - - - - - - - -# ------------------- protein inclusion --------------------- - -import "1beadProtSci2010.lt" - -using namespace 1beadProtSci2010 - -protein = new 4HelixInsideOut - -protein.move(45.0, 25.98076211, 75.0) - - -# Delete a hole in the membrane to create space for the protein. -# (In the future moltemplate will be able to avoid occlusion automatically.) - - -delete lipids[4][2][*] -delete lipids[6][2][*] -delete lipids[3-6][3][*] -delete lipids[3-5][4][*] -delete lipids[2-5][5][*] -delete lipids[2][6][*] -delete lipids[4][6][*] - - -# -------- interactions between protein and lipids ---------- - -# Note: All atom types must include the full path (the name of -# the namespace which defined them as well as the atom type name). -# (This is because we are no longer inside that namespace.) - - -write_once("In Settings") { - - # Interactions between the protein and lipid atoms are usually - # determined by mixing rules. However this is not possible some - # for atoms (such as the "int" atoms in the lipid model which - # interact using -1/r^2 attraction). Lorentz-Berthelot mixing - # rules do not make sense for these atoms so we must explicitly - # define their interaction with all other atoms. - - # i j pairstylename eps sig K L - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - # We want the interactions between hydrophobic residues and atoms in - # the interior of the lipid to be energetically similar to the attractive - # interactions between hydrophobic residues. (See 1beadProtSci2010.) - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - - # All other interactions between proteins and lipids are steric. - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - - # We also add an artificial attractive interaction between the - # turn residues of the protein and the lipid head groups in - # order to keep the protein upright. This might not be necessary - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - - # Add a weak attractive interaction between hydrophilic "sL" beads - # (Whose strength mimics the strength of interaction between tail beads - # in the lipid. This was absent from the original protein model. - # However without some kind of weak attraction between residues, - # the negative pressure in the interior of the bilayer membrane - # allways pulls the protein apart. Recall that in the membrane, - # the hydrophobic beads in the protein will face outwards towards the lipid - # tails leaving the hydrophilic amino acids of the protein in the interior. - # In reality, these polar groups form hydrogen bonds with each other.) - - pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.3286 6.0 0.4 -1 - - # However these hydrophilic amino acids are not attrected to - # the bilayer interior. - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - -} - - - - -# Finally, we must combine the two force-field styles which were used for -# the coarse-grained lipid and protein. To do that, we write one last time -# to the "In Init" section. When reading the "Init" section LAMMPS will -# read these commands last and this will override any earlier settings. - -write_once("In Init") { - # -- These styles override earlier settings -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid cosine/delta harmonic - dihedral_style hybrid fourier - improper_style none - pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" -} - diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 1.88 4272074.43377 27268725.7382 -95 1.9 3762612.01167 23764025.6584 -96 1.92 3318314.28383 20739619.609 -97 1.94 2930293.18879 18125675.4316 -98 1.96 2590946.89128 15863086.114 -99 1.98 2293763.15199 13901736.4186 -100 2.0 2033154.33079 12199063.3122 -101 2.02 1804318.68586 10718858.1296 -102 2.04 1603123.57305 9430268.02169 -103 2.06 1426006.91783 8306962.01537 -104 2.08 1269893.96121 7326433.30293 -105 2.1 1132126.79514 6469414.48445 -106 2.12 1010404.62602 5719386.63441 -107 2.14 902733.052344 5062166.44376 -108 2.16 807380.928986 4485558.44681 -109 2.18 722843.627253 3979061.59742 -110 2.2 647811.695319 3533621.30686 -111 2.22 581144.085827 3141419.57242 -112 2.24 521845.251959 2795697.07302 -113 2.26 469045.525153 2490602.13576 -114 2.28 421984.280794 2221062.32522 -115 2.3 379995.475978 1982675.10836 -116 2.32 342495.208369 1771614.62868 -117 2.34 308970.999537 1584552.10475 -118 2.36 278972.551763 1418587.76828 -119 2.38 252103.765513 1271192.59046 -120 2.4 228015.837009 1140158.32224 -121 2.42 206401.282366 1023554.60663 -122 2.44 186988.75765 919692.114521 -123 2.46 169538.563484 827090.818108 -124 2.48 153838.739168 744452.651831 -125 2.5 139701.665073 670637.92543 -126 2.52 126961.103835 604644.949624 -127 2.54 115469.620781 545592.416037 -128 2.56 105096.332511 492704.141327 -129 2.58 95724.9397832 445295.843157 -130 2.6 87252.0069441 402763.664479 -131 2.62 79585.4554502 364574.203947 -132 2.64 72643.2434671 330255.845328 -133 2.66 66352.2073932 299391.208536 -134 2.68 60647.0444312 271610.570248 -135 2.7 55469.4181565 246586.123584 -136 2.72 50767.1714483 224026.964698 -137 2.74 46493.633237 203674.709811 -138 2.76 42607.0073083 185299.659567 -139 2.78 39069.8329526 168697.439095 -140 2.8 35848.5085794 153686.051901 -141 2.82 32912.8705664 140103.294183 -142 2.84 30235.8206098 127804.483324 -143 2.86 27792.9956998 116660.460548 -144 2.88 25562.4755962 106555.833042 -145 2.9 23524.5233195 97387.4254387 -146 2.92 21661.3547409 89062.9145204 -147 2.94 19956.9338374 81499.6244039 -148 2.96 18396.7906059 74623.4624292 -149 2.98 16967.8589974 68367.9785194 -150 3.0 15658.3325568 62673.5329856 -151 3.02 14457.5357325 57486.5596649 -152 3.04 13355.809067 52758.912937 -153 3.06 12344.4066925 48447.2886046 -154 3.08 11415.4047444 44512.7098736 -155 3.1 10561.6194689 40920.0707567 -156 3.12 9776.5339459 37637.7301715 -157 3.14 9054.23247117 34637.1508274 -158 3.16 8389.34175838 31892.5777179 -159 3.18 7776.97821258 29380.7516608 -160 3.2 7212.7006167 27080.6538766 -161 3.22 6692.4676457 24973.2780793 -162 3.24 6212.59969004 23041.4269669 -163 3.26 5769.74452856 21269.5303734 -164 3.28 5360.84644195 19643.4826615 -165 3.3 4983.1184041 18150.4972204 -166 3.32 4634.01702836 16778.97618 -167 3.34 4311.21998136 15518.393672 -168 3.36 4012.60560869 14359.191159 -169 3.38 3736.23454428 13292.6835236 -170 3.4 3480.33310029 12310.9747549 -171 3.42 3243.27825585 11406.8822043 -172 3.44 3023.58408279 10573.8684961 -173 3.46 2819.88946345 9805.98028003 -174 3.48 2630.94697101 9097.79310596 -175 3.5 2455.61279669 8444.36177626 -176 3.52 2292.83761972 7841.17560602 -177 3.54 2141.65832756 7284.11808108 -178 3.56 2001.19050257 6769.43046025 -179 3.58 1870.62160083 6293.67891689 -180 3.6 1749.20475558 5853.72485855 -181 3.62 1636.25314534 5446.69810179 -182 3.64 1531.13487237 5069.97261409 -183 3.66 1433.26830277 4721.1445646 -184 3.68 1342.11782445 4398.01245332 -185 3.7 1257.18998347 4098.55911171 -186 3.72 1178.02996319 3820.93539003 -187 3.74 1104.21837425 3563.44536511 -188 3.76 1035.36832639 3324.53291993 -189 3.78 971.122756088 3102.76956138 -190 3.8 911.151986554 2896.84335615 -191 3.82 855.151498616 2705.54887715 -192 3.84 802.83989347 2527.77806329 -193 3.86 753.957029799 2362.51190574 -194 3.88 708.262319576 2208.81288195 -195 3.9 665.533168297 2065.81806693 -196 3.92 625.563546756 1932.73285812 -197 3.94 588.162682667 1808.82525631 -198 3.96 553.153861545 1693.42065104 -199 3.98 520.373327227 1585.89706361 -200 4.0 489.669273313 1485.68080556 -201 4.02 460.900917596 1392.24251449 -202 4.04 433.937652306 1305.09353282 -203 4.06 408.6582636 1223.78259822 -204 4.08 384.950214367 1147.89281764 -205 4.1 362.708984933 1077.03889938 -206 4.12 341.837466738 1010.86461999 -207 4.14 322.245404503 949.040505266 -208 4.16 303.848882793 891.261706073 -209 4.18 286.569853265 837.246052066 -210 4.2 270.33569919 786.732267446 -211 4.22 255.078834164 739.47833469 -212 4.24 240.736332164 695.259993326 -213 4.26 227.249586386 653.869362042 -214 4.28 214.563994495 615.113673492 -215 4.3 202.628668126 578.814112106 -216 4.32 191.396164684 544.804746089 -217 4.34 180.822239621 512.931545605 -218 4.36 170.865617553 483.051479815 -219 4.38 161.487780703 455.031686127 -220 4.4 152.652773286 428.748705595 -221 4.42 144.327020575 404.087778912 -222 4.44 136.479161479 380.942197972 -223 4.46 129.07989358 359.212708377 -224 4.48 122.101829632 338.806958688 -225 4.5 115.519364658 319.638992577 -226 4.52 109.308552789 301.628780369 -227 4.54 103.446993117 284.701786758 -228 4.56 97.9137238447 268.788571763 -229 4.58 92.6891241175 253.824422244 -230 4.6 87.7548229339 239.749011508 -231 4.62 83.0936146036 226.506084761 -232 4.64 78.6893802546 214.043168343 -233 4.66 74.5270149351 202.31130085 -234 4.68 70.5923598871 191.264784422 -235 4.7 66.8721396072 180.860954593 -236 4.72 63.353903336 171.05996726 -237 4.74 60.0259706488 161.824601429 -238 4.76 56.8773808439 153.120076496 -239 4.78 53.8978458491 144.913882966 -240 4.8 51.0777063884 137.175625538 -241 4.82 48.4078911713 129.876877635 -242 4.84 45.8798788842 122.991046476 -243 4.86 43.485662782 116.493247913 -244 4.88 41.2177176913 110.360190267 -245 4.9 39.0689692529 104.570066494 -246 4.92 37.0327652428 99.1024540566 -247 4.94 35.102848823 93.9382219092 -248 4.96 33.2733335874 89.05944408 -249 4.98 31.5386802724 84.4493193479 -250 5.0 29.8936750183 80.0920965658 -251 5.02 28.3334090704 75.9730052143 -252 5.04 26.8532598202 72.0781907976 -253 5.06 25.4488730938 68.3946547294 -254 5.08 24.116146599 64.9101983786 -255 5.1 22.8512144543 61.6133709734 -256 5.12 21.650432722 58.4934210835 -257 5.14 20.5103658787 55.5402514226 -258 5.16 19.4277741591 52.7443767307 -259 5.18 18.3996017121 50.0968845179 -260 5.2 17.4229655155 47.5893984632 -261 5.22 16.4951449988 45.2140442802 -262 5.24 15.6135723236 42.9634178757 -263 5.26 14.775823281 40.8305556374 -264 5.28 13.979608762 38.808906703 -265 5.3 13.2227667648 36.8923070701 -266 5.32 12.5032549016 35.0749554196 -267 5.34 11.8191433738 33.3513905323 -268 5.36 11.1686083831 31.7164701895 -269 5.38 10.5499259512 30.1653514539 -270 5.4 9.96146612005 28.693472236 -271 5.42 9.40168750976 27.2965340593 -272 5.44 8.86913220892 25.9704859397 -273 5.46 8.36242097742 24.7115093061 -274 5.48 7.88024874079 23.5160038893 -275 5.5 7.4213803577 22.3805745153 -276 5.52 6.98464664308 21.3020187412 -277 5.54 6.56894063048 20.2773152771 -278 5.56 6.1732140587 19.3036131423 -279 5.58 5.79647406826 18.3782215059 -280 5.6 5.43778009463 17.4986001669 -281 5.62 5.09624094585 16.6623506308 -282 5.64 4.77101205293 15.867207745 -283 5.66 4.46129288233 15.1110318537 -284 5.68 4.16632450031 14.3918014404 -285 5.7 3.88538727999 13.7076062261 -286 5.72 3.61779874199 13.0566406912 -287 5.74 3.36291152072 12.4371979973 -288 5.76 3.12011144838 11.8476642796 -289 5.78 2.8888157497 11.2865132882 -290 5.8 2.66847134042 10.7523013555 -291 5.82 2.45855322349 10.2436626676 -292 5.84 2.25856297681 9.7593048226 -293 5.86 2.06802732724 9.2980046552 -294 5.88 1.88649680546 8.85860431242 -295 5.9 1.71354447704 8.44000756375 -296 5.92 1.548764745 8.04117633127 -297 5.94 1.39177221978 7.66112742597 -298 5.96 1.24220065245 7.29892947717 -299 5.98 1.09970192753 6.9537000433 -300 6.0 0.963945111861 6.62460289254 -301 6.02 0.83461555631 6.31084544295 -302 6.04 0.711414047074 6.01167635216 -303 6.06 0.594056003831 5.72638324756 -304 6.08 0.482270721937 5.45429058822 -305 6.1 0.375800656137 5.19475765055 -306 6.12 0.274400743381 4.94717663025 -307 6.14 0.177837762511 4.71097085338 -308 6.16 0.0858897286772 4.48559308998 -309 6.18 -0.00165467948361 4.27052396409 -310 6.2 -0.0849966617872 4.06527045435 -311 6.22 -0.164327809314 3.8693644797 -312 6.24 -0.239830589745 3.68236156522 -313 6.26 -0.311678806773 3.50383958321 -314 6.28 -0.380038035049 3.33339756513 -315 6.3 -0.445066032049 3.17065458013 -316 6.32 -0.506913128135 3.0152486763 -317 6.34 -0.56572259604 2.866835881 -318 6.36 -0.621631000928 2.72508925658 -319 6.38 -0.674768532081 2.58969800863 -320 6.4 -0.725259317268 2.46036664323 -321 6.42 -0.773221720709 2.33681417085 -322 6.44 -0.818768625574 2.21877335375 -323 6.46 -0.862007701832 2.10598999469 -324 6.48 -0.90304166028 1.99822226439 -325 6.5 -0.941968493479 1.8952400656 -326 6.52 -0.978881704324 1.79682443166 -327 6.54 -1.01387052292 1.70276695755 -328 6.56 -1.04702011237 1.61286926168 -329 6.58 -1.07841176412 1.52694247655 -330 6.6 -1.10812308336 1.44480676668 -331 6.62 -1.13622816508 1.36629087245 -332 6.64 -1.1627977612 1.29123167801 -333 6.66 -1.18789943936 1.21947380239 -334 6.68 -1.21159773365 1.15086921208 -335 6.7 -1.23395428792 1.08527685416 -336 6.72 -1.25502799183 1.02256230873 -337 6.74 -1.27487511024 0.962597459596 -338 6.76 -1.2935494061 0.90526018218 -339 6.78 -1.31110225728 0.850434047748 -340 6.8 -1.32758276773 0.798008043011 -341 6.82 -1.34303787302 0.747876304295 -342 6.84 -1.35751244086 0.699937865467 -343 6.86 -1.3710493666 0.654096418865 -344 6.88 -1.38368966412 0.610260088543 -345 6.9 -1.3954725523 0.568341215144 -346 6.92 -1.40643553728 0.528256151786 -347 6.94 -1.41661449078 0.489925070364 -348 6.96 -1.42604372459 0.453271777711 -349 6.98 -1.43475606153 0.418223541087 -350 7.0 -1.44278290299 0.384710922497 -351 7.02 -1.45015429321 0.352667621378 -352 7.04 -1.45689898057 0.322030325194 -353 7.06 -1.46304447588 0.292738567537 -354 7.08 -1.46861710792 0.264734593325 -355 7.1 -1.47364207647 0.237963230734 -356 7.12 -1.47814350264 0.2123717695 -357 7.14 -1.482144477 0.187909845266 -358 7.16 -1.48566710537 0.16452932965 -359 7.18 -1.48873255248 0.142184225751 -360 7.2 -1.49136108362 0.120830568787 -361 7.22 -1.49357210429 0.100426331626 -362 7.24 -1.49538419809 0.0809313349308 -363 7.26 -1.4968151628 0.0623071617066 -364 7.28 -1.49788204479 0.044517076001 -365 7.3 -1.49860117187 0.0275259455594 -366 7.32 -1.49898818464 0.0113001682279 -367 7.34 -1.49905806636 -0.00419239808778 -368 7.36 -1.4988251715 -0.0189825020854 -369 7.38 -1.49830325295 -0.0330995625254 -370 7.4 -1.49750548803 -0.0465717286462 -371 7.42 -1.49644450327 -0.0594259376903 -372 7.44 -1.49513239812 -0.0716879696855 -373 7.46 -1.49358076759 -0.0833824996199 -374 7.48 -1.4918007238 -0.0945331471409 -375 7.5 -1.48980291663 -0.105162523901 -376 7.52 -1.48759755345 -0.115292278666 -377 7.54 -1.48519441791 -0.124943140307 -378 7.56 -1.48260288794 -0.13413495876 -379 7.58 -1.47983195293 -0.142886744076 -380 7.6 -1.47689023018 -0.151216703644 -381 7.62 -1.47378598053 -0.159142277674 -382 7.64 -1.47052712344 -0.166680173038 -383 7.66 -1.46712125128 -0.173846395532 -384 7.68 -1.46357564306 -0.180656280652 -385 7.7 -1.45989727753 -0.187124522948 -386 7.72 -1.45609284575 -0.193265204023 -387 7.74 -1.45216876302 -0.199091819249 -388 7.76 -1.4481311804 -0.204617303261 -389 7.78 -1.44398599566 -0.20985405428 -390 7.8 -1.43973886378 -0.214813957332 -391 7.82 -1.43539520696 -0.21950840641 -392 7.84 -1.43096022428 -0.223948325627 -393 7.86 -1.42643890087 -0.228144189416 -394 7.88 -1.42183601669 -0.232106041819 -395 7.9 -1.41715615498 -0.235843514899 -396 7.92 -1.41240371029 -0.239365846333 -397 7.94 -1.40758289625 -0.242681896213 -398 7.96 -1.40269775292 -0.245800163096 -399 7.98 -1.39775215386 -0.248728799339 -400 8.0 -1.39274981294 -0.251475625745 -401 8.02 -1.38769429081 -0.254048145572 -402 8.04 -1.3825890011 -0.256453557906 -403 8.06 -1.37743721643 -0.258698770453 -404 8.08 -1.37224207403 -0.260790411767 -405 8.1 -1.3670065813 -0.262734842931 -406 8.12 -1.36173362096 -0.264538168734 -407 8.14 -1.35642595614 -0.26620624836 -408 8.16 -1.35108623513 -0.267744705599 -409 8.18 -1.34571699603 -0.269158938625 -410 8.2 -1.34032067115 -0.270454129338 -411 8.22 -1.33489959126 -0.271635252315 -412 8.24 -1.32945598963 -0.272707083354 -413 8.26 -1.32399200593 -0.273674207668 -414 8.28 -1.31850968998 -0.274541027712 -415 8.3 -1.3130110053 -0.275311770682 -416 8.32 -1.30749783257 -0.275990495686 -417 8.34 -1.30197197291 -0.276581100614 -418 8.36 -1.29643515102 -0.277087328708 -419 8.38 -1.29088901827 -0.277512774857 -420 8.4 -1.28533515553 -0.277860891625 -421 8.42 -1.279775076 -0.278134995017 -422 8.44 -1.27421022789 -0.278338270004 -423 8.46 -1.26864199697 -0.27847377582 -424 8.48 -1.26307170904 -0.278544451025 -425 8.5 -1.25750063229 -0.278553118366 -426 8.52 -1.25192997959 -0.278502489422 -427 8.54 -1.24636091063 -0.27839516907 -428 8.56 -1.24079453406 -0.278233659745 -429 8.58 -1.23523190945 -0.27802036554 -430 8.6 -1.22967404925 -0.277757596126 -431 8.62 -1.22412192063 -0.277447570509 -432 8.64 -1.21857644724 -0.277092420635 -433 8.66 -1.21303851096 -0.276694194842 -434 8.68 -1.20750895348 -0.276254861174 -435 8.7 -1.20198857794 -0.275776310556 -436 8.72 -1.19647815038 -0.275260359835 -437 8.74 -1.19097840123 -0.274708754702 -438 8.76 -1.18549002669 -0.274123172492 -439 8.78 -1.18001369009 -0.273505224869 -440 8.8 -1.17455002313 -0.272856460401 -441 8.82 -1.16909962718 -0.272178367032 -442 8.84 -1.16366307443 -0.271472374453 -443 8.86 -1.15824090903 -0.270739856375 -444 8.88 -1.1528336482 -0.269982132713 -445 8.9 -1.14744178329 -0.269200471678 -446 8.92 -1.14206578078 -0.26839609179 -447 8.94 -1.13670608326 -0.267570163805 -448 8.96 -1.13136311038 -0.266723812565 -449 8.98 -1.1260372597 -0.26585811878 -450 9.0 -1.12072890764 -0.264974120729 -451 9.02 -1.11543841024 -0.2640728159 -452 9.04 -1.11016610399 -0.263155162565 -453 9.06 -1.10491230659 -0.262222081284 -454 9.08 -1.09967731769 -0.261274456364 -455 9.1 -1.09446141962 -0.260313137244 -456 9.12 -1.08926487805 -0.259338939836 -457 9.14 -1.08408794265 -0.258352647809 -458 9.16 -1.07893084774 -0.257355013824 -459 9.18 -1.07379381288 -0.256346760718 -460 9.2 -1.06867704347 -0.255328582644 -461 9.22 -1.06358073129 -0.254301146164 -462 9.24 -1.05850505508 -0.253265091305 -463 9.26 -1.053450181 -0.252221032561 -464 9.28 -1.04841626319 -0.251169559871 -465 9.3 -1.04340344425 -0.25011123955 -466 9.32 -1.03841185563 -0.249046615186 -467 9.34 -1.03344161818 -0.2479762085 -468 9.36 -1.0284928425 -0.246900520178 -469 9.38 -1.02356562938 -0.245820030663 -470 9.4 -1.0186600702 -0.244735200927 -471 9.42 -1.01377624733 -0.243646473201 -472 9.44 -1.00891423443 -0.242554271687 -473 9.46 -1.0040740969 -0.241459003238 -474 9.48 -0.999255892143 -0.240361058009 -475 9.5 -0.994459669928 -0.239260810093 -476 9.52 -0.989685472697 -0.238158618121 -477 9.54 -0.984933335869 -0.237054825845 -478 9.56 -0.980203288132 -0.235949762702 -479 9.58 -0.975495351726 -0.234843744346 -480 9.6 -0.970809542708 -0.233737073173 -481 9.62 -0.966145871217 -0.232630038816 -482 9.64 -0.961504341725 -0.231522918625 -483 9.66 -0.956884953272 -0.230415978128 -484 9.68 -0.952287699705 -0.229309471477 -485 9.7 -0.947712569897 -0.228203641873 -486 9.72 -0.943159547963 -0.22709872198 -487 9.74 -0.938628613467 -0.225994934317 -488 9.76 -0.934119741622 -0.224892491642 -489 9.78 -0.929632903477 -0.223791597316 -490 9.8 -0.925168066109 -0.222692445658 -491 9.82 -0.920725192794 -0.221595222284 -492 9.84 -0.916304243179 -0.220500104432 -493 9.86 -0.91190517345 -0.219407261278 -494 9.88 -0.907527936486 -0.218316854241 -495 9.9 -0.903172482012 -0.217229037271 -496 9.92 -0.898838756748 -0.216143957132 -497 9.94 -0.894526704547 -0.215061753669 -498 9.96 -0.890236266534 -0.213982560076 -499 9.98 -0.885967381232 -0.212906503136 -500 10.0 -0.881719984692 -0.211833703472 -501 10.02 -0.877494010612 -0.210764275774 -502 10.04 -0.873289390453 -0.209698329022 -503 10.06 -0.869106053554 -0.208635966708 -504 10.08 -0.864943927233 -0.207577287034 -505 10.1 -0.860802936899 -0.206522383122 -506 10.12 -0.856683006147 -0.205471343199 -507 10.14 -0.852584056854 -0.204424250786 -508 10.16 -0.848506009271 -0.203381184875 -509 10.18 -0.844448782117 -0.202342220105 -510 10.2 -0.840412292656 -0.201307426921 -511 10.22 -0.836396456786 -0.20027687174 -512 10.24 -0.832401189115 -0.199250617102 -513 10.26 -0.828426403039 -0.19822872182 -514 10.28 -0.824472010811 -0.197211241119 -515 10.3 -0.820537923617 -0.196198226777 -516 10.32 -0.81662405164 -0.195189727259 -517 10.34 -0.812730304126 -0.19418578784 -518 10.36 -0.808856589444 -0.193186450732 -519 10.38 -0.805002815152 -0.1921917552 -520 10.4 -0.801168888049 -0.191201737679 -521 10.42 -0.797354714233 -0.190216431881 -522 10.44 -0.793560199154 -0.189235868906 -523 10.46 -0.789785247667 -0.188260077336 -524 10.48 -0.786029764076 -0.187289083343 -525 10.5 -0.782293652189 -0.186322910778 -526 10.52 -0.778576815358 -0.185361581264 -527 10.54 -0.774879156522 -0.184405114284 -528 10.56 -0.771200578253 -0.183453527268 -529 10.58 -0.767540982794 -0.182506835671 -530 10.6 -0.763900272099 -0.181565053055 -531 10.62 -0.760278347867 -0.180628191165 -532 10.64 -0.75667511158 -0.179696260001 -533 10.66 -0.753090464539 -0.17876926789 -534 10.68 -0.749524307893 -0.177847221551 -535 10.7 -0.745976542671 -0.176930126167 -536 10.72 -0.742447069815 -0.176017985441 -537 10.74 -0.738935790206 -0.175110801662 -538 10.76 -0.735442604695 -0.174208575761 -539 10.78 -0.731967414126 -0.173311307369 -540 10.8 -0.728510119361 -0.172418994873 -541 10.82 -0.72507062131 -0.171531635464 -542 10.84 -0.721648820948 -0.170649225192 -543 10.86 -0.718244619341 -0.169771759015 -544 10.88 -0.714857917667 -0.168899230842 -545 10.9 -0.711488617235 -0.168031633581 -546 10.92 -0.708136619505 -0.167168959186 -547 10.94 -0.704801826108 -0.166311198692 -548 10.96 -0.701484138863 -0.165458342262 -549 10.98 -0.698183459794 -0.164610379221 -550 11.0 -0.694899691148 -0.1637672981 -551 11.02 -0.691632735406 -0.162929086665 -552 11.04 -0.688382495303 -0.162095731957 -553 11.06 -0.68514887384 -0.161267220326 -554 11.08 -0.681931774298 -0.160443537459 -555 11.1 -0.678731100249 -0.159624668416 -556 11.12 -0.675546755573 -0.15881059766 -557 11.14 -0.672378644462 -0.15800130908 -558 11.16 -0.669226671439 -0.157196786028 -559 11.18 -0.666090741365 -0.156397011339 -560 11.2 -0.662970759447 -0.155601967361 -561 11.22 -0.659866631253 -0.154811635976 -562 11.24 -0.656778262715 -0.154025998629 -563 11.26 -0.653705560141 -0.153245036348 -564 11.28 -0.650648430223 -0.152468729768 -565 11.3 -0.647606780043 -0.15169705915 -566 11.32 -0.644580517084 -0.150930004405 -567 11.34 -0.641569549231 -0.150167545112 -568 11.36 -0.638573784781 -0.149409660536 -569 11.38 -0.635593132451 -0.148656329652 -570 11.4 -0.632627501379 -0.147907531156 -571 11.42 -0.629676801133 -0.147163243484 -572 11.44 -0.626740941713 -0.146423444834 -573 11.46 -0.62381983356 -0.145688113174 -574 11.48 -0.620913387554 -0.144957226261 -575 11.5 -0.618021515027 -0.144230761656 -576 11.52 -0.615144127757 -0.143508696739 -577 11.54 -0.612281137978 -0.14279100872 -578 11.56 -0.609432458382 -0.142077674653 -579 11.58 -0.606598002119 -0.141368671449 -580 11.6 -0.603777682806 -0.140663975889 -581 11.62 -0.600971414522 -0.139963564633 -582 11.64 -0.598179111815 -0.139267414235 -583 11.66 -0.595400689704 -0.138575501149 -584 11.68 -0.592636063678 -0.137887801745 -585 11.7 -0.589885149701 -0.137204292313 -586 11.72 -0.587147864211 -0.136524949077 -587 11.74 -0.584424124122 -0.135849748201 -588 11.76 -0.581713846826 -0.135178665802 -589 11.78 -0.579016950193 -0.134511677954 -590 11.8 -0.576333352571 -0.133848760697 -591 11.82 -0.573662972788 -0.133189890048 -592 11.84 -0.571005730151 -0.132535042004 -593 11.86 -0.56836154445 -0.131884192552 -594 11.88 -0.565730335952 -0.131237317677 -595 11.9 -0.563112025406 -0.130594393364 -596 11.92 -0.560506534041 -0.129955395608 -597 11.94 -0.557913783565 -0.129320300421 -598 11.96 -0.555333696166 -0.128689083832 -599 11.98 -0.552766194514 -0.1280617219 -600 12.0 -0.550211201752 -0.127438190715 -601 12.02 -0.547668641506 -0.126818466403 -602 12.04 -0.545138437876 -0.126202525133 -603 12.06 -0.542620515439 -0.125590343118 -604 12.08 -0.540114799247 -0.124981896625 -605 12.1 -0.537621214828 -0.124377161973 -606 12.12 -0.53513968818 -0.123776115544 -607 12.14 -0.532670145775 -0.123178733779 -608 12.16 -0.530212514555 -0.122584993188 -609 12.18 -0.52776672193 -0.121994870352 -610 12.2 -0.525332695778 -0.121408341923 -611 12.22 -0.522910364445 -0.120825384632 -612 12.24 -0.52049965674 -0.120245975289 -613 12.26 -0.518100501935 -0.119670090788 -614 12.28 -0.515712829763 -0.119097708107 -615 12.3 -0.513336570418 -0.118528804313 -616 12.32 -0.51097165455 -0.117963356563 -617 12.34 -0.508618013267 -0.11740134211 -618 12.36 -0.506275578128 -0.116842738298 -619 12.38 -0.503944281147 -0.116287522571 -620 12.4 -0.501624054788 -0.115735672472 -621 12.42 -0.49931483196 -0.115187165645 -622 12.44 -0.497016546022 -0.114641979838 -623 12.46 -0.494729130774 -0.114100092904 -624 12.48 -0.49245252046 -0.1135614828 -625 12.5 -0.490186649763 -0.113026127594 -626 12.52 -0.487931453803 -0.112494005462 -627 12.54 -0.485686868135 -0.11196509469 -628 12.56 -0.48345282875 -0.111439373678 -629 12.58 -0.481229272066 -0.110916820936 -630 12.6 -0.479016134933 -0.110397415091 -631 12.62 -0.476813354625 -0.109881134884 -632 12.64 -0.474620868841 -0.109367959171 -633 12.66 -0.472438615702 -0.108857866928 -634 12.68 -0.470266533747 -0.108350837244 -635 12.7 -0.468104561934 -0.107846849332 -636 12.72 -0.465952639633 -0.107345882519 -637 12.74 -0.463810706629 -0.106847916255 -638 12.76 -0.461678703116 -0.106352930108 -639 12.78 -0.459556569693 -0.105860903769 -640 12.8 -0.457444247367 -0.105371817049 -641 12.82 -0.455341677547 -0.10488564988 -642 12.84 -0.453248802042 -0.104402382317 -643 12.86 -0.451165563056 -0.103921994536 -644 12.88 -0.449091903193 -0.103444466836 -645 12.9 -0.447027765446 -0.102969779639 -646 12.92 -0.4449730932 -0.102497913489 -647 12.94 -0.442927830229 -0.102028849053 -648 12.96 -0.440891920688 -0.101562567122 -649 12.98 -0.438865309121 -0.101099048608 -650 13.0 -0.436847940448 -0.100638274548 -651 13.02 -0.434839759968 -0.100180226101 -652 13.04 -0.432840713358 -0.0997248845489 -653 13.06 -0.430850746664 -0.0992722312959 -654 13.08 -0.428869806307 -0.0988222478696 -655 13.1 -0.426897839073 -0.0983749159199 -656 13.12 -0.424934792115 -0.0979302172191 -657 13.14 -0.42298061295 -0.0974881336614 -658 13.16 -0.421035249454 -0.097048647263 -659 13.18 -0.419098649864 -0.0966117401617 -660 13.2 -0.417170762771 -0.0961773946166 -661 13.22 -0.41525153712 -0.0957455930079 -662 13.24 -0.413340922208 -0.0953163178365 -663 13.26 -0.411438867679 -0.0948895517235 -664 13.28 -0.409545323527 -0.0944652774101 -665 13.3 -0.407660240085 -0.0940434777572 -666 13.32 -0.405783568032 -0.0936241357448 -667 13.34 -0.403915258384 -0.0932072344716 -668 13.36 -0.402055262494 -0.0927927571548 -669 13.38 -0.400203532049 -0.0923806871294 -670 13.4 -0.39836001907 -0.091971007848 -671 13.42 -0.396524675907 -0.0915637028799 -672 13.44 -0.394697455235 -0.0911587559112 -673 13.46 -0.392878310058 -0.0907561507435 -674 13.48 -0.391067193701 -0.0903558712944 -675 13.5 -0.389264059808 -0.0899579015961 -676 13.52 -0.387468862344 -0.0895622257951 -677 13.54 -0.385681555589 -0.089168828152 -678 13.56 -0.383902094135 -0.0887776930406 -679 13.58 -0.382130432887 -0.0883888049474 -680 13.6 -0.380366527059 -0.088002148471 -681 13.62 -0.378610332173 -0.0876177083216 -682 13.64 -0.376861804052 -0.0872354693205 -683 13.66 -0.375120898826 -0.0868554163993 -684 13.68 -0.373387572922 -0.0864775345994 -685 13.7 -0.371661783067 -0.0861018090713 -686 13.72 -0.369943486282 -0.0857282250742 -687 13.74 -0.368232639885 -0.0853567679751 -688 13.76 -0.366529201481 -0.0849874232486 -689 13.78 -0.364833128968 -0.0846201764757 -690 13.8 -0.363144380531 -0.0842550133436 -691 13.82 -0.361462914638 -0.083891919645 -692 13.84 -0.359788690043 -0.0835308812773 -693 13.86 -0.358121665778 -0.0831718842421 -694 13.88 -0.356461801157 -0.0828149146446 -695 13.9 -0.354809055768 -0.0824599586927 -696 13.92 -0.353163389476 -0.0821070026966 -697 13.94 -0.351524762418 -0.0817560330682 -698 13.96 -0.349893135001 -0.0814070363201 -699 13.98 -0.348268467902 -0.0810599990654 -700 14.0 -0.346650722064 -0.0807149080166 -701 14.02 -0.345039858694 -0.0803717499853 -702 14.04 -0.343435839265 -0.0800305118814 -703 14.06 -0.341838625506 -0.0796911807123 -704 14.08 -0.340248179409 -0.0793537435825 -705 14.1 -0.338664463221 -0.079018187693 -706 14.12 -0.337087439445 -0.0786845003402 -707 14.14 -0.335517070835 -0.0783526689157 -708 14.16 -0.333953320399 -0.0780226809053 -709 14.18 -0.332396151392 -0.0776945238888 -710 14.2 -0.330845527319 -0.0773681855387 -711 14.22 -0.329301411928 -0.0770436536203 -712 14.24 -0.327763769212 -0.0767209159903 -713 14.26 -0.326232563407 -0.0763999605967 -714 14.28 -0.324707758986 -0.076080775478 -715 14.3 -0.323189320665 -0.0757633487623 -716 14.32 -0.321677213392 -0.075447668667 -717 14.34 -0.320171402352 -0.0751337234981 -718 14.36 -0.318671852963 -0.0748215016493 -719 14.38 -0.317178530874 -0.0745109916017 -720 14.4 -0.315691401963 -0.0742021819228 -721 14.42 -0.314210432337 -0.0738950612663 -722 14.44 -0.312735588328 -0.073589618371 -723 14.46 -0.311266836492 -0.0732858420606 -724 14.48 -0.309804143609 -0.0729837212427 -725 14.5 -0.308347476679 -0.0726832449085 -726 14.52 -0.306896802922 -0.0723844021319 -727 14.54 -0.305452089775 -0.072087182069 -728 14.56 -0.304013304893 -0.0717915739575 -729 14.58 -0.302580416142 -0.0714975671162 -730 14.6 -0.301153391604 -0.071205150944 -731 14.62 -0.29973219957 -0.0709143149198 -732 14.64 -0.298316808542 -0.0706250486013 -733 14.66 -0.29690718723 -0.0703373416252 -734 14.68 -0.29550330455 -0.0700511837056 -735 14.7 -0.294105129623 -0.0697665646344 -736 14.72 -0.292712631773 -0.06948347428 -737 14.74 -0.291325780527 -0.069201902587 -738 14.76 -0.289944545612 -0.0689218395755 -739 14.78 -0.288568896953 -0.0686432753407 -740 14.8 -0.287198804672 -0.068366200052 -741 14.82 -0.285834239089 -0.0680906039529 -742 14.84 -0.284475170717 -0.0678164773599 -743 14.86 -0.283121570262 -0.0675438106623 -744 14.88 -0.281773408622 -0.0672725943215 -745 14.9 -0.280430656883 -0.0670028188703 -746 14.92 -0.279093286324 -0.0667344749127 -747 14.94 -0.277761268406 -0.066467553123 -748 14.96 -0.276434574779 -0.0662020442454 -749 14.98 -0.275113177278 -0.0659379390934 -750 15.0 -0.273797047918 -0.0656752285492 -751 15.02 -0.272486158899 -0.0654139035635 -752 15.04 -0.271180482599 -0.0651539551544 -753 15.06 -0.269879991575 -0.0648953744073 -754 15.08 -0.268584658563 -0.0646381524742 -755 15.1 -0.267294456476 -0.0643822805732 -756 15.12 -0.266009358398 -0.064127749988 -757 15.14 -0.264729337592 -0.0638745520673 -758 15.16 -0.263454367489 -0.0636226782243 -759 15.18 -0.262184421693 -0.0633721199364 -760 15.2 -0.260919473977 -0.0631228687444 -761 15.22 -0.259659498285 -0.062874916252 -762 15.24 -0.258404468725 -0.0626282541256 -763 15.26 -0.257154359572 -0.0623828740934 -764 15.28 -0.255909145268 -0.0621387679452 -765 15.3 -0.254668800416 -0.061895927532 -766 15.32 -0.253433299783 -0.061654344765 -767 15.34 -0.252202618295 -0.0614140116156 -768 15.36 -0.250976731041 -0.0611749201148 -769 15.38 -0.249755613266 -0.0609370623526 -770 15.4 -0.248539240374 -0.0607004304776 -771 15.42 -0.247327587926 -0.0604650166966 -772 15.44 -0.246120631637 -0.0602308132741 -773 15.46 -0.244918347377 -0.0599978125317 -774 15.48 -0.243720711169 -0.0597660068478 -775 15.5 -0.242527699187 -0.0595353886571 -776 15.52 -0.241339287756 -0.05930595045 -777 15.54 -0.240155453352 -0.0590776847726 -778 15.56 -0.238976172597 -0.0588505842256 -779 15.58 -0.237801422264 -0.0586246414643 -780 15.6 -0.236631179269 -0.0583998491983 -781 15.62 -0.235465420674 -0.0581762001905 -782 15.64 -0.234304123687 -0.057953687257 -783 15.66 -0.233147265658 -0.057732303267 -784 15.68 -0.231994824078 -0.0575120411416 -785 15.7 -0.23084677658 -0.0572928938542 -786 15.72 -0.229703100938 -0.0570748544293 -787 15.74 -0.228563775063 -0.0568579159429 -788 15.76 -0.227428777006 -0.0566420715213 -789 15.78 -0.226298084954 -0.0564273143414 -790 15.8 -0.22517167723 -0.0562136376296 -791 15.82 -0.224049532291 -0.0560010346619 -792 15.84 -0.222931628729 -0.0557894987635 -793 15.86 -0.22181794527 -0.0555790233081 -794 15.88 -0.220708460771 -0.0553696017175 -795 15.9 -0.21960315422 -0.0551612274618 -796 15.92 -0.218502004734 -0.0549538940582 -797 15.94 -0.217404991561 -0.0547475950712 -798 15.96 -0.216312094077 -0.0545423241119 -799 15.98 -0.215223291785 -0.0543380748379 -800 16.0 -0.214138564315 -0.0541348409526 -801 16.02 -0.21305789142 -0.0539326162051 -802 16.04 -0.21198125298 -0.0537313943897 -803 16.06 -0.210908628999 -0.0535311693457 -804 16.08 -0.209839999602 -0.0533319349567 -805 16.1 -0.208775345037 -0.0531336851505 -806 16.12 -0.207714645672 -0.0529364138987 -807 16.14 -0.206657881997 -0.0527401152166 -808 16.16 -0.205605034619 -0.0525447831621 -809 16.18 -0.204556084266 -0.0523504118362 -810 16.2 -0.20351101178 -0.0521569953823 -811 16.22 -0.202469798123 -0.0519645279856 -812 16.24 -0.201432424372 -0.0517730038733 -813 16.26 -0.200398871718 -0.0515824173138 -814 16.28 -0.199369121467 -0.0513927626166 -815 16.3 -0.198343155039 -0.051204034132 -816 16.32 -0.197320953965 -0.0510162262506 -817 16.34 -0.196302499889 -0.050829333403 -818 16.36 -0.195287774565 -0.0506433500599 -819 16.38 -0.194276759859 -0.0504582707309 -820 16.4 -0.193269437746 -0.0502740899651 -821 16.42 -0.192265790306 -0.0500908023503 -822 16.44 -0.191265799733 -0.0499084025129 -823 16.46 -0.190269448323 -0.0497268851171 -824 16.48 -0.189276718481 -0.0495462448654 -825 16.5 -0.188287592716 -0.0493664764977 -826 16.52 -0.187302053643 -0.0491875747911 -827 16.54 -0.186320083981 -0.0490095345599 -828 16.56 -0.185341666552 -0.0488323506547 -829 16.58 -0.18436678428 -0.0486560179629 -830 16.6 -0.183395420192 -0.0484805314077 -831 16.62 -0.182427557417 -0.0483058859483 -832 16.64 -0.181463179181 -0.0481320765793 -833 16.66 -0.180502268813 -0.0479590983305 -834 16.68 -0.179544809739 -0.0477869462668 -835 16.7 -0.178590785487 -0.0476156154877 -836 16.72 -0.177640179677 -0.0474451011271 -837 16.74 -0.176692976031 -0.0472753983531 -838 16.76 -0.175749158364 -0.0471065023674 -839 16.78 -0.174808710589 -0.0469384084057 -840 16.8 -0.173871616713 -0.0467711117367 -841 16.82 -0.172937860836 -0.0466046076623 -842 16.84 -0.172007427154 -0.0464388915171 -843 16.86 -0.171080299953 -0.0462739586683 -844 16.88 -0.170156463616 -0.0461098045155 -845 16.9 -0.169235902612 -0.04594642449 -846 16.92 -0.168318601505 -0.0457838140552 -847 16.94 -0.167404544949 -0.0456219687059 -848 16.96 -0.166493717686 -0.0454608839681 -849 16.98 -0.165586104549 -0.0453005553988 -850 17.0 -0.164681690459 -0.045140978586 -851 17.02 -0.163780460423 -0.044982149148 -852 17.04 -0.162882399539 -0.0448240627335 -853 17.06 -0.161987492989 -0.0446667150213 -854 17.08 -0.161095726042 -0.0445101017198 -855 17.1 -0.160207084053 -0.0443542185673 -856 17.12 -0.15932155246 -0.0441990613312 -857 17.14 -0.158439116788 -0.0440446258081 -858 17.16 -0.157559762644 -0.0438909078236 -859 17.18 -0.156683475719 -0.0437379032318 -860 17.2 -0.155810241787 -0.0435856079154 -861 17.22 -0.154940046702 -0.0434340177851 -862 17.24 -0.154072876401 -0.0432831287799 -863 17.26 -0.153208716903 -0.0431329368663 -864 17.28 -0.152347554306 -0.0429834380385 -865 17.3 -0.151489374787 -0.0428346283181 -866 17.32 -0.150634164605 -0.0426865037537 -867 17.34 -0.149781910096 -0.0425390604208 -868 17.36 -0.148932597673 -0.0423922944219 -869 17.38 -0.148086213829 -0.0422462018856 -870 17.4 -0.147242745133 -0.0421007789672 -871 17.42 -0.146402178232 -0.0419560218477 -872 17.44 -0.145564499846 -0.0418119267343 -873 17.46 -0.144729696774 -0.0416684898597 -874 17.48 -0.143897755889 -0.0415257074823 -875 17.5 -0.143068664136 -0.0413835758856 -876 17.52 -0.142242408539 -0.0412420913782 -877 17.54 -0.141418976192 -0.0411012502937 -878 17.56 -0.140598354262 -0.0409610489904 -879 17.58 -0.139780529991 -0.0408214838511 -880 17.6 -0.138965490691 -0.040682551283 -881 17.62 -0.138153223746 -0.0405442477172 -882 17.64 -0.137343716613 -0.0404065696091 -883 17.66 -0.136536956816 -0.0402695134376 -884 17.68 -0.135732931952 -0.0401330757054 -885 17.7 -0.134931629688 -0.0399972529384 -886 17.72 -0.134133037758 -0.0398620416858 -887 17.74 -0.133337143966 -0.0397274385201 -888 17.76 -0.132543936186 -0.0395934400363 -889 17.78 -0.131753402356 -0.0394600428522 -890 17.8 -0.130965530486 -0.0393272436083 -891 17.82 -0.130180308648 -0.0391950389674 -892 17.84 -0.129397724985 -0.0390634256142 -893 17.86 -0.128617767704 -0.0389324002559 -894 17.88 -0.127840425077 -0.0388019596211 -895 17.9 -0.127065685442 -0.0386721004602 -896 17.92 -0.126293537203 -0.0385428195454 -897 17.94 -0.125523968827 -0.0384141136698 -898 17.96 -0.124756968844 -0.038285979648 -899 17.98 -0.12399252585 -0.0381584143155 -900 18.0 -0.123230628501 -0.0380314145287 -901 18.02 -0.122471265519 -0.0379049771648 -902 18.04 -0.121714425686 -0.0377790991214 -903 18.06 -0.120960097846 -0.0376537773164 -904 18.08 -0.120208270905 -0.0375290086883 -905 18.1 -0.119458933831 -0.0374047901954 -906 18.12 -0.11871207565 -0.0372811188161 -907 18.14 -0.117967685451 -0.0371579915483 -908 18.16 -0.117225752381 -0.0370354054099 -909 18.18 -0.116486265647 -0.0369133574381 -910 18.2 -0.115749214515 -0.0367918446895 -911 18.22 -0.11501458831 -0.0366708642398 -912 18.24 -0.114282376416 -0.0365504131839 -913 18.26 -0.113552568273 -0.0364304886354 -914 18.28 -0.11282515338 -0.0363110877269 -915 18.3 -0.112100121292 -0.0361922076096 -916 18.32 -0.111377461622 -0.0360738454529 -917 18.34 -0.110657164039 -0.0359559984449 -918 18.36 -0.109939218269 -0.0358386637917 -919 18.38 -0.109223614091 -0.0357218387177 -920 18.4 -0.108510341341 -0.0356055204649 -921 18.42 -0.107799389911 -0.0354897062933 -922 18.44 -0.107090749747 -0.0353743934808 -923 18.46 -0.106384410848 -0.0352595793223 -924 18.48 -0.105680363268 -0.0351452611307 -925 18.5 -0.104978597114 -0.0350314362357 -926 18.52 -0.104279102547 -0.0349181019845 -927 18.54 -0.103581869781 -0.0348052557411 -928 18.56 -0.102886889082 -0.0346928948865 -929 18.58 -0.102194150767 -0.0345810168186 -930 18.6 -0.101503645208 -0.0344696189517 -931 18.62 -0.100815362825 -0.0343586987167 -932 18.64 -0.100129294092 -0.0342482535611 -933 18.66 -0.0994454295322 -0.0341382809484 -934 18.68 -0.0987637597204 -0.0340287783585 -935 18.7 -0.0980842752811 -0.0339197432873 -936 18.72 -0.0974069668887 -0.0338111732465 -937 18.74 -0.0967318252675 -0.0337030657637 -938 18.76 -0.0960588411908 -0.0335954183822 -939 18.78 -0.0953880054812 -0.0334882286609 -940 18.8 -0.0947193090095 -0.0333814941741 -941 18.82 -0.0940527426954 -0.0332752125115 -942 18.84 -0.0933882975062 -0.0331693812782 -943 18.86 -0.0927259644573 -0.033063998094 -944 18.88 -0.0920657346112 -0.0329590605941 -945 18.9 -0.0914075990779 -0.0328545664286 -946 18.92 -0.0907515490141 -0.0327505132621 -947 18.94 -0.0900975756229 -0.0326468987742 -948 18.96 -0.089445670154 -0.032543720659 -949 18.98 -0.0887958239027 -0.0324409766249 -950 19.0 -0.0881480282103 -0.032338664395 -951 19.02 -0.0875022744633 -0.0322367817064 -952 19.04 -0.0868585540934 -0.0321353263106 -953 19.06 -0.0862168585771 -0.0320342959728 -954 19.08 -0.0855771794356 -0.0319336884725 -955 19.1 -0.084939508234 -0.0318335016031 -956 19.12 -0.0843038365819 -0.0317337331714 -957 19.14 -0.0836701561321 -0.0316343809981 -958 19.16 -0.0830384585813 -0.0315354429176 -959 19.18 -0.0824087356692 -0.0314369167774 -960 19.2 -0.0817809791782 -0.0313388004388 -961 19.22 -0.0811551809338 -0.031241091776 -962 19.24 -0.0805313328034 -0.0311437886765 -963 19.26 -0.079909426697 -0.031046889041 -964 19.28 -0.079289454566 -0.030950390783 -965 19.3 -0.0786714084036 -0.0308542918291 -966 19.32 -0.0780552802445 -0.0307585901186 -967 19.34 -0.0774410621642 -0.0306632836034 -968 19.36 -0.0768287462793 -0.0305683702482 -969 19.38 -0.0762183247467 -0.0304738480301 -970 19.4 -0.0756097897639 -0.0303797149388 -971 19.42 -0.0750031335683 -0.0302859689762 -972 19.44 -0.0743983484373 -0.0301926081566 -973 19.46 -0.0737954266876 -0.0300996305063 -974 19.48 -0.0731943606756 -0.0300070340638 -975 19.5 -0.0725951427967 -0.0299148168796 -976 19.52 -0.071997765485 -0.0298229770161 -977 19.54 -0.0714022212134 -0.0297315125477 -978 19.56 -0.0708085024932 -0.0296404215602 -979 19.58 -0.0702166018738 -0.0295497021514 -980 19.6 -0.0696265119425 -0.0294593524306 -981 19.62 -0.0690382253245 -0.0293693705184 -982 19.64 -0.0684517346822 -0.0292797545471 -983 19.66 -0.0678670327154 -0.0291905026603 -984 19.68 -0.0672841121609 -0.0291016130126 -985 19.7 -0.0667029657922 -0.0290130837702 -986 19.72 -0.0661235864195 -0.02892491311 -987 19.74 -0.0655459668893 -0.0288370992202 -988 19.76 -0.0649701000843 -0.0287496402998 -989 19.78 -0.0643959789228 -0.0286625345588 -990 19.8 -0.0638235963592 -0.028575780218 -991 19.82 -0.0632529453832 -0.0284893755087 -992 19.84 -0.0626840190197 -0.0284033186731 -993 19.86 -0.0621168103288 -0.0283176079638 -994 19.88 -0.0615513124053 -0.0282322416441 -995 19.9 -0.0609875183786 -0.0281472179874 -996 19.92 -0.0604254214128 -0.0280625352778 -997 19.94 -0.0598650147059 -0.0279781918096 -998 19.96 -0.0593062914901 -0.027894185887 -999 19.98 -0.0587492450313 -0.0278105158248 -1000 20.0 -0.0581938686292 -0.0277271799475 -1001 20.02 -0.0576401556166 -0.0276441765898 -1002 20.04 -0.0570880993599 -0.0275615040963 -1003 20.06 -0.056537693258 -0.0274791608214 -1004 20.08 -0.0559889307431 -0.0273971451294 -1005 20.1 -0.0554418052798 -0.0273154553941 -1006 20.12 -0.0548963103651 -0.0272340899992 -1007 20.14 -0.0543524395283 -0.0271530473379 -1008 20.16 -0.0538101863307 -0.027072325813 -1009 20.18 -0.0532695443654 -0.0269919238365 -1010 20.2 -0.0527305072574 -0.0269118398301 -1011 20.22 -0.0521930686629 -0.0268320722247 -1012 20.24 -0.0516572222695 -0.0267526194605 -1013 20.26 -0.0511229617959 -0.0266734799867 -1014 20.28 -0.0505902809917 -0.0265946522621 -1015 20.3 -0.0500591736373 -0.026516134754 -1016 20.32 -0.0495296335436 -0.0264379259393 -1017 20.34 -0.0490016545518 -0.0263600243033 -1018 20.36 -0.0484752305336 -0.0262824283405 -1019 20.38 -0.0479503553904 -0.0262051365543 -1020 20.4 -0.0474270230535 -0.0261281474567 -1021 20.42 -0.0469052274841 -0.0260514595684 -1022 20.44 -0.0463849626725 -0.0259750714189 -1023 20.46 -0.0458662226388 -0.0258989815462 -1024 20.48 -0.0453490014319 -0.0258231884968 -1025 20.5 -0.0448332931297 -0.0257476908257 -1026 20.52 -0.0443190918392 -0.0256724870964 -1027 20.54 -0.0438063916958 -0.0255975758806 -1028 20.56 -0.0432951868634 -0.0255229557586 -1029 20.58 -0.0427854715342 -0.0254486253186 -1030 20.6 -0.0422772399288 -0.0253745831572 -1031 20.62 -0.0417704862954 -0.0253008278792 -1032 20.64 -0.0412652049103 -0.0252273580972 -1033 20.66 -0.0407613900774 -0.0251541724321 -1034 20.68 -0.040259036128 -0.0250812695126 -1035 20.7 -0.039758137421 -0.0250086479756 -1036 20.72 -0.0392586883422 -0.0249363064654 -1037 20.74 -0.0387606833045 -0.0248642436347 -1038 20.76 -0.0382641167479 -0.0247924581434 -1039 20.78 -0.0377689831387 -0.0247209486595 -1040 20.8 -0.0372752769703 -0.0246497138585 -1041 20.82 -0.036782992762 -0.0245787524235 -1042 20.84 -0.0362921250596 -0.0245080630453 -1043 20.86 -0.0358026684351 -0.0244376444219 -1044 20.88 -0.0353146174863 -0.0243674952592 -1045 20.9 -0.0348279668369 -0.0242976142701 -1046 20.92 -0.0343427111362 -0.0242280001751 -1047 20.94 -0.0338588450591 -0.0241586517019 -1048 20.96 -0.0333763633058 -0.0240895675856 -1049 20.98 -0.0328952606017 -0.0240207465683 -1050 21.0 -0.0324155316974 -0.0239521873994 -1051 21.02 -0.0319371713684 -0.0238838888354 -1052 21.04 -0.0314601744149 -0.0238158496399 -1053 21.06 -0.0309845356618 -0.0237480685835 -1054 21.08 -0.0305102499587 -0.0236805444437 -1055 21.1 -0.0300373121794 -0.0236132760051 -1056 21.12 -0.0295657172219 -0.023546262059 -1057 21.14 -0.0290954600085 -0.0234795014037 -1058 21.16 -0.0286265354851 -0.0234129928442 -1059 21.18 -0.028158938622 -0.0233467351922 -1060 21.2 -0.0276926644126 -0.0232807272662 -1061 21.22 -0.0272277078743 -0.0232149678915 -1062 21.24 -0.0267640640477 -0.0231494558997 -1063 21.26 -0.0263017279969 -0.0230841901292 -1064 21.28 -0.0258406948088 -0.0230191694249 -1065 21.3 -0.0253809595937 -0.0229543926381 -1066 21.32 -0.0249225174848 -0.0228898586266 -1067 21.34 -0.0244653636377 -0.0228255662547 -1068 21.36 -0.0240094932312 -0.0227615143929 -1069 21.38 -0.0235549014661 -0.0226977019182 -1070 21.4 -0.023101583566 -0.0226341277136 -1071 21.42 -0.0226495347765 -0.0225707906687 -1072 21.44 -0.0221987503655 -0.0225076896791 -1073 21.46 -0.021749225623 -0.0224448236465 -1074 21.48 -0.0213009558606 -0.0223821914788 -1075 21.5 -0.020853936412 -0.02231979209 -1076 21.52 -0.0204081626323 -0.0222576244002 -1077 21.54 -0.0199636298985 -0.0221956873354 -1078 21.56 -0.0195203336085 -0.0221339798275 -1079 21.58 -0.0190782691821 -0.0220725008144 -1080 21.6 -0.0186374320597 -0.02201124924 -1081 21.62 -0.0181978177032 -0.0219502240539 -1082 21.64 -0.0177594215953 -0.0218894242115 -1083 21.66 -0.0173222392394 -0.0218288486741 -1084 21.68 -0.0168862661598 -0.0217684964086 -1085 21.7 -0.0164514979014 -0.0217083663878 -1086 21.72 -0.0160179300295 -0.0216484575898 -1087 21.74 -0.0155855581298 -0.0215887689986 -1088 21.76 -0.0151543778082 -0.0215292996039 -1089 21.78 -0.014724384691 -0.0214700484006 -1090 21.8 -0.0142955744243 -0.0214110143895 -1091 21.82 -0.0138679426741 -0.0213521965765 -1092 21.84 -0.0134414851265 -0.0212935939733 -1093 21.86 -0.013016197487 -0.0212352055967 -1094 21.88 -0.0125920754809 -0.0211770304692 -1095 21.9 -0.012169114853 -0.0211190676184 -1096 21.92 -0.0117473113675 -0.0210613160772 -1097 21.94 -0.0113266608076 -0.021003774884 -1098 21.96 -0.0109071589762 -0.0209464430823 -1099 21.98 -0.0104888016947 -0.0208893197208 -1100 22.0 -0.010071584804 -0.0208324038534 -1101 22.02 -0.00965550416359 -0.0207756945391 -1102 22.04 -0.0092405556517 -0.020719190842 -1103 22.06 -0.00882673516534 -0.0206628918315 -1104 22.08 -0.00841403862003 -0.0206067965819 -1105 22.1 -0.0080024619498 -0.0205509041723 -1106 22.12 -0.00759200110698 -0.0204952136871 -1107 22.14 -0.00718265206222 -0.0204397242155 -1108 22.16 -0.00677441080431 -0.0203844348517 -1109 22.18 -0.00636727334011 -0.0203293446947 -1110 22.2 -0.00596123569445 -0.0202744528484 -1111 22.22 -0.00555629391005 -0.0202197584216 -1112 22.24 -0.00515244404737 -0.0201652605278 -1113 22.26 -0.00474968218459 -0.0201109582853 -1114 22.28 -0.00434800441746 -0.0200568508172 -1115 22.3 -0.00394740685922 -0.0200029372512 -1116 22.32 -0.00354788564052 -0.0199492167196 -1117 22.34 -0.0031494369093 -0.0198956883597 -1118 22.36 -0.00275205683071 -0.0198423513132 -1119 22.38 -0.00235574158704 -0.0197892047262 -1120 22.4 -0.00196048737759 -0.0197362477497 -1121 22.42 -0.00156629041861 -0.0196834795391 -1122 22.44 -0.00117314694319 -0.0196308992543 -1123 22.46 -0.000781053201174 -0.0195785060596 -1124 22.48 -0.000390005459079 -0.019526299124 -1125 22.5 0.0 -0.0194742776206 -1126 22.52 0.0 0.0 -1127 22.54 0.0 0.0 -1128 22.56 0.0 0.0 -1129 22.58 0.0 0.0 -1130 22.6 0.0 0.0 diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min deleted file mode 100644 index 9e1ccb360a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.min +++ /dev/null @@ -1,35 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. - - - -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt deleted file mode 100644 index cbf76ac2db..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt +++ /dev/null @@ -1,66 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_min.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -#minimize 1.0e-5 1.0e-7 500 2000 - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - - -# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon -# (for the "epsilon" used by the coarse-grained lipid), and -# to 0.33*epsilon (for the "epsilon" used in the coarse-grained protein) -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt deleted file mode 100644 index 05f533339f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt +++ /dev/null @@ -1,71 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) -# -# -------- LAMMPS REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 10000 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -#restart 500000 - -run 50000000 - - -write_data system_after_nvt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also.) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt deleted file mode 100644 index f8f542e77e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt +++ /dev/null @@ -1,33 +0,0 @@ -Note: - This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then copy the code -in the "additional_lammps_code" directory into your LAMMPS "src" directory -and recompile LAMMPS. - ------ Description -------- - -This example contains an implementation of the DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -parameterized to reproduce the correct behavior in a lipid bilayer. - - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh deleted file mode 100755 index 29958f73a3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - -#or - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh deleted file mode 100755 index ee7d9efdd7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DLPC.jpg deleted file mode 100644 index 637f2f1c7a..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DLPC.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_LR.jpg deleted file mode 100644 index 14f1a1ed2c..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_no_pbc_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_no_pbc_LR.jpg deleted file mode 100644 index 757abe2684..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=0ps_no_pbc_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=500ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=500ps_LR.jpg deleted file mode 100644 index 2322449c1d..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC+DLPC_bilayer32x37_t=500ps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC.jpg b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC.jpg deleted file mode 100644 index 57e093023d..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/images/DPPC.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt deleted file mode 100644 index aabf2bcc8f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt +++ /dev/null @@ -1,208 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# --- DLPC lipids --- -# A truncated version of the DPPC lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer/mixture. -# (You may need to stiffen the bond-angle forces to make it behave correctly, -# but I did not do this here.) -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. -# -# -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) - - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - angle_style hybrid cosine/delta # <- used in the original article - #angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - - ## Alternately, to stiffen the bond-angles, try this: - ##angle_coeff @angle:backbone cosine/delta 6.57265774 180 #<-- 10*eps - ## harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - ##angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # Note: You may want to use a stiffer bond-angle than the original - # Brannigan&Brown 2005 paper if you want to mix two different lipids together. - # (The mixture of lipids introduces a great deal of disorder into the bilayer - # which would not be present in a DPPC bilayer. This caused pores to form - # in my simulations. But increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction between head beads from different types of lipids - # is (currently) repulsive: - pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - } # write_once("In Settings") - - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py deleted file mode 100755 index 1158a9cf75..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index e7f0fe462e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt deleted file mode 100644 index c556233c0d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt +++ /dev/null @@ -1,94 +0,0 @@ -# Description: - -# This constructs a bilayer constructed from coarse-grained DPPC lipids -# (implicit solvent). The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# -# NOTE: There is an example of a 50%/50% DPPC & DLPC mixture -# in the "membrane+protein" and "vesicle" examples. - - - - - - -import "CGLipidBr2005Orig.lt" - -using namespace CGLipidBr2005 - -lipids = new DPPC [32].move(7.5, 0, 0) - [37].move(3.75, 6.49519, 0) - [2].rot(180, 1, 0, 0) - - -# Move the lipds up to the center of the box -lipids[*][*][*].move(0,0,75.0) - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. We apply them below: -# width: 240 = 32*7.5 -# height: 240.322 = 37*6.49519 - -write_once("Data Boundary") { - 0 240 xlo xhi - 0 240.322 ylo yhi - 0 150.0 zlo zhi -} - - - - - - - - -# -------------- File ends here. Only comments below.------------------- - -# ------------------------------------ -# ------------- COMMENTS: ------------ -# ------------------------------------ -# -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 32 rows (each row is aligned with the x-axis) -# 37 columns (aligned at a 60 degree angle from the x axis) -# The lattice spacing is 8.0 Angstroms ( ~= 0.95*sigma*2^(1/6), where sigma=7.5) -# When wrapped onto a rectangular box, the dimensions of the system are: -# 32 * 7.5 Angstroms in the X direction -# 37 * 7.5*sqrt(3)/2 Angstroms in the Y direction -# ------------------------------------ -# -# Below I show simple ways to create a lipid bilayer: -# -# 1) If you just want to make lipid bilayer out of DPPC, -# without specifying the location of each lipid, you could use this syntax: -# lipids = new DPPC [32][37][2] # 3-D array -# Later you can load in the coordinates of the lipds from a PDB file. -# Alternately you could also use a 1-dimensional array: -# lipids = new DPPC [2368] # 1-D array. Note: 2368 = 32 x 37 x 2 -# It does not matter as long as the number of lipids is correct. -# Multidimensional arrays are only useful if you plan to apply independent -# coordinate transformations to each row and column and monolayer. See below: -# -# 2) Instead of loading a PDB file later, we can directly specify the location -# of each DPPC lipid in the LT file itself. For lipid bilayers, this is -# easy, because the bilayer structure resembles 2 planar lattices. -# We can use "move" commands to place each lipid, and the "rot" command -# to turn the lipids in one of the monolayers upside down. -# -# lipids = new DPPC [32].move(7.5, 0, 0) -# [37].move(3.75, 6.49519, 0) -# [2].rot(180, 1, 0, 0) -# -# 3) If you want to create a bilayer from a mixture of DPPC and DLPC, you must -# replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345) -# Here "0.5,0.5" are the probabilities for each molecule type, and "12345" -# is an optional random seed. -# lipids = new random([DPPC,DLPC], [0.5,0.5], 12345) -# [32].move(7.5, 0, 0) -# [37].move(3.75, 6.49519, 0) -# [2].rot(180, 1, 0, 0) -# diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 1.88 4272074.43377 27268725.7382 -95 1.9 3762612.01167 23764025.6584 -96 1.92 3318314.28383 20739619.609 -97 1.94 2930293.18879 18125675.4316 -98 1.96 2590946.89128 15863086.114 -99 1.98 2293763.15199 13901736.4186 -100 2.0 2033154.33079 12199063.3122 -101 2.02 1804318.68586 10718858.1296 -102 2.04 1603123.57305 9430268.02169 -103 2.06 1426006.91783 8306962.01537 -104 2.08 1269893.96121 7326433.30293 -105 2.1 1132126.79514 6469414.48445 -106 2.12 1010404.62602 5719386.63441 -107 2.14 902733.052344 5062166.44376 -108 2.16 807380.928986 4485558.44681 -109 2.18 722843.627253 3979061.59742 -110 2.2 647811.695319 3533621.30686 -111 2.22 581144.085827 3141419.57242 -112 2.24 521845.251959 2795697.07302 -113 2.26 469045.525153 2490602.13576 -114 2.28 421984.280794 2221062.32522 -115 2.3 379995.475978 1982675.10836 -116 2.32 342495.208369 1771614.62868 -117 2.34 308970.999537 1584552.10475 -118 2.36 278972.551763 1418587.76828 -119 2.38 252103.765513 1271192.59046 -120 2.4 228015.837009 1140158.32224 -121 2.42 206401.282366 1023554.60663 -122 2.44 186988.75765 919692.114521 -123 2.46 169538.563484 827090.818108 -124 2.48 153838.739168 744452.651831 -125 2.5 139701.665073 670637.92543 -126 2.52 126961.103835 604644.949624 -127 2.54 115469.620781 545592.416037 -128 2.56 105096.332511 492704.141327 -129 2.58 95724.9397832 445295.843157 -130 2.6 87252.0069441 402763.664479 -131 2.62 79585.4554502 364574.203947 -132 2.64 72643.2434671 330255.845328 -133 2.66 66352.2073932 299391.208536 -134 2.68 60647.0444312 271610.570248 -135 2.7 55469.4181565 246586.123584 -136 2.72 50767.1714483 224026.964698 -137 2.74 46493.633237 203674.709811 -138 2.76 42607.0073083 185299.659567 -139 2.78 39069.8329526 168697.439095 -140 2.8 35848.5085794 153686.051901 -141 2.82 32912.8705664 140103.294183 -142 2.84 30235.8206098 127804.483324 -143 2.86 27792.9956998 116660.460548 -144 2.88 25562.4755962 106555.833042 -145 2.9 23524.5233195 97387.4254387 -146 2.92 21661.3547409 89062.9145204 -147 2.94 19956.9338374 81499.6244039 -148 2.96 18396.7906059 74623.4624292 -149 2.98 16967.8589974 68367.9785194 -150 3.0 15658.3325568 62673.5329856 -151 3.02 14457.5357325 57486.5596649 -152 3.04 13355.809067 52758.912937 -153 3.06 12344.4066925 48447.2886046 -154 3.08 11415.4047444 44512.7098736 -155 3.1 10561.6194689 40920.0707567 -156 3.12 9776.5339459 37637.7301715 -157 3.14 9054.23247117 34637.1508274 -158 3.16 8389.34175838 31892.5777179 -159 3.18 7776.97821258 29380.7516608 -160 3.2 7212.7006167 27080.6538766 -161 3.22 6692.4676457 24973.2780793 -162 3.24 6212.59969004 23041.4269669 -163 3.26 5769.74452856 21269.5303734 -164 3.28 5360.84644195 19643.4826615 -165 3.3 4983.1184041 18150.4972204 -166 3.32 4634.01702836 16778.97618 -167 3.34 4311.21998136 15518.393672 -168 3.36 4012.60560869 14359.191159 -169 3.38 3736.23454428 13292.6835236 -170 3.4 3480.33310029 12310.9747549 -171 3.42 3243.27825585 11406.8822043 -172 3.44 3023.58408279 10573.8684961 -173 3.46 2819.88946345 9805.98028003 -174 3.48 2630.94697101 9097.79310596 -175 3.5 2455.61279669 8444.36177626 -176 3.52 2292.83761972 7841.17560602 -177 3.54 2141.65832756 7284.11808108 -178 3.56 2001.19050257 6769.43046025 -179 3.58 1870.62160083 6293.67891689 -180 3.6 1749.20475558 5853.72485855 -181 3.62 1636.25314534 5446.69810179 -182 3.64 1531.13487237 5069.97261409 -183 3.66 1433.26830277 4721.1445646 -184 3.68 1342.11782445 4398.01245332 -185 3.7 1257.18998347 4098.55911171 -186 3.72 1178.02996319 3820.93539003 -187 3.74 1104.21837425 3563.44536511 -188 3.76 1035.36832639 3324.53291993 -189 3.78 971.122756088 3102.76956138 -190 3.8 911.151986554 2896.84335615 -191 3.82 855.151498616 2705.54887715 -192 3.84 802.83989347 2527.77806329 -193 3.86 753.957029799 2362.51190574 -194 3.88 708.262319576 2208.81288195 -195 3.9 665.533168297 2065.81806693 -196 3.92 625.563546756 1932.73285812 -197 3.94 588.162682667 1808.82525631 -198 3.96 553.153861545 1693.42065104 -199 3.98 520.373327227 1585.89706361 -200 4.0 489.669273313 1485.68080556 -201 4.02 460.900917596 1392.24251449 -202 4.04 433.937652306 1305.09353282 -203 4.06 408.6582636 1223.78259822 -204 4.08 384.950214367 1147.89281764 -205 4.1 362.708984933 1077.03889938 -206 4.12 341.837466738 1010.86461999 -207 4.14 322.245404503 949.040505266 -208 4.16 303.848882793 891.261706073 -209 4.18 286.569853265 837.246052066 -210 4.2 270.33569919 786.732267446 -211 4.22 255.078834164 739.47833469 -212 4.24 240.736332164 695.259993326 -213 4.26 227.249586386 653.869362042 -214 4.28 214.563994495 615.113673492 -215 4.3 202.628668126 578.814112106 -216 4.32 191.396164684 544.804746089 -217 4.34 180.822239621 512.931545605 -218 4.36 170.865617553 483.051479815 -219 4.38 161.487780703 455.031686127 -220 4.4 152.652773286 428.748705595 -221 4.42 144.327020575 404.087778912 -222 4.44 136.479161479 380.942197972 -223 4.46 129.07989358 359.212708377 -224 4.48 122.101829632 338.806958688 -225 4.5 115.519364658 319.638992577 -226 4.52 109.308552789 301.628780369 -227 4.54 103.446993117 284.701786758 -228 4.56 97.9137238447 268.788571763 -229 4.58 92.6891241175 253.824422244 -230 4.6 87.7548229339 239.749011508 -231 4.62 83.0936146036 226.506084761 -232 4.64 78.6893802546 214.043168343 -233 4.66 74.5270149351 202.31130085 -234 4.68 70.5923598871 191.264784422 -235 4.7 66.8721396072 180.860954593 -236 4.72 63.353903336 171.05996726 -237 4.74 60.0259706488 161.824601429 -238 4.76 56.8773808439 153.120076496 -239 4.78 53.8978458491 144.913882966 -240 4.8 51.0777063884 137.175625538 -241 4.82 48.4078911713 129.876877635 -242 4.84 45.8798788842 122.991046476 -243 4.86 43.485662782 116.493247913 -244 4.88 41.2177176913 110.360190267 -245 4.9 39.0689692529 104.570066494 -246 4.92 37.0327652428 99.1024540566 -247 4.94 35.102848823 93.9382219092 -248 4.96 33.2733335874 89.05944408 -249 4.98 31.5386802724 84.4493193479 -250 5.0 29.8936750183 80.0920965658 -251 5.02 28.3334090704 75.9730052143 -252 5.04 26.8532598202 72.0781907976 -253 5.06 25.4488730938 68.3946547294 -254 5.08 24.116146599 64.9101983786 -255 5.1 22.8512144543 61.6133709734 -256 5.12 21.650432722 58.4934210835 -257 5.14 20.5103658787 55.5402514226 -258 5.16 19.4277741591 52.7443767307 -259 5.18 18.3996017121 50.0968845179 -260 5.2 17.4229655155 47.5893984632 -261 5.22 16.4951449988 45.2140442802 -262 5.24 15.6135723236 42.9634178757 -263 5.26 14.775823281 40.8305556374 -264 5.28 13.979608762 38.808906703 -265 5.3 13.2227667648 36.8923070701 -266 5.32 12.5032549016 35.0749554196 -267 5.34 11.8191433738 33.3513905323 -268 5.36 11.1686083831 31.7164701895 -269 5.38 10.5499259512 30.1653514539 -270 5.4 9.96146612005 28.693472236 -271 5.42 9.40168750976 27.2965340593 -272 5.44 8.86913220892 25.9704859397 -273 5.46 8.36242097742 24.7115093061 -274 5.48 7.88024874079 23.5160038893 -275 5.5 7.4213803577 22.3805745153 -276 5.52 6.98464664308 21.3020187412 -277 5.54 6.56894063048 20.2773152771 -278 5.56 6.1732140587 19.3036131423 -279 5.58 5.79647406826 18.3782215059 -280 5.6 5.43778009463 17.4986001669 -281 5.62 5.09624094585 16.6623506308 -282 5.64 4.77101205293 15.867207745 -283 5.66 4.46129288233 15.1110318537 -284 5.68 4.16632450031 14.3918014404 -285 5.7 3.88538727999 13.7076062261 -286 5.72 3.61779874199 13.0566406912 -287 5.74 3.36291152072 12.4371979973 -288 5.76 3.12011144838 11.8476642796 -289 5.78 2.8888157497 11.2865132882 -290 5.8 2.66847134042 10.7523013555 -291 5.82 2.45855322349 10.2436626676 -292 5.84 2.25856297681 9.7593048226 -293 5.86 2.06802732724 9.2980046552 -294 5.88 1.88649680546 8.85860431242 -295 5.9 1.71354447704 8.44000756375 -296 5.92 1.548764745 8.04117633127 -297 5.94 1.39177221978 7.66112742597 -298 5.96 1.24220065245 7.29892947717 -299 5.98 1.09970192753 6.9537000433 -300 6.0 0.963945111861 6.62460289254 -301 6.02 0.83461555631 6.31084544295 -302 6.04 0.711414047074 6.01167635216 -303 6.06 0.594056003831 5.72638324756 -304 6.08 0.482270721937 5.45429058822 -305 6.1 0.375800656137 5.19475765055 -306 6.12 0.274400743381 4.94717663025 -307 6.14 0.177837762511 4.71097085338 -308 6.16 0.0858897286772 4.48559308998 -309 6.18 -0.00165467948361 4.27052396409 -310 6.2 -0.0849966617872 4.06527045435 -311 6.22 -0.164327809314 3.8693644797 -312 6.24 -0.239830589745 3.68236156522 -313 6.26 -0.311678806773 3.50383958321 -314 6.28 -0.380038035049 3.33339756513 -315 6.3 -0.445066032049 3.17065458013 -316 6.32 -0.506913128135 3.0152486763 -317 6.34 -0.56572259604 2.866835881 -318 6.36 -0.621631000928 2.72508925658 -319 6.38 -0.674768532081 2.58969800863 -320 6.4 -0.725259317268 2.46036664323 -321 6.42 -0.773221720709 2.33681417085 -322 6.44 -0.818768625574 2.21877335375 -323 6.46 -0.862007701832 2.10598999469 -324 6.48 -0.90304166028 1.99822226439 -325 6.5 -0.941968493479 1.8952400656 -326 6.52 -0.978881704324 1.79682443166 -327 6.54 -1.01387052292 1.70276695755 -328 6.56 -1.04702011237 1.61286926168 -329 6.58 -1.07841176412 1.52694247655 -330 6.6 -1.10812308336 1.44480676668 -331 6.62 -1.13622816508 1.36629087245 -332 6.64 -1.1627977612 1.29123167801 -333 6.66 -1.18789943936 1.21947380239 -334 6.68 -1.21159773365 1.15086921208 -335 6.7 -1.23395428792 1.08527685416 -336 6.72 -1.25502799183 1.02256230873 -337 6.74 -1.27487511024 0.962597459596 -338 6.76 -1.2935494061 0.90526018218 -339 6.78 -1.31110225728 0.850434047748 -340 6.8 -1.32758276773 0.798008043011 -341 6.82 -1.34303787302 0.747876304295 -342 6.84 -1.35751244086 0.699937865467 -343 6.86 -1.3710493666 0.654096418865 -344 6.88 -1.38368966412 0.610260088543 -345 6.9 -1.3954725523 0.568341215144 -346 6.92 -1.40643553728 0.528256151786 -347 6.94 -1.41661449078 0.489925070364 -348 6.96 -1.42604372459 0.453271777711 -349 6.98 -1.43475606153 0.418223541087 -350 7.0 -1.44278290299 0.384710922497 -351 7.02 -1.45015429321 0.352667621378 -352 7.04 -1.45689898057 0.322030325194 -353 7.06 -1.46304447588 0.292738567537 -354 7.08 -1.46861710792 0.264734593325 -355 7.1 -1.47364207647 0.237963230734 -356 7.12 -1.47814350264 0.2123717695 -357 7.14 -1.482144477 0.187909845266 -358 7.16 -1.48566710537 0.16452932965 -359 7.18 -1.48873255248 0.142184225751 -360 7.2 -1.49136108362 0.120830568787 -361 7.22 -1.49357210429 0.100426331626 -362 7.24 -1.49538419809 0.0809313349308 -363 7.26 -1.4968151628 0.0623071617066 -364 7.28 -1.49788204479 0.044517076001 -365 7.3 -1.49860117187 0.0275259455594 -366 7.32 -1.49898818464 0.0113001682279 -367 7.34 -1.49905806636 -0.00419239808778 -368 7.36 -1.4988251715 -0.0189825020854 -369 7.38 -1.49830325295 -0.0330995625254 -370 7.4 -1.49750548803 -0.0465717286462 -371 7.42 -1.49644450327 -0.0594259376903 -372 7.44 -1.49513239812 -0.0716879696855 -373 7.46 -1.49358076759 -0.0833824996199 -374 7.48 -1.4918007238 -0.0945331471409 -375 7.5 -1.48980291663 -0.105162523901 -376 7.52 -1.48759755345 -0.115292278666 -377 7.54 -1.48519441791 -0.124943140307 -378 7.56 -1.48260288794 -0.13413495876 -379 7.58 -1.47983195293 -0.142886744076 -380 7.6 -1.47689023018 -0.151216703644 -381 7.62 -1.47378598053 -0.159142277674 -382 7.64 -1.47052712344 -0.166680173038 -383 7.66 -1.46712125128 -0.173846395532 -384 7.68 -1.46357564306 -0.180656280652 -385 7.7 -1.45989727753 -0.187124522948 -386 7.72 -1.45609284575 -0.193265204023 -387 7.74 -1.45216876302 -0.199091819249 -388 7.76 -1.4481311804 -0.204617303261 -389 7.78 -1.44398599566 -0.20985405428 -390 7.8 -1.43973886378 -0.214813957332 -391 7.82 -1.43539520696 -0.21950840641 -392 7.84 -1.43096022428 -0.223948325627 -393 7.86 -1.42643890087 -0.228144189416 -394 7.88 -1.42183601669 -0.232106041819 -395 7.9 -1.41715615498 -0.235843514899 -396 7.92 -1.41240371029 -0.239365846333 -397 7.94 -1.40758289625 -0.242681896213 -398 7.96 -1.40269775292 -0.245800163096 -399 7.98 -1.39775215386 -0.248728799339 -400 8.0 -1.39274981294 -0.251475625745 -401 8.02 -1.38769429081 -0.254048145572 -402 8.04 -1.3825890011 -0.256453557906 -403 8.06 -1.37743721643 -0.258698770453 -404 8.08 -1.37224207403 -0.260790411767 -405 8.1 -1.3670065813 -0.262734842931 -406 8.12 -1.36173362096 -0.264538168734 -407 8.14 -1.35642595614 -0.26620624836 -408 8.16 -1.35108623513 -0.267744705599 -409 8.18 -1.34571699603 -0.269158938625 -410 8.2 -1.34032067115 -0.270454129338 -411 8.22 -1.33489959126 -0.271635252315 -412 8.24 -1.32945598963 -0.272707083354 -413 8.26 -1.32399200593 -0.273674207668 -414 8.28 -1.31850968998 -0.274541027712 -415 8.3 -1.3130110053 -0.275311770682 -416 8.32 -1.30749783257 -0.275990495686 -417 8.34 -1.30197197291 -0.276581100614 -418 8.36 -1.29643515102 -0.277087328708 -419 8.38 -1.29088901827 -0.277512774857 -420 8.4 -1.28533515553 -0.277860891625 -421 8.42 -1.279775076 -0.278134995017 -422 8.44 -1.27421022789 -0.278338270004 -423 8.46 -1.26864199697 -0.27847377582 -424 8.48 -1.26307170904 -0.278544451025 -425 8.5 -1.25750063229 -0.278553118366 -426 8.52 -1.25192997959 -0.278502489422 -427 8.54 -1.24636091063 -0.27839516907 -428 8.56 -1.24079453406 -0.278233659745 -429 8.58 -1.23523190945 -0.27802036554 -430 8.6 -1.22967404925 -0.277757596126 -431 8.62 -1.22412192063 -0.277447570509 -432 8.64 -1.21857644724 -0.277092420635 -433 8.66 -1.21303851096 -0.276694194842 -434 8.68 -1.20750895348 -0.276254861174 -435 8.7 -1.20198857794 -0.275776310556 -436 8.72 -1.19647815038 -0.275260359835 -437 8.74 -1.19097840123 -0.274708754702 -438 8.76 -1.18549002669 -0.274123172492 -439 8.78 -1.18001369009 -0.273505224869 -440 8.8 -1.17455002313 -0.272856460401 -441 8.82 -1.16909962718 -0.272178367032 -442 8.84 -1.16366307443 -0.271472374453 -443 8.86 -1.15824090903 -0.270739856375 -444 8.88 -1.1528336482 -0.269982132713 -445 8.9 -1.14744178329 -0.269200471678 -446 8.92 -1.14206578078 -0.26839609179 -447 8.94 -1.13670608326 -0.267570163805 -448 8.96 -1.13136311038 -0.266723812565 -449 8.98 -1.1260372597 -0.26585811878 -450 9.0 -1.12072890764 -0.264974120729 -451 9.02 -1.11543841024 -0.2640728159 -452 9.04 -1.11016610399 -0.263155162565 -453 9.06 -1.10491230659 -0.262222081284 -454 9.08 -1.09967731769 -0.261274456364 -455 9.1 -1.09446141962 -0.260313137244 -456 9.12 -1.08926487805 -0.259338939836 -457 9.14 -1.08408794265 -0.258352647809 -458 9.16 -1.07893084774 -0.257355013824 -459 9.18 -1.07379381288 -0.256346760718 -460 9.2 -1.06867704347 -0.255328582644 -461 9.22 -1.06358073129 -0.254301146164 -462 9.24 -1.05850505508 -0.253265091305 -463 9.26 -1.053450181 -0.252221032561 -464 9.28 -1.04841626319 -0.251169559871 -465 9.3 -1.04340344425 -0.25011123955 -466 9.32 -1.03841185563 -0.249046615186 -467 9.34 -1.03344161818 -0.2479762085 -468 9.36 -1.0284928425 -0.246900520178 -469 9.38 -1.02356562938 -0.245820030663 -470 9.4 -1.0186600702 -0.244735200927 -471 9.42 -1.01377624733 -0.243646473201 -472 9.44 -1.00891423443 -0.242554271687 -473 9.46 -1.0040740969 -0.241459003238 -474 9.48 -0.999255892143 -0.240361058009 -475 9.5 -0.994459669928 -0.239260810093 -476 9.52 -0.989685472697 -0.238158618121 -477 9.54 -0.984933335869 -0.237054825845 -478 9.56 -0.980203288132 -0.235949762702 -479 9.58 -0.975495351726 -0.234843744346 -480 9.6 -0.970809542708 -0.233737073173 -481 9.62 -0.966145871217 -0.232630038816 -482 9.64 -0.961504341725 -0.231522918625 -483 9.66 -0.956884953272 -0.230415978128 -484 9.68 -0.952287699705 -0.229309471477 -485 9.7 -0.947712569897 -0.228203641873 -486 9.72 -0.943159547963 -0.22709872198 -487 9.74 -0.938628613467 -0.225994934317 -488 9.76 -0.934119741622 -0.224892491642 -489 9.78 -0.929632903477 -0.223791597316 -490 9.8 -0.925168066109 -0.222692445658 -491 9.82 -0.920725192794 -0.221595222284 -492 9.84 -0.916304243179 -0.220500104432 -493 9.86 -0.91190517345 -0.219407261278 -494 9.88 -0.907527936486 -0.218316854241 -495 9.9 -0.903172482012 -0.217229037271 -496 9.92 -0.898838756748 -0.216143957132 -497 9.94 -0.894526704547 -0.215061753669 -498 9.96 -0.890236266534 -0.213982560076 -499 9.98 -0.885967381232 -0.212906503136 -500 10.0 -0.881719984692 -0.211833703472 -501 10.02 -0.877494010612 -0.210764275774 -502 10.04 -0.873289390453 -0.209698329022 -503 10.06 -0.869106053554 -0.208635966708 -504 10.08 -0.864943927233 -0.207577287034 -505 10.1 -0.860802936899 -0.206522383122 -506 10.12 -0.856683006147 -0.205471343199 -507 10.14 -0.852584056854 -0.204424250786 -508 10.16 -0.848506009271 -0.203381184875 -509 10.18 -0.844448782117 -0.202342220105 -510 10.2 -0.840412292656 -0.201307426921 -511 10.22 -0.836396456786 -0.20027687174 -512 10.24 -0.832401189115 -0.199250617102 -513 10.26 -0.828426403039 -0.19822872182 -514 10.28 -0.824472010811 -0.197211241119 -515 10.3 -0.820537923617 -0.196198226777 -516 10.32 -0.81662405164 -0.195189727259 -517 10.34 -0.812730304126 -0.19418578784 -518 10.36 -0.808856589444 -0.193186450732 -519 10.38 -0.805002815152 -0.1921917552 -520 10.4 -0.801168888049 -0.191201737679 -521 10.42 -0.797354714233 -0.190216431881 -522 10.44 -0.793560199154 -0.189235868906 -523 10.46 -0.789785247667 -0.188260077336 -524 10.48 -0.786029764076 -0.187289083343 -525 10.5 -0.782293652189 -0.186322910778 -526 10.52 -0.778576815358 -0.185361581264 -527 10.54 -0.774879156522 -0.184405114284 -528 10.56 -0.771200578253 -0.183453527268 -529 10.58 -0.767540982794 -0.182506835671 -530 10.6 -0.763900272099 -0.181565053055 -531 10.62 -0.760278347867 -0.180628191165 -532 10.64 -0.75667511158 -0.179696260001 -533 10.66 -0.753090464539 -0.17876926789 -534 10.68 -0.749524307893 -0.177847221551 -535 10.7 -0.745976542671 -0.176930126167 -536 10.72 -0.742447069815 -0.176017985441 -537 10.74 -0.738935790206 -0.175110801662 -538 10.76 -0.735442604695 -0.174208575761 -539 10.78 -0.731967414126 -0.173311307369 -540 10.8 -0.728510119361 -0.172418994873 -541 10.82 -0.72507062131 -0.171531635464 -542 10.84 -0.721648820948 -0.170649225192 -543 10.86 -0.718244619341 -0.169771759015 -544 10.88 -0.714857917667 -0.168899230842 -545 10.9 -0.711488617235 -0.168031633581 -546 10.92 -0.708136619505 -0.167168959186 -547 10.94 -0.704801826108 -0.166311198692 -548 10.96 -0.701484138863 -0.165458342262 -549 10.98 -0.698183459794 -0.164610379221 -550 11.0 -0.694899691148 -0.1637672981 -551 11.02 -0.691632735406 -0.162929086665 -552 11.04 -0.688382495303 -0.162095731957 -553 11.06 -0.68514887384 -0.161267220326 -554 11.08 -0.681931774298 -0.160443537459 -555 11.1 -0.678731100249 -0.159624668416 -556 11.12 -0.675546755573 -0.15881059766 -557 11.14 -0.672378644462 -0.15800130908 -558 11.16 -0.669226671439 -0.157196786028 -559 11.18 -0.666090741365 -0.156397011339 -560 11.2 -0.662970759447 -0.155601967361 -561 11.22 -0.659866631253 -0.154811635976 -562 11.24 -0.656778262715 -0.154025998629 -563 11.26 -0.653705560141 -0.153245036348 -564 11.28 -0.650648430223 -0.152468729768 -565 11.3 -0.647606780043 -0.15169705915 -566 11.32 -0.644580517084 -0.150930004405 -567 11.34 -0.641569549231 -0.150167545112 -568 11.36 -0.638573784781 -0.149409660536 -569 11.38 -0.635593132451 -0.148656329652 -570 11.4 -0.632627501379 -0.147907531156 -571 11.42 -0.629676801133 -0.147163243484 -572 11.44 -0.626740941713 -0.146423444834 -573 11.46 -0.62381983356 -0.145688113174 -574 11.48 -0.620913387554 -0.144957226261 -575 11.5 -0.618021515027 -0.144230761656 -576 11.52 -0.615144127757 -0.143508696739 -577 11.54 -0.612281137978 -0.14279100872 -578 11.56 -0.609432458382 -0.142077674653 -579 11.58 -0.606598002119 -0.141368671449 -580 11.6 -0.603777682806 -0.140663975889 -581 11.62 -0.600971414522 -0.139963564633 -582 11.64 -0.598179111815 -0.139267414235 -583 11.66 -0.595400689704 -0.138575501149 -584 11.68 -0.592636063678 -0.137887801745 -585 11.7 -0.589885149701 -0.137204292313 -586 11.72 -0.587147864211 -0.136524949077 -587 11.74 -0.584424124122 -0.135849748201 -588 11.76 -0.581713846826 -0.135178665802 -589 11.78 -0.579016950193 -0.134511677954 -590 11.8 -0.576333352571 -0.133848760697 -591 11.82 -0.573662972788 -0.133189890048 -592 11.84 -0.571005730151 -0.132535042004 -593 11.86 -0.56836154445 -0.131884192552 -594 11.88 -0.565730335952 -0.131237317677 -595 11.9 -0.563112025406 -0.130594393364 -596 11.92 -0.560506534041 -0.129955395608 -597 11.94 -0.557913783565 -0.129320300421 -598 11.96 -0.555333696166 -0.128689083832 -599 11.98 -0.552766194514 -0.1280617219 -600 12.0 -0.550211201752 -0.127438190715 -601 12.02 -0.547668641506 -0.126818466403 -602 12.04 -0.545138437876 -0.126202525133 -603 12.06 -0.542620515439 -0.125590343118 -604 12.08 -0.540114799247 -0.124981896625 -605 12.1 -0.537621214828 -0.124377161973 -606 12.12 -0.53513968818 -0.123776115544 -607 12.14 -0.532670145775 -0.123178733779 -608 12.16 -0.530212514555 -0.122584993188 -609 12.18 -0.52776672193 -0.121994870352 -610 12.2 -0.525332695778 -0.121408341923 -611 12.22 -0.522910364445 -0.120825384632 -612 12.24 -0.52049965674 -0.120245975289 -613 12.26 -0.518100501935 -0.119670090788 -614 12.28 -0.515712829763 -0.119097708107 -615 12.3 -0.513336570418 -0.118528804313 -616 12.32 -0.51097165455 -0.117963356563 -617 12.34 -0.508618013267 -0.11740134211 -618 12.36 -0.506275578128 -0.116842738298 -619 12.38 -0.503944281147 -0.116287522571 -620 12.4 -0.501624054788 -0.115735672472 -621 12.42 -0.49931483196 -0.115187165645 -622 12.44 -0.497016546022 -0.114641979838 -623 12.46 -0.494729130774 -0.114100092904 -624 12.48 -0.49245252046 -0.1135614828 -625 12.5 -0.490186649763 -0.113026127594 -626 12.52 -0.487931453803 -0.112494005462 -627 12.54 -0.485686868135 -0.11196509469 -628 12.56 -0.48345282875 -0.111439373678 -629 12.58 -0.481229272066 -0.110916820936 -630 12.6 -0.479016134933 -0.110397415091 -631 12.62 -0.476813354625 -0.109881134884 -632 12.64 -0.474620868841 -0.109367959171 -633 12.66 -0.472438615702 -0.108857866928 -634 12.68 -0.470266533747 -0.108350837244 -635 12.7 -0.468104561934 -0.107846849332 -636 12.72 -0.465952639633 -0.107345882519 -637 12.74 -0.463810706629 -0.106847916255 -638 12.76 -0.461678703116 -0.106352930108 -639 12.78 -0.459556569693 -0.105860903769 -640 12.8 -0.457444247367 -0.105371817049 -641 12.82 -0.455341677547 -0.10488564988 -642 12.84 -0.453248802042 -0.104402382317 -643 12.86 -0.451165563056 -0.103921994536 -644 12.88 -0.449091903193 -0.103444466836 -645 12.9 -0.447027765446 -0.102969779639 -646 12.92 -0.4449730932 -0.102497913489 -647 12.94 -0.442927830229 -0.102028849053 -648 12.96 -0.440891920688 -0.101562567122 -649 12.98 -0.438865309121 -0.101099048608 -650 13.0 -0.436847940448 -0.100638274548 -651 13.02 -0.434839759968 -0.100180226101 -652 13.04 -0.432840713358 -0.0997248845489 -653 13.06 -0.430850746664 -0.0992722312959 -654 13.08 -0.428869806307 -0.0988222478696 -655 13.1 -0.426897839073 -0.0983749159199 -656 13.12 -0.424934792115 -0.0979302172191 -657 13.14 -0.42298061295 -0.0974881336614 -658 13.16 -0.421035249454 -0.097048647263 -659 13.18 -0.419098649864 -0.0966117401617 -660 13.2 -0.417170762771 -0.0961773946166 -661 13.22 -0.41525153712 -0.0957455930079 -662 13.24 -0.413340922208 -0.0953163178365 -663 13.26 -0.411438867679 -0.0948895517235 -664 13.28 -0.409545323527 -0.0944652774101 -665 13.3 -0.407660240085 -0.0940434777572 -666 13.32 -0.405783568032 -0.0936241357448 -667 13.34 -0.403915258384 -0.0932072344716 -668 13.36 -0.402055262494 -0.0927927571548 -669 13.38 -0.400203532049 -0.0923806871294 -670 13.4 -0.39836001907 -0.091971007848 -671 13.42 -0.396524675907 -0.0915637028799 -672 13.44 -0.394697455235 -0.0911587559112 -673 13.46 -0.392878310058 -0.0907561507435 -674 13.48 -0.391067193701 -0.0903558712944 -675 13.5 -0.389264059808 -0.0899579015961 -676 13.52 -0.387468862344 -0.0895622257951 -677 13.54 -0.385681555589 -0.089168828152 -678 13.56 -0.383902094135 -0.0887776930406 -679 13.58 -0.382130432887 -0.0883888049474 -680 13.6 -0.380366527059 -0.088002148471 -681 13.62 -0.378610332173 -0.0876177083216 -682 13.64 -0.376861804052 -0.0872354693205 -683 13.66 -0.375120898826 -0.0868554163993 -684 13.68 -0.373387572922 -0.0864775345994 -685 13.7 -0.371661783067 -0.0861018090713 -686 13.72 -0.369943486282 -0.0857282250742 -687 13.74 -0.368232639885 -0.0853567679751 -688 13.76 -0.366529201481 -0.0849874232486 -689 13.78 -0.364833128968 -0.0846201764757 -690 13.8 -0.363144380531 -0.0842550133436 -691 13.82 -0.361462914638 -0.083891919645 -692 13.84 -0.359788690043 -0.0835308812773 -693 13.86 -0.358121665778 -0.0831718842421 -694 13.88 -0.356461801157 -0.0828149146446 -695 13.9 -0.354809055768 -0.0824599586927 -696 13.92 -0.353163389476 -0.0821070026966 -697 13.94 -0.351524762418 -0.0817560330682 -698 13.96 -0.349893135001 -0.0814070363201 -699 13.98 -0.348268467902 -0.0810599990654 -700 14.0 -0.346650722064 -0.0807149080166 -701 14.02 -0.345039858694 -0.0803717499853 -702 14.04 -0.343435839265 -0.0800305118814 -703 14.06 -0.341838625506 -0.0796911807123 -704 14.08 -0.340248179409 -0.0793537435825 -705 14.1 -0.338664463221 -0.079018187693 -706 14.12 -0.337087439445 -0.0786845003402 -707 14.14 -0.335517070835 -0.0783526689157 -708 14.16 -0.333953320399 -0.0780226809053 -709 14.18 -0.332396151392 -0.0776945238888 -710 14.2 -0.330845527319 -0.0773681855387 -711 14.22 -0.329301411928 -0.0770436536203 -712 14.24 -0.327763769212 -0.0767209159903 -713 14.26 -0.326232563407 -0.0763999605967 -714 14.28 -0.324707758986 -0.076080775478 -715 14.3 -0.323189320665 -0.0757633487623 -716 14.32 -0.321677213392 -0.075447668667 -717 14.34 -0.320171402352 -0.0751337234981 -718 14.36 -0.318671852963 -0.0748215016493 -719 14.38 -0.317178530874 -0.0745109916017 -720 14.4 -0.315691401963 -0.0742021819228 -721 14.42 -0.314210432337 -0.0738950612663 -722 14.44 -0.312735588328 -0.073589618371 -723 14.46 -0.311266836492 -0.0732858420606 -724 14.48 -0.309804143609 -0.0729837212427 -725 14.5 -0.308347476679 -0.0726832449085 -726 14.52 -0.306896802922 -0.0723844021319 -727 14.54 -0.305452089775 -0.072087182069 -728 14.56 -0.304013304893 -0.0717915739575 -729 14.58 -0.302580416142 -0.0714975671162 -730 14.6 -0.301153391604 -0.071205150944 -731 14.62 -0.29973219957 -0.0709143149198 -732 14.64 -0.298316808542 -0.0706250486013 -733 14.66 -0.29690718723 -0.0703373416252 -734 14.68 -0.29550330455 -0.0700511837056 -735 14.7 -0.294105129623 -0.0697665646344 -736 14.72 -0.292712631773 -0.06948347428 -737 14.74 -0.291325780527 -0.069201902587 -738 14.76 -0.289944545612 -0.0689218395755 -739 14.78 -0.288568896953 -0.0686432753407 -740 14.8 -0.287198804672 -0.068366200052 -741 14.82 -0.285834239089 -0.0680906039529 -742 14.84 -0.284475170717 -0.0678164773599 -743 14.86 -0.283121570262 -0.0675438106623 -744 14.88 -0.281773408622 -0.0672725943215 -745 14.9 -0.280430656883 -0.0670028188703 -746 14.92 -0.279093286324 -0.0667344749127 -747 14.94 -0.277761268406 -0.066467553123 -748 14.96 -0.276434574779 -0.0662020442454 -749 14.98 -0.275113177278 -0.0659379390934 -750 15.0 -0.273797047918 -0.0656752285492 -751 15.02 -0.272486158899 -0.0654139035635 -752 15.04 -0.271180482599 -0.0651539551544 -753 15.06 -0.269879991575 -0.0648953744073 -754 15.08 -0.268584658563 -0.0646381524742 -755 15.1 -0.267294456476 -0.0643822805732 -756 15.12 -0.266009358398 -0.064127749988 -757 15.14 -0.264729337592 -0.0638745520673 -758 15.16 -0.263454367489 -0.0636226782243 -759 15.18 -0.262184421693 -0.0633721199364 -760 15.2 -0.260919473977 -0.0631228687444 -761 15.22 -0.259659498285 -0.062874916252 -762 15.24 -0.258404468725 -0.0626282541256 -763 15.26 -0.257154359572 -0.0623828740934 -764 15.28 -0.255909145268 -0.0621387679452 -765 15.3 -0.254668800416 -0.061895927532 -766 15.32 -0.253433299783 -0.061654344765 -767 15.34 -0.252202618295 -0.0614140116156 -768 15.36 -0.250976731041 -0.0611749201148 -769 15.38 -0.249755613266 -0.0609370623526 -770 15.4 -0.248539240374 -0.0607004304776 -771 15.42 -0.247327587926 -0.0604650166966 -772 15.44 -0.246120631637 -0.0602308132741 -773 15.46 -0.244918347377 -0.0599978125317 -774 15.48 -0.243720711169 -0.0597660068478 -775 15.5 -0.242527699187 -0.0595353886571 -776 15.52 -0.241339287756 -0.05930595045 -777 15.54 -0.240155453352 -0.0590776847726 -778 15.56 -0.238976172597 -0.0588505842256 -779 15.58 -0.237801422264 -0.0586246414643 -780 15.6 -0.236631179269 -0.0583998491983 -781 15.62 -0.235465420674 -0.0581762001905 -782 15.64 -0.234304123687 -0.057953687257 -783 15.66 -0.233147265658 -0.057732303267 -784 15.68 -0.231994824078 -0.0575120411416 -785 15.7 -0.23084677658 -0.0572928938542 -786 15.72 -0.229703100938 -0.0570748544293 -787 15.74 -0.228563775063 -0.0568579159429 -788 15.76 -0.227428777006 -0.0566420715213 -789 15.78 -0.226298084954 -0.0564273143414 -790 15.8 -0.22517167723 -0.0562136376296 -791 15.82 -0.224049532291 -0.0560010346619 -792 15.84 -0.222931628729 -0.0557894987635 -793 15.86 -0.22181794527 -0.0555790233081 -794 15.88 -0.220708460771 -0.0553696017175 -795 15.9 -0.21960315422 -0.0551612274618 -796 15.92 -0.218502004734 -0.0549538940582 -797 15.94 -0.217404991561 -0.0547475950712 -798 15.96 -0.216312094077 -0.0545423241119 -799 15.98 -0.215223291785 -0.0543380748379 -800 16.0 -0.214138564315 -0.0541348409526 -801 16.02 -0.21305789142 -0.0539326162051 -802 16.04 -0.21198125298 -0.0537313943897 -803 16.06 -0.210908628999 -0.0535311693457 -804 16.08 -0.209839999602 -0.0533319349567 -805 16.1 -0.208775345037 -0.0531336851505 -806 16.12 -0.207714645672 -0.0529364138987 -807 16.14 -0.206657881997 -0.0527401152166 -808 16.16 -0.205605034619 -0.0525447831621 -809 16.18 -0.204556084266 -0.0523504118362 -810 16.2 -0.20351101178 -0.0521569953823 -811 16.22 -0.202469798123 -0.0519645279856 -812 16.24 -0.201432424372 -0.0517730038733 -813 16.26 -0.200398871718 -0.0515824173138 -814 16.28 -0.199369121467 -0.0513927626166 -815 16.3 -0.198343155039 -0.051204034132 -816 16.32 -0.197320953965 -0.0510162262506 -817 16.34 -0.196302499889 -0.050829333403 -818 16.36 -0.195287774565 -0.0506433500599 -819 16.38 -0.194276759859 -0.0504582707309 -820 16.4 -0.193269437746 -0.0502740899651 -821 16.42 -0.192265790306 -0.0500908023503 -822 16.44 -0.191265799733 -0.0499084025129 -823 16.46 -0.190269448323 -0.0497268851171 -824 16.48 -0.189276718481 -0.0495462448654 -825 16.5 -0.188287592716 -0.0493664764977 -826 16.52 -0.187302053643 -0.0491875747911 -827 16.54 -0.186320083981 -0.0490095345599 -828 16.56 -0.185341666552 -0.0488323506547 -829 16.58 -0.18436678428 -0.0486560179629 -830 16.6 -0.183395420192 -0.0484805314077 -831 16.62 -0.182427557417 -0.0483058859483 -832 16.64 -0.181463179181 -0.0481320765793 -833 16.66 -0.180502268813 -0.0479590983305 -834 16.68 -0.179544809739 -0.0477869462668 -835 16.7 -0.178590785487 -0.0476156154877 -836 16.72 -0.177640179677 -0.0474451011271 -837 16.74 -0.176692976031 -0.0472753983531 -838 16.76 -0.175749158364 -0.0471065023674 -839 16.78 -0.174808710589 -0.0469384084057 -840 16.8 -0.173871616713 -0.0467711117367 -841 16.82 -0.172937860836 -0.0466046076623 -842 16.84 -0.172007427154 -0.0464388915171 -843 16.86 -0.171080299953 -0.0462739586683 -844 16.88 -0.170156463616 -0.0461098045155 -845 16.9 -0.169235902612 -0.04594642449 -846 16.92 -0.168318601505 -0.0457838140552 -847 16.94 -0.167404544949 -0.0456219687059 -848 16.96 -0.166493717686 -0.0454608839681 -849 16.98 -0.165586104549 -0.0453005553988 -850 17.0 -0.164681690459 -0.045140978586 -851 17.02 -0.163780460423 -0.044982149148 -852 17.04 -0.162882399539 -0.0448240627335 -853 17.06 -0.161987492989 -0.0446667150213 -854 17.08 -0.161095726042 -0.0445101017198 -855 17.1 -0.160207084053 -0.0443542185673 -856 17.12 -0.15932155246 -0.0441990613312 -857 17.14 -0.158439116788 -0.0440446258081 -858 17.16 -0.157559762644 -0.0438909078236 -859 17.18 -0.156683475719 -0.0437379032318 -860 17.2 -0.155810241787 -0.0435856079154 -861 17.22 -0.154940046702 -0.0434340177851 -862 17.24 -0.154072876401 -0.0432831287799 -863 17.26 -0.153208716903 -0.0431329368663 -864 17.28 -0.152347554306 -0.0429834380385 -865 17.3 -0.151489374787 -0.0428346283181 -866 17.32 -0.150634164605 -0.0426865037537 -867 17.34 -0.149781910096 -0.0425390604208 -868 17.36 -0.148932597673 -0.0423922944219 -869 17.38 -0.148086213829 -0.0422462018856 -870 17.4 -0.147242745133 -0.0421007789672 -871 17.42 -0.146402178232 -0.0419560218477 -872 17.44 -0.145564499846 -0.0418119267343 -873 17.46 -0.144729696774 -0.0416684898597 -874 17.48 -0.143897755889 -0.0415257074823 -875 17.5 -0.143068664136 -0.0413835758856 -876 17.52 -0.142242408539 -0.0412420913782 -877 17.54 -0.141418976192 -0.0411012502937 -878 17.56 -0.140598354262 -0.0409610489904 -879 17.58 -0.139780529991 -0.0408214838511 -880 17.6 -0.138965490691 -0.040682551283 -881 17.62 -0.138153223746 -0.0405442477172 -882 17.64 -0.137343716613 -0.0404065696091 -883 17.66 -0.136536956816 -0.0402695134376 -884 17.68 -0.135732931952 -0.0401330757054 -885 17.7 -0.134931629688 -0.0399972529384 -886 17.72 -0.134133037758 -0.0398620416858 -887 17.74 -0.133337143966 -0.0397274385201 -888 17.76 -0.132543936186 -0.0395934400363 -889 17.78 -0.131753402356 -0.0394600428522 -890 17.8 -0.130965530486 -0.0393272436083 -891 17.82 -0.130180308648 -0.0391950389674 -892 17.84 -0.129397724985 -0.0390634256142 -893 17.86 -0.128617767704 -0.0389324002559 -894 17.88 -0.127840425077 -0.0388019596211 -895 17.9 -0.127065685442 -0.0386721004602 -896 17.92 -0.126293537203 -0.0385428195454 -897 17.94 -0.125523968827 -0.0384141136698 -898 17.96 -0.124756968844 -0.038285979648 -899 17.98 -0.12399252585 -0.0381584143155 -900 18.0 -0.123230628501 -0.0380314145287 -901 18.02 -0.122471265519 -0.0379049771648 -902 18.04 -0.121714425686 -0.0377790991214 -903 18.06 -0.120960097846 -0.0376537773164 -904 18.08 -0.120208270905 -0.0375290086883 -905 18.1 -0.119458933831 -0.0374047901954 -906 18.12 -0.11871207565 -0.0372811188161 -907 18.14 -0.117967685451 -0.0371579915483 -908 18.16 -0.117225752381 -0.0370354054099 -909 18.18 -0.116486265647 -0.0369133574381 -910 18.2 -0.115749214515 -0.0367918446895 -911 18.22 -0.11501458831 -0.0366708642398 -912 18.24 -0.114282376416 -0.0365504131839 -913 18.26 -0.113552568273 -0.0364304886354 -914 18.28 -0.11282515338 -0.0363110877269 -915 18.3 -0.112100121292 -0.0361922076096 -916 18.32 -0.111377461622 -0.0360738454529 -917 18.34 -0.110657164039 -0.0359559984449 -918 18.36 -0.109939218269 -0.0358386637917 -919 18.38 -0.109223614091 -0.0357218387177 -920 18.4 -0.108510341341 -0.0356055204649 -921 18.42 -0.107799389911 -0.0354897062933 -922 18.44 -0.107090749747 -0.0353743934808 -923 18.46 -0.106384410848 -0.0352595793223 -924 18.48 -0.105680363268 -0.0351452611307 -925 18.5 -0.104978597114 -0.0350314362357 -926 18.52 -0.104279102547 -0.0349181019845 -927 18.54 -0.103581869781 -0.0348052557411 -928 18.56 -0.102886889082 -0.0346928948865 -929 18.58 -0.102194150767 -0.0345810168186 -930 18.6 -0.101503645208 -0.0344696189517 -931 18.62 -0.100815362825 -0.0343586987167 -932 18.64 -0.100129294092 -0.0342482535611 -933 18.66 -0.0994454295322 -0.0341382809484 -934 18.68 -0.0987637597204 -0.0340287783585 -935 18.7 -0.0980842752811 -0.0339197432873 -936 18.72 -0.0974069668887 -0.0338111732465 -937 18.74 -0.0967318252675 -0.0337030657637 -938 18.76 -0.0960588411908 -0.0335954183822 -939 18.78 -0.0953880054812 -0.0334882286609 -940 18.8 -0.0947193090095 -0.0333814941741 -941 18.82 -0.0940527426954 -0.0332752125115 -942 18.84 -0.0933882975062 -0.0331693812782 -943 18.86 -0.0927259644573 -0.033063998094 -944 18.88 -0.0920657346112 -0.0329590605941 -945 18.9 -0.0914075990779 -0.0328545664286 -946 18.92 -0.0907515490141 -0.0327505132621 -947 18.94 -0.0900975756229 -0.0326468987742 -948 18.96 -0.089445670154 -0.032543720659 -949 18.98 -0.0887958239027 -0.0324409766249 -950 19.0 -0.0881480282103 -0.032338664395 -951 19.02 -0.0875022744633 -0.0322367817064 -952 19.04 -0.0868585540934 -0.0321353263106 -953 19.06 -0.0862168585771 -0.0320342959728 -954 19.08 -0.0855771794356 -0.0319336884725 -955 19.1 -0.084939508234 -0.0318335016031 -956 19.12 -0.0843038365819 -0.0317337331714 -957 19.14 -0.0836701561321 -0.0316343809981 -958 19.16 -0.0830384585813 -0.0315354429176 -959 19.18 -0.0824087356692 -0.0314369167774 -960 19.2 -0.0817809791782 -0.0313388004388 -961 19.22 -0.0811551809338 -0.031241091776 -962 19.24 -0.0805313328034 -0.0311437886765 -963 19.26 -0.079909426697 -0.031046889041 -964 19.28 -0.079289454566 -0.030950390783 -965 19.3 -0.0786714084036 -0.0308542918291 -966 19.32 -0.0780552802445 -0.0307585901186 -967 19.34 -0.0774410621642 -0.0306632836034 -968 19.36 -0.0768287462793 -0.0305683702482 -969 19.38 -0.0762183247467 -0.0304738480301 -970 19.4 -0.0756097897639 -0.0303797149388 -971 19.42 -0.0750031335683 -0.0302859689762 -972 19.44 -0.0743983484373 -0.0301926081566 -973 19.46 -0.0737954266876 -0.0300996305063 -974 19.48 -0.0731943606756 -0.0300070340638 -975 19.5 -0.0725951427967 -0.0299148168796 -976 19.52 -0.071997765485 -0.0298229770161 -977 19.54 -0.0714022212134 -0.0297315125477 -978 19.56 -0.0708085024932 -0.0296404215602 -979 19.58 -0.0702166018738 -0.0295497021514 -980 19.6 -0.0696265119425 -0.0294593524306 -981 19.62 -0.0690382253245 -0.0293693705184 -982 19.64 -0.0684517346822 -0.0292797545471 -983 19.66 -0.0678670327154 -0.0291905026603 -984 19.68 -0.0672841121609 -0.0291016130126 -985 19.7 -0.0667029657922 -0.0290130837702 -986 19.72 -0.0661235864195 -0.02892491311 -987 19.74 -0.0655459668893 -0.0288370992202 -988 19.76 -0.0649701000843 -0.0287496402998 -989 19.78 -0.0643959789228 -0.0286625345588 -990 19.8 -0.0638235963592 -0.028575780218 -991 19.82 -0.0632529453832 -0.0284893755087 -992 19.84 -0.0626840190197 -0.0284033186731 -993 19.86 -0.0621168103288 -0.0283176079638 -994 19.88 -0.0615513124053 -0.0282322416441 -995 19.9 -0.0609875183786 -0.0281472179874 -996 19.92 -0.0604254214128 -0.0280625352778 -997 19.94 -0.0598650147059 -0.0279781918096 -998 19.96 -0.0593062914901 -0.027894185887 -999 19.98 -0.0587492450313 -0.0278105158248 -1000 20.0 -0.0581938686292 -0.0277271799475 -1001 20.02 -0.0576401556166 -0.0276441765898 -1002 20.04 -0.0570880993599 -0.0275615040963 -1003 20.06 -0.056537693258 -0.0274791608214 -1004 20.08 -0.0559889307431 -0.0273971451294 -1005 20.1 -0.0554418052798 -0.0273154553941 -1006 20.12 -0.0548963103651 -0.0272340899992 -1007 20.14 -0.0543524395283 -0.0271530473379 -1008 20.16 -0.0538101863307 -0.027072325813 -1009 20.18 -0.0532695443654 -0.0269919238365 -1010 20.2 -0.0527305072574 -0.0269118398301 -1011 20.22 -0.0521930686629 -0.0268320722247 -1012 20.24 -0.0516572222695 -0.0267526194605 -1013 20.26 -0.0511229617959 -0.0266734799867 -1014 20.28 -0.0505902809917 -0.0265946522621 -1015 20.3 -0.0500591736373 -0.026516134754 -1016 20.32 -0.0495296335436 -0.0264379259393 -1017 20.34 -0.0490016545518 -0.0263600243033 -1018 20.36 -0.0484752305336 -0.0262824283405 -1019 20.38 -0.0479503553904 -0.0262051365543 -1020 20.4 -0.0474270230535 -0.0261281474567 -1021 20.42 -0.0469052274841 -0.0260514595684 -1022 20.44 -0.0463849626725 -0.0259750714189 -1023 20.46 -0.0458662226388 -0.0258989815462 -1024 20.48 -0.0453490014319 -0.0258231884968 -1025 20.5 -0.0448332931297 -0.0257476908257 -1026 20.52 -0.0443190918392 -0.0256724870964 -1027 20.54 -0.0438063916958 -0.0255975758806 -1028 20.56 -0.0432951868634 -0.0255229557586 -1029 20.58 -0.0427854715342 -0.0254486253186 -1030 20.6 -0.0422772399288 -0.0253745831572 -1031 20.62 -0.0417704862954 -0.0253008278792 -1032 20.64 -0.0412652049103 -0.0252273580972 -1033 20.66 -0.0407613900774 -0.0251541724321 -1034 20.68 -0.040259036128 -0.0250812695126 -1035 20.7 -0.039758137421 -0.0250086479756 -1036 20.72 -0.0392586883422 -0.0249363064654 -1037 20.74 -0.0387606833045 -0.0248642436347 -1038 20.76 -0.0382641167479 -0.0247924581434 -1039 20.78 -0.0377689831387 -0.0247209486595 -1040 20.8 -0.0372752769703 -0.0246497138585 -1041 20.82 -0.036782992762 -0.0245787524235 -1042 20.84 -0.0362921250596 -0.0245080630453 -1043 20.86 -0.0358026684351 -0.0244376444219 -1044 20.88 -0.0353146174863 -0.0243674952592 -1045 20.9 -0.0348279668369 -0.0242976142701 -1046 20.92 -0.0343427111362 -0.0242280001751 -1047 20.94 -0.0338588450591 -0.0241586517019 -1048 20.96 -0.0333763633058 -0.0240895675856 -1049 20.98 -0.0328952606017 -0.0240207465683 -1050 21.0 -0.0324155316974 -0.0239521873994 -1051 21.02 -0.0319371713684 -0.0238838888354 -1052 21.04 -0.0314601744149 -0.0238158496399 -1053 21.06 -0.0309845356618 -0.0237480685835 -1054 21.08 -0.0305102499587 -0.0236805444437 -1055 21.1 -0.0300373121794 -0.0236132760051 -1056 21.12 -0.0295657172219 -0.023546262059 -1057 21.14 -0.0290954600085 -0.0234795014037 -1058 21.16 -0.0286265354851 -0.0234129928442 -1059 21.18 -0.028158938622 -0.0233467351922 -1060 21.2 -0.0276926644126 -0.0232807272662 -1061 21.22 -0.0272277078743 -0.0232149678915 -1062 21.24 -0.0267640640477 -0.0231494558997 -1063 21.26 -0.0263017279969 -0.0230841901292 -1064 21.28 -0.0258406948088 -0.0230191694249 -1065 21.3 -0.0253809595937 -0.0229543926381 -1066 21.32 -0.0249225174848 -0.0228898586266 -1067 21.34 -0.0244653636377 -0.0228255662547 -1068 21.36 -0.0240094932312 -0.0227615143929 -1069 21.38 -0.0235549014661 -0.0226977019182 -1070 21.4 -0.023101583566 -0.0226341277136 -1071 21.42 -0.0226495347765 -0.0225707906687 -1072 21.44 -0.0221987503655 -0.0225076896791 -1073 21.46 -0.021749225623 -0.0224448236465 -1074 21.48 -0.0213009558606 -0.0223821914788 -1075 21.5 -0.020853936412 -0.02231979209 -1076 21.52 -0.0204081626323 -0.0222576244002 -1077 21.54 -0.0199636298985 -0.0221956873354 -1078 21.56 -0.0195203336085 -0.0221339798275 -1079 21.58 -0.0190782691821 -0.0220725008144 -1080 21.6 -0.0186374320597 -0.02201124924 -1081 21.62 -0.0181978177032 -0.0219502240539 -1082 21.64 -0.0177594215953 -0.0218894242115 -1083 21.66 -0.0173222392394 -0.0218288486741 -1084 21.68 -0.0168862661598 -0.0217684964086 -1085 21.7 -0.0164514979014 -0.0217083663878 -1086 21.72 -0.0160179300295 -0.0216484575898 -1087 21.74 -0.0155855581298 -0.0215887689986 -1088 21.76 -0.0151543778082 -0.0215292996039 -1089 21.78 -0.014724384691 -0.0214700484006 -1090 21.8 -0.0142955744243 -0.0214110143895 -1091 21.82 -0.0138679426741 -0.0213521965765 -1092 21.84 -0.0134414851265 -0.0212935939733 -1093 21.86 -0.013016197487 -0.0212352055967 -1094 21.88 -0.0125920754809 -0.0211770304692 -1095 21.9 -0.012169114853 -0.0211190676184 -1096 21.92 -0.0117473113675 -0.0210613160772 -1097 21.94 -0.0113266608076 -0.021003774884 -1098 21.96 -0.0109071589762 -0.0209464430823 -1099 21.98 -0.0104888016947 -0.0208893197208 -1100 22.0 -0.010071584804 -0.0208324038534 -1101 22.02 -0.00965550416359 -0.0207756945391 -1102 22.04 -0.0092405556517 -0.020719190842 -1103 22.06 -0.00882673516534 -0.0206628918315 -1104 22.08 -0.00841403862003 -0.0206067965819 -1105 22.1 -0.0080024619498 -0.0205509041723 -1106 22.12 -0.00759200110698 -0.0204952136871 -1107 22.14 -0.00718265206222 -0.0204397242155 -1108 22.16 -0.00677441080431 -0.0203844348517 -1109 22.18 -0.00636727334011 -0.0203293446947 -1110 22.2 -0.00596123569445 -0.0202744528484 -1111 22.22 -0.00555629391005 -0.0202197584216 -1112 22.24 -0.00515244404737 -0.0201652605278 -1113 22.26 -0.00474968218459 -0.0201109582853 -1114 22.28 -0.00434800441746 -0.0200568508172 -1115 22.3 -0.00394740685922 -0.0200029372512 -1116 22.32 -0.00354788564052 -0.0199492167196 -1117 22.34 -0.0031494369093 -0.0198956883597 -1118 22.36 -0.00275205683071 -0.0198423513132 -1119 22.38 -0.00235574158704 -0.0197892047262 -1120 22.4 -0.00196048737759 -0.0197362477497 -1121 22.42 -0.00156629041861 -0.0196834795391 -1122 22.44 -0.00117314694319 -0.0196308992543 -1123 22.46 -0.000781053201174 -0.0195785060596 -1124 22.48 -0.000390005459079 -0.019526299124 -1125 22.5 0.0 -0.0194742776206 -1126 22.52 0.0 0.0 -1127 22.54 0.0 0.0 -1128 22.56 0.0 0.0 -1129 22.58 0.0 0.0 -1130 22.6 0.0 0.0 diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.min deleted file mode 100644 index 6cbb92ad86..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.min +++ /dev/null @@ -1,28 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# Optional: Make sure the pairwise energies look reasonable: -#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0 -#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0 -#pair_write 1 2 1001 r 2.6 16.0 test_int-tail.dat i-t 0 0 -#pair_write 1 1 2573 r 2.6 16.0 test_int-int.dat i-i 0 0 -#pair_write 1 3 1001 r 2.6 16.0 test_int-head.dat i-h 0 0 -#pair_write 3 3 1001 r 2.6 16.0 test_head-head.dat h-h 0 0 - - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt deleted file mode 100644 index ab37d34b39..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt +++ /dev/null @@ -1,57 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example may require additional features and bug fixes for LAMMPS. -# Be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 2) Unpack it -# 3) copy the .cpp and .h files to the src folding of your lammps installation. -# 4) Compile LAMMPS. -# -# (If LAMMPS complains about an "Invalid pair_style" -# then you made a mistake in the instructions above.) -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - - -# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon -# for the "epsilon" used by the coarse-grained lipid. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -#restart 1000000 - -run 2000000 - -write_data system_after_npt.data - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt deleted file mode 100644 index 63d4cde4a1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Normally, I would minimize the system and equilibrate the system at constant -# pressure and temperature beforehand. If you run lammps with "run.in.npt", -# it will generate a data file "system_after_npt.data" with reasonable -# coordinates at that temperature and pressure. Then we could load it now: -# -#read_data system_after_npt.data - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -#restart 1000000 - -run 1000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt deleted file mode 100644 index c0fc605b6f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt +++ /dev/null @@ -1,16 +0,0 @@ ------ Description -------- - -This example contains an implementation of the DPPC lipid bilayer described in: -"Tunable generic model for fluid bilayer membranes" -Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh deleted file mode 100755 index 940205ff47..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh +++ /dev/null @@ -1,27 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - -# and, after that: - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpiexec -np 4 lmp_mpi -i run.in.npt -#or -#mpiexec -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh deleted file mode 100755 index 0d1c3fd00e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f tabulated_potential.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt deleted file mode 100644 index f70bc3b753..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0} - pbc box -shiftcenterrel {0.0 0.0 0.0} -width 0.5 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid.jpg b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid.jpg deleted file mode 100644 index f3445b18e6..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_t=0_nopbc_occ.jpg b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_t=0_nopbc_occ.jpg deleted file mode 100644 index e4f7ae0c9f..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_t=0_nopbc_occ.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_t=0_occ.jpg b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_t=0_occ.jpg deleted file mode 100644 index 8e125da5c1..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_t=0_occ.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_t=600000steps_npt_occ.jpg b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_t=600000steps_npt_occ.jpg deleted file mode 100644 index 0e0d095318..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_t=600000steps_npt_occ.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py deleted file mode 100755 index 7240296584..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py +++ /dev/null @@ -1,144 +0,0 @@ -#!/usr/bin/python2.7 - -import os,sys -from fractions import Fraction -from numpy import * - -### PARAMETERS ### -sigma = 1.00 -epsilon = 1.00 - -b_hh = 0.95 * sigma -b_ht = 0.95 * sigma -b_tt = 1.00 * sigma - -r_init = 0.000001 -r_max = sigma * 3. -r_space = 0.01 -################## - -### INPUTS ### -if len(sys.argv) == 2: - w_cut = float(sys.argv[1]) -else: - w_cut = 1.6 -# 1.6 seems to be 'good' for vesicles, bilayers 1.4 -############## - -def WCA_energy(b, r): -# Calculate WCA energy - E_pot = 0 - val1 = math.pow((b / r), 12) - val2 = -math.pow((b / r), 6) - E_pot = 4 * epsilon * (val1 + val2 + 0.25) - return E_pot - -def WCA_forces(b, r): -# Calculate WCA forces - Force = 0 - val1 = 24 * math.pow(b, 6) / math.pow(r, 7) - val2 = -48 * math.pow(b, 12) / math.pow(r, 13) - Force = -(val1 + val2) - return Force - -def Tail_energy(b, r, r_cut): -# Calculate extra Tail energy - E_pot = 0 - if (r < r_cut): - E_pot = -1 * epsilon - else: - val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut)) - E_pot = -1 * epsilon * math.pow(val1, 2) - return E_pot - -def Tail_forces(b, r, r_cut): - Force = 0 - if (r < r_cut): - Force = 0; - else: - val1 = math.sin((math.pi * (r - r_cut)) / w_cut) - Force = -math.pi * val1 / (2 * w_cut) - return Force - - -############## -ofile = open('tabulated_potential.dat', 'w') -tot_potential_hh = zeros((int(r_max / r_space) + 1, 4)) -tot_potential_ht = zeros((int(r_max / r_space) + 1, 4)) -tot_potential_tt = zeros((int(r_max / r_space) + 1, 4)) - -# Setup up formatting & distances in all arrays -for i in range(int(r_max / r_space)+1): - tot_potential_hh[:,0][i] = i+1 - tot_potential_ht[:,0][i] = i+1 - tot_potential_tt[:,0][i] = i+1 -for i in range(1, int(r_max / r_space)+1): - tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space - tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space - tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space -tot_potential_hh[:,1][0] = r_init -tot_potential_ht[:,1][0] = r_init -tot_potential_tt[:,1][0] = r_init - - - -ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut) -num = len(tot_potential_hh[:,0]) - -### Calcaulte first potential, H-H -ofile.write("HEAD_HEAD\n") -r_cut = 2**Fraction('1/6') * b_hh -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i]) - tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i]) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i])) -ofile.write("\n") - - - -### Calcaulte second potential, H-T -ofile.write("HEAD_TAIL\n") -r_cut = 2**Fraction('1/6') * b_ht -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i]) - tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i]) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i])) -ofile.write("\n") - - - -### Calcaulte third potential, T-T -# Also include extra tail-tail attraction term -ofile.write("TAIL_TAIL\n") -r_cut = 2**Fraction('1/6') * b_tt -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i]) - tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i]) - -max2 = int( (r_cut + w_cut) / r_space) -for i in range(1, max2+1): - tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut) - tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i])) -ofile.write("\n") - - -sys.exit() diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt deleted file mode 100644 index 64ea1785f3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt +++ /dev/null @@ -1,46 +0,0 @@ -# CDlipid is a lipid model from: -# "Tunable generic model for fluid bilayer membranes" -# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 -# (Author: David Stelter, BU) - -CDlipid { - # 3-bead model of COOKE, KREMER, DESERNO - write_once("In Init") { - units lj - atom_style full - - bond_style hybrid fene - angle_style hybrid harmonic - pair_style hybrid table linear 600 - pair_modify shift yes - special_bonds lj 0.0 1.0 1.0 - - neigh_modify every 1 delay 1 - neighbor 0.3 bin - } - write_once("In Settings") { - pair_coeff @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD - pair_coeff @atom:H @atom:T table tabulated_potential.dat HEAD_TAIL - # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) - pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 - bond_coeff @bond:B fene 30.0 1.5 1.0 1.0 - angle_coeff @angle:An harmonic 10.0 180 - } - write("Data Atoms") { - $atom:1 $mol:. @atom:H 0.0 0.00 0.00 2.46 - $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.51 - $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.56 - } - write("Data Bonds") { - $bond:b1 @bond:B $atom:1 $atom:2 - $bond:b2 @bond:B $atom:2 $atom:3 - } - write("Data Angles") { - $angle:a1 @angle:An $atom:1 $atom:2 $atom:3 - } - write_once("Data Masses") { - @atom:H 1.0 ## Head Bead - @atom:T 1.0 ## Tail Bead - } -} # CDlipid - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt deleted file mode 100644 index 59e08aeb2b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt +++ /dev/null @@ -1,74 +0,0 @@ -# Description: - -# This constructs a bilayer constructed from coarse-grained lipids -# (implicit solvent). "Tunable generic model for fluid bilayer membranes" -# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 - - - -import "cooke_deserno_lipid.lt" - -lipids = new CDlipid [32].move(1.178585, 0, 0) - [37].move(0.589293, 1.02068, 0) - [2].rot(180, 1, 0, 0) - - -# Move the lipds up to the center of the box -lipids[*][*][*].move(0,0,10.0) - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. We apply them below: -# width: 37.71472 = 32 * 1.05 * 2^(1/6) -# height: 37.76516 = 37 * 1.05 * 2^(1/6) * sqrt(3)/2 - -write_once("Data Boundary") { - 0 37.71472 xlo xhi - 0 37.76516 ylo yhi - 0 20.0 zlo zhi -} - - - - - - - - -# -------------- File ends here. Only comments below.------------------- - -# ------------------------------------ -# ------------- COMMENTS: ------------ -# ------------------------------------ -# -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 32 rows (each row is aligned with the x-axis) -# 37 columns (aligned at a 60 degree angle from the x axis) -# When wrapped onto a rectangular box, the dimensions of the system are: -# 32 * 2^(1/6) σ units in the X direction -# 37 * 2^(1/6) * sqrt(3)/2 σ units in the Y direction -# ------------------------------------ -# -# Below I show simple ways to create a lipid bilayer: -# -# 1) If you just want to make lipid bilayer out of lipids, -# without specifying the location of each lipid, you could use this syntax: -# lipids = new CDlipid [32][37][2] # 3-D array -# Later you can load in the coordinates of the lipds from a PDB file. -# Alternately you could also use a 1-dimensional array: -# lipids = new CDlipid [2368] # 1-D array. Note: 2368 = 32x37x2 -# It does not matter as long as the number of lipids is correct. -# Multidimensional arrays are only useful if you plan to apply independent -# coordinate transformations to each row and column and monolayer as above. -# -# 2) If you want to create a bilayer from a mixture of two lipids (named -# "lipidA", "lipidB"), you must replace "CDlipid" in the command above with -# random([lipidA,lipidB],[710,1658],12345) -# Here "710,1658" are the number of each molecule type (must sum to 32*37*2), -# and "12345" is an optional random seed: -# lipids = new random([lipidA,lipidB], [710,1658], 12345) -# [32].move(1.178585, 0, 0) -# [37].move(0.589293, 1.02068, 0) -# [2].rot(180, 1, 0, 0) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat deleted file mode 100644 index cd8dd4db7d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat +++ /dev/null @@ -1,4589 +0,0 @@ -# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc - -HEAD_HEAD -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 0.050000 8853259488081101.000000 2124782299721489152.000000 -7 0.060000 992951926207085.500000 198590391543644928.000000 -8 0.070000 156158887055179.062500 26770097065977256.000000 -9 0.080000 31453085537227.195312 4717963671829832.000000 -10 0.090000 7653019634383.599609 1020402986772367.875000 -11 0.100000 2161437410283.985352 259372665656012.125000 -12 0.110000 688699846600.110840 75130982888675.812500 -13 0.120000 242418934523.303925 24241942688387.753906 -14 0.130000 92772695554.949768 8563661551482.013672 -15 0.140000 38124343876.568542 3267817639811.164551 -16 0.150000 16658711862.666004 1332707274503.870850 -17 0.160000 7678803441.103481 575916830241.413208 -18 0.170000 3709726886.129636 261867373669.903687 -19 0.180000 1868327898.144181 124558074820.194244 -20 0.190000 976500000.999998 61675657894.736687 -21 0.200000 527649455.864879 31660345589.187614 -22 0.210000 293806260.511241 16789908645.082933 -23 0.220000 168114083.438129 9170566326.526011 -24 0.230000 98610181.495127 5145397135.359623 -25 0.240000 59169165.297856 2958842872.372237 -26 0.250000 36250908.888444 1740332628.538169 -27 0.260000 22640215.252607 1045152619.667436 -28 0.270000 14392928.420337 639854320.962319 -29 0.280000 9301695.744822 398774811.984595 -30 0.290000 6104017.717125 252682276.475626 -31 0.300000 4063098.921872 162604585.395105 -32 0.310000 2740806.847436 106159834.284035 -33 0.320000 1872013.228410 70251804.140783 -34 0.330000 1293637.623279 47082727.461649 -35 0.340000 903822.389327 31933167.708250 -36 0.350000 638028.370186 21902644.696022 -37 0.360000 454806.060338 15182681.781435 -38 0.370000 327194.054124 10630250.689058 -39 0.380000 237443.016602 7513588.353207 -40 0.390000 173734.710287 5358508.469115 -41 0.400000 128115.021129 3854188.581495 -42 0.410000 95175.694590 2794659.517251 -43 0.420000 71203.733281 2042016.387369 -44 0.430000 53626.450912 1503014.644703 -45 0.440000 40645.593596 1114014.575978 -46 0.450000 30993.690585 831193.088925 -47 0.460000 23770.248288 624115.416996 -48 0.470000 18330.617960 471472.559289 -49 0.480000 14209.942248 358228.692769 -50 0.490000 11070.674537 273695.309628 -51 0.500000 8666.076152 210220.029942 -52 0.510000 6814.633252 162286.683398 -53 0.520000 5381.995700 125892.872001 -54 0.530000 4268.136868 98116.253151 -55 0.540000 3398.163685 76810.165684 -56 0.550000 2715.696677 60388.560510 -57 0.560000 2178.071621 47673.030759 -58 0.570000 1752.840750 37783.319810 -59 0.580000 1415.206838 30058.470465 -60 0.590000 1146.130977 23999.705760 -61 0.600000 930.929708 19228.816970 -62 0.610000 758.229563 15457.682582 -63 0.620000 619.184089 12465.822566 -64 0.630000 506.884625 10083.785213 -65 0.640000 415.914818 8180.790148 -66 0.650000 342.012307 6655.493196 -67 0.660000 281.810669 5429.052488 -68 0.670000 232.641766 4439.899069 -69 0.680000 192.383722 3639.775908 -70 0.690000 159.343555 2990.725059 -71 0.700000 132.166200 2462.786676 -72 0.710000 109.763738 2032.234764 -73 0.720000 91.260139 1680.219270 -74 0.730000 75.947974 1391.717054 -75 0.740000 63.254382 1154.718549 -76 0.750000 52.714228 959.594954 -77 0.760000 43.948872 798.604206 -78 0.770000 36.649308 665.504021 -79 0.780000 30.562750 555.247832 -80 0.790000 25.481924 463.745109 -81 0.800000 21.236485 387.671861 -82 0.810000 17.686136 324.320364 -83 0.820000 14.715086 271.479665 -84 0.830000 12.227574 227.340274 -85 0.840000 10.144253 190.417955 -86 0.850000 8.399249 159.492629 -87 0.860000 6.937780 133.559247 -88 0.870000 5.714205 111.788215 -89 0.880000 4.690441 93.493410 -90 0.890000 3.834655 78.106288 -91 0.900000 3.120205 65.154867 -92 0.910000 2.524755 54.246625 -93 0.920000 2.029558 45.054564 -94 0.930000 1.618857 37.305814 -95 0.940000 1.279395 30.772315 -96 0.950000 1.000000 25.263158 -97 0.960000 0.771253 20.618297 -98 0.970000 0.585203 16.703371 -99 0.980000 0.435131 13.405424 -100 0.990000 0.315357 10.629373 -101 1.000000 0.221073 8.295079 -102 1.010000 0.148209 6.334918 -103 1.020000 0.093319 4.691763 -104 1.030000 0.053479 3.317301 -105 1.040000 0.026214 2.170635 -106 1.050000 0.009423 1.217110 -107 1.060000 0.001327 0.427337 -108 1.070000 0.000000 0.000000 -109 1.080000 0.000000 0.000000 -110 1.090000 0.000000 0.000000 -111 1.100000 0.000000 0.000000 -112 1.110000 0.000000 0.000000 -113 1.120000 0.000000 0.000000 -114 1.130000 0.000000 0.000000 -115 1.140000 0.000000 0.000000 -116 1.150000 0.000000 0.000000 -117 1.160000 0.000000 0.000000 -118 1.170000 0.000000 0.000000 -119 1.180000 0.000000 0.000000 -120 1.190000 0.000000 0.000000 -121 1.200000 0.000000 0.000000 -122 1.210000 0.000000 0.000000 -123 1.220000 0.000000 0.000000 -124 1.230000 0.000000 0.000000 -125 1.240000 0.000000 0.000000 -126 1.250000 0.000000 0.000000 -127 1.260000 0.000000 0.000000 -128 1.270000 0.000000 0.000000 -129 1.280000 0.000000 0.000000 -130 1.290000 0.000000 0.000000 -131 1.300000 0.000000 0.000000 -132 1.310000 0.000000 0.000000 -133 1.320000 0.000000 0.000000 -134 1.330000 0.000000 0.000000 -135 1.340000 0.000000 0.000000 -136 1.350000 0.000000 0.000000 -137 1.360000 0.000000 0.000000 -138 1.370000 0.000000 0.000000 -139 1.380000 0.000000 0.000000 -140 1.390000 0.000000 0.000000 -141 1.400000 0.000000 0.000000 -142 1.410000 0.000000 0.000000 -143 1.420000 0.000000 0.000000 -144 1.430000 0.000000 0.000000 -145 1.440000 0.000000 0.000000 -146 1.450000 0.000000 0.000000 -147 1.460000 0.000000 0.000000 -148 1.470000 0.000000 0.000000 -149 1.480000 0.000000 0.000000 -150 1.490000 0.000000 0.000000 -151 1.500000 0.000000 0.000000 -152 1.510000 0.000000 0.000000 -153 1.520000 0.000000 0.000000 -154 1.530000 0.000000 0.000000 -155 1.540000 0.000000 0.000000 -156 1.550000 0.000000 0.000000 -157 1.560000 0.000000 0.000000 -158 1.570000 0.000000 0.000000 -159 1.580000 0.000000 0.000000 -160 1.590000 0.000000 0.000000 -161 1.600000 0.000000 0.000000 -162 1.610000 0.000000 0.000000 -163 1.620000 0.000000 0.000000 -164 1.630000 0.000000 0.000000 -165 1.640000 0.000000 0.000000 -166 1.650000 0.000000 0.000000 -167 1.660000 0.000000 0.000000 -168 1.670000 0.000000 0.000000 -169 1.680000 0.000000 0.000000 -170 1.690000 0.000000 0.000000 -171 1.700000 0.000000 0.000000 -172 1.710000 0.000000 0.000000 -173 1.720000 0.000000 0.000000 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - -HEAD_TAIL -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 0.050000 8853259488081101.000000 2124782299721489152.000000 -7 0.060000 992951926207085.500000 198590391543644928.000000 -8 0.070000 156158887055179.062500 26770097065977256.000000 -9 0.080000 31453085537227.195312 4717963671829832.000000 -10 0.090000 7653019634383.599609 1020402986772367.875000 -11 0.100000 2161437410283.985352 259372665656012.125000 -12 0.110000 688699846600.110840 75130982888675.812500 -13 0.120000 242418934523.303925 24241942688387.753906 -14 0.130000 92772695554.949768 8563661551482.013672 -15 0.140000 38124343876.568542 3267817639811.164551 -16 0.150000 16658711862.666004 1332707274503.870850 -17 0.160000 7678803441.103481 575916830241.413208 -18 0.170000 3709726886.129636 261867373669.903687 -19 0.180000 1868327898.144181 124558074820.194244 -20 0.190000 976500000.999998 61675657894.736687 -21 0.200000 527649455.864879 31660345589.187614 -22 0.210000 293806260.511241 16789908645.082933 -23 0.220000 168114083.438129 9170566326.526011 -24 0.230000 98610181.495127 5145397135.359623 -25 0.240000 59169165.297856 2958842872.372237 -26 0.250000 36250908.888444 1740332628.538169 -27 0.260000 22640215.252607 1045152619.667436 -28 0.270000 14392928.420337 639854320.962319 -29 0.280000 9301695.744822 398774811.984595 -30 0.290000 6104017.717125 252682276.475626 -31 0.300000 4063098.921872 162604585.395105 -32 0.310000 2740806.847436 106159834.284035 -33 0.320000 1872013.228410 70251804.140783 -34 0.330000 1293637.623279 47082727.461649 -35 0.340000 903822.389327 31933167.708250 -36 0.350000 638028.370186 21902644.696022 -37 0.360000 454806.060338 15182681.781435 -38 0.370000 327194.054124 10630250.689058 -39 0.380000 237443.016602 7513588.353207 -40 0.390000 173734.710287 5358508.469115 -41 0.400000 128115.021129 3854188.581495 -42 0.410000 95175.694590 2794659.517251 -43 0.420000 71203.733281 2042016.387369 -44 0.430000 53626.450912 1503014.644703 -45 0.440000 40645.593596 1114014.575978 -46 0.450000 30993.690585 831193.088925 -47 0.460000 23770.248288 624115.416996 -48 0.470000 18330.617960 471472.559289 -49 0.480000 14209.942248 358228.692769 -50 0.490000 11070.674537 273695.309628 -51 0.500000 8666.076152 210220.029942 -52 0.510000 6814.633252 162286.683398 -53 0.520000 5381.995700 125892.872001 -54 0.530000 4268.136868 98116.253151 -55 0.540000 3398.163685 76810.165684 -56 0.550000 2715.696677 60388.560510 -57 0.560000 2178.071621 47673.030759 -58 0.570000 1752.840750 37783.319810 -59 0.580000 1415.206838 30058.470465 -60 0.590000 1146.130977 23999.705760 -61 0.600000 930.929708 19228.816970 -62 0.610000 758.229563 15457.682582 -63 0.620000 619.184089 12465.822566 -64 0.630000 506.884625 10083.785213 -65 0.640000 415.914818 8180.790148 -66 0.650000 342.012307 6655.493196 -67 0.660000 281.810669 5429.052488 -68 0.670000 232.641766 4439.899069 -69 0.680000 192.383722 3639.775908 -70 0.690000 159.343555 2990.725059 -71 0.700000 132.166200 2462.786676 -72 0.710000 109.763738 2032.234764 -73 0.720000 91.260139 1680.219270 -74 0.730000 75.947974 1391.717054 -75 0.740000 63.254382 1154.718549 -76 0.750000 52.714228 959.594954 -77 0.760000 43.948872 798.604206 -78 0.770000 36.649308 665.504021 -79 0.780000 30.562750 555.247832 -80 0.790000 25.481924 463.745109 -81 0.800000 21.236485 387.671861 -82 0.810000 17.686136 324.320364 -83 0.820000 14.715086 271.479665 -84 0.830000 12.227574 227.340274 -85 0.840000 10.144253 190.417955 -86 0.850000 8.399249 159.492629 -87 0.860000 6.937780 133.559247 -88 0.870000 5.714205 111.788215 -89 0.880000 4.690441 93.493410 -90 0.890000 3.834655 78.106288 -91 0.900000 3.120205 65.154867 -92 0.910000 2.524755 54.246625 -93 0.920000 2.029558 45.054564 -94 0.930000 1.618857 37.305814 -95 0.940000 1.279395 30.772315 -96 0.950000 1.000000 25.263158 -97 0.960000 0.771253 20.618297 -98 0.970000 0.585203 16.703371 -99 0.980000 0.435131 13.405424 -100 0.990000 0.315357 10.629373 -101 1.000000 0.221073 8.295079 -102 1.010000 0.148209 6.334918 -103 1.020000 0.093319 4.691763 -104 1.030000 0.053479 3.317301 -105 1.040000 0.026214 2.170635 -106 1.050000 0.009423 1.217110 -107 1.060000 0.001327 0.427337 -108 1.070000 0.000000 0.000000 -109 1.080000 0.000000 0.000000 -110 1.090000 0.000000 0.000000 -111 1.100000 0.000000 0.000000 -112 1.110000 0.000000 0.000000 -113 1.120000 0.000000 0.000000 -114 1.130000 0.000000 0.000000 -115 1.140000 0.000000 0.000000 -116 1.150000 0.000000 0.000000 -117 1.160000 0.000000 0.000000 -118 1.170000 0.000000 0.000000 -119 1.180000 0.000000 0.000000 -120 1.190000 0.000000 0.000000 -121 1.200000 0.000000 0.000000 -122 1.210000 0.000000 0.000000 -123 1.220000 0.000000 0.000000 -124 1.230000 0.000000 0.000000 -125 1.240000 0.000000 0.000000 -126 1.250000 0.000000 0.000000 -127 1.260000 0.000000 0.000000 -128 1.270000 0.000000 0.000000 -129 1.280000 0.000000 0.000000 -130 1.290000 0.000000 0.000000 -131 1.300000 0.000000 0.000000 -132 1.310000 0.000000 0.000000 -133 1.320000 0.000000 0.000000 -134 1.330000 0.000000 0.000000 -135 1.340000 0.000000 0.000000 -136 1.350000 0.000000 0.000000 -137 1.360000 0.000000 0.000000 -138 1.370000 0.000000 0.000000 -139 1.380000 0.000000 0.000000 -140 1.390000 0.000000 0.000000 -141 1.400000 0.000000 0.000000 -142 1.410000 0.000000 0.000000 -143 1.420000 0.000000 0.000000 -144 1.430000 0.000000 0.000000 -145 1.440000 0.000000 0.000000 -146 1.450000 0.000000 0.000000 -147 1.460000 0.000000 0.000000 -148 1.470000 0.000000 0.000000 -149 1.480000 0.000000 0.000000 -150 1.490000 0.000000 0.000000 -151 1.500000 0.000000 0.000000 -152 1.510000 0.000000 0.000000 -153 1.520000 0.000000 0.000000 -154 1.530000 0.000000 0.000000 -155 1.540000 0.000000 0.000000 -156 1.550000 0.000000 0.000000 -157 1.560000 0.000000 0.000000 -158 1.570000 0.000000 0.000000 -159 1.580000 0.000000 0.000000 -160 1.590000 0.000000 0.000000 -161 1.600000 0.000000 0.000000 -162 1.610000 0.000000 0.000000 -163 1.620000 0.000000 0.000000 -164 1.630000 0.000000 0.000000 -165 1.640000 0.000000 0.000000 -166 1.650000 0.000000 0.000000 -167 1.660000 0.000000 0.000000 -168 1.670000 0.000000 0.000000 -169 1.680000 0.000000 0.000000 -170 1.690000 0.000000 0.000000 -171 1.700000 0.000000 0.000000 -172 1.710000 0.000000 0.000000 -173 1.720000 0.000000 0.000000 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - -TAIL_TAIL_Wc_0.6 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999611 -0.103302 -115 1.140000 -0.997893 -0.240069 -116 1.150000 -0.994811 -0.376178 -117 1.160000 -0.990373 -0.511255 -118 1.170000 -0.984591 -0.644932 -119 1.180000 -0.977480 -0.776841 -120 1.190000 -0.969061 -0.906620 -121 1.200000 -0.959356 -1.033915 -122 1.210000 -0.948392 -1.158376 -123 1.220000 -0.936199 -1.279661 -124 1.230000 -0.922811 -1.397439 -125 1.240000 -0.908263 -1.511387 -126 1.250000 -0.892597 -1.621193 -127 1.260000 -0.875854 -1.726554 -128 1.270000 -0.858082 -1.827184 -129 1.280000 -0.839327 -1.922805 -130 1.290000 -0.819643 -2.013156 -131 1.300000 -0.799083 -2.097989 -132 1.310000 -0.777702 -2.177071 -133 1.320000 -0.755561 -2.250187 -134 1.330000 -0.732719 -2.317134 -135 1.340000 -0.709240 -2.377731 -136 1.350000 -0.685186 -2.431810 -137 1.360000 -0.660626 -2.479224 -138 1.370000 -0.635625 -2.519843 -139 1.380000 -0.610252 -2.553555 -140 1.390000 -0.584577 -2.580268 -141 1.400000 -0.558670 -2.599908 -142 1.410000 -0.532602 -2.612423 -143 1.420000 -0.506445 -2.617776 -144 1.430000 -0.480271 -2.615955 -145 1.440000 -0.454150 -2.606964 -146 1.450000 -0.428155 -2.590827 -147 1.460000 -0.402357 -2.567588 -148 1.470000 -0.376827 -2.537312 -149 1.480000 -0.351634 -2.500082 -150 1.490000 -0.326848 -2.455999 -151 1.500000 -0.302537 -2.405184 -152 1.510000 -0.278767 -2.347777 -153 1.520000 -0.255603 -2.283935 -154 1.530000 -0.233109 -2.213833 -155 1.540000 -0.211346 -2.137662 -156 1.550000 -0.190375 -2.055633 -157 1.560000 -0.170252 -1.967969 -158 1.570000 -0.151034 -1.874911 -159 1.580000 -0.132771 -1.776714 -160 1.590000 -0.115516 -1.673647 -161 1.600000 -0.099314 -1.565993 -162 1.610000 -0.084210 -1.454047 -163 1.620000 -0.070246 -1.338115 -164 1.630000 -0.057460 -1.218516 -165 1.640000 -0.045887 -1.095576 -166 1.650000 -0.035558 -0.969634 -167 1.660000 -0.026503 -0.841034 -168 1.670000 -0.018745 -0.710129 -169 1.680000 -0.012307 -0.577277 -170 1.690000 -0.007205 -0.442843 -171 1.700000 -0.003454 -0.307196 -172 1.710000 -0.001064 -0.170706 -173 1.720000 -0.000042 -0.033748 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.7 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999714 -0.075900 -115 1.140000 -0.998452 -0.176443 -116 1.150000 -0.996186 -0.276630 -117 1.160000 -0.992921 -0.376260 -118 1.170000 -0.988664 -0.475132 -119 1.180000 -0.983422 -0.573048 -120 1.190000 -0.977206 -0.669809 -121 1.200000 -0.970030 -0.765221 -122 1.210000 -0.961907 -0.859093 -123 1.220000 -0.952854 -0.951234 -124 1.230000 -0.942889 -1.041460 -125 1.240000 -0.932032 -1.129588 -126 1.250000 -0.920305 -1.215441 -127 1.260000 -0.907731 -1.298847 -128 1.270000 -0.894336 -1.379637 -129 1.280000 -0.880148 -1.457649 -130 1.290000 -0.865193 -1.532725 -131 1.300000 -0.849503 -1.604714 -132 1.310000 -0.833110 -1.673472 -133 1.320000 -0.816045 -1.738859 -134 1.330000 -0.798344 -1.800745 -135 1.340000 -0.780042 -1.859004 -136 1.350000 -0.761177 -1.913520 -137 1.360000 -0.741785 -1.964182 -138 1.370000 -0.721906 -2.010888 -139 1.380000 -0.701581 -2.053545 -140 1.390000 -0.680849 -2.092066 -141 1.400000 -0.659753 -2.126374 -142 1.410000 -0.638336 -2.156399 -143 1.420000 -0.616640 -2.182082 -144 1.430000 -0.594709 -2.203371 -145 1.440000 -0.572587 -2.220222 -146 1.450000 -0.550319 -2.232602 -147 1.460000 -0.527950 -2.240486 -148 1.470000 -0.505525 -2.243858 -149 1.480000 -0.483088 -2.242711 -150 1.490000 -0.460686 -2.237047 -151 1.500000 -0.438362 -2.226879 -152 1.510000 -0.416163 -2.212225 -153 1.520000 -0.394133 -2.193117 -154 1.530000 -0.372315 -2.169592 -155 1.540000 -0.350755 -2.141698 -156 1.550000 -0.329496 -2.109490 -157 1.560000 -0.308580 -2.073035 -158 1.570000 -0.288049 -2.032404 -159 1.580000 -0.267945 -1.987681 -160 1.590000 -0.248309 -1.938954 -161 1.600000 -0.229179 -1.886323 -162 1.610000 -0.210595 -1.829893 -163 1.620000 -0.192594 -1.769778 -164 1.630000 -0.175211 -1.706099 -165 1.640000 -0.158483 -1.638984 -166 1.650000 -0.142443 -1.568568 -167 1.660000 -0.127122 -1.494993 -168 1.670000 -0.112553 -1.418408 -169 1.680000 -0.098764 -1.338966 -170 1.690000 -0.085782 -1.256828 -171 1.700000 -0.073635 -1.172158 -172 1.710000 -0.062347 -1.085128 -173 1.720000 -0.051940 -0.995913 -174 1.730000 -0.042436 -0.904692 -175 1.740000 -0.033852 -0.811649 -176 1.750000 -0.026208 -0.716971 -177 1.760000 -0.019518 -0.620850 -178 1.770000 -0.013795 -0.523479 -179 1.780000 -0.009052 -0.425053 -180 1.790000 -0.005297 -0.325771 -181 1.800000 -0.002538 -0.225833 -182 1.810000 -0.000782 -0.125440 -183 1.820000 -0.000031 -0.024795 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.8 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999781 -0.058114 -115 1.140000 -0.998815 -0.135122 -116 1.150000 -0.997079 -0.211921 -117 1.160000 -0.994577 -0.288394 -118 1.170000 -0.991313 -0.364422 -119 1.180000 -0.987291 -0.439888 -120 1.190000 -0.982517 -0.514676 -121 1.200000 -0.977000 -0.588671 -122 1.210000 -0.970747 -0.661757 -123 1.220000 -0.963768 -0.733823 -124 1.230000 -0.956074 -0.804758 -125 1.240000 -0.947677 -0.874452 -126 1.250000 -0.938590 -0.942798 -127 1.260000 -0.928826 -1.009689 -128 1.270000 -0.918401 -1.075024 -129 1.280000 -0.907331 -1.138702 -130 1.290000 -0.895633 -1.200623 -131 1.300000 -0.883325 -1.260693 -132 1.310000 -0.870426 -1.318820 -133 1.320000 -0.856955 -1.374913 -134 1.330000 -0.842934 -1.428885 -135 1.340000 -0.828385 -1.480655 -136 1.350000 -0.813329 -1.530141 -137 1.360000 -0.797790 -1.577269 -138 1.370000 -0.781792 -1.621964 -139 1.380000 -0.765359 -1.664158 -140 1.390000 -0.748517 -1.703786 -141 1.400000 -0.731292 -1.740787 -142 1.410000 -0.713710 -1.775104 -143 1.420000 -0.695799 -1.806684 -144 1.430000 -0.677586 -1.835478 -145 1.440000 -0.659099 -1.861442 -146 1.450000 -0.640367 -1.884535 -147 1.460000 -0.621418 -1.904723 -148 1.470000 -0.602282 -1.921974 -149 1.480000 -0.582988 -1.936261 -150 1.490000 -0.563567 -1.947563 -151 1.500000 -0.544047 -1.955862 -152 1.510000 -0.524459 -1.961145 -153 1.520000 -0.504834 -1.963404 -154 1.530000 -0.485201 -1.962635 -155 1.540000 -0.465592 -1.958841 -156 1.550000 -0.446035 -1.952026 -157 1.560000 -0.426561 -1.942201 -158 1.570000 -0.407201 -1.929381 -159 1.580000 -0.387983 -1.913586 -160 1.590000 -0.368939 -1.894841 -161 1.600000 -0.350096 -1.873174 -162 1.610000 -0.331485 -1.848619 -163 1.620000 -0.313133 -1.821213 -164 1.630000 -0.295070 -1.790999 -165 1.640000 -0.277323 -1.758024 -166 1.650000 -0.259919 -1.722338 -167 1.660000 -0.242885 -1.683996 -168 1.670000 -0.226247 -1.643057 -169 1.680000 -0.210032 -1.599585 -170 1.690000 -0.194264 -1.553647 -171 1.700000 -0.178967 -1.505313 -172 1.710000 -0.164165 -1.454658 -173 1.720000 -0.149881 -1.401759 -174 1.730000 -0.136137 -1.346700 -175 1.740000 -0.122954 -1.289564 -176 1.750000 -0.110353 -1.230439 -177 1.760000 -0.098352 -1.169418 -178 1.770000 -0.086970 -1.106593 -179 1.780000 -0.076226 -1.042062 -180 1.790000 -0.066134 -0.975924 -181 1.800000 -0.056712 -0.908281 -182 1.810000 -0.047973 -0.839238 -183 1.820000 -0.039932 -0.768901 -184 1.830000 -0.032599 -0.697378 -185 1.840000 -0.025988 -0.624780 -186 1.850000 -0.020107 -0.551218 -187 1.860000 -0.014966 -0.476807 -188 1.870000 -0.010573 -0.401660 -189 1.880000 -0.006935 -0.325894 -190 1.890000 -0.004057 -0.249625 -191 1.900000 -0.001944 -0.172972 -192 1.910000 -0.000599 -0.096052 -193 1.920000 -0.000023 -0.018984 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.9 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999827 -0.045919 -115 1.140000 -0.999063 -0.106781 -116 1.150000 -0.997692 -0.167513 -117 1.160000 -0.995714 -0.228040 -118 1.170000 -0.993132 -0.288290 -119 1.180000 -0.989949 -0.348189 -120 1.190000 -0.986169 -0.407664 -121 1.200000 -0.981798 -0.466642 -122 1.210000 -0.976839 -0.525051 -123 1.220000 -0.971299 -0.582821 -124 1.230000 -0.965185 -0.639880 -125 1.240000 -0.958504 -0.696160 -126 1.250000 -0.951264 -0.751592 -127 1.260000 -0.943475 -0.806108 -128 1.270000 -0.935145 -0.859642 -129 1.280000 -0.926285 -0.912129 -130 1.290000 -0.916906 -0.963505 -131 1.300000 -0.907019 -1.013706 -132 1.310000 -0.896636 -1.062673 -133 1.320000 -0.885770 -1.110344 -134 1.330000 -0.874434 -1.156663 -135 1.340000 -0.862642 -1.201573 -136 1.350000 -0.850407 -1.245019 -137 1.360000 -0.837746 -1.286948 -138 1.370000 -0.824674 -1.327309 -139 1.380000 -0.811205 -1.366053 -140 1.390000 -0.797358 -1.403132 -141 1.400000 -0.783149 -1.438502 -142 1.410000 -0.768594 -1.472120 -143 1.420000 -0.753712 -1.503944 -144 1.430000 -0.738521 -1.533936 -145 1.440000 -0.723040 -1.562058 -146 1.450000 -0.707286 -1.588278 -147 1.460000 -0.691281 -1.612562 -148 1.470000 -0.675042 -1.634882 -149 1.480000 -0.658590 -1.655210 -150 1.490000 -0.641944 -1.673522 -151 1.500000 -0.625126 -1.689794 -152 1.510000 -0.608155 -1.704008 -153 1.520000 -0.591053 -1.716146 -154 1.530000 -0.573839 -1.726192 -155 1.540000 -0.556536 -1.734136 -156 1.550000 -0.539164 -1.739967 -157 1.560000 -0.521744 -1.743678 -158 1.570000 -0.504297 -1.745265 -159 1.580000 -0.486845 -1.744725 -160 1.590000 -0.469410 -1.742060 -161 1.600000 -0.452011 -1.737272 -162 1.610000 -0.434671 -1.730368 -163 1.620000 -0.417411 -1.721355 -164 1.630000 -0.400251 -1.710245 -165 1.640000 -0.383213 -1.697052 -166 1.650000 -0.366317 -1.681791 -167 1.660000 -0.349584 -1.664481 -168 1.670000 -0.333034 -1.645143 -169 1.680000 -0.316688 -1.623800 -170 1.690000 -0.300565 -1.600480 -171 1.700000 -0.284685 -1.575209 -172 1.710000 -0.269067 -1.548019 -173 1.720000 -0.253731 -1.518943 -174 1.730000 -0.238694 -1.488017 -175 1.740000 -0.223976 -1.455278 -176 1.750000 -0.209595 -1.420765 -177 1.760000 -0.195567 -1.384522 -178 1.770000 -0.181910 -1.346592 -179 1.780000 -0.168640 -1.307021 -180 1.790000 -0.155775 -1.265858 -181 1.800000 -0.143328 -1.223153 -182 1.810000 -0.131317 -1.178957 -183 1.820000 -0.119754 -1.133325 -184 1.830000 -0.108655 -1.086312 -185 1.840000 -0.098032 -1.037976 -186 1.850000 -0.087899 -0.988375 -187 1.860000 -0.078269 -0.937570 -188 1.870000 -0.069152 -0.885622 -189 1.880000 -0.060560 -0.832596 -190 1.890000 -0.052503 -0.778555 -191 1.900000 -0.044992 -0.723566 -192 1.910000 -0.038035 -0.667695 -193 1.920000 -0.031641 -0.611011 -194 1.930000 -0.025817 -0.553582 -195 1.940000 -0.020571 -0.495479 -196 1.950000 -0.015910 -0.436772 -197 1.960000 -0.011838 -0.377533 -198 1.970000 -0.008360 -0.317834 -199 1.980000 -0.005482 -0.257747 -200 1.990000 -0.003207 -0.197347 -201 2.000000 -0.001536 -0.136706 -202 2.010000 -0.000473 -0.075899 -203 2.020000 -0.000018 -0.014999 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.0 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999860 -0.037195 -115 1.140000 -0.999241 -0.086503 -116 1.150000 -0.998130 -0.135725 -117 1.160000 -0.996527 -0.184813 -118 1.170000 -0.994434 -0.233719 -119 1.180000 -0.991854 -0.282395 -120 1.190000 -0.988787 -0.330791 -121 1.200000 -0.985239 -0.378862 -122 1.210000 -0.981211 -0.426558 -123 1.220000 -0.976709 -0.473833 -124 1.230000 -0.971736 -0.520641 -125 1.240000 -0.966298 -0.566935 -126 1.250000 -0.960399 -0.612669 -127 1.260000 -0.954047 -0.657799 -128 1.270000 -0.947246 -0.702280 -129 1.280000 -0.940003 -0.746067 -130 1.290000 -0.932327 -0.789119 -131 1.300000 -0.924224 -0.831391 -132 1.310000 -0.915702 -0.872843 -133 1.320000 -0.906770 -0.913434 -134 1.330000 -0.897436 -0.953123 -135 1.340000 -0.887710 -0.991872 -136 1.350000 -0.877602 -1.029642 -137 1.360000 -0.867121 -1.066395 -138 1.370000 -0.856277 -1.102096 -139 1.380000 -0.845082 -1.136710 -140 1.390000 -0.833547 -1.170202 -141 1.400000 -0.821682 -1.202539 -142 1.410000 -0.809500 -1.233689 -143 1.420000 -0.797013 -1.263622 -144 1.430000 -0.784232 -1.292307 -145 1.440000 -0.771171 -1.319717 -146 1.450000 -0.757842 -1.345825 -147 1.460000 -0.744259 -1.370605 -148 1.470000 -0.730434 -1.394032 -149 1.480000 -0.716383 -1.416083 -150 1.490000 -0.702117 -1.436737 -151 1.500000 -0.687653 -1.455973 -152 1.510000 -0.673003 -1.473772 -153 1.520000 -0.658182 -1.490117 -154 1.530000 -0.643205 -1.504991 -155 1.540000 -0.628087 -1.518380 -156 1.550000 -0.612843 -1.530270 -157 1.560000 -0.597487 -1.540650 -158 1.570000 -0.582035 -1.549510 -159 1.580000 -0.566502 -1.556841 -160 1.590000 -0.550903 -1.562635 -161 1.600000 -0.535254 -1.566887 -162 1.610000 -0.519570 -1.569593 -163 1.620000 -0.503867 -1.570749 -164 1.630000 -0.488161 -1.570356 -165 1.640000 -0.472465 -1.568413 -166 1.650000 -0.456797 -1.564922 -167 1.660000 -0.441172 -1.559886 -168 1.670000 -0.425605 -1.553311 -169 1.680000 -0.410111 -1.545204 -170 1.690000 -0.394706 -1.535571 -171 1.700000 -0.379405 -1.524423 -172 1.710000 -0.364222 -1.511770 -173 1.720000 -0.349174 -1.497626 -174 1.730000 -0.334275 -1.482003 -175 1.740000 -0.319539 -1.464918 -176 1.750000 -0.304981 -1.446388 -177 1.760000 -0.290616 -1.426430 -178 1.770000 -0.276457 -1.405064 -179 1.780000 -0.262519 -1.382311 -180 1.790000 -0.248816 -1.358195 -181 1.800000 -0.235360 -1.332738 -182 1.810000 -0.222165 -1.305965 -183 1.820000 -0.209245 -1.277904 -184 1.830000 -0.196611 -1.248582 -185 1.840000 -0.184277 -1.218028 -186 1.850000 -0.172255 -1.186271 -187 1.860000 -0.160556 -1.153344 -188 1.870000 -0.149192 -1.119279 -189 1.880000 -0.138174 -1.084109 -190 1.890000 -0.127513 -1.047869 -191 1.900000 -0.117220 -1.010595 -192 1.910000 -0.107305 -0.972323 -193 1.920000 -0.097777 -0.933093 -194 1.930000 -0.088646 -0.892941 -195 1.940000 -0.079921 -0.851908 -196 1.950000 -0.071610 -0.810034 -197 1.960000 -0.063723 -0.767361 -198 1.970000 -0.056266 -0.723931 -199 1.980000 -0.049247 -0.679786 -200 1.990000 -0.042672 -0.634970 -201 2.000000 -0.036549 -0.589528 -202 2.010000 -0.030884 -0.543504 -203 2.020000 -0.025681 -0.496943 -204 2.030000 -0.020946 -0.449892 -205 2.040000 -0.016685 -0.402397 -206 2.050000 -0.012900 -0.354505 -207 2.060000 -0.009596 -0.306263 -208 2.070000 -0.006776 -0.257719 -209 2.080000 -0.004442 -0.208921 -210 2.090000 -0.002598 -0.159916 -211 2.100000 -0.001244 -0.110754 -212 2.110000 -0.000383 -0.061482 -213 2.120000 -0.000015 -0.012150 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.1 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999884 -0.030740 -115 1.140000 -0.999373 -0.071496 -116 1.150000 -0.998454 -0.112194 -117 1.160000 -0.997129 -0.152800 -118 1.170000 -0.995399 -0.193281 -119 1.180000 -0.993264 -0.233605 -120 1.190000 -0.990727 -0.273738 -121 1.200000 -0.987790 -0.313649 -122 1.210000 -0.984455 -0.353303 -123 1.220000 -0.980725 -0.392669 -124 1.230000 -0.976603 -0.431715 -125 1.240000 -0.972092 -0.470408 -126 1.250000 -0.967196 -0.508719 -127 1.260000 -0.961919 -0.546614 -128 1.270000 -0.956265 -0.584063 -129 1.280000 -0.950239 -0.621036 -130 1.290000 -0.943846 -0.657502 -131 1.300000 -0.937091 -0.693432 -132 1.310000 -0.929979 -0.728797 -133 1.320000 -0.922517 -0.763567 -134 1.330000 -0.914710 -0.797715 -135 1.340000 -0.906565 -0.831211 -136 1.350000 -0.898088 -0.864030 -137 1.360000 -0.889287 -0.896144 -138 1.370000 -0.880168 -0.927527 -139 1.380000 -0.870739 -0.958154 -140 1.390000 -0.861007 -0.987999 -141 1.400000 -0.850981 -1.017039 -142 1.410000 -0.840669 -1.045248 -143 1.420000 -0.830079 -1.072606 -144 1.430000 -0.819220 -1.099088 -145 1.440000 -0.808101 -1.124674 -146 1.450000 -0.796730 -1.149343 -147 1.460000 -0.785117 -1.173074 -148 1.470000 -0.773271 -1.195849 -149 1.480000 -0.761203 -1.217648 -150 1.490000 -0.748922 -1.238454 -151 1.500000 -0.736437 -1.258250 -152 1.510000 -0.723760 -1.277020 -153 1.520000 -0.710900 -1.294748 -154 1.530000 -0.697869 -1.311420 -155 1.540000 -0.684676 -1.327023 -156 1.550000 -0.671332 -1.341543 -157 1.560000 -0.657848 -1.354969 -158 1.570000 -0.644236 -1.367290 -159 1.580000 -0.630506 -1.378496 -160 1.590000 -0.616670 -1.388577 -161 1.600000 -0.602739 -1.397526 -162 1.610000 -0.588723 -1.405335 -163 1.620000 -0.574636 -1.411998 -164 1.630000 -0.560487 -1.417509 -165 1.640000 -0.546289 -1.421864 -166 1.650000 -0.532054 -1.425059 -167 1.660000 -0.517792 -1.427092 -168 1.670000 -0.503516 -1.427961 -169 1.680000 -0.489237 -1.427666 -170 1.690000 -0.474966 -1.426206 -171 1.700000 -0.460716 -1.423582 -172 1.710000 -0.446499 -1.419798 -173 1.720000 -0.432324 -1.414856 -174 1.730000 -0.418205 -1.408759 -175 1.740000 -0.404153 -1.401514 -176 1.750000 -0.390179 -1.393126 -177 1.760000 -0.376294 -1.383601 -178 1.770000 -0.362511 -1.372948 -179 1.780000 -0.348839 -1.361175 -180 1.790000 -0.335291 -1.348292 -181 1.800000 -0.321877 -1.334309 -182 1.810000 -0.308608 -1.319238 -183 1.820000 -0.295496 -1.303091 -184 1.830000 -0.282550 -1.285881 -185 1.840000 -0.269782 -1.267622 -186 1.850000 -0.257201 -1.248329 -187 1.860000 -0.244818 -1.228018 -188 1.870000 -0.232644 -1.206706 -189 1.880000 -0.220688 -1.184410 -190 1.890000 -0.208959 -1.161147 -191 1.900000 -0.197468 -1.136937 -192 1.910000 -0.186223 -1.111800 -193 1.920000 -0.175235 -1.085757 -194 1.930000 -0.164511 -1.058827 -195 1.940000 -0.154061 -1.031034 -196 1.950000 -0.143893 -1.002401 -197 1.960000 -0.134016 -0.972949 -198 1.970000 -0.124437 -0.942704 -199 1.980000 -0.115164 -0.911690 -200 1.990000 -0.106206 -0.879933 -201 2.000000 -0.097568 -0.847458 -202 2.010000 -0.089259 -0.814292 -203 2.020000 -0.081284 -0.780461 -204 2.030000 -0.073652 -0.745994 -205 2.040000 -0.066367 -0.710919 -206 2.050000 -0.059435 -0.675264 -207 2.060000 -0.052863 -0.639057 -208 2.070000 -0.046656 -0.602330 -209 2.080000 -0.040818 -0.565112 -210 2.090000 -0.035355 -0.527432 -211 2.100000 -0.030271 -0.489323 -212 2.110000 -0.025570 -0.450814 -213 2.120000 -0.021256 -0.411937 -214 2.130000 -0.017332 -0.372725 -215 2.140000 -0.013802 -0.333209 -216 2.150000 -0.010669 -0.293421 -217 2.160000 -0.007935 -0.253393 -218 2.170000 -0.005602 -0.213159 -219 2.180000 -0.003672 -0.172751 -220 2.190000 -0.002147 -0.132202 -221 2.200000 -0.001028 -0.091545 -222 2.210000 -0.000317 -0.050814 -223 2.220000 -0.000012 -0.010041 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.2 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999903 -0.025830 -115 1.140000 -0.999473 -0.060080 -116 1.150000 -0.998701 -0.094289 -117 1.160000 -0.997587 -0.128434 -118 1.170000 -0.996133 -0.162490 -119 1.180000 -0.994338 -0.196435 -120 1.190000 -0.992205 -0.230245 -121 1.200000 -0.989734 -0.263897 -122 1.210000 -0.986927 -0.297369 -123 1.220000 -0.983787 -0.330637 -124 1.230000 -0.980315 -0.363678 -125 1.240000 -0.976514 -0.396470 -126 1.250000 -0.972387 -0.428990 -127 1.260000 -0.967935 -0.461216 -128 1.270000 -0.963163 -0.493126 -129 1.280000 -0.958074 -0.524698 -130 1.290000 -0.952671 -0.555911 -131 1.300000 -0.946957 -0.586742 -132 1.310000 -0.940937 -0.617172 -133 1.320000 -0.934615 -0.647178 -134 1.330000 -0.927995 -0.676741 -135 1.340000 -0.921082 -0.705840 -136 1.350000 -0.913880 -0.734455 -137 1.360000 -0.906394 -0.762567 -138 1.370000 -0.898630 -0.790157 -139 1.380000 -0.890593 -0.817204 -140 1.390000 -0.882288 -0.843692 -141 1.400000 -0.873721 -0.869602 -142 1.410000 -0.864898 -0.894915 -143 1.420000 -0.855825 -0.919615 -144 1.430000 -0.846508 -0.943685 -145 1.440000 -0.836953 -0.967108 -146 1.450000 -0.827168 -0.989869 -147 1.460000 -0.817158 -1.011951 -148 1.470000 -0.806931 -1.033339 -149 1.480000 -0.796494 -1.054019 -150 1.490000 -0.785853 -1.073977 -151 1.500000 -0.775017 -1.093199 -152 1.510000 -0.763992 -1.111672 -153 1.520000 -0.752786 -1.129382 -154 1.530000 -0.741407 -1.146319 -155 1.540000 -0.729862 -1.162470 -156 1.550000 -0.718160 -1.177825 -157 1.560000 -0.706308 -1.192372 -158 1.570000 -0.694315 -1.206102 -159 1.580000 -0.682189 -1.219005 -160 1.590000 -0.669938 -1.231073 -161 1.600000 -0.657570 -1.242297 -162 1.610000 -0.645095 -1.252670 -163 1.620000 -0.632520 -1.262184 -164 1.630000 -0.619854 -1.270833 -165 1.640000 -0.607106 -1.278611 -166 1.650000 -0.594285 -1.285513 -167 1.660000 -0.581399 -1.291534 -168 1.670000 -0.568457 -1.296670 -169 1.680000 -0.555468 -1.300917 -170 1.690000 -0.542442 -1.304273 -171 1.700000 -0.529386 -1.306734 -172 1.710000 -0.516310 -1.308300 -173 1.720000 -0.503223 -1.308970 -174 1.730000 -0.490133 -1.308742 -175 1.740000 -0.477051 -1.307617 -176 1.750000 -0.463984 -1.305597 -177 1.760000 -0.450942 -1.302681 -178 1.770000 -0.437933 -1.298873 -179 1.780000 -0.424968 -1.294174 -180 1.790000 -0.412053 -1.288588 -181 1.800000 -0.399199 -1.282120 -182 1.810000 -0.386413 -1.274772 -183 1.820000 -0.373706 -1.266551 -184 1.830000 -0.361085 -1.257462 -185 1.840000 -0.348560 -1.247511 -186 1.850000 -0.336138 -1.236706 -187 1.860000 -0.323828 -1.225052 -188 1.870000 -0.311640 -1.212559 -189 1.880000 -0.299580 -1.199235 -190 1.890000 -0.287658 -1.185089 -191 1.900000 -0.275881 -1.170131 -192 1.910000 -0.264258 -1.154371 -193 1.920000 -0.252796 -1.137820 -194 1.930000 -0.241504 -1.120489 -195 1.940000 -0.230389 -1.102390 -196 1.950000 -0.219459 -1.083535 -197 1.960000 -0.208721 -1.063938 -198 1.970000 -0.198182 -1.043612 -199 1.980000 -0.187851 -1.022570 -200 1.990000 -0.177733 -1.000828 -201 2.000000 -0.167837 -0.978400 -202 2.010000 -0.158168 -0.955301 -203 2.020000 -0.148733 -0.931547 -204 2.030000 -0.139539 -0.907155 -205 2.040000 -0.130592 -0.882142 -206 2.050000 -0.121898 -0.856524 -207 2.060000 -0.113463 -0.830318 -208 2.070000 -0.105293 -0.803544 -209 2.080000 -0.097394 -0.776219 -210 2.090000 -0.089771 -0.748362 -211 2.100000 -0.082429 -0.719992 -212 2.110000 -0.075373 -0.691129 -213 2.120000 -0.068608 -0.661792 -214 2.130000 -0.062138 -0.632001 -215 2.140000 -0.055969 -0.601777 -216 2.150000 -0.050104 -0.571141 -217 2.160000 -0.044548 -0.540114 -218 2.170000 -0.039303 -0.508716 -219 2.180000 -0.034374 -0.476970 -220 2.190000 -0.029765 -0.444896 -221 2.200000 -0.025478 -0.412518 -222 2.210000 -0.021515 -0.379857 -223 2.220000 -0.017881 -0.346936 -224 2.230000 -0.014577 -0.313777 -225 2.240000 -0.011606 -0.280403 -226 2.250000 -0.008970 -0.246837 -227 2.260000 -0.006670 -0.213101 -228 2.270000 -0.004709 -0.179220 -229 2.280000 -0.003086 -0.145216 -230 2.290000 -0.001805 -0.111112 -231 2.300000 -0.000864 -0.076932 -232 2.310000 -0.000266 -0.042699 -233 2.320000 -0.000010 -0.008437 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.3 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999917 -0.022010 -115 1.140000 -0.999551 -0.051196 -116 1.150000 -0.998893 -0.080352 -117 1.160000 -0.997944 -0.109461 -118 1.170000 -0.996704 -0.138506 -119 1.180000 -0.995174 -0.167470 -120 1.190000 -0.993355 -0.196337 -121 1.200000 -0.991248 -0.225088 -122 1.210000 -0.988854 -0.253709 -123 1.220000 -0.986174 -0.282181 -124 1.230000 -0.983211 -0.310488 -125 1.240000 -0.979965 -0.338614 -126 1.250000 -0.976439 -0.366543 -127 1.260000 -0.972635 -0.394257 -128 1.270000 -0.968555 -0.421741 -129 1.280000 -0.964201 -0.448979 -130 1.290000 -0.959576 -0.475955 -131 1.300000 -0.954683 -0.502652 -132 1.310000 -0.949524 -0.529056 -133 1.320000 -0.944103 -0.555152 -134 1.330000 -0.938422 -0.580923 -135 1.340000 -0.932485 -0.606354 -136 1.350000 -0.926296 -0.631432 -137 1.360000 -0.919858 -0.656141 -138 1.370000 -0.913175 -0.680467 -139 1.380000 -0.906250 -0.704395 -140 1.390000 -0.899088 -0.727912 -141 1.400000 -0.891693 -0.751004 -142 1.410000 -0.884069 -0.773657 -143 1.420000 -0.876221 -0.795859 -144 1.430000 -0.868154 -0.817596 -145 1.440000 -0.859871 -0.838855 -146 1.450000 -0.851378 -0.859625 -147 1.460000 -0.842680 -0.879892 -148 1.470000 -0.833782 -0.899646 -149 1.480000 -0.824689 -0.918874 -150 1.490000 -0.815407 -0.937566 -151 1.500000 -0.805940 -0.955710 -152 1.510000 -0.796294 -0.973296 -153 1.520000 -0.786476 -0.990314 -154 1.530000 -0.776490 -1.006753 -155 1.540000 -0.766343 -1.022605 -156 1.550000 -0.756040 -1.037859 -157 1.560000 -0.745587 -1.052507 -158 1.570000 -0.734992 -1.066541 -159 1.580000 -0.724259 -1.079952 -160 1.590000 -0.713395 -1.092732 -161 1.600000 -0.702406 -1.104874 -162 1.610000 -0.691299 -1.116371 -163 1.620000 -0.680081 -1.127215 -164 1.630000 -0.668757 -1.137402 -165 1.640000 -0.657335 -1.146924 -166 1.650000 -0.645821 -1.155777 -167 1.660000 -0.634222 -1.163955 -168 1.670000 -0.622544 -1.171452 -169 1.680000 -0.610795 -1.178266 -170 1.690000 -0.598981 -1.184392 -171 1.700000 -0.587109 -1.189826 -172 1.710000 -0.575187 -1.194565 -173 1.720000 -0.563220 -1.198607 -174 1.730000 -0.551217 -1.201949 -175 1.740000 -0.539184 -1.204589 -176 1.750000 -0.527128 -1.206525 -177 1.760000 -0.515056 -1.207757 -178 1.770000 -0.502975 -1.208283 -179 1.780000 -0.490892 -1.208104 -180 1.790000 -0.478815 -1.207220 -181 1.800000 -0.466750 -1.205630 -182 1.810000 -0.454705 -1.203337 -183 1.820000 -0.442686 -1.200340 -184 1.830000 -0.430700 -1.196643 -185 1.840000 -0.418755 -1.192247 -186 1.850000 -0.406858 -1.187155 -187 1.860000 -0.395015 -1.181369 -188 1.870000 -0.383233 -1.174893 -189 1.880000 -0.371519 -1.167732 -190 1.890000 -0.359880 -1.159888 -191 1.900000 -0.348324 -1.151367 -192 1.910000 -0.336855 -1.142174 -193 1.920000 -0.325482 -1.132314 -194 1.930000 -0.314211 -1.121793 -195 1.940000 -0.303049 -1.110616 -196 1.950000 -0.292001 -1.098791 -197 1.960000 -0.281075 -1.086324 -198 1.970000 -0.270277 -1.073223 -199 1.980000 -0.259613 -1.059495 -200 1.990000 -0.249089 -1.045148 -201 2.000000 -0.238712 -1.030191 -202 2.010000 -0.228487 -1.014633 -203 2.020000 -0.218421 -0.998482 -204 2.030000 -0.208519 -0.981748 -205 2.040000 -0.198788 -0.964440 -206 2.050000 -0.189232 -0.946569 -207 2.060000 -0.179858 -0.928146 -208 2.070000 -0.170671 -0.909180 -209 2.080000 -0.161677 -0.889684 -210 2.090000 -0.152879 -0.869668 -211 2.100000 -0.144285 -0.849144 -212 2.110000 -0.135898 -0.828125 -213 2.120000 -0.127724 -0.806621 -214 2.130000 -0.119767 -0.784647 -215 2.140000 -0.112033 -0.762214 -216 2.150000 -0.104524 -0.739337 -217 2.160000 -0.097247 -0.716027 -218 2.170000 -0.090205 -0.692300 -219 2.180000 -0.083403 -0.668168 -220 2.190000 -0.076843 -0.643646 -221 2.200000 -0.070531 -0.618748 -222 2.210000 -0.064469 -0.593489 -223 2.220000 -0.058662 -0.567883 -224 2.230000 -0.053113 -0.541946 -225 2.240000 -0.047824 -0.515692 -226 2.250000 -0.042800 -0.489137 -227 2.260000 -0.038043 -0.462296 -228 2.270000 -0.033555 -0.435185 -229 2.280000 -0.029340 -0.407820 -230 2.290000 -0.025399 -0.380217 -231 2.300000 -0.021736 -0.352392 -232 2.310000 -0.018352 -0.324362 -233 2.320000 -0.015250 -0.296141 -234 2.330000 -0.012430 -0.267748 -235 2.340000 -0.009895 -0.239199 -236 2.350000 -0.007647 -0.210510 -237 2.360000 -0.005685 -0.181697 -238 2.370000 -0.004013 -0.152779 -239 2.380000 -0.002630 -0.123772 -240 2.390000 -0.001538 -0.094692 -241 2.400000 -0.000736 -0.065557 -242 2.410000 -0.000227 -0.036384 -243 2.420000 -0.000009 -0.007189 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.4 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999928 -0.018978 -115 1.140000 -0.999613 -0.044145 -116 1.150000 -0.999046 -0.069290 -117 1.160000 -0.998227 -0.094400 -118 1.170000 -0.997158 -0.119462 -119 1.180000 -0.995838 -0.144464 -120 1.190000 -0.994269 -0.169394 -121 1.200000 -0.992451 -0.194238 -122 1.210000 -0.990384 -0.218985 -123 1.220000 -0.988071 -0.243621 -124 1.230000 -0.985512 -0.268134 -125 1.240000 -0.982709 -0.292513 -126 1.250000 -0.979663 -0.316744 -127 1.260000 -0.976375 -0.340816 -128 1.270000 -0.972847 -0.364716 -129 1.280000 -0.969081 -0.388432 -130 1.290000 -0.965079 -0.411953 -131 1.300000 -0.960843 -0.435266 -132 1.310000 -0.956374 -0.458361 -133 1.320000 -0.951676 -0.481224 -134 1.330000 -0.946751 -0.503845 -135 1.340000 -0.941600 -0.526213 -136 1.350000 -0.936227 -0.548315 -137 1.360000 -0.930635 -0.570142 -138 1.370000 -0.924825 -0.591681 -139 1.380000 -0.918802 -0.612922 -140 1.390000 -0.912568 -0.633855 -141 1.400000 -0.906126 -0.654469 -142 1.410000 -0.899480 -0.674753 -143 1.420000 -0.892632 -0.694697 -144 1.430000 -0.885587 -0.714291 -145 1.440000 -0.878347 -0.733526 -146 1.450000 -0.870918 -0.752392 -147 1.460000 -0.863301 -0.770878 -148 1.470000 -0.855501 -0.788977 -149 1.480000 -0.847523 -0.806678 -150 1.490000 -0.839369 -0.823973 -151 1.500000 -0.831045 -0.840853 -152 1.510000 -0.822553 -0.857310 -153 1.520000 -0.813900 -0.873335 -154 1.530000 -0.805088 -0.888920 -155 1.540000 -0.796123 -0.904058 -156 1.550000 -0.787009 -0.918740 -157 1.560000 -0.777750 -0.932960 -158 1.570000 -0.768351 -0.946710 -159 1.580000 -0.758817 -0.959983 -160 1.590000 -0.749153 -0.972773 -161 1.600000 -0.739363 -0.985073 -162 1.610000 -0.729453 -0.996878 -163 1.620000 -0.719427 -1.008180 -164 1.630000 -0.709291 -1.018974 -165 1.640000 -0.699050 -1.029256 -166 1.650000 -0.688708 -1.039019 -167 1.660000 -0.678271 -1.048259 -168 1.670000 -0.667744 -1.056971 -169 1.680000 -0.657133 -1.065151 -170 1.690000 -0.646443 -1.072795 -171 1.700000 -0.635679 -1.079898 -172 1.710000 -0.624847 -1.086458 -173 1.720000 -0.613952 -1.092471 -174 1.730000 -0.602999 -1.097933 -175 1.740000 -0.591995 -1.102843 -176 1.750000 -0.580944 -1.107197 -177 1.760000 -0.569853 -1.110994 -178 1.770000 -0.558726 -1.114231 -179 1.780000 -0.547570 -1.116908 -180 1.790000 -0.536390 -1.119022 -181 1.800000 -0.525192 -1.120572 -182 1.810000 -0.513981 -1.121559 -183 1.820000 -0.502762 -1.121980 -184 1.830000 -0.491543 -1.121837 -185 1.840000 -0.480328 -1.121129 -186 1.850000 -0.469122 -1.119856 -187 1.860000 -0.457932 -1.118019 -188 1.870000 -0.446764 -1.115620 -189 1.880000 -0.435622 -1.112658 -190 1.890000 -0.424512 -1.109137 -191 1.900000 -0.413441 -1.105056 -192 1.910000 -0.402413 -1.100420 -193 1.920000 -0.391434 -1.095229 -194 1.930000 -0.380510 -1.089487 -195 1.940000 -0.369646 -1.083196 -196 1.950000 -0.358848 -1.076360 -197 1.960000 -0.348121 -1.068982 -198 1.970000 -0.337470 -1.061066 -199 1.980000 -0.326902 -1.052615 -200 1.990000 -0.316420 -1.043634 -201 2.000000 -0.306031 -1.034128 -202 2.010000 -0.295739 -1.024101 -203 2.020000 -0.285550 -1.013559 -204 2.030000 -0.275470 -1.002506 -205 2.040000 -0.265502 -0.990948 -206 2.050000 -0.255652 -0.978892 -207 2.060000 -0.245926 -0.966342 -208 2.070000 -0.236327 -0.953306 -209 2.080000 -0.226861 -0.939790 -210 2.090000 -0.217533 -0.925800 -211 2.100000 -0.208347 -0.911345 -212 2.110000 -0.199307 -0.896430 -213 2.120000 -0.190420 -0.881064 -214 2.130000 -0.181688 -0.865255 -215 2.140000 -0.173116 -0.849010 -216 2.150000 -0.164709 -0.832337 -217 2.160000 -0.156471 -0.815245 -218 2.170000 -0.148405 -0.797743 -219 2.180000 -0.140517 -0.779839 -220 2.190000 -0.132810 -0.761542 -221 2.200000 -0.125288 -0.742862 -222 2.210000 -0.117954 -0.723808 -223 2.220000 -0.110813 -0.704390 -224 2.230000 -0.103867 -0.684616 -225 2.240000 -0.097121 -0.664498 -226 2.250000 -0.090578 -0.644046 -227 2.260000 -0.084242 -0.623269 -228 2.270000 -0.078114 -0.602178 -229 2.280000 -0.072199 -0.580784 -230 2.290000 -0.066499 -0.559098 -231 2.300000 -0.061018 -0.537130 -232 2.310000 -0.055758 -0.514892 -233 2.320000 -0.050721 -0.492394 -234 2.330000 -0.045911 -0.469648 -235 2.340000 -0.041329 -0.446666 -236 2.350000 -0.036978 -0.423459 -237 2.360000 -0.032860 -0.400039 -238 2.370000 -0.028978 -0.376418 -239 2.380000 -0.025333 -0.352606 -240 2.390000 -0.021926 -0.328618 -241 2.400000 -0.018761 -0.304464 -242 2.410000 -0.015838 -0.280156 -243 2.420000 -0.013158 -0.255707 -244 2.430000 -0.010724 -0.231130 -245 2.440000 -0.008536 -0.206436 -246 2.450000 -0.006596 -0.181639 -247 2.460000 -0.004903 -0.156750 -248 2.470000 -0.003461 -0.131782 -249 2.480000 -0.002268 -0.106747 -250 2.490000 -0.001326 -0.081659 -251 2.500000 -0.000635 -0.056530 -252 2.510000 -0.000195 -0.031372 -253 2.520000 -0.000008 -0.006199 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.5 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999938 -0.016532 -115 1.140000 -0.999663 -0.038456 -116 1.150000 -0.999169 -0.060364 -117 1.160000 -0.998456 -0.082245 -118 1.170000 -0.997524 -0.104090 -119 1.180000 -0.996374 -0.125890 -120 1.190000 -0.995006 -0.147634 -121 1.200000 -0.993421 -0.169313 -122 1.210000 -0.991620 -0.190918 -123 1.220000 -0.989603 -0.212440 -124 1.230000 -0.987372 -0.233868 -125 1.240000 -0.984926 -0.255194 -126 1.250000 -0.982268 -0.276407 -127 1.260000 -0.979399 -0.297500 -128 1.270000 -0.976319 -0.318462 -129 1.280000 -0.973030 -0.339284 -130 1.290000 -0.969533 -0.359958 -131 1.300000 -0.965831 -0.380473 -132 1.310000 -0.961925 -0.400822 -133 1.320000 -0.957815 -0.420995 -134 1.330000 -0.953505 -0.440983 -135 1.340000 -0.948996 -0.460778 -136 1.350000 -0.944290 -0.480371 -137 1.360000 -0.939390 -0.499753 -138 1.370000 -0.934296 -0.518915 -139 1.380000 -0.929012 -0.537851 -140 1.390000 -0.923540 -0.556550 -141 1.400000 -0.917882 -0.575005 -142 1.410000 -0.912041 -0.593208 -143 1.420000 -0.906019 -0.611151 -144 1.430000 -0.899818 -0.628825 -145 1.440000 -0.893443 -0.646224 -146 1.450000 -0.886895 -0.663339 -147 1.460000 -0.880177 -0.680164 -148 1.470000 -0.873293 -0.696690 -149 1.480000 -0.866244 -0.712910 -150 1.490000 -0.859035 -0.728818 -151 1.500000 -0.851669 -0.744406 -152 1.510000 -0.844148 -0.759668 -153 1.520000 -0.836477 -0.774596 -154 1.530000 -0.828658 -0.789184 -155 1.540000 -0.820694 -0.803427 -156 1.550000 -0.812590 -0.817317 -157 1.560000 -0.804349 -0.830848 -158 1.570000 -0.795975 -0.844015 -159 1.580000 -0.787470 -0.856812 -160 1.590000 -0.778840 -0.869233 -161 1.600000 -0.770087 -0.881273 -162 1.610000 -0.761215 -0.892926 -163 1.620000 -0.752229 -0.904188 -164 1.630000 -0.743133 -0.915053 -165 1.640000 -0.733930 -0.925516 -166 1.650000 -0.724624 -0.935574 -167 1.660000 -0.715220 -0.945221 -168 1.670000 -0.705721 -0.954454 -169 1.680000 -0.696132 -0.963267 -170 1.690000 -0.686457 -0.971659 -171 1.700000 -0.676700 -0.979624 -172 1.710000 -0.666866 -0.987160 -173 1.720000 -0.656958 -0.994262 -174 1.730000 -0.646982 -1.000929 -175 1.740000 -0.636941 -1.007156 -176 1.750000 -0.626841 -1.012942 -177 1.760000 -0.616684 -1.018283 -178 1.770000 -0.606476 -1.023177 -179 1.780000 -0.596222 -1.027623 -180 1.790000 -0.585925 -1.031618 -181 1.800000 -0.575591 -1.035161 -182 1.810000 -0.565224 -1.038249 -183 1.820000 -0.554828 -1.040883 -184 1.830000 -0.544408 -1.043059 -185 1.840000 -0.533968 -1.044778 -186 1.850000 -0.523514 -1.046039 -187 1.860000 -0.513049 -1.046841 -188 1.870000 -0.502578 -1.047184 -189 1.880000 -0.492107 -1.047067 -190 1.890000 -0.481638 -1.046491 -191 1.900000 -0.471178 -1.045456 -192 1.910000 -0.460731 -1.043963 -193 1.920000 -0.450301 -1.042011 -194 1.930000 -0.439892 -1.039603 -195 1.940000 -0.429510 -1.036739 -196 1.950000 -0.419159 -1.033419 -197 1.960000 -0.408843 -1.029647 -198 1.970000 -0.398567 -1.025423 -199 1.980000 -0.388336 -1.020749 -200 1.990000 -0.378154 -1.015627 -201 2.000000 -0.368025 -1.010060 -202 2.010000 -0.357954 -1.004050 -203 2.020000 -0.347946 -0.997599 -204 2.030000 -0.338004 -0.990711 -205 2.040000 -0.328133 -0.983389 -206 2.050000 -0.318337 -0.975635 -207 2.060000 -0.308622 -0.967453 -208 2.070000 -0.298990 -0.958846 -209 2.080000 -0.289446 -0.949819 -210 2.090000 -0.279995 -0.940376 -211 2.100000 -0.270640 -0.930520 -212 2.110000 -0.261386 -0.920255 -213 2.120000 -0.252236 -0.909588 -214 2.130000 -0.243195 -0.898521 -215 2.140000 -0.234267 -0.887060 -216 2.150000 -0.225455 -0.875210 -217 2.160000 -0.216764 -0.862976 -218 2.170000 -0.208197 -0.850363 -219 2.180000 -0.199758 -0.837378 -220 2.190000 -0.191451 -0.824025 -221 2.200000 -0.183279 -0.810311 -222 2.210000 -0.175246 -0.796241 -223 2.220000 -0.167355 -0.781822 -224 2.230000 -0.159610 -0.767060 -225 2.240000 -0.152015 -0.751962 -226 2.250000 -0.144572 -0.736534 -227 2.260000 -0.137285 -0.720783 -228 2.270000 -0.130158 -0.704715 -229 2.280000 -0.123192 -0.688339 -230 2.290000 -0.116392 -0.671661 -231 2.300000 -0.109760 -0.654688 -232 2.310000 -0.103299 -0.637427 -233 2.320000 -0.097012 -0.619888 -234 2.330000 -0.090902 -0.602076 -235 2.340000 -0.084972 -0.584000 -236 2.350000 -0.079223 -0.565668 -237 2.360000 -0.073659 -0.547088 -238 2.370000 -0.068282 -0.528268 -239 2.380000 -0.063095 -0.509216 -240 2.390000 -0.058099 -0.489941 -241 2.400000 -0.053296 -0.470451 -242 2.410000 -0.048690 -0.450755 -243 2.420000 -0.044282 -0.430861 -244 2.430000 -0.040074 -0.410778 -245 2.440000 -0.036067 -0.390515 -246 2.450000 -0.032264 -0.370080 -247 2.460000 -0.028666 -0.349483 -248 2.470000 -0.025275 -0.328733 -249 2.480000 -0.022092 -0.307839 -250 2.490000 -0.019118 -0.286809 -251 2.500000 -0.016356 -0.265654 -252 2.510000 -0.013806 -0.244382 -253 2.520000 -0.011469 -0.223004 -254 2.530000 -0.009346 -0.201527 -255 2.540000 -0.007439 -0.179962 -256 2.550000 -0.005747 -0.158318 -257 2.560000 -0.004272 -0.136604 -258 2.570000 -0.003015 -0.114831 -259 2.580000 -0.001976 -0.093007 -260 2.590000 -0.001155 -0.071142 -261 2.600000 -0.000553 -0.049247 -262 2.610000 -0.000170 -0.027329 -263 2.620000 -0.000007 -0.005400 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.6 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999945 -0.014530 -115 1.140000 -0.999704 -0.033800 -116 1.150000 -0.999269 -0.053058 -117 1.160000 -0.998642 -0.072295 -118 1.170000 -0.997823 -0.091504 -119 1.180000 -0.996813 -0.110678 -120 1.190000 -0.995610 -0.129809 -121 1.200000 -0.994217 -0.148890 -122 1.210000 -0.992632 -0.167914 -123 1.220000 -0.990858 -0.186872 -124 1.230000 -0.988895 -0.205759 -125 1.240000 -0.986744 -0.224567 -126 1.250000 -0.984404 -0.243288 -127 1.260000 -0.981878 -0.261915 -128 1.270000 -0.979166 -0.280441 -129 1.280000 -0.976270 -0.298859 -130 1.290000 -0.973189 -0.317162 -131 1.300000 -0.969927 -0.335343 -132 1.310000 -0.966483 -0.353394 -133 1.320000 -0.962859 -0.371309 -134 1.330000 -0.959057 -0.389081 -135 1.340000 -0.955078 -0.406703 -136 1.350000 -0.950924 -0.424169 -137 1.360000 -0.946595 -0.441470 -138 1.370000 -0.942095 -0.458602 -139 1.380000 -0.937424 -0.475556 -140 1.390000 -0.932584 -0.492328 -141 1.400000 -0.927578 -0.508909 -142 1.410000 -0.922407 -0.525294 -143 1.420000 -0.917073 -0.541477 -144 1.430000 -0.911578 -0.557451 -145 1.440000 -0.905925 -0.573211 -146 1.450000 -0.900115 -0.588749 -147 1.460000 -0.894150 -0.604060 -148 1.470000 -0.888034 -0.619138 -149 1.480000 -0.881768 -0.633978 -150 1.490000 -0.875355 -0.648573 -151 1.500000 -0.868798 -0.662918 -152 1.510000 -0.862098 -0.677008 -153 1.520000 -0.855258 -0.690836 -154 1.530000 -0.848282 -0.704399 -155 1.540000 -0.841171 -0.717689 -156 1.550000 -0.833929 -0.730703 -157 1.560000 -0.826558 -0.743436 -158 1.570000 -0.819061 -0.755882 -159 1.580000 -0.811442 -0.768036 -160 1.590000 -0.803702 -0.779894 -161 1.600000 -0.795845 -0.791452 -162 1.610000 -0.787874 -0.802704 -163 1.620000 -0.779792 -0.813647 -164 1.630000 -0.771602 -0.824276 -165 1.640000 -0.763307 -0.834588 -166 1.650000 -0.754911 -0.844578 -167 1.660000 -0.746417 -0.854242 -168 1.670000 -0.737827 -0.863577 -169 1.680000 -0.729146 -0.872579 -170 1.690000 -0.720377 -0.881244 -171 1.700000 -0.711522 -0.889570 -172 1.710000 -0.702587 -0.897553 -173 1.720000 -0.693573 -0.905190 -174 1.730000 -0.684484 -0.912478 -175 1.740000 -0.675324 -0.919414 -176 1.750000 -0.666097 -0.925995 -177 1.760000 -0.656805 -0.932220 -178 1.770000 -0.647454 -0.938085 -179 1.780000 -0.638045 -0.943589 -180 1.790000 -0.628583 -0.948729 -181 1.800000 -0.619072 -0.953503 -182 1.810000 -0.609514 -0.957909 -183 1.820000 -0.599915 -0.961947 -184 1.830000 -0.590277 -0.965613 -185 1.840000 -0.580604 -0.968907 -186 1.850000 -0.570900 -0.971828 -187 1.860000 -0.561168 -0.974373 -188 1.870000 -0.551413 -0.976544 -189 1.880000 -0.541639 -0.978338 -190 1.890000 -0.531848 -0.979754 -191 1.900000 -0.522045 -0.980793 -192 1.910000 -0.512233 -0.981454 -193 1.920000 -0.502417 -0.981736 -194 1.930000 -0.492600 -0.981640 -195 1.940000 -0.482786 -0.981166 -196 1.950000 -0.472978 -0.980313 -197 1.960000 -0.463181 -0.979082 -198 1.970000 -0.453397 -0.977474 -199 1.980000 -0.443632 -0.975489 -200 1.990000 -0.433889 -0.973128 -201 2.000000 -0.424171 -0.970392 -202 2.010000 -0.414482 -0.967282 -203 2.020000 -0.404827 -0.963798 -204 2.030000 -0.395208 -0.959944 -205 2.040000 -0.385629 -0.955719 -206 2.050000 -0.376094 -0.951125 -207 2.060000 -0.366608 -0.946165 -208 2.070000 -0.357172 -0.940841 -209 2.080000 -0.347792 -0.935153 -210 2.090000 -0.338471 -0.929105 -211 2.100000 -0.329211 -0.922699 -212 2.110000 -0.320018 -0.915937 -213 2.120000 -0.310894 -0.908822 -214 2.130000 -0.301842 -0.901357 -215 2.140000 -0.292868 -0.893544 -216 2.150000 -0.283973 -0.885387 -217 2.160000 -0.275161 -0.876888 -218 2.170000 -0.266436 -0.868051 -219 2.180000 -0.257801 -0.858880 -220 2.190000 -0.249260 -0.849377 -221 2.200000 -0.240815 -0.839548 -222 2.210000 -0.232470 -0.829394 -223 2.220000 -0.224228 -0.818921 -224 2.230000 -0.216092 -0.808132 -225 2.240000 -0.208066 -0.797031 -226 2.250000 -0.200153 -0.785623 -227 2.260000 -0.192355 -0.773912 -228 2.270000 -0.184676 -0.761903 -229 2.280000 -0.177118 -0.749600 -230 2.290000 -0.169684 -0.737009 -231 2.300000 -0.162379 -0.724133 -232 2.310000 -0.155203 -0.710977 -233 2.320000 -0.148160 -0.697548 -234 2.330000 -0.141253 -0.683850 -235 2.340000 -0.134484 -0.669888 -236 2.350000 -0.127856 -0.655668 -237 2.360000 -0.121371 -0.641196 -238 2.370000 -0.115033 -0.626476 -239 2.380000 -0.108843 -0.611514 -240 2.390000 -0.102803 -0.596317 -241 2.400000 -0.096917 -0.580890 -242 2.410000 -0.091186 -0.565239 -243 2.420000 -0.085613 -0.549370 -244 2.430000 -0.080199 -0.533289 -245 2.440000 -0.074948 -0.517002 -246 2.450000 -0.069860 -0.500517 -247 2.460000 -0.064938 -0.483838 -248 2.470000 -0.060184 -0.466973 -249 2.480000 -0.055599 -0.449928 -250 2.490000 -0.051186 -0.432709 -251 2.500000 -0.046946 -0.415323 -252 2.510000 -0.042880 -0.397778 -253 2.520000 -0.038991 -0.380079 -254 2.530000 -0.035279 -0.362233 -255 2.540000 -0.031746 -0.344248 -256 2.550000 -0.028394 -0.326130 -257 2.560000 -0.025224 -0.307887 -258 2.570000 -0.022237 -0.289525 -259 2.580000 -0.019434 -0.271051 -260 2.590000 -0.016816 -0.252472 -261 2.600000 -0.014385 -0.233797 -262 2.610000 -0.012141 -0.215031 -263 2.620000 -0.010085 -0.196182 -264 2.630000 -0.008217 -0.177258 -265 2.640000 -0.006540 -0.158265 -266 2.650000 -0.005052 -0.139211 -267 2.660000 -0.003756 -0.120104 -268 2.670000 -0.002650 -0.100950 -269 2.680000 -0.001737 -0.081757 -270 2.690000 -0.001015 -0.062533 -271 2.700000 -0.000486 -0.043285 -272 2.710000 -0.000150 -0.024020 -273 2.720000 -0.000006 -0.004746 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.7 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999951 -0.012871 -115 1.140000 -0.999737 -0.029942 -116 1.150000 -0.999353 -0.047002 -117 1.160000 -0.998797 -0.064046 -118 1.170000 -0.998072 -0.081069 -119 1.180000 -0.997176 -0.098064 -120 1.190000 -0.996111 -0.115025 -121 1.200000 -0.994876 -0.131947 -122 1.210000 -0.993472 -0.148824 -123 1.220000 -0.991899 -0.165650 -124 1.230000 -0.990159 -0.182419 -125 1.240000 -0.988251 -0.199127 -126 1.250000 -0.986177 -0.215766 -127 1.260000 -0.983936 -0.232332 -128 1.270000 -0.981530 -0.248818 -129 1.280000 -0.978960 -0.265219 -130 1.290000 -0.976226 -0.281530 -131 1.300000 -0.973330 -0.297744 -132 1.310000 -0.970272 -0.313857 -133 1.320000 -0.967053 -0.329863 -134 1.330000 -0.963675 -0.345756 -135 1.340000 -0.960138 -0.361531 -136 1.350000 -0.956445 -0.377182 -137 1.360000 -0.952595 -0.392705 -138 1.370000 -0.948591 -0.408094 -139 1.380000 -0.944434 -0.423343 -140 1.390000 -0.940125 -0.438448 -141 1.400000 -0.935665 -0.453403 -142 1.410000 -0.931057 -0.468203 -143 1.420000 -0.926302 -0.482843 -144 1.430000 -0.921401 -0.497318 -145 1.440000 -0.916356 -0.511624 -146 1.450000 -0.911169 -0.525754 -147 1.460000 -0.905841 -0.539706 -148 1.470000 -0.900375 -0.553472 -149 1.480000 -0.894773 -0.567050 -150 1.490000 -0.889035 -0.580435 -151 1.500000 -0.883165 -0.593621 -152 1.510000 -0.877163 -0.606604 -153 1.520000 -0.871033 -0.619380 -154 1.530000 -0.864776 -0.631945 -155 1.540000 -0.858395 -0.644294 -156 1.550000 -0.851891 -0.656422 -157 1.560000 -0.845267 -0.668327 -158 1.570000 -0.838526 -0.680003 -159 1.580000 -0.831668 -0.691448 -160 1.590000 -0.824697 -0.702656 -161 1.600000 -0.817616 -0.713624 -162 1.610000 -0.810426 -0.724348 -163 1.620000 -0.803130 -0.734825 -164 1.630000 -0.795730 -0.745051 -165 1.640000 -0.788229 -0.755023 -166 1.650000 -0.780630 -0.764737 -167 1.660000 -0.772936 -0.774189 -168 1.670000 -0.765148 -0.783378 -169 1.680000 -0.757269 -0.792298 -170 1.690000 -0.749302 -0.800948 -171 1.700000 -0.741251 -0.809325 -172 1.710000 -0.733117 -0.817425 -173 1.720000 -0.724903 -0.825246 -174 1.730000 -0.716613 -0.832786 -175 1.740000 -0.708249 -0.840041 -176 1.750000 -0.699813 -0.847009 -177 1.760000 -0.691309 -0.853687 -178 1.770000 -0.682740 -0.860075 -179 1.780000 -0.674109 -0.866168 -180 1.790000 -0.665418 -0.871966 -181 1.800000 -0.656670 -0.877466 -182 1.810000 -0.647870 -0.882666 -183 1.820000 -0.639018 -0.887565 -184 1.830000 -0.630119 -0.892161 -185 1.840000 -0.621176 -0.896452 -186 1.850000 -0.612191 -0.900437 -187 1.860000 -0.603168 -0.904114 -188 1.870000 -0.594110 -0.907483 -189 1.880000 -0.585020 -0.910542 -190 1.890000 -0.575900 -0.913290 -191 1.900000 -0.566755 -0.915726 -192 1.910000 -0.557587 -0.917849 -193 1.920000 -0.548399 -0.919659 -194 1.930000 -0.539195 -0.921155 -195 1.940000 -0.529977 -0.922336 -196 1.950000 -0.520749 -0.923202 -197 1.960000 -0.511514 -0.923753 -198 1.970000 -0.502275 -0.923988 -199 1.980000 -0.493035 -0.923908 -200 1.990000 -0.483798 -0.923513 -201 2.000000 -0.474566 -0.922802 -202 2.010000 -0.465343 -0.921776 -203 2.020000 -0.456132 -0.920435 -204 2.030000 -0.446935 -0.918779 -205 2.040000 -0.437757 -0.916810 -206 2.050000 -0.428600 -0.914528 -207 2.060000 -0.419467 -0.911934 -208 2.070000 -0.410362 -0.909028 -209 2.080000 -0.401288 -0.905812 -210 2.090000 -0.392247 -0.902286 -211 2.100000 -0.383243 -0.898453 -212 2.110000 -0.374279 -0.894312 -213 2.120000 -0.365358 -0.889866 -214 2.130000 -0.356483 -0.885116 -215 2.140000 -0.347657 -0.880064 -216 2.150000 -0.338883 -0.874712 -217 2.160000 -0.330163 -0.869060 -218 2.170000 -0.321502 -0.863112 -219 2.180000 -0.312902 -0.856869 -220 2.190000 -0.304366 -0.850334 -221 2.200000 -0.295896 -0.843508 -222 2.210000 -0.287497 -0.836394 -223 2.220000 -0.279170 -0.828994 -224 2.230000 -0.270918 -0.821312 -225 2.240000 -0.262744 -0.813348 -226 2.250000 -0.254652 -0.805108 -227 2.260000 -0.246643 -0.796592 -228 2.270000 -0.238721 -0.787804 -229 2.280000 -0.230888 -0.778747 -230 2.290000 -0.223147 -0.769424 -231 2.300000 -0.215500 -0.759838 -232 2.310000 -0.207951 -0.749993 -233 2.320000 -0.200501 -0.739892 -234 2.330000 -0.193154 -0.729538 -235 2.340000 -0.185911 -0.718935 -236 2.350000 -0.178776 -0.708087 -237 2.360000 -0.171750 -0.696996 -238 2.370000 -0.164837 -0.685668 -239 2.380000 -0.158038 -0.674105 -240 2.390000 -0.151356 -0.662313 -241 2.400000 -0.144792 -0.650294 -242 2.410000 -0.138350 -0.638053 -243 2.420000 -0.132032 -0.625594 -244 2.430000 -0.125839 -0.612921 -245 2.440000 -0.119774 -0.600039 -246 2.450000 -0.113839 -0.586953 -247 2.460000 -0.108036 -0.573665 -248 2.470000 -0.102366 -0.560182 -249 2.480000 -0.096833 -0.546508 -250 2.490000 -0.091437 -0.532647 -251 2.500000 -0.086181 -0.518604 -252 2.510000 -0.081065 -0.504384 -253 2.520000 -0.076093 -0.489991 -254 2.530000 -0.071266 -0.475432 -255 2.540000 -0.066585 -0.460710 -256 2.550000 -0.062052 -0.445831 -257 2.560000 -0.057669 -0.430799 -258 2.570000 -0.053437 -0.415620 -259 2.580000 -0.049357 -0.400300 -260 2.590000 -0.045431 -0.384842 -261 2.600000 -0.041661 -0.369254 -262 2.610000 -0.038047 -0.353539 -263 2.620000 -0.034591 -0.337703 -264 2.630000 -0.031293 -0.321752 -265 2.640000 -0.028156 -0.305692 -266 2.650000 -0.025180 -0.289526 -267 2.660000 -0.022366 -0.273262 -268 2.670000 -0.019715 -0.256905 -269 2.680000 -0.017228 -0.240460 -270 2.690000 -0.014906 -0.223933 -271 2.700000 -0.012749 -0.207329 -272 2.710000 -0.010759 -0.190654 -273 2.720000 -0.008937 -0.173915 -274 2.730000 -0.007281 -0.157116 -275 2.740000 -0.005794 -0.140263 -276 2.750000 -0.004476 -0.123363 -277 2.760000 -0.003327 -0.106420 -278 2.770000 -0.002348 -0.089441 -279 2.780000 -0.001539 -0.072431 -280 2.790000 -0.000899 -0.055397 -281 2.800000 -0.000431 -0.038344 -282 2.810000 -0.000133 -0.021278 -283 2.820000 -0.000005 -0.004204 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.8 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999957 -0.011481 -115 1.140000 -0.999766 -0.026708 -116 1.150000 -0.999423 -0.041927 -117 1.160000 -0.998927 -0.057133 -118 1.170000 -0.998280 -0.072321 -119 1.180000 -0.997481 -0.087488 -120 1.190000 -0.996530 -0.102628 -121 1.200000 -0.995428 -0.117737 -122 1.210000 -0.994176 -0.132810 -123 1.220000 -0.992772 -0.147842 -124 1.230000 -0.991219 -0.162830 -125 1.240000 -0.989516 -0.177768 -126 1.250000 -0.987664 -0.192651 -127 1.260000 -0.985663 -0.207476 -128 1.270000 -0.983515 -0.222238 -129 1.280000 -0.981219 -0.236932 -130 1.290000 -0.978776 -0.251554 -131 1.300000 -0.976188 -0.266099 -132 1.310000 -0.973454 -0.280564 -133 1.320000 -0.970577 -0.294942 -134 1.330000 -0.967556 -0.309231 -135 1.340000 -0.964393 -0.323426 -136 1.350000 -0.961088 -0.337522 -137 1.360000 -0.957642 -0.351516 -138 1.370000 -0.954058 -0.365402 -139 1.380000 -0.950335 -0.379177 -140 1.390000 -0.946475 -0.392837 -141 1.400000 -0.942478 -0.406376 -142 1.410000 -0.938347 -0.419793 -143 1.420000 -0.934083 -0.433081 -144 1.430000 -0.929686 -0.446237 -145 1.440000 -0.925159 -0.459257 -146 1.450000 -0.920502 -0.472138 -147 1.460000 -0.915716 -0.484875 -148 1.470000 -0.910805 -0.497464 -149 1.480000 -0.905768 -0.509901 -150 1.490000 -0.900607 -0.522183 -151 1.500000 -0.895325 -0.534306 -152 1.510000 -0.889922 -0.546266 -153 1.520000 -0.884400 -0.558060 -154 1.530000 -0.878761 -0.569684 -155 1.540000 -0.873007 -0.581134 -156 1.550000 -0.867139 -0.592408 -157 1.560000 -0.861159 -0.603501 -158 1.570000 -0.855069 -0.614410 -159 1.580000 -0.848872 -0.625132 -160 1.590000 -0.842567 -0.635663 -161 1.600000 -0.836159 -0.646001 -162 1.610000 -0.829648 -0.656142 -163 1.620000 -0.823037 -0.666083 -164 1.630000 -0.816327 -0.675822 -165 1.640000 -0.809521 -0.685354 -166 1.650000 -0.802621 -0.694678 -167 1.660000 -0.795628 -0.703790 -168 1.670000 -0.788546 -0.712688 -169 1.680000 -0.781375 -0.721368 -170 1.690000 -0.774119 -0.729829 -171 1.700000 -0.766779 -0.738068 -172 1.710000 -0.759358 -0.746081 -173 1.720000 -0.751858 -0.753868 -174 1.730000 -0.744282 -0.761425 -175 1.740000 -0.736631 -0.768750 -176 1.750000 -0.728908 -0.775840 -177 1.760000 -0.721115 -0.782695 -178 1.770000 -0.713254 -0.789311 -179 1.780000 -0.705329 -0.795686 -180 1.790000 -0.697341 -0.801819 -181 1.800000 -0.689294 -0.807708 -182 1.810000 -0.681188 -0.813351 -183 1.820000 -0.673027 -0.818746 -184 1.830000 -0.664814 -0.823892 -185 1.840000 -0.656550 -0.828787 -186 1.850000 -0.648239 -0.833429 -187 1.860000 -0.639883 -0.837818 -188 1.870000 -0.631484 -0.841951 -189 1.880000 -0.623045 -0.845828 -190 1.890000 -0.614568 -0.849447 -191 1.900000 -0.606056 -0.852807 -192 1.910000 -0.597513 -0.855908 -193 1.920000 -0.588939 -0.858748 -194 1.930000 -0.580339 -0.861326 -195 1.940000 -0.571714 -0.863642 -196 1.950000 -0.563067 -0.865695 -197 1.960000 -0.554401 -0.867484 -198 1.970000 -0.545718 -0.869009 -199 1.980000 -0.537021 -0.870269 -200 1.990000 -0.528313 -0.871264 -201 2.000000 -0.519597 -0.871994 -202 2.010000 -0.510874 -0.872458 -203 2.020000 -0.502149 -0.872657 -204 2.030000 -0.493422 -0.872589 -205 2.040000 -0.484698 -0.872256 -206 2.050000 -0.475978 -0.871657 -207 2.060000 -0.467265 -0.870792 -208 2.070000 -0.458563 -0.869663 -209 2.080000 -0.449873 -0.868268 -210 2.090000 -0.441198 -0.866609 -211 2.100000 -0.432542 -0.864686 -212 2.110000 -0.423906 -0.862499 -213 2.120000 -0.415293 -0.860050 -214 2.130000 -0.406705 -0.857339 -215 2.140000 -0.398147 -0.854367 -216 2.150000 -0.389619 -0.851134 -217 2.160000 -0.381125 -0.847642 -218 2.170000 -0.372667 -0.843892 -219 2.180000 -0.364248 -0.839885 -220 2.190000 -0.355870 -0.835622 -221 2.200000 -0.347536 -0.831105 -222 2.210000 -0.339249 -0.826334 -223 2.220000 -0.331010 -0.821311 -224 2.230000 -0.322824 -0.816039 -225 2.240000 -0.314691 -0.810518 -226 2.250000 -0.306614 -0.804750 -227 2.260000 -0.298596 -0.798737 -228 2.270000 -0.290640 -0.792480 -229 2.280000 -0.282748 -0.785982 -230 2.290000 -0.274921 -0.779245 -231 2.300000 -0.267163 -0.772270 -232 2.310000 -0.259477 -0.765061 -233 2.320000 -0.251863 -0.757618 -234 2.330000 -0.244325 -0.749944 -235 2.340000 -0.236865 -0.742042 -236 2.350000 -0.229485 -0.733914 -237 2.360000 -0.222187 -0.725562 -238 2.370000 -0.214974 -0.716989 -239 2.380000 -0.207848 -0.708198 -240 2.390000 -0.200811 -0.699191 -241 2.400000 -0.193865 -0.689971 -242 2.410000 -0.187012 -0.680541 -243 2.420000 -0.180255 -0.670904 -244 2.430000 -0.173595 -0.661062 -245 2.440000 -0.167034 -0.651019 -246 2.450000 -0.160575 -0.640778 -247 2.460000 -0.154220 -0.630342 -248 2.470000 -0.147969 -0.619713 -249 2.480000 -0.141826 -0.608896 -250 2.490000 -0.135792 -0.597893 -251 2.500000 -0.129869 -0.586708 -252 2.510000 -0.124058 -0.575344 -253 2.520000 -0.118362 -0.563805 -254 2.530000 -0.112783 -0.552095 -255 2.540000 -0.107321 -0.540216 -256 2.550000 -0.101979 -0.528173 -257 2.560000 -0.096758 -0.515968 -258 2.570000 -0.091660 -0.503607 -259 2.580000 -0.086686 -0.491092 -260 2.590000 -0.081839 -0.478428 -261 2.600000 -0.077118 -0.465618 -262 2.610000 -0.072527 -0.452666 -263 2.620000 -0.068066 -0.439576 -264 2.630000 -0.063736 -0.426352 -265 2.640000 -0.059539 -0.412998 -266 2.650000 -0.055476 -0.399519 -267 2.660000 -0.051549 -0.385918 -268 2.670000 -0.047758 -0.372199 -269 2.680000 -0.044105 -0.358367 -270 2.690000 -0.040591 -0.344426 -271 2.700000 -0.037217 -0.330380 -272 2.710000 -0.033984 -0.316233 -273 2.720000 -0.030893 -0.301990 -274 2.730000 -0.027945 -0.287655 -275 2.740000 -0.025140 -0.273232 -276 2.750000 -0.022480 -0.258726 -277 2.760000 -0.019966 -0.244141 -278 2.770000 -0.017598 -0.229482 -279 2.780000 -0.015376 -0.214753 -280 2.790000 -0.013303 -0.199959 -281 2.800000 -0.011377 -0.185103 -282 2.810000 -0.009601 -0.170192 -283 2.820000 -0.007974 -0.155228 -284 2.830000 -0.006496 -0.140217 -285 2.840000 -0.005170 -0.125164 -286 2.850000 -0.003993 -0.110072 -287 2.860000 -0.002968 -0.094947 -288 2.870000 -0.002095 -0.079793 -289 2.880000 -0.001372 -0.064614 -290 2.890000 -0.000802 -0.049416 -291 2.900000 -0.000384 -0.034203 -292 2.910000 -0.000118 -0.018979 -293 2.920000 -0.000005 -0.003750 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min deleted file mode 100644 index 712eca1a76..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min +++ /dev/null @@ -1,25 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz -thermo_style custom step pe etotal vol epair ebond eangle -thermo 20 # time interval for printing out "thermo" data - -#min_style quickmin -#min_modify dmax 0.03 -#min_style hftn -#min_modify dmax 0.05 -minimize 1.0e-7 1.0e-9 100000 300000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt deleted file mode 100644 index e9294a96d8..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt +++ /dev/null @@ -1,58 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example may require additional features and bug fixes for LAMMPS. -# Be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 2) Unpack it -# 3) copy the .cpp and .h files to the src folding of your lammps installation. -# 4) Compile LAMMPS. -# -# (If LAMMPS complains about an "Invalid pair_style" -# then you made a mistake in the instructions above.) -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.01 -dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 200 # time interval for printing out "thermo" data - -velocity all create 1.1 12345 - -fix fxlan all langevin 1.1 1.1 50.0 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - -# Note: The temperature is 1.1*ε -# (ε = "epsilon" used by the coarse-grained lipid) -# Note: The langevin damping parameter is now "50.0" in units of time -# (which are (m/(ε*σ^2))^(1/2) because we are using "units lj" -# This is grossly underdamped compared to the real system, -# but it leads to more efficient sampling.) -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -run 1000000 - -write_data system_after_npt.data - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt deleted file mode 100644 index 85c16a0b73..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt +++ /dev/null @@ -1,49 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# To run this simulation, you should first equilibrate the system at constant -# pressure and temperature beforehand. If you run lammps with "run.in.npt", -# it will generate a data file "system_after_npt.data" with reasonable -# coordinates at that temperature and pressure. Then we could load it now: - -read_data system_after_npt.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 0.01 -dump 1 all custom 50000 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - -velocity all create 1.1 12345 - -fix fxlan all langevin 1.1 1.1 500.0 48279 -fix fxnve all nve - -# Note: The temperature is 1.1*ε -# (ε = "epsilon" used by the coarse-grained lipid) -# Note: The langevin damping parameter is "500.0" in units of time -# (which are (m/(ε*σ^2))^(1/2) because we are using "units lj" -# This is grossly underdamped compared to the real system, -# but it leads to more efficient sampling.) - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -run 20000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat deleted file mode 100644 index cd8dd4db7d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat +++ /dev/null @@ -1,4589 +0,0 @@ -# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc - -HEAD_HEAD -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 0.050000 8853259488081101.000000 2124782299721489152.000000 -7 0.060000 992951926207085.500000 198590391543644928.000000 -8 0.070000 156158887055179.062500 26770097065977256.000000 -9 0.080000 31453085537227.195312 4717963671829832.000000 -10 0.090000 7653019634383.599609 1020402986772367.875000 -11 0.100000 2161437410283.985352 259372665656012.125000 -12 0.110000 688699846600.110840 75130982888675.812500 -13 0.120000 242418934523.303925 24241942688387.753906 -14 0.130000 92772695554.949768 8563661551482.013672 -15 0.140000 38124343876.568542 3267817639811.164551 -16 0.150000 16658711862.666004 1332707274503.870850 -17 0.160000 7678803441.103481 575916830241.413208 -18 0.170000 3709726886.129636 261867373669.903687 -19 0.180000 1868327898.144181 124558074820.194244 -20 0.190000 976500000.999998 61675657894.736687 -21 0.200000 527649455.864879 31660345589.187614 -22 0.210000 293806260.511241 16789908645.082933 -23 0.220000 168114083.438129 9170566326.526011 -24 0.230000 98610181.495127 5145397135.359623 -25 0.240000 59169165.297856 2958842872.372237 -26 0.250000 36250908.888444 1740332628.538169 -27 0.260000 22640215.252607 1045152619.667436 -28 0.270000 14392928.420337 639854320.962319 -29 0.280000 9301695.744822 398774811.984595 -30 0.290000 6104017.717125 252682276.475626 -31 0.300000 4063098.921872 162604585.395105 -32 0.310000 2740806.847436 106159834.284035 -33 0.320000 1872013.228410 70251804.140783 -34 0.330000 1293637.623279 47082727.461649 -35 0.340000 903822.389327 31933167.708250 -36 0.350000 638028.370186 21902644.696022 -37 0.360000 454806.060338 15182681.781435 -38 0.370000 327194.054124 10630250.689058 -39 0.380000 237443.016602 7513588.353207 -40 0.390000 173734.710287 5358508.469115 -41 0.400000 128115.021129 3854188.581495 -42 0.410000 95175.694590 2794659.517251 -43 0.420000 71203.733281 2042016.387369 -44 0.430000 53626.450912 1503014.644703 -45 0.440000 40645.593596 1114014.575978 -46 0.450000 30993.690585 831193.088925 -47 0.460000 23770.248288 624115.416996 -48 0.470000 18330.617960 471472.559289 -49 0.480000 14209.942248 358228.692769 -50 0.490000 11070.674537 273695.309628 -51 0.500000 8666.076152 210220.029942 -52 0.510000 6814.633252 162286.683398 -53 0.520000 5381.995700 125892.872001 -54 0.530000 4268.136868 98116.253151 -55 0.540000 3398.163685 76810.165684 -56 0.550000 2715.696677 60388.560510 -57 0.560000 2178.071621 47673.030759 -58 0.570000 1752.840750 37783.319810 -59 0.580000 1415.206838 30058.470465 -60 0.590000 1146.130977 23999.705760 -61 0.600000 930.929708 19228.816970 -62 0.610000 758.229563 15457.682582 -63 0.620000 619.184089 12465.822566 -64 0.630000 506.884625 10083.785213 -65 0.640000 415.914818 8180.790148 -66 0.650000 342.012307 6655.493196 -67 0.660000 281.810669 5429.052488 -68 0.670000 232.641766 4439.899069 -69 0.680000 192.383722 3639.775908 -70 0.690000 159.343555 2990.725059 -71 0.700000 132.166200 2462.786676 -72 0.710000 109.763738 2032.234764 -73 0.720000 91.260139 1680.219270 -74 0.730000 75.947974 1391.717054 -75 0.740000 63.254382 1154.718549 -76 0.750000 52.714228 959.594954 -77 0.760000 43.948872 798.604206 -78 0.770000 36.649308 665.504021 -79 0.780000 30.562750 555.247832 -80 0.790000 25.481924 463.745109 -81 0.800000 21.236485 387.671861 -82 0.810000 17.686136 324.320364 -83 0.820000 14.715086 271.479665 -84 0.830000 12.227574 227.340274 -85 0.840000 10.144253 190.417955 -86 0.850000 8.399249 159.492629 -87 0.860000 6.937780 133.559247 -88 0.870000 5.714205 111.788215 -89 0.880000 4.690441 93.493410 -90 0.890000 3.834655 78.106288 -91 0.900000 3.120205 65.154867 -92 0.910000 2.524755 54.246625 -93 0.920000 2.029558 45.054564 -94 0.930000 1.618857 37.305814 -95 0.940000 1.279395 30.772315 -96 0.950000 1.000000 25.263158 -97 0.960000 0.771253 20.618297 -98 0.970000 0.585203 16.703371 -99 0.980000 0.435131 13.405424 -100 0.990000 0.315357 10.629373 -101 1.000000 0.221073 8.295079 -102 1.010000 0.148209 6.334918 -103 1.020000 0.093319 4.691763 -104 1.030000 0.053479 3.317301 -105 1.040000 0.026214 2.170635 -106 1.050000 0.009423 1.217110 -107 1.060000 0.001327 0.427337 -108 1.070000 0.000000 0.000000 -109 1.080000 0.000000 0.000000 -110 1.090000 0.000000 0.000000 -111 1.100000 0.000000 0.000000 -112 1.110000 0.000000 0.000000 -113 1.120000 0.000000 0.000000 -114 1.130000 0.000000 0.000000 -115 1.140000 0.000000 0.000000 -116 1.150000 0.000000 0.000000 -117 1.160000 0.000000 0.000000 -118 1.170000 0.000000 0.000000 -119 1.180000 0.000000 0.000000 -120 1.190000 0.000000 0.000000 -121 1.200000 0.000000 0.000000 -122 1.210000 0.000000 0.000000 -123 1.220000 0.000000 0.000000 -124 1.230000 0.000000 0.000000 -125 1.240000 0.000000 0.000000 -126 1.250000 0.000000 0.000000 -127 1.260000 0.000000 0.000000 -128 1.270000 0.000000 0.000000 -129 1.280000 0.000000 0.000000 -130 1.290000 0.000000 0.000000 -131 1.300000 0.000000 0.000000 -132 1.310000 0.000000 0.000000 -133 1.320000 0.000000 0.000000 -134 1.330000 0.000000 0.000000 -135 1.340000 0.000000 0.000000 -136 1.350000 0.000000 0.000000 -137 1.360000 0.000000 0.000000 -138 1.370000 0.000000 0.000000 -139 1.380000 0.000000 0.000000 -140 1.390000 0.000000 0.000000 -141 1.400000 0.000000 0.000000 -142 1.410000 0.000000 0.000000 -143 1.420000 0.000000 0.000000 -144 1.430000 0.000000 0.000000 -145 1.440000 0.000000 0.000000 -146 1.450000 0.000000 0.000000 -147 1.460000 0.000000 0.000000 -148 1.470000 0.000000 0.000000 -149 1.480000 0.000000 0.000000 -150 1.490000 0.000000 0.000000 -151 1.500000 0.000000 0.000000 -152 1.510000 0.000000 0.000000 -153 1.520000 0.000000 0.000000 -154 1.530000 0.000000 0.000000 -155 1.540000 0.000000 0.000000 -156 1.550000 0.000000 0.000000 -157 1.560000 0.000000 0.000000 -158 1.570000 0.000000 0.000000 -159 1.580000 0.000000 0.000000 -160 1.590000 0.000000 0.000000 -161 1.600000 0.000000 0.000000 -162 1.610000 0.000000 0.000000 -163 1.620000 0.000000 0.000000 -164 1.630000 0.000000 0.000000 -165 1.640000 0.000000 0.000000 -166 1.650000 0.000000 0.000000 -167 1.660000 0.000000 0.000000 -168 1.670000 0.000000 0.000000 -169 1.680000 0.000000 0.000000 -170 1.690000 0.000000 0.000000 -171 1.700000 0.000000 0.000000 -172 1.710000 0.000000 0.000000 -173 1.720000 0.000000 0.000000 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - -HEAD_TAIL -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 0.050000 8853259488081101.000000 2124782299721489152.000000 -7 0.060000 992951926207085.500000 198590391543644928.000000 -8 0.070000 156158887055179.062500 26770097065977256.000000 -9 0.080000 31453085537227.195312 4717963671829832.000000 -10 0.090000 7653019634383.599609 1020402986772367.875000 -11 0.100000 2161437410283.985352 259372665656012.125000 -12 0.110000 688699846600.110840 75130982888675.812500 -13 0.120000 242418934523.303925 24241942688387.753906 -14 0.130000 92772695554.949768 8563661551482.013672 -15 0.140000 38124343876.568542 3267817639811.164551 -16 0.150000 16658711862.666004 1332707274503.870850 -17 0.160000 7678803441.103481 575916830241.413208 -18 0.170000 3709726886.129636 261867373669.903687 -19 0.180000 1868327898.144181 124558074820.194244 -20 0.190000 976500000.999998 61675657894.736687 -21 0.200000 527649455.864879 31660345589.187614 -22 0.210000 293806260.511241 16789908645.082933 -23 0.220000 168114083.438129 9170566326.526011 -24 0.230000 98610181.495127 5145397135.359623 -25 0.240000 59169165.297856 2958842872.372237 -26 0.250000 36250908.888444 1740332628.538169 -27 0.260000 22640215.252607 1045152619.667436 -28 0.270000 14392928.420337 639854320.962319 -29 0.280000 9301695.744822 398774811.984595 -30 0.290000 6104017.717125 252682276.475626 -31 0.300000 4063098.921872 162604585.395105 -32 0.310000 2740806.847436 106159834.284035 -33 0.320000 1872013.228410 70251804.140783 -34 0.330000 1293637.623279 47082727.461649 -35 0.340000 903822.389327 31933167.708250 -36 0.350000 638028.370186 21902644.696022 -37 0.360000 454806.060338 15182681.781435 -38 0.370000 327194.054124 10630250.689058 -39 0.380000 237443.016602 7513588.353207 -40 0.390000 173734.710287 5358508.469115 -41 0.400000 128115.021129 3854188.581495 -42 0.410000 95175.694590 2794659.517251 -43 0.420000 71203.733281 2042016.387369 -44 0.430000 53626.450912 1503014.644703 -45 0.440000 40645.593596 1114014.575978 -46 0.450000 30993.690585 831193.088925 -47 0.460000 23770.248288 624115.416996 -48 0.470000 18330.617960 471472.559289 -49 0.480000 14209.942248 358228.692769 -50 0.490000 11070.674537 273695.309628 -51 0.500000 8666.076152 210220.029942 -52 0.510000 6814.633252 162286.683398 -53 0.520000 5381.995700 125892.872001 -54 0.530000 4268.136868 98116.253151 -55 0.540000 3398.163685 76810.165684 -56 0.550000 2715.696677 60388.560510 -57 0.560000 2178.071621 47673.030759 -58 0.570000 1752.840750 37783.319810 -59 0.580000 1415.206838 30058.470465 -60 0.590000 1146.130977 23999.705760 -61 0.600000 930.929708 19228.816970 -62 0.610000 758.229563 15457.682582 -63 0.620000 619.184089 12465.822566 -64 0.630000 506.884625 10083.785213 -65 0.640000 415.914818 8180.790148 -66 0.650000 342.012307 6655.493196 -67 0.660000 281.810669 5429.052488 -68 0.670000 232.641766 4439.899069 -69 0.680000 192.383722 3639.775908 -70 0.690000 159.343555 2990.725059 -71 0.700000 132.166200 2462.786676 -72 0.710000 109.763738 2032.234764 -73 0.720000 91.260139 1680.219270 -74 0.730000 75.947974 1391.717054 -75 0.740000 63.254382 1154.718549 -76 0.750000 52.714228 959.594954 -77 0.760000 43.948872 798.604206 -78 0.770000 36.649308 665.504021 -79 0.780000 30.562750 555.247832 -80 0.790000 25.481924 463.745109 -81 0.800000 21.236485 387.671861 -82 0.810000 17.686136 324.320364 -83 0.820000 14.715086 271.479665 -84 0.830000 12.227574 227.340274 -85 0.840000 10.144253 190.417955 -86 0.850000 8.399249 159.492629 -87 0.860000 6.937780 133.559247 -88 0.870000 5.714205 111.788215 -89 0.880000 4.690441 93.493410 -90 0.890000 3.834655 78.106288 -91 0.900000 3.120205 65.154867 -92 0.910000 2.524755 54.246625 -93 0.920000 2.029558 45.054564 -94 0.930000 1.618857 37.305814 -95 0.940000 1.279395 30.772315 -96 0.950000 1.000000 25.263158 -97 0.960000 0.771253 20.618297 -98 0.970000 0.585203 16.703371 -99 0.980000 0.435131 13.405424 -100 0.990000 0.315357 10.629373 -101 1.000000 0.221073 8.295079 -102 1.010000 0.148209 6.334918 -103 1.020000 0.093319 4.691763 -104 1.030000 0.053479 3.317301 -105 1.040000 0.026214 2.170635 -106 1.050000 0.009423 1.217110 -107 1.060000 0.001327 0.427337 -108 1.070000 0.000000 0.000000 -109 1.080000 0.000000 0.000000 -110 1.090000 0.000000 0.000000 -111 1.100000 0.000000 0.000000 -112 1.110000 0.000000 0.000000 -113 1.120000 0.000000 0.000000 -114 1.130000 0.000000 0.000000 -115 1.140000 0.000000 0.000000 -116 1.150000 0.000000 0.000000 -117 1.160000 0.000000 0.000000 -118 1.170000 0.000000 0.000000 -119 1.180000 0.000000 0.000000 -120 1.190000 0.000000 0.000000 -121 1.200000 0.000000 0.000000 -122 1.210000 0.000000 0.000000 -123 1.220000 0.000000 0.000000 -124 1.230000 0.000000 0.000000 -125 1.240000 0.000000 0.000000 -126 1.250000 0.000000 0.000000 -127 1.260000 0.000000 0.000000 -128 1.270000 0.000000 0.000000 -129 1.280000 0.000000 0.000000 -130 1.290000 0.000000 0.000000 -131 1.300000 0.000000 0.000000 -132 1.310000 0.000000 0.000000 -133 1.320000 0.000000 0.000000 -134 1.330000 0.000000 0.000000 -135 1.340000 0.000000 0.000000 -136 1.350000 0.000000 0.000000 -137 1.360000 0.000000 0.000000 -138 1.370000 0.000000 0.000000 -139 1.380000 0.000000 0.000000 -140 1.390000 0.000000 0.000000 -141 1.400000 0.000000 0.000000 -142 1.410000 0.000000 0.000000 -143 1.420000 0.000000 0.000000 -144 1.430000 0.000000 0.000000 -145 1.440000 0.000000 0.000000 -146 1.450000 0.000000 0.000000 -147 1.460000 0.000000 0.000000 -148 1.470000 0.000000 0.000000 -149 1.480000 0.000000 0.000000 -150 1.490000 0.000000 0.000000 -151 1.500000 0.000000 0.000000 -152 1.510000 0.000000 0.000000 -153 1.520000 0.000000 0.000000 -154 1.530000 0.000000 0.000000 -155 1.540000 0.000000 0.000000 -156 1.550000 0.000000 0.000000 -157 1.560000 0.000000 0.000000 -158 1.570000 0.000000 0.000000 -159 1.580000 0.000000 0.000000 -160 1.590000 0.000000 0.000000 -161 1.600000 0.000000 0.000000 -162 1.610000 0.000000 0.000000 -163 1.620000 0.000000 0.000000 -164 1.630000 0.000000 0.000000 -165 1.640000 0.000000 0.000000 -166 1.650000 0.000000 0.000000 -167 1.660000 0.000000 0.000000 -168 1.670000 0.000000 0.000000 -169 1.680000 0.000000 0.000000 -170 1.690000 0.000000 0.000000 -171 1.700000 0.000000 0.000000 -172 1.710000 0.000000 0.000000 -173 1.720000 0.000000 0.000000 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - -TAIL_TAIL_Wc_0.6 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999611 -0.103302 -115 1.140000 -0.997893 -0.240069 -116 1.150000 -0.994811 -0.376178 -117 1.160000 -0.990373 -0.511255 -118 1.170000 -0.984591 -0.644932 -119 1.180000 -0.977480 -0.776841 -120 1.190000 -0.969061 -0.906620 -121 1.200000 -0.959356 -1.033915 -122 1.210000 -0.948392 -1.158376 -123 1.220000 -0.936199 -1.279661 -124 1.230000 -0.922811 -1.397439 -125 1.240000 -0.908263 -1.511387 -126 1.250000 -0.892597 -1.621193 -127 1.260000 -0.875854 -1.726554 -128 1.270000 -0.858082 -1.827184 -129 1.280000 -0.839327 -1.922805 -130 1.290000 -0.819643 -2.013156 -131 1.300000 -0.799083 -2.097989 -132 1.310000 -0.777702 -2.177071 -133 1.320000 -0.755561 -2.250187 -134 1.330000 -0.732719 -2.317134 -135 1.340000 -0.709240 -2.377731 -136 1.350000 -0.685186 -2.431810 -137 1.360000 -0.660626 -2.479224 -138 1.370000 -0.635625 -2.519843 -139 1.380000 -0.610252 -2.553555 -140 1.390000 -0.584577 -2.580268 -141 1.400000 -0.558670 -2.599908 -142 1.410000 -0.532602 -2.612423 -143 1.420000 -0.506445 -2.617776 -144 1.430000 -0.480271 -2.615955 -145 1.440000 -0.454150 -2.606964 -146 1.450000 -0.428155 -2.590827 -147 1.460000 -0.402357 -2.567588 -148 1.470000 -0.376827 -2.537312 -149 1.480000 -0.351634 -2.500082 -150 1.490000 -0.326848 -2.455999 -151 1.500000 -0.302537 -2.405184 -152 1.510000 -0.278767 -2.347777 -153 1.520000 -0.255603 -2.283935 -154 1.530000 -0.233109 -2.213833 -155 1.540000 -0.211346 -2.137662 -156 1.550000 -0.190375 -2.055633 -157 1.560000 -0.170252 -1.967969 -158 1.570000 -0.151034 -1.874911 -159 1.580000 -0.132771 -1.776714 -160 1.590000 -0.115516 -1.673647 -161 1.600000 -0.099314 -1.565993 -162 1.610000 -0.084210 -1.454047 -163 1.620000 -0.070246 -1.338115 -164 1.630000 -0.057460 -1.218516 -165 1.640000 -0.045887 -1.095576 -166 1.650000 -0.035558 -0.969634 -167 1.660000 -0.026503 -0.841034 -168 1.670000 -0.018745 -0.710129 -169 1.680000 -0.012307 -0.577277 -170 1.690000 -0.007205 -0.442843 -171 1.700000 -0.003454 -0.307196 -172 1.710000 -0.001064 -0.170706 -173 1.720000 -0.000042 -0.033748 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.7 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999714 -0.075900 -115 1.140000 -0.998452 -0.176443 -116 1.150000 -0.996186 -0.276630 -117 1.160000 -0.992921 -0.376260 -118 1.170000 -0.988664 -0.475132 -119 1.180000 -0.983422 -0.573048 -120 1.190000 -0.977206 -0.669809 -121 1.200000 -0.970030 -0.765221 -122 1.210000 -0.961907 -0.859093 -123 1.220000 -0.952854 -0.951234 -124 1.230000 -0.942889 -1.041460 -125 1.240000 -0.932032 -1.129588 -126 1.250000 -0.920305 -1.215441 -127 1.260000 -0.907731 -1.298847 -128 1.270000 -0.894336 -1.379637 -129 1.280000 -0.880148 -1.457649 -130 1.290000 -0.865193 -1.532725 -131 1.300000 -0.849503 -1.604714 -132 1.310000 -0.833110 -1.673472 -133 1.320000 -0.816045 -1.738859 -134 1.330000 -0.798344 -1.800745 -135 1.340000 -0.780042 -1.859004 -136 1.350000 -0.761177 -1.913520 -137 1.360000 -0.741785 -1.964182 -138 1.370000 -0.721906 -2.010888 -139 1.380000 -0.701581 -2.053545 -140 1.390000 -0.680849 -2.092066 -141 1.400000 -0.659753 -2.126374 -142 1.410000 -0.638336 -2.156399 -143 1.420000 -0.616640 -2.182082 -144 1.430000 -0.594709 -2.203371 -145 1.440000 -0.572587 -2.220222 -146 1.450000 -0.550319 -2.232602 -147 1.460000 -0.527950 -2.240486 -148 1.470000 -0.505525 -2.243858 -149 1.480000 -0.483088 -2.242711 -150 1.490000 -0.460686 -2.237047 -151 1.500000 -0.438362 -2.226879 -152 1.510000 -0.416163 -2.212225 -153 1.520000 -0.394133 -2.193117 -154 1.530000 -0.372315 -2.169592 -155 1.540000 -0.350755 -2.141698 -156 1.550000 -0.329496 -2.109490 -157 1.560000 -0.308580 -2.073035 -158 1.570000 -0.288049 -2.032404 -159 1.580000 -0.267945 -1.987681 -160 1.590000 -0.248309 -1.938954 -161 1.600000 -0.229179 -1.886323 -162 1.610000 -0.210595 -1.829893 -163 1.620000 -0.192594 -1.769778 -164 1.630000 -0.175211 -1.706099 -165 1.640000 -0.158483 -1.638984 -166 1.650000 -0.142443 -1.568568 -167 1.660000 -0.127122 -1.494993 -168 1.670000 -0.112553 -1.418408 -169 1.680000 -0.098764 -1.338966 -170 1.690000 -0.085782 -1.256828 -171 1.700000 -0.073635 -1.172158 -172 1.710000 -0.062347 -1.085128 -173 1.720000 -0.051940 -0.995913 -174 1.730000 -0.042436 -0.904692 -175 1.740000 -0.033852 -0.811649 -176 1.750000 -0.026208 -0.716971 -177 1.760000 -0.019518 -0.620850 -178 1.770000 -0.013795 -0.523479 -179 1.780000 -0.009052 -0.425053 -180 1.790000 -0.005297 -0.325771 -181 1.800000 -0.002538 -0.225833 -182 1.810000 -0.000782 -0.125440 -183 1.820000 -0.000031 -0.024795 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.8 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999781 -0.058114 -115 1.140000 -0.998815 -0.135122 -116 1.150000 -0.997079 -0.211921 -117 1.160000 -0.994577 -0.288394 -118 1.170000 -0.991313 -0.364422 -119 1.180000 -0.987291 -0.439888 -120 1.190000 -0.982517 -0.514676 -121 1.200000 -0.977000 -0.588671 -122 1.210000 -0.970747 -0.661757 -123 1.220000 -0.963768 -0.733823 -124 1.230000 -0.956074 -0.804758 -125 1.240000 -0.947677 -0.874452 -126 1.250000 -0.938590 -0.942798 -127 1.260000 -0.928826 -1.009689 -128 1.270000 -0.918401 -1.075024 -129 1.280000 -0.907331 -1.138702 -130 1.290000 -0.895633 -1.200623 -131 1.300000 -0.883325 -1.260693 -132 1.310000 -0.870426 -1.318820 -133 1.320000 -0.856955 -1.374913 -134 1.330000 -0.842934 -1.428885 -135 1.340000 -0.828385 -1.480655 -136 1.350000 -0.813329 -1.530141 -137 1.360000 -0.797790 -1.577269 -138 1.370000 -0.781792 -1.621964 -139 1.380000 -0.765359 -1.664158 -140 1.390000 -0.748517 -1.703786 -141 1.400000 -0.731292 -1.740787 -142 1.410000 -0.713710 -1.775104 -143 1.420000 -0.695799 -1.806684 -144 1.430000 -0.677586 -1.835478 -145 1.440000 -0.659099 -1.861442 -146 1.450000 -0.640367 -1.884535 -147 1.460000 -0.621418 -1.904723 -148 1.470000 -0.602282 -1.921974 -149 1.480000 -0.582988 -1.936261 -150 1.490000 -0.563567 -1.947563 -151 1.500000 -0.544047 -1.955862 -152 1.510000 -0.524459 -1.961145 -153 1.520000 -0.504834 -1.963404 -154 1.530000 -0.485201 -1.962635 -155 1.540000 -0.465592 -1.958841 -156 1.550000 -0.446035 -1.952026 -157 1.560000 -0.426561 -1.942201 -158 1.570000 -0.407201 -1.929381 -159 1.580000 -0.387983 -1.913586 -160 1.590000 -0.368939 -1.894841 -161 1.600000 -0.350096 -1.873174 -162 1.610000 -0.331485 -1.848619 -163 1.620000 -0.313133 -1.821213 -164 1.630000 -0.295070 -1.790999 -165 1.640000 -0.277323 -1.758024 -166 1.650000 -0.259919 -1.722338 -167 1.660000 -0.242885 -1.683996 -168 1.670000 -0.226247 -1.643057 -169 1.680000 -0.210032 -1.599585 -170 1.690000 -0.194264 -1.553647 -171 1.700000 -0.178967 -1.505313 -172 1.710000 -0.164165 -1.454658 -173 1.720000 -0.149881 -1.401759 -174 1.730000 -0.136137 -1.346700 -175 1.740000 -0.122954 -1.289564 -176 1.750000 -0.110353 -1.230439 -177 1.760000 -0.098352 -1.169418 -178 1.770000 -0.086970 -1.106593 -179 1.780000 -0.076226 -1.042062 -180 1.790000 -0.066134 -0.975924 -181 1.800000 -0.056712 -0.908281 -182 1.810000 -0.047973 -0.839238 -183 1.820000 -0.039932 -0.768901 -184 1.830000 -0.032599 -0.697378 -185 1.840000 -0.025988 -0.624780 -186 1.850000 -0.020107 -0.551218 -187 1.860000 -0.014966 -0.476807 -188 1.870000 -0.010573 -0.401660 -189 1.880000 -0.006935 -0.325894 -190 1.890000 -0.004057 -0.249625 -191 1.900000 -0.001944 -0.172972 -192 1.910000 -0.000599 -0.096052 -193 1.920000 -0.000023 -0.018984 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.9 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999827 -0.045919 -115 1.140000 -0.999063 -0.106781 -116 1.150000 -0.997692 -0.167513 -117 1.160000 -0.995714 -0.228040 -118 1.170000 -0.993132 -0.288290 -119 1.180000 -0.989949 -0.348189 -120 1.190000 -0.986169 -0.407664 -121 1.200000 -0.981798 -0.466642 -122 1.210000 -0.976839 -0.525051 -123 1.220000 -0.971299 -0.582821 -124 1.230000 -0.965185 -0.639880 -125 1.240000 -0.958504 -0.696160 -126 1.250000 -0.951264 -0.751592 -127 1.260000 -0.943475 -0.806108 -128 1.270000 -0.935145 -0.859642 -129 1.280000 -0.926285 -0.912129 -130 1.290000 -0.916906 -0.963505 -131 1.300000 -0.907019 -1.013706 -132 1.310000 -0.896636 -1.062673 -133 1.320000 -0.885770 -1.110344 -134 1.330000 -0.874434 -1.156663 -135 1.340000 -0.862642 -1.201573 -136 1.350000 -0.850407 -1.245019 -137 1.360000 -0.837746 -1.286948 -138 1.370000 -0.824674 -1.327309 -139 1.380000 -0.811205 -1.366053 -140 1.390000 -0.797358 -1.403132 -141 1.400000 -0.783149 -1.438502 -142 1.410000 -0.768594 -1.472120 -143 1.420000 -0.753712 -1.503944 -144 1.430000 -0.738521 -1.533936 -145 1.440000 -0.723040 -1.562058 -146 1.450000 -0.707286 -1.588278 -147 1.460000 -0.691281 -1.612562 -148 1.470000 -0.675042 -1.634882 -149 1.480000 -0.658590 -1.655210 -150 1.490000 -0.641944 -1.673522 -151 1.500000 -0.625126 -1.689794 -152 1.510000 -0.608155 -1.704008 -153 1.520000 -0.591053 -1.716146 -154 1.530000 -0.573839 -1.726192 -155 1.540000 -0.556536 -1.734136 -156 1.550000 -0.539164 -1.739967 -157 1.560000 -0.521744 -1.743678 -158 1.570000 -0.504297 -1.745265 -159 1.580000 -0.486845 -1.744725 -160 1.590000 -0.469410 -1.742060 -161 1.600000 -0.452011 -1.737272 -162 1.610000 -0.434671 -1.730368 -163 1.620000 -0.417411 -1.721355 -164 1.630000 -0.400251 -1.710245 -165 1.640000 -0.383213 -1.697052 -166 1.650000 -0.366317 -1.681791 -167 1.660000 -0.349584 -1.664481 -168 1.670000 -0.333034 -1.645143 -169 1.680000 -0.316688 -1.623800 -170 1.690000 -0.300565 -1.600480 -171 1.700000 -0.284685 -1.575209 -172 1.710000 -0.269067 -1.548019 -173 1.720000 -0.253731 -1.518943 -174 1.730000 -0.238694 -1.488017 -175 1.740000 -0.223976 -1.455278 -176 1.750000 -0.209595 -1.420765 -177 1.760000 -0.195567 -1.384522 -178 1.770000 -0.181910 -1.346592 -179 1.780000 -0.168640 -1.307021 -180 1.790000 -0.155775 -1.265858 -181 1.800000 -0.143328 -1.223153 -182 1.810000 -0.131317 -1.178957 -183 1.820000 -0.119754 -1.133325 -184 1.830000 -0.108655 -1.086312 -185 1.840000 -0.098032 -1.037976 -186 1.850000 -0.087899 -0.988375 -187 1.860000 -0.078269 -0.937570 -188 1.870000 -0.069152 -0.885622 -189 1.880000 -0.060560 -0.832596 -190 1.890000 -0.052503 -0.778555 -191 1.900000 -0.044992 -0.723566 -192 1.910000 -0.038035 -0.667695 -193 1.920000 -0.031641 -0.611011 -194 1.930000 -0.025817 -0.553582 -195 1.940000 -0.020571 -0.495479 -196 1.950000 -0.015910 -0.436772 -197 1.960000 -0.011838 -0.377533 -198 1.970000 -0.008360 -0.317834 -199 1.980000 -0.005482 -0.257747 -200 1.990000 -0.003207 -0.197347 -201 2.000000 -0.001536 -0.136706 -202 2.010000 -0.000473 -0.075899 -203 2.020000 -0.000018 -0.014999 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.0 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999860 -0.037195 -115 1.140000 -0.999241 -0.086503 -116 1.150000 -0.998130 -0.135725 -117 1.160000 -0.996527 -0.184813 -118 1.170000 -0.994434 -0.233719 -119 1.180000 -0.991854 -0.282395 -120 1.190000 -0.988787 -0.330791 -121 1.200000 -0.985239 -0.378862 -122 1.210000 -0.981211 -0.426558 -123 1.220000 -0.976709 -0.473833 -124 1.230000 -0.971736 -0.520641 -125 1.240000 -0.966298 -0.566935 -126 1.250000 -0.960399 -0.612669 -127 1.260000 -0.954047 -0.657799 -128 1.270000 -0.947246 -0.702280 -129 1.280000 -0.940003 -0.746067 -130 1.290000 -0.932327 -0.789119 -131 1.300000 -0.924224 -0.831391 -132 1.310000 -0.915702 -0.872843 -133 1.320000 -0.906770 -0.913434 -134 1.330000 -0.897436 -0.953123 -135 1.340000 -0.887710 -0.991872 -136 1.350000 -0.877602 -1.029642 -137 1.360000 -0.867121 -1.066395 -138 1.370000 -0.856277 -1.102096 -139 1.380000 -0.845082 -1.136710 -140 1.390000 -0.833547 -1.170202 -141 1.400000 -0.821682 -1.202539 -142 1.410000 -0.809500 -1.233689 -143 1.420000 -0.797013 -1.263622 -144 1.430000 -0.784232 -1.292307 -145 1.440000 -0.771171 -1.319717 -146 1.450000 -0.757842 -1.345825 -147 1.460000 -0.744259 -1.370605 -148 1.470000 -0.730434 -1.394032 -149 1.480000 -0.716383 -1.416083 -150 1.490000 -0.702117 -1.436737 -151 1.500000 -0.687653 -1.455973 -152 1.510000 -0.673003 -1.473772 -153 1.520000 -0.658182 -1.490117 -154 1.530000 -0.643205 -1.504991 -155 1.540000 -0.628087 -1.518380 -156 1.550000 -0.612843 -1.530270 -157 1.560000 -0.597487 -1.540650 -158 1.570000 -0.582035 -1.549510 -159 1.580000 -0.566502 -1.556841 -160 1.590000 -0.550903 -1.562635 -161 1.600000 -0.535254 -1.566887 -162 1.610000 -0.519570 -1.569593 -163 1.620000 -0.503867 -1.570749 -164 1.630000 -0.488161 -1.570356 -165 1.640000 -0.472465 -1.568413 -166 1.650000 -0.456797 -1.564922 -167 1.660000 -0.441172 -1.559886 -168 1.670000 -0.425605 -1.553311 -169 1.680000 -0.410111 -1.545204 -170 1.690000 -0.394706 -1.535571 -171 1.700000 -0.379405 -1.524423 -172 1.710000 -0.364222 -1.511770 -173 1.720000 -0.349174 -1.497626 -174 1.730000 -0.334275 -1.482003 -175 1.740000 -0.319539 -1.464918 -176 1.750000 -0.304981 -1.446388 -177 1.760000 -0.290616 -1.426430 -178 1.770000 -0.276457 -1.405064 -179 1.780000 -0.262519 -1.382311 -180 1.790000 -0.248816 -1.358195 -181 1.800000 -0.235360 -1.332738 -182 1.810000 -0.222165 -1.305965 -183 1.820000 -0.209245 -1.277904 -184 1.830000 -0.196611 -1.248582 -185 1.840000 -0.184277 -1.218028 -186 1.850000 -0.172255 -1.186271 -187 1.860000 -0.160556 -1.153344 -188 1.870000 -0.149192 -1.119279 -189 1.880000 -0.138174 -1.084109 -190 1.890000 -0.127513 -1.047869 -191 1.900000 -0.117220 -1.010595 -192 1.910000 -0.107305 -0.972323 -193 1.920000 -0.097777 -0.933093 -194 1.930000 -0.088646 -0.892941 -195 1.940000 -0.079921 -0.851908 -196 1.950000 -0.071610 -0.810034 -197 1.960000 -0.063723 -0.767361 -198 1.970000 -0.056266 -0.723931 -199 1.980000 -0.049247 -0.679786 -200 1.990000 -0.042672 -0.634970 -201 2.000000 -0.036549 -0.589528 -202 2.010000 -0.030884 -0.543504 -203 2.020000 -0.025681 -0.496943 -204 2.030000 -0.020946 -0.449892 -205 2.040000 -0.016685 -0.402397 -206 2.050000 -0.012900 -0.354505 -207 2.060000 -0.009596 -0.306263 -208 2.070000 -0.006776 -0.257719 -209 2.080000 -0.004442 -0.208921 -210 2.090000 -0.002598 -0.159916 -211 2.100000 -0.001244 -0.110754 -212 2.110000 -0.000383 -0.061482 -213 2.120000 -0.000015 -0.012150 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.1 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999884 -0.030740 -115 1.140000 -0.999373 -0.071496 -116 1.150000 -0.998454 -0.112194 -117 1.160000 -0.997129 -0.152800 -118 1.170000 -0.995399 -0.193281 -119 1.180000 -0.993264 -0.233605 -120 1.190000 -0.990727 -0.273738 -121 1.200000 -0.987790 -0.313649 -122 1.210000 -0.984455 -0.353303 -123 1.220000 -0.980725 -0.392669 -124 1.230000 -0.976603 -0.431715 -125 1.240000 -0.972092 -0.470408 -126 1.250000 -0.967196 -0.508719 -127 1.260000 -0.961919 -0.546614 -128 1.270000 -0.956265 -0.584063 -129 1.280000 -0.950239 -0.621036 -130 1.290000 -0.943846 -0.657502 -131 1.300000 -0.937091 -0.693432 -132 1.310000 -0.929979 -0.728797 -133 1.320000 -0.922517 -0.763567 -134 1.330000 -0.914710 -0.797715 -135 1.340000 -0.906565 -0.831211 -136 1.350000 -0.898088 -0.864030 -137 1.360000 -0.889287 -0.896144 -138 1.370000 -0.880168 -0.927527 -139 1.380000 -0.870739 -0.958154 -140 1.390000 -0.861007 -0.987999 -141 1.400000 -0.850981 -1.017039 -142 1.410000 -0.840669 -1.045248 -143 1.420000 -0.830079 -1.072606 -144 1.430000 -0.819220 -1.099088 -145 1.440000 -0.808101 -1.124674 -146 1.450000 -0.796730 -1.149343 -147 1.460000 -0.785117 -1.173074 -148 1.470000 -0.773271 -1.195849 -149 1.480000 -0.761203 -1.217648 -150 1.490000 -0.748922 -1.238454 -151 1.500000 -0.736437 -1.258250 -152 1.510000 -0.723760 -1.277020 -153 1.520000 -0.710900 -1.294748 -154 1.530000 -0.697869 -1.311420 -155 1.540000 -0.684676 -1.327023 -156 1.550000 -0.671332 -1.341543 -157 1.560000 -0.657848 -1.354969 -158 1.570000 -0.644236 -1.367290 -159 1.580000 -0.630506 -1.378496 -160 1.590000 -0.616670 -1.388577 -161 1.600000 -0.602739 -1.397526 -162 1.610000 -0.588723 -1.405335 -163 1.620000 -0.574636 -1.411998 -164 1.630000 -0.560487 -1.417509 -165 1.640000 -0.546289 -1.421864 -166 1.650000 -0.532054 -1.425059 -167 1.660000 -0.517792 -1.427092 -168 1.670000 -0.503516 -1.427961 -169 1.680000 -0.489237 -1.427666 -170 1.690000 -0.474966 -1.426206 -171 1.700000 -0.460716 -1.423582 -172 1.710000 -0.446499 -1.419798 -173 1.720000 -0.432324 -1.414856 -174 1.730000 -0.418205 -1.408759 -175 1.740000 -0.404153 -1.401514 -176 1.750000 -0.390179 -1.393126 -177 1.760000 -0.376294 -1.383601 -178 1.770000 -0.362511 -1.372948 -179 1.780000 -0.348839 -1.361175 -180 1.790000 -0.335291 -1.348292 -181 1.800000 -0.321877 -1.334309 -182 1.810000 -0.308608 -1.319238 -183 1.820000 -0.295496 -1.303091 -184 1.830000 -0.282550 -1.285881 -185 1.840000 -0.269782 -1.267622 -186 1.850000 -0.257201 -1.248329 -187 1.860000 -0.244818 -1.228018 -188 1.870000 -0.232644 -1.206706 -189 1.880000 -0.220688 -1.184410 -190 1.890000 -0.208959 -1.161147 -191 1.900000 -0.197468 -1.136937 -192 1.910000 -0.186223 -1.111800 -193 1.920000 -0.175235 -1.085757 -194 1.930000 -0.164511 -1.058827 -195 1.940000 -0.154061 -1.031034 -196 1.950000 -0.143893 -1.002401 -197 1.960000 -0.134016 -0.972949 -198 1.970000 -0.124437 -0.942704 -199 1.980000 -0.115164 -0.911690 -200 1.990000 -0.106206 -0.879933 -201 2.000000 -0.097568 -0.847458 -202 2.010000 -0.089259 -0.814292 -203 2.020000 -0.081284 -0.780461 -204 2.030000 -0.073652 -0.745994 -205 2.040000 -0.066367 -0.710919 -206 2.050000 -0.059435 -0.675264 -207 2.060000 -0.052863 -0.639057 -208 2.070000 -0.046656 -0.602330 -209 2.080000 -0.040818 -0.565112 -210 2.090000 -0.035355 -0.527432 -211 2.100000 -0.030271 -0.489323 -212 2.110000 -0.025570 -0.450814 -213 2.120000 -0.021256 -0.411937 -214 2.130000 -0.017332 -0.372725 -215 2.140000 -0.013802 -0.333209 -216 2.150000 -0.010669 -0.293421 -217 2.160000 -0.007935 -0.253393 -218 2.170000 -0.005602 -0.213159 -219 2.180000 -0.003672 -0.172751 -220 2.190000 -0.002147 -0.132202 -221 2.200000 -0.001028 -0.091545 -222 2.210000 -0.000317 -0.050814 -223 2.220000 -0.000012 -0.010041 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.2 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999903 -0.025830 -115 1.140000 -0.999473 -0.060080 -116 1.150000 -0.998701 -0.094289 -117 1.160000 -0.997587 -0.128434 -118 1.170000 -0.996133 -0.162490 -119 1.180000 -0.994338 -0.196435 -120 1.190000 -0.992205 -0.230245 -121 1.200000 -0.989734 -0.263897 -122 1.210000 -0.986927 -0.297369 -123 1.220000 -0.983787 -0.330637 -124 1.230000 -0.980315 -0.363678 -125 1.240000 -0.976514 -0.396470 -126 1.250000 -0.972387 -0.428990 -127 1.260000 -0.967935 -0.461216 -128 1.270000 -0.963163 -0.493126 -129 1.280000 -0.958074 -0.524698 -130 1.290000 -0.952671 -0.555911 -131 1.300000 -0.946957 -0.586742 -132 1.310000 -0.940937 -0.617172 -133 1.320000 -0.934615 -0.647178 -134 1.330000 -0.927995 -0.676741 -135 1.340000 -0.921082 -0.705840 -136 1.350000 -0.913880 -0.734455 -137 1.360000 -0.906394 -0.762567 -138 1.370000 -0.898630 -0.790157 -139 1.380000 -0.890593 -0.817204 -140 1.390000 -0.882288 -0.843692 -141 1.400000 -0.873721 -0.869602 -142 1.410000 -0.864898 -0.894915 -143 1.420000 -0.855825 -0.919615 -144 1.430000 -0.846508 -0.943685 -145 1.440000 -0.836953 -0.967108 -146 1.450000 -0.827168 -0.989869 -147 1.460000 -0.817158 -1.011951 -148 1.470000 -0.806931 -1.033339 -149 1.480000 -0.796494 -1.054019 -150 1.490000 -0.785853 -1.073977 -151 1.500000 -0.775017 -1.093199 -152 1.510000 -0.763992 -1.111672 -153 1.520000 -0.752786 -1.129382 -154 1.530000 -0.741407 -1.146319 -155 1.540000 -0.729862 -1.162470 -156 1.550000 -0.718160 -1.177825 -157 1.560000 -0.706308 -1.192372 -158 1.570000 -0.694315 -1.206102 -159 1.580000 -0.682189 -1.219005 -160 1.590000 -0.669938 -1.231073 -161 1.600000 -0.657570 -1.242297 -162 1.610000 -0.645095 -1.252670 -163 1.620000 -0.632520 -1.262184 -164 1.630000 -0.619854 -1.270833 -165 1.640000 -0.607106 -1.278611 -166 1.650000 -0.594285 -1.285513 -167 1.660000 -0.581399 -1.291534 -168 1.670000 -0.568457 -1.296670 -169 1.680000 -0.555468 -1.300917 -170 1.690000 -0.542442 -1.304273 -171 1.700000 -0.529386 -1.306734 -172 1.710000 -0.516310 -1.308300 -173 1.720000 -0.503223 -1.308970 -174 1.730000 -0.490133 -1.308742 -175 1.740000 -0.477051 -1.307617 -176 1.750000 -0.463984 -1.305597 -177 1.760000 -0.450942 -1.302681 -178 1.770000 -0.437933 -1.298873 -179 1.780000 -0.424968 -1.294174 -180 1.790000 -0.412053 -1.288588 -181 1.800000 -0.399199 -1.282120 -182 1.810000 -0.386413 -1.274772 -183 1.820000 -0.373706 -1.266551 -184 1.830000 -0.361085 -1.257462 -185 1.840000 -0.348560 -1.247511 -186 1.850000 -0.336138 -1.236706 -187 1.860000 -0.323828 -1.225052 -188 1.870000 -0.311640 -1.212559 -189 1.880000 -0.299580 -1.199235 -190 1.890000 -0.287658 -1.185089 -191 1.900000 -0.275881 -1.170131 -192 1.910000 -0.264258 -1.154371 -193 1.920000 -0.252796 -1.137820 -194 1.930000 -0.241504 -1.120489 -195 1.940000 -0.230389 -1.102390 -196 1.950000 -0.219459 -1.083535 -197 1.960000 -0.208721 -1.063938 -198 1.970000 -0.198182 -1.043612 -199 1.980000 -0.187851 -1.022570 -200 1.990000 -0.177733 -1.000828 -201 2.000000 -0.167837 -0.978400 -202 2.010000 -0.158168 -0.955301 -203 2.020000 -0.148733 -0.931547 -204 2.030000 -0.139539 -0.907155 -205 2.040000 -0.130592 -0.882142 -206 2.050000 -0.121898 -0.856524 -207 2.060000 -0.113463 -0.830318 -208 2.070000 -0.105293 -0.803544 -209 2.080000 -0.097394 -0.776219 -210 2.090000 -0.089771 -0.748362 -211 2.100000 -0.082429 -0.719992 -212 2.110000 -0.075373 -0.691129 -213 2.120000 -0.068608 -0.661792 -214 2.130000 -0.062138 -0.632001 -215 2.140000 -0.055969 -0.601777 -216 2.150000 -0.050104 -0.571141 -217 2.160000 -0.044548 -0.540114 -218 2.170000 -0.039303 -0.508716 -219 2.180000 -0.034374 -0.476970 -220 2.190000 -0.029765 -0.444896 -221 2.200000 -0.025478 -0.412518 -222 2.210000 -0.021515 -0.379857 -223 2.220000 -0.017881 -0.346936 -224 2.230000 -0.014577 -0.313777 -225 2.240000 -0.011606 -0.280403 -226 2.250000 -0.008970 -0.246837 -227 2.260000 -0.006670 -0.213101 -228 2.270000 -0.004709 -0.179220 -229 2.280000 -0.003086 -0.145216 -230 2.290000 -0.001805 -0.111112 -231 2.300000 -0.000864 -0.076932 -232 2.310000 -0.000266 -0.042699 -233 2.320000 -0.000010 -0.008437 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.3 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999917 -0.022010 -115 1.140000 -0.999551 -0.051196 -116 1.150000 -0.998893 -0.080352 -117 1.160000 -0.997944 -0.109461 -118 1.170000 -0.996704 -0.138506 -119 1.180000 -0.995174 -0.167470 -120 1.190000 -0.993355 -0.196337 -121 1.200000 -0.991248 -0.225088 -122 1.210000 -0.988854 -0.253709 -123 1.220000 -0.986174 -0.282181 -124 1.230000 -0.983211 -0.310488 -125 1.240000 -0.979965 -0.338614 -126 1.250000 -0.976439 -0.366543 -127 1.260000 -0.972635 -0.394257 -128 1.270000 -0.968555 -0.421741 -129 1.280000 -0.964201 -0.448979 -130 1.290000 -0.959576 -0.475955 -131 1.300000 -0.954683 -0.502652 -132 1.310000 -0.949524 -0.529056 -133 1.320000 -0.944103 -0.555152 -134 1.330000 -0.938422 -0.580923 -135 1.340000 -0.932485 -0.606354 -136 1.350000 -0.926296 -0.631432 -137 1.360000 -0.919858 -0.656141 -138 1.370000 -0.913175 -0.680467 -139 1.380000 -0.906250 -0.704395 -140 1.390000 -0.899088 -0.727912 -141 1.400000 -0.891693 -0.751004 -142 1.410000 -0.884069 -0.773657 -143 1.420000 -0.876221 -0.795859 -144 1.430000 -0.868154 -0.817596 -145 1.440000 -0.859871 -0.838855 -146 1.450000 -0.851378 -0.859625 -147 1.460000 -0.842680 -0.879892 -148 1.470000 -0.833782 -0.899646 -149 1.480000 -0.824689 -0.918874 -150 1.490000 -0.815407 -0.937566 -151 1.500000 -0.805940 -0.955710 -152 1.510000 -0.796294 -0.973296 -153 1.520000 -0.786476 -0.990314 -154 1.530000 -0.776490 -1.006753 -155 1.540000 -0.766343 -1.022605 -156 1.550000 -0.756040 -1.037859 -157 1.560000 -0.745587 -1.052507 -158 1.570000 -0.734992 -1.066541 -159 1.580000 -0.724259 -1.079952 -160 1.590000 -0.713395 -1.092732 -161 1.600000 -0.702406 -1.104874 -162 1.610000 -0.691299 -1.116371 -163 1.620000 -0.680081 -1.127215 -164 1.630000 -0.668757 -1.137402 -165 1.640000 -0.657335 -1.146924 -166 1.650000 -0.645821 -1.155777 -167 1.660000 -0.634222 -1.163955 -168 1.670000 -0.622544 -1.171452 -169 1.680000 -0.610795 -1.178266 -170 1.690000 -0.598981 -1.184392 -171 1.700000 -0.587109 -1.189826 -172 1.710000 -0.575187 -1.194565 -173 1.720000 -0.563220 -1.198607 -174 1.730000 -0.551217 -1.201949 -175 1.740000 -0.539184 -1.204589 -176 1.750000 -0.527128 -1.206525 -177 1.760000 -0.515056 -1.207757 -178 1.770000 -0.502975 -1.208283 -179 1.780000 -0.490892 -1.208104 -180 1.790000 -0.478815 -1.207220 -181 1.800000 -0.466750 -1.205630 -182 1.810000 -0.454705 -1.203337 -183 1.820000 -0.442686 -1.200340 -184 1.830000 -0.430700 -1.196643 -185 1.840000 -0.418755 -1.192247 -186 1.850000 -0.406858 -1.187155 -187 1.860000 -0.395015 -1.181369 -188 1.870000 -0.383233 -1.174893 -189 1.880000 -0.371519 -1.167732 -190 1.890000 -0.359880 -1.159888 -191 1.900000 -0.348324 -1.151367 -192 1.910000 -0.336855 -1.142174 -193 1.920000 -0.325482 -1.132314 -194 1.930000 -0.314211 -1.121793 -195 1.940000 -0.303049 -1.110616 -196 1.950000 -0.292001 -1.098791 -197 1.960000 -0.281075 -1.086324 -198 1.970000 -0.270277 -1.073223 -199 1.980000 -0.259613 -1.059495 -200 1.990000 -0.249089 -1.045148 -201 2.000000 -0.238712 -1.030191 -202 2.010000 -0.228487 -1.014633 -203 2.020000 -0.218421 -0.998482 -204 2.030000 -0.208519 -0.981748 -205 2.040000 -0.198788 -0.964440 -206 2.050000 -0.189232 -0.946569 -207 2.060000 -0.179858 -0.928146 -208 2.070000 -0.170671 -0.909180 -209 2.080000 -0.161677 -0.889684 -210 2.090000 -0.152879 -0.869668 -211 2.100000 -0.144285 -0.849144 -212 2.110000 -0.135898 -0.828125 -213 2.120000 -0.127724 -0.806621 -214 2.130000 -0.119767 -0.784647 -215 2.140000 -0.112033 -0.762214 -216 2.150000 -0.104524 -0.739337 -217 2.160000 -0.097247 -0.716027 -218 2.170000 -0.090205 -0.692300 -219 2.180000 -0.083403 -0.668168 -220 2.190000 -0.076843 -0.643646 -221 2.200000 -0.070531 -0.618748 -222 2.210000 -0.064469 -0.593489 -223 2.220000 -0.058662 -0.567883 -224 2.230000 -0.053113 -0.541946 -225 2.240000 -0.047824 -0.515692 -226 2.250000 -0.042800 -0.489137 -227 2.260000 -0.038043 -0.462296 -228 2.270000 -0.033555 -0.435185 -229 2.280000 -0.029340 -0.407820 -230 2.290000 -0.025399 -0.380217 -231 2.300000 -0.021736 -0.352392 -232 2.310000 -0.018352 -0.324362 -233 2.320000 -0.015250 -0.296141 -234 2.330000 -0.012430 -0.267748 -235 2.340000 -0.009895 -0.239199 -236 2.350000 -0.007647 -0.210510 -237 2.360000 -0.005685 -0.181697 -238 2.370000 -0.004013 -0.152779 -239 2.380000 -0.002630 -0.123772 -240 2.390000 -0.001538 -0.094692 -241 2.400000 -0.000736 -0.065557 -242 2.410000 -0.000227 -0.036384 -243 2.420000 -0.000009 -0.007189 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.4 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999928 -0.018978 -115 1.140000 -0.999613 -0.044145 -116 1.150000 -0.999046 -0.069290 -117 1.160000 -0.998227 -0.094400 -118 1.170000 -0.997158 -0.119462 -119 1.180000 -0.995838 -0.144464 -120 1.190000 -0.994269 -0.169394 -121 1.200000 -0.992451 -0.194238 -122 1.210000 -0.990384 -0.218985 -123 1.220000 -0.988071 -0.243621 -124 1.230000 -0.985512 -0.268134 -125 1.240000 -0.982709 -0.292513 -126 1.250000 -0.979663 -0.316744 -127 1.260000 -0.976375 -0.340816 -128 1.270000 -0.972847 -0.364716 -129 1.280000 -0.969081 -0.388432 -130 1.290000 -0.965079 -0.411953 -131 1.300000 -0.960843 -0.435266 -132 1.310000 -0.956374 -0.458361 -133 1.320000 -0.951676 -0.481224 -134 1.330000 -0.946751 -0.503845 -135 1.340000 -0.941600 -0.526213 -136 1.350000 -0.936227 -0.548315 -137 1.360000 -0.930635 -0.570142 -138 1.370000 -0.924825 -0.591681 -139 1.380000 -0.918802 -0.612922 -140 1.390000 -0.912568 -0.633855 -141 1.400000 -0.906126 -0.654469 -142 1.410000 -0.899480 -0.674753 -143 1.420000 -0.892632 -0.694697 -144 1.430000 -0.885587 -0.714291 -145 1.440000 -0.878347 -0.733526 -146 1.450000 -0.870918 -0.752392 -147 1.460000 -0.863301 -0.770878 -148 1.470000 -0.855501 -0.788977 -149 1.480000 -0.847523 -0.806678 -150 1.490000 -0.839369 -0.823973 -151 1.500000 -0.831045 -0.840853 -152 1.510000 -0.822553 -0.857310 -153 1.520000 -0.813900 -0.873335 -154 1.530000 -0.805088 -0.888920 -155 1.540000 -0.796123 -0.904058 -156 1.550000 -0.787009 -0.918740 -157 1.560000 -0.777750 -0.932960 -158 1.570000 -0.768351 -0.946710 -159 1.580000 -0.758817 -0.959983 -160 1.590000 -0.749153 -0.972773 -161 1.600000 -0.739363 -0.985073 -162 1.610000 -0.729453 -0.996878 -163 1.620000 -0.719427 -1.008180 -164 1.630000 -0.709291 -1.018974 -165 1.640000 -0.699050 -1.029256 -166 1.650000 -0.688708 -1.039019 -167 1.660000 -0.678271 -1.048259 -168 1.670000 -0.667744 -1.056971 -169 1.680000 -0.657133 -1.065151 -170 1.690000 -0.646443 -1.072795 -171 1.700000 -0.635679 -1.079898 -172 1.710000 -0.624847 -1.086458 -173 1.720000 -0.613952 -1.092471 -174 1.730000 -0.602999 -1.097933 -175 1.740000 -0.591995 -1.102843 -176 1.750000 -0.580944 -1.107197 -177 1.760000 -0.569853 -1.110994 -178 1.770000 -0.558726 -1.114231 -179 1.780000 -0.547570 -1.116908 -180 1.790000 -0.536390 -1.119022 -181 1.800000 -0.525192 -1.120572 -182 1.810000 -0.513981 -1.121559 -183 1.820000 -0.502762 -1.121980 -184 1.830000 -0.491543 -1.121837 -185 1.840000 -0.480328 -1.121129 -186 1.850000 -0.469122 -1.119856 -187 1.860000 -0.457932 -1.118019 -188 1.870000 -0.446764 -1.115620 -189 1.880000 -0.435622 -1.112658 -190 1.890000 -0.424512 -1.109137 -191 1.900000 -0.413441 -1.105056 -192 1.910000 -0.402413 -1.100420 -193 1.920000 -0.391434 -1.095229 -194 1.930000 -0.380510 -1.089487 -195 1.940000 -0.369646 -1.083196 -196 1.950000 -0.358848 -1.076360 -197 1.960000 -0.348121 -1.068982 -198 1.970000 -0.337470 -1.061066 -199 1.980000 -0.326902 -1.052615 -200 1.990000 -0.316420 -1.043634 -201 2.000000 -0.306031 -1.034128 -202 2.010000 -0.295739 -1.024101 -203 2.020000 -0.285550 -1.013559 -204 2.030000 -0.275470 -1.002506 -205 2.040000 -0.265502 -0.990948 -206 2.050000 -0.255652 -0.978892 -207 2.060000 -0.245926 -0.966342 -208 2.070000 -0.236327 -0.953306 -209 2.080000 -0.226861 -0.939790 -210 2.090000 -0.217533 -0.925800 -211 2.100000 -0.208347 -0.911345 -212 2.110000 -0.199307 -0.896430 -213 2.120000 -0.190420 -0.881064 -214 2.130000 -0.181688 -0.865255 -215 2.140000 -0.173116 -0.849010 -216 2.150000 -0.164709 -0.832337 -217 2.160000 -0.156471 -0.815245 -218 2.170000 -0.148405 -0.797743 -219 2.180000 -0.140517 -0.779839 -220 2.190000 -0.132810 -0.761542 -221 2.200000 -0.125288 -0.742862 -222 2.210000 -0.117954 -0.723808 -223 2.220000 -0.110813 -0.704390 -224 2.230000 -0.103867 -0.684616 -225 2.240000 -0.097121 -0.664498 -226 2.250000 -0.090578 -0.644046 -227 2.260000 -0.084242 -0.623269 -228 2.270000 -0.078114 -0.602178 -229 2.280000 -0.072199 -0.580784 -230 2.290000 -0.066499 -0.559098 -231 2.300000 -0.061018 -0.537130 -232 2.310000 -0.055758 -0.514892 -233 2.320000 -0.050721 -0.492394 -234 2.330000 -0.045911 -0.469648 -235 2.340000 -0.041329 -0.446666 -236 2.350000 -0.036978 -0.423459 -237 2.360000 -0.032860 -0.400039 -238 2.370000 -0.028978 -0.376418 -239 2.380000 -0.025333 -0.352606 -240 2.390000 -0.021926 -0.328618 -241 2.400000 -0.018761 -0.304464 -242 2.410000 -0.015838 -0.280156 -243 2.420000 -0.013158 -0.255707 -244 2.430000 -0.010724 -0.231130 -245 2.440000 -0.008536 -0.206436 -246 2.450000 -0.006596 -0.181639 -247 2.460000 -0.004903 -0.156750 -248 2.470000 -0.003461 -0.131782 -249 2.480000 -0.002268 -0.106747 -250 2.490000 -0.001326 -0.081659 -251 2.500000 -0.000635 -0.056530 -252 2.510000 -0.000195 -0.031372 -253 2.520000 -0.000008 -0.006199 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.5 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999938 -0.016532 -115 1.140000 -0.999663 -0.038456 -116 1.150000 -0.999169 -0.060364 -117 1.160000 -0.998456 -0.082245 -118 1.170000 -0.997524 -0.104090 -119 1.180000 -0.996374 -0.125890 -120 1.190000 -0.995006 -0.147634 -121 1.200000 -0.993421 -0.169313 -122 1.210000 -0.991620 -0.190918 -123 1.220000 -0.989603 -0.212440 -124 1.230000 -0.987372 -0.233868 -125 1.240000 -0.984926 -0.255194 -126 1.250000 -0.982268 -0.276407 -127 1.260000 -0.979399 -0.297500 -128 1.270000 -0.976319 -0.318462 -129 1.280000 -0.973030 -0.339284 -130 1.290000 -0.969533 -0.359958 -131 1.300000 -0.965831 -0.380473 -132 1.310000 -0.961925 -0.400822 -133 1.320000 -0.957815 -0.420995 -134 1.330000 -0.953505 -0.440983 -135 1.340000 -0.948996 -0.460778 -136 1.350000 -0.944290 -0.480371 -137 1.360000 -0.939390 -0.499753 -138 1.370000 -0.934296 -0.518915 -139 1.380000 -0.929012 -0.537851 -140 1.390000 -0.923540 -0.556550 -141 1.400000 -0.917882 -0.575005 -142 1.410000 -0.912041 -0.593208 -143 1.420000 -0.906019 -0.611151 -144 1.430000 -0.899818 -0.628825 -145 1.440000 -0.893443 -0.646224 -146 1.450000 -0.886895 -0.663339 -147 1.460000 -0.880177 -0.680164 -148 1.470000 -0.873293 -0.696690 -149 1.480000 -0.866244 -0.712910 -150 1.490000 -0.859035 -0.728818 -151 1.500000 -0.851669 -0.744406 -152 1.510000 -0.844148 -0.759668 -153 1.520000 -0.836477 -0.774596 -154 1.530000 -0.828658 -0.789184 -155 1.540000 -0.820694 -0.803427 -156 1.550000 -0.812590 -0.817317 -157 1.560000 -0.804349 -0.830848 -158 1.570000 -0.795975 -0.844015 -159 1.580000 -0.787470 -0.856812 -160 1.590000 -0.778840 -0.869233 -161 1.600000 -0.770087 -0.881273 -162 1.610000 -0.761215 -0.892926 -163 1.620000 -0.752229 -0.904188 -164 1.630000 -0.743133 -0.915053 -165 1.640000 -0.733930 -0.925516 -166 1.650000 -0.724624 -0.935574 -167 1.660000 -0.715220 -0.945221 -168 1.670000 -0.705721 -0.954454 -169 1.680000 -0.696132 -0.963267 -170 1.690000 -0.686457 -0.971659 -171 1.700000 -0.676700 -0.979624 -172 1.710000 -0.666866 -0.987160 -173 1.720000 -0.656958 -0.994262 -174 1.730000 -0.646982 -1.000929 -175 1.740000 -0.636941 -1.007156 -176 1.750000 -0.626841 -1.012942 -177 1.760000 -0.616684 -1.018283 -178 1.770000 -0.606476 -1.023177 -179 1.780000 -0.596222 -1.027623 -180 1.790000 -0.585925 -1.031618 -181 1.800000 -0.575591 -1.035161 -182 1.810000 -0.565224 -1.038249 -183 1.820000 -0.554828 -1.040883 -184 1.830000 -0.544408 -1.043059 -185 1.840000 -0.533968 -1.044778 -186 1.850000 -0.523514 -1.046039 -187 1.860000 -0.513049 -1.046841 -188 1.870000 -0.502578 -1.047184 -189 1.880000 -0.492107 -1.047067 -190 1.890000 -0.481638 -1.046491 -191 1.900000 -0.471178 -1.045456 -192 1.910000 -0.460731 -1.043963 -193 1.920000 -0.450301 -1.042011 -194 1.930000 -0.439892 -1.039603 -195 1.940000 -0.429510 -1.036739 -196 1.950000 -0.419159 -1.033419 -197 1.960000 -0.408843 -1.029647 -198 1.970000 -0.398567 -1.025423 -199 1.980000 -0.388336 -1.020749 -200 1.990000 -0.378154 -1.015627 -201 2.000000 -0.368025 -1.010060 -202 2.010000 -0.357954 -1.004050 -203 2.020000 -0.347946 -0.997599 -204 2.030000 -0.338004 -0.990711 -205 2.040000 -0.328133 -0.983389 -206 2.050000 -0.318337 -0.975635 -207 2.060000 -0.308622 -0.967453 -208 2.070000 -0.298990 -0.958846 -209 2.080000 -0.289446 -0.949819 -210 2.090000 -0.279995 -0.940376 -211 2.100000 -0.270640 -0.930520 -212 2.110000 -0.261386 -0.920255 -213 2.120000 -0.252236 -0.909588 -214 2.130000 -0.243195 -0.898521 -215 2.140000 -0.234267 -0.887060 -216 2.150000 -0.225455 -0.875210 -217 2.160000 -0.216764 -0.862976 -218 2.170000 -0.208197 -0.850363 -219 2.180000 -0.199758 -0.837378 -220 2.190000 -0.191451 -0.824025 -221 2.200000 -0.183279 -0.810311 -222 2.210000 -0.175246 -0.796241 -223 2.220000 -0.167355 -0.781822 -224 2.230000 -0.159610 -0.767060 -225 2.240000 -0.152015 -0.751962 -226 2.250000 -0.144572 -0.736534 -227 2.260000 -0.137285 -0.720783 -228 2.270000 -0.130158 -0.704715 -229 2.280000 -0.123192 -0.688339 -230 2.290000 -0.116392 -0.671661 -231 2.300000 -0.109760 -0.654688 -232 2.310000 -0.103299 -0.637427 -233 2.320000 -0.097012 -0.619888 -234 2.330000 -0.090902 -0.602076 -235 2.340000 -0.084972 -0.584000 -236 2.350000 -0.079223 -0.565668 -237 2.360000 -0.073659 -0.547088 -238 2.370000 -0.068282 -0.528268 -239 2.380000 -0.063095 -0.509216 -240 2.390000 -0.058099 -0.489941 -241 2.400000 -0.053296 -0.470451 -242 2.410000 -0.048690 -0.450755 -243 2.420000 -0.044282 -0.430861 -244 2.430000 -0.040074 -0.410778 -245 2.440000 -0.036067 -0.390515 -246 2.450000 -0.032264 -0.370080 -247 2.460000 -0.028666 -0.349483 -248 2.470000 -0.025275 -0.328733 -249 2.480000 -0.022092 -0.307839 -250 2.490000 -0.019118 -0.286809 -251 2.500000 -0.016356 -0.265654 -252 2.510000 -0.013806 -0.244382 -253 2.520000 -0.011469 -0.223004 -254 2.530000 -0.009346 -0.201527 -255 2.540000 -0.007439 -0.179962 -256 2.550000 -0.005747 -0.158318 -257 2.560000 -0.004272 -0.136604 -258 2.570000 -0.003015 -0.114831 -259 2.580000 -0.001976 -0.093007 -260 2.590000 -0.001155 -0.071142 -261 2.600000 -0.000553 -0.049247 -262 2.610000 -0.000170 -0.027329 -263 2.620000 -0.000007 -0.005400 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.6 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999945 -0.014530 -115 1.140000 -0.999704 -0.033800 -116 1.150000 -0.999269 -0.053058 -117 1.160000 -0.998642 -0.072295 -118 1.170000 -0.997823 -0.091504 -119 1.180000 -0.996813 -0.110678 -120 1.190000 -0.995610 -0.129809 -121 1.200000 -0.994217 -0.148890 -122 1.210000 -0.992632 -0.167914 -123 1.220000 -0.990858 -0.186872 -124 1.230000 -0.988895 -0.205759 -125 1.240000 -0.986744 -0.224567 -126 1.250000 -0.984404 -0.243288 -127 1.260000 -0.981878 -0.261915 -128 1.270000 -0.979166 -0.280441 -129 1.280000 -0.976270 -0.298859 -130 1.290000 -0.973189 -0.317162 -131 1.300000 -0.969927 -0.335343 -132 1.310000 -0.966483 -0.353394 -133 1.320000 -0.962859 -0.371309 -134 1.330000 -0.959057 -0.389081 -135 1.340000 -0.955078 -0.406703 -136 1.350000 -0.950924 -0.424169 -137 1.360000 -0.946595 -0.441470 -138 1.370000 -0.942095 -0.458602 -139 1.380000 -0.937424 -0.475556 -140 1.390000 -0.932584 -0.492328 -141 1.400000 -0.927578 -0.508909 -142 1.410000 -0.922407 -0.525294 -143 1.420000 -0.917073 -0.541477 -144 1.430000 -0.911578 -0.557451 -145 1.440000 -0.905925 -0.573211 -146 1.450000 -0.900115 -0.588749 -147 1.460000 -0.894150 -0.604060 -148 1.470000 -0.888034 -0.619138 -149 1.480000 -0.881768 -0.633978 -150 1.490000 -0.875355 -0.648573 -151 1.500000 -0.868798 -0.662918 -152 1.510000 -0.862098 -0.677008 -153 1.520000 -0.855258 -0.690836 -154 1.530000 -0.848282 -0.704399 -155 1.540000 -0.841171 -0.717689 -156 1.550000 -0.833929 -0.730703 -157 1.560000 -0.826558 -0.743436 -158 1.570000 -0.819061 -0.755882 -159 1.580000 -0.811442 -0.768036 -160 1.590000 -0.803702 -0.779894 -161 1.600000 -0.795845 -0.791452 -162 1.610000 -0.787874 -0.802704 -163 1.620000 -0.779792 -0.813647 -164 1.630000 -0.771602 -0.824276 -165 1.640000 -0.763307 -0.834588 -166 1.650000 -0.754911 -0.844578 -167 1.660000 -0.746417 -0.854242 -168 1.670000 -0.737827 -0.863577 -169 1.680000 -0.729146 -0.872579 -170 1.690000 -0.720377 -0.881244 -171 1.700000 -0.711522 -0.889570 -172 1.710000 -0.702587 -0.897553 -173 1.720000 -0.693573 -0.905190 -174 1.730000 -0.684484 -0.912478 -175 1.740000 -0.675324 -0.919414 -176 1.750000 -0.666097 -0.925995 -177 1.760000 -0.656805 -0.932220 -178 1.770000 -0.647454 -0.938085 -179 1.780000 -0.638045 -0.943589 -180 1.790000 -0.628583 -0.948729 -181 1.800000 -0.619072 -0.953503 -182 1.810000 -0.609514 -0.957909 -183 1.820000 -0.599915 -0.961947 -184 1.830000 -0.590277 -0.965613 -185 1.840000 -0.580604 -0.968907 -186 1.850000 -0.570900 -0.971828 -187 1.860000 -0.561168 -0.974373 -188 1.870000 -0.551413 -0.976544 -189 1.880000 -0.541639 -0.978338 -190 1.890000 -0.531848 -0.979754 -191 1.900000 -0.522045 -0.980793 -192 1.910000 -0.512233 -0.981454 -193 1.920000 -0.502417 -0.981736 -194 1.930000 -0.492600 -0.981640 -195 1.940000 -0.482786 -0.981166 -196 1.950000 -0.472978 -0.980313 -197 1.960000 -0.463181 -0.979082 -198 1.970000 -0.453397 -0.977474 -199 1.980000 -0.443632 -0.975489 -200 1.990000 -0.433889 -0.973128 -201 2.000000 -0.424171 -0.970392 -202 2.010000 -0.414482 -0.967282 -203 2.020000 -0.404827 -0.963798 -204 2.030000 -0.395208 -0.959944 -205 2.040000 -0.385629 -0.955719 -206 2.050000 -0.376094 -0.951125 -207 2.060000 -0.366608 -0.946165 -208 2.070000 -0.357172 -0.940841 -209 2.080000 -0.347792 -0.935153 -210 2.090000 -0.338471 -0.929105 -211 2.100000 -0.329211 -0.922699 -212 2.110000 -0.320018 -0.915937 -213 2.120000 -0.310894 -0.908822 -214 2.130000 -0.301842 -0.901357 -215 2.140000 -0.292868 -0.893544 -216 2.150000 -0.283973 -0.885387 -217 2.160000 -0.275161 -0.876888 -218 2.170000 -0.266436 -0.868051 -219 2.180000 -0.257801 -0.858880 -220 2.190000 -0.249260 -0.849377 -221 2.200000 -0.240815 -0.839548 -222 2.210000 -0.232470 -0.829394 -223 2.220000 -0.224228 -0.818921 -224 2.230000 -0.216092 -0.808132 -225 2.240000 -0.208066 -0.797031 -226 2.250000 -0.200153 -0.785623 -227 2.260000 -0.192355 -0.773912 -228 2.270000 -0.184676 -0.761903 -229 2.280000 -0.177118 -0.749600 -230 2.290000 -0.169684 -0.737009 -231 2.300000 -0.162379 -0.724133 -232 2.310000 -0.155203 -0.710977 -233 2.320000 -0.148160 -0.697548 -234 2.330000 -0.141253 -0.683850 -235 2.340000 -0.134484 -0.669888 -236 2.350000 -0.127856 -0.655668 -237 2.360000 -0.121371 -0.641196 -238 2.370000 -0.115033 -0.626476 -239 2.380000 -0.108843 -0.611514 -240 2.390000 -0.102803 -0.596317 -241 2.400000 -0.096917 -0.580890 -242 2.410000 -0.091186 -0.565239 -243 2.420000 -0.085613 -0.549370 -244 2.430000 -0.080199 -0.533289 -245 2.440000 -0.074948 -0.517002 -246 2.450000 -0.069860 -0.500517 -247 2.460000 -0.064938 -0.483838 -248 2.470000 -0.060184 -0.466973 -249 2.480000 -0.055599 -0.449928 -250 2.490000 -0.051186 -0.432709 -251 2.500000 -0.046946 -0.415323 -252 2.510000 -0.042880 -0.397778 -253 2.520000 -0.038991 -0.380079 -254 2.530000 -0.035279 -0.362233 -255 2.540000 -0.031746 -0.344248 -256 2.550000 -0.028394 -0.326130 -257 2.560000 -0.025224 -0.307887 -258 2.570000 -0.022237 -0.289525 -259 2.580000 -0.019434 -0.271051 -260 2.590000 -0.016816 -0.252472 -261 2.600000 -0.014385 -0.233797 -262 2.610000 -0.012141 -0.215031 -263 2.620000 -0.010085 -0.196182 -264 2.630000 -0.008217 -0.177258 -265 2.640000 -0.006540 -0.158265 -266 2.650000 -0.005052 -0.139211 -267 2.660000 -0.003756 -0.120104 -268 2.670000 -0.002650 -0.100950 -269 2.680000 -0.001737 -0.081757 -270 2.690000 -0.001015 -0.062533 -271 2.700000 -0.000486 -0.043285 -272 2.710000 -0.000150 -0.024020 -273 2.720000 -0.000006 -0.004746 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.7 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999951 -0.012871 -115 1.140000 -0.999737 -0.029942 -116 1.150000 -0.999353 -0.047002 -117 1.160000 -0.998797 -0.064046 -118 1.170000 -0.998072 -0.081069 -119 1.180000 -0.997176 -0.098064 -120 1.190000 -0.996111 -0.115025 -121 1.200000 -0.994876 -0.131947 -122 1.210000 -0.993472 -0.148824 -123 1.220000 -0.991899 -0.165650 -124 1.230000 -0.990159 -0.182419 -125 1.240000 -0.988251 -0.199127 -126 1.250000 -0.986177 -0.215766 -127 1.260000 -0.983936 -0.232332 -128 1.270000 -0.981530 -0.248818 -129 1.280000 -0.978960 -0.265219 -130 1.290000 -0.976226 -0.281530 -131 1.300000 -0.973330 -0.297744 -132 1.310000 -0.970272 -0.313857 -133 1.320000 -0.967053 -0.329863 -134 1.330000 -0.963675 -0.345756 -135 1.340000 -0.960138 -0.361531 -136 1.350000 -0.956445 -0.377182 -137 1.360000 -0.952595 -0.392705 -138 1.370000 -0.948591 -0.408094 -139 1.380000 -0.944434 -0.423343 -140 1.390000 -0.940125 -0.438448 -141 1.400000 -0.935665 -0.453403 -142 1.410000 -0.931057 -0.468203 -143 1.420000 -0.926302 -0.482843 -144 1.430000 -0.921401 -0.497318 -145 1.440000 -0.916356 -0.511624 -146 1.450000 -0.911169 -0.525754 -147 1.460000 -0.905841 -0.539706 -148 1.470000 -0.900375 -0.553472 -149 1.480000 -0.894773 -0.567050 -150 1.490000 -0.889035 -0.580435 -151 1.500000 -0.883165 -0.593621 -152 1.510000 -0.877163 -0.606604 -153 1.520000 -0.871033 -0.619380 -154 1.530000 -0.864776 -0.631945 -155 1.540000 -0.858395 -0.644294 -156 1.550000 -0.851891 -0.656422 -157 1.560000 -0.845267 -0.668327 -158 1.570000 -0.838526 -0.680003 -159 1.580000 -0.831668 -0.691448 -160 1.590000 -0.824697 -0.702656 -161 1.600000 -0.817616 -0.713624 -162 1.610000 -0.810426 -0.724348 -163 1.620000 -0.803130 -0.734825 -164 1.630000 -0.795730 -0.745051 -165 1.640000 -0.788229 -0.755023 -166 1.650000 -0.780630 -0.764737 -167 1.660000 -0.772936 -0.774189 -168 1.670000 -0.765148 -0.783378 -169 1.680000 -0.757269 -0.792298 -170 1.690000 -0.749302 -0.800948 -171 1.700000 -0.741251 -0.809325 -172 1.710000 -0.733117 -0.817425 -173 1.720000 -0.724903 -0.825246 -174 1.730000 -0.716613 -0.832786 -175 1.740000 -0.708249 -0.840041 -176 1.750000 -0.699813 -0.847009 -177 1.760000 -0.691309 -0.853687 -178 1.770000 -0.682740 -0.860075 -179 1.780000 -0.674109 -0.866168 -180 1.790000 -0.665418 -0.871966 -181 1.800000 -0.656670 -0.877466 -182 1.810000 -0.647870 -0.882666 -183 1.820000 -0.639018 -0.887565 -184 1.830000 -0.630119 -0.892161 -185 1.840000 -0.621176 -0.896452 -186 1.850000 -0.612191 -0.900437 -187 1.860000 -0.603168 -0.904114 -188 1.870000 -0.594110 -0.907483 -189 1.880000 -0.585020 -0.910542 -190 1.890000 -0.575900 -0.913290 -191 1.900000 -0.566755 -0.915726 -192 1.910000 -0.557587 -0.917849 -193 1.920000 -0.548399 -0.919659 -194 1.930000 -0.539195 -0.921155 -195 1.940000 -0.529977 -0.922336 -196 1.950000 -0.520749 -0.923202 -197 1.960000 -0.511514 -0.923753 -198 1.970000 -0.502275 -0.923988 -199 1.980000 -0.493035 -0.923908 -200 1.990000 -0.483798 -0.923513 -201 2.000000 -0.474566 -0.922802 -202 2.010000 -0.465343 -0.921776 -203 2.020000 -0.456132 -0.920435 -204 2.030000 -0.446935 -0.918779 -205 2.040000 -0.437757 -0.916810 -206 2.050000 -0.428600 -0.914528 -207 2.060000 -0.419467 -0.911934 -208 2.070000 -0.410362 -0.909028 -209 2.080000 -0.401288 -0.905812 -210 2.090000 -0.392247 -0.902286 -211 2.100000 -0.383243 -0.898453 -212 2.110000 -0.374279 -0.894312 -213 2.120000 -0.365358 -0.889866 -214 2.130000 -0.356483 -0.885116 -215 2.140000 -0.347657 -0.880064 -216 2.150000 -0.338883 -0.874712 -217 2.160000 -0.330163 -0.869060 -218 2.170000 -0.321502 -0.863112 -219 2.180000 -0.312902 -0.856869 -220 2.190000 -0.304366 -0.850334 -221 2.200000 -0.295896 -0.843508 -222 2.210000 -0.287497 -0.836394 -223 2.220000 -0.279170 -0.828994 -224 2.230000 -0.270918 -0.821312 -225 2.240000 -0.262744 -0.813348 -226 2.250000 -0.254652 -0.805108 -227 2.260000 -0.246643 -0.796592 -228 2.270000 -0.238721 -0.787804 -229 2.280000 -0.230888 -0.778747 -230 2.290000 -0.223147 -0.769424 -231 2.300000 -0.215500 -0.759838 -232 2.310000 -0.207951 -0.749993 -233 2.320000 -0.200501 -0.739892 -234 2.330000 -0.193154 -0.729538 -235 2.340000 -0.185911 -0.718935 -236 2.350000 -0.178776 -0.708087 -237 2.360000 -0.171750 -0.696996 -238 2.370000 -0.164837 -0.685668 -239 2.380000 -0.158038 -0.674105 -240 2.390000 -0.151356 -0.662313 -241 2.400000 -0.144792 -0.650294 -242 2.410000 -0.138350 -0.638053 -243 2.420000 -0.132032 -0.625594 -244 2.430000 -0.125839 -0.612921 -245 2.440000 -0.119774 -0.600039 -246 2.450000 -0.113839 -0.586953 -247 2.460000 -0.108036 -0.573665 -248 2.470000 -0.102366 -0.560182 -249 2.480000 -0.096833 -0.546508 -250 2.490000 -0.091437 -0.532647 -251 2.500000 -0.086181 -0.518604 -252 2.510000 -0.081065 -0.504384 -253 2.520000 -0.076093 -0.489991 -254 2.530000 -0.071266 -0.475432 -255 2.540000 -0.066585 -0.460710 -256 2.550000 -0.062052 -0.445831 -257 2.560000 -0.057669 -0.430799 -258 2.570000 -0.053437 -0.415620 -259 2.580000 -0.049357 -0.400300 -260 2.590000 -0.045431 -0.384842 -261 2.600000 -0.041661 -0.369254 -262 2.610000 -0.038047 -0.353539 -263 2.620000 -0.034591 -0.337703 -264 2.630000 -0.031293 -0.321752 -265 2.640000 -0.028156 -0.305692 -266 2.650000 -0.025180 -0.289526 -267 2.660000 -0.022366 -0.273262 -268 2.670000 -0.019715 -0.256905 -269 2.680000 -0.017228 -0.240460 -270 2.690000 -0.014906 -0.223933 -271 2.700000 -0.012749 -0.207329 -272 2.710000 -0.010759 -0.190654 -273 2.720000 -0.008937 -0.173915 -274 2.730000 -0.007281 -0.157116 -275 2.740000 -0.005794 -0.140263 -276 2.750000 -0.004476 -0.123363 -277 2.760000 -0.003327 -0.106420 -278 2.770000 -0.002348 -0.089441 -279 2.780000 -0.001539 -0.072431 -280 2.790000 -0.000899 -0.055397 -281 2.800000 -0.000431 -0.038344 -282 2.810000 -0.000133 -0.021278 -283 2.820000 -0.000005 -0.004204 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.8 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999957 -0.011481 -115 1.140000 -0.999766 -0.026708 -116 1.150000 -0.999423 -0.041927 -117 1.160000 -0.998927 -0.057133 -118 1.170000 -0.998280 -0.072321 -119 1.180000 -0.997481 -0.087488 -120 1.190000 -0.996530 -0.102628 -121 1.200000 -0.995428 -0.117737 -122 1.210000 -0.994176 -0.132810 -123 1.220000 -0.992772 -0.147842 -124 1.230000 -0.991219 -0.162830 -125 1.240000 -0.989516 -0.177768 -126 1.250000 -0.987664 -0.192651 -127 1.260000 -0.985663 -0.207476 -128 1.270000 -0.983515 -0.222238 -129 1.280000 -0.981219 -0.236932 -130 1.290000 -0.978776 -0.251554 -131 1.300000 -0.976188 -0.266099 -132 1.310000 -0.973454 -0.280564 -133 1.320000 -0.970577 -0.294942 -134 1.330000 -0.967556 -0.309231 -135 1.340000 -0.964393 -0.323426 -136 1.350000 -0.961088 -0.337522 -137 1.360000 -0.957642 -0.351516 -138 1.370000 -0.954058 -0.365402 -139 1.380000 -0.950335 -0.379177 -140 1.390000 -0.946475 -0.392837 -141 1.400000 -0.942478 -0.406376 -142 1.410000 -0.938347 -0.419793 -143 1.420000 -0.934083 -0.433081 -144 1.430000 -0.929686 -0.446237 -145 1.440000 -0.925159 -0.459257 -146 1.450000 -0.920502 -0.472138 -147 1.460000 -0.915716 -0.484875 -148 1.470000 -0.910805 -0.497464 -149 1.480000 -0.905768 -0.509901 -150 1.490000 -0.900607 -0.522183 -151 1.500000 -0.895325 -0.534306 -152 1.510000 -0.889922 -0.546266 -153 1.520000 -0.884400 -0.558060 -154 1.530000 -0.878761 -0.569684 -155 1.540000 -0.873007 -0.581134 -156 1.550000 -0.867139 -0.592408 -157 1.560000 -0.861159 -0.603501 -158 1.570000 -0.855069 -0.614410 -159 1.580000 -0.848872 -0.625132 -160 1.590000 -0.842567 -0.635663 -161 1.600000 -0.836159 -0.646001 -162 1.610000 -0.829648 -0.656142 -163 1.620000 -0.823037 -0.666083 -164 1.630000 -0.816327 -0.675822 -165 1.640000 -0.809521 -0.685354 -166 1.650000 -0.802621 -0.694678 -167 1.660000 -0.795628 -0.703790 -168 1.670000 -0.788546 -0.712688 -169 1.680000 -0.781375 -0.721368 -170 1.690000 -0.774119 -0.729829 -171 1.700000 -0.766779 -0.738068 -172 1.710000 -0.759358 -0.746081 -173 1.720000 -0.751858 -0.753868 -174 1.730000 -0.744282 -0.761425 -175 1.740000 -0.736631 -0.768750 -176 1.750000 -0.728908 -0.775840 -177 1.760000 -0.721115 -0.782695 -178 1.770000 -0.713254 -0.789311 -179 1.780000 -0.705329 -0.795686 -180 1.790000 -0.697341 -0.801819 -181 1.800000 -0.689294 -0.807708 -182 1.810000 -0.681188 -0.813351 -183 1.820000 -0.673027 -0.818746 -184 1.830000 -0.664814 -0.823892 -185 1.840000 -0.656550 -0.828787 -186 1.850000 -0.648239 -0.833429 -187 1.860000 -0.639883 -0.837818 -188 1.870000 -0.631484 -0.841951 -189 1.880000 -0.623045 -0.845828 -190 1.890000 -0.614568 -0.849447 -191 1.900000 -0.606056 -0.852807 -192 1.910000 -0.597513 -0.855908 -193 1.920000 -0.588939 -0.858748 -194 1.930000 -0.580339 -0.861326 -195 1.940000 -0.571714 -0.863642 -196 1.950000 -0.563067 -0.865695 -197 1.960000 -0.554401 -0.867484 -198 1.970000 -0.545718 -0.869009 -199 1.980000 -0.537021 -0.870269 -200 1.990000 -0.528313 -0.871264 -201 2.000000 -0.519597 -0.871994 -202 2.010000 -0.510874 -0.872458 -203 2.020000 -0.502149 -0.872657 -204 2.030000 -0.493422 -0.872589 -205 2.040000 -0.484698 -0.872256 -206 2.050000 -0.475978 -0.871657 -207 2.060000 -0.467265 -0.870792 -208 2.070000 -0.458563 -0.869663 -209 2.080000 -0.449873 -0.868268 -210 2.090000 -0.441198 -0.866609 -211 2.100000 -0.432542 -0.864686 -212 2.110000 -0.423906 -0.862499 -213 2.120000 -0.415293 -0.860050 -214 2.130000 -0.406705 -0.857339 -215 2.140000 -0.398147 -0.854367 -216 2.150000 -0.389619 -0.851134 -217 2.160000 -0.381125 -0.847642 -218 2.170000 -0.372667 -0.843892 -219 2.180000 -0.364248 -0.839885 -220 2.190000 -0.355870 -0.835622 -221 2.200000 -0.347536 -0.831105 -222 2.210000 -0.339249 -0.826334 -223 2.220000 -0.331010 -0.821311 -224 2.230000 -0.322824 -0.816039 -225 2.240000 -0.314691 -0.810518 -226 2.250000 -0.306614 -0.804750 -227 2.260000 -0.298596 -0.798737 -228 2.270000 -0.290640 -0.792480 -229 2.280000 -0.282748 -0.785982 -230 2.290000 -0.274921 -0.779245 -231 2.300000 -0.267163 -0.772270 -232 2.310000 -0.259477 -0.765061 -233 2.320000 -0.251863 -0.757618 -234 2.330000 -0.244325 -0.749944 -235 2.340000 -0.236865 -0.742042 -236 2.350000 -0.229485 -0.733914 -237 2.360000 -0.222187 -0.725562 -238 2.370000 -0.214974 -0.716989 -239 2.380000 -0.207848 -0.708198 -240 2.390000 -0.200811 -0.699191 -241 2.400000 -0.193865 -0.689971 -242 2.410000 -0.187012 -0.680541 -243 2.420000 -0.180255 -0.670904 -244 2.430000 -0.173595 -0.661062 -245 2.440000 -0.167034 -0.651019 -246 2.450000 -0.160575 -0.640778 -247 2.460000 -0.154220 -0.630342 -248 2.470000 -0.147969 -0.619713 -249 2.480000 -0.141826 -0.608896 -250 2.490000 -0.135792 -0.597893 -251 2.500000 -0.129869 -0.586708 -252 2.510000 -0.124058 -0.575344 -253 2.520000 -0.118362 -0.563805 -254 2.530000 -0.112783 -0.552095 -255 2.540000 -0.107321 -0.540216 -256 2.550000 -0.101979 -0.528173 -257 2.560000 -0.096758 -0.515968 -258 2.570000 -0.091660 -0.503607 -259 2.580000 -0.086686 -0.491092 -260 2.590000 -0.081839 -0.478428 -261 2.600000 -0.077118 -0.465618 -262 2.610000 -0.072527 -0.452666 -263 2.620000 -0.068066 -0.439576 -264 2.630000 -0.063736 -0.426352 -265 2.640000 -0.059539 -0.412998 -266 2.650000 -0.055476 -0.399519 -267 2.660000 -0.051549 -0.385918 -268 2.670000 -0.047758 -0.372199 -269 2.680000 -0.044105 -0.358367 -270 2.690000 -0.040591 -0.344426 -271 2.700000 -0.037217 -0.330380 -272 2.710000 -0.033984 -0.316233 -273 2.720000 -0.030893 -0.301990 -274 2.730000 -0.027945 -0.287655 -275 2.740000 -0.025140 -0.273232 -276 2.750000 -0.022480 -0.258726 -277 2.760000 -0.019966 -0.244141 -278 2.770000 -0.017598 -0.229482 -279 2.780000 -0.015376 -0.214753 -280 2.790000 -0.013303 -0.199959 -281 2.800000 -0.011377 -0.185103 -282 2.810000 -0.009601 -0.170192 -283 2.820000 -0.007974 -0.155228 -284 2.830000 -0.006496 -0.140217 -285 2.840000 -0.005170 -0.125164 -286 2.850000 -0.003993 -0.110072 -287 2.860000 -0.002968 -0.094947 -288 2.870000 -0.002095 -0.079793 -289 2.880000 -0.001372 -0.064614 -290 2.890000 -0.000802 -0.049416 -291 2.900000 -0.000384 -0.034203 -292 2.910000 -0.000118 -0.018979 -293 2.920000 -0.000005 -0.003750 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt deleted file mode 100644 index c0fc605b6f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt +++ /dev/null @@ -1,16 +0,0 @@ ------ Description -------- - -This example contains an implementation of the DPPC lipid bilayer described in: -"Tunable generic model for fluid bilayer membranes" -Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh deleted file mode 100755 index eb3fe7089a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpiexec -np 4 lmp_mpi -i run.in.npt -#or -#mpiexec -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh deleted file mode 100755 index 0d1c3fd00e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f tabulated_potential.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt deleted file mode 100644 index f70bc3b753..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0} - pbc box -shiftcenterrel {0.0 0.0 0.0} -width 0.5 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_A.jpg b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_A.jpg deleted file mode 100644 index fb45910d88..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_A.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_B.jpg b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_B.jpg deleted file mode 100644 index 2fc365bd44..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_B.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=0_nopbc_occ_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=0_nopbc_occ_LR.jpg deleted file mode 100644 index 1f85ace52a..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=0_nopbc_occ_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=0_occ_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=0_occ_LR.jpg deleted file mode 100644 index 810b8d79a2..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=0_occ_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=1000000steps_npt_occ_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=1000000steps_npt_occ_LR.jpg deleted file mode 100644 index 983c4ec248..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=1000000steps_npt_occ_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=120000steps_npt_occ_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=120000steps_npt_occ_LR.jpg deleted file mode 100644 index 6b7b6bc63f..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=120000steps_npt_occ_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=40000steps_npt_occ_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=40000steps_npt_occ_LR.jpg deleted file mode 100644 index 9e7a593fc9..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_bilayer_mixture_t=40000steps_npt_occ_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py deleted file mode 100755 index 7240296584..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py +++ /dev/null @@ -1,144 +0,0 @@ -#!/usr/bin/python2.7 - -import os,sys -from fractions import Fraction -from numpy import * - -### PARAMETERS ### -sigma = 1.00 -epsilon = 1.00 - -b_hh = 0.95 * sigma -b_ht = 0.95 * sigma -b_tt = 1.00 * sigma - -r_init = 0.000001 -r_max = sigma * 3. -r_space = 0.01 -################## - -### INPUTS ### -if len(sys.argv) == 2: - w_cut = float(sys.argv[1]) -else: - w_cut = 1.6 -# 1.6 seems to be 'good' for vesicles, bilayers 1.4 -############## - -def WCA_energy(b, r): -# Calculate WCA energy - E_pot = 0 - val1 = math.pow((b / r), 12) - val2 = -math.pow((b / r), 6) - E_pot = 4 * epsilon * (val1 + val2 + 0.25) - return E_pot - -def WCA_forces(b, r): -# Calculate WCA forces - Force = 0 - val1 = 24 * math.pow(b, 6) / math.pow(r, 7) - val2 = -48 * math.pow(b, 12) / math.pow(r, 13) - Force = -(val1 + val2) - return Force - -def Tail_energy(b, r, r_cut): -# Calculate extra Tail energy - E_pot = 0 - if (r < r_cut): - E_pot = -1 * epsilon - else: - val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut)) - E_pot = -1 * epsilon * math.pow(val1, 2) - return E_pot - -def Tail_forces(b, r, r_cut): - Force = 0 - if (r < r_cut): - Force = 0; - else: - val1 = math.sin((math.pi * (r - r_cut)) / w_cut) - Force = -math.pi * val1 / (2 * w_cut) - return Force - - -############## -ofile = open('tabulated_potential.dat', 'w') -tot_potential_hh = zeros((int(r_max / r_space) + 1, 4)) -tot_potential_ht = zeros((int(r_max / r_space) + 1, 4)) -tot_potential_tt = zeros((int(r_max / r_space) + 1, 4)) - -# Setup up formatting & distances in all arrays -for i in range(int(r_max / r_space)+1): - tot_potential_hh[:,0][i] = i+1 - tot_potential_ht[:,0][i] = i+1 - tot_potential_tt[:,0][i] = i+1 -for i in range(1, int(r_max / r_space)+1): - tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space - tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space - tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space -tot_potential_hh[:,1][0] = r_init -tot_potential_ht[:,1][0] = r_init -tot_potential_tt[:,1][0] = r_init - - - -ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut) -num = len(tot_potential_hh[:,0]) - -### Calcaulte first potential, H-H -ofile.write("HEAD_HEAD\n") -r_cut = 2**Fraction('1/6') * b_hh -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i]) - tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i]) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i])) -ofile.write("\n") - - - -### Calcaulte second potential, H-T -ofile.write("HEAD_TAIL\n") -r_cut = 2**Fraction('1/6') * b_ht -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i]) - tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i]) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i])) -ofile.write("\n") - - - -### Calcaulte third potential, T-T -# Also include extra tail-tail attraction term -ofile.write("TAIL_TAIL\n") -r_cut = 2**Fraction('1/6') * b_tt -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i]) - tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i]) - -max2 = int( (r_cut + w_cut) / r_space) -for i in range(1, max2+1): - tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut) - tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i])) -ofile.write("\n") - - -sys.exit() diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipids.lt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipids.lt deleted file mode 100644 index 04953c97b7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipids.lt +++ /dev/null @@ -1,96 +0,0 @@ -# CDlipid is a lipid model from: -# "Tunable generic model for fluid bilayer membranes" -# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 -# (Author: David Stelter, BU) -# 3-bead model of COOKE, KREMER, DESERNO -# -# In this example, there are two types of identical lipids "A" and "B". -# The attractive interaction between the tail beads of different lipids (AB) -# is weaker than it is for lipids of the same type (as it was in the paper). -# (Wc = 1.3σ, instead of Wc = 1.5σ) - - -CDlipids { - # Settings common to both lipids ("LipidA" and "LipidB") - write_once("In Init") { - units lj - atom_style full - - bond_style hybrid fene - angle_style hybrid harmonic - pair_style hybrid table linear 600 - pair_modify shift yes - special_bonds lj 0.0 1.0 1.0 - - neigh_modify every 1 delay 1 - neighbor 0.3 bin - } - write_once("In Settings") { - pair_coeff @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD - bond_coeff @bond:Bond fene 30.0 1.5 1.0 1.0 - angle_coeff @angle:An harmonic 10.0 180 - } - write_once("Data Masses") { - @atom:H 1.0 ## Head Bead - } - - - A { - write_once("In Settings") { - pair_coeff @atom:../H @atom:T table tabulated_potential.dat HEAD_TAIL - # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) - pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 - } - write("Data Atoms") { - $atom:1 $mol:. @atom:../H 0.0 0.00 0.00 2.46 - $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.51 - $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.56 - } - write("Data Bonds") { - $bond:b1 @bond:../Bond $atom:1 $atom:2 - $bond:b2 @bond:../Bond $atom:2 $atom:3 - } - write("Data Angles") { - $angle:a1 @angle:../An $atom:1 $atom:2 $atom:3 - } - write_once("Data Masses") { - @atom:T 1.0 ## Tail Bead - } - } # lipid "A" - - - B { - write_once("In Settings") { - pair_coeff @atom:../H @atom:T table tabulated_potential.dat HEAD_TAIL - # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) - pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 - } - write("Data Atoms") { - $atom:1 $mol:. @atom:../H 0.0 0.00 0.00 2.46 - $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.51 - $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.56 - } - write("Data Bonds") { - $bond:b1 @bond:../Bond $atom:1 $atom:2 - $bond:b2 @bond:../Bond $atom:2 $atom:3 - } - write("Data Angles") { - $angle:a1 @angle:../An $atom:1 $atom:2 $atom:3 - } - write_once("Data Masses") { - @atom:T 1.0 ## Tail Bead - } - } # lipid "B" - - - - # Finally, weaken the interaction between the tail beads - # belonging to different types of lipids (ie "A" and "B"). - - write_once("In Settings") { - pair_coeff @atom:A/T @atom:B/T table tabulated_potential.dat TAIL_TAIL_Wc_1.3 - } - - -} # CDlipids - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt deleted file mode 100644 index 4a35cd10de..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt +++ /dev/null @@ -1,73 +0,0 @@ -# Description: - -# This constructs a bilayer constructed from coarse-grained lipids -# (implicit solvent). "Tunable generic model for fluid bilayer membranes" -# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 - - - -import "cooke_deserno_lipids.lt" - - -# Create a random mixture of lipids of type "CDlipids/A" and "CDlipids/B" - -lipids = new random([CDlipids/A, CDlipids/B], [710,1658], 12345) - [32].move(1.178585, 0, 0) - [37].move(0.589293, 1.02068, 0) - [2].rot(180, 1, 0, 0) - -# Here "710,1658" are the number of each molecule type (must sum to 32*37*2), -# and "12345" is an optional random seed: - - - -# Move the lipds up to the center of the box -lipids[*][*][*].move(0,0,10.0) - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. We apply them below: -# width: 37.71472 = 32 * 1.05 * 2^(1/6) -# height: 37.76516 = 37 * 1.05 * 2^(1/6) * sqrt(3)/2 - -write_once("Data Boundary") { - 0 37.71472 xlo xhi - 0 37.76516 ylo yhi - 0 20.0 zlo zhi -} - - - - - - - - -# -------------- File ends here. Only comments below.------------------- - -# ------------------------------------ -# ------------- COMMENTS: ------------ -# ------------------------------------ -# -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 32 rows (each row is aligned with the x-axis) -# 37 columns (aligned at a 60 degree angle from the x axis) -# When wrapped onto a rectangular box, the dimensions of the system are: -# 32 * 2^(1/6) σ units in the X direction -# 37 * 2^(1/6) * sqrt(3)/2 σ units in the Y direction -# ------------------------------------ -# -# Below I show simple ways to create a lipid bilayer: -# -# 1) If you just want to make lipid bilayer out of lipids, -# without specifying the location of each lipid, you could use this syntax: -# lipids = new CDlipid/A [32][37][2] # 3-D array -# Later you can load in the coordinates of the lipds from a PDB file. -# Alternately you could also use a 1-dimensional array: -# lipids = new CDlipid/A [2368] # 1-D array. Note: 2368 = 32x37x2 -# It does not matter as long as the number of lipids is correct. -# Multidimensional arrays are only useful if you plan to apply independent -# coordinate transformations to each row and column and monolayer as above. -# diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat deleted file mode 100644 index cd8dd4db7d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat +++ /dev/null @@ -1,4589 +0,0 @@ -# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc - -HEAD_HEAD -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 0.050000 8853259488081101.000000 2124782299721489152.000000 -7 0.060000 992951926207085.500000 198590391543644928.000000 -8 0.070000 156158887055179.062500 26770097065977256.000000 -9 0.080000 31453085537227.195312 4717963671829832.000000 -10 0.090000 7653019634383.599609 1020402986772367.875000 -11 0.100000 2161437410283.985352 259372665656012.125000 -12 0.110000 688699846600.110840 75130982888675.812500 -13 0.120000 242418934523.303925 24241942688387.753906 -14 0.130000 92772695554.949768 8563661551482.013672 -15 0.140000 38124343876.568542 3267817639811.164551 -16 0.150000 16658711862.666004 1332707274503.870850 -17 0.160000 7678803441.103481 575916830241.413208 -18 0.170000 3709726886.129636 261867373669.903687 -19 0.180000 1868327898.144181 124558074820.194244 -20 0.190000 976500000.999998 61675657894.736687 -21 0.200000 527649455.864879 31660345589.187614 -22 0.210000 293806260.511241 16789908645.082933 -23 0.220000 168114083.438129 9170566326.526011 -24 0.230000 98610181.495127 5145397135.359623 -25 0.240000 59169165.297856 2958842872.372237 -26 0.250000 36250908.888444 1740332628.538169 -27 0.260000 22640215.252607 1045152619.667436 -28 0.270000 14392928.420337 639854320.962319 -29 0.280000 9301695.744822 398774811.984595 -30 0.290000 6104017.717125 252682276.475626 -31 0.300000 4063098.921872 162604585.395105 -32 0.310000 2740806.847436 106159834.284035 -33 0.320000 1872013.228410 70251804.140783 -34 0.330000 1293637.623279 47082727.461649 -35 0.340000 903822.389327 31933167.708250 -36 0.350000 638028.370186 21902644.696022 -37 0.360000 454806.060338 15182681.781435 -38 0.370000 327194.054124 10630250.689058 -39 0.380000 237443.016602 7513588.353207 -40 0.390000 173734.710287 5358508.469115 -41 0.400000 128115.021129 3854188.581495 -42 0.410000 95175.694590 2794659.517251 -43 0.420000 71203.733281 2042016.387369 -44 0.430000 53626.450912 1503014.644703 -45 0.440000 40645.593596 1114014.575978 -46 0.450000 30993.690585 831193.088925 -47 0.460000 23770.248288 624115.416996 -48 0.470000 18330.617960 471472.559289 -49 0.480000 14209.942248 358228.692769 -50 0.490000 11070.674537 273695.309628 -51 0.500000 8666.076152 210220.029942 -52 0.510000 6814.633252 162286.683398 -53 0.520000 5381.995700 125892.872001 -54 0.530000 4268.136868 98116.253151 -55 0.540000 3398.163685 76810.165684 -56 0.550000 2715.696677 60388.560510 -57 0.560000 2178.071621 47673.030759 -58 0.570000 1752.840750 37783.319810 -59 0.580000 1415.206838 30058.470465 -60 0.590000 1146.130977 23999.705760 -61 0.600000 930.929708 19228.816970 -62 0.610000 758.229563 15457.682582 -63 0.620000 619.184089 12465.822566 -64 0.630000 506.884625 10083.785213 -65 0.640000 415.914818 8180.790148 -66 0.650000 342.012307 6655.493196 -67 0.660000 281.810669 5429.052488 -68 0.670000 232.641766 4439.899069 -69 0.680000 192.383722 3639.775908 -70 0.690000 159.343555 2990.725059 -71 0.700000 132.166200 2462.786676 -72 0.710000 109.763738 2032.234764 -73 0.720000 91.260139 1680.219270 -74 0.730000 75.947974 1391.717054 -75 0.740000 63.254382 1154.718549 -76 0.750000 52.714228 959.594954 -77 0.760000 43.948872 798.604206 -78 0.770000 36.649308 665.504021 -79 0.780000 30.562750 555.247832 -80 0.790000 25.481924 463.745109 -81 0.800000 21.236485 387.671861 -82 0.810000 17.686136 324.320364 -83 0.820000 14.715086 271.479665 -84 0.830000 12.227574 227.340274 -85 0.840000 10.144253 190.417955 -86 0.850000 8.399249 159.492629 -87 0.860000 6.937780 133.559247 -88 0.870000 5.714205 111.788215 -89 0.880000 4.690441 93.493410 -90 0.890000 3.834655 78.106288 -91 0.900000 3.120205 65.154867 -92 0.910000 2.524755 54.246625 -93 0.920000 2.029558 45.054564 -94 0.930000 1.618857 37.305814 -95 0.940000 1.279395 30.772315 -96 0.950000 1.000000 25.263158 -97 0.960000 0.771253 20.618297 -98 0.970000 0.585203 16.703371 -99 0.980000 0.435131 13.405424 -100 0.990000 0.315357 10.629373 -101 1.000000 0.221073 8.295079 -102 1.010000 0.148209 6.334918 -103 1.020000 0.093319 4.691763 -104 1.030000 0.053479 3.317301 -105 1.040000 0.026214 2.170635 -106 1.050000 0.009423 1.217110 -107 1.060000 0.001327 0.427337 -108 1.070000 0.000000 0.000000 -109 1.080000 0.000000 0.000000 -110 1.090000 0.000000 0.000000 -111 1.100000 0.000000 0.000000 -112 1.110000 0.000000 0.000000 -113 1.120000 0.000000 0.000000 -114 1.130000 0.000000 0.000000 -115 1.140000 0.000000 0.000000 -116 1.150000 0.000000 0.000000 -117 1.160000 0.000000 0.000000 -118 1.170000 0.000000 0.000000 -119 1.180000 0.000000 0.000000 -120 1.190000 0.000000 0.000000 -121 1.200000 0.000000 0.000000 -122 1.210000 0.000000 0.000000 -123 1.220000 0.000000 0.000000 -124 1.230000 0.000000 0.000000 -125 1.240000 0.000000 0.000000 -126 1.250000 0.000000 0.000000 -127 1.260000 0.000000 0.000000 -128 1.270000 0.000000 0.000000 -129 1.280000 0.000000 0.000000 -130 1.290000 0.000000 0.000000 -131 1.300000 0.000000 0.000000 -132 1.310000 0.000000 0.000000 -133 1.320000 0.000000 0.000000 -134 1.330000 0.000000 0.000000 -135 1.340000 0.000000 0.000000 -136 1.350000 0.000000 0.000000 -137 1.360000 0.000000 0.000000 -138 1.370000 0.000000 0.000000 -139 1.380000 0.000000 0.000000 -140 1.390000 0.000000 0.000000 -141 1.400000 0.000000 0.000000 -142 1.410000 0.000000 0.000000 -143 1.420000 0.000000 0.000000 -144 1.430000 0.000000 0.000000 -145 1.440000 0.000000 0.000000 -146 1.450000 0.000000 0.000000 -147 1.460000 0.000000 0.000000 -148 1.470000 0.000000 0.000000 -149 1.480000 0.000000 0.000000 -150 1.490000 0.000000 0.000000 -151 1.500000 0.000000 0.000000 -152 1.510000 0.000000 0.000000 -153 1.520000 0.000000 0.000000 -154 1.530000 0.000000 0.000000 -155 1.540000 0.000000 0.000000 -156 1.550000 0.000000 0.000000 -157 1.560000 0.000000 0.000000 -158 1.570000 0.000000 0.000000 -159 1.580000 0.000000 0.000000 -160 1.590000 0.000000 0.000000 -161 1.600000 0.000000 0.000000 -162 1.610000 0.000000 0.000000 -163 1.620000 0.000000 0.000000 -164 1.630000 0.000000 0.000000 -165 1.640000 0.000000 0.000000 -166 1.650000 0.000000 0.000000 -167 1.660000 0.000000 0.000000 -168 1.670000 0.000000 0.000000 -169 1.680000 0.000000 0.000000 -170 1.690000 0.000000 0.000000 -171 1.700000 0.000000 0.000000 -172 1.710000 0.000000 0.000000 -173 1.720000 0.000000 0.000000 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - -HEAD_TAIL -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 0.050000 8853259488081101.000000 2124782299721489152.000000 -7 0.060000 992951926207085.500000 198590391543644928.000000 -8 0.070000 156158887055179.062500 26770097065977256.000000 -9 0.080000 31453085537227.195312 4717963671829832.000000 -10 0.090000 7653019634383.599609 1020402986772367.875000 -11 0.100000 2161437410283.985352 259372665656012.125000 -12 0.110000 688699846600.110840 75130982888675.812500 -13 0.120000 242418934523.303925 24241942688387.753906 -14 0.130000 92772695554.949768 8563661551482.013672 -15 0.140000 38124343876.568542 3267817639811.164551 -16 0.150000 16658711862.666004 1332707274503.870850 -17 0.160000 7678803441.103481 575916830241.413208 -18 0.170000 3709726886.129636 261867373669.903687 -19 0.180000 1868327898.144181 124558074820.194244 -20 0.190000 976500000.999998 61675657894.736687 -21 0.200000 527649455.864879 31660345589.187614 -22 0.210000 293806260.511241 16789908645.082933 -23 0.220000 168114083.438129 9170566326.526011 -24 0.230000 98610181.495127 5145397135.359623 -25 0.240000 59169165.297856 2958842872.372237 -26 0.250000 36250908.888444 1740332628.538169 -27 0.260000 22640215.252607 1045152619.667436 -28 0.270000 14392928.420337 639854320.962319 -29 0.280000 9301695.744822 398774811.984595 -30 0.290000 6104017.717125 252682276.475626 -31 0.300000 4063098.921872 162604585.395105 -32 0.310000 2740806.847436 106159834.284035 -33 0.320000 1872013.228410 70251804.140783 -34 0.330000 1293637.623279 47082727.461649 -35 0.340000 903822.389327 31933167.708250 -36 0.350000 638028.370186 21902644.696022 -37 0.360000 454806.060338 15182681.781435 -38 0.370000 327194.054124 10630250.689058 -39 0.380000 237443.016602 7513588.353207 -40 0.390000 173734.710287 5358508.469115 -41 0.400000 128115.021129 3854188.581495 -42 0.410000 95175.694590 2794659.517251 -43 0.420000 71203.733281 2042016.387369 -44 0.430000 53626.450912 1503014.644703 -45 0.440000 40645.593596 1114014.575978 -46 0.450000 30993.690585 831193.088925 -47 0.460000 23770.248288 624115.416996 -48 0.470000 18330.617960 471472.559289 -49 0.480000 14209.942248 358228.692769 -50 0.490000 11070.674537 273695.309628 -51 0.500000 8666.076152 210220.029942 -52 0.510000 6814.633252 162286.683398 -53 0.520000 5381.995700 125892.872001 -54 0.530000 4268.136868 98116.253151 -55 0.540000 3398.163685 76810.165684 -56 0.550000 2715.696677 60388.560510 -57 0.560000 2178.071621 47673.030759 -58 0.570000 1752.840750 37783.319810 -59 0.580000 1415.206838 30058.470465 -60 0.590000 1146.130977 23999.705760 -61 0.600000 930.929708 19228.816970 -62 0.610000 758.229563 15457.682582 -63 0.620000 619.184089 12465.822566 -64 0.630000 506.884625 10083.785213 -65 0.640000 415.914818 8180.790148 -66 0.650000 342.012307 6655.493196 -67 0.660000 281.810669 5429.052488 -68 0.670000 232.641766 4439.899069 -69 0.680000 192.383722 3639.775908 -70 0.690000 159.343555 2990.725059 -71 0.700000 132.166200 2462.786676 -72 0.710000 109.763738 2032.234764 -73 0.720000 91.260139 1680.219270 -74 0.730000 75.947974 1391.717054 -75 0.740000 63.254382 1154.718549 -76 0.750000 52.714228 959.594954 -77 0.760000 43.948872 798.604206 -78 0.770000 36.649308 665.504021 -79 0.780000 30.562750 555.247832 -80 0.790000 25.481924 463.745109 -81 0.800000 21.236485 387.671861 -82 0.810000 17.686136 324.320364 -83 0.820000 14.715086 271.479665 -84 0.830000 12.227574 227.340274 -85 0.840000 10.144253 190.417955 -86 0.850000 8.399249 159.492629 -87 0.860000 6.937780 133.559247 -88 0.870000 5.714205 111.788215 -89 0.880000 4.690441 93.493410 -90 0.890000 3.834655 78.106288 -91 0.900000 3.120205 65.154867 -92 0.910000 2.524755 54.246625 -93 0.920000 2.029558 45.054564 -94 0.930000 1.618857 37.305814 -95 0.940000 1.279395 30.772315 -96 0.950000 1.000000 25.263158 -97 0.960000 0.771253 20.618297 -98 0.970000 0.585203 16.703371 -99 0.980000 0.435131 13.405424 -100 0.990000 0.315357 10.629373 -101 1.000000 0.221073 8.295079 -102 1.010000 0.148209 6.334918 -103 1.020000 0.093319 4.691763 -104 1.030000 0.053479 3.317301 -105 1.040000 0.026214 2.170635 -106 1.050000 0.009423 1.217110 -107 1.060000 0.001327 0.427337 -108 1.070000 0.000000 0.000000 -109 1.080000 0.000000 0.000000 -110 1.090000 0.000000 0.000000 -111 1.100000 0.000000 0.000000 -112 1.110000 0.000000 0.000000 -113 1.120000 0.000000 0.000000 -114 1.130000 0.000000 0.000000 -115 1.140000 0.000000 0.000000 -116 1.150000 0.000000 0.000000 -117 1.160000 0.000000 0.000000 -118 1.170000 0.000000 0.000000 -119 1.180000 0.000000 0.000000 -120 1.190000 0.000000 0.000000 -121 1.200000 0.000000 0.000000 -122 1.210000 0.000000 0.000000 -123 1.220000 0.000000 0.000000 -124 1.230000 0.000000 0.000000 -125 1.240000 0.000000 0.000000 -126 1.250000 0.000000 0.000000 -127 1.260000 0.000000 0.000000 -128 1.270000 0.000000 0.000000 -129 1.280000 0.000000 0.000000 -130 1.290000 0.000000 0.000000 -131 1.300000 0.000000 0.000000 -132 1.310000 0.000000 0.000000 -133 1.320000 0.000000 0.000000 -134 1.330000 0.000000 0.000000 -135 1.340000 0.000000 0.000000 -136 1.350000 0.000000 0.000000 -137 1.360000 0.000000 0.000000 -138 1.370000 0.000000 0.000000 -139 1.380000 0.000000 0.000000 -140 1.390000 0.000000 0.000000 -141 1.400000 0.000000 0.000000 -142 1.410000 0.000000 0.000000 -143 1.420000 0.000000 0.000000 -144 1.430000 0.000000 0.000000 -145 1.440000 0.000000 0.000000 -146 1.450000 0.000000 0.000000 -147 1.460000 0.000000 0.000000 -148 1.470000 0.000000 0.000000 -149 1.480000 0.000000 0.000000 -150 1.490000 0.000000 0.000000 -151 1.500000 0.000000 0.000000 -152 1.510000 0.000000 0.000000 -153 1.520000 0.000000 0.000000 -154 1.530000 0.000000 0.000000 -155 1.540000 0.000000 0.000000 -156 1.550000 0.000000 0.000000 -157 1.560000 0.000000 0.000000 -158 1.570000 0.000000 0.000000 -159 1.580000 0.000000 0.000000 -160 1.590000 0.000000 0.000000 -161 1.600000 0.000000 0.000000 -162 1.610000 0.000000 0.000000 -163 1.620000 0.000000 0.000000 -164 1.630000 0.000000 0.000000 -165 1.640000 0.000000 0.000000 -166 1.650000 0.000000 0.000000 -167 1.660000 0.000000 0.000000 -168 1.670000 0.000000 0.000000 -169 1.680000 0.000000 0.000000 -170 1.690000 0.000000 0.000000 -171 1.700000 0.000000 0.000000 -172 1.710000 0.000000 0.000000 -173 1.720000 0.000000 0.000000 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - -TAIL_TAIL_Wc_0.6 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999611 -0.103302 -115 1.140000 -0.997893 -0.240069 -116 1.150000 -0.994811 -0.376178 -117 1.160000 -0.990373 -0.511255 -118 1.170000 -0.984591 -0.644932 -119 1.180000 -0.977480 -0.776841 -120 1.190000 -0.969061 -0.906620 -121 1.200000 -0.959356 -1.033915 -122 1.210000 -0.948392 -1.158376 -123 1.220000 -0.936199 -1.279661 -124 1.230000 -0.922811 -1.397439 -125 1.240000 -0.908263 -1.511387 -126 1.250000 -0.892597 -1.621193 -127 1.260000 -0.875854 -1.726554 -128 1.270000 -0.858082 -1.827184 -129 1.280000 -0.839327 -1.922805 -130 1.290000 -0.819643 -2.013156 -131 1.300000 -0.799083 -2.097989 -132 1.310000 -0.777702 -2.177071 -133 1.320000 -0.755561 -2.250187 -134 1.330000 -0.732719 -2.317134 -135 1.340000 -0.709240 -2.377731 -136 1.350000 -0.685186 -2.431810 -137 1.360000 -0.660626 -2.479224 -138 1.370000 -0.635625 -2.519843 -139 1.380000 -0.610252 -2.553555 -140 1.390000 -0.584577 -2.580268 -141 1.400000 -0.558670 -2.599908 -142 1.410000 -0.532602 -2.612423 -143 1.420000 -0.506445 -2.617776 -144 1.430000 -0.480271 -2.615955 -145 1.440000 -0.454150 -2.606964 -146 1.450000 -0.428155 -2.590827 -147 1.460000 -0.402357 -2.567588 -148 1.470000 -0.376827 -2.537312 -149 1.480000 -0.351634 -2.500082 -150 1.490000 -0.326848 -2.455999 -151 1.500000 -0.302537 -2.405184 -152 1.510000 -0.278767 -2.347777 -153 1.520000 -0.255603 -2.283935 -154 1.530000 -0.233109 -2.213833 -155 1.540000 -0.211346 -2.137662 -156 1.550000 -0.190375 -2.055633 -157 1.560000 -0.170252 -1.967969 -158 1.570000 -0.151034 -1.874911 -159 1.580000 -0.132771 -1.776714 -160 1.590000 -0.115516 -1.673647 -161 1.600000 -0.099314 -1.565993 -162 1.610000 -0.084210 -1.454047 -163 1.620000 -0.070246 -1.338115 -164 1.630000 -0.057460 -1.218516 -165 1.640000 -0.045887 -1.095576 -166 1.650000 -0.035558 -0.969634 -167 1.660000 -0.026503 -0.841034 -168 1.670000 -0.018745 -0.710129 -169 1.680000 -0.012307 -0.577277 -170 1.690000 -0.007205 -0.442843 -171 1.700000 -0.003454 -0.307196 -172 1.710000 -0.001064 -0.170706 -173 1.720000 -0.000042 -0.033748 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.7 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999714 -0.075900 -115 1.140000 -0.998452 -0.176443 -116 1.150000 -0.996186 -0.276630 -117 1.160000 -0.992921 -0.376260 -118 1.170000 -0.988664 -0.475132 -119 1.180000 -0.983422 -0.573048 -120 1.190000 -0.977206 -0.669809 -121 1.200000 -0.970030 -0.765221 -122 1.210000 -0.961907 -0.859093 -123 1.220000 -0.952854 -0.951234 -124 1.230000 -0.942889 -1.041460 -125 1.240000 -0.932032 -1.129588 -126 1.250000 -0.920305 -1.215441 -127 1.260000 -0.907731 -1.298847 -128 1.270000 -0.894336 -1.379637 -129 1.280000 -0.880148 -1.457649 -130 1.290000 -0.865193 -1.532725 -131 1.300000 -0.849503 -1.604714 -132 1.310000 -0.833110 -1.673472 -133 1.320000 -0.816045 -1.738859 -134 1.330000 -0.798344 -1.800745 -135 1.340000 -0.780042 -1.859004 -136 1.350000 -0.761177 -1.913520 -137 1.360000 -0.741785 -1.964182 -138 1.370000 -0.721906 -2.010888 -139 1.380000 -0.701581 -2.053545 -140 1.390000 -0.680849 -2.092066 -141 1.400000 -0.659753 -2.126374 -142 1.410000 -0.638336 -2.156399 -143 1.420000 -0.616640 -2.182082 -144 1.430000 -0.594709 -2.203371 -145 1.440000 -0.572587 -2.220222 -146 1.450000 -0.550319 -2.232602 -147 1.460000 -0.527950 -2.240486 -148 1.470000 -0.505525 -2.243858 -149 1.480000 -0.483088 -2.242711 -150 1.490000 -0.460686 -2.237047 -151 1.500000 -0.438362 -2.226879 -152 1.510000 -0.416163 -2.212225 -153 1.520000 -0.394133 -2.193117 -154 1.530000 -0.372315 -2.169592 -155 1.540000 -0.350755 -2.141698 -156 1.550000 -0.329496 -2.109490 -157 1.560000 -0.308580 -2.073035 -158 1.570000 -0.288049 -2.032404 -159 1.580000 -0.267945 -1.987681 -160 1.590000 -0.248309 -1.938954 -161 1.600000 -0.229179 -1.886323 -162 1.610000 -0.210595 -1.829893 -163 1.620000 -0.192594 -1.769778 -164 1.630000 -0.175211 -1.706099 -165 1.640000 -0.158483 -1.638984 -166 1.650000 -0.142443 -1.568568 -167 1.660000 -0.127122 -1.494993 -168 1.670000 -0.112553 -1.418408 -169 1.680000 -0.098764 -1.338966 -170 1.690000 -0.085782 -1.256828 -171 1.700000 -0.073635 -1.172158 -172 1.710000 -0.062347 -1.085128 -173 1.720000 -0.051940 -0.995913 -174 1.730000 -0.042436 -0.904692 -175 1.740000 -0.033852 -0.811649 -176 1.750000 -0.026208 -0.716971 -177 1.760000 -0.019518 -0.620850 -178 1.770000 -0.013795 -0.523479 -179 1.780000 -0.009052 -0.425053 -180 1.790000 -0.005297 -0.325771 -181 1.800000 -0.002538 -0.225833 -182 1.810000 -0.000782 -0.125440 -183 1.820000 -0.000031 -0.024795 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.8 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999781 -0.058114 -115 1.140000 -0.998815 -0.135122 -116 1.150000 -0.997079 -0.211921 -117 1.160000 -0.994577 -0.288394 -118 1.170000 -0.991313 -0.364422 -119 1.180000 -0.987291 -0.439888 -120 1.190000 -0.982517 -0.514676 -121 1.200000 -0.977000 -0.588671 -122 1.210000 -0.970747 -0.661757 -123 1.220000 -0.963768 -0.733823 -124 1.230000 -0.956074 -0.804758 -125 1.240000 -0.947677 -0.874452 -126 1.250000 -0.938590 -0.942798 -127 1.260000 -0.928826 -1.009689 -128 1.270000 -0.918401 -1.075024 -129 1.280000 -0.907331 -1.138702 -130 1.290000 -0.895633 -1.200623 -131 1.300000 -0.883325 -1.260693 -132 1.310000 -0.870426 -1.318820 -133 1.320000 -0.856955 -1.374913 -134 1.330000 -0.842934 -1.428885 -135 1.340000 -0.828385 -1.480655 -136 1.350000 -0.813329 -1.530141 -137 1.360000 -0.797790 -1.577269 -138 1.370000 -0.781792 -1.621964 -139 1.380000 -0.765359 -1.664158 -140 1.390000 -0.748517 -1.703786 -141 1.400000 -0.731292 -1.740787 -142 1.410000 -0.713710 -1.775104 -143 1.420000 -0.695799 -1.806684 -144 1.430000 -0.677586 -1.835478 -145 1.440000 -0.659099 -1.861442 -146 1.450000 -0.640367 -1.884535 -147 1.460000 -0.621418 -1.904723 -148 1.470000 -0.602282 -1.921974 -149 1.480000 -0.582988 -1.936261 -150 1.490000 -0.563567 -1.947563 -151 1.500000 -0.544047 -1.955862 -152 1.510000 -0.524459 -1.961145 -153 1.520000 -0.504834 -1.963404 -154 1.530000 -0.485201 -1.962635 -155 1.540000 -0.465592 -1.958841 -156 1.550000 -0.446035 -1.952026 -157 1.560000 -0.426561 -1.942201 -158 1.570000 -0.407201 -1.929381 -159 1.580000 -0.387983 -1.913586 -160 1.590000 -0.368939 -1.894841 -161 1.600000 -0.350096 -1.873174 -162 1.610000 -0.331485 -1.848619 -163 1.620000 -0.313133 -1.821213 -164 1.630000 -0.295070 -1.790999 -165 1.640000 -0.277323 -1.758024 -166 1.650000 -0.259919 -1.722338 -167 1.660000 -0.242885 -1.683996 -168 1.670000 -0.226247 -1.643057 -169 1.680000 -0.210032 -1.599585 -170 1.690000 -0.194264 -1.553647 -171 1.700000 -0.178967 -1.505313 -172 1.710000 -0.164165 -1.454658 -173 1.720000 -0.149881 -1.401759 -174 1.730000 -0.136137 -1.346700 -175 1.740000 -0.122954 -1.289564 -176 1.750000 -0.110353 -1.230439 -177 1.760000 -0.098352 -1.169418 -178 1.770000 -0.086970 -1.106593 -179 1.780000 -0.076226 -1.042062 -180 1.790000 -0.066134 -0.975924 -181 1.800000 -0.056712 -0.908281 -182 1.810000 -0.047973 -0.839238 -183 1.820000 -0.039932 -0.768901 -184 1.830000 -0.032599 -0.697378 -185 1.840000 -0.025988 -0.624780 -186 1.850000 -0.020107 -0.551218 -187 1.860000 -0.014966 -0.476807 -188 1.870000 -0.010573 -0.401660 -189 1.880000 -0.006935 -0.325894 -190 1.890000 -0.004057 -0.249625 -191 1.900000 -0.001944 -0.172972 -192 1.910000 -0.000599 -0.096052 -193 1.920000 -0.000023 -0.018984 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.9 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999827 -0.045919 -115 1.140000 -0.999063 -0.106781 -116 1.150000 -0.997692 -0.167513 -117 1.160000 -0.995714 -0.228040 -118 1.170000 -0.993132 -0.288290 -119 1.180000 -0.989949 -0.348189 -120 1.190000 -0.986169 -0.407664 -121 1.200000 -0.981798 -0.466642 -122 1.210000 -0.976839 -0.525051 -123 1.220000 -0.971299 -0.582821 -124 1.230000 -0.965185 -0.639880 -125 1.240000 -0.958504 -0.696160 -126 1.250000 -0.951264 -0.751592 -127 1.260000 -0.943475 -0.806108 -128 1.270000 -0.935145 -0.859642 -129 1.280000 -0.926285 -0.912129 -130 1.290000 -0.916906 -0.963505 -131 1.300000 -0.907019 -1.013706 -132 1.310000 -0.896636 -1.062673 -133 1.320000 -0.885770 -1.110344 -134 1.330000 -0.874434 -1.156663 -135 1.340000 -0.862642 -1.201573 -136 1.350000 -0.850407 -1.245019 -137 1.360000 -0.837746 -1.286948 -138 1.370000 -0.824674 -1.327309 -139 1.380000 -0.811205 -1.366053 -140 1.390000 -0.797358 -1.403132 -141 1.400000 -0.783149 -1.438502 -142 1.410000 -0.768594 -1.472120 -143 1.420000 -0.753712 -1.503944 -144 1.430000 -0.738521 -1.533936 -145 1.440000 -0.723040 -1.562058 -146 1.450000 -0.707286 -1.588278 -147 1.460000 -0.691281 -1.612562 -148 1.470000 -0.675042 -1.634882 -149 1.480000 -0.658590 -1.655210 -150 1.490000 -0.641944 -1.673522 -151 1.500000 -0.625126 -1.689794 -152 1.510000 -0.608155 -1.704008 -153 1.520000 -0.591053 -1.716146 -154 1.530000 -0.573839 -1.726192 -155 1.540000 -0.556536 -1.734136 -156 1.550000 -0.539164 -1.739967 -157 1.560000 -0.521744 -1.743678 -158 1.570000 -0.504297 -1.745265 -159 1.580000 -0.486845 -1.744725 -160 1.590000 -0.469410 -1.742060 -161 1.600000 -0.452011 -1.737272 -162 1.610000 -0.434671 -1.730368 -163 1.620000 -0.417411 -1.721355 -164 1.630000 -0.400251 -1.710245 -165 1.640000 -0.383213 -1.697052 -166 1.650000 -0.366317 -1.681791 -167 1.660000 -0.349584 -1.664481 -168 1.670000 -0.333034 -1.645143 -169 1.680000 -0.316688 -1.623800 -170 1.690000 -0.300565 -1.600480 -171 1.700000 -0.284685 -1.575209 -172 1.710000 -0.269067 -1.548019 -173 1.720000 -0.253731 -1.518943 -174 1.730000 -0.238694 -1.488017 -175 1.740000 -0.223976 -1.455278 -176 1.750000 -0.209595 -1.420765 -177 1.760000 -0.195567 -1.384522 -178 1.770000 -0.181910 -1.346592 -179 1.780000 -0.168640 -1.307021 -180 1.790000 -0.155775 -1.265858 -181 1.800000 -0.143328 -1.223153 -182 1.810000 -0.131317 -1.178957 -183 1.820000 -0.119754 -1.133325 -184 1.830000 -0.108655 -1.086312 -185 1.840000 -0.098032 -1.037976 -186 1.850000 -0.087899 -0.988375 -187 1.860000 -0.078269 -0.937570 -188 1.870000 -0.069152 -0.885622 -189 1.880000 -0.060560 -0.832596 -190 1.890000 -0.052503 -0.778555 -191 1.900000 -0.044992 -0.723566 -192 1.910000 -0.038035 -0.667695 -193 1.920000 -0.031641 -0.611011 -194 1.930000 -0.025817 -0.553582 -195 1.940000 -0.020571 -0.495479 -196 1.950000 -0.015910 -0.436772 -197 1.960000 -0.011838 -0.377533 -198 1.970000 -0.008360 -0.317834 -199 1.980000 -0.005482 -0.257747 -200 1.990000 -0.003207 -0.197347 -201 2.000000 -0.001536 -0.136706 -202 2.010000 -0.000473 -0.075899 -203 2.020000 -0.000018 -0.014999 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.0 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999860 -0.037195 -115 1.140000 -0.999241 -0.086503 -116 1.150000 -0.998130 -0.135725 -117 1.160000 -0.996527 -0.184813 -118 1.170000 -0.994434 -0.233719 -119 1.180000 -0.991854 -0.282395 -120 1.190000 -0.988787 -0.330791 -121 1.200000 -0.985239 -0.378862 -122 1.210000 -0.981211 -0.426558 -123 1.220000 -0.976709 -0.473833 -124 1.230000 -0.971736 -0.520641 -125 1.240000 -0.966298 -0.566935 -126 1.250000 -0.960399 -0.612669 -127 1.260000 -0.954047 -0.657799 -128 1.270000 -0.947246 -0.702280 -129 1.280000 -0.940003 -0.746067 -130 1.290000 -0.932327 -0.789119 -131 1.300000 -0.924224 -0.831391 -132 1.310000 -0.915702 -0.872843 -133 1.320000 -0.906770 -0.913434 -134 1.330000 -0.897436 -0.953123 -135 1.340000 -0.887710 -0.991872 -136 1.350000 -0.877602 -1.029642 -137 1.360000 -0.867121 -1.066395 -138 1.370000 -0.856277 -1.102096 -139 1.380000 -0.845082 -1.136710 -140 1.390000 -0.833547 -1.170202 -141 1.400000 -0.821682 -1.202539 -142 1.410000 -0.809500 -1.233689 -143 1.420000 -0.797013 -1.263622 -144 1.430000 -0.784232 -1.292307 -145 1.440000 -0.771171 -1.319717 -146 1.450000 -0.757842 -1.345825 -147 1.460000 -0.744259 -1.370605 -148 1.470000 -0.730434 -1.394032 -149 1.480000 -0.716383 -1.416083 -150 1.490000 -0.702117 -1.436737 -151 1.500000 -0.687653 -1.455973 -152 1.510000 -0.673003 -1.473772 -153 1.520000 -0.658182 -1.490117 -154 1.530000 -0.643205 -1.504991 -155 1.540000 -0.628087 -1.518380 -156 1.550000 -0.612843 -1.530270 -157 1.560000 -0.597487 -1.540650 -158 1.570000 -0.582035 -1.549510 -159 1.580000 -0.566502 -1.556841 -160 1.590000 -0.550903 -1.562635 -161 1.600000 -0.535254 -1.566887 -162 1.610000 -0.519570 -1.569593 -163 1.620000 -0.503867 -1.570749 -164 1.630000 -0.488161 -1.570356 -165 1.640000 -0.472465 -1.568413 -166 1.650000 -0.456797 -1.564922 -167 1.660000 -0.441172 -1.559886 -168 1.670000 -0.425605 -1.553311 -169 1.680000 -0.410111 -1.545204 -170 1.690000 -0.394706 -1.535571 -171 1.700000 -0.379405 -1.524423 -172 1.710000 -0.364222 -1.511770 -173 1.720000 -0.349174 -1.497626 -174 1.730000 -0.334275 -1.482003 -175 1.740000 -0.319539 -1.464918 -176 1.750000 -0.304981 -1.446388 -177 1.760000 -0.290616 -1.426430 -178 1.770000 -0.276457 -1.405064 -179 1.780000 -0.262519 -1.382311 -180 1.790000 -0.248816 -1.358195 -181 1.800000 -0.235360 -1.332738 -182 1.810000 -0.222165 -1.305965 -183 1.820000 -0.209245 -1.277904 -184 1.830000 -0.196611 -1.248582 -185 1.840000 -0.184277 -1.218028 -186 1.850000 -0.172255 -1.186271 -187 1.860000 -0.160556 -1.153344 -188 1.870000 -0.149192 -1.119279 -189 1.880000 -0.138174 -1.084109 -190 1.890000 -0.127513 -1.047869 -191 1.900000 -0.117220 -1.010595 -192 1.910000 -0.107305 -0.972323 -193 1.920000 -0.097777 -0.933093 -194 1.930000 -0.088646 -0.892941 -195 1.940000 -0.079921 -0.851908 -196 1.950000 -0.071610 -0.810034 -197 1.960000 -0.063723 -0.767361 -198 1.970000 -0.056266 -0.723931 -199 1.980000 -0.049247 -0.679786 -200 1.990000 -0.042672 -0.634970 -201 2.000000 -0.036549 -0.589528 -202 2.010000 -0.030884 -0.543504 -203 2.020000 -0.025681 -0.496943 -204 2.030000 -0.020946 -0.449892 -205 2.040000 -0.016685 -0.402397 -206 2.050000 -0.012900 -0.354505 -207 2.060000 -0.009596 -0.306263 -208 2.070000 -0.006776 -0.257719 -209 2.080000 -0.004442 -0.208921 -210 2.090000 -0.002598 -0.159916 -211 2.100000 -0.001244 -0.110754 -212 2.110000 -0.000383 -0.061482 -213 2.120000 -0.000015 -0.012150 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.1 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999884 -0.030740 -115 1.140000 -0.999373 -0.071496 -116 1.150000 -0.998454 -0.112194 -117 1.160000 -0.997129 -0.152800 -118 1.170000 -0.995399 -0.193281 -119 1.180000 -0.993264 -0.233605 -120 1.190000 -0.990727 -0.273738 -121 1.200000 -0.987790 -0.313649 -122 1.210000 -0.984455 -0.353303 -123 1.220000 -0.980725 -0.392669 -124 1.230000 -0.976603 -0.431715 -125 1.240000 -0.972092 -0.470408 -126 1.250000 -0.967196 -0.508719 -127 1.260000 -0.961919 -0.546614 -128 1.270000 -0.956265 -0.584063 -129 1.280000 -0.950239 -0.621036 -130 1.290000 -0.943846 -0.657502 -131 1.300000 -0.937091 -0.693432 -132 1.310000 -0.929979 -0.728797 -133 1.320000 -0.922517 -0.763567 -134 1.330000 -0.914710 -0.797715 -135 1.340000 -0.906565 -0.831211 -136 1.350000 -0.898088 -0.864030 -137 1.360000 -0.889287 -0.896144 -138 1.370000 -0.880168 -0.927527 -139 1.380000 -0.870739 -0.958154 -140 1.390000 -0.861007 -0.987999 -141 1.400000 -0.850981 -1.017039 -142 1.410000 -0.840669 -1.045248 -143 1.420000 -0.830079 -1.072606 -144 1.430000 -0.819220 -1.099088 -145 1.440000 -0.808101 -1.124674 -146 1.450000 -0.796730 -1.149343 -147 1.460000 -0.785117 -1.173074 -148 1.470000 -0.773271 -1.195849 -149 1.480000 -0.761203 -1.217648 -150 1.490000 -0.748922 -1.238454 -151 1.500000 -0.736437 -1.258250 -152 1.510000 -0.723760 -1.277020 -153 1.520000 -0.710900 -1.294748 -154 1.530000 -0.697869 -1.311420 -155 1.540000 -0.684676 -1.327023 -156 1.550000 -0.671332 -1.341543 -157 1.560000 -0.657848 -1.354969 -158 1.570000 -0.644236 -1.367290 -159 1.580000 -0.630506 -1.378496 -160 1.590000 -0.616670 -1.388577 -161 1.600000 -0.602739 -1.397526 -162 1.610000 -0.588723 -1.405335 -163 1.620000 -0.574636 -1.411998 -164 1.630000 -0.560487 -1.417509 -165 1.640000 -0.546289 -1.421864 -166 1.650000 -0.532054 -1.425059 -167 1.660000 -0.517792 -1.427092 -168 1.670000 -0.503516 -1.427961 -169 1.680000 -0.489237 -1.427666 -170 1.690000 -0.474966 -1.426206 -171 1.700000 -0.460716 -1.423582 -172 1.710000 -0.446499 -1.419798 -173 1.720000 -0.432324 -1.414856 -174 1.730000 -0.418205 -1.408759 -175 1.740000 -0.404153 -1.401514 -176 1.750000 -0.390179 -1.393126 -177 1.760000 -0.376294 -1.383601 -178 1.770000 -0.362511 -1.372948 -179 1.780000 -0.348839 -1.361175 -180 1.790000 -0.335291 -1.348292 -181 1.800000 -0.321877 -1.334309 -182 1.810000 -0.308608 -1.319238 -183 1.820000 -0.295496 -1.303091 -184 1.830000 -0.282550 -1.285881 -185 1.840000 -0.269782 -1.267622 -186 1.850000 -0.257201 -1.248329 -187 1.860000 -0.244818 -1.228018 -188 1.870000 -0.232644 -1.206706 -189 1.880000 -0.220688 -1.184410 -190 1.890000 -0.208959 -1.161147 -191 1.900000 -0.197468 -1.136937 -192 1.910000 -0.186223 -1.111800 -193 1.920000 -0.175235 -1.085757 -194 1.930000 -0.164511 -1.058827 -195 1.940000 -0.154061 -1.031034 -196 1.950000 -0.143893 -1.002401 -197 1.960000 -0.134016 -0.972949 -198 1.970000 -0.124437 -0.942704 -199 1.980000 -0.115164 -0.911690 -200 1.990000 -0.106206 -0.879933 -201 2.000000 -0.097568 -0.847458 -202 2.010000 -0.089259 -0.814292 -203 2.020000 -0.081284 -0.780461 -204 2.030000 -0.073652 -0.745994 -205 2.040000 -0.066367 -0.710919 -206 2.050000 -0.059435 -0.675264 -207 2.060000 -0.052863 -0.639057 -208 2.070000 -0.046656 -0.602330 -209 2.080000 -0.040818 -0.565112 -210 2.090000 -0.035355 -0.527432 -211 2.100000 -0.030271 -0.489323 -212 2.110000 -0.025570 -0.450814 -213 2.120000 -0.021256 -0.411937 -214 2.130000 -0.017332 -0.372725 -215 2.140000 -0.013802 -0.333209 -216 2.150000 -0.010669 -0.293421 -217 2.160000 -0.007935 -0.253393 -218 2.170000 -0.005602 -0.213159 -219 2.180000 -0.003672 -0.172751 -220 2.190000 -0.002147 -0.132202 -221 2.200000 -0.001028 -0.091545 -222 2.210000 -0.000317 -0.050814 -223 2.220000 -0.000012 -0.010041 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.2 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999903 -0.025830 -115 1.140000 -0.999473 -0.060080 -116 1.150000 -0.998701 -0.094289 -117 1.160000 -0.997587 -0.128434 -118 1.170000 -0.996133 -0.162490 -119 1.180000 -0.994338 -0.196435 -120 1.190000 -0.992205 -0.230245 -121 1.200000 -0.989734 -0.263897 -122 1.210000 -0.986927 -0.297369 -123 1.220000 -0.983787 -0.330637 -124 1.230000 -0.980315 -0.363678 -125 1.240000 -0.976514 -0.396470 -126 1.250000 -0.972387 -0.428990 -127 1.260000 -0.967935 -0.461216 -128 1.270000 -0.963163 -0.493126 -129 1.280000 -0.958074 -0.524698 -130 1.290000 -0.952671 -0.555911 -131 1.300000 -0.946957 -0.586742 -132 1.310000 -0.940937 -0.617172 -133 1.320000 -0.934615 -0.647178 -134 1.330000 -0.927995 -0.676741 -135 1.340000 -0.921082 -0.705840 -136 1.350000 -0.913880 -0.734455 -137 1.360000 -0.906394 -0.762567 -138 1.370000 -0.898630 -0.790157 -139 1.380000 -0.890593 -0.817204 -140 1.390000 -0.882288 -0.843692 -141 1.400000 -0.873721 -0.869602 -142 1.410000 -0.864898 -0.894915 -143 1.420000 -0.855825 -0.919615 -144 1.430000 -0.846508 -0.943685 -145 1.440000 -0.836953 -0.967108 -146 1.450000 -0.827168 -0.989869 -147 1.460000 -0.817158 -1.011951 -148 1.470000 -0.806931 -1.033339 -149 1.480000 -0.796494 -1.054019 -150 1.490000 -0.785853 -1.073977 -151 1.500000 -0.775017 -1.093199 -152 1.510000 -0.763992 -1.111672 -153 1.520000 -0.752786 -1.129382 -154 1.530000 -0.741407 -1.146319 -155 1.540000 -0.729862 -1.162470 -156 1.550000 -0.718160 -1.177825 -157 1.560000 -0.706308 -1.192372 -158 1.570000 -0.694315 -1.206102 -159 1.580000 -0.682189 -1.219005 -160 1.590000 -0.669938 -1.231073 -161 1.600000 -0.657570 -1.242297 -162 1.610000 -0.645095 -1.252670 -163 1.620000 -0.632520 -1.262184 -164 1.630000 -0.619854 -1.270833 -165 1.640000 -0.607106 -1.278611 -166 1.650000 -0.594285 -1.285513 -167 1.660000 -0.581399 -1.291534 -168 1.670000 -0.568457 -1.296670 -169 1.680000 -0.555468 -1.300917 -170 1.690000 -0.542442 -1.304273 -171 1.700000 -0.529386 -1.306734 -172 1.710000 -0.516310 -1.308300 -173 1.720000 -0.503223 -1.308970 -174 1.730000 -0.490133 -1.308742 -175 1.740000 -0.477051 -1.307617 -176 1.750000 -0.463984 -1.305597 -177 1.760000 -0.450942 -1.302681 -178 1.770000 -0.437933 -1.298873 -179 1.780000 -0.424968 -1.294174 -180 1.790000 -0.412053 -1.288588 -181 1.800000 -0.399199 -1.282120 -182 1.810000 -0.386413 -1.274772 -183 1.820000 -0.373706 -1.266551 -184 1.830000 -0.361085 -1.257462 -185 1.840000 -0.348560 -1.247511 -186 1.850000 -0.336138 -1.236706 -187 1.860000 -0.323828 -1.225052 -188 1.870000 -0.311640 -1.212559 -189 1.880000 -0.299580 -1.199235 -190 1.890000 -0.287658 -1.185089 -191 1.900000 -0.275881 -1.170131 -192 1.910000 -0.264258 -1.154371 -193 1.920000 -0.252796 -1.137820 -194 1.930000 -0.241504 -1.120489 -195 1.940000 -0.230389 -1.102390 -196 1.950000 -0.219459 -1.083535 -197 1.960000 -0.208721 -1.063938 -198 1.970000 -0.198182 -1.043612 -199 1.980000 -0.187851 -1.022570 -200 1.990000 -0.177733 -1.000828 -201 2.000000 -0.167837 -0.978400 -202 2.010000 -0.158168 -0.955301 -203 2.020000 -0.148733 -0.931547 -204 2.030000 -0.139539 -0.907155 -205 2.040000 -0.130592 -0.882142 -206 2.050000 -0.121898 -0.856524 -207 2.060000 -0.113463 -0.830318 -208 2.070000 -0.105293 -0.803544 -209 2.080000 -0.097394 -0.776219 -210 2.090000 -0.089771 -0.748362 -211 2.100000 -0.082429 -0.719992 -212 2.110000 -0.075373 -0.691129 -213 2.120000 -0.068608 -0.661792 -214 2.130000 -0.062138 -0.632001 -215 2.140000 -0.055969 -0.601777 -216 2.150000 -0.050104 -0.571141 -217 2.160000 -0.044548 -0.540114 -218 2.170000 -0.039303 -0.508716 -219 2.180000 -0.034374 -0.476970 -220 2.190000 -0.029765 -0.444896 -221 2.200000 -0.025478 -0.412518 -222 2.210000 -0.021515 -0.379857 -223 2.220000 -0.017881 -0.346936 -224 2.230000 -0.014577 -0.313777 -225 2.240000 -0.011606 -0.280403 -226 2.250000 -0.008970 -0.246837 -227 2.260000 -0.006670 -0.213101 -228 2.270000 -0.004709 -0.179220 -229 2.280000 -0.003086 -0.145216 -230 2.290000 -0.001805 -0.111112 -231 2.300000 -0.000864 -0.076932 -232 2.310000 -0.000266 -0.042699 -233 2.320000 -0.000010 -0.008437 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.3 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999917 -0.022010 -115 1.140000 -0.999551 -0.051196 -116 1.150000 -0.998893 -0.080352 -117 1.160000 -0.997944 -0.109461 -118 1.170000 -0.996704 -0.138506 -119 1.180000 -0.995174 -0.167470 -120 1.190000 -0.993355 -0.196337 -121 1.200000 -0.991248 -0.225088 -122 1.210000 -0.988854 -0.253709 -123 1.220000 -0.986174 -0.282181 -124 1.230000 -0.983211 -0.310488 -125 1.240000 -0.979965 -0.338614 -126 1.250000 -0.976439 -0.366543 -127 1.260000 -0.972635 -0.394257 -128 1.270000 -0.968555 -0.421741 -129 1.280000 -0.964201 -0.448979 -130 1.290000 -0.959576 -0.475955 -131 1.300000 -0.954683 -0.502652 -132 1.310000 -0.949524 -0.529056 -133 1.320000 -0.944103 -0.555152 -134 1.330000 -0.938422 -0.580923 -135 1.340000 -0.932485 -0.606354 -136 1.350000 -0.926296 -0.631432 -137 1.360000 -0.919858 -0.656141 -138 1.370000 -0.913175 -0.680467 -139 1.380000 -0.906250 -0.704395 -140 1.390000 -0.899088 -0.727912 -141 1.400000 -0.891693 -0.751004 -142 1.410000 -0.884069 -0.773657 -143 1.420000 -0.876221 -0.795859 -144 1.430000 -0.868154 -0.817596 -145 1.440000 -0.859871 -0.838855 -146 1.450000 -0.851378 -0.859625 -147 1.460000 -0.842680 -0.879892 -148 1.470000 -0.833782 -0.899646 -149 1.480000 -0.824689 -0.918874 -150 1.490000 -0.815407 -0.937566 -151 1.500000 -0.805940 -0.955710 -152 1.510000 -0.796294 -0.973296 -153 1.520000 -0.786476 -0.990314 -154 1.530000 -0.776490 -1.006753 -155 1.540000 -0.766343 -1.022605 -156 1.550000 -0.756040 -1.037859 -157 1.560000 -0.745587 -1.052507 -158 1.570000 -0.734992 -1.066541 -159 1.580000 -0.724259 -1.079952 -160 1.590000 -0.713395 -1.092732 -161 1.600000 -0.702406 -1.104874 -162 1.610000 -0.691299 -1.116371 -163 1.620000 -0.680081 -1.127215 -164 1.630000 -0.668757 -1.137402 -165 1.640000 -0.657335 -1.146924 -166 1.650000 -0.645821 -1.155777 -167 1.660000 -0.634222 -1.163955 -168 1.670000 -0.622544 -1.171452 -169 1.680000 -0.610795 -1.178266 -170 1.690000 -0.598981 -1.184392 -171 1.700000 -0.587109 -1.189826 -172 1.710000 -0.575187 -1.194565 -173 1.720000 -0.563220 -1.198607 -174 1.730000 -0.551217 -1.201949 -175 1.740000 -0.539184 -1.204589 -176 1.750000 -0.527128 -1.206525 -177 1.760000 -0.515056 -1.207757 -178 1.770000 -0.502975 -1.208283 -179 1.780000 -0.490892 -1.208104 -180 1.790000 -0.478815 -1.207220 -181 1.800000 -0.466750 -1.205630 -182 1.810000 -0.454705 -1.203337 -183 1.820000 -0.442686 -1.200340 -184 1.830000 -0.430700 -1.196643 -185 1.840000 -0.418755 -1.192247 -186 1.850000 -0.406858 -1.187155 -187 1.860000 -0.395015 -1.181369 -188 1.870000 -0.383233 -1.174893 -189 1.880000 -0.371519 -1.167732 -190 1.890000 -0.359880 -1.159888 -191 1.900000 -0.348324 -1.151367 -192 1.910000 -0.336855 -1.142174 -193 1.920000 -0.325482 -1.132314 -194 1.930000 -0.314211 -1.121793 -195 1.940000 -0.303049 -1.110616 -196 1.950000 -0.292001 -1.098791 -197 1.960000 -0.281075 -1.086324 -198 1.970000 -0.270277 -1.073223 -199 1.980000 -0.259613 -1.059495 -200 1.990000 -0.249089 -1.045148 -201 2.000000 -0.238712 -1.030191 -202 2.010000 -0.228487 -1.014633 -203 2.020000 -0.218421 -0.998482 -204 2.030000 -0.208519 -0.981748 -205 2.040000 -0.198788 -0.964440 -206 2.050000 -0.189232 -0.946569 -207 2.060000 -0.179858 -0.928146 -208 2.070000 -0.170671 -0.909180 -209 2.080000 -0.161677 -0.889684 -210 2.090000 -0.152879 -0.869668 -211 2.100000 -0.144285 -0.849144 -212 2.110000 -0.135898 -0.828125 -213 2.120000 -0.127724 -0.806621 -214 2.130000 -0.119767 -0.784647 -215 2.140000 -0.112033 -0.762214 -216 2.150000 -0.104524 -0.739337 -217 2.160000 -0.097247 -0.716027 -218 2.170000 -0.090205 -0.692300 -219 2.180000 -0.083403 -0.668168 -220 2.190000 -0.076843 -0.643646 -221 2.200000 -0.070531 -0.618748 -222 2.210000 -0.064469 -0.593489 -223 2.220000 -0.058662 -0.567883 -224 2.230000 -0.053113 -0.541946 -225 2.240000 -0.047824 -0.515692 -226 2.250000 -0.042800 -0.489137 -227 2.260000 -0.038043 -0.462296 -228 2.270000 -0.033555 -0.435185 -229 2.280000 -0.029340 -0.407820 -230 2.290000 -0.025399 -0.380217 -231 2.300000 -0.021736 -0.352392 -232 2.310000 -0.018352 -0.324362 -233 2.320000 -0.015250 -0.296141 -234 2.330000 -0.012430 -0.267748 -235 2.340000 -0.009895 -0.239199 -236 2.350000 -0.007647 -0.210510 -237 2.360000 -0.005685 -0.181697 -238 2.370000 -0.004013 -0.152779 -239 2.380000 -0.002630 -0.123772 -240 2.390000 -0.001538 -0.094692 -241 2.400000 -0.000736 -0.065557 -242 2.410000 -0.000227 -0.036384 -243 2.420000 -0.000009 -0.007189 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.4 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999928 -0.018978 -115 1.140000 -0.999613 -0.044145 -116 1.150000 -0.999046 -0.069290 -117 1.160000 -0.998227 -0.094400 -118 1.170000 -0.997158 -0.119462 -119 1.180000 -0.995838 -0.144464 -120 1.190000 -0.994269 -0.169394 -121 1.200000 -0.992451 -0.194238 -122 1.210000 -0.990384 -0.218985 -123 1.220000 -0.988071 -0.243621 -124 1.230000 -0.985512 -0.268134 -125 1.240000 -0.982709 -0.292513 -126 1.250000 -0.979663 -0.316744 -127 1.260000 -0.976375 -0.340816 -128 1.270000 -0.972847 -0.364716 -129 1.280000 -0.969081 -0.388432 -130 1.290000 -0.965079 -0.411953 -131 1.300000 -0.960843 -0.435266 -132 1.310000 -0.956374 -0.458361 -133 1.320000 -0.951676 -0.481224 -134 1.330000 -0.946751 -0.503845 -135 1.340000 -0.941600 -0.526213 -136 1.350000 -0.936227 -0.548315 -137 1.360000 -0.930635 -0.570142 -138 1.370000 -0.924825 -0.591681 -139 1.380000 -0.918802 -0.612922 -140 1.390000 -0.912568 -0.633855 -141 1.400000 -0.906126 -0.654469 -142 1.410000 -0.899480 -0.674753 -143 1.420000 -0.892632 -0.694697 -144 1.430000 -0.885587 -0.714291 -145 1.440000 -0.878347 -0.733526 -146 1.450000 -0.870918 -0.752392 -147 1.460000 -0.863301 -0.770878 -148 1.470000 -0.855501 -0.788977 -149 1.480000 -0.847523 -0.806678 -150 1.490000 -0.839369 -0.823973 -151 1.500000 -0.831045 -0.840853 -152 1.510000 -0.822553 -0.857310 -153 1.520000 -0.813900 -0.873335 -154 1.530000 -0.805088 -0.888920 -155 1.540000 -0.796123 -0.904058 -156 1.550000 -0.787009 -0.918740 -157 1.560000 -0.777750 -0.932960 -158 1.570000 -0.768351 -0.946710 -159 1.580000 -0.758817 -0.959983 -160 1.590000 -0.749153 -0.972773 -161 1.600000 -0.739363 -0.985073 -162 1.610000 -0.729453 -0.996878 -163 1.620000 -0.719427 -1.008180 -164 1.630000 -0.709291 -1.018974 -165 1.640000 -0.699050 -1.029256 -166 1.650000 -0.688708 -1.039019 -167 1.660000 -0.678271 -1.048259 -168 1.670000 -0.667744 -1.056971 -169 1.680000 -0.657133 -1.065151 -170 1.690000 -0.646443 -1.072795 -171 1.700000 -0.635679 -1.079898 -172 1.710000 -0.624847 -1.086458 -173 1.720000 -0.613952 -1.092471 -174 1.730000 -0.602999 -1.097933 -175 1.740000 -0.591995 -1.102843 -176 1.750000 -0.580944 -1.107197 -177 1.760000 -0.569853 -1.110994 -178 1.770000 -0.558726 -1.114231 -179 1.780000 -0.547570 -1.116908 -180 1.790000 -0.536390 -1.119022 -181 1.800000 -0.525192 -1.120572 -182 1.810000 -0.513981 -1.121559 -183 1.820000 -0.502762 -1.121980 -184 1.830000 -0.491543 -1.121837 -185 1.840000 -0.480328 -1.121129 -186 1.850000 -0.469122 -1.119856 -187 1.860000 -0.457932 -1.118019 -188 1.870000 -0.446764 -1.115620 -189 1.880000 -0.435622 -1.112658 -190 1.890000 -0.424512 -1.109137 -191 1.900000 -0.413441 -1.105056 -192 1.910000 -0.402413 -1.100420 -193 1.920000 -0.391434 -1.095229 -194 1.930000 -0.380510 -1.089487 -195 1.940000 -0.369646 -1.083196 -196 1.950000 -0.358848 -1.076360 -197 1.960000 -0.348121 -1.068982 -198 1.970000 -0.337470 -1.061066 -199 1.980000 -0.326902 -1.052615 -200 1.990000 -0.316420 -1.043634 -201 2.000000 -0.306031 -1.034128 -202 2.010000 -0.295739 -1.024101 -203 2.020000 -0.285550 -1.013559 -204 2.030000 -0.275470 -1.002506 -205 2.040000 -0.265502 -0.990948 -206 2.050000 -0.255652 -0.978892 -207 2.060000 -0.245926 -0.966342 -208 2.070000 -0.236327 -0.953306 -209 2.080000 -0.226861 -0.939790 -210 2.090000 -0.217533 -0.925800 -211 2.100000 -0.208347 -0.911345 -212 2.110000 -0.199307 -0.896430 -213 2.120000 -0.190420 -0.881064 -214 2.130000 -0.181688 -0.865255 -215 2.140000 -0.173116 -0.849010 -216 2.150000 -0.164709 -0.832337 -217 2.160000 -0.156471 -0.815245 -218 2.170000 -0.148405 -0.797743 -219 2.180000 -0.140517 -0.779839 -220 2.190000 -0.132810 -0.761542 -221 2.200000 -0.125288 -0.742862 -222 2.210000 -0.117954 -0.723808 -223 2.220000 -0.110813 -0.704390 -224 2.230000 -0.103867 -0.684616 -225 2.240000 -0.097121 -0.664498 -226 2.250000 -0.090578 -0.644046 -227 2.260000 -0.084242 -0.623269 -228 2.270000 -0.078114 -0.602178 -229 2.280000 -0.072199 -0.580784 -230 2.290000 -0.066499 -0.559098 -231 2.300000 -0.061018 -0.537130 -232 2.310000 -0.055758 -0.514892 -233 2.320000 -0.050721 -0.492394 -234 2.330000 -0.045911 -0.469648 -235 2.340000 -0.041329 -0.446666 -236 2.350000 -0.036978 -0.423459 -237 2.360000 -0.032860 -0.400039 -238 2.370000 -0.028978 -0.376418 -239 2.380000 -0.025333 -0.352606 -240 2.390000 -0.021926 -0.328618 -241 2.400000 -0.018761 -0.304464 -242 2.410000 -0.015838 -0.280156 -243 2.420000 -0.013158 -0.255707 -244 2.430000 -0.010724 -0.231130 -245 2.440000 -0.008536 -0.206436 -246 2.450000 -0.006596 -0.181639 -247 2.460000 -0.004903 -0.156750 -248 2.470000 -0.003461 -0.131782 -249 2.480000 -0.002268 -0.106747 -250 2.490000 -0.001326 -0.081659 -251 2.500000 -0.000635 -0.056530 -252 2.510000 -0.000195 -0.031372 -253 2.520000 -0.000008 -0.006199 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.5 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999938 -0.016532 -115 1.140000 -0.999663 -0.038456 -116 1.150000 -0.999169 -0.060364 -117 1.160000 -0.998456 -0.082245 -118 1.170000 -0.997524 -0.104090 -119 1.180000 -0.996374 -0.125890 -120 1.190000 -0.995006 -0.147634 -121 1.200000 -0.993421 -0.169313 -122 1.210000 -0.991620 -0.190918 -123 1.220000 -0.989603 -0.212440 -124 1.230000 -0.987372 -0.233868 -125 1.240000 -0.984926 -0.255194 -126 1.250000 -0.982268 -0.276407 -127 1.260000 -0.979399 -0.297500 -128 1.270000 -0.976319 -0.318462 -129 1.280000 -0.973030 -0.339284 -130 1.290000 -0.969533 -0.359958 -131 1.300000 -0.965831 -0.380473 -132 1.310000 -0.961925 -0.400822 -133 1.320000 -0.957815 -0.420995 -134 1.330000 -0.953505 -0.440983 -135 1.340000 -0.948996 -0.460778 -136 1.350000 -0.944290 -0.480371 -137 1.360000 -0.939390 -0.499753 -138 1.370000 -0.934296 -0.518915 -139 1.380000 -0.929012 -0.537851 -140 1.390000 -0.923540 -0.556550 -141 1.400000 -0.917882 -0.575005 -142 1.410000 -0.912041 -0.593208 -143 1.420000 -0.906019 -0.611151 -144 1.430000 -0.899818 -0.628825 -145 1.440000 -0.893443 -0.646224 -146 1.450000 -0.886895 -0.663339 -147 1.460000 -0.880177 -0.680164 -148 1.470000 -0.873293 -0.696690 -149 1.480000 -0.866244 -0.712910 -150 1.490000 -0.859035 -0.728818 -151 1.500000 -0.851669 -0.744406 -152 1.510000 -0.844148 -0.759668 -153 1.520000 -0.836477 -0.774596 -154 1.530000 -0.828658 -0.789184 -155 1.540000 -0.820694 -0.803427 -156 1.550000 -0.812590 -0.817317 -157 1.560000 -0.804349 -0.830848 -158 1.570000 -0.795975 -0.844015 -159 1.580000 -0.787470 -0.856812 -160 1.590000 -0.778840 -0.869233 -161 1.600000 -0.770087 -0.881273 -162 1.610000 -0.761215 -0.892926 -163 1.620000 -0.752229 -0.904188 -164 1.630000 -0.743133 -0.915053 -165 1.640000 -0.733930 -0.925516 -166 1.650000 -0.724624 -0.935574 -167 1.660000 -0.715220 -0.945221 -168 1.670000 -0.705721 -0.954454 -169 1.680000 -0.696132 -0.963267 -170 1.690000 -0.686457 -0.971659 -171 1.700000 -0.676700 -0.979624 -172 1.710000 -0.666866 -0.987160 -173 1.720000 -0.656958 -0.994262 -174 1.730000 -0.646982 -1.000929 -175 1.740000 -0.636941 -1.007156 -176 1.750000 -0.626841 -1.012942 -177 1.760000 -0.616684 -1.018283 -178 1.770000 -0.606476 -1.023177 -179 1.780000 -0.596222 -1.027623 -180 1.790000 -0.585925 -1.031618 -181 1.800000 -0.575591 -1.035161 -182 1.810000 -0.565224 -1.038249 -183 1.820000 -0.554828 -1.040883 -184 1.830000 -0.544408 -1.043059 -185 1.840000 -0.533968 -1.044778 -186 1.850000 -0.523514 -1.046039 -187 1.860000 -0.513049 -1.046841 -188 1.870000 -0.502578 -1.047184 -189 1.880000 -0.492107 -1.047067 -190 1.890000 -0.481638 -1.046491 -191 1.900000 -0.471178 -1.045456 -192 1.910000 -0.460731 -1.043963 -193 1.920000 -0.450301 -1.042011 -194 1.930000 -0.439892 -1.039603 -195 1.940000 -0.429510 -1.036739 -196 1.950000 -0.419159 -1.033419 -197 1.960000 -0.408843 -1.029647 -198 1.970000 -0.398567 -1.025423 -199 1.980000 -0.388336 -1.020749 -200 1.990000 -0.378154 -1.015627 -201 2.000000 -0.368025 -1.010060 -202 2.010000 -0.357954 -1.004050 -203 2.020000 -0.347946 -0.997599 -204 2.030000 -0.338004 -0.990711 -205 2.040000 -0.328133 -0.983389 -206 2.050000 -0.318337 -0.975635 -207 2.060000 -0.308622 -0.967453 -208 2.070000 -0.298990 -0.958846 -209 2.080000 -0.289446 -0.949819 -210 2.090000 -0.279995 -0.940376 -211 2.100000 -0.270640 -0.930520 -212 2.110000 -0.261386 -0.920255 -213 2.120000 -0.252236 -0.909588 -214 2.130000 -0.243195 -0.898521 -215 2.140000 -0.234267 -0.887060 -216 2.150000 -0.225455 -0.875210 -217 2.160000 -0.216764 -0.862976 -218 2.170000 -0.208197 -0.850363 -219 2.180000 -0.199758 -0.837378 -220 2.190000 -0.191451 -0.824025 -221 2.200000 -0.183279 -0.810311 -222 2.210000 -0.175246 -0.796241 -223 2.220000 -0.167355 -0.781822 -224 2.230000 -0.159610 -0.767060 -225 2.240000 -0.152015 -0.751962 -226 2.250000 -0.144572 -0.736534 -227 2.260000 -0.137285 -0.720783 -228 2.270000 -0.130158 -0.704715 -229 2.280000 -0.123192 -0.688339 -230 2.290000 -0.116392 -0.671661 -231 2.300000 -0.109760 -0.654688 -232 2.310000 -0.103299 -0.637427 -233 2.320000 -0.097012 -0.619888 -234 2.330000 -0.090902 -0.602076 -235 2.340000 -0.084972 -0.584000 -236 2.350000 -0.079223 -0.565668 -237 2.360000 -0.073659 -0.547088 -238 2.370000 -0.068282 -0.528268 -239 2.380000 -0.063095 -0.509216 -240 2.390000 -0.058099 -0.489941 -241 2.400000 -0.053296 -0.470451 -242 2.410000 -0.048690 -0.450755 -243 2.420000 -0.044282 -0.430861 -244 2.430000 -0.040074 -0.410778 -245 2.440000 -0.036067 -0.390515 -246 2.450000 -0.032264 -0.370080 -247 2.460000 -0.028666 -0.349483 -248 2.470000 -0.025275 -0.328733 -249 2.480000 -0.022092 -0.307839 -250 2.490000 -0.019118 -0.286809 -251 2.500000 -0.016356 -0.265654 -252 2.510000 -0.013806 -0.244382 -253 2.520000 -0.011469 -0.223004 -254 2.530000 -0.009346 -0.201527 -255 2.540000 -0.007439 -0.179962 -256 2.550000 -0.005747 -0.158318 -257 2.560000 -0.004272 -0.136604 -258 2.570000 -0.003015 -0.114831 -259 2.580000 -0.001976 -0.093007 -260 2.590000 -0.001155 -0.071142 -261 2.600000 -0.000553 -0.049247 -262 2.610000 -0.000170 -0.027329 -263 2.620000 -0.000007 -0.005400 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.6 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999945 -0.014530 -115 1.140000 -0.999704 -0.033800 -116 1.150000 -0.999269 -0.053058 -117 1.160000 -0.998642 -0.072295 -118 1.170000 -0.997823 -0.091504 -119 1.180000 -0.996813 -0.110678 -120 1.190000 -0.995610 -0.129809 -121 1.200000 -0.994217 -0.148890 -122 1.210000 -0.992632 -0.167914 -123 1.220000 -0.990858 -0.186872 -124 1.230000 -0.988895 -0.205759 -125 1.240000 -0.986744 -0.224567 -126 1.250000 -0.984404 -0.243288 -127 1.260000 -0.981878 -0.261915 -128 1.270000 -0.979166 -0.280441 -129 1.280000 -0.976270 -0.298859 -130 1.290000 -0.973189 -0.317162 -131 1.300000 -0.969927 -0.335343 -132 1.310000 -0.966483 -0.353394 -133 1.320000 -0.962859 -0.371309 -134 1.330000 -0.959057 -0.389081 -135 1.340000 -0.955078 -0.406703 -136 1.350000 -0.950924 -0.424169 -137 1.360000 -0.946595 -0.441470 -138 1.370000 -0.942095 -0.458602 -139 1.380000 -0.937424 -0.475556 -140 1.390000 -0.932584 -0.492328 -141 1.400000 -0.927578 -0.508909 -142 1.410000 -0.922407 -0.525294 -143 1.420000 -0.917073 -0.541477 -144 1.430000 -0.911578 -0.557451 -145 1.440000 -0.905925 -0.573211 -146 1.450000 -0.900115 -0.588749 -147 1.460000 -0.894150 -0.604060 -148 1.470000 -0.888034 -0.619138 -149 1.480000 -0.881768 -0.633978 -150 1.490000 -0.875355 -0.648573 -151 1.500000 -0.868798 -0.662918 -152 1.510000 -0.862098 -0.677008 -153 1.520000 -0.855258 -0.690836 -154 1.530000 -0.848282 -0.704399 -155 1.540000 -0.841171 -0.717689 -156 1.550000 -0.833929 -0.730703 -157 1.560000 -0.826558 -0.743436 -158 1.570000 -0.819061 -0.755882 -159 1.580000 -0.811442 -0.768036 -160 1.590000 -0.803702 -0.779894 -161 1.600000 -0.795845 -0.791452 -162 1.610000 -0.787874 -0.802704 -163 1.620000 -0.779792 -0.813647 -164 1.630000 -0.771602 -0.824276 -165 1.640000 -0.763307 -0.834588 -166 1.650000 -0.754911 -0.844578 -167 1.660000 -0.746417 -0.854242 -168 1.670000 -0.737827 -0.863577 -169 1.680000 -0.729146 -0.872579 -170 1.690000 -0.720377 -0.881244 -171 1.700000 -0.711522 -0.889570 -172 1.710000 -0.702587 -0.897553 -173 1.720000 -0.693573 -0.905190 -174 1.730000 -0.684484 -0.912478 -175 1.740000 -0.675324 -0.919414 -176 1.750000 -0.666097 -0.925995 -177 1.760000 -0.656805 -0.932220 -178 1.770000 -0.647454 -0.938085 -179 1.780000 -0.638045 -0.943589 -180 1.790000 -0.628583 -0.948729 -181 1.800000 -0.619072 -0.953503 -182 1.810000 -0.609514 -0.957909 -183 1.820000 -0.599915 -0.961947 -184 1.830000 -0.590277 -0.965613 -185 1.840000 -0.580604 -0.968907 -186 1.850000 -0.570900 -0.971828 -187 1.860000 -0.561168 -0.974373 -188 1.870000 -0.551413 -0.976544 -189 1.880000 -0.541639 -0.978338 -190 1.890000 -0.531848 -0.979754 -191 1.900000 -0.522045 -0.980793 -192 1.910000 -0.512233 -0.981454 -193 1.920000 -0.502417 -0.981736 -194 1.930000 -0.492600 -0.981640 -195 1.940000 -0.482786 -0.981166 -196 1.950000 -0.472978 -0.980313 -197 1.960000 -0.463181 -0.979082 -198 1.970000 -0.453397 -0.977474 -199 1.980000 -0.443632 -0.975489 -200 1.990000 -0.433889 -0.973128 -201 2.000000 -0.424171 -0.970392 -202 2.010000 -0.414482 -0.967282 -203 2.020000 -0.404827 -0.963798 -204 2.030000 -0.395208 -0.959944 -205 2.040000 -0.385629 -0.955719 -206 2.050000 -0.376094 -0.951125 -207 2.060000 -0.366608 -0.946165 -208 2.070000 -0.357172 -0.940841 -209 2.080000 -0.347792 -0.935153 -210 2.090000 -0.338471 -0.929105 -211 2.100000 -0.329211 -0.922699 -212 2.110000 -0.320018 -0.915937 -213 2.120000 -0.310894 -0.908822 -214 2.130000 -0.301842 -0.901357 -215 2.140000 -0.292868 -0.893544 -216 2.150000 -0.283973 -0.885387 -217 2.160000 -0.275161 -0.876888 -218 2.170000 -0.266436 -0.868051 -219 2.180000 -0.257801 -0.858880 -220 2.190000 -0.249260 -0.849377 -221 2.200000 -0.240815 -0.839548 -222 2.210000 -0.232470 -0.829394 -223 2.220000 -0.224228 -0.818921 -224 2.230000 -0.216092 -0.808132 -225 2.240000 -0.208066 -0.797031 -226 2.250000 -0.200153 -0.785623 -227 2.260000 -0.192355 -0.773912 -228 2.270000 -0.184676 -0.761903 -229 2.280000 -0.177118 -0.749600 -230 2.290000 -0.169684 -0.737009 -231 2.300000 -0.162379 -0.724133 -232 2.310000 -0.155203 -0.710977 -233 2.320000 -0.148160 -0.697548 -234 2.330000 -0.141253 -0.683850 -235 2.340000 -0.134484 -0.669888 -236 2.350000 -0.127856 -0.655668 -237 2.360000 -0.121371 -0.641196 -238 2.370000 -0.115033 -0.626476 -239 2.380000 -0.108843 -0.611514 -240 2.390000 -0.102803 -0.596317 -241 2.400000 -0.096917 -0.580890 -242 2.410000 -0.091186 -0.565239 -243 2.420000 -0.085613 -0.549370 -244 2.430000 -0.080199 -0.533289 -245 2.440000 -0.074948 -0.517002 -246 2.450000 -0.069860 -0.500517 -247 2.460000 -0.064938 -0.483838 -248 2.470000 -0.060184 -0.466973 -249 2.480000 -0.055599 -0.449928 -250 2.490000 -0.051186 -0.432709 -251 2.500000 -0.046946 -0.415323 -252 2.510000 -0.042880 -0.397778 -253 2.520000 -0.038991 -0.380079 -254 2.530000 -0.035279 -0.362233 -255 2.540000 -0.031746 -0.344248 -256 2.550000 -0.028394 -0.326130 -257 2.560000 -0.025224 -0.307887 -258 2.570000 -0.022237 -0.289525 -259 2.580000 -0.019434 -0.271051 -260 2.590000 -0.016816 -0.252472 -261 2.600000 -0.014385 -0.233797 -262 2.610000 -0.012141 -0.215031 -263 2.620000 -0.010085 -0.196182 -264 2.630000 -0.008217 -0.177258 -265 2.640000 -0.006540 -0.158265 -266 2.650000 -0.005052 -0.139211 -267 2.660000 -0.003756 -0.120104 -268 2.670000 -0.002650 -0.100950 -269 2.680000 -0.001737 -0.081757 -270 2.690000 -0.001015 -0.062533 -271 2.700000 -0.000486 -0.043285 -272 2.710000 -0.000150 -0.024020 -273 2.720000 -0.000006 -0.004746 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.7 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999951 -0.012871 -115 1.140000 -0.999737 -0.029942 -116 1.150000 -0.999353 -0.047002 -117 1.160000 -0.998797 -0.064046 -118 1.170000 -0.998072 -0.081069 -119 1.180000 -0.997176 -0.098064 -120 1.190000 -0.996111 -0.115025 -121 1.200000 -0.994876 -0.131947 -122 1.210000 -0.993472 -0.148824 -123 1.220000 -0.991899 -0.165650 -124 1.230000 -0.990159 -0.182419 -125 1.240000 -0.988251 -0.199127 -126 1.250000 -0.986177 -0.215766 -127 1.260000 -0.983936 -0.232332 -128 1.270000 -0.981530 -0.248818 -129 1.280000 -0.978960 -0.265219 -130 1.290000 -0.976226 -0.281530 -131 1.300000 -0.973330 -0.297744 -132 1.310000 -0.970272 -0.313857 -133 1.320000 -0.967053 -0.329863 -134 1.330000 -0.963675 -0.345756 -135 1.340000 -0.960138 -0.361531 -136 1.350000 -0.956445 -0.377182 -137 1.360000 -0.952595 -0.392705 -138 1.370000 -0.948591 -0.408094 -139 1.380000 -0.944434 -0.423343 -140 1.390000 -0.940125 -0.438448 -141 1.400000 -0.935665 -0.453403 -142 1.410000 -0.931057 -0.468203 -143 1.420000 -0.926302 -0.482843 -144 1.430000 -0.921401 -0.497318 -145 1.440000 -0.916356 -0.511624 -146 1.450000 -0.911169 -0.525754 -147 1.460000 -0.905841 -0.539706 -148 1.470000 -0.900375 -0.553472 -149 1.480000 -0.894773 -0.567050 -150 1.490000 -0.889035 -0.580435 -151 1.500000 -0.883165 -0.593621 -152 1.510000 -0.877163 -0.606604 -153 1.520000 -0.871033 -0.619380 -154 1.530000 -0.864776 -0.631945 -155 1.540000 -0.858395 -0.644294 -156 1.550000 -0.851891 -0.656422 -157 1.560000 -0.845267 -0.668327 -158 1.570000 -0.838526 -0.680003 -159 1.580000 -0.831668 -0.691448 -160 1.590000 -0.824697 -0.702656 -161 1.600000 -0.817616 -0.713624 -162 1.610000 -0.810426 -0.724348 -163 1.620000 -0.803130 -0.734825 -164 1.630000 -0.795730 -0.745051 -165 1.640000 -0.788229 -0.755023 -166 1.650000 -0.780630 -0.764737 -167 1.660000 -0.772936 -0.774189 -168 1.670000 -0.765148 -0.783378 -169 1.680000 -0.757269 -0.792298 -170 1.690000 -0.749302 -0.800948 -171 1.700000 -0.741251 -0.809325 -172 1.710000 -0.733117 -0.817425 -173 1.720000 -0.724903 -0.825246 -174 1.730000 -0.716613 -0.832786 -175 1.740000 -0.708249 -0.840041 -176 1.750000 -0.699813 -0.847009 -177 1.760000 -0.691309 -0.853687 -178 1.770000 -0.682740 -0.860075 -179 1.780000 -0.674109 -0.866168 -180 1.790000 -0.665418 -0.871966 -181 1.800000 -0.656670 -0.877466 -182 1.810000 -0.647870 -0.882666 -183 1.820000 -0.639018 -0.887565 -184 1.830000 -0.630119 -0.892161 -185 1.840000 -0.621176 -0.896452 -186 1.850000 -0.612191 -0.900437 -187 1.860000 -0.603168 -0.904114 -188 1.870000 -0.594110 -0.907483 -189 1.880000 -0.585020 -0.910542 -190 1.890000 -0.575900 -0.913290 -191 1.900000 -0.566755 -0.915726 -192 1.910000 -0.557587 -0.917849 -193 1.920000 -0.548399 -0.919659 -194 1.930000 -0.539195 -0.921155 -195 1.940000 -0.529977 -0.922336 -196 1.950000 -0.520749 -0.923202 -197 1.960000 -0.511514 -0.923753 -198 1.970000 -0.502275 -0.923988 -199 1.980000 -0.493035 -0.923908 -200 1.990000 -0.483798 -0.923513 -201 2.000000 -0.474566 -0.922802 -202 2.010000 -0.465343 -0.921776 -203 2.020000 -0.456132 -0.920435 -204 2.030000 -0.446935 -0.918779 -205 2.040000 -0.437757 -0.916810 -206 2.050000 -0.428600 -0.914528 -207 2.060000 -0.419467 -0.911934 -208 2.070000 -0.410362 -0.909028 -209 2.080000 -0.401288 -0.905812 -210 2.090000 -0.392247 -0.902286 -211 2.100000 -0.383243 -0.898453 -212 2.110000 -0.374279 -0.894312 -213 2.120000 -0.365358 -0.889866 -214 2.130000 -0.356483 -0.885116 -215 2.140000 -0.347657 -0.880064 -216 2.150000 -0.338883 -0.874712 -217 2.160000 -0.330163 -0.869060 -218 2.170000 -0.321502 -0.863112 -219 2.180000 -0.312902 -0.856869 -220 2.190000 -0.304366 -0.850334 -221 2.200000 -0.295896 -0.843508 -222 2.210000 -0.287497 -0.836394 -223 2.220000 -0.279170 -0.828994 -224 2.230000 -0.270918 -0.821312 -225 2.240000 -0.262744 -0.813348 -226 2.250000 -0.254652 -0.805108 -227 2.260000 -0.246643 -0.796592 -228 2.270000 -0.238721 -0.787804 -229 2.280000 -0.230888 -0.778747 -230 2.290000 -0.223147 -0.769424 -231 2.300000 -0.215500 -0.759838 -232 2.310000 -0.207951 -0.749993 -233 2.320000 -0.200501 -0.739892 -234 2.330000 -0.193154 -0.729538 -235 2.340000 -0.185911 -0.718935 -236 2.350000 -0.178776 -0.708087 -237 2.360000 -0.171750 -0.696996 -238 2.370000 -0.164837 -0.685668 -239 2.380000 -0.158038 -0.674105 -240 2.390000 -0.151356 -0.662313 -241 2.400000 -0.144792 -0.650294 -242 2.410000 -0.138350 -0.638053 -243 2.420000 -0.132032 -0.625594 -244 2.430000 -0.125839 -0.612921 -245 2.440000 -0.119774 -0.600039 -246 2.450000 -0.113839 -0.586953 -247 2.460000 -0.108036 -0.573665 -248 2.470000 -0.102366 -0.560182 -249 2.480000 -0.096833 -0.546508 -250 2.490000 -0.091437 -0.532647 -251 2.500000 -0.086181 -0.518604 -252 2.510000 -0.081065 -0.504384 -253 2.520000 -0.076093 -0.489991 -254 2.530000 -0.071266 -0.475432 -255 2.540000 -0.066585 -0.460710 -256 2.550000 -0.062052 -0.445831 -257 2.560000 -0.057669 -0.430799 -258 2.570000 -0.053437 -0.415620 -259 2.580000 -0.049357 -0.400300 -260 2.590000 -0.045431 -0.384842 -261 2.600000 -0.041661 -0.369254 -262 2.610000 -0.038047 -0.353539 -263 2.620000 -0.034591 -0.337703 -264 2.630000 -0.031293 -0.321752 -265 2.640000 -0.028156 -0.305692 -266 2.650000 -0.025180 -0.289526 -267 2.660000 -0.022366 -0.273262 -268 2.670000 -0.019715 -0.256905 -269 2.680000 -0.017228 -0.240460 -270 2.690000 -0.014906 -0.223933 -271 2.700000 -0.012749 -0.207329 -272 2.710000 -0.010759 -0.190654 -273 2.720000 -0.008937 -0.173915 -274 2.730000 -0.007281 -0.157116 -275 2.740000 -0.005794 -0.140263 -276 2.750000 -0.004476 -0.123363 -277 2.760000 -0.003327 -0.106420 -278 2.770000 -0.002348 -0.089441 -279 2.780000 -0.001539 -0.072431 -280 2.790000 -0.000899 -0.055397 -281 2.800000 -0.000431 -0.038344 -282 2.810000 -0.000133 -0.021278 -283 2.820000 -0.000005 -0.004204 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.8 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999957 -0.011481 -115 1.140000 -0.999766 -0.026708 -116 1.150000 -0.999423 -0.041927 -117 1.160000 -0.998927 -0.057133 -118 1.170000 -0.998280 -0.072321 -119 1.180000 -0.997481 -0.087488 -120 1.190000 -0.996530 -0.102628 -121 1.200000 -0.995428 -0.117737 -122 1.210000 -0.994176 -0.132810 -123 1.220000 -0.992772 -0.147842 -124 1.230000 -0.991219 -0.162830 -125 1.240000 -0.989516 -0.177768 -126 1.250000 -0.987664 -0.192651 -127 1.260000 -0.985663 -0.207476 -128 1.270000 -0.983515 -0.222238 -129 1.280000 -0.981219 -0.236932 -130 1.290000 -0.978776 -0.251554 -131 1.300000 -0.976188 -0.266099 -132 1.310000 -0.973454 -0.280564 -133 1.320000 -0.970577 -0.294942 -134 1.330000 -0.967556 -0.309231 -135 1.340000 -0.964393 -0.323426 -136 1.350000 -0.961088 -0.337522 -137 1.360000 -0.957642 -0.351516 -138 1.370000 -0.954058 -0.365402 -139 1.380000 -0.950335 -0.379177 -140 1.390000 -0.946475 -0.392837 -141 1.400000 -0.942478 -0.406376 -142 1.410000 -0.938347 -0.419793 -143 1.420000 -0.934083 -0.433081 -144 1.430000 -0.929686 -0.446237 -145 1.440000 -0.925159 -0.459257 -146 1.450000 -0.920502 -0.472138 -147 1.460000 -0.915716 -0.484875 -148 1.470000 -0.910805 -0.497464 -149 1.480000 -0.905768 -0.509901 -150 1.490000 -0.900607 -0.522183 -151 1.500000 -0.895325 -0.534306 -152 1.510000 -0.889922 -0.546266 -153 1.520000 -0.884400 -0.558060 -154 1.530000 -0.878761 -0.569684 -155 1.540000 -0.873007 -0.581134 -156 1.550000 -0.867139 -0.592408 -157 1.560000 -0.861159 -0.603501 -158 1.570000 -0.855069 -0.614410 -159 1.580000 -0.848872 -0.625132 -160 1.590000 -0.842567 -0.635663 -161 1.600000 -0.836159 -0.646001 -162 1.610000 -0.829648 -0.656142 -163 1.620000 -0.823037 -0.666083 -164 1.630000 -0.816327 -0.675822 -165 1.640000 -0.809521 -0.685354 -166 1.650000 -0.802621 -0.694678 -167 1.660000 -0.795628 -0.703790 -168 1.670000 -0.788546 -0.712688 -169 1.680000 -0.781375 -0.721368 -170 1.690000 -0.774119 -0.729829 -171 1.700000 -0.766779 -0.738068 -172 1.710000 -0.759358 -0.746081 -173 1.720000 -0.751858 -0.753868 -174 1.730000 -0.744282 -0.761425 -175 1.740000 -0.736631 -0.768750 -176 1.750000 -0.728908 -0.775840 -177 1.760000 -0.721115 -0.782695 -178 1.770000 -0.713254 -0.789311 -179 1.780000 -0.705329 -0.795686 -180 1.790000 -0.697341 -0.801819 -181 1.800000 -0.689294 -0.807708 -182 1.810000 -0.681188 -0.813351 -183 1.820000 -0.673027 -0.818746 -184 1.830000 -0.664814 -0.823892 -185 1.840000 -0.656550 -0.828787 -186 1.850000 -0.648239 -0.833429 -187 1.860000 -0.639883 -0.837818 -188 1.870000 -0.631484 -0.841951 -189 1.880000 -0.623045 -0.845828 -190 1.890000 -0.614568 -0.849447 -191 1.900000 -0.606056 -0.852807 -192 1.910000 -0.597513 -0.855908 -193 1.920000 -0.588939 -0.858748 -194 1.930000 -0.580339 -0.861326 -195 1.940000 -0.571714 -0.863642 -196 1.950000 -0.563067 -0.865695 -197 1.960000 -0.554401 -0.867484 -198 1.970000 -0.545718 -0.869009 -199 1.980000 -0.537021 -0.870269 -200 1.990000 -0.528313 -0.871264 -201 2.000000 -0.519597 -0.871994 -202 2.010000 -0.510874 -0.872458 -203 2.020000 -0.502149 -0.872657 -204 2.030000 -0.493422 -0.872589 -205 2.040000 -0.484698 -0.872256 -206 2.050000 -0.475978 -0.871657 -207 2.060000 -0.467265 -0.870792 -208 2.070000 -0.458563 -0.869663 -209 2.080000 -0.449873 -0.868268 -210 2.090000 -0.441198 -0.866609 -211 2.100000 -0.432542 -0.864686 -212 2.110000 -0.423906 -0.862499 -213 2.120000 -0.415293 -0.860050 -214 2.130000 -0.406705 -0.857339 -215 2.140000 -0.398147 -0.854367 -216 2.150000 -0.389619 -0.851134 -217 2.160000 -0.381125 -0.847642 -218 2.170000 -0.372667 -0.843892 -219 2.180000 -0.364248 -0.839885 -220 2.190000 -0.355870 -0.835622 -221 2.200000 -0.347536 -0.831105 -222 2.210000 -0.339249 -0.826334 -223 2.220000 -0.331010 -0.821311 -224 2.230000 -0.322824 -0.816039 -225 2.240000 -0.314691 -0.810518 -226 2.250000 -0.306614 -0.804750 -227 2.260000 -0.298596 -0.798737 -228 2.270000 -0.290640 -0.792480 -229 2.280000 -0.282748 -0.785982 -230 2.290000 -0.274921 -0.779245 -231 2.300000 -0.267163 -0.772270 -232 2.310000 -0.259477 -0.765061 -233 2.320000 -0.251863 -0.757618 -234 2.330000 -0.244325 -0.749944 -235 2.340000 -0.236865 -0.742042 -236 2.350000 -0.229485 -0.733914 -237 2.360000 -0.222187 -0.725562 -238 2.370000 -0.214974 -0.716989 -239 2.380000 -0.207848 -0.708198 -240 2.390000 -0.200811 -0.699191 -241 2.400000 -0.193865 -0.689971 -242 2.410000 -0.187012 -0.680541 -243 2.420000 -0.180255 -0.670904 -244 2.430000 -0.173595 -0.661062 -245 2.440000 -0.167034 -0.651019 -246 2.450000 -0.160575 -0.640778 -247 2.460000 -0.154220 -0.630342 -248 2.470000 -0.147969 -0.619713 -249 2.480000 -0.141826 -0.608896 -250 2.490000 -0.135792 -0.597893 -251 2.500000 -0.129869 -0.586708 -252 2.510000 -0.124058 -0.575344 -253 2.520000 -0.118362 -0.563805 -254 2.530000 -0.112783 -0.552095 -255 2.540000 -0.107321 -0.540216 -256 2.550000 -0.101979 -0.528173 -257 2.560000 -0.096758 -0.515968 -258 2.570000 -0.091660 -0.503607 -259 2.580000 -0.086686 -0.491092 -260 2.590000 -0.081839 -0.478428 -261 2.600000 -0.077118 -0.465618 -262 2.610000 -0.072527 -0.452666 -263 2.620000 -0.068066 -0.439576 -264 2.630000 -0.063736 -0.426352 -265 2.640000 -0.059539 -0.412998 -266 2.650000 -0.055476 -0.399519 -267 2.660000 -0.051549 -0.385918 -268 2.670000 -0.047758 -0.372199 -269 2.680000 -0.044105 -0.358367 -270 2.690000 -0.040591 -0.344426 -271 2.700000 -0.037217 -0.330380 -272 2.710000 -0.033984 -0.316233 -273 2.720000 -0.030893 -0.301990 -274 2.730000 -0.027945 -0.287655 -275 2.740000 -0.025140 -0.273232 -276 2.750000 -0.022480 -0.258726 -277 2.760000 -0.019966 -0.244141 -278 2.770000 -0.017598 -0.229482 -279 2.780000 -0.015376 -0.214753 -280 2.790000 -0.013303 -0.199959 -281 2.800000 -0.011377 -0.185103 -282 2.810000 -0.009601 -0.170192 -283 2.820000 -0.007974 -0.155228 -284 2.830000 -0.006496 -0.140217 -285 2.840000 -0.005170 -0.125164 -286 2.850000 -0.003993 -0.110072 -287 2.860000 -0.002968 -0.094947 -288 2.870000 -0.002095 -0.079793 -289 2.880000 -0.001372 -0.064614 -290 2.890000 -0.000802 -0.049416 -291 2.900000 -0.000384 -0.034203 -292 2.910000 -0.000118 -0.018979 -293 2.920000 -0.000005 -0.003750 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.min deleted file mode 100644 index e6177f9937..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.min +++ /dev/null @@ -1,21 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz -thermo_style custom step pe etotal vol epair ebond eangle -thermo 40 # time interval for printing out "thermo" data - -minimize 1.0e-7 1.0e-9 100000 300000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.npt deleted file mode 100644 index b305e1d590..0000000000 --- a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/run.in.npt +++ /dev/null @@ -1,58 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example may require additional features and bug fixes for LAMMPS. -# Be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 2) Unpack it -# 3) copy the .cpp and .h files to the src folding of your lammps installation. -# 4) Compile LAMMPS. -# -# (If LAMMPS complains about an "Invalid pair_style" -# then you made a mistake in the instructions above.) -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.01 -dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 200 # time interval for printing out "thermo" data - -velocity all create 1.1 12345 - -fix fxlan all langevin 1.1 1.1 50.0 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - -# Note: The temperature is 1.1*ε -# (ε = "epsilon" used by the coarse-grained lipid) -# Note: The langevin damping parameter is now "50.0" in units of time -# (which are (m/(ε*σ^2))^(1/2) because we are using "units lj" -# This is grossly underdamped compared to the real system, -# but it leads to more efficient sampling.) -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -run 5000000 - -write_data system_after_npt.data - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/README.txt deleted file mode 100644 index e5f1544eab..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/README.txt +++ /dev/null @@ -1,33 +0,0 @@ -# This directory contains examples of how to run a short simulation of a -# coarse-grained protein-like polymer, folding in the presence and absence of -# a chaperone (modeled as an attractive or repulsie spherical shell). -# -# The protein models and the chaperone models are described and used here: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# ...and also here: -# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006) -# -# (In the "frustrated+minichaperone" directory, the protein is -# placed outside the chaperone sphere, as opposed to inside.) -# -# -------- REQUIREMENTS: --------- -# 1) These examples require the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) They also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files in each directory. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.txt deleted file mode 100644 index 63517aa125..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.txt +++ /dev/null @@ -1,32 +0,0 @@ -# This directory demonstrates how to run a long simulation of -# the "frustrated" coarse-grained protein confined in a frustrated -# coarse-grained chaperonin (R=6, h=0.475) as described in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# -# Note: If you want to use a "hydrophilic" chaperone (with h=0.0 -# instead of h=0.475), then replace the word "CHAP_INTERIOR_H0.475" -# (at the end of "system.lt") with "CHAP_INTERIOR_H0" -# -# Because this process takes a long time (even with the help of the chaperone) -# I save the data relatively infrequently. -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh deleted file mode 100755 index d5ae1fe5a3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_mpi" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...). Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh deleted file mode 100755 index 042f73a287..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh +++ /dev/null @@ -1,24 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - cp -r table*.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg deleted file mode 100644 index 31853cd5ad..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/unfolded+chaperonin_t=508750tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/unfolded+chaperonin_t=508750tau_LR.jpg deleted file mode 100644 index fdc5c890b1..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/unfolded+chaperonin_t=508750tau_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt deleted file mode 100644 index e43026ba9f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated.lt +++ /dev/null @@ -1,216 +0,0 @@ -# This file defines the "frustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) - - -1beadFrustrated { - - # There are 3 atom types (referred to above as B, L, and N) - # Define their masses: - - write_once("Data Masses") { - @atom:B 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 - $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 - $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 - $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 - $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 - $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 - $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 - $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 - $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 - $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 - $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 - $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 - $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 - $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 - $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 - $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 - $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 - $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 - $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 - $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 - $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 - $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 - $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 - $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 - $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 - $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 - $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 - } - - # bond-ID bond-Type atom-ID atom-ID - - write('Data Bonds') { - $bond:b1 @bond:backbone $atom:a1 $atom:a2 - $bond:b2 @bond:backbone $atom:a2 $atom:a3 - $bond:b3 @bond:backbone $atom:a3 $atom:a4 - $bond:b4 @bond:backbone $atom:a4 $atom:a5 - $bond:b5 @bond:backbone $atom:a5 $atom:a6 - $bond:b6 @bond:backbone $atom:a6 $atom:a7 - $bond:b7 @bond:backbone $atom:a7 $atom:a8 - $bond:b8 @bond:backbone $atom:a8 $atom:a9 - $bond:b9 @bond:backbone $atom:a9 $atom:a10 - $bond:b10 @bond:backbone $atom:a10 $atom:a11 - $bond:b11 @bond:backbone $atom:a11 $atom:a12 - $bond:b12 @bond:backbone $atom:a12 $atom:a13 - $bond:b13 @bond:backbone $atom:a13 $atom:a14 - $bond:b14 @bond:backbone $atom:a14 $atom:a15 - $bond:b15 @bond:backbone $atom:a15 $atom:a16 - $bond:b16 @bond:backbone $atom:a16 $atom:a17 - $bond:b17 @bond:backbone $atom:a17 $atom:a18 - $bond:b18 @bond:backbone $atom:a18 $atom:a19 - $bond:b19 @bond:backbone $atom:a19 $atom:a20 - $bond:b20 @bond:backbone $atom:a20 $atom:a21 - $bond:b21 @bond:backbone $atom:a21 $atom:a22 - $bond:b22 @bond:backbone $atom:a22 $atom:a23 - $bond:b23 @bond:backbone $atom:a23 $atom:a24 - $bond:b24 @bond:backbone $atom:a24 $atom:a25 - $bond:b25 @bond:backbone $atom:a25 $atom:a26 - $bond:b26 @bond:backbone $atom:a26 $atom:a27 - } - - # (3-body) Angles are specified below - - # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. - # (These interactions are not determined by atom type.) - - # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID - - write('Data Dihedrals') { - - $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 - # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 - # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 - - $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 - # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 - - $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 - } - - # All consecutively bonded triplets of atoms same 3-body bond-angle - # interaction parameters. Of coarse, we could specify them all explicitly - # (as we did for the dihedrals above), but I wanted to show how to specify - # angles by atom type instead. (You can do this for dihedrals & impropers - # also.) - - # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type - - write_once('Data Angles By Type') { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # (The "*" is a wildcard character. I use "*" to denote any atom-type or - # bond-type which is defined within the current namespace: 1beadFrustrated) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 - pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 - pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 - } - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond-Type bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 100.0 1.0 - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # angle-Type anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 13.3333333333 105.0 - } - - - # We use tabular dihedral potentials to implement the dihedral forces. - # (Actually there is a way to use Fourier series, using multiple charmm - # style dihedral interactions, but it's slower and messier.) - - write_once("In Settings") { - # style file keyword - dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA - dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA - # No need to specify dihedral interactions in the turn regions. (none exist) - } - - write_once("In Settings") { - # Optional: define the atoms in the "proteins" group - group proteins type @atom:B - group proteins type @atom:L - group proteins type @atom:N - } - - # LAMMPS has many available force field styles (and atom styles). - # Here, we pick the ones which work well for this molecular model: - - write_once("In Init") { - # --- Default options for the "1BeadFrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid table spline 360 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - -} # 1beadFrustrated - - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt deleted file mode 100644 index 54e2de4376..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/1beadFrustrated_variants.lt +++ /dev/null @@ -1,85 +0,0 @@ -import "1beadFrustrated.lt" - - -# Alternate starting conformation (same molecule): - - -1beadMisfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated". - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876 - $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251 - $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085 - $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451 - $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135 - $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977 - $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409 - $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275 - $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938 - $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398 - $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186 - $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916 - $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704 - $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331 - $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056 - $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167 - $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633 - $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523 - $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791 - $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346 - $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555 - $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946 - $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493 - $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934 - $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086 - $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181 - $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868 - } - -} # 1beadMisfolded - - -1beadUnfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated" - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 - $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 - $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 - $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 - $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 - $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 - $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 - $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 - $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 - $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 - $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 - $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 - $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 - $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 - $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 - $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 - $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 - $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 - $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 - $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 - $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 - $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 - $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 - $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 - $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 - $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 - $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 - } - -} # 1beadUnfolded - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt deleted file mode 100644 index 8266d2a898..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/chaperonin.lt +++ /dev/null @@ -1,41 +0,0 @@ -# Here we define a trivial molecule containing only one particle. - -Chaperonin { - - # atomID molID atomType charge x y z - - write("Data Atoms") { - $atom:C $mol @atom:C 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:C 100.0 - } - - write_once("In Settings") { - # If for some reason there are multiple chaperones present, - # I assume that they interact repulsively (hence, L=0) - # i j epsilon sigma K L - - pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 6.0 1 0 - - # Optional: define the atoms in the "chaperonins" group: - # (Defining a group for the chaperone makes it easy to immobilize it later.) - - group chaperonins type @atom:C - } - - - # Specify which pair_styles, and atom styles work well with - # this model. (Again this can be overridden later.) - - write_once("In Init") { - units lj - atom_style full - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0 - } - -} # Chaperonin - -# We have not specified how this particle interacts with other particles -# besides itself. Later on you must do this. diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py deleted file mode 100755 index 4c787de565..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py +++ /dev/null @@ -1,87 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between atoms in the -# protein and a chaperone provided in the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# This is stored in a tabulated force field with a singularity at a distance R. -# -# To calculate the table for interaction between -# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181 -# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 6.0 0.0 0.0 5.9 1181 -# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True -# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 3.0 0.0 3.1 8.0 981 True - -from math import * -import sys - -def U(r, eps, sigma, R, h): - #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h)) - # Formula is undefined at r=0, but you can take the limit: - if r <= 0: - return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0) - - h*pow((sigma/R), 6.0)) - xp = sigma/(r+R) - xm = sigma/(r-R) - term10 = pow(xm, 10.0) - pow(xp, 10.0) - term4 = pow(xm, 4.0) - pow(xp, 4.0) - return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4) - -def F(r, eps, sigma, R, h): - # Formula is undefined at r=0, but you can take the limit: - if r <= 0: - return 0.0 - product_term_a = U(r, eps, sigma, R, h) / r - ixp = (r+R)/sigma - ixm = (r-R)/sigma - dix_dr = 1.0/sigma - term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0)) - term4 = (4.0/sigma)*(pow(ixm, -5.0) - pow(ixp, -5.0)) - product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4) - return product_term_a + product_term_b - - -class InputError(Exception): - """ A generic exception object containing a string for error reporting. - - """ - def __init__(self, err_msg): - self.err_msg = err_msg - def __str__(self): - return self.err_msg - def __repr__(self): - return str(self) - -if len(sys.argv) < 8: - sys.stderr.write("Error: expected 7 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n") - sys.exit(-1) - -epsilon = float(sys.argv[1]) -sigma = float(sys.argv[2]) -R = float(sys.argv[3]) -h = float(sys.argv[4]) -rmin = float(sys.argv[5]) -rmax = float(sys.argv[6]) -N = int(sys.argv[7]) - -subtract_Urcut = False -if len(sys.argv) == 9: - subtract_Urcut = True -rcut = rmax - -for i in range(0,N): - r = rmin + i*(rmax-rmin)/(N-1) - U_r = U(r, epsilon, sigma, R, h) - F_r = F(r, epsilon, sigma, R, h) - if subtract_Urcut: - U_r -= U(rcut, epsilon, sigma, R, h) - if (r >= rcut) or (i==N-1): - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py deleted file mode 100755 index 907732fa19..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables/calc_dihedral_table.py +++ /dev/null @@ -1,67 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of dihedral angle interactions used in the alpha-helix -# and beta-sheet regions of the frustrated protein model described in -# provided in figure 8 of the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# Note that the "A" and "B" parameters were incorrectly reported to be -# 5.4*epsilon and 6.0*epsilon. The values used were 5.6 and 6.0 epsilon. -# The phiA and phiB values were 57.29577951308232 degrees (1 rad) -# and 180 degrees, respectively. Both expA and expB were 6.0. -# -# To generate the table used for the alpha-helix (1 degree resolution) use this: -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 -# To generate the table used for the beta-sheets (1 degree resolution) use this: -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 -# -# (If you're curious as to why I set the location of the minima at phi_alpha -# to 1.0 radians (57.2957795 degrees), there was no particularly good reason. -# I think the correct value turns out to be something closer to 50 degrees.) - - -from math import * -import sys - - -# The previous version included the repulsive core term -def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = pow(cos(0.5*(phi-phiA)*conv_units), expA) - termB = pow(cos(0.5*(phi-phiB)*conv_units), expB) - return -A*termA - B*termB - -# The previous version included the repulsive core term -def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * - expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0)) - termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * - expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0)) - return -conv_units*(A*termA + B*termB) - -if len(sys.argv) != 10: - sys.stderr.write("Error: expected 9 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n") - sys.exit(-1) - -A = float(sys.argv[1]) -phiA = float(sys.argv[2]) -expA = float(sys.argv[3]) -B = float(sys.argv[4]) -phiB = float(sys.argv[5]) -expB = float(sys.argv[6]) -phi_min = float(sys.argv[7]) -phi_max = float(sys.argv[8]) -N = int(sys.argv[9]) - -for i in range(0,N): - phi = phi_min + i*(phi_max - phi_min)/(N-1) - U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi)) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt deleted file mode 100644 index d70ea9b1f2..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/system.lt +++ /dev/null @@ -1,45 +0,0 @@ -write_once("Data Boundary") { - 0.0 20.0 xlo xhi - 0.0 20.0 ylo yhi - 0.0 20.0 zlo zhi -} - - -import "1beadFrustrated_variants.lt" -import "chaperonin.lt" - - -protein = new 1beadMisfolded # (frustrated protein, misfolded conformation) -chaperinin = new Chaperonin # (hollow chaperonin cavity. usually immobile) - - - -# ---- Now define interactions between the atoms in the protein ---- -# ---- (named "B", "L", "N") and the atom which represents the ---- -# ---- chaperone ("C"). These interactions are tabulated. ---- - -write_once("In Settings") { - pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/B table table_chaperonin_h=0.475.dat CH_H0.475 - pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/L table table_chaperonin_h=0.dat CH_H0 - pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/N table table_chaperonin_h=0.dat CH_H0 -} - -# Note: If you want to use a "hydrophilic" chaperone (with h=0, not h=0.475) -# then replace "table_chaperonin_h=0_475.dat CH_H0.475" -# with "table_chaperonin_h=0.dat CH_H0" - -# LAMMPS has many available force field styles (and atom styles). Here we -# select the ones which work well for the full combine system. (This should -# override any settings made in "1beadFrustrated.lt" or "chaperonin.lt") - - -write_once("In Init") { - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid table spline 360 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) -} diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat deleted file mode 100644 index 675d228a90..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat +++ /dev/null @@ -1,1188 +0,0 @@ -# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475). -# LAMMPS would crash unless I set the minimum radius to a positive value (not 0) - -CH_H0.475 -N 1181 R 0.00000000001 5.9 - -1 0.00000000001 -0.018422088583 0.0 -2 0.005 -0.0184221525389 2.55824082873e-05 -3 0.01 -0.0184223444081 5.11654127471e-05 -4 0.015 -0.018422664195 7.67496107175e-05 -5 0.02 -0.0184231119071 0.000102335598797 -6 0.025 -0.018423687555 0.000127923973785 -7 0.03 -0.0184243911519 0.000153515332637 -8 0.035 -0.0184252227143 0.000179110272379 -9 0.04 -0.0184261822615 0.000204709390236 -10 0.045 -0.0184272698161 0.000230313283607 -11 0.05 -0.0184284854033 0.000255922550119 -12 0.055 -0.0184298290516 0.000281537787625 -13 0.06 -0.0184313007922 0.000307159594253 -14 0.065 -0.0184329006595 0.000332788568419 -15 0.07 -0.0184346286908 0.000358425308862 -16 0.075 -0.0184364849265 0.000384070414671 -17 0.08 -0.0184384694099 0.000409724485298 -18 0.085 -0.0184405821873 0.000435388120601 -19 0.09 -0.018442823308 0.000461061920867 -20 0.095 -0.0184451928244 0.000486746486835 -21 0.1 -0.0184476907918 0.000512442419724 -22 0.105 -0.0184503172686 0.00053815032126 -23 0.11 -0.018453072316 0.000563870793707 -24 0.115 -0.0184559559985 0.00058960443989 -25 0.12 -0.0184589683834 0.000615351863219 -26 0.125 -0.0184621095411 0.000641113667723 -27 0.13 -0.018465379545 0.000666890458074 -28 0.135 -0.0184687784716 0.000692682839612 -29 0.14 -0.0184723064004 0.000718491418378 -30 0.145 -0.0184759634138 0.000744316801133 -31 0.15 -0.0184797495974 0.000770159595394 -32 0.155 -0.0184836650398 0.000796020409456 -33 0.16 -0.0184877098326 0.000821899852421 -34 0.165 -0.0184918840704 0.000847798534223 -35 0.17 -0.018496187851 0.000873717065662 -36 0.175 -0.0185006212752 0.000899656058423 -37 0.18 -0.0185051844467 0.000925616125112 -38 0.185 -0.0185098774726 0.000951597879278 -39 0.19 -0.0185147004627 0.000977601935442 -40 0.195 -0.0185196535301 0.00100362890913 -41 0.2 -0.018524736791 0.00102967941688 -42 0.205 -0.0185299503645 0.00105575407632 -43 0.21 -0.018535294373 0.00108185350613 -44 0.215 -0.0185407689419 0.00110797832612 -45 0.22 -0.0185463741997 0.00113412915723 -46 0.225 -0.0185521102779 0.00116030662158 -47 0.23 -0.0185579773113 0.00118651134249 -48 0.235 -0.0185639754378 0.00121274394448 -49 0.24 -0.0185701047983 0.00123900505337 -50 0.245 -0.0185763655369 0.00126529529622 -51 0.25 -0.0185827578008 0.00129161530144 -52 0.255 -0.0185892817405 0.00131796569874 -53 0.26 -0.0185959375095 0.00134434711924 -54 0.265 -0.0186027252645 0.00137076019543 -55 0.27 -0.0186096451653 0.00139720556125 -56 0.275 -0.018616697375 0.00142368385209 -57 0.28 -0.0186238820597 0.00145019570482 -58 0.285 -0.018631199389 0.00147674175783 -59 0.29 -0.0186386495354 0.00150332265107 -60 0.295 -0.0186462326747 0.00152993902605 -61 0.3 -0.0186539489859 0.00155659152589 -62 0.305 -0.0186617986512 0.00158328079535 -63 0.31 -0.0186697818562 0.00161000748085 -64 0.315 -0.0186778987894 0.00163677223051 -65 0.32 -0.018686149643 0.00166357569418 -66 0.325 -0.018694534612 0.00169041852345 -67 0.33 -0.0187030538949 0.00171730137172 -68 0.335 -0.0187117076935 0.0017442248942 -69 0.34 -0.0187204962128 0.00177118974793 -70 0.345 -0.018729419661 0.00179819659187 -71 0.35 -0.0187384782498 0.00182524608685 -72 0.355 -0.018747672194 0.00185233889566 -73 0.36 -0.018757001712 0.00187947568307 -74 0.365 -0.0187664670253 0.00190665711585 -75 0.37 -0.0187760683587 0.0019338838628 -76 0.375 -0.0187858059405 0.00196115659479 -77 0.38 -0.0187956800024 0.00198847598479 -78 0.385 -0.0188056907793 0.00201584270792 -79 0.39 -0.0188158385095 0.00204325744145 -80 0.395 -0.0188261234348 0.00207072086484 -81 0.4 -0.0188365458004 0.00209823365979 -82 0.405 -0.0188471058549 0.00212579651027 -83 0.41 -0.0188578038501 0.00215341010252 -84 0.415 -0.0188686400416 0.00218107512514 -85 0.42 -0.0188796146882 0.00220879226907 -86 0.425 -0.0188907280523 0.00223656222766 -87 0.43 -0.0189019803997 0.00226438569667 -88 0.435 -0.0189133719996 0.00229226337435 -89 0.44 -0.0189249031249 0.00232019596142 -90 0.445 -0.0189365740519 0.00234818416114 -91 0.45 -0.0189483850604 0.00237622867935 -92 0.455 -0.0189603364338 0.00240433022447 -93 0.46 -0.0189724284589 0.00243248950756 -94 0.465 -0.0189846614263 0.00246070724235 -95 0.47 -0.0189970356299 0.00248898414528 -96 0.475 -0.0190095513675 0.00251732093553 -97 0.48 -0.0190222089403 0.00254571833504 -98 0.485 -0.0190350086531 0.00257417706858 -99 0.49 -0.0190479508144 0.00260269786377 -100 0.495 -0.0190610357364 0.00263128145108 -101 0.5 -0.0190742637348 0.00265992856393 -102 0.505 -0.0190876351291 0.0026886399387 -103 0.51 -0.0191011502425 0.00271741631474 -104 0.515 -0.0191148094019 0.00274625843445 -105 0.52 -0.0191286129377 0.00277516704329 -106 0.525 -0.0191425611844 0.00280414288981 -107 0.53 -0.0191566544799 0.00283318672573 -108 0.535 -0.0191708931662 0.00286229930593 -109 0.54 -0.0191852775888 0.00289148138852 -110 0.545 -0.0191998080972 0.00292073373487 -111 0.55 -0.0192144850445 0.00295005710962 -112 0.555 -0.0192293087879 0.00297945228079 -113 0.56 -0.0192442796883 0.00300892001972 -114 0.565 -0.0192593981104 0.00303846110121 -115 0.57 -0.0192746644228 0.00306807630348 -116 0.575 -0.0192900789982 0.00309776640827 -117 0.58 -0.0193056422131 0.00312753220084 -118 0.585 -0.0193213544477 0.00315737447002 -119 0.59 -0.0193372160865 0.00318729400826 -120 0.595 -0.0193532275179 0.00321729161167 -121 0.6 -0.0193693891341 0.00324736808004 -122 0.605 -0.0193857013315 0.00327752421692 -123 0.61 -0.0194021645104 0.00330776082963 -124 0.615 -0.0194187790753 0.00333807872931 -125 0.62 -0.0194355454345 0.00336847873097 -126 0.625 -0.0194524640008 0.00339896165353 -127 0.63 -0.0194695351906 0.00342952831985 -128 0.635 -0.0194867594249 0.00346017955681 -129 0.64 -0.0195041371285 0.00349091619529 -130 0.645 -0.0195216687306 0.00352173907028 -131 0.65 -0.0195393546644 0.00355264902089 -132 0.655 -0.0195571953673 0.0035836468904 -133 0.66 -0.0195751912812 0.0036147335263 -134 0.665 -0.019593342852 0.00364590978035 -135 0.67 -0.0196116505298 0.00367717650862 -136 0.675 -0.0196301147693 0.00370853457151 -137 0.68 -0.0196487360292 0.00373998483385 -138 0.685 -0.0196675147727 0.0037715281649 -139 0.69 -0.0196864514674 0.00380316543841 -140 0.695 -0.0197055465851 0.00383489753267 -141 0.7 -0.0197248006022 0.00386672533057 -142 0.705 -0.0197442139994 0.00389864971962 -143 0.71 -0.0197637872619 0.00393067159203 -144 0.715 -0.0197835208793 0.00396279184472 -145 0.72 -0.0198034153458 0.00399501137941 -146 0.725 -0.0198234711601 0.00402733110266 -147 0.73 -0.0198436888254 0.00405975192588 -148 0.735 -0.0198640688494 0.00409227476545 -149 0.74 -0.0198846117446 0.00412490054269 -150 0.745 -0.0199053180279 0.004157630184 -151 0.75 -0.0199261882211 0.00419046462082 -152 0.755 -0.0199472228503 0.00422340478976 -153 0.76 -0.0199684224468 0.00425645163261 -154 0.765 -0.019989787546 0.00428960609639 -155 0.77 -0.0200113186887 0.00432286913342 -156 0.775 -0.0200330164199 0.00435624170138 -157 0.78 -0.0200548812898 0.00438972476334 -158 0.785 -0.0200769138533 0.00442331928783 -159 0.79 -0.0200991146701 0.00445702624889 -160 0.795 -0.0201214843048 0.00449084662613 -161 0.8 -0.020144023327 0.00452478140479 -162 0.805 -0.0201667323112 0.00455883157576 -163 0.81 -0.0201896118368 0.0045929981357 -164 0.815 -0.0202126624882 0.00462728208704 -165 0.82 -0.020235884855 0.00466168443808 -166 0.825 -0.0202592795316 0.00469620620299 -167 0.83 -0.0202828471177 0.00473084840195 -168 0.835 -0.0203065882181 0.00476561206114 -169 0.84 -0.0203305034425 0.00480049821283 -170 0.845 -0.0203545934061 0.00483550789544 -171 0.85 -0.0203788587291 0.00487064215359 -172 0.855 -0.020403300037 0.00490590203817 -173 0.86 -0.0204279179606 0.00494128860638 -174 0.865 -0.020452713136 0.00497680292184 -175 0.87 -0.0204776862045 0.00501244605461 -176 0.875 -0.020502837813 0.00504821908124 -177 0.88 -0.0205281686136 0.00508412308491 -178 0.885 -0.020553679264 0.00512015915539 -179 0.89 -0.0205793704271 0.0051563283892 -180 0.895 -0.0206052427716 0.0051926318896 -181 0.9 -0.0206312969716 0.00522907076671 -182 0.905 -0.0206575337068 0.00526564613755 -183 0.91 -0.0206839536624 0.00530235912611 -184 0.915 -0.0207105575293 0.00533921086343 -185 0.92 -0.0207373460042 0.00537620248763 -186 0.925 -0.0207643197892 0.00541333514403 -187 0.93 -0.0207914795926 0.0054506099852 -188 0.935 -0.020818826128 0.00548802817101 -189 0.94 -0.0208463601151 0.00552559086871 -190 0.945 -0.0208740822795 0.00556329925304 -191 0.95 -0.0209019933525 0.00560115450624 -192 0.955 -0.0209300940713 0.00563915781816 -193 0.96 -0.0209583851794 0.00567731038631 -194 0.965 -0.020986867426 0.00571561341599 -195 0.97 -0.0210155415663 0.00575406812027 -196 0.975 -0.021044408362 0.00579267572016 -197 0.98 -0.0210734685804 0.00583143744461 -198 0.985 -0.0211027229954 0.00587035453065 -199 0.99 -0.0211321723867 0.00590942822342 -200 0.995 -0.0211618175407 0.00594865977625 -201 1.0 -0.0211916592497 0.00598805045079 -202 1.005 -0.0212216983125 0.00602760151701 -203 1.01 -0.0212519355343 0.00606731425336 -204 1.015 -0.0212823717267 0.00610718994679 -205 1.02 -0.0213130077075 0.00614722989286 -206 1.025 -0.0213438443015 0.00618743539581 -207 1.03 -0.0213748823396 0.00622780776866 -208 1.035 -0.0214061226595 0.00626834833326 -209 1.04 -0.0214375661055 0.00630905842043 -210 1.045 -0.0214692135285 0.00634993936999 -211 1.05 -0.0215010657862 0.00639099253086 -212 1.055 -0.0215331237431 0.00643221926118 -213 1.06 -0.0215653882704 0.00647362092835 -214 1.065 -0.0215978602462 0.00651519890914 -215 1.07 -0.0216305405556 0.0065569545898 -216 1.075 -0.0216634300906 0.00659888936611 -217 1.08 -0.0216965297501 0.00664100464349 -218 1.085 -0.0217298404402 0.00668330183711 -219 1.09 -0.0217633630741 0.00672578237194 -220 1.095 -0.0217970985719 0.00676844768288 -221 1.1 -0.0218310478613 0.00681129921484 -222 1.105 -0.0218652118769 0.00685433842285 -223 1.11 -0.0218995915607 0.00689756677211 -224 1.115 -0.0219341878623 0.00694098573816 -225 1.12 -0.0219690017383 0.0069845968069 -226 1.125 -0.022004034153 0.00702840147476 -227 1.13 -0.0220392860782 0.00707240124874 -228 1.135 -0.0220747584932 0.00711659764655 -229 1.14 -0.0221104523849 0.00716099219671 -230 1.145 -0.022146368748 0.00720558643861 -231 1.15 -0.0221825085847 0.00725038192267 -232 1.155 -0.0222188729052 0.00729538021041 -233 1.16 -0.0222554627274 0.00734058287457 -234 1.165 -0.0222922790772 0.0073859914992 -235 1.17 -0.0223293229884 0.0074316076798 -236 1.175 -0.0223665955026 0.0074774330234 -237 1.18 -0.0224040976699 0.00752346914866 -238 1.185 -0.0224418305481 0.00756971768601 -239 1.19 -0.0224797952035 0.00761618027777 -240 1.195 -0.0225179927104 0.00766285857821 -241 1.2 -0.0225564241516 0.00770975425373 -242 1.205 -0.0225950906181 0.00775686898291 -243 1.21 -0.0226339932093 0.00780420445668 -244 1.215 -0.0226731330334 0.00785176237842 -245 1.22 -0.0227125112067 0.00789954446406 -246 1.225 -0.0227521288545 0.00794755244222 -247 1.23 -0.0227919871105 0.00799578805433 -248 1.235 -0.0228320871174 0.00804425305474 -249 1.24 -0.0228724300263 0.00809294921086 -250 1.245 -0.0229130169977 0.00814187830327 -251 1.25 -0.0229538492006 0.00819104212586 -252 1.255 -0.0229949278132 0.00824044248594 -253 1.26 -0.0230362540227 0.00829008120437 -254 1.265 -0.0230778290255 0.00833996011571 -255 1.27 -0.0231196540273 0.00839008106834 -256 1.275 -0.0231617302427 0.00844044592457 -257 1.28 -0.0232040588961 0.00849105656081 -258 1.285 -0.0232466412211 0.00854191486768 -259 1.29 -0.0232894784608 0.00859302275016 -260 1.295 -0.0233325718678 0.00864438212772 -261 1.3 -0.0233759227044 0.00869599493446 -262 1.305 -0.0234195322428 0.00874786311924 -263 1.31 -0.0234634017645 0.00879998864585 -264 1.315 -0.0235075325614 0.00885237349313 -265 1.32 -0.023551925935 0.00890501965511 -266 1.325 -0.0235965831968 0.00895792914117 -267 1.33 -0.0236415056686 0.00901110397621 -268 1.335 -0.0236866946822 0.00906454620074 -269 1.34 -0.0237321515797 0.00911825787107 -270 1.345 -0.0237778777135 0.00917224105947 -271 1.35 -0.0238238744463 0.00922649785429 -272 1.355 -0.0238701431515 0.00928103036016 -273 1.36 -0.023916685213 0.00933584069811 -274 1.365 -0.0239635020251 0.00939093100572 -275 1.37 -0.0240105949932 0.00944630343733 -276 1.375 -0.0240579655333 0.00950196016416 -277 1.38 -0.0241056150724 0.00955790337448 -278 1.385 -0.0241535450482 0.00961413527379 -279 1.39 -0.0242017569099 0.00967065808498 -280 1.395 -0.0242502521177 0.00972747404847 -281 1.4 -0.0242990321428 0.00978458542245 -282 1.405 -0.024348098468 0.00984199448296 -283 1.41 -0.0243974525876 0.00989970352414 -284 1.415 -0.0244470960071 0.00995771485838 -285 1.42 -0.0244970302439 0.0100160308165 -286 1.425 -0.0245472568269 0.0100746537479 -287 1.43 -0.0245977772969 0.0101335860207 -288 1.435 -0.0246485932066 0.0101928300222 -289 1.44 -0.0246997061207 0.0102523881586 -290 1.445 -0.0247511176158 0.0103122628557 -291 1.45 -0.0248028292809 0.0103724565585 -292 1.455 -0.0248548427172 0.010432971732 -293 1.46 -0.0249071595382 0.0104938108611 -294 1.465 -0.0249597813699 0.0105549764506 -295 1.47 -0.025012709851 0.0106164710259 -296 1.475 -0.0250659466327 0.0106782971325 -297 1.48 -0.0251194933791 0.010740457337 -298 1.485 -0.0251733517672 0.0108029542267 -299 1.49 -0.0252275234869 0.0108657904101 -300 1.495 -0.0252820102412 0.010928968517 -301 1.5 -0.0253368137464 0.0109924911986 -302 1.505 -0.0253919357319 0.0110563611281 -303 1.51 -0.0254473779409 0.0111205810005 -304 1.515 -0.0255031421297 0.0111851535329 -305 1.52 -0.0255592300685 0.0112500814649 -306 1.525 -0.0256156435413 0.0113153675588 -307 1.53 -0.0256723843457 0.0113810145995 -308 1.535 -0.0257294542935 0.0114470253952 -309 1.54 -0.0257868552106 0.0115134027773 -310 1.545 -0.025844588937 0.0115801496006 -311 1.55 -0.0259026573272 0.0116472687439 -312 1.555 -0.0259610622498 0.0117147631099 -313 1.56 -0.0260198055885 0.0117826356253 -314 1.565 -0.0260788892413 0.0118508892417 -315 1.57 -0.0261383151211 0.011919526935 -316 1.575 -0.0261980851557 0.0119885517064 -317 1.58 -0.0262582012883 0.0120579665821 -318 1.585 -0.0263186654768 0.0121277746138 -319 1.59 -0.0263794796948 0.012197978879 -320 1.595 -0.0264406459312 0.012268582481 -321 1.6 -0.0265021661904 0.0123395885496 -322 1.605 -0.0265640424927 0.012411000241 -323 1.61 -0.0266262768742 0.0124828207379 -324 1.615 -0.0266888713868 0.0125550532504 -325 1.62 -0.0267518280987 0.0126277010158 -326 1.625 -0.0268151490945 0.0127007672988 -327 1.63 -0.0268788364747 0.0127742553922 -328 1.635 -0.0269428923569 0.0128481686167 -329 1.64 -0.027007318875 0.0129225103217 -330 1.645 -0.0270721181799 0.0129972838851 -331 1.65 -0.0271372924393 0.0130724927139 -332 1.655 -0.0272028438382 0.0131481402442 -333 1.66 -0.0272687745787 0.0132242299421 -334 1.665 -0.0273350868804 0.0133007653031 -335 1.67 -0.0274017829804 0.0133777498532 -336 1.675 -0.0274688651335 0.0134551871488 -337 1.68 -0.0275363356124 0.0135330807772 -338 1.685 -0.0276041967079 0.0136114343567 -339 1.69 -0.0276724507287 0.0136902515371 -340 1.695 -0.027741100002 0.0137695359999 -341 1.7 -0.0278101468737 0.0138492914588 -342 1.705 -0.0278795937079 0.0139295216598 -343 1.71 -0.0279494428878 0.0140102303818 -344 1.715 -0.0280196968156 0.0140914214365 -345 1.72 -0.0280903579125 0.0141730986693 -346 1.725 -0.028161428619 0.0142552659592 -347 1.73 -0.0282329113953 0.0143379272194 -348 1.735 -0.0283048087211 0.0144210863974 -349 1.74 -0.0283771230958 0.0145047474758 -350 1.745 -0.028449857039 0.0145889144721 -351 1.75 -0.0285230130905 0.0146735914394 -352 1.755 -0.0285965938102 0.0147587824667 -353 1.76 -0.0286706017788 0.0148444916794 -354 1.765 -0.0287450395976 0.0149307232394 -355 1.77 -0.0288199098888 0.0150174813458 -356 1.775 -0.0288952152957 0.0151047702347 -357 1.78 -0.0289709584829 0.0151925941806 -358 1.785 -0.0290471421364 0.0152809574956 -359 1.79 -0.029123768964 0.0153698645308 -360 1.795 -0.0292008416952 0.0154593196762 -361 1.8 -0.0292783630817 0.0155493273611 -362 1.805 -0.0293563358972 0.0156398920546 -363 1.81 -0.0294347629381 0.0157310182661 -364 1.815 -0.0295136470233 0.0158227105457 -365 1.82 -0.0295929909946 0.0159149734844 -366 1.825 -0.029672797717 0.0160078117148 -367 1.83 -0.0297530700784 0.0161012299115 -368 1.835 -0.0298338109905 0.0161952327913 -369 1.84 -0.0299150233887 0.016289825114 -370 1.845 -0.0299967102321 0.0163850116825 -371 1.85 -0.030078874504 0.0164807973437 -372 1.855 -0.0301615192122 0.0165771869883 -373 1.86 -0.0302446473888 0.016674185552 -374 1.865 -0.0303282620908 0.0167717980155 -375 1.87 -0.0304123664005 0.0168700294049 -376 1.875 -0.0304969634249 0.0169688847928 -377 1.88 -0.0305820562969 0.0170683692981 -378 1.885 -0.030667648175 0.0171684880868 -379 1.89 -0.0307537422436 0.0172692463725 -380 1.895 -0.0308403417133 0.0173706494169 -381 1.9 -0.0309274498212 0.0174727025303 -382 1.905 -0.031015069831 0.017575411072 -383 1.91 -0.0311032050333 0.017678780451 -384 1.915 -0.031191858746 0.0177828161266 -385 1.92 -0.0312810343143 0.0178875236086 -386 1.925 -0.031370735111 0.0179929084582 -387 1.93 -0.0314609645372 0.0180989762881 -388 1.935 -0.0315517260217 0.0182057327638 -389 1.94 -0.0316430230221 0.0183131836033 -390 1.945 -0.0317348590246 0.0184213345784 -391 1.95 -0.0318272375444 0.0185301915148 -392 1.955 -0.0319201621261 0.0186397602927 -393 1.96 -0.0320136363437 0.0187500468479 -394 1.965 -0.0321076638009 0.0188610571717 -395 1.97 -0.0322022481317 0.018972797312 -396 1.975 -0.0322973930005 0.0190852733736 -397 1.98 -0.0323931021023 0.0191984915193 -398 1.985 -0.0324893791629 0.0193124579697 -399 1.99 -0.0325862279396 0.0194271790047 -400 1.995 -0.0326836522212 0.0195426609637 -401 2.0 -0.0327816558281 0.0196589102462 -402 2.005 -0.0328802426133 0.0197759333127 -403 2.01 -0.0329794164618 0.0198937366852 -404 2.015 -0.0330791812916 0.0200123269477 -405 2.02 -0.0331795410538 0.0201317107476 -406 2.025 -0.0332804997328 0.0202518947953 -407 2.03 -0.0333820613468 0.020372885866 -408 2.035 -0.0334842299479 0.0204946907995 -409 2.04 -0.0335870096227 0.0206173165015 -410 2.045 -0.0336904044925 0.0207407699441 -411 2.05 -0.0337944187135 0.0208650581666 -412 2.055 -0.0338990564773 0.020990188276 -413 2.06 -0.0340043220113 0.0211161674483 -414 2.065 -0.0341102195789 0.0212430029286 -415 2.07 -0.03421675348 0.0213707020324 -416 2.075 -0.0343239280509 0.0214992721461 -417 2.08 -0.0344317476655 0.0216287207278 -418 2.085 -0.0345402167349 0.0217590553081 -419 2.09 -0.034649339708 0.0218902834912 -420 2.095 -0.0347591210719 0.0220224129553 -421 2.1 -0.0348695653526 0.0221554514537 -422 2.105 -0.0349806771146 0.0222894068153 -423 2.11 -0.035092460962 0.0224242869461 -424 2.115 -0.0352049215386 0.0225600998293 -425 2.12 -0.0353180635283 0.0226968535268 -426 2.125 -0.0354318916555 0.0228345561796 -427 2.13 -0.0355464106854 0.022973216009 -428 2.135 -0.0356616254247 0.0231128413174 -429 2.14 -0.0357775407217 0.0232534404893 -430 2.145 -0.0358941614668 0.0233950219919 -431 2.15 -0.036011492593 0.0235375943765 -432 2.155 -0.0361295390764 0.0236811662793 -433 2.16 -0.0362483059362 0.0238257464221 -434 2.165 -0.0363677982357 0.0239713436135 -435 2.17 -0.0364880210823 0.0241179667499 -436 2.175 -0.0366089796281 0.0242656248166 -437 2.18 -0.0367306790704 0.0244143268884 -438 2.185 -0.0368531246523 0.0245640821311 -439 2.19 -0.0369763216625 0.0247148998022 -440 2.195 -0.0371002754366 0.0248667892521 -441 2.2 -0.037224991357 0.0250197599252 -442 2.205 -0.0373504748537 0.0251738213609 -443 2.21 -0.0374767314046 0.0253289831948 -444 2.215 -0.0376037665359 0.0254852551594 -445 2.22 -0.0377315858228 0.0256426470859 -446 2.225 -0.0378601948899 0.0258011689049 -447 2.23 -0.0379895994117 0.0259608306473 -448 2.235 -0.0381198051131 0.0261216424461 -449 2.24 -0.03825081777 0.0262836145373 -450 2.245 -0.0383826432096 0.0264467572608 -451 2.25 -0.0385152873111 0.026611081062 -452 2.255 -0.0386487560062 0.0267765964928 -453 2.26 -0.0387830552798 0.026943314213 -454 2.265 -0.0389181911701 0.0271112449915 -455 2.27 -0.0390541697696 0.0272803997074 -456 2.275 -0.0391909972254 0.0274507893516 -457 2.28 -0.0393286797398 0.0276224250278 -458 2.285 -0.0394672235711 0.0277953179541 -459 2.29 -0.0396066350337 0.027969479464 -460 2.295 -0.0397469204991 0.0281449210082 -461 2.3 -0.0398880863964 0.0283216541556 -462 2.305 -0.0400301392128 0.0284996905948 -463 2.31 -0.0401730854942 0.0286790421356 -464 2.315 -0.0403169318459 0.0288597207103 -465 2.32 -0.0404616849331 0.0290417383752 -466 2.325 -0.0406073514818 0.0292251073121 -467 2.33 -0.0407539382789 0.0294098398298 -468 2.335 -0.0409014521734 0.0295959483656 -469 2.34 -0.0410499000768 0.0297834454867 -470 2.345 -0.0411992889637 0.0299723438918 -471 2.35 -0.0413496258726 0.0301626564128 -472 2.355 -0.0415009179063 0.0303543960162 -473 2.36 -0.0416531722331 0.030547575805 -474 2.365 -0.0418063960867 0.0307422090198 -475 2.37 -0.0419605967679 0.0309383090411 -476 2.375 -0.0421157816444 0.0311358893905 -477 2.38 -0.0422719581518 0.0313349637324 -478 2.385 -0.0424291337947 0.031535545876 -479 2.39 -0.0425873161468 0.0317376497771 -480 2.395 -0.0427465128522 0.0319412895392 -481 2.4 -0.0429067316257 0.0321464794162 -482 2.405 -0.0430679802539 0.0323532338136 -483 2.41 -0.0432302665957 0.0325615672902 -484 2.415 -0.0433935985831 0.0327714945608 -485 2.42 -0.0435579842224 0.0329830304972 -486 2.425 -0.0437234315942 0.0331961901304 -487 2.43 -0.0438899488551 0.0334109886528 -488 2.435 -0.0440575442378 0.0336274414198 -489 2.44 -0.0442262260523 0.0338455639519 -490 2.445 -0.0443960026864 0.0340653719371 -491 2.45 -0.0445668826072 0.034286881232 -492 2.455 -0.044738874361 0.0345101078651 -493 2.46 -0.044911986575 0.0347350680378 -494 2.465 -0.0450862279579 0.0349617781271 -495 2.47 -0.0452616073004 0.0351902546879 -496 2.475 -0.0454381334767 0.0354205144546 -497 2.48 -0.0456158154451 0.0356525743439 -498 2.485 -0.0457946622489 0.0358864514565 -499 2.49 -0.0459746830172 0.0361221630801 -500 2.495 -0.0461558869663 0.0363597266909 -501 2.5 -0.0463382834002 0.0365991599565 -502 2.505 -0.0465218817117 0.0368404807381 -503 2.51 -0.0467066913835 0.0370837070928 -504 2.515 -0.046892721989 0.0373288572762 -505 2.52 -0.0470799831934 0.0375759497449 -506 2.525 -0.0472684847547 0.0378250031587 -507 2.53 -0.0474582365247 0.0380760363836 -508 2.535 -0.04764924845 0.0383290684938 -509 2.54 -0.0478415305732 0.0385841187751 -510 2.545 -0.0480350930339 0.0388412067266 -511 2.55 -0.0482299460695 0.0391003520642 -512 2.555 -0.0484261000167 0.0393615747229 -513 2.56 -0.0486235653125 0.0396248948596 -514 2.565 -0.048822352495 0.039890332856 -515 2.57 -0.0490224722051 0.0401579093214 -516 2.575 -0.0492239351871 0.0404276450956 -517 2.58 -0.04942675229 0.0406995612517 -518 2.585 -0.0496309344691 0.0409736790992 -519 2.59 -0.0498364927864 0.0412500201869 -520 2.595 -0.0500434384127 0.0415286063059 -521 2.6 -0.0502517826279 0.0418094594931 -522 2.605 -0.0504615368232 0.0420926020336 -523 2.61 -0.0506727125014 0.0423780564645 -524 2.615 -0.0508853212789 0.0426658455778 -525 2.62 -0.0510993748867 0.0429559924239 -526 2.625 -0.0513148851716 0.0432485203146 -527 2.63 -0.0515318640975 0.0435434528266 -528 2.635 -0.0517503237473 0.043840813805 -529 2.64 -0.0519702763232 0.0441406273667 -530 2.645 -0.0521917341492 0.0444429179039 -531 2.65 -0.0524147096717 0.0447477100876 -532 2.655 -0.0526392154611 0.0450550288711 -533 2.66 -0.0528652642134 0.045364899494 -534 2.665 -0.0530928687516 0.0456773474856 -535 2.67 -0.0533220420269 0.0459923986687 -536 2.675 -0.0535527971205 0.0463100791636 -537 2.68 -0.0537851472447 0.0466304153918 -538 2.685 -0.0540191057451 0.0469534340798 -539 2.69 -0.0542546861014 0.0472791622635 -540 2.695 -0.0544919019292 0.0476076272918 -541 2.7 -0.0547307669818 0.0479388568311 -542 2.705 -0.0549712951516 0.0482728788689 -543 2.71 -0.0552135004718 0.0486097217187 -544 2.715 -0.0554573971179 0.0489494140237 -545 2.72 -0.0557029994094 0.0492919847616 -546 2.725 -0.0559503218117 0.0496374632485 -547 2.73 -0.0561993789375 0.049985879144 -548 2.735 -0.0564501855488 0.0503372624549 -549 2.74 -0.0567027565584 0.0506916435408 -550 2.745 -0.0569571070317 0.0510490531179 -551 2.75 -0.0572132521888 0.0514095222643 -552 2.755 -0.057471207406 0.0517730824244 -553 2.76 -0.0577309882178 0.0521397654141 -554 2.765 -0.0579926103185 0.0525096034255 -555 2.77 -0.0582560895646 0.0528826290321 -556 2.775 -0.0585214419764 0.0532588751939 -557 2.78 -0.0587886837397 0.0536383752624 -558 2.785 -0.0590578312084 0.054021162986 -559 2.79 -0.0593289009059 0.0544072725151 -560 2.795 -0.0596019095275 0.0547967384078 -561 2.8 -0.0598768739422 0.0551895956353 -562 2.805 -0.060153811195 0.0555858795873 -563 2.81 -0.0604327385089 0.0559856260778 -564 2.815 -0.0607136732871 0.0563888713509 -565 2.82 -0.0609966331149 0.0567956520862 -566 2.825 -0.0612816357622 0.0572060054054 -567 2.83 -0.0615686991858 0.0576199688775 -568 2.835 -0.0618578415313 0.0580375805256 -569 2.84 -0.0621490811355 0.0584588788326 -570 2.845 -0.0624424365289 0.0588839027477 -571 2.85 -0.062737926438 0.0593126916926 -572 2.855 -0.0630355697874 0.059745285568 -573 2.86 -0.0633353857025 0.0601817247602 -574 2.865 -0.0636373935119 0.0606220501479 -575 2.87 -0.0639416127499 0.0610663031085 -576 2.875 -0.0642480631587 0.0615145255255 -577 2.88 -0.0645567646915 0.061966759795 -578 2.885 -0.0648677375146 0.062423048833 -579 2.89 -0.0651810020102 0.0628834360827 -580 2.895 -0.0654965787791 0.0633479655213 -581 2.9 -0.0658144886432 0.0638166816678 -582 2.905 -0.0661347526487 0.0642896295906 -583 2.91 -0.0664573920681 0.0647668549147 -584 2.915 -0.0667824284038 0.0652484038296 -585 2.92 -0.0671098833903 0.0657343230973 -586 2.925 -0.0674397789975 0.0662246600603 -587 2.93 -0.0677721374336 0.0667194626491 -588 2.935 -0.0681069811476 0.0672187793915 -589 2.94 -0.0684443328329 0.0677226594197 -590 2.945 -0.0687842154301 0.0682311524798 -591 2.95 -0.06912665213 0.0687443089398 -592 2.955 -0.0694716663768 0.0692621797986 -593 2.96 -0.0698192818714 0.0697848166948 -594 2.965 -0.0701695225743 0.0703122719156 -595 2.97 -0.0705224127093 0.0708445984062 -596 2.975 -0.0708779767664 0.0713818497788 -597 2.98 -0.0712362395056 0.0719240803221 -598 2.985 -0.0715972259599 0.0724713450112 -599 2.99 -0.0719609614387 0.0730236995168 -600 2.995 -0.072327471532 0.0735812002155 -601 3.0 -0.072696782113 0.0741439041996 -602 3.005 -0.0730689193424 0.0747118692875 -603 3.01 -0.0734439096719 0.0752851540336 -604 3.015 -0.0738217798477 0.0758638177395 -605 3.02 -0.0742025569143 0.076447920464 -606 3.025 -0.0745862682187 0.0770375230344 -607 3.03 -0.0749729414137 0.0776326870572 -608 3.035 -0.0753626044623 0.0782334749297 -609 3.04 -0.0757552856414 0.0788399498508 -610 3.045 -0.0761510135458 0.0794521758329 -611 3.05 -0.0765498170928 0.0800702177136 -612 3.055 -0.0769517255256 0.0806941411676 -613 3.06 -0.0773567684179 0.0813240127186 -614 3.065 -0.0777649756785 0.0819598997517 -615 3.07 -0.078176377555 0.0826018705261 -616 3.075 -0.0785910046385 0.0832499941874 -617 3.08 -0.0790088878683 0.0839043407808 -618 3.085 -0.0794300585361 0.0845649812639 -619 3.09 -0.0798545482906 0.0852319875201 -620 3.095 -0.0802823891422 0.0859054323723 -621 3.1 -0.0807136134682 0.0865853895963 -622 3.105 -0.0811482540167 0.0872719339348 -623 3.11 -0.0815863439122 0.0879651411118 -624 3.115 -0.0820279166603 0.0886650878468 -625 3.12 -0.0824730061528 0.0893718518691 -626 3.125 -0.0829216466724 0.0900855119335 -627 3.13 -0.0833738728984 0.0908061478343 -628 3.135 -0.0838297199118 0.0915338404215 -629 3.14 -0.0842892232003 0.0922686716159 -630 3.145 -0.0847524186639 0.0930107244251 -631 3.15 -0.0852193426207 0.0937600829595 -632 3.155 -0.0856900318117 0.0945168324488 -633 3.16 -0.0861645234073 0.0952810592582 -634 3.165 -0.0866428550123 0.0960528509057 -635 3.17 -0.0871250646721 0.0968322960791 -636 3.175 -0.0876111908787 0.0976194846531 -637 3.18 -0.0881012725761 0.0984145077076 -638 3.185 -0.088595349167 0.0992174575452 -639 3.19 -0.0890934605187 0.100028427709 -640 3.195 -0.0895956469692 0.100847513004 -641 3.2 -0.090101949334 0.10167480951 -642 3.205 -0.0906124089119 0.102510414608 -643 3.21 -0.0911270674921 0.103354426995 -644 3.215 -0.0916459673607 0.104206946703 -645 3.22 -0.092169151307 0.105068075125 -646 3.225 -0.092696662631 0.105937915029 -647 3.23 -0.0932285451499 0.106816570581 -648 3.235 -0.0937648432054 0.107704147368 -649 3.24 -0.0943056016706 0.108600752417 -650 3.245 -0.0948508659574 0.109506494219 -651 3.25 -0.0954006820239 0.110421482747 -652 3.255 -0.0959550963818 0.111345829486 -653 3.26 -0.0965141561041 0.112279647447 -654 3.265 -0.0970779088325 0.113223051197 -655 3.27 -0.0976464027858 0.11417615688 -656 3.275 -0.0982196867674 0.115139082241 -657 3.28 -0.0987978101732 0.116111946652 -658 3.285 -0.0993808230006 0.117094871132 -659 3.29 -0.0999687758558 0.118087978381 -660 3.295 -0.100561719963 0.119091392797 -661 3.3 -0.101159707172 0.120105240507 -662 3.305 -0.10176278997 0.121129649392 -663 3.31 -0.102371021484 0.122164749113 -664 3.315 -0.102984455498 0.123210671142 -665 3.32 -0.103603146455 0.124267548785 -666 3.325 -0.10422714947 0.125335517213 -667 3.33 -0.10485652034 0.126414713492 -668 3.335 -0.10549131555 0.127505276609 -669 3.34 -0.106131592286 0.128607347503 -670 3.345 -0.106777408443 0.129721069099 -671 3.35 -0.107428822636 0.13084658633 -672 3.355 -0.10808589421 0.131984046179 -673 3.36 -0.10874868325 0.1331335977 -674 3.365 -0.109417250592 0.134295392061 -675 3.37 -0.110091657831 0.135469582566 -676 3.375 -0.110771967337 0.136656324697 -677 3.38 -0.11145824226 0.137855776144 -678 3.385 -0.112150546547 0.139068096839 -679 3.39 -0.112848944948 0.140293448992 -680 3.395 -0.11355350303 0.141531997128 -681 3.4 -0.11426428719 0.14278390812 -682 3.405 -0.114981364665 0.144049351229 -683 3.41 -0.115704803542 0.145328498138 -684 3.415 -0.116434672776 0.146621522993 -685 3.42 -0.117171042196 0.14792860244 -686 3.425 -0.117913982523 0.149249915665 -687 3.43 -0.118663565378 0.150585644435 -688 3.435 -0.1194198633 0.151935973133 -689 3.44 -0.120182949755 0.153301088807 -690 3.445 -0.120952899149 0.154681181208 -691 3.45 -0.121729786849 0.15607644283 -692 3.455 -0.122513689185 0.15748706896 -693 3.46 -0.123304683476 0.158913257716 -694 3.465 -0.124102848035 0.160355210092 -695 3.47 -0.124908262189 0.161813130009 -696 3.475 -0.125721006292 0.163287224355 -697 3.48 -0.12654116174 0.164777703034 -698 3.485 -0.127368810984 0.166284779018 -699 3.49 -0.128204037552 0.167808668386 -700 3.495 -0.129046926056 0.169349590382 -701 3.5 -0.129897562214 0.170907767463 -702 3.505 -0.130756032865 0.172483425346 -703 3.51 -0.131622425984 0.174076793065 -704 3.515 -0.132496830699 0.17568810302 -705 3.52 -0.13337933731 0.177317591031 -706 3.525 -0.134270037305 0.178965496396 -707 3.53 -0.135169023375 0.180632061939 -708 3.535 -0.136076389435 0.182317534072 -709 3.54 -0.136992230643 0.184022162851 -710 3.545 -0.137916643414 0.185746202031 -711 3.55 -0.138849725443 0.187489909128 -712 3.555 -0.13979157572 0.189253545477 -713 3.56 -0.140742294555 0.191037376294 -714 3.565 -0.141701983589 0.192841670736 -715 3.57 -0.142670745823 0.194666701964 -716 3.575 -0.143648685632 0.196512747208 -717 3.58 -0.144635908787 0.198380087831 -718 3.585 -0.145632522478 0.200269009394 -719 3.59 -0.146638635332 0.202179801723 -720 3.595 -0.147654357437 0.204112758976 -721 3.6 -0.148679800361 0.206068179714 -722 3.605 -0.149715077178 0.20804636697 -723 3.61 -0.150760302487 0.210047628318 -724 3.615 -0.151815592438 0.212072275946 -725 3.62 -0.152881064752 0.214120626731 -726 3.625 -0.153956838746 0.216193002312 -727 3.63 -0.15504303536 0.218289729165 -728 3.635 -0.156139777175 0.22041113868 -729 3.64 -0.157247188445 0.222557567237 -730 3.645 -0.158365395115 0.22472935629 -731 3.65 -0.159494524853 0.226926852439 -732 3.655 -0.160634707071 0.22915040752 -733 3.66 -0.161786072954 0.231400378681 -734 3.665 -0.162948755488 0.233677128469 -735 3.67 -0.164122889483 0.235981024912 -736 3.675 -0.165308611604 0.238312441609 -737 3.68 -0.166506060398 0.240671757814 -738 3.685 -0.167715376323 0.243059358527 -739 3.69 -0.168936701775 0.245475634581 -740 3.695 -0.170170181122 0.247920982739 -741 3.7 -0.171415960727 0.250395805777 -742 3.705 -0.172674188986 0.252900512587 -743 3.71 -0.173945016351 0.255435518267 -744 3.715 -0.175228595368 0.258001244218 -745 3.72 -0.176525080706 0.260598118242 -746 3.725 -0.177834629188 0.263226574642 -747 3.73 -0.179157399824 0.265887054319 -748 3.735 -0.180493553849 0.268580004878 -749 3.74 -0.181843254748 0.271305880726 -750 3.745 -0.1832066683 0.27406514318 -751 3.75 -0.184583962604 0.276858260569 -752 3.755 -0.185975308122 0.279685708345 -753 3.76 -0.187380877709 0.282547969188 -754 3.765 -0.188800846652 0.285445533112 -755 3.77 -0.190235392708 0.288378897585 -756 3.775 -0.191684696137 0.291348567631 -757 3.78 -0.193148939747 0.294355055948 -758 3.785 -0.194628308927 0.297398883023 -759 3.79 -0.196122991689 0.300480577245 -760 3.795 -0.197633178705 0.303600675021 -761 3.8 -0.199159063352 0.306759720899 -762 3.805 -0.200700841749 0.309958267681 -763 3.81 -0.202258712799 0.313196876548 -764 3.815 -0.203832878233 0.316476117178 -765 3.82 -0.205423542653 0.319796567869 -766 3.825 -0.207030913573 0.323158815667 -767 3.83 -0.208655201465 0.326563456482 -768 3.835 -0.210296619801 0.330011095221 -769 3.84 -0.211955385103 0.333502345911 -770 3.845 -0.213631716985 0.337037831826 -771 3.85 -0.2153258382 0.340618185618 -772 3.855 -0.21703797469 0.344244049441 -773 3.86 -0.218768355631 0.347916075085 -774 3.865 -0.22051721348 0.351634924104 -775 3.87 -0.222284784029 0.355401267945 -776 3.875 -0.224071306452 0.359215788086 -777 3.88 -0.225877023356 0.363079176157 -778 3.885 -0.22770218083 0.366992134082 -779 3.89 -0.2295470285 0.370955374206 -780 3.895 -0.23141181958 0.374969619426 -781 3.9 -0.233296810925 0.379035603328 -782 3.905 -0.235202263084 0.383154070315 -783 3.91 -0.237128440358 0.38732577574 -784 3.915 -0.239075610849 0.391551486037 -785 3.92 -0.241044046522 0.395831978854 -786 3.925 -0.243034023256 0.40016804318 -787 3.93 -0.245045820906 0.404560479478 -788 3.935 -0.247079723357 0.409010099809 -789 3.94 -0.249136018583 0.413517727963 -790 3.945 -0.251214998709 0.418084199581 -791 3.95 -0.253316960064 0.422710362284 -792 3.955 -0.255442203249 0.427397075789 -793 3.96 -0.257591033192 0.432145212035 -794 3.965 -0.259763759213 0.436955655296 -795 3.97 -0.261960695084 0.441829302299 -796 3.975 -0.264182159091 0.446767062333 -797 3.98 -0.266428474098 0.451769857364 -798 3.985 -0.268699967613 0.456838622132 -799 3.99 -0.270996971848 0.46197430426 -800 3.995 -0.273319823785 0.467177864346 -801 4.0 -0.275668865243 0.47245027606 -802 4.005 -0.278044442942 0.477792526225 -803 4.01 -0.280446908569 0.483205614907 -804 4.015 -0.282876618844 0.488690555486 -805 4.02 -0.285333935588 0.494248374726 -806 4.025 -0.287819225788 0.499880112838 -807 4.03 -0.290332861669 0.505586823538 -808 4.035 -0.292875220756 0.511369574089 -809 4.04 -0.295446685944 0.517229445342 -810 4.045 -0.298047645567 0.523167531767 -811 4.05 -0.300678493466 0.529184941468 -812 4.055 -0.303339629056 0.535282796195 -813 4.06 -0.306031457395 0.541462231336 -814 4.065 -0.308754389251 0.547724395906 -815 4.07 -0.311508841173 0.554070452518 -816 4.075 -0.314295235556 0.560501577335 -817 4.08 -0.317114000709 0.567018960018 -818 4.085 -0.319965570924 0.573623803648 -819 4.09 -0.32285038654 0.580317324637 -820 4.095 -0.325768894014 0.587100752618 -821 4.1 -0.328721545982 0.593975330315 -822 4.105 -0.331708801326 0.600942313394 -823 4.11 -0.334731125238 0.608002970291 -824 4.115 -0.337788989286 0.615158582019 -825 4.12 -0.340882871472 0.622410441943 -826 4.125 -0.344013256294 0.629759855538 -827 4.13 -0.347180634811 0.63720814011 -828 4.135 -0.350385504695 0.644756624497 -829 4.14 -0.353628370289 0.652406648722 -830 4.145 -0.356909742666 0.660159563634 -831 4.15 -0.360230139678 0.668016730494 -832 4.155 -0.363590086009 0.675979520531 -833 4.16 -0.366990113222 0.684049314461 -834 4.165 -0.370430759809 0.692227501954 -835 4.17 -0.373912571228 0.700515481066 -836 4.175 -0.377436099948 0.708914657613 -837 4.18 -0.381001905487 0.717426444503 -838 4.185 -0.384610554442 0.726052261004 -839 4.19 -0.388262620521 0.734793531967 -840 4.195 -0.391958684568 0.743651686977 -841 4.2 -0.395699334586 0.752628159445 -842 4.205 -0.399485165752 0.761724385632 -843 4.21 -0.403316780429 0.7709418036 -844 4.215 -0.407194788172 0.780281852088 -845 4.22 -0.411119805731 0.789745969306 -846 4.225 -0.415092457041 0.799335591639 -847 4.23 -0.419113373212 0.809052152272 -848 4.235 -0.423183192509 0.81889707971 -849 4.24 -0.427302560324 0.828871796197 -850 4.245 -0.431472129143 0.838977716032 -851 4.25 -0.435692558498 0.849216243769 -852 4.255 -0.439964514917 0.859588772296 -853 4.26 -0.444288671856 0.870096680792 -854 4.265 -0.448665709631 0.880741332542 -855 4.27 -0.453096315329 0.891524072616 -856 4.275 -0.457581182713 0.902446225396 -857 4.28 -0.462121012108 0.913509091945 -858 4.285 -0.466716510282 0.924713947201 -859 4.29 -0.471368390306 0.936062037005 -860 4.295 -0.476077371401 0.947554574933 -861 4.3 -0.480844178767 0.959192738927 -862 4.305 -0.4856695434 0.970977667723 -863 4.31 -0.490554201881 0.982910457054 -864 4.315 -0.495498896156 0.994992155608 -865 4.32 -0.500504373285 1.00722376076 -866 4.325 -0.50557138518 1.019606214 -867 4.33 -0.51070068831 1.03214039614 -868 4.335 -0.515893043385 1.04482712218 -869 4.34 -0.521149215016 1.05766713585 -870 4.345 -0.526469971339 1.07066110392 -871 4.35 -0.531856083623 1.08380961 -872 4.355 -0.537308325831 1.09711314813 -873 4.36 -0.542827474159 1.11057211588 -874 4.365 -0.548414306535 1.12418680708 -875 4.37 -0.55406960208 1.1379574041 -876 4.375 -0.559794140531 1.15188396965 -877 4.38 -0.565588701622 1.16596643814 -878 4.385 -0.57145406442 1.18020460647 -879 4.39 -0.577391006612 1.19459812431 -880 4.395 -0.583400303742 1.20914648375 -881 4.4 -0.589482728401 1.22384900844 -882 4.405 -0.595639049352 1.23870484192 -883 4.41 -0.601870030599 1.25371293544 -884 4.415 -0.608176430395 1.26887203492 -885 4.42 -0.614559000182 1.28418066719 -886 4.425 -0.621018483457 1.29963712541 -887 4.43 -0.627555614568 1.31523945365 -888 4.435 -0.634171117424 1.33098543049 -889 4.44 -0.64086570413 1.34687255174 -890 4.445 -0.647640073524 1.36289801205 -891 4.45 -0.654494909625 1.37905868549 -892 4.455 -0.661430879976 1.39535110493 -893 4.46 -0.668448633889 1.41177144029 -894 4.465 -0.675548800568 1.42831547536 -895 4.47 -0.682731987121 1.44497858338 -896 4.475 -0.689998776444 1.4617557011 -897 4.48 -0.697349724964 1.4786413013 -898 4.485 -0.704785360256 1.49562936372 -899 4.49 -0.712306178496 1.5127133442 -900 4.495 -0.71991264176 1.52988614206 -901 4.5 -0.72760517516 1.54714006548 -902 4.505 -0.735384163795 1.56446679483 -903 4.51 -0.743249949514 1.58185734382 -904 4.515 -0.751202827484 1.59930201832 -905 4.52 -0.759243042541 1.61679037275 -906 4.525 -0.767370785319 1.63431116379 -907 4.53 -0.77558618814 1.65185230141 -908 4.535 -0.78388932065 1.66940079684 -909 4.54 -0.79228018519 1.68694270756 -910 4.545 -0.800758711886 1.70446307883 -911 4.55 -0.809324753428 1.72194588179 -912 4.555 -0.817978079543 1.73937394779 -913 4.56 -0.826718371119 1.75672889875 -914 4.565 -0.835545213978 1.77399107329 -915 4.57 -0.844458092266 1.79113944839 -916 4.575 -0.853456381435 1.80815155628 -917 4.58 -0.862539340806 1.82500339624 -918 4.585 -0.871706105668 1.84166934106 -919 4.59 -0.880955678905 1.85812203774 -920 4.595 -0.8902869221 1.87433230212 -921 4.6 -0.899698546108 1.89026900701 -922 4.605 -0.909189101044 1.90589896347 -923 4.61 -0.918756965663 1.92118679472 -924 4.615 -0.928400336089 1.93609480232 -925 4.62 -0.938117213855 1.95058282394 -926 4.625 -0.94790539321 1.96460808242 -927 4.63 -0.95776244765 1.97812502534 -928 4.635 -0.967685715614 1.9910851546 -929 4.64 -0.977672285316 2.00343684534 -930 4.645 -0.987718978626 2.01512515349 -931 4.65 -0.997822333974 2.0260916112 -932 4.655 -1.00797858819 2.03627400941 -933 4.66 -1.01818365723 2.0456061666 -934 4.665 -1.02843311571 2.05401768294 -935 4.67 -1.03872217513 2.06143367876 -936 4.675 -1.04904566084 2.06777451638 -937 4.68 -1.05939798751 2.07295550412 -938 4.685 -1.06977313302 2.07688658137 -939 4.69 -1.08016461086 2.07947198337 -940 4.695 -1.09056544071 2.08060988437 -941 4.7 -1.10096811714 2.08019201773 -942 4.705 -1.11136457649 2.07810327136 -943 4.71 -1.1217461615 2.07422125684 -944 4.715 -1.13210358386 2.06841585038 -945 4.72 -1.14242688426 2.06054870374 -946 4.725 -1.15270539002 2.05047272306 -947 4.73 -1.16292766999 2.03803151329 -948 4.735 -1.17308148655 2.02305878586 -949 4.74 -1.18315374459 2.00537772722 -950 4.745 -1.19313043724 1.98480032515 -951 4.75 -1.20299658809 1.96112665025 -952 4.755 -1.21273618968 1.93414408924 -953 4.76 -1.22233213811 1.90362652669 -954 4.765 -1.23176616331 1.86933347163 -955 4.77 -1.24101875491 1.83100912501 -956 4.775 -1.2500690832 1.78838138382 -957 4.78 -1.258894915 1.74116077734 -958 4.785 -1.267472524 1.68903933065 -959 4.79 -1.27577659525 1.63168935008 -960 4.795 -1.28378012334 1.56876212507 -961 4.8 -1.2914543039 1.49988654016 -962 4.805 -1.29876841788 1.42466759075 -963 4.81 -1.30568970824 1.34268479539 -964 4.815 -1.31218324828 1.25349049712 -965 4.82 -1.31821180134 1.15660804558 -966 4.825 -1.32373567099 1.05152985099 -967 4.83 -1.32871254121 0.93771530055 -968 4.835 -1.33309730572 0.814588526929 -969 4.84 -1.33684188582 0.681536017635 -970 4.845 -1.33989503585 0.537904053371 -971 4.85 -1.34220213536 0.382995962332 -972 4.855 -1.34370496704 0.216069176468 -973 4.86 -1.34434147951 0.0363320745594 -974 4.865 -1.34404553361 -0.157059404273 -975 4.87 -1.34274663128 -0.365005394306 -976 4.875 -1.34036962553 -0.588466003368 -977 4.88 -1.33683441024 -0.828465500116 -978 4.885 -1.33205558825 -1.08609681088 -979 4.89 -1.32594211612 -1.36252635035 -980 4.895 -1.31839692389 -1.65899921243 -981 4.9 -1.30931650788 -1.97684474978 -982 4.905 -1.29859049462 -2.31748257288 -983 4.91 -1.28610117356 -2.68242900227 -984 4.915 -1.27172299647 -3.07330401019 -985 4.92 -1.25532204062 -3.4918386911 -986 4.925 -1.23675543343 -3.93988330397 -987 4.93 -1.21587073517 -4.41941593278 -988 4.935 -1.19250527685 -4.93255181575 -989 4.94 -1.16648544962 -5.48155339828 -990 4.945 -1.13762594198 -6.06884116921 -991 4.95 -1.10572892071 -6.69700534538 -992 4.955 -1.07058315115 -7.36881847509 -993 4.96 -1.03196305193 -8.08724903738 -994 4.965 -0.989627679145 -8.85547612082 -995 4.97 -0.943319634133 -9.67690527303 -996 4.975 -0.892763888973 -10.5551856203 -997 4.98 -0.837666522926 -11.4942283658 -998 4.985 -0.77771336272 -12.498226784 -999 4.99 -0.712568518846 -13.5716778411 -1000 4.995 -0.641872809399 -14.7194055819 -1001 5.0 -0.565242062256 -15.9465864356 -1002 5.005 -0.482265285572 -17.2587766109 -1003 5.01 -0.392502695703 -18.6619417618 -1004 5.015 -0.295483590714 -20.1624891252 -1005 5.02 -0.190704056557 -21.7673023508 -1006 5.025 -0.0776244918804 -23.4837792622 -1007 5.03 0.044333063847 -25.3198728136 -1008 5.035 0.175787815566 -27.2841355285 -1009 5.04 0.317403329421 -29.3857677386 -1010 5.045 0.469890900953 -31.6346699663 -1011 5.05 0.634013196354 -34.0414998331 -1012 5.055 0.810588190438 -36.6177339091 -1013 5.06 1.00049342715 -39.3757349624 -1014 5.065 1.20467063088 -42.3288251097 -1015 5.07 1.42413069938 -45.4913654226 -1016 5.075 1.65995911215 -48.8788425956 -1017 5.08 1.91332179119 -52.5079633448 -1018 5.085 2.18547145457 -56.3967572736 -1019 5.09 2.47775450717 -60.5646890155 -1020 5.095 2.79161851719 -65.0327805461 -1021 5.1 3.12862033165 -69.8237446502 -1022 5.105 3.49043488938 -74.9621306288 -1023 5.11 3.87886479557 -80.4744834443 -1024 5.115 4.29585072846 -86.3895176278 -1025 5.12 4.74348275533 -92.7383074106 -1026 5.125 5.22401264325 -99.5544946944 -1027 5.13 5.73986725775 -106.87451665 -1028 5.135 6.29366315281 -114.737854923 -1029 5.14 6.8882224653 -123.18730863 -1030 5.145 7.52659023892 -132.26929359 -1031 5.15 8.21205331545 -142.034170457 -1032 5.155 8.94816094502 -152.536604761 -1033 5.16 9.73874728327 -163.835962162 -1034 5.165 10.5879559603 -175.996742589 -1035 5.17 11.5002669259 -189.089057369 -1036 5.175 12.4805257976 -203.189153881 -1037 5.18 13.5339759609 -218.379992806 -1038 5.185 14.6662936987 -234.751883587 -1039 5.19 15.8836266573 -252.403184411 -1040 5.195 17.1926359869 -271.44107367 -1041 5.2 18.6005425349 -291.982400745 -1042 5.205 20.1151775097 -314.154624805 -1043 5.21 21.7450380773 -338.096851371 -1044 5.215 23.4993484093 -363.960977527 -1045 5.22 25.3881267519 -391.912957955 -1046 5.225 27.4222591567 -422.134205425 -1047 5.23 29.6135805806 -454.823141013 -1048 5.235 31.9749641465 -490.196911175 -1049 5.24 34.5204194465 -528.493290872 -1050 5.245 37.2652008698 -569.972794324 -1051 5.25 40.2259270534 -614.921017618 -1052 5.255 43.420712682 -663.651240426 -1053 5.26 46.8693140065 -716.507317483 -1054 5.265 50.5932896164 -773.866894362 -1055 5.27 54.616178181 -836.14498648 -1056 5.275 58.9636950846 -903.797965209 -1057 5.28 63.6639501118 -977.328000686 -1058 5.285 68.747688604 -1057.2880173 -1059 5.29 74.2485588048 -1144.28722519 -1060 5.295 80.2034084511 -1238.99729941 -1061 5.3 86.6526140455 -1342.159288 -1062 5.305 93.6404466809 -1454.59134086 -1063 5.31 101.215478776 -1577.19736408 -1064 5.315 109.431036641 -1710.97671817 -1065 5.32 118.34570442 -1857.03509508 -1066 5.325 128.023885682 -2016.59672751 -1067 5.33 138.536429746 -2191.01810522 -1068 5.335 149.961330771 -2381.80339751 -1069 5.34 162.384508682 -2590.62180929 -1070 5.345 175.900682252 -2819.32713038 -1071 5.35 190.614346018 -3069.97977484 -1072 5.355 206.640864322 -3344.87165027 -1073 5.36 224.107697564 -3646.55424631 -1074 5.365 243.155777879 -3977.87038879 -1075 5.37 263.94105378 -4341.99017232 -1076 5.375 286.636226144 -4742.45166023 -1077 5.38 311.432700984 -5183.20703007 -1078 5.385 338.542788186 -5668.67494529 -1079 5.39 368.202179507 -6203.80005377 -1080 5.395 400.672744018 -6794.12065257 -1081 5.4 436.245684759 -7445.84572074 -1082 5.405 475.24510682 -8165.94271045 -1083 5.41 518.032054593 -8962.23770766 -1084 5.415 565.009084574 -9843.52983097 -1085 5.42 616.625450212 -10819.7220392 -1086 5.425 673.382986997 -11901.9708721 -1087 5.43 735.842799605 -13102.8580625 -1088 5.435 804.63286882 -14436.5874481 -1089 5.44 880.456714455 -15919.2111828 -1090 5.445 964.103272175 -17568.8899241 -1091 5.45 1056.45816742 -19406.1924747 -1092 5.455 1158.5165993 -21454.4412936 -1093 5.46 1271.39808224 -23740.1114163 -1094 5.465 1396.36333377 -26293.2916416 -1095 5.47 1534.83364542 -29148.2184174 -1096 5.475 1688.41312989 -32343.8947285 -1097 5.48 1858.91430495 -35924.8085125 -1098 5.485 2048.38755344 -39941.7677902 -1099 5.49 2259.15509234 -44452.8728701 -1100 5.495 2493.85019506 -49524.6497873 -1101 5.5 2755.46254268 -55233.3736945 -1102 5.505 3047.39073711 -61666.616398 -1103 5.51 3373.50319557 -68925.0588203 -1104 5.515 3738.20886949 -77124.6171126 -1105 5.52 4146.5394972 -86398.9407376 -1106 5.525 4604.24542007 -96902.3524517 -1107 5.53 5117.90737492 -108813.314199 -1108 5.535 5695.06713732 -122338.52003 -1109 5.54 6344.38044627 -137717.737992 -1110 5.545 7075.79631164 -155229.548338 -1111 5.55 7900.76761787 -175198.156456 -1112 5.555 8832.49892104 -198001.497004 -1113 5.56 9886.23853195 -224080.892415 -1114 5.565 11079.6234321 -253952.586497 -1115 5.57 12433.0873442 -288221.54474 -1116 5.575 13970.3444496 -327598.000683 -1117 5.58 15718.9639006 -372917.336362 -1118 5.585 17711.0535455 -425164.019948 -1119 5.59 19984.0753011 -485500.491894 -1120 5.595 22581.8195717 -555302.100981 -1121 5.6 25555.5722525 -636199.454754 -1122 5.605 28965.5154724 -730129.879058 -1123 5.61 32882.4127048 -839400.097247 -1124 5.615 37389.6406876 -966762.764619 -1125 5.62 42585.6453685 -1115510.15847 -1126 5.625 48586.9176207 -1289589.16849 -1127 5.63 55531.6077773 -1493742.80799 -1128 5.635 63583.9274287 -1733684.84106 -1129 5.64 72939.5241308 -2016315.88337 -1130 5.645 83832.0618829 -2349991.60166 -1131 5.65 96541.300368 -2744856.56324 -1132 5.655 111403.042767 -3213261.07776 -1133 5.66 128821.420452 -3770283.30061 -1134 5.665 149284.109551 -4434385.29693 -1135 5.67 173381.238005 -5228240.185 -1136 5.675 201828.953692 -6179778.54971 -1137 5.68 235498.900026 -7323516.93224 -1138 5.685 275455.2056 -8702250.57742 -1139 5.69 323001.06674 -10369218.4143 -1140 5.695 379737.623748 -12390882.7371 -1141 5.7 447638.654038 -14850512.384 -1142 5.705 529145.697826 -17852820.7393 -1143 5.71 627289.689791 -21529994.6762 -1144 5.715 745847.124656 -26049566.1236 -1145 5.72 889541.417924 -31624736.2614 -1146 5.725 1064303.6889 -38527980.3963 -1147 5.73 1277612.0471 -47109063.5591 -1148 5.735 1538935.10642 -57819017.4811 -1149 5.74 1860314.59485 -71242218.9505 -1150 5.745 2257134.5845 -88139540.3817 -1151 5.75 2749142.49547 -109506722.176 -1152 5.755 3361811.73098 -136653799.897 -1153 5.76 4128170.65016 -171313840.077 -1154 5.765 5091272.07333 -215792744.495 -1155 5.77 6307548.29223 -273176998.31 -1156 5.775 7851398.52158 -347623759.363 -1157 5.78 9821503.74726 -444768835.455 -1158 5.785 12349580.5127 -572304762.479 -1159 5.79 15612604.744 -740806327.342 -1160 5.795 19850012.3018 -964919124.004 -1161 5.8 25388097.1921 -1265085490.72 -1162 5.805 32674911.255 -1670073366.45 -1163 5.81 42330627.3386 -2220716617.13 -1164 5.815 55220893.742 -2975502155.22 -1165 5.82 72564721.5485 -4019002953.22 -1166 5.825 96094798.4335 -5474746758.15 -1167 5.83 128298297.388 -7525081897.32 -1168 5.835 172782757.396 -10442221387.6 -1169 5.84 234838762.891 -14637386017.7 -1170 5.845 322316442.616 -20739670704.4 -1171 5.85 447009526.718 -29724465089.5 -1172 5.855 626872755.056 -43125823862.6 -1173 5.86 889629660.718 -63393502739.0 -1174 5.865 1278740106.83 -94503868935.1 -1175 5.87 1863446791.23 -1.43025101229e+11 -1176 5.875 2756012237.96 -2.20012469835e+11 -1177 5.88 4141901662.1 -3.44454801129e+11 -1178 5.885 6333810219.82 -5.49690750348e+11 -1179 5.89 9870702215.02 -8.95661856872e+11 -1180 5.895 15704120493.1 -1.49296797827e+12 -1181 5.9 25558689542.6 -2.55153879404e+12 - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat deleted file mode 100644 index 2ad6d7b691..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat +++ /dev/null @@ -1,1187 +0,0 @@ -# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0) - -CH_H0 -N 1181 R 0.00000000001 5.9 - -1 0.00000000001 8.31299178857e-07 0.0 -2 0.005 8.31311879342e-07 -5.08022586688e-09 -3 0.01 8.31349981758e-07 -1.01608369733e-08 -4 0.015 8.31413488996e-07 -1.52422186449e-08 -5 0.02 8.31502405871e-07 -2.03247562721e-08 -6 0.025 8.31616739127e-07 -2.54088353865e-08 -7 0.03 8.31756497437e-07 -3.04948417048e-08 -8 0.035 8.319216914e-07 -3.55831611709e-08 -9 0.04 8.32112333547e-07 -4.06741800058e-08 -10 0.045 8.32328438343e-07 -4.57682847516e-08 -11 0.05 8.32570022183e-07 -5.08658623183e-08 -12 0.055 8.328371034e-07 -5.59673000292e-08 -13 0.06 8.33129702263e-07 -6.10729856679e-08 -14 0.065 8.33447840983e-07 -6.61833075238e-08 -15 0.07 8.33791543713e-07 -7.12986544391e-08 -16 0.075 8.34160836552e-07 -7.64194158551e-08 -17 0.08 8.34555747546e-07 -8.15459818584e-08 -18 0.085 8.34976306696e-07 -8.66787432278e-08 -19 0.09 8.35422545957e-07 -9.18180914814e-08 -20 0.095 8.35894499243e-07 -9.69644189231e-08 -21 0.1 8.36392202433e-07 -1.0211811869e-07 -22 0.105 8.36915693374e-07 -1.07279584798e-07 -23 0.11 8.37465011883e-07 -1.12449212192e-07 -24 0.115 8.38040199757e-07 -1.17627396792e-07 -25 0.12 8.38641300774e-07 -1.22814535539e-07 -26 0.125 8.392683607e-07 -1.28011026445e-07 -27 0.13 8.39921427291e-07 -1.33217268641e-07 -28 0.135 8.40600550305e-07 -1.38433662423e-07 -29 0.14 8.41305781504e-07 -1.43660609303e-07 -30 0.145 8.42037174658e-07 -1.48898512057e-07 -31 0.15 8.42794785557e-07 -1.54147774771e-07 -32 0.155 8.43578672015e-07 -1.59408802894e-07 -33 0.16 8.44388893873e-07 -1.64682003285e-07 -34 0.165 8.45225513015e-07 -1.69967784262e-07 -35 0.17 8.46088593367e-07 -1.75266555654e-07 -36 0.175 8.46978200908e-07 -1.80578728847e-07 -37 0.18 8.4789440368e-07 -1.85904716839e-07 -38 0.185 8.48837271792e-07 -1.91244934288e-07 -39 0.19 8.49806877432e-07 -1.96599797561e-07 -40 0.195 8.50803294874e-07 -2.01969724788e-07 -41 0.2 8.51826600486e-07 -2.07355135913e-07 -42 0.205 8.52876872743e-07 -2.12756452745e-07 -43 0.21 8.5395419223e-07 -2.18174099007e-07 -44 0.215 8.55058641658e-07 -2.23608500394e-07 -45 0.22 8.56190305871e-07 -2.29060084623e-07 -46 0.225 8.57349271858e-07 -2.34529281482e-07 -47 0.23 8.5853562876e-07 -2.40016522891e-07 -48 0.235 8.59749467885e-07 -2.4552224295e-07 -49 0.24 8.60990882715e-07 -2.51046877993e-07 -50 0.245 8.62259968921e-07 -2.56590866647e-07 -51 0.25 8.63556824372e-07 -2.62154649881e-07 -52 0.255 8.64881549149e-07 -2.67738671065e-07 -53 0.26 8.66234245555e-07 -2.73343376025e-07 -54 0.265 8.67615018129e-07 -2.78969213098e-07 -55 0.27 8.69023973658e-07 -2.84616633187e-07 -56 0.275 8.70461221189e-07 -2.90286089823e-07 -57 0.28 8.71926872044e-07 -2.95978039217e-07 -58 0.285 8.73421039834e-07 -3.0169294032e-07 -59 0.29 8.74943840469e-07 -3.07431254881e-07 -60 0.295 8.76495392179e-07 -3.13193447505e-07 -61 0.3 8.7807581552e-07 -3.18979985713e-07 -62 0.305 8.79685233396e-07 -3.24791340003e-07 -63 0.31 8.8132377107e-07 -3.30627983906e-07 -64 0.315 8.82991556179e-07 -3.36490394052e-07 -65 0.32 8.84688718753e-07 -3.42379050225e-07 -66 0.325 8.86415391229e-07 -3.48294435432e-07 -67 0.33 8.88171708466e-07 -3.54237035959e-07 -68 0.335 8.89957807764e-07 -3.60207341438e-07 -69 0.34 8.91773828877e-07 -3.66205844906e-07 -70 0.345 8.93619914037e-07 -3.72233042875e-07 -71 0.35 8.95496207963e-07 -3.78289435392e-07 -72 0.355 8.97402857887e-07 -3.84375526106e-07 -73 0.36 8.99340013567e-07 -3.90491822333e-07 -74 0.365 9.01307827305e-07 -3.96638835124e-07 -75 0.37 9.0330645397e-07 -4.02817079329e-07 -76 0.375 9.05336051015e-07 -4.09027073668e-07 -77 0.38 9.07396778494e-07 -4.152693408e-07 -78 0.385 9.09488799088e-07 -4.21544407387e-07 -79 0.39 9.11612278118e-07 -4.2785280417e-07 -80 0.395 9.13767383571e-07 -4.34195066035e-07 -81 0.4 9.15954286119e-07 -4.40571732086e-07 -82 0.405 9.18173159138e-07 -4.46983345718e-07 -83 0.41 9.20424178735e-07 -4.53430454687e-07 -84 0.415 9.22707523764e-07 -4.59913611186e-07 -85 0.42 9.25023375853e-07 -4.66433371919e-07 -86 0.425 9.27371919425e-07 -4.72990298174e-07 -87 0.43 9.29753341721e-07 -4.795849559e-07 -88 0.435 9.32167832821e-07 -4.86217915785e-07 -89 0.44 9.34615585674e-07 -4.9288975333e-07 -90 0.445 9.37096796117e-07 -4.99601048932e-07 -91 0.45 9.39611662902e-07 -5.0635238796e-07 -92 0.455 9.4216038772e-07 -5.13144360835e-07 -93 0.46 9.44743175226e-07 -5.19977563112e-07 -94 0.465 9.47360233068e-07 -5.26852595561e-07 -95 0.47 9.50011771908e-07 -5.33770064252e-07 -96 0.475 9.52698005456e-07 -5.40730580635e-07 -97 0.48 9.55419150489e-07 -5.47734761627e-07 -98 0.485 9.58175426884e-07 -5.54783229699e-07 -99 0.49 9.60967057644e-07 -5.61876612959e-07 -100 0.495 9.63794268928e-07 -5.69015545241e-07 -101 0.5 9.66657290077e-07 -5.76200666196e-07 -102 0.505 9.69556353647e-07 -5.83432621378e-07 -103 0.51 9.72491695434e-07 -5.90712062337e-07 -104 0.515 9.75463554509e-07 -5.9803964671e-07 -105 0.52 9.78472173246e-07 -6.05416038315e-07 -106 0.525 9.81517797354e-07 -6.12841907243e-07 -107 0.53 9.84600675908e-07 -6.20317929954e-07 -108 0.535 9.87721061381e-07 -6.27844789373e-07 -109 0.54 9.90879209678e-07 -6.3542317499e-07 -110 0.545 9.94075380168e-07 -6.43053782955e-07 -111 0.55 9.97309835716e-07 -6.50737316177e-07 -112 0.555 1.00058284272e-06 -6.58474484431e-07 -113 0.56 1.00389467115e-06 -6.66266004455e-07 -114 0.565 1.00724559456e-06 -6.74112600053e-07 -115 0.57 1.01063589016e-06 -6.82015002204e-07 -116 0.575 1.01406583882e-06 -6.89973949166e-07 -117 0.58 1.01753572513e-06 -6.97990186581e-07 -118 0.585 1.02104583743e-06 -7.06064467589e-07 -119 0.59 1.02459646782e-06 -7.14197552934e-07 -120 0.595 1.02818791224e-06 -7.22390211075e-07 -121 0.6 1.03182047051e-06 -7.30643218304e-07 -122 0.605 1.03549444631e-06 -7.38957358854e-07 -123 0.61 1.0392101473e-06 -7.47333425021e-07 -124 0.615 1.04296788511e-06 -7.55772217275e-07 -125 0.62 1.04676797537e-06 -7.64274544386e-07 -126 0.625 1.0506107378e-06 -7.72841223537e-07 -127 0.63 1.05449649623e-06 -7.81473080451e-07 -128 0.635 1.05842557863e-06 -7.90170949513e-07 -129 0.64 1.06239831715e-06 -7.98935673896e-07 -130 0.645 1.06641504821e-06 -8.07768105686e-07 -131 0.65 1.07047611249e-06 -8.1666910601e-07 -132 0.655 1.074581855e-06 -8.25639545171e-07 -133 0.66 1.07873262514e-06 -8.34680302772e-07 -134 0.665 1.08292877671e-06 -8.43792267857e-07 -135 0.67 1.08717066799e-06 -8.52976339042e-07 -136 0.675 1.09145866179e-06 -8.62233424653e-07 -137 0.68 1.09579312546e-06 -8.71564442867e-07 -138 0.685 1.10017443099e-06 -8.80970321849e-07 -139 0.69 1.10460295501e-06 -8.90451999898e-07 -140 0.695 1.1090790789e-06 -9.0001042559e-07 -141 0.7 1.11360318878e-06 -9.09646557926e-07 -142 0.705 1.1181756756e-06 -9.19361366479e-07 -143 0.71 1.1227969352e-06 -9.29155831544e-07 -144 0.715 1.12746736833e-06 -9.39030944294e-07 -145 0.72 1.13218738073e-06 -9.48987706931e-07 -146 0.725 1.13695738317e-06 -9.59027132844e-07 -147 0.73 1.14177779154e-06 -9.6915024677e-07 -148 0.735 1.14664902685e-06 -9.79358084952e-07 -149 0.74 1.15157151534e-06 -9.89651695304e-07 -150 0.745 1.15654568852e-06 -1.00003213758e-06 -151 0.75 1.16157198322e-06 -1.01050048352e-06 -152 0.755 1.16665084166e-06 -1.02105781707e-06 -153 0.76 1.17178271153e-06 -1.0317052345e-06 -154 0.765 1.176968046e-06 -1.0424438446e-06 -155 0.77 1.18220730383e-06 -1.05327476888e-06 -156 0.775 1.18750094943e-06 -1.0641991417e-06 -157 0.78 1.19284945291e-06 -1.07521811051e-06 -158 0.785 1.19825329013e-06 -1.08633283599e-06 -159 0.79 1.20371294282e-06 -1.09754449225e-06 -160 0.795 1.20922889858e-06 -1.10885426703e-06 -161 0.8 1.21480165102e-06 -1.12026336191e-06 -162 0.805 1.22043169976e-06 -1.13177299243e-06 -163 0.81 1.22611955055e-06 -1.14338438839e-06 -164 0.815 1.23186571533e-06 -1.15509879397e-06 -165 0.82 1.23767071227e-06 -1.16691746799e-06 -166 0.825 1.24353506591e-06 -1.17884168407e-06 -167 0.83 1.24945930716e-06 -1.19087273088e-06 -168 0.835 1.25544397344e-06 -1.20301191233e-06 -169 0.84 1.26148960871e-06 -1.21526054778e-06 -170 0.845 1.26759676357e-06 -1.22761997229e-06 -171 0.85 1.27376599533e-06 -1.2400915368e-06 -172 0.855 1.27999786811e-06 -1.2526766084e-06 -173 0.86 1.2862929529e-06 -1.26537657052e-06 -174 0.865 1.29265182763e-06 -1.27819282318e-06 -175 0.87 1.29907507731e-06 -1.29112678323e-06 -176 0.875 1.30556329404e-06 -1.30417988457e-06 -177 0.88 1.31211707714e-06 -1.31735357842e-06 -178 0.885 1.31873703325e-06 -1.33064933354e-06 -179 0.89 1.32542377639e-06 -1.34406863648e-06 -180 0.895 1.33217792804e-06 -1.35761299185e-06 -181 0.9 1.33900011726e-06 -1.37128392257e-06 -182 0.905 1.34589098079e-06 -1.38508297012e-06 -183 0.91 1.35285116309e-06 -1.39901169482e-06 -184 0.915 1.3598813165e-06 -1.41307167609e-06 -185 0.92 1.36698210128e-06 -1.42726451271e-06 -186 0.925 1.37415418575e-06 -1.44159182311e-06 -187 0.93 1.38139824636e-06 -1.45605524565e-06 -188 0.935 1.38871496782e-06 -1.47065643891e-06 -189 0.94 1.39610504317e-06 -1.48539708196e-06 -190 0.945 1.40356917389e-06 -1.50027887466e-06 -191 0.95 1.41110807003e-06 -1.51530353796e-06 -192 0.955 1.41872245029e-06 -1.5304728142e-06 -193 0.96 1.42641304213e-06 -1.54578846742e-06 -194 0.965 1.4341805819e-06 -1.56125228366e-06 -195 0.97 1.44202581492e-06 -1.57686607128e-06 -196 0.975 1.44994949562e-06 -1.59263166129e-06 -197 0.98 1.45795238763e-06 -1.60855090765e-06 -198 0.985 1.46603526391e-06 -1.62462568762e-06 -199 0.99 1.47419890689e-06 -1.64085790209e-06 -200 0.995 1.48244410853e-06 -1.65724947591e-06 -201 1.0 1.4907716705e-06 -1.67380235825e-06 -202 1.005 1.49918240425e-06 -1.69051852294e-06 -203 1.01 1.50767713119e-06 -1.70739996882e-06 -204 1.015 1.51625668278e-06 -1.72444872011e-06 -205 1.02 1.52492190065e-06 -1.74166682675e-06 -206 1.025 1.53367363676e-06 -1.75905636483e-06 -207 1.03 1.54251275352e-06 -1.77661943691e-06 -208 1.035 1.5514401239e-06 -1.7943581724e-06 -209 1.04 1.56045663161e-06 -1.81227472801e-06 -210 1.045 1.56956317119e-06 -1.83037128807e-06 -211 1.05 1.57876064818e-06 -1.84865006497e-06 -212 1.055 1.58804997927e-06 -1.86711329958e-06 -213 1.06 1.59743209239e-06 -1.88576326162e-06 -214 1.065 1.60690792693e-06 -1.90460225011e-06 -215 1.07 1.61647843382e-06 -1.92363259378e-06 -216 1.075 1.62614457572e-06 -1.94285665153e-06 -217 1.08 1.63590732717e-06 -1.9622768128e-06 -218 1.085 1.64576767472e-06 -1.98189549811e-06 -219 1.09 1.65572661711e-06 -2.00171515944e-06 -220 1.095 1.66578516541e-06 -2.02173828072e-06 -221 1.1 1.67594434321e-06 -2.04196737828e-06 -222 1.105 1.68620518674e-06 -2.06240500133e-06 -223 1.11 1.69656874507e-06 -2.08305373245e-06 -224 1.115 1.70703608027e-06 -2.10391618807e-06 -225 1.12 1.71760826757e-06 -2.12499501897e-06 -226 1.125 1.72828639555e-06 -2.14629291076e-06 -227 1.13 1.73907156631e-06 -2.16781258443e-06 -228 1.135 1.74996489563e-06 -2.18955679685e-06 -229 1.14 1.76096751317e-06 -2.21152834128e-06 -230 1.145 1.77208056264e-06 -2.23373004793e-06 -231 1.15 1.78330520203e-06 -2.2561647845e-06 -232 1.155 1.79464260371e-06 -2.27883545672e-06 -233 1.16 1.80609395472e-06 -2.30174500894e-06 -234 1.165 1.8176604569e-06 -2.32489642465e-06 -235 1.17 1.82934332711e-06 -2.34829272711e-06 -236 1.175 1.84114379742e-06 -2.3719369799e-06 -237 1.18 1.85306311533e-06 -2.39583228755e-06 -238 1.185 1.86510254397e-06 -2.41998179612e-06 -239 1.19 1.87726336227e-06 -2.44438869382e-06 -240 1.195 1.88954686527e-06 -2.46905621166e-06 -241 1.2 1.90195436421e-06 -2.49398762405e-06 -242 1.205 1.91448718686e-06 -2.51918624948e-06 -243 1.21 1.92714667767e-06 -2.54465545114e-06 -244 1.215 1.93993419801e-06 -2.57039863763e-06 -245 1.22 1.95285112644e-06 -2.59641926361e-06 -246 1.225 1.96589885888e-06 -2.62272083047e-06 -247 1.23 1.97907880889e-06 -2.64930688708e-06 -248 1.235 1.99239240789e-06 -2.67618103045e-06 -249 1.24 2.00584110541e-06 -2.7033469065e-06 -250 1.245 2.01942636933e-06 -2.73080821073e-06 -251 1.25 2.03314968614e-06 -2.75856868904e-06 -252 1.255 2.04701256117e-06 -2.78663213843e-06 -253 1.26 2.06101651889e-06 -2.81500240778e-06 -254 1.265 2.07516310312e-06 -2.84368339865e-06 -255 1.27 2.08945387733e-06 -2.87267906608e-06 -256 1.275 2.10389042492e-06 -2.90199341934e-06 -257 1.28 2.11847434944e-06 -2.93163052284e-06 -258 1.285 2.13320727493e-06 -2.96159449687e-06 -259 1.29 2.14809084615e-06 -2.99188951851e-06 -260 1.295 2.16312672891e-06 -3.02251982249e-06 -261 1.3 2.17831661033e-06 -3.053489702e-06 -262 1.305 2.19366219914e-06 -3.08480350968e-06 -263 1.31 2.209165226e-06 -3.11646565841e-06 -264 1.315 2.22482744375e-06 -3.14848062234e-06 -265 1.32 2.2406506278e-06 -3.18085293774e-06 -266 1.325 2.25663657638e-06 -3.21358720397e-06 -267 1.33 2.27278711086e-06 -3.24668808447e-06 -268 1.335 2.28910407612e-06 -3.28016030771e-06 -269 1.34 2.30558934083e-06 -3.3140086682e-06 -270 1.345 2.3222447978e-06 -3.34823802748e-06 -271 1.35 2.33907236431e-06 -3.3828533152e-06 -272 1.355 2.35607398249e-06 -3.41785953011e-06 -273 1.36 2.37325161961e-06 -3.45326174113e-06 -274 1.365 2.39060726846e-06 -3.48906508847e-06 -275 1.37 2.40814294773e-06 -3.5252747847e-06 -276 1.375 2.42586070236e-06 -3.56189611585e-06 -277 1.38 2.44376260388e-06 -3.59893444259e-06 -278 1.385 2.46185075083e-06 -3.63639520132e-06 -279 1.39 2.48012726913e-06 -3.67428390542e-06 -280 1.395 2.49859431245e-06 -3.71260614638e-06 -281 1.4 2.5172540626e-06 -3.75136759503e-06 -282 1.405 2.53610872999e-06 -3.79057400279e-06 -283 1.41 2.55516055395e-06 -3.83023120289e-06 -284 1.415 2.5744118032e-06 -3.8703451117e-06 -285 1.42 2.59386477624e-06 -3.91092172994e-06 -286 1.425 2.61352180182e-06 -3.95196714407e-06 -287 1.43 2.63338523929e-06 -3.99348752761e-06 -288 1.435 2.65345747914e-06 -4.03548914248e-06 -289 1.44 2.67374094335e-06 -4.07797834041e-06 -290 1.445 2.69423808592e-06 -4.12096156431e-06 -291 1.45 2.71495139326e-06 -4.16444534976e-06 -292 1.455 2.73588338473e-06 -4.20843632642e-06 -293 1.46 2.75703661305e-06 -4.25294121951e-06 -294 1.465 2.77841366481e-06 -4.29796685135e-06 -295 1.47 2.80001716099e-06 -4.34352014284e-06 -296 1.475 2.82184975737e-06 -4.38960811508e-06 -297 1.48 2.84391414514e-06 -4.43623789087e-06 -298 1.485 2.86621305132e-06 -4.48341669642e-06 -299 1.49 2.88874923936e-06 -4.53115186288e-06 -300 1.495 2.91152550961e-06 -4.57945082809e-06 -301 1.5 2.93454469988e-06 -4.62832113824e-06 -302 1.505 2.95780968599e-06 -4.67777044958e-06 -303 1.51 2.98132338232e-06 -4.72780653019e-06 -304 1.515 3.00508874237e-06 -4.77843726176e-06 -305 1.52 3.02910875934e-06 -4.8296706414e-06 -306 1.525 3.05338646671e-06 -4.88151478347e-06 -307 1.53 3.07792493883e-06 -4.93397792148e-06 -308 1.535 3.10272729151e-06 -4.98706840998e-06 -309 1.54 3.12779668264e-06 -5.0407947265e-06 -310 1.545 3.15313631282e-06 -5.09516547352e-06 -311 1.55 3.17874942596e-06 -5.1501893805e-06 -312 1.555 3.20463930998e-06 -5.20587530591e-06 -313 1.56 3.23080929736e-06 -5.26223223928e-06 -314 1.565 3.25726276591e-06 -5.31926930335e-06 -315 1.57 3.28400313937e-06 -5.37699575622e-06 -316 1.575 3.31103388811e-06 -5.43542099351e-06 -317 1.58 3.33835852983e-06 -5.49455455061e-06 -318 1.585 3.36598063027e-06 -5.55440610491e-06 -319 1.59 3.3939038039e-06 -5.61498547818e-06 -320 1.595 3.42213171469e-06 -5.67630263881e-06 -321 1.6 3.45066807679e-06 -5.73836770428e-06 -322 1.605 3.47951665535e-06 -5.80119094353e-06 -323 1.61 3.50868126721e-06 -5.86478277949e-06 -324 1.615 3.53816578176e-06 -5.92915379152e-06 -325 1.62 3.56797412164e-06 -5.99431471802e-06 -326 1.625 3.59811026362e-06 -6.06027645901e-06 -327 1.63 3.62857823935e-06 -6.12705007878e-06 -328 1.635 3.65938213625e-06 -6.19464680859e-06 -329 1.64 3.69052609828e-06 -6.26307804942e-06 -330 1.645 3.72201432687e-06 -6.33235537472e-06 -331 1.65 3.75385108174e-06 -6.40249053329e-06 -332 1.655 3.7860406818e-06 -6.47349545215e-06 -333 1.66 3.81858750603e-06 -6.54538223952e-06 -334 1.665 3.85149599445e-06 -6.61816318773e-06 -335 1.67 3.88477064897e-06 -6.69185077636e-06 -336 1.675 3.91841603439e-06 -6.76645767527e-06 -337 1.68 3.95243677933e-06 -6.84199674779e-06 -338 1.685 3.98683757724e-06 -6.91848105395e-06 -339 1.69 4.02162318735e-06 -6.99592385369e-06 -340 1.695 4.0567984357e-06 -7.07433861024e-06 -341 1.7 4.09236821615e-06 -7.1537389935e-06 -342 1.705 4.12833749146e-06 -7.23413888348e-06 -343 1.71 4.16471129431e-06 -7.31555237378e-06 -344 1.715 4.20149472837e-06 -7.39799377524e-06 -345 1.72 4.23869296945e-06 -7.48147761951e-06 -346 1.725 4.27631126656e-06 -7.56601866276e-06 -347 1.73 4.31435494304e-06 -7.65163188951e-06 -348 1.735 4.35282939777e-06 -7.73833251637e-06 -349 1.74 4.39174010628e-06 -7.82613599606e-06 -350 1.745 4.43109262196e-06 -7.91505802129e-06 -351 1.75 4.47089257728e-06 -8.00511452888e-06 -352 1.755 4.51114568501e-06 -8.09632170383e-06 -353 1.76 4.55185773948e-06 -8.18869598359e-06 -354 1.765 4.59303461783e-06 -8.28225406224e-06 -355 1.77 4.63468228135e-06 -8.37701289495e-06 -356 1.775 4.67680677673e-06 -8.47298970233e-06 -357 1.78 4.71941423746e-06 -8.57020197498e-06 -358 1.785 4.76251088518e-06 -8.6686674781e-06 -359 1.79 4.80610303102e-06 -8.76840425614e-06 -360 1.795 4.85019707706e-06 -8.86943063759e-06 -361 1.8 4.89479951775e-06 -8.97176523982e-06 -362 1.805 4.93991694133e-06 -9.07542697405e-06 -363 1.81 4.98555603137e-06 -9.18043505034e-06 -364 1.815 5.03172356824e-06 -9.28680898277e-06 -365 1.82 5.07842643065e-06 -9.39456859463e-06 -366 1.825 5.1256715972e-06 -9.50373402376e-06 -367 1.83 5.17346614799e-06 -9.61432572795e-06 -368 1.835 5.22181726623e-06 -9.72636449046e-06 -369 1.84 5.27073223983e-06 -9.83987142565e-06 -370 1.845 5.32021846317e-06 -9.95486798471e-06 -371 1.85 5.37028343869e-06 -1.00713759615e-05 -372 1.855 5.4209347787e-06 -1.01894174984e-05 -373 1.86 5.47218020708e-06 -1.03090150925e-05 -374 1.865 5.52402756113e-06 -1.04301916018e-05 -375 1.87 5.57648479332e-06 -1.05529702512e-05 -376 1.875 5.62955997318e-06 -1.06773746392e-05 -377 1.88 5.68326128921e-06 -1.08034287443e-05 -378 1.885 5.73759705074e-06 -1.09311569317e-05 -379 1.89 5.79257568991e-06 -1.10605839597e-05 -380 1.895 5.84820576365e-06 -1.11917349875e-05 -381 1.9 5.9044959557e-06 -1.1324635581e-05 -382 1.905 5.96145507868e-06 -1.1459311721e-05 -383 1.91 6.01909207614e-06 -1.159578981e-05 -384 1.915 6.07741602472e-06 -1.17340966795e-05 -385 1.92 6.13643613633e-06 -1.1874259598e-05 -386 1.925 6.19616176028e-06 -1.20163062784e-05 -387 1.93 6.25660238563e-06 -1.21602648858e-05 -388 1.935 6.31776764337e-06 -1.2306164046e-05 -389 1.94 6.37966730881e-06 -1.2454032853e-05 -390 1.945 6.4423113039e-06 -1.26039008777e-05 -391 1.95 6.50570969968e-06 -1.27557981764e-05 -392 1.955 6.56987271868e-06 -1.29097552992e-05 -393 1.96 6.63481073744e-06 -1.30658032991e-05 -394 1.965 6.70053428904e-06 -1.32239737407e-05 -395 1.97 6.76705406569e-06 -1.33842987095e-05 -396 1.975 6.83438092135e-06 -1.35468108212e-05 -397 1.98 6.90252587437e-06 -1.37115432313e-05 -398 1.985 6.9715001103e-06 -1.38785296443e-05 -399 1.99 7.04131498456e-06 -1.40478043244e-05 -400 1.995 7.11198202534e-06 -1.42194021048e-05 -401 2.0 7.18351293643e-06 -1.43933583983e-05 -402 2.005 7.25591960015e-06 -1.45697092078e-05 -403 2.01 7.32921408034e-06 -1.47484911367e-05 -404 2.015 7.40340862538e-06 -1.49297414001e-05 -405 2.02 7.47851567126e-06 -1.51134978357e-05 -406 2.025 7.55454784477e-06 -1.52997989149e-05 -407 2.03 7.63151796664e-06 -1.54886837548e-05 -408 2.035 7.70943905484e-06 -1.56801921294e-05 -409 2.04 7.78832432786e-06 -1.58743644819e-05 -410 2.045 7.86818720812e-06 -1.60712419368e-05 -411 2.05 7.94904132539e-06 -1.62708663124e-05 -412 2.055 8.03090052028e-06 -1.64732801334e-05 -413 2.06 8.11377884783e-06 -1.66785266439e-05 -414 2.065 8.19769058112e-06 -1.68866498205e-05 -415 2.07 8.28265021498e-06 -1.70976943859e-05 -416 2.075 8.36867246973e-06 -1.73117058224e-05 -417 2.08 8.45577229504e-06 -1.75287303862e-05 -418 2.085 8.54396487383e-06 -1.77488151213e-05 -419 2.09 8.63326562623e-06 -1.79720078742e-05 -420 2.095 8.72369021366e-06 -1.81983573089e-05 -421 2.1 8.81525454291e-06 -1.84279129219e-05 -422 2.105 8.90797477037e-06 -1.86607250574e-05 -423 2.11 9.00186730632e-06 -1.88968449235e-05 -424 2.115 9.09694881925e-06 -1.91363246079e-05 -425 2.12 9.19323624035e-06 -1.93792170942e-05 -426 2.125 9.29074676797e-06 -1.96255762792e-05 -427 2.13 9.3894978723e-06 -1.98754569891e-05 -428 2.135 9.48950729998e-06 -2.01289149975e-05 -429 2.14 9.59079307895e-06 -2.0386007043e-05 -430 2.145 9.69337352328e-06 -2.0646790847e-05 -431 2.15 9.79726723816e-06 -2.09113251325e-05 -432 2.155 9.90249312492e-06 -2.11796696427e-05 -433 2.16 1.00090703862e-05 -2.14518851604e-05 -434 2.165 1.01170185312e-05 -2.17280335274e-05 -435 2.17 1.0226357381e-05 -2.20081776645e-05 -436 2.175 1.03371070741e-05 -2.22923815921e-05 -437 2.18 1.04492880718e-05 -2.25807104507e-05 -438 2.185 1.05629211639e-05 -2.28732305225e-05 -439 2.19 1.06780274747e-05 -2.31700092526e-05 -440 2.195 1.07946284685e-05 -2.34711152716e-05 -441 2.2 1.09127459559e-05 -2.37766184177e-05 -442 2.205 1.10324020996e-05 -2.40865897603e-05 -443 2.21 1.1153619421e-05 -2.44011016227e-05 -444 2.215 1.1276420806e-05 -2.47202276068e-05 -445 2.22 1.1400829512e-05 -2.50440426173e-05 -446 2.225 1.15268691742e-05 -2.53726228865e-05 -447 2.23 1.16545638122e-05 -2.57060459999e-05 -448 2.235 1.17839378371e-05 -2.60443909225e-05 -449 2.24 1.19150160583e-05 -2.63877380248e-05 -450 2.245 1.20478236906e-05 -2.67361691104e-05 -451 2.25 1.21823863614e-05 -2.70897674434e-05 -452 2.255 1.23187301183e-05 -2.74486177767e-05 -453 2.26 1.24568814362e-05 -2.78128063808e-05 -454 2.265 1.25968672255e-05 -2.81824210732e-05 -455 2.27 1.27387148393e-05 -2.85575512484e-05 -456 2.275 1.2882452082e-05 -2.8938287909e-05 -457 2.28 1.30281072169e-05 -2.93247236961e-05 -458 2.285 1.31757089746e-05 -2.97169529222e-05 -459 2.29 1.33252865617e-05 -3.01150716033e-05 -460 2.295 1.34768696692e-05 -3.05191774923e-05 -461 2.3 1.36304884811e-05 -3.09293701129e-05 -462 2.305 1.37861736837e-05 -3.13457507949e-05 -463 2.31 1.39439564744e-05 -3.17684227088e-05 -464 2.315 1.41038685711e-05 -3.21974909027e-05 -465 2.32 1.4265942222e-05 -3.26330623389e-05 -466 2.325 1.44302102147e-05 -3.30752459319e-05 -467 2.33 1.45967058863e-05 -3.35241525868e-05 -468 2.335 1.47654631337e-05 -3.39798952387e-05 -469 2.34 1.49365164236e-05 -3.44425888929e-05 -470 2.345 1.51099008028e-05 -3.49123506661e-05 -471 2.35 1.52856519091e-05 -3.53892998283e-05 -472 2.355 1.54638059823e-05 -3.58735578454e-05 -473 2.36 1.5644399875e-05 -3.63652484235e-05 -474 2.365 1.5827471064e-05 -3.6864497553e-05 -475 2.37 1.60130576619e-05 -3.73714335546e-05 -476 2.375 1.62011984287e-05 -3.78861871259e-05 -477 2.38 1.63919327842e-05 -3.8408891389e-05 -478 2.385 1.65853008196e-05 -3.89396819392e-05 -479 2.39 1.67813433108e-05 -3.94786968946e-05 -480 2.395 1.69801017302e-05 -4.00260769471e-05 -481 2.4 1.71816182608e-05 -4.05819654141e-05 -482 2.405 1.73859358083e-05 -4.11465082917e-05 -483 2.41 1.75930980154e-05 -4.17198543087e-05 -484 2.415 1.78031492756e-05 -4.2302154982e-05 -485 2.42 1.80161347468e-05 -4.28935646732e-05 -486 2.425 1.8232100366e-05 -4.34942406464e-05 -487 2.43 1.84510928639e-05 -4.41043431271e-05 -488 2.435 1.867315978e-05 -4.47240353626e-05 -489 2.44 1.88983494775e-05 -4.53534836838e-05 -490 2.445 1.91267111593e-05 -4.5992857568e-05 -491 2.45 1.93582948834e-05 -4.66423297035e-05 -492 2.455 1.95931515798e-05 -4.73020760552e-05 -493 2.46 1.98313330663e-05 -4.7972275932e-05 -494 2.465 2.0072892066e-05 -4.86531120554e-05 -495 2.47 2.03178822241e-05 -4.934477063e-05 -496 2.475 2.05663581258e-05 -5.0047441415e-05 -497 2.48 2.08183753141e-05 -5.07613177981e-05 -498 2.485 2.10739903081e-05 -5.14865968699e-05 -499 2.49 2.13332606218e-05 -5.2223479501e-05 -500 2.495 2.15962447833e-05 -5.29721704204e-05 -501 2.5 2.1863002354e-05 -5.37328782956e-05 -502 2.505 2.21335939488e-05 -5.45058158144e-05 -503 2.51 2.2408081256e-05 -5.52911997691e-05 -504 2.515 2.26865270586e-05 -5.60892511416e-05 -505 2.52 2.2968995255e-05 -5.69001951914e-05 -506 2.525 2.32555508808e-05 -5.7724261545e-05 -507 2.53 2.35462601308e-05 -5.85616842874e-05 -508 2.535 2.38411903818e-05 -5.94127020559e-05 -509 2.54 2.4140410215e-05 -6.02775581357e-05 -510 2.545 2.44439894401e-05 -6.11565005577e-05 -511 2.55 2.4751999119e-05 -6.20497821989e-05 -512 2.555 2.50645115902e-05 -6.29576608845e-05 -513 2.56 2.53816004941e-05 -6.38803994929e-05 -514 2.565 2.57033407981e-05 -6.48182660624e-05 -515 2.57 2.60298088232e-05 -6.57715339011e-05 -516 2.575 2.63610822701e-05 -6.67404816988e-05 -517 2.58 2.66972402468e-05 -6.77253936414e-05 -518 2.585 2.70383632961e-05 -6.87265595285e-05 -519 2.59 2.73845334242e-05 -6.97442748928e-05 -520 2.595 2.77358341295e-05 -7.07788411232e-05 -521 2.6 2.80923504321e-05 -7.18305655899e-05 -522 2.605 2.84541689045e-05 -7.2899761773e-05 -523 2.61 2.88213777019e-05 -7.39867493937e-05 -524 2.615 2.9194066594e-05 -7.50918545487e-05 -525 2.62 2.95723269973e-05 -7.62154098474e-05 -526 2.625 2.99562520078e-05 -7.73577545531e-05 -527 2.63 3.03459364349e-05 -7.85192347261e-05 -528 2.635 3.07414768354e-05 -7.97002033716e-05 -529 2.64 3.11429715491e-05 -8.09010205901e-05 -530 2.645 3.15505207341e-05 -8.21220537315e-05 -531 2.65 3.19642264038e-05 -8.33636775529e-05 -532 2.655 3.23841924642e-05 -8.46262743804e-05 -533 2.66 3.28105247523e-05 -8.59102342737e-05 -534 2.665 3.32433310749e-05 -8.72159551958e-05 -535 2.67 3.36827212489e-05 -8.85438431857e-05 -536 2.675 3.41288071419e-05 -8.98943125358e-05 -537 2.68 3.45817027139e-05 -9.12677859732e-05 -538 2.685 3.50415240602e-05 -9.26646948451e-05 -539 2.69 3.55083894545e-05 -9.40854793091e-05 -540 2.695 3.5982419394e-05 -9.55305885275e-05 -541 2.7 3.64637366445e-05 -9.70004808664e-05 -542 2.705 3.6952466287e-05 -9.84956240998e-05 -543 2.71 3.74487357654e-05 -0.000100016495618 -544 2.715 3.79526749351e-05 -0.000101563582641 -545 2.72 3.84644161125e-05 -0.000103137382438 -546 2.725 3.89840941261e-05 -0.000104738402552 -547 2.73 3.95118463681e-05 -0.000106367161026 -548 2.735 4.00478128477e-05 -0.000108024186641 -549 2.74 4.05921362454e-05 -0.000109710019156 -550 2.745 4.11449619684e-05 -0.000111425209554 -551 2.75 4.17064382075e-05 -0.000113170320292 -552 2.755 4.22767159949e-05 -0.000114945925565 -553 2.76 4.28559492636e-05 -0.000116752611562 -554 2.765 4.34442949084e-05 -0.000118590976746 -555 2.77 4.40419128474e-05 -0.000120461632126 -556 2.775 4.46489660857e-05 -0.00012236520154 -557 2.78 4.52656207804e-05 -0.000124302321953 -558 2.785 4.58920463068e-05 -0.000126273643749 -559 2.79 4.65284153262e-05 -0.000128279831037 -560 2.795 4.71749038557e-05 -0.000130321561968 -561 2.8 4.78316913387e-05 -0.000132399529053 -562 2.805 4.84989607177e-05 -0.000134514439491 -563 2.81 4.91768985087e-05 -0.000136667015506 -564 2.815 4.98656948772e-05 -0.000138857994693 -565 2.82 5.05655437156e-05 -0.000141088130372 -566 2.825 5.12766427231e-05 -0.000143358191948 -567 2.83 5.1999193487e-05 -0.000145668965281 -568 2.835 5.27334015657e-05 -0.000148021253073 -569 2.84 5.34794765741e-05 -0.000150415875248 -570 2.845 5.42376322705e-05 -0.000152853669359 -571 2.85 5.50080866459e-05 -0.000155335490996 -572 2.855 5.57910620153e-05 -0.000157862214202 -573 2.86 5.6586785111e-05 -0.000160434731906 -574 2.865 5.73954871779e-05 -0.000163053956365 -575 2.87 5.82174040715e-05 -0.000165720819612 -576 2.875 5.90527763579e-05 -0.000168436273922 -577 2.88 5.99018494163e-05 -0.000171201292287 -578 2.885 6.07648735434e-05 -0.000174016868901 -579 2.89 6.1642104061e-05 -0.000176884019661 -580 2.895 6.25338014258e-05 -0.000179803782675 -581 2.9 6.34402313416e-05 -0.000182777218794 -582 2.905 6.43616648745e-05 -0.000185805412141 -583 2.91 6.52983785703e-05 -0.00018888947067 -584 2.915 6.62506545756e-05 -0.000192030526728 -585 2.92 6.72187807609e-05 -0.000195229737635 -586 2.925 6.82030508468e-05 -0.000198488286279 -587 2.93 6.92037645336e-05 -0.000201807381729 -588 2.935 7.02212276337e-05 -0.000205188259858 -589 2.94 7.12557522072e-05 -0.000208632183983 -590 2.945 7.23076567009e-05 -0.000212140445527 -591 2.95 7.33772660902e-05 -0.000215714364695 -592 2.955 7.4464912025e-05 -0.000219355291161 -593 2.96 7.55709329787e-05 -0.000223064604784 -594 2.965 7.6695674401e-05 -0.000226843716335 -595 2.97 7.78394888742e-05 -0.000230694068243 -596 2.975 7.90027362736e-05 -0.000234617135366 -597 2.98 8.01857839315e-05 -0.000238614425777 -598 2.985 8.13890068051e-05 -0.000242687481569 -599 2.99 8.2612787649e-05 -0.000246837879686 -600 2.995 8.38575171915e-05 -0.000251067232775 -601 3.0 8.5123594315e-05 -0.000255377190056 -602 3.005 8.64114262414e-05 -0.00025976943822 -603 3.01 8.77214287216e-05 -0.000264245702345 -604 3.015 8.90540262299e-05 -0.000268807746844 -605 3.02 9.04096521629e-05 -0.00027345737643 -606 3.025 9.17887490437e-05 -0.000278196437111 -607 3.03 9.31917687307e-05 -0.000283026817209 -608 3.035 9.46191726318e-05 -0.000287950448409 -609 3.04 9.60714319243e-05 -0.000292969306835 -610 3.045 9.75490277791e-05 -0.00029808541415 -611 3.05 9.90524515918e-05 -0.000303300838692 -612 3.055 0.000100582205219 -0.000308617696638 -613 3.06 0.00010213880122 -0.000314038153196 -614 3.065 0.000103722763105 -0.000319564423834 -615 3.07 0.00010533462559 -0.000325198775538 -616 3.075 0.000106974934859 -0.000330943528104 -617 3.08 0.000108644248826 -0.000336801055472 -618 3.085 0.000110343137417 -0.000342773787082 -619 3.09 0.000112072182845 -0.000348864209281 -620 3.095 0.000113831979899 -0.000355074866761 -621 3.1 0.000115623136242 -0.000361408364033 -622 3.105 0.000117446272712 -0.000367867366952 -623 3.11 0.000119302023632 -0.000374454604269 -624 3.115 0.00012119103713 -0.000381172869238 -625 3.12 0.000123113975466 -0.000388025021262 -626 3.125 0.000125071515363 -0.00039501398758 -627 3.13 0.000127064348356 -0.000402142765009 -628 3.135 0.000129093181141 -0.000409414421725 -629 3.14 0.000131158735937 -0.000416832099099 -630 3.145 0.000133261750856 -0.000424399013585 -631 3.15 0.000135402980286 -0.000432118458649 -632 3.155 0.000137583195277 -0.000439993806767 -633 3.16 0.000139803183943 -0.000448028511469 -634 3.165 0.000142063751875 -0.000456226109438 -635 3.17 0.000144365722558 -0.000464590222675 -636 3.175 0.000146709937805 -0.00047312456072 -637 3.18 0.000149097258201 -0.000481832922931 -638 3.185 0.000151528563555 -0.000490719200839 -639 3.19 0.000154004753373 -0.000499787380554 -640 3.195 0.00015652674733 -0.000509041545252 -641 3.2 0.000159095485766 -0.000518485877719 -642 3.205 0.00016171193019 -0.000528124662981 -643 3.21 0.000164377063795 -0.000537962290996 -644 3.215 0.000167091891994 -0.000548003259429 -645 3.22 0.000169857442964 -0.000558252176503 -646 3.225 0.000172674768203 -0.000568713763934 -647 3.23 0.000175544943111 -0.000579392859944 -648 3.235 0.000178469067573 -0.000590294422366 -649 3.24 0.000181448266573 -0.000601423531834 -650 3.245 0.000184483690807 -0.000612785395066 -651 3.25 0.000187576517332 -0.00062438534824 -652 3.255 0.000190727950214 -0.000636228860468 -653 3.26 0.000193939221204 -0.000648321537367 -654 3.265 0.00019721159043 -0.000660669124741 -655 3.27 0.00020054634711 -0.00067327751236 -656 3.275 0.000203944810275 -0.000686152737851 -657 3.28 0.000207408329526 -0.000699300990707 -658 3.285 0.000210938285795 -0.000712728616408 -659 3.29 0.000214536092145 -0.000726442120659 -660 3.295 0.000218203194574 -0.000740448173763 -661 3.3 0.000221941072853 -0.000754753615105 -662 3.305 0.000225751241384 -0.000769365457783 -663 3.31 0.000229635250076 -0.000784290893369 -664 3.315 0.000233594685253 -0.000799537296803 -665 3.32 0.000237631170585 -0.000815112231445 -666 3.325 0.000241746368037 -0.000831023454264 -667 3.33 0.000245941978856 -0.000847278921187 -668 3.335 0.000250219744578 -0.000863886792607 -669 3.34 0.000254581448062 -0.000880855439046 -670 3.345 0.000259028914559 -0.000898193447 -671 3.35 0.000263564012803 -0.000915909624944 -672 3.355 0.000268188656139 -0.000934013009529 -673 3.36 0.000272904803681 -0.000952512871956 -674 3.365 0.000277714461496 -0.000971418724544 -675 3.37 0.00028261968383 -0.000990740327495 -676 3.375 0.000287622574365 -0.00101048769586 -677 3.38 0.000292725287511 -0.00103067110673 -678 3.385 0.000297930029732 -0.00105130110662 -679 3.39 0.000303239060915 -0.00107238851907 -680 3.395 0.000308654695775 -0.00109394445256 -681 3.4 0.000314179305295 -0.00111598030851 -682 3.405 0.000319815318218 -0.00113850778969 -683 3.41 0.000325565222571 -0.00116153890879 -684 3.415 0.000331431567237 -0.00118508599725 -685 3.42 0.000337416963572 -0.0012091617144 -686 3.425 0.00034352408707 -0.00123377905688 -687 3.43 0.00034975567907 -0.00125895136831 -688 3.435 0.000356114548516 -0.00128469234929 -689 3.44 0.00036260357377 -0.00131101606772 -690 3.445 0.000369225704476 -0.00133793696938 -691 3.45 0.000375983963472 -0.00136546988893 -692 3.455 0.000382881448764 -0.00139363006116 -693 3.46 0.000389921335559 -0.00142243313265 -694 3.465 0.000397106878349 -0.00145189517377 -695 3.47 0.000404441413065 -0.00148203269108 -696 3.475 0.000411928359287 -0.00151286264004 -697 3.48 0.000419571222521 -0.00154440243828 -698 3.485 0.000427373596547 -0.00157666997906 -699 3.49 0.000435339165827 -0.00160968364541 -700 3.495 0.000443471707993 -0.00164346232447 -701 3.5 0.000451775096406 -0.00167802542249 -702 3.505 0.000460253302787 -0.00171339288016 -703 3.51 0.000468910399928 -0.00174958518852 -704 3.515 0.000477750564487 -0.00178662340532 -705 3.52 0.000486778079864 -0.00182452917192 -706 3.525 0.000495997339159 -0.00186332473077 -707 3.53 0.000505412848226 -0.00190303294335 -708 3.535 0.000515029228811 -0.00194367730884 -709 3.54 0.000524851221791 -0.0019852819832 -710 3.545 0.000534883690507 -0.00202787179905 -711 3.55 0.000545131624194 -0.00207147228608 -712 3.555 0.000555600141525 -0.00211610969215 -713 3.56 0.000566294494251 -0.00216181100505 -714 3.565 0.00057722007096 -0.00220860397506 -715 3.57 0.000588382400945 -0.00225651713812 -716 3.575 0.000599787158193 -0.00230557983985 -717 3.58 0.000611440165494 -0.00235582226031 -718 3.585 0.000623347398678 -0.0024072754396 -719 3.59 0.000635514990981 -0.00245997130425 -720 3.595 0.000647949237544 -0.00251394269457 -721 3.6 0.000660656600053 -0.00256922339284 -722 3.605 0.000673643711519 -0.0026258481524 -723 3.61 0.000686917381213 -0.0026838527278 -724 3.615 0.000700484599743 -0.00274327390588 -725 3.62 0.0007143525443 -0.00280414953792 -726 3.625 0.000728528584064 -0.00286651857282 -727 3.63 0.00074302028577 -0.00293042109146 -728 3.635 0.000757835419465 -0.00299589834214 -729 3.64 0.00077298196443 -0.00306299277728 -730 3.645 0.000788468115298 -0.00313174809127 -731 3.65 0.00080430228836 -0.0032022092597 -732 3.655 0.000820493128072 -0.00327442257983 -733 3.66 0.000837049513768 -0.00334843571248 -734 3.665 0.000853980566583 -0.00342429772532 -735 3.67 0.000871295656603 -0.00350205913767 -736 3.675 0.000889004410235 -0.00358177196677 -737 3.68 0.000907116717816 -0.0036634897757 -738 3.685 0.000925642741464 -0.00374726772288 -739 3.69 0.000944592923189 -0.00383316261331 -740 3.695 0.000963977993247 -0.00392123295158 -741 3.7 0.000983808978782 -0.00401153899666 -742 3.705 0.00100409721274 -0.00410414281866 -743 3.71 0.00102485434306 -0.0041991083575 -744 3.715 0.00104609234218 -0.00429650148362 -745 3.72 0.00106782351686 -0.00439639006083 -746 3.725 0.00109006051829 -0.00449884401137 -747 3.73 0.00111281635256 -0.00460393538319 -748 3.735 0.00113610439144 -0.00471173841962 -749 3.74 0.00115993838358 -0.0048223296315 -750 3.745 0.001184332466 -0.00493578787184 -751 3.75 0.001209301176 -0.00505219441312 -752 3.755 0.00123485946344 -0.00517163302729 -753 3.76 0.0012610227035 -0.00529419006869 -754 3.765 0.00128780670973 -0.0054199545598 -755 3.77 0.00131522774766 -0.00554901828018 -756 3.775 0.0013433025488 -0.00568147585847 -757 3.78 0.00137204832512 -0.00581742486775 -758 3.785 0.00140148278404 -0.00595696592432 -759 3.79 0.00143162414387 -0.00610020278999 -760 3.795 0.00146249114979 -0.00624724247807 -761 3.8 0.00149410309045 -0.00639819536327 -762 3.805 0.00152647981497 -0.00655317529545 -763 3.81 0.00155964175068 -0.0067122997176 -764 3.815 0.00159360992135 -0.00687568978806 -765 3.82 0.00162840596609 -0.00704347050725 -766 3.825 0.0016640521589 -0.00721577084895 -767 3.83 0.00170057142885 -0.00739272389648 -768 3.835 0.00173798738102 -0.00757446698385 -769 3.84 0.00177632431806 -0.00776114184208 -770 3.845 0.00181560726259 -0.00795289475095 -771 3.85 0.00185586198036 -0.0081498766964 -772 3.855 0.0018971150041 -0.00835224353366 -773 3.86 0.00193939365838 -0.00856015615658 -774 3.865 0.00198272608519 -0.00877378067317 -775 3.87 0.00202714127046 -0.00899328858777 -776 3.875 0.00207266907156 -0.00921885698995 -777 3.88 0.00211934024563 -0.00945066875063 -778 3.885 0.00216718647908 -0.00968891272545 -779 3.89 0.00221624041797 -0.00993378396592 -780 3.895 0.00226653569959 -0.0101854839385 -781 3.9 0.00231810698504 -0.010444220752 -782 3.905 0.00237098999309 -0.0107102093936 -783 3.91 0.00242522153513 -0.0109836719738 -784 3.915 0.00248083955145 -0.0112648379811 -785 3.92 0.00253788314876 -0.0115539445459 -786 3.925 0.00259639263913 -0.0118512367146 -787 3.93 0.00265640958019 -0.0121569677349 -788 3.935 0.00271797681698 -0.0124713993511 -789 3.94 0.0027811385251 -0.0127948021119 -790 3.945 0.0028459402556 -0.0131274556891 -791 3.95 0.00291242898136 -0.0134696492094 -792 3.955 0.00298065314524 -0.0138216815987 -793 3.96 0.00305066271001 -0.0141838619404 -794 3.965 0.00312250920998 -0.014556509847 -795 3.97 0.00319624580468 -0.0149399558469 -796 3.975 0.00327192733437 -0.0153345417861 -797 3.98 0.00334961037773 -0.015740621246 -798 3.985 0.00342935331158 -0.0161585599771 -799 3.99 0.00351121637284 -0.0165887363512 -800 3.995 0.00359526172284 -0.0170315418299 -801 4.0 0.00368155351393 -0.0174873814531 -802 4.005 0.00377015795868 -0.0179566743468 -803 4.01 0.00386114340158 -0.0184398542503 -804 4.015 0.0039545803935 -0.018937370066 -805 4.02 0.00405054176891 -0.0194496864302 -806 4.025 0.00414910272605 -0.0199772843078 -807 4.03 0.00425034091005 -0.0205206616104 -808 4.035 0.00435433649935 -0.0210803338398 -809 4.04 0.00446117229521 -0.0216568347578 -810 4.045 0.00457093381484 -0.0222507170832 -811 4.05 0.00468370938792 -0.0228625532173 -812 4.055 0.00479959025692 -0.0234929359995 -813 4.06 0.00491867068121 -0.024142479493 -814 4.065 0.00504104804527 -0.0248118198046 -815 4.07 0.00516682297097 -0.0255016159366 -816 4.075 0.00529609943428 -0.0262125506753 -817 4.08 0.00542898488647 -0.0269453315159 -818 4.085 0.00556559038007 -0.027700691626 -819 4.09 0.00570603069971 -0.0284793908497 -820 4.095 0.0058504244981 -0.0292822167532 -821 4.1 0.00599889443734 -0.030109985715 -822 4.105 0.00615156733583 -0.0309635440615 -823 4.11 0.0063085743209 -0.0318437692512 -824 4.115 0.00647005098758 -0.0327515711084 -825 4.12 0.00663613756361 -0.0336878931099 -826 4.125 0.00680697908102 -0.034653713726 -827 4.13 0.00698272555457 -0.0356500478196 -828 4.135 0.00716353216735 -0.0366779481042 -829 4.14 0.0073495594638 -0.0377385066656 -830 4.145 0.0075409735505 -0.0388328565482 -831 4.15 0.00773794630512 -0.0399621734106 -832 4.155 0.00794065559368 -0.0411276772525 -833 4.16 0.00814928549684 -0.042330634217 -834 4.165 0.00836402654522 -0.0435723584709 -835 4.17 0.0085850759644 -0.0448542141675 -836 4.175 0.00881263792994 -0.0461776174955 -837 4.18 0.00904692383288 -0.0475440388177 -838 4.185 0.00928815255613 -0.0489550049041 -839 4.19 0.00953655076231 -0.0504121012635 -840 4.195 0.00979235319349 -0.0519169745786 -841 4.2 0.0100558029833 -0.0534713352492 -842 4.205 0.0103271519824 -0.0550769600489 -843 4.21 0.0106066610966 -0.0567356949005 -844 4.215 0.0108946006406 -0.0584494577757 -845 4.22 0.0111912507051 -0.0602202417253 -846 4.225 0.0114969015406 -0.062050118046 -847 4.23 0.0118118539562 -0.0639412395903 -848 4.235 0.0121364197367 -0.0658958442267 -849 4.24 0.012470922076 -0.067916258457 -850 4.245 0.0128156960301 -0.0700049011991 -851 4.25 0.0131710889888 -0.0721642877423 -852 4.255 0.0135374611677 -0.0743970338844 -853 4.26 0.0139151861219 -0.0767058602593 -854 4.265 0.014304651281 -0.0790935968639 -855 4.27 0.0147062585078 -0.0815631877955 -856 4.275 0.0151204246812 -0.0841176962079 -857 4.28 0.0155475823042 -0.0867603094993 -858 4.285 0.0159881801386 -0.0894943447425 -859 4.29 0.0164426838677 -0.0923232543688 -860 4.295 0.0169115767876 -0.0952506321199 -861 4.3 0.0173953605294 -0.0982802192798 -862 4.305 0.0178945558128 -0.101415911201 -863 4.31 0.0184097032337 -0.104661764143 -864 4.315 0.0189413640867 -0.10802200243 -865 4.32 0.0194901212233 -0.111501025957 -866 4.325 0.0200565799499 -0.115103418051 -867 4.33 0.0206413689653 -0.118833953712 -868 4.335 0.0212451413402 -0.122697608246 -869 4.34 0.0218685755415 -0.126699566324 -870 4.345 0.0225123765025 -0.130845231472 -871 4.35 0.0231772767419 -0.135140236021 -872 4.355 0.0238640375338 -0.139590451555 -873 4.36 0.0245734501309 -0.144201999854 -874 4.365 0.0253063370442 -0.148981264382 -875 4.37 0.0260635533812 -0.153934902343 -876 4.375 0.026845988246 -0.159069857327 -877 4.38 0.0276545662041 -0.164393372582 -878 4.385 0.0284902488154 -0.169913004955 -879 4.39 0.0293540362382 -0.17563663951 -880 4.395 0.0302469689086 -0.1815725049 -881 4.4 0.0311701292983 -0.187729189489 -882 4.405 0.0321246437553 -0.1941156583 -883 4.41 0.0331116844312 -0.200741270811 -884 4.415 0.0341324712999 -0.207615799658 -885 4.42 0.0351882742722 -0.214749450282 -886 4.425 0.0362804154108 -0.222152881586 -887 4.43 0.0374102712517 -0.229837227642 -888 4.435 0.0385792752363 -0.237814120514 -889 4.44 0.0397889202612 -0.246095714261 -890 4.445 0.0410407613506 -0.254694710173 -891 4.45 0.0423364184582 -0.263624383317 -892 4.455 0.0436775794054 -0.272898610473 -893 4.46 0.0450660029627 -0.282531899512 -894 4.465 0.0465035220816 -0.292539420323 -895 4.47 0.0479920472858 -0.302937037366 -896 4.475 0.0495335702287 -0.313741343932 -897 4.48 0.0511301674268 -0.324969698225 -898 4.485 0.0527840041788 -0.336640261353 -899 4.49 0.0544973386792 -0.348772037343 -900 4.495 0.0562725263372 -0.361384915296 -901 4.5 0.0581120243122 -0.374499713802 -902 4.505 0.0600183962773 -0.388138227742 -903 4.51 0.061994317423 -0.402323277621 -904 4.515 0.0640425797141 -0.417078761574 -905 4.52 0.0661660974138 -0.432429710191 -906 4.525 0.0683679128891 -0.448402344343 -907 4.53 0.0706512027136 -0.465024136173 -908 4.535 0.073019284083 -0.482323873428 -909 4.54 0.0754756215615 -0.500331727349 -910 4.545 0.0780238341766 -0.519079324312 -911 4.55 0.0806677028821 -0.538599821447 -912 4.555 0.0834111784101 -0.558927986473 -913 4.56 0.086258389532 -0.580100281991 -914 4.565 0.089213651754 -0.602154954519 -915 4.57 0.0922814764698 -0.625132128529 -916 4.575 0.0954665805958 -0.64907390581 -917 4.58 0.0987738967184 -0.674024470462 -918 4.585 0.10220858378 -0.700030199868 -919 4.59 0.105776038336 -0.727139782014 -920 4.595 0.109481906417 -0.755404339532 -921 4.6 0.113332096021 -0.784877560882 -922 4.605 0.117332790295 -0.815615839121 -923 4.61 0.121490461414 -0.847678418713 -924 4.615 0.125811885227 -0.881127550889 -925 4.62 0.130304156696 -0.916028658079 -926 4.625 0.134974706183 -0.952450507992 -927 4.63 0.139831316636 -0.990465397941 -928 4.635 0.144882141715 -1.03014935006 -929 4.64 0.150135724932 -1.07158231809 -930 4.645 0.155601019853 -1.11484840651 -931 4.65 0.16128741142 -1.16003610269 -932 4.655 0.167204738482 -1.20723852309 -933 4.66 0.173363317582 -1.25655367412 -934 4.665 0.179773968093 -1.30808472898 -935 4.67 0.18644803878 -1.36194032109 -936 4.675 0.193397435869 -1.41823485552 -937 4.68 0.200634652726 -1.47708883947 -938 4.685 0.208172801234 -1.538629233 -939 4.69 0.216025644979 -1.60298982133 -940 4.695 0.224207634357 -1.67031161036 -941 4.7 0.232733943712 -1.74074324652 -942 4.705 0.241620510648 -1.81444146303 -943 4.71 0.25088407763 -1.89157155397 -944 4.715 0.260542236043 -1.97230787817 -945 4.72 0.270613472835 -2.05683439503 -946 4.725 0.281117219932 -2.14534523411 -947 4.73 0.292073906588 -2.23804530116 -948 4.735 0.303505014862 -2.33515092273 -949 4.74 0.315433138416 -2.43689053224 -950 4.745 0.327882044859 -2.54350540019 -951 4.75 0.340876741855 -2.65525041161 -952 4.755 0.354443547243 -2.7723948941 -953 4.76 0.368610163431 -2.89522349972 -954 4.765 0.383405756347 -3.02403714482 -955 4.77 0.398861039231 -3.15915401153 -956 4.775 0.41500836161 -3.30091061555 -957 4.78 0.431881803779 -3.44966294464 -958 4.785 0.449517277168 -3.605787673 -959 4.79 0.467952630971 -3.76968345691 -960 4.795 0.487227765485 -3.94177231736 -961 4.8 0.507384752575 -4.12250111602 -962 4.805 0.528467963779 -4.31234313117 -963 4.81 0.550524206551 -4.51179974091 -964 4.815 0.573602869206 -4.72140222141 -965 4.82 0.597756075162 -4.94171366863 -966 4.825 0.623038847117 -5.17333105247 -967 4.83 0.649509281848 -5.41688741325 -968 4.835 0.677228736371 -5.67305421097 -969 4.84 0.706262026252 -5.94254383863 -970 4.845 0.736677636918 -6.22611231206 -971 4.85 0.768547948892 -6.52456214925 -972 4.855 0.80194947792 -6.83874545363 -973 4.86 0.83696313106 -7.1695672167 -974 4.865 0.873674479871 -7.51798885654 -975 4.87 0.912174051913 -7.88503201045 -976 4.875 0.952557641892 -8.27178260098 -977 4.88 0.99492664386 -8.67939519657 -978 4.885 1.039388406 -9.10909768949 -979 4.89 1.08605660966 -9.56219631585 -980 4.895 1.13505167436 -10.0400810443 -981 4.9 1.18650119077 -10.5442313627 -982 4.905 1.24054038366 -11.0762224932 -983 4.91 1.29731260703 -11.6377320709 -984 4.915 1.35696987397 -12.2305473228 -985 4.92 1.41967342364 -12.8565727854 -986 4.925 1.48559432829 -13.5178386065 -987 4.93 1.55491414345 -14.2165094776 -988 4.935 1.62782560432 -14.954894247 -989 4.94 1.70453337214 -15.7354562708 -990 4.945 1.78525483427 -16.5608245604 -991 4.95 1.87022096207 -17.4338057949 -992 4.955 1.95967723126 -18.3573972661 -993 4.96 2.05388460937 -19.334800837 -994 4.965 2.15312061585 -20.3694379976 -995 4.97 2.2576804602 -21.4649661082 -996 4.975 2.36787826467 -22.6252959338 -997 4.98 2.48404837798 -23.8546105764 -998 4.985 2.60654678746 -25.1573859257 -999 4.99 2.73575263756 -26.5384127576 -1000 4.995 2.87206986318 -28.0028206236 -1001 5.0 3.01592894733 -29.5561036851 -1002 5.005 3.16778881309 -31.2041486619 -1003 5.01 3.32813886106 -32.9532650805 -1004 5.015 3.49750116418 -34.8102180247 -1005 5.02 3.67643283298 -36.7822636079 -1006 5.025 3.86552856558 -38.8771874117 -1007 5.03 4.06542339778 -41.1033461537 -1008 5.035 4.27679567015 -43.4697128755 -1009 5.04 4.5003702306 -45.9859259687 -1010 5.045 4.73692189228 -48.6623423875 -1011 5.05 4.98727916893 -51.5100954302 -1012 5.055 5.25232831128 -54.541157508 -1013 5.06 5.53301767082 -57.7684083632 -1014 5.065 5.83036241932 -61.2057092413 -1015 5.07 6.14544965515 -64.8679835725 -1016 5.075 6.47944393068 -68.7713047748 -1017 5.08 6.83359323776 -72.932991849 -1018 5.085 7.20923549226 -77.3717135068 -1019 5.09 7.60780556221 -82.1076016453 -1020 5.095 8.0308428886 -87.1623750651 -1021 5.1 8.47999975234 -92.5594744222 -1022 5.105 8.95705024636 -98.3242095025 -1023 5.11 9.46390001734 -104.483920024 -1024 5.115 10.0025968481 -111.068151294 -1025 5.12 10.5753421583 -118.108846194 -1026 5.125 11.1845035092 -125.640555102 -1027 5.13 11.8326282071 -133.700665567 -1028 5.135 12.5224581076 -142.329653702 -1029 5.14 13.2569457368 -151.571359502 -1030 5.145 14.0392718529 -161.473288528 -1031 5.15 14.8728645886 -172.086942643 -1032 5.155 15.7614203254 -183.468182807 -1033 5.16 16.7089264689 -195.677627253 -1034 5.165 17.7196863113 -208.781088723 -1035 5.17 18.7983461863 -222.850054882 -1036 5.175 19.9499251427 -237.962216459 -1037 5.18 21.1798473892 -254.202048193 -1038 5.185 22.4939777874 -271.661448228 -1039 5.19 23.8986607007 -290.440442256 -1040 5.195 25.4007625403 -310.647959428 -1041 5.2 27.0077183864 -332.402687834 -1042 5.205 28.7275831036 -355.834018326 -1043 5.21 30.5690874167 -381.08308641 -1044 5.215 32.5416994626 -408.303923128 -1045 5.22 34.6556923958 -437.664727134 -1046 5.225 36.9222186841 -469.349271621 -1047 5.23 39.3533918079 -503.55846139 -1048 5.235 41.9623761558 -540.512057232 -1049 5.24 44.7634859999 -580.450586842 -1050 5.245 47.7722945362 -623.637463887 -1051 5.25 51.0057540911 -670.361339484 -1052 5.255 54.482328722 -720.938713389 -1053 5.26 58.222140587 -775.716835588 -1054 5.265 62.2471316187 -835.076932894 -1055 5.27 66.5812422252 -899.437799498 -1056 5.275 71.2506089426 -969.259795455 -1057 5.28 76.2837832029 -1045.04930272 -1058 5.285 81.711973641 -1127.36369479 -1059 5.29 87.5693146646 -1216.8168834 -1060 5.295 93.893164347 -1314.08551392 -1061 5.3 100.724435087 -1419.91589085 -1062 5.305 108.10796091 -1535.13172545 -1063 5.31 116.092905777 -1660.64281006 -1064 5.315 124.73321783 -1797.45473792 -1065 5.32 134.088135121 -1946.67980334 -1066 5.325 144.222749115 -2109.54923589 -1067 5.33 155.208633055 -2287.42694343 -1068 5.335 167.124543223 -2481.82496345 -1069 5.34 180.0572022 -2694.42085009 -1070 5.345 194.102174433 -2927.07725682 -1071 5.35 209.36484581 -3181.86401181 -1072 5.355 225.961520551 -3461.08302601 -1073 5.36 244.020650514 -3767.29642351 -1074 5.365 263.684214129 -4103.35834097 -1075 5.37 285.109264557 -4472.45090895 -1076 5.375 308.46966942 -4878.12500478 -1077 5.38 333.958067611 -5324.34645507 -1078 5.385 361.788072356 -5815.54846929 -1079 5.39 392.196753863 -6356.69120514 -1080 5.395 425.447439765 -6953.32950597 -1081 5.4 461.832877143 -7611.69001217 -1082 5.405 501.678806405 -8338.75903774 -1083 5.41 545.348004761 -9142.38282363 -1084 5.415 593.244865738 -10031.3820373 -1085 5.42 645.820591276 -11015.68269 -1086 5.425 703.57908462 -12106.4659962 -1087 5.43 767.0836459 -13316.3401164 -1088 5.435 836.964588164 -14659.5372095 -1089 5.44 913.927910152 -16152.1397986 -1090 5.445 998.765183767 -17812.3411276 -1091 5.45 1092.36483954 -19660.7449851 -1092 5.455 1195.72506302 -21720.7114182 -1093 5.46 1309.96854996 -24018.7558713 -1094 5.465 1436.35940883 -26585.0106144 -1095 5.47 1576.32254765 -29453.7588927 -1096 5.475 1731.46593848 -32664.0541036 -1097 5.48 1903.60622026 -36260.4385302 -1098 5.485 2094.79817923 -40293.7788208 -1099 5.49 2307.36874045 -44822.2385774 -1100 5.495 2543.95621436 -49912.4122166 -1101 5.5 2807.55567471 -55640.6488261 -1102 5.505 3101.57150066 -62094.6002142 -1103 5.51 3429.87830306 -69375.0339383 -1104 5.515 3796.89167797 -77597.9600438 -1105 5.52 4207.65049744 -86897.1298384 -1106 5.525 4667.91276723 -97426.976642 -1107 5.53 5184.26746489 -109366.082529 -1108 5.535 5764.26523328 -122921.272189 -1109 5.54 6416.57136028 -138332.455868 -1110 5.545 7151.14514692 -155878.368733 -1111 5.55 7979.45057787 -175883.38511 -1112 5.555 8914.70419213 -198725.624049 -1113 5.56 9972.16724736 -224846.609452 -1114 5.565 11169.4907256 -254762.805471 -1115 5.57 12527.1235034 -289079.418826 -1116 5.575 14068.7961785 -328506.947433 -1117 5.58 15822.095705 -373881.063382 -1118 5.585 17819.1492531 -426186.553416 -1119 5.59 20097.4397323 -486586.208276 -1120 5.595 22700.7803778 -556455.762347 -1121 5.6 25680.48194 -637426.248155 -1122 5.605 29096.7536364 -731435.460488 -1123 5.61 33020.3884938 -840790.640792 -1124 5.615 37534.795529 -968245.017485 -1125 5.62 42738.4559856 -1117091.50268 -1126 5.625 48747.8993768 -1291277.69016 -1127 5.63 55701.3183864 -1495547.37524 -1128 5.635 63762.9710814 -1735615.19174 -1129 5.64 73128.5560849 -2018382.72409 -1130 5.645 84031.7935812 -2352206.71961 -1131 5.65 96752.5051511 -2747232.95284 -1132 5.655 111626.562261 -3215813.08417 -1133 5.66 129058.17172 -3773026.78288 -1134 5.665 149535.09312 -4437337.81351 -1135 5.67 173647.546875 -5231421.20537 -1136 5.675 202111.783487 -6183209.69609 -1137 5.68 235799.560429 -7327222.25628 -1138 5.685 275775.133279 -8706256.87756 -1139 5.69 323341.839971 -10373555.6006 -1140 5.695 380100.979 -12395584.2516 -1141 5.7 448026.504816 -14855615.686 -1142 5.705 529560.156125 -17858367.867 -1143 5.71 627733.090584 -21536032.8982 -1144 5.715 746322.053888 -26056148.6972 -1145 5.72 890050.744612 -31631923.3162 -1146 5.725 1064850.60201 -38535839.9678 -1147 5.73 1278200.09801 -47117672.8003 -1148 5.735 1539568.25801 -57828464.0874 -1149 5.74 1860997.27824 -71252602.8402 -1150 5.745 2257871.76507 -88150975.6842 -1151 5.75 2749939.74956 -109519339.591 -1152 5.755 3362675.33565 -136667749.506 -1153 5.76 4129107.68815 -171329294.699 -1154 5.765 5092290.5566 -215809903.716 -1155 5.77 6308657.30745 -273196093.331 -1156 5.775 7852608.40245 -347645058.856 -1157 5.78 9822826.27903 -444792652.679 -1158 5.785 12351029.1761 -572331463.941 -1159 5.79 15614195.007 -740836343.412 -1160 5.795 19851761.9704 -964952961.956 -1161 5.8 25390026.834 -1265123750.87 -1162 5.805 32677044.7126 -1670116762.16 -1163 5.81 42332992.355 -2220765999.89 -1164 5.815 55223522.7267 -2975558546.03 -1165 5.82 72567652.5207 -4019067582.33 -1166 5.825 96098076.1892 -5474821115.58 -1167 5.83 128301974.954 -7525167797.49 -1168 5.835 172786897.851 -10442321052.7 -1169 5.84 234843441.663 -14637502185.9 -1170 5.845 322321750.402 -20739806771.4 -1171 5.85 447015573.215 -29724625295.8 -1172 5.855 626879673.777 -43126013542.2 -1173 5.86 889637615.256 -63393728654.1 -1174 5.865 1278749299.07 -94504139730.6 -1175 5.87 1863457472.26 -1.43025428057e+11 -1176 5.875 2756024722.63 -2.20012867219e+11 -1177 5.88 4141916348.74 -3.44455288186e+11 -1178 5.885 6333827617.32 -5.49691352523e+11 -1179 5.89 9870722980.34 -8.95662608449e+11 -1180 5.895 15704145484.1 -1.49296892607e+12 -1181 5.9 25558719893.6 -2.55154000294e+12 - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat deleted file mode 100644 index d660fee308..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/table_dihedral_frustrated.dat +++ /dev/null @@ -1,735 +0,0 @@ -# Table of the potential and its negative derivative for frustrated alpha helix -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 - -FRUSTRATED_ALPHA -N 360 DEGREES - -1 0.0 -2.74081145103 0.0783990792662 -2 1.0 -2.81950869101 0.0789852583442 -3 2.0 -2.89876136749 0.0795096391909 -4 3.0 -2.97850675562 0.0799703813963 -5 4.0 -3.05868032959 0.0803657243943 -6 5.0 -3.13921584545 0.0806939935737 -7 6.0 -3.22004543014 0.0809536062381 -8 7.0 -3.30109967628 0.0811430773977 -9 8.0 -3.38230774267 0.0812610253741 -10 9.0 -3.46359746038 0.0813061772009 -11 10.0 -3.54489544401 0.0812773738039 -12 11.0 -3.62612720812 0.0811735749433 -13 12.0 -3.70721728841 0.0809938639029 -14 13.0 -3.78808936748 0.080737451911 -15 14.0 -3.86866640485 0.0804036822781 -16 15.0 -3.94887077101 0.0799920342374 -17 16.0 -4.02862438516 0.0795021264757 -18 17.0 -4.10784885622 0.0789337203415 -19 18.0 -4.18646562704 0.0782867227197 -20 19.0 -4.26439612115 0.0775611885609 -21 20.0 -4.34156189202 0.0767573230567 -22 21.0 -4.41788477419 0.0758754834523 -23 22.0 -4.49328703609 0.0749161804868 -24 23.0 -4.56769153408 0.0738800794563 -25 24.0 -4.64102186743 0.0727680008923 -26 25.0 -4.71320253365 0.0715809208518 -27 26.0 -4.78415908407 0.0703199708131 -28 27.0 -4.85381827903 0.0689864371778 -29 28.0 -4.92210824234 0.067581760373 -30 29.0 -4.98895861476 0.0661075335571 -31 30.0 -5.05430070586 0.0645655009259 -32 31.0 -5.11806764409 0.0629575556235 -33 32.0 -5.18019452449 0.061285737258 -34 33.0 -5.24061855376 0.0595522290273 -35 34.0 -5.29927919225 0.0577593544584 -36 35.0 -5.3561182925 0.0559095737673 -37 36.0 -5.41108023395 0.0540054798439 -38 37.0 -5.46411205346 0.0520497938726 -39 38.0 -5.51516357127 0.0500453605949 -40 39.0 -5.56418751203 0.0479951432253 -41 40.0 -5.61113962059 0.0459022180302 -42 41.0 -5.65597877221 0.0437697685824 -43 42.0 -5.69866707689 0.0416010797029 -44 43.0 -5.7391699774 0.0393995311046 -45 44.0 -5.77745634094 0.0371685907508 -46 45.0 -5.81349854393 0.034911807945 -47 46.0 -5.84727254977 0.0326328061676 -48 47.0 -5.87875797937 0.030335275675 -49 48.0 -5.90793817411 0.0280229658805 -50 49.0 -5.93480025113 0.0256996775336 -51 50.0 -5.95933515063 0.0233692547166 -52 51.0 -5.98153767519 0.0210355766777 -53 52.0 -6.00140652074 0.0187025495211 -54 53.0 -6.01894429926 0.016374097773 -55 54.0 -6.03415755288 0.0140541558448 -56 55.0 -6.04705675953 0.0117466594146 -57 56.0 -6.05765632981 0.00945553674764 -58 57.0 -6.06597459526 0.00718469997761 -59 58.0 -6.07203378786 0.00493803637051 -60 59.0 -6.07586001075 0.00271939959245 -61 60.0 -6.07748320034 0.000532601003776 -62 61.0 -6.07693707962 -0.00161859899905 -63 62.0 -6.07425910291 -0.00373049957158 -64 63.0 -6.06949039207 -0.00579946791801 -65 64.0 -6.06267566421 -0.00782194767468 -66 65.0 -6.05386315117 -0.00979446715893 -67 66.0 -6.04310451074 -0.0117136474624 -68 67.0 -6.03045472992 -0.0135762103679 -69 68.0 -6.01597202036 -0.0153789860691 -70 69.0 -5.99971770618 -0.0171189206741 -71 70.0 -5.98175610439 -0.0187930834719 -72 71.0 -5.9621543982 -0.0203986739443 -73 72.0 -5.9409825034 -0.0219330285036 -74 73.0 -5.91831292823 -0.0233936269399 -75 74.0 -5.89422062685 -0.0247780985587 -76 75.0 -5.86878284696 -0.0260842279959 -77 76.0 -5.84207897162 -0.0273099606906 -78 77.0 -5.81419035593 -0.0284534080045 -79 78.0 -5.78520015867 -0.0295128519729 -80 79.0 -5.7551931694 -0.0304867496727 -81 80.0 -5.72425563141 -0.0313737371989 -82 81.0 -5.6924750609 -0.0321726332348 -83 82.0 -5.65994006273 -0.0328824422092 -84 83.0 -5.62674014332 -0.0335023570292 -85 84.0 -5.59296552097 -0.0340317613814 -86 85.0 -5.55870693409 -0.0344702315961 -87 86.0 -5.52405544786 -0.0348175380654 -88 87.0 -5.48910225957 -0.0350736462148 -89 88.0 -5.45393850338 -0.0352387170203 -90 89.0 -5.41865505462 -0.0353131070729 -91 90.0 -5.38334233438 -0.0352973681855 -92 91.0 -5.34809011465 -0.0351922465446 -93 92.0 -5.31298732458 -0.0349986814067 -94 93.0 -5.27812185824 -0.034717803342 -95 94.0 -5.24358038438 -0.0343509320285 -96 95.0 -5.2094481586 -0.0338995736008 -97 96.0 -5.17580883839 -0.0333654175598 -98 97.0 -5.14274430152 -0.0327503332496 -99 98.0 -5.11033446814 -0.0320563659092 -100 99.0 -5.07865712698 -0.0312857323082 -101 100.0 -5.04778776623 -0.0304408159764 -102 101.0 -5.01779940929 -0.0295241620384 -103 102.0 -4.98876245596 -0.0285384716647 -104 103.0 -4.96074452928 -0.0274865961525 -105 104.0 -4.93381032851 -0.0263715306507 -106 105.0 -4.90802148862 -0.0251964075427 -107 106.0 -4.88343644644 -0.0239644895038 -108 107.0 -4.86011031397 -0.0226791622487 -109 108.0 -4.83809475914 -0.0213439269874 -110 109.0 -4.81743789414 -0.0199623926068 -111 110.0 -4.79818417182 -0.0185382675969 -112 111.0 -4.78037429015 -0.0170753517415 -113 112.0 -4.76404510526 -0.0155775275918 -114 113.0 -4.74922955293 -0.0140487517461 -115 114.0 -4.73595657904 -0.0124930459538 -116 115.0 -4.7242510789 -0.0109144880672 -117 116.0 -4.71413384576 -0.00931720286182 -118 117.0 -4.70562152846 -0.00770535274772 -119 118.0 -4.69872659855 -0.00608312839491 -120 119.0 -4.69345732669 -0.00445473929448 -121 120.0 -4.6898177686 -0.00282440427898 -122 121.0 -4.68780776044 -0.00119634202478 -123 122.0 -4.68742292374 0.000425238440527 -124 123.0 -4.68865467977 0.0020361472029 -125 124.0 -4.69149027336 0.00363222287571 -126 125.0 -4.69591280613 0.00520934194008 -127 126.0 -4.70190127895 0.0067634279891 -128 127.0 -4.70943064365 0.00829046085365 -129 128.0 -4.71847186379 0.00978648558781 -130 129.0 -4.72899198423 0.0112476212922 -131 130.0 -4.74095420961 0.0126700697544 -132 131.0 -4.7543179912 0.0140501238848 -133 132.0 -4.76903912216 0.0153841759291 -134 133.0 -4.78506984093 0.0166687254364 -135 134.0 -4.80235894235 0.0179003869651 -136 135.0 -4.82085189642 0.0190758975074 -137 136.0 -4.84049097437 0.0201921236154 -138 137.0 -4.86121538156 0.0212460682116 -139 138.0 -4.88296139722 0.0222348770682 -140 139.0 -4.90566252032 0.0231558449399 -141 140.0 -4.9292496215 0.0240064213355 -142 141.0 -4.95365110055 0.0247842159162 -143 142.0 -4.97879304911 0.0254870035063 -144 143.0 -5.00459941816 0.0261127287073 -145 144.0 -5.03099218995 0.0266595101027 -146 145.0 -5.05789155387 0.0271256440463 -147 146.0 -5.08521608601 0.0275096080241 -148 147.0 -5.11288293171 0.0278100635833 -149 148.0 -5.14080799097 0.0280258588231 -150 149.0 -5.16890610603 0.0281560304409 -151 150.0 -5.19709125082 0.0281998053314 -152 151.0 -5.22527672173 0.0281566017347 -153 152.0 -5.25337532941 0.0280260299338 -154 153.0 -5.28129959092 0.0278078924984 -155 154.0 -5.30896192196 0.0275021840788 -156 155.0 -5.33627482866 0.0271090907491 -157 156.0 -5.36315109852 0.0266289889046 -158 157.0 -5.38950398994 0.026062443717 -159 158.0 -5.41524742011 0.0254102071518 -160 159.0 -5.44029615055 0.0246732155563 -161 160.0 -5.46456597019 0.0238525868232 -162 161.0 -5.48797387528 0.0229496171403 -163 162.0 -5.51043824587 0.0219657773349 -164 163.0 -5.53187901853 0.0209027088232 -165 164.0 -5.55221785468 0.0197622191769 -166 165.0 -5.57137830441 0.0185462773191 -167 166.0 -5.58928596528 0.0172570083629 -168 167.0 -5.60586863576 0.0158966881068 -169 168.0 -5.62105646307 0.0144677372016 -170 169.0 -5.63478208493 0.0129727150063 -171 170.0 -5.64698076513 0.0114143131467 -172 171.0 -5.65759052241 0.00979534879707 -173 172.0 -5.66655225257 0.00811875770075 -174 173.0 -5.67380984344 0.00638758694863 -175 174.0 -5.67931028251 0.00460498753534 -176 175.0 -5.68300375706 0.00277420671195 -177 176.0 -5.68484374646 0.000898580155594 -178 177.0 -5.68478710669 -0.00101847602368 -179 178.0 -5.68279414663 -0.00297347341791 -180 179.0 -5.67882869631 -0.00496285957718 -181 180.0 -5.67285816674 -0.00698302636509 -182 181.0 -5.6648536014 -0.00903031839234 -183 182.0 -5.65478971926 -0.0111010415069 -184 183.0 -5.64264494925 -0.0131914713189 -185 184.0 -5.62840145627 -0.0152978617389 -186 185.0 -5.6120451586 -0.017416453508 -187 186.0 -5.59356573683 -0.0195434826976 -188 187.0 -5.57295663425 -0.0216751891584 -189 188.0 -5.55021504898 -0.0238078248974 -190 189.0 -5.52534191754 -0.0259376623617 -191 190.0 -5.4983418904 -0.0280610026087 -192 191.0 -5.46922329932 -0.0301741833429 -193 192.0 -5.43799811672 -0.0322735868002 -194 193.0 -5.40468190731 -0.0343556474589 -195 194.0 -5.36929377207 -0.0364168595607 -196 195.0 -5.33185628476 -0.0384537844225 -197 196.0 -5.29239542138 -0.0404630575223 -198 197.0 -5.25094048245 -0.0424413953416 -199 198.0 -5.20752400881 -0.0443856019501 -200 199.0 -5.16218169074 -0.0462925753151 -201 200.0 -5.11495227114 -0.0481593133234 -202 201.0 -5.06587744261 -0.0499829195012 -203 202.0 -5.01500173918 -0.0517606084187 -204 203.0 -4.96237242264 -0.0534897107689 -205 204.0 -4.90803936404 -0.055167678109 -206 205.0 -4.85205492059 -0.0567920872546 -207 206.0 -4.79447380837 -0.0583606443179 -208 207.0 -4.73535297113 -0.0598711883816 -209 208.0 -4.6747514457 -0.0613216948024 -210 209.0 -4.61273022413 -0.0627102781377 -211 210.0 -4.54935211328 -0.0640351946902 -212 211.0 -4.4846815919 -0.0652948446678 -213 212.0 -4.41878466581 -0.0664877739558 -214 213.0 -4.35172872155 -0.0676126754981 -215 214.0 -4.28358237872 -0.0686683902899 -216 215.0 -4.21441534165 -0.0696539079796 -217 216.0 -4.14429825061 -0.070568367083 -218 217.0 -4.07330253293 -0.0714110548116 -219 218.0 -4.00150025463 -0.0721814065199 -220 219.0 -3.92896397266 -0.072879004774 -221 220.0 -3.85576658834 -0.0735035780505 -222 221.0 -3.78198120223 -0.0740549990687 -223 222.0 -3.70768097086 -0.0745332827669 -224 223.0 -3.63293896573 -0.0749385839297 -225 224.0 -3.5578280347 -0.0752711944755 -226 225.0 -3.48242066643 -0.075531540416 -227 226.0 -3.4067888579 -0.0757201784978 -228 227.0 -3.33100398548 -0.0758377925383 -229 228.0 -3.25513667985 -0.0758851894693 -230 229.0 -3.17925670492 -0.0758632951011 -231 230.0 -3.10343284123 -0.0757731496217 -232 231.0 -3.02773277394 -0.0756159028468 -233 232.0 -2.95222298559 -0.0753928092342 -234 233.0 -2.87696865416 -0.0751052226812 -235 234.0 -2.80203355622 -0.0747545911191 -236 235.0 -2.72747997572 -0.0743424509249 -237 236.0 -2.65336861841 -0.073870421164 -238 237.0 -2.57975853208 -0.0733401976859 -239 238.0 -2.50670703279 -0.0727535470871 -240 239.0 -2.4342696372 -0.0721123005638 -241 240.0 -2.36250000104 -0.0714183476691 -242 241.0 -2.29144986396 -0.0706736299971 -243 242.0 -2.22116900065 -0.0698801348102 -244 243.0 -2.15170517837 -0.0690398886302 -245 244.0 -2.0831041209 -0.0681549508121 -246 245.0 -2.01540947892 -0.067227407119 -247 246.0 -1.94866280684 -0.0662593633171 -248 247.0 -1.88290354594 -0.0652529388105 -249 248.0 -1.81816901389 -0.0642102603325 -250 249.0 -1.7544944006 -0.0631334557138 -251 250.0 -1.69191277013 -0.0620246477436 -252 251.0 -1.6304550688 -0.0608859481423 -253 252.0 -1.57015013921 -0.059719451663 -254 253.0 -1.51102474011 -0.0585272303374 -255 254.0 -1.45310357187 -0.0573113278834 -256 255.0 -1.39640930762 -0.0560737542899 -257 256.0 -1.34096262951 -0.054816480593 -258 257.0 -1.28678227024 -0.0535414338587 -259 258.0 -1.23388505944 -0.0522504923856 -260 259.0 -1.18228597475 -0.0509454811405 -261 260.0 -1.13199819729 -0.0496281674395 -262 261.0 -1.08303317143 -0.0483002568854 -263 262.0 -1.03540066834 -0.046963389572 -264 263.0 -0.989108853377 -0.0456191365664 -265 264.0 -0.944164356669 -0.0442689966762 -266 265.0 -0.900572346917 -0.0429143935113 -267 266.0 -0.858336607922 -0.0415566728462 -268 267.0 -0.817459617608 -0.0401971002897 -269 268.0 -0.777942629232 -0.0388368592669 -270 269.0 -0.739785754436 -0.0374770493178 -271 270.0 -0.702988047855 -0.0361186847156 -272 271.0 -0.667547592939 -0.0347626934072 -273 272.0 -0.633461588675 -0.0334099162773 -274 273.0 -0.600726436882 -0.0320611067354 -275 274.0 -0.569337829756 -0.0307169306269 -276 275.0 -0.539290837348 -0.0293779664649 -277 276.0 -0.510579994645 -0.0280447059807 -278 277.0 -0.483199387947 -0.0267175549897 -279 278.0 -0.457142740217 -0.0253968345674 -280 279.0 -0.432403495111 -0.0240827825309 -281 280.0 -0.408974899365 -0.0227755552188 -282 281.0 -0.386850083265 -0.0214752295619 -283 282.0 -0.366022138902 -0.020181805438 -284 283.0 -0.346484195932 -0.0188952082997 -285 284.0 -0.328229494574 -0.0176152920667 -286 285.0 -0.311251455597 -0.0163418422722 -287 286.0 -0.295543747024 -0.0150745794496 -288 287.0 -0.28110034735 -0.0138131627512 -289 288.0 -0.267915605017 -0.0125571937823 -290 289.0 -0.255984293962 -0.011306220639 -291 290.0 -0.245301665026 -0.0100597421363 -292 291.0 -0.235863493049 -0.00881721220956 -293 292.0 -0.22766611948 -0.00757804447631 -294 293.0 -0.220706490355 -0.00634161694135 -295 294.0 -0.214982189503 -0.00510727682957 -296 295.0 -0.210491466861 -0.00387434552992 -297 296.0 -0.207233261801 -0.00264212363344 -298 297.0 -0.205207221373 -0.00140989604849 -299 298.0 -0.204413713408 -0.00017693717569 -300 299.0 -0.204853834414 0.0010574838751 -301 300.0 -0.206529412255 0.00229409804323 -302 301.0 -0.209443003569 0.00353363106913 -303 302.0 -0.213597885954 0.00477679825726 -304 303.0 -0.218998044922 0.00602429926791 -305 304.0 -0.22564815567 0.00727681295572 -306 305.0 -0.23355355972 0.00853499227222 -307 306.0 -0.2427202365 0.00979945924997 -308 307.0 -0.253154769958 0.0110708000854 -309 308.0 -0.264864310313 0.0123495603372 -310 309.0 -0.277856531075 0.0136362402565 -311 310.0 -0.292139581459 0.0149312902659 -312 311.0 -0.307722034364 0.0162351066015 -313 312.0 -0.324612830087 0.0175480271349 -314 313.0 -0.342821215943 0.0188703273888 -315 314.0 -0.362356682012 0.0202022167596 -316 315.0 -0.383228893218 0.0215438349636 -317 316.0 -0.405447617967 0.0228952487148 -318 317.0 -0.429022653586 0.0242564486517 -319 318.0 -0.45396374882 0.0256273465206 -320 319.0 -0.480280523637 0.0270077726275 -321 320.0 -0.507982386639 0.0283974735696 -322 321.0 -0.537078450328 0.029796110253 -323 322.0 -0.567577444555 0.0312032562068 -324 323.0 -0.59948762842 0.0326183962009 -325 324.0 -0.632816700956 0.0340409251716 -326 325.0 -0.667571710883 0.0354701474639 -327 326.0 -0.703758965776 0.0369052763923 -328 327.0 -0.741383940946 0.038345434125 -329 328.0 -0.780451188376 0.0397896518935 -330 329.0 -0.820964246018 0.0412368705304 -331 330.0 -0.862925547807 0.042685941334 -332 331.0 -0.906336334692 0.0441356272615 -333 332.0 -0.951196567028 0.045584604448 -334 333.0 -0.997504838648 0.0470314640498 -335 334.0 -1.04525829294 0.048474714408 -336 335.0 -1.09445254125 0.0499127835288 -337 336.0 -1.1450815839 0.0513440218749 -338 337.0 -1.1971377342 0.0527667054614 -339 338.0 -1.25061154564 0.0541790392498 -340 339.0 -1.30549174267 0.0555791608316 -341 340.0 -1.36176515529 0.0569651443923 -342 341.0 -1.41941665773 0.0583350049463 -343 342.0 -1.47842911151 0.0596867028317 -344 343.0 -1.53878331313 0.061018148454 -345 344.0 -1.60045794659 0.0623272072653 -346 345.0 -1.66342954101 0.0636117049668 -347 346.0 -1.72767243359 0.0648694329207 -348 347.0 -1.79315873807 0.0660981537565 -349 348.0 -1.85985831882 0.0672956071568 -350 349.0 -1.92773877092 0.0684595158069 -351 350.0 -1.99676540616 0.0695875914917 -352 351.0 -2.06690124527 0.0706775413231 -353 352.0 -2.13810701636 0.0717270740805 -354 353.0 -2.21034115987 0.0727339066469 -355 354.0 -2.28355983986 0.0736957705223 -356 355.0 -2.35771696194 0.0746104183955 -357 356.0 -2.43276419776 0.0754756307561 -358 357.0 -2.50865101613 0.0762892225281 -359 358.0 -2.58532472075 0.0770490497051 -360 359.0 -2.66273049463 0.0777530159679 - -# Table of the potential and its negative derivative for frustrated beta sheet -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 - -FRUSTRATED_BETA -N 360 DEGREES - -1 0.0 -2.55809068762 0.0731724739818 -2 1.0 -2.63154144494 0.0737195744566 -3 2.0 -2.70551060968 0.0742089966437 -4 3.0 -2.77993963883 0.074639023134 -5 4.0 -2.85476830901 0.0750080115297 -6 5.0 -2.92993479441 0.0753144003899 -7 6.0 -3.00537575069 0.0755567150326 -8 7.0 -3.08102640456 0.0757335731758 -9 8.0 -3.15682064892 0.0758436903983 -10 9.0 -3.23269114341 0.075885885404 -11 10.0 -3.30856942003 0.0758590850738 -12 11.0 -3.38438599377 0.0757623292865 -13 12.0 -3.46007047791 0.0755947754951 -14 13.0 -3.53555170381 0.0753557030426 -15 14.0 -3.61075784476 0.0750445172025 -16 15.0 -3.68561654392 0.0746607529305 -17 16.0 -3.76005504566 0.0742040783151 -18 17.0 -3.83400033034 0.0736742977129 -19 18.0 -3.907379252 0.0730713545594 -20 19.0 -3.98011867868 0.0723953338429 -21 20.0 -4.0521456351 0.0716464642332 -22 21.0 -4.12338744726 0.0708251198546 -23 22.0 -4.19377188857 0.0699318216967 -24 23.0 -4.26322732737 0.0689672386556 -25 24.0 -4.33168287509 0.0679321881993 -26 25.0 -4.39906853508 0.0668276366524 -27 26.0 -4.46531535141 0.0656546990963 -28 27.0 -4.53035555742 0.0644146388823 -29 28.0 -4.59412272358 0.0631088667546 -30 29.0 -4.65655190431 0.061738939584 -31 30.0 -4.71757978327 0.0603065587109 -32 31.0 -4.77714481686 0.0588135679005 -33 32.0 -4.83518737548 0.057261950911 -34 33.0 -4.89164988211 0.0556538286799 -35 34.0 -4.94647694795 0.0539914561312 -36 35.0 -4.99961550465 0.0522772186102 -37 36.0 -5.05101493277 0.0505136279528 -38 37.0 -5.10062718621 0.048703318195 -39 38.0 -5.14840691207 0.0468490409338 -40 39.0 -5.19431156578 0.0449536603471 -41 40.0 -5.23830152101 0.0430201478838 -42 41.0 -5.28034017422 0.0410515766363 -43 42.0 -5.3203940433 0.0390511154063 -44 43.0 -5.35843286021 0.0370220224793 -45 44.0 -5.39442965726 0.0349676391193 -46 45.0 -5.4283608467 0.0328913828015 -47 46.0 -5.46020629342 0.0307967401964 -48 47.0 -5.48994938059 0.028687259923 -49 48.0 -5.51757706789 0.0265665450883 -50 49.0 -5.54307994213 0.0244382456298 -51 50.0 -5.56645226024 0.0223060504811 -52 51.0 -5.58769198425 0.0201736795783 -53 52.0 -5.60680080825 0.0180448757265 -54 53.0 -5.62378417713 0.0159233963481 -55 54.0 -5.63865129702 0.0138130051308 -56 55.0 -5.6514151374 0.0117174635982 -57 56.0 -5.66209242462 0.00964052262251 -58 57.0 -5.67070362704 0.00758591390103 -59 58.0 -5.67727293157 0.00555734141841 -60 59.0 -5.6818282117 0.00355847291538 -61 60.0 -5.68440098698 0.00159293138608 -62 61.0 -5.68502637408 -0.000335713374531 -63 62.0 -5.68374302934 -0.00222395315148 -64 63.0 -5.68059308309 -0.0040683495974 -65 64.0 -5.67562206565 -0.00586554240548 -66 65.0 -5.66887882528 -0.00761225734683 -67 66.0 -5.66041543813 -0.00930531415106 -68 67.0 -5.65028711044 -0.0109416342099 -69 68.0 -5.63855207307 -0.0125182480831 -70 69.0 -5.6252714687 -0.0140323027883 -71 70.0 -5.61050923182 -0.0154810688529 -72 71.0 -5.59433196178 -0.0168619471125 -73 72.0 -5.57680878923 -0.0181724752358 -74 73.0 -5.5580112361 -0.019410333958 -75 74.0 -5.53801306959 -0.0205733530082 -76 75.0 -5.51689015031 -0.0216595167121 -77 76.0 -5.49472027505 -0.0226669692568 -78 77.0 -5.47158301441 -0.0235940196022 -79 78.0 -5.44755954575 -0.0244391460249 -80 79.0 -5.42273248172 -0.0252010002837 -81 80.0 -5.3971856949 -0.0258784113929 -82 81.0 -5.37100413881 -0.0264703889936 -83 82.0 -5.34427366574 -0.0269761263135 -84 83.0 -5.31708084192 -0.0273950027051 -85 84.0 -5.28951276022 -0.0277265857564 -86 85.0 -5.26165685114 -0.0279706329651 -87 86.0 -5.23360069216 -0.0281270929735 -88 87.0 -5.20543181621 -0.0281961063563 -89 88.0 -5.17723751951 -0.0281780059613 -90 89.0 -5.14910466934 -0.0280733167983 -91 90.0 -5.12111951208 -0.0278827554757 -92 91.0 -5.09336748214 -0.0276072291861 -93 92.0 -5.06593301201 -0.0272478342399 -94 93.0 -5.0388993441 -0.026805854151 -95 94.0 -5.01234834466 -0.0262827572773 -96 95.0 -4.98636032033 -0.0256801940208 -97 96.0 -4.96101383762 -0.0249999935924 -98 97.0 -4.93638554598 -0.0242441603499 -99 98.0 -4.91255000457 -0.0234148697145 -100 99.0 -4.88957951348 -0.0225144636776 -101 100.0 -4.86754394953 -0.0215454459053 -102 101.0 -4.84651060724 -0.0205104764546 -103 102.0 -4.8265440452 -0.01941236611 -104 103.0 -4.80770593836 -0.0182540703564 -105 104.0 -4.79005493648 -0.0170386830008 -106 105.0 -4.77364652914 -0.0157694294583 -107 106.0 -4.7585329176 -0.0144496597171 -108 107.0 -4.74476289391 -0.0130828410011 -109 108.0 -4.73238172744 -0.0116725501446 -110 109.0 -4.72143105919 -0.0102224657007 -111 110.0 -4.71194880414 -0.00873635979846 -112 111.0 -4.70396906182 -0.0072180897712 -113 112.0 -4.69752203541 -0.00567158957449 -114 113.0 -4.69263395945 -0.00410086101469 -115 114.0 -4.68932703648 -0.00250996480925 -116 115.0 -4.68761938265 -0.000903011500147 -117 116.0 -4.68752498248 0.00071584775762 -118 117.0 -4.68905365291 0.00234243051027 -119 118.0 -4.69221101668 0.00397253239976 -120 119.0 -4.69699848518 0.00560193661579 -121 120.0 -4.70341325069 0.00722642338265 -122 121.0 -4.71144828821 0.00884177945771 -123 122.0 -4.72109236669 0.0104438076188 -124 123.0 -4.73233006984 0.0120283361174 -125 124.0 -4.74514182625 0.0135912280748 -126 125.0 -4.75950394898 0.0151283907985 -127 126.0 -4.77538868431 0.0166357849963 -128 127.0 -4.79276426974 0.0181094338658 -129 128.0 -4.81159500092 0.0195454320375 -130 129.0 -4.83184130754 0.0209399543498 -131 130.0 -4.8534598378 0.0222892644342 -132 131.0 -4.87640355143 0.0235897230915 -133 132.0 -4.90062182095 0.0248377964369 -134 133.0 -4.92606054096 0.0260300637961 -135 134.0 -4.95266224518 0.0271632253326 -136 135.0 -4.98036623096 0.028234109388 -137 136.0 -5.00910869107 0.0292396795182 -138 137.0 -5.03882285221 0.0301770412082 -139 138.0 -5.06943912022 0.0310434482505 -140 139.0 -5.10088523142 0.0318363087705 -141 140.0 -5.13308640979 0.0325531908865 -142 141.0 -5.16596552963 0.0331918279898 -143 142.0 -5.19944328334 0.0337501236332 -144 143.0 -5.23343835383 0.0342261560164 -145 144.0 -5.26786759123 0.0346181820585 -146 145.0 -5.30264619353 0.0349246410472 -147 146.0 -5.33768789051 0.0351441578585 -148 147.0 -5.37290513082 0.0352755457383 -149 148.0 -5.40820927152 0.0353178086401 -150 149.0 -5.4435107698 0.0352701431151 -151 150.0 -5.4787193763 0.0351319397498 -152 151.0 -5.51374432971 0.0349027841491 -153 152.0 -5.54849455206 0.0345824574643 -154 153.0 -5.58287884436 0.0341709364636 -155 154.0 -5.61680608206 0.0336683931487 -156 155.0 -5.65018540988 0.0330751939177 -157 156.0 -5.68292643563 0.0323918982779 -158 157.0 -5.71493942249 0.0316192571138 -159 158.0 -5.74613547931 0.0307582105139 -160 159.0 -5.77642674856 0.029809885165 -161 160.0 -5.80572659147 0.0287755913197 -162 161.0 -5.83394976986 0.0276568193473 -163 162.0 -5.86101262442 0.0264552358763 -164 163.0 -5.8868332488 0.025172679541 -165 164.0 -5.91133165941 0.0238111563427 -166 165.0 -5.93442996024 0.0223728346376 -167 166.0 -5.95605250261 0.0208600397671 -168 167.0 -5.97612603931 0.0192752483425 -169 168.0 -5.99457987285 0.0176210822011 -170 169.0 -6.01134599757 0.015900302049 -171 170.0 -6.02635923519 0.014115800807 -172 171.0 -6.03955736358 0.0122705966784 -173 172.0 -6.05088123845 0.0103678259555 -174 173.0 -6.0602749078 0.00841073558436 -175 174.0 -6.06768571866 0.00640267550713 -176 175.0 -6.0730644163 0.00434709080102 -177 176.0 -6.07636523524 0.00224751363529 -178 177.0 -6.07754598232 0.000107555066143 -179 178.0 -6.07656811141 -0.00206910330914 -180 179.0 -6.07339678973 -0.00427871781763 -181 180.0 -6.06800095563 -0.00651749127408 -182 181.0 -6.06035336781 -0.00878158162059 -183 182.0 -6.05043064586 -0.0110671106207 -184 183.0 -6.03821330204 -0.0133701725859 -185 184.0 -6.02368576439 -0.0156868431131 -186 185.0 -6.00683639108 -0.0180131878107 -187 186.0 -5.98765747603 -0.0203452709919 -188 187.0 -5.96614524589 -0.0226791643135 -189 188.0 -5.94229984843 -0.025010955339 -190 189.0 -5.91612533236 -0.0273367560054 -191 190.0 -5.88762961878 -0.0296527109716 -192 191.0 -5.85682446433 -0.0319550058299 -193 192.0 -5.82372541626 -0.0342398751598 -194 193.0 -5.78835175943 -0.0365036104045 -195 194.0 -5.75072645562 -0.0387425675516 -196 195.0 -5.71087607524 -0.0409531746008 -197 196.0 -5.66883072166 -0.0431319387984 -198 197.0 -5.62462394846 -0.0452754536249 -199 198.0 -5.57829266983 -0.0473804055171 -200 199.0 -5.5298770643 -0.0494435803104 -201 200.0 -5.47942047235 -0.0514618693867 -202 201.0 -5.42696928781 -0.0534322755136 -203 202.0 -5.37257284377 -0.055351918363 -204 203.0 -5.316283293 -0.0572180396955 -205 204.0 -5.25815548345 -0.059028008202 -206 205.0 -5.19824682901 -0.0607793239895 -207 206.0 -5.13661717604 -0.0624696227052 -208 207.0 -5.0733286659 -0.0640966792879 -209 208.0 -5.00844559393 -0.0656584113417 -210 209.0 -4.94203426529 -0.0671528821253 -211 210.0 -4.87416284794 -0.0685783031513 -212 211.0 -4.80490122327 -0.0699330363936 -213 212.0 -4.7343208347 -0.0712155960973 -214 213.0 -4.66249453466 -0.0724246501921 -215 214.0 -4.58949643037 -0.0735590213066 -216 215.0 -4.51540172879 -0.0746176873849 -217 216.0 -4.44028658118 -0.0755997819067 -218 217.0 -4.3642279276 -0.0765045937139 -219 218.0 -4.28730334182 -0.0773315664459 -220 219.0 -4.20959087694 -0.0780802975905 -221 220.0 -4.13116891218 -0.0787505371538 -222 221.0 -4.0521160012 -0.0793421859574 -223 222.0 -3.97251072229 -0.0798552935693 -224 223.0 -3.89243153076 -0.0802900558785 -225 224.0 -3.81195661404 -0.0806468123209 -226 225.0 -3.73116374964 -0.0809260427693 -227 226.0 -3.65013016636 -0.0811283640964 -228 227.0 -3.56893240921 -0.0812545264246 -229 228.0 -3.48764620813 -0.0813054090744 -230 229.0 -3.4063463509 -0.0812820162266 -231 230.0 -3.32510656064 -0.0811854723104 -232 231.0 -3.24399937793 -0.081017017134 -233 232.0 -3.16309604794 -0.0807780007742 -234 233.0 -3.08246641287 -0.0804698782381 -235 234.0 -3.00217880976 -0.0800942039176 -236 235.0 -2.92229997393 -0.079652625851 -237 236.0 -2.84289494829 -0.0791468798106 -238 237.0 -2.76402699866 -0.0785787832348 -239 238.0 -2.68575753514 -0.0779502290223 -240 239.0 -2.60814603984 -0.077263179207 -241 240.0 -2.53125000097 -0.0765196585342 -242 241.0 -2.4551248533 -0.0757217479546 -243 242.0 -2.37982392531 -0.0748715780578 -244 243.0 -2.30539839282 -0.073971322463 -245 244.0 -2.23189723927 -0.0730231911866 -246 245.0 -2.15936722267 -0.072029424007 -247 246.0 -2.0878528491 -0.0709922838436 -248 247.0 -2.01739635293 -0.0699140501714 -249 248.0 -1.94803768347 -0.0687970124882 -250 249.0 -1.87981449824 -0.0676434638537 -251 250.0 -1.81276216256 -0.0664556945194 -252 251.0 -1.74691375554 -0.0652359856651 -253 252.0 -1.68230008218 -0.0639866032624 -254 253.0 -1.61894969164 -0.0627097920793 -255 254.0 -1.55688890134 -0.0614077698443 -256 255.0 -1.49614182687 -0.0600827215855 -257 256.0 -1.43673041741 -0.05873679416 -258 257.0 -1.37867449659 -0.0573720909874 -259 258.0 -1.32199180845 -0.0559906670036 -260 259.0 -1.26669806833 -0.0545945238457 -261 260.0 -1.21280701853 -0.0531856052829 -262 261.0 -1.1603304883 -0.0517657929031 -263 262.0 -1.1092784581 -0.0503369020679 -264 263.0 -1.05965912771 -0.0489006781451 -265 264.0 -1.01147898802 -0.0474587930279 -266 265.0 -0.964742896092 -0.0460128419505 -267 266.0 -0.919454153297 -0.0445643406057 -268 267.0 -0.875614586172 -0.0431147225719 -269 268.0 -0.833224629688 -0.0416653370554 -270 269.0 -0.792283412613 -0.0402174469521 -271 270.0 -0.752788844664 -0.038772227232 -272 271.0 -0.714737705101 -0.0373307636499 -273 272.0 -0.67812573245 -0.0358940517831 -274 273.0 -0.642947715028 -0.0344629963972 -275 274.0 -0.609197581934 -0.0330384111393 -276 275.0 -0.576868494182 -0.0316210185584 -277 276.0 -0.545952935658 -0.0302114504483 -278 277.0 -0.51644280357 -0.0288102485125 -279 278.0 -0.488329498068 -0.0274178653447 -280 279.0 -0.461604010741 -0.0260346657211 -281 280.0 -0.436257011655 -0.0246609281969 -282 281.0 -0.412278934657 -0.023296847002 -283 282.0 -0.389660060626 -0.0219425342253 -284 283.0 -0.368390598407 -0.0205980222818 -285 284.0 -0.348460763137 -0.01926326665 -286 285.0 -0.329860851704 -0.0179381488715 -287 286.0 -0.312581315078 -0.0166224797996 -288 287.0 -0.296612827279 -0.015316003087 -289 288.0 -0.281946350734 -0.0140183988977 -290 289.0 -0.268573197826 -0.0127292878319 -291 290.0 -0.256485088408 -0.0114482350481 -292 291.0 -0.245674203109 -0.0101747545698 -293 292.0 -0.236133232246 -0.00890831375923 -294 293.0 -0.227855420178 -0.00764833794542 -295 294.0 -0.220834604976 -0.00639421518813 -296 295.0 -0.215065253253 -0.00514530116277 -297 296.0 -0.210542490065 -0.00390092414876 -298 297.0 -0.207262123775 -0.00266039010467 -299 298.0 -0.205220665805 -0.00142298781263 -300 299.0 -0.204415345223 -0.000187994074493 -301 300.0 -0.204844118104 0.00104532105779 -302 301.0 -0.206505671662 0.00227768903543 -303 302.0 -0.209399423126 0.0035098375675 -304 303.0 -0.213525513386 0.00474248539479 -305 304.0 -0.218884795423 0.00597633710062 -306 305.0 -0.225478817581 0.00721207797616 -307 306.0 -0.233309801737 0.00845036895769 -308 307.0 -0.242380616448 0.00969184165314 -309 308.0 -0.252694745185 0.0109370934746 -310 309.0 -0.264256249747 0.0121866828936 -311 310.0 -0.277069729013 0.0134411248358 -312 311.0 -0.291140273151 0.0147008862297 -313 312.0 -0.306473413467 0.0159663817261 -314 313.0 -0.323075068066 0.0172379696031 -315 314.0 -0.340951483513 0.018515947869 -316 315.0 -0.360109172702 0.0198005505798 -317 316.0 -0.380554849155 0.0210919443819 -318 317.0 -0.402295357987 0.0223902252933 -319 318.0 -0.425337603767 0.0236954157356 -320 319.0 -0.449688475549 0.0250074618263 -321 320.0 -0.475354769327 0.0263262309427 -322 321.0 -0.50234310819 0.0276515095659 -323 322.0 -0.530659860472 0.0289830014145 -324 323.0 -0.560311056174 0.0303203258736 -325 324.0 -0.59130230198 0.0316630167284 -326 325.0 -0.623638695141 0.0330105212056 -327 326.0 -0.657324736579 0.0343621993296 -328 327.0 -0.692364243488 0.0357173235955 -329 328.0 -0.728760261774 0.0370750789637 -330 329.0 -0.766514978659 0.0384345631765 -331 330.0 -0.805629635748 0.0397947873984 -332 331.0 -0.846104442913 0.04115467718 -333 332.0 -0.887938493289 0.042513073745 -334 333.0 -0.93112967973 0.0438687355968 -335 334.0 -0.975674613021 0.0452203404434 -336 335.0 -1.02156854218 0.0465664874361 -337 336.0 -1.06880527714 0.0479056997168 -338 337.0 -1.11737711415 0.0492364272675 -339 338.0 -1.16727476416 0.0505570500574 -340 339.0 -1.2184872845 0.051865881477 -341 340.0 -1.27100201415 0.0531611720525 -342 341.0 -1.32480451282 0.0544411134304 -343 342.0 -1.37987850417 0.055703842622 -344 343.0 -1.43620582346 0.0569474464963 -345 344.0 -1.49376636966 0.0581699665097 -346 345.0 -1.55253806258 0.05936940366 -347 346.0 -1.61249680493 0.0605437236497 -348 347.0 -1.67361644969 0.0616908622471 -349 348.0 -1.73586877296 0.0628087308273 -350 349.0 -1.79922345238 0.0638952220804 -351 350.0 -1.86364805137 0.0649482158688 -352 351.0 -1.92910800931 0.0659655852184 -353 352.0 -1.9955666377 0.066945202426 -354 353.0 -2.06298512258 0.0678849452658 -355 354.0 -2.13132253309 0.0687827032771 -356 355.0 -2.20053583647 0.0696363841147 -357 356.0 -2.27057991931 0.0704439199439 -358 357.0 -2.3414076153 0.0712032738621 -359 358.0 -2.41296973939 0.0719124463259 -360 359.0 -2.48521512832 0.072569481568 diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min deleted file mode 100644 index 88ff31635b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.min +++ /dev/null @@ -1,25 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# Optional: Make sure the pairwise energies look reasonable: -pair_write 1 4 1001 r 0.00000000001 5.05 test_chap-B.dat C-B 0 0 -pair_write 2 4 1001 r 0.00000000001 5.05 test_chap-L.dat C-L 0 0 -pair_write 3 4 1001 r 0.00000000001 5.05 test_chap-N.dat C-N 0 0 - - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt deleted file mode 100644 index 01b156a2a8..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/run.in.nvt +++ /dev/null @@ -1,48 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. -# (Try using "run.in.min" and uncomment the line below.) -# read_data system_after_min.data - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.025 -dump 1 all custom 50000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Keep the chaperonin fixed. Only let the protein move. - -fix fxlan proteins langevin 0.25 0.25 1.0 48279 -fix fxnve proteins nve - -# Notes: -# The temperature is in reduced units and is set to 0.25 -# which is the folding temperature for the frustrated protein -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, -# as it was in the paper. (Hopefully folding times should be similar.) -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 50000 #(time interval for printing out "thermo" data) - -#restart 100000000 restart_nvt - -run 1000000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.txt deleted file mode 100644 index d934e3ab6c..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README.txt +++ /dev/null @@ -1,38 +0,0 @@ -# This directory demonstrates how to run a long simulation of -# the "frustrated" coarse-grained protein in the presence of one -# or more coarse-graine small ("mini") chaperones (R=3, h=0.6) as described in: -# -# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006) -# and earlier in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# -# Because this process takes a long time (even with the help of the chaperone) -# I save the data relatively infrequently. -# -# Note: In the 2006 paper, only one protein and one chaperone was simulated. -# In this example, 8 proteins and 8 chaperones were simulated. -# -# Note: In this case, the chaperones appear to catalyze aggregation. -# This is due to an artifact in the protein model. That model -# was not designed to study aggregation. However the simulation -# is suitable for making pretty pictures (to show off moltemplate). -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh deleted file mode 100755 index d5ae1fe5a3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_mpi" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...). Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh deleted file mode 100755 index 042f73a287..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_setup.sh +++ /dev/null @@ -1,24 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - cp -r table*.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg deleted file mode 100644 index c62a881b2a..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=67500tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=67500tau_LR.jpg deleted file mode 100644 index 38ef54396e..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=67500tau_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt deleted file mode 100644 index e43026ba9f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt +++ /dev/null @@ -1,216 +0,0 @@ -# This file defines the "frustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) - - -1beadFrustrated { - - # There are 3 atom types (referred to above as B, L, and N) - # Define their masses: - - write_once("Data Masses") { - @atom:B 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 - $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 - $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 - $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 - $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 - $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 - $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 - $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 - $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 - $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 - $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 - $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 - $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 - $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 - $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 - $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 - $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 - $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 - $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 - $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 - $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 - $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 - $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 - $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 - $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 - $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 - $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 - } - - # bond-ID bond-Type atom-ID atom-ID - - write('Data Bonds') { - $bond:b1 @bond:backbone $atom:a1 $atom:a2 - $bond:b2 @bond:backbone $atom:a2 $atom:a3 - $bond:b3 @bond:backbone $atom:a3 $atom:a4 - $bond:b4 @bond:backbone $atom:a4 $atom:a5 - $bond:b5 @bond:backbone $atom:a5 $atom:a6 - $bond:b6 @bond:backbone $atom:a6 $atom:a7 - $bond:b7 @bond:backbone $atom:a7 $atom:a8 - $bond:b8 @bond:backbone $atom:a8 $atom:a9 - $bond:b9 @bond:backbone $atom:a9 $atom:a10 - $bond:b10 @bond:backbone $atom:a10 $atom:a11 - $bond:b11 @bond:backbone $atom:a11 $atom:a12 - $bond:b12 @bond:backbone $atom:a12 $atom:a13 - $bond:b13 @bond:backbone $atom:a13 $atom:a14 - $bond:b14 @bond:backbone $atom:a14 $atom:a15 - $bond:b15 @bond:backbone $atom:a15 $atom:a16 - $bond:b16 @bond:backbone $atom:a16 $atom:a17 - $bond:b17 @bond:backbone $atom:a17 $atom:a18 - $bond:b18 @bond:backbone $atom:a18 $atom:a19 - $bond:b19 @bond:backbone $atom:a19 $atom:a20 - $bond:b20 @bond:backbone $atom:a20 $atom:a21 - $bond:b21 @bond:backbone $atom:a21 $atom:a22 - $bond:b22 @bond:backbone $atom:a22 $atom:a23 - $bond:b23 @bond:backbone $atom:a23 $atom:a24 - $bond:b24 @bond:backbone $atom:a24 $atom:a25 - $bond:b25 @bond:backbone $atom:a25 $atom:a26 - $bond:b26 @bond:backbone $atom:a26 $atom:a27 - } - - # (3-body) Angles are specified below - - # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. - # (These interactions are not determined by atom type.) - - # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID - - write('Data Dihedrals') { - - $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 - # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 - # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 - - $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 - # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 - - $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 - } - - # All consecutively bonded triplets of atoms same 3-body bond-angle - # interaction parameters. Of coarse, we could specify them all explicitly - # (as we did for the dihedrals above), but I wanted to show how to specify - # angles by atom type instead. (You can do this for dihedrals & impropers - # also.) - - # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type - - write_once('Data Angles By Type') { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # (The "*" is a wildcard character. I use "*" to denote any atom-type or - # bond-type which is defined within the current namespace: 1beadFrustrated) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 - pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 - pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 - } - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond-Type bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 100.0 1.0 - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # angle-Type anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 13.3333333333 105.0 - } - - - # We use tabular dihedral potentials to implement the dihedral forces. - # (Actually there is a way to use Fourier series, using multiple charmm - # style dihedral interactions, but it's slower and messier.) - - write_once("In Settings") { - # style file keyword - dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA - dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA - # No need to specify dihedral interactions in the turn regions. (none exist) - } - - write_once("In Settings") { - # Optional: define the atoms in the "proteins" group - group proteins type @atom:B - group proteins type @atom:L - group proteins type @atom:N - } - - # LAMMPS has many available force field styles (and atom styles). - # Here, we pick the ones which work well for this molecular model: - - write_once("In Init") { - # --- Default options for the "1BeadFrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid table spline 360 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - -} # 1beadFrustrated - - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt deleted file mode 100644 index 54e2de4376..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt +++ /dev/null @@ -1,85 +0,0 @@ -import "1beadFrustrated.lt" - - -# Alternate starting conformation (same molecule): - - -1beadMisfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated". - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876 - $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251 - $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085 - $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451 - $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135 - $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977 - $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409 - $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275 - $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938 - $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398 - $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186 - $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916 - $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704 - $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331 - $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056 - $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167 - $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633 - $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523 - $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791 - $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346 - $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555 - $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946 - $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493 - $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934 - $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086 - $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181 - $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868 - } - -} # 1beadMisfolded - - -1beadUnfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated" - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 - $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 - $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 - $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 - $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 - $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 - $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 - $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 - $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 - $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 - $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 - $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 - $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 - $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 - $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 - $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 - $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 - $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 - $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 - $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 - $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 - $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 - $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 - $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 - $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 - $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 - $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 - } - -} # 1beadUnfolded - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py deleted file mode 100755 index 4c787de565..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py +++ /dev/null @@ -1,87 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between atoms in the -# protein and a chaperone provided in the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# This is stored in a tabulated force field with a singularity at a distance R. -# -# To calculate the table for interaction between -# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181 -# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 6.0 0.0 0.0 5.9 1181 -# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True -# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 3.0 0.0 3.1 8.0 981 True - -from math import * -import sys - -def U(r, eps, sigma, R, h): - #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h)) - # Formula is undefined at r=0, but you can take the limit: - if r <= 0: - return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0) - - h*pow((sigma/R), 6.0)) - xp = sigma/(r+R) - xm = sigma/(r-R) - term10 = pow(xm, 10.0) - pow(xp, 10.0) - term4 = pow(xm, 4.0) - pow(xp, 4.0) - return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4) - -def F(r, eps, sigma, R, h): - # Formula is undefined at r=0, but you can take the limit: - if r <= 0: - return 0.0 - product_term_a = U(r, eps, sigma, R, h) / r - ixp = (r+R)/sigma - ixm = (r-R)/sigma - dix_dr = 1.0/sigma - term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0)) - term4 = (4.0/sigma)*(pow(ixm, -5.0) - pow(ixp, -5.0)) - product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4) - return product_term_a + product_term_b - - -class InputError(Exception): - """ A generic exception object containing a string for error reporting. - - """ - def __init__(self, err_msg): - self.err_msg = err_msg - def __str__(self): - return self.err_msg - def __repr__(self): - return str(self) - -if len(sys.argv) < 8: - sys.stderr.write("Error: expected 7 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n") - sys.exit(-1) - -epsilon = float(sys.argv[1]) -sigma = float(sys.argv[2]) -R = float(sys.argv[3]) -h = float(sys.argv[4]) -rmin = float(sys.argv[5]) -rmax = float(sys.argv[6]) -N = int(sys.argv[7]) - -subtract_Urcut = False -if len(sys.argv) == 9: - subtract_Urcut = True -rcut = rmax - -for i in range(0,N): - r = rmin + i*(rmax-rmin)/(N-1) - U_r = U(r, epsilon, sigma, R, h) - F_r = F(r, epsilon, sigma, R, h) - if subtract_Urcut: - U_r -= U(rcut, epsilon, sigma, R, h) - if (r >= rcut) or (i==N-1): - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py deleted file mode 100755 index 907732fa19..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py +++ /dev/null @@ -1,67 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of dihedral angle interactions used in the alpha-helix -# and beta-sheet regions of the frustrated protein model described in -# provided in figure 8 of the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# Note that the "A" and "B" parameters were incorrectly reported to be -# 5.4*epsilon and 6.0*epsilon. The values used were 5.6 and 6.0 epsilon. -# The phiA and phiB values were 57.29577951308232 degrees (1 rad) -# and 180 degrees, respectively. Both expA and expB were 6.0. -# -# To generate the table used for the alpha-helix (1 degree resolution) use this: -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 -# To generate the table used for the beta-sheets (1 degree resolution) use this: -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 -# -# (If you're curious as to why I set the location of the minima at phi_alpha -# to 1.0 radians (57.2957795 degrees), there was no particularly good reason. -# I think the correct value turns out to be something closer to 50 degrees.) - - -from math import * -import sys - - -# The previous version included the repulsive core term -def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = pow(cos(0.5*(phi-phiA)*conv_units), expA) - termB = pow(cos(0.5*(phi-phiB)*conv_units), expB) - return -A*termA - B*termB - -# The previous version included the repulsive core term -def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * - expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0)) - termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * - expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0)) - return -conv_units*(A*termA + B*termB) - -if len(sys.argv) != 10: - sys.stderr.write("Error: expected 9 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n") - sys.exit(-1) - -A = float(sys.argv[1]) -phiA = float(sys.argv[2]) -expA = float(sys.argv[3]) -B = float(sys.argv[4]) -phiB = float(sys.argv[5]) -expB = float(sys.argv[6]) -phi_min = float(sys.argv[7]) -phi_max = float(sys.argv[8]) -N = int(sys.argv[9]) - -for i in range(0,N): - phi = phi_min + i*(phi_max - phi_min)/(N-1) - U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi)) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt deleted file mode 100644 index 1d37823b7a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt +++ /dev/null @@ -1,41 +0,0 @@ -# Here we define a trivial molecule containing only one particle. - -Minichaperone { - - # atomID molID atomType charge x y z - - write("Data Atoms") { - $atom:C $mol @atom:C 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:C 100.0 - } - - write_once("In Settings") { - # If for some reason there are multiple chaperones present, - # I assume that they interact repulsively (hence, L=0) - - # i j pairStyle eps sig K L - - pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 3.0 1 0 - - # Optional: define the atoms in the "chaperonins" group: - # (Defining a group for the chaperone makes it easy to immobilize it later.) - - group chaperones type @atom:C - } - - # Specify which pair_styles, and atom styles work well with - # this model. (Again this can be overridden later.) - - write_once("In Init") { - units lj - atom_style full - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0 - } - -} # Minichaperone - -# We have not specified how this particle interacts with other particles -# besides itself. Later on you must do this. diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt deleted file mode 100644 index 8f8c37d08b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt +++ /dev/null @@ -1,72 +0,0 @@ -write_once("Data Boundary") { - 0.0 80.0 xlo xhi - 0.0 80.0 ylo yhi - 0.0 80.0 zlo zhi -} - - -import "1beadFrustrated_variants.lt" -import "minichaperone.lt" - - -# Create 8 proteins and 8 chaperones (2x2x2 array): -# NOTE: Below I create multiple proteins and multiple chaperones -# to see what would happen. (I suspect nothing good. In the -# 2006 paper, only 1 protein and 1 chaperone were present.) - - -proteins = new 1beadUnfolded [2].move(40,0,0) - [2].move(0,40,0) - [2].move(0,0,40) - -chaperones = new Minichaperone [2].move(40,0,0) - [2].move(0,40,0) - [2].move(0,0,40) - -proteins[*][*][*].move(20,20,20) # to avoid overlap with the chaperones - - - -# If you only want 1 protein and 1 chaperone -# then replace the lines above with: -# -# protein = new 1beadMisfolded -# chaperone = new Minichaperone - - - - - -# ---- Now define interactions between the atoms in the protein ---- -# ---- (named "B", "L", "N") and the atom which represents the ---- -# ---- chaperone ("c"). These interactions are tabulated. ---- - -write_once("In Settings") { - pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/B table table_minichaperone_h=0.6.dat CH_H0.6 - pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/L table table_minichaperone_h=0.dat CH_H0 - pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/N table table_minichaperone_h=0.dat CH_H0 -} - -# Note: If you want purely repulsive spheres (crowding, h=0.0) -# instead of an attractive "hydrophobic" chaperone (h=0.6) -# then replace "table_minichaperone_h=0_6.dat CH_H0_6" -# with "table_minichaperone_h=0.dat CH_H0" -# (... or just use an ordinary Lennard-Jones interaction -# with sigma = 6.0 and epsilon near 0.0) - - -# LAMMPS has many available force field styles (and atom styles). Here we -# select the ones which work well for the full combine system. (This should -# override any settings made in "1beadFrustrated.lt" or "minichaperone.lt") - - -write_once("In Init") { - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid table spline 360 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) -} diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat deleted file mode 100644 index d660fee308..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat +++ /dev/null @@ -1,735 +0,0 @@ -# Table of the potential and its negative derivative for frustrated alpha helix -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 - -FRUSTRATED_ALPHA -N 360 DEGREES - -1 0.0 -2.74081145103 0.0783990792662 -2 1.0 -2.81950869101 0.0789852583442 -3 2.0 -2.89876136749 0.0795096391909 -4 3.0 -2.97850675562 0.0799703813963 -5 4.0 -3.05868032959 0.0803657243943 -6 5.0 -3.13921584545 0.0806939935737 -7 6.0 -3.22004543014 0.0809536062381 -8 7.0 -3.30109967628 0.0811430773977 -9 8.0 -3.38230774267 0.0812610253741 -10 9.0 -3.46359746038 0.0813061772009 -11 10.0 -3.54489544401 0.0812773738039 -12 11.0 -3.62612720812 0.0811735749433 -13 12.0 -3.70721728841 0.0809938639029 -14 13.0 -3.78808936748 0.080737451911 -15 14.0 -3.86866640485 0.0804036822781 -16 15.0 -3.94887077101 0.0799920342374 -17 16.0 -4.02862438516 0.0795021264757 -18 17.0 -4.10784885622 0.0789337203415 -19 18.0 -4.18646562704 0.0782867227197 -20 19.0 -4.26439612115 0.0775611885609 -21 20.0 -4.34156189202 0.0767573230567 -22 21.0 -4.41788477419 0.0758754834523 -23 22.0 -4.49328703609 0.0749161804868 -24 23.0 -4.56769153408 0.0738800794563 -25 24.0 -4.64102186743 0.0727680008923 -26 25.0 -4.71320253365 0.0715809208518 -27 26.0 -4.78415908407 0.0703199708131 -28 27.0 -4.85381827903 0.0689864371778 -29 28.0 -4.92210824234 0.067581760373 -30 29.0 -4.98895861476 0.0661075335571 -31 30.0 -5.05430070586 0.0645655009259 -32 31.0 -5.11806764409 0.0629575556235 -33 32.0 -5.18019452449 0.061285737258 -34 33.0 -5.24061855376 0.0595522290273 -35 34.0 -5.29927919225 0.0577593544584 -36 35.0 -5.3561182925 0.0559095737673 -37 36.0 -5.41108023395 0.0540054798439 -38 37.0 -5.46411205346 0.0520497938726 -39 38.0 -5.51516357127 0.0500453605949 -40 39.0 -5.56418751203 0.0479951432253 -41 40.0 -5.61113962059 0.0459022180302 -42 41.0 -5.65597877221 0.0437697685824 -43 42.0 -5.69866707689 0.0416010797029 -44 43.0 -5.7391699774 0.0393995311046 -45 44.0 -5.77745634094 0.0371685907508 -46 45.0 -5.81349854393 0.034911807945 -47 46.0 -5.84727254977 0.0326328061676 -48 47.0 -5.87875797937 0.030335275675 -49 48.0 -5.90793817411 0.0280229658805 -50 49.0 -5.93480025113 0.0256996775336 -51 50.0 -5.95933515063 0.0233692547166 -52 51.0 -5.98153767519 0.0210355766777 -53 52.0 -6.00140652074 0.0187025495211 -54 53.0 -6.01894429926 0.016374097773 -55 54.0 -6.03415755288 0.0140541558448 -56 55.0 -6.04705675953 0.0117466594146 -57 56.0 -6.05765632981 0.00945553674764 -58 57.0 -6.06597459526 0.00718469997761 -59 58.0 -6.07203378786 0.00493803637051 -60 59.0 -6.07586001075 0.00271939959245 -61 60.0 -6.07748320034 0.000532601003776 -62 61.0 -6.07693707962 -0.00161859899905 -63 62.0 -6.07425910291 -0.00373049957158 -64 63.0 -6.06949039207 -0.00579946791801 -65 64.0 -6.06267566421 -0.00782194767468 -66 65.0 -6.05386315117 -0.00979446715893 -67 66.0 -6.04310451074 -0.0117136474624 -68 67.0 -6.03045472992 -0.0135762103679 -69 68.0 -6.01597202036 -0.0153789860691 -70 69.0 -5.99971770618 -0.0171189206741 -71 70.0 -5.98175610439 -0.0187930834719 -72 71.0 -5.9621543982 -0.0203986739443 -73 72.0 -5.9409825034 -0.0219330285036 -74 73.0 -5.91831292823 -0.0233936269399 -75 74.0 -5.89422062685 -0.0247780985587 -76 75.0 -5.86878284696 -0.0260842279959 -77 76.0 -5.84207897162 -0.0273099606906 -78 77.0 -5.81419035593 -0.0284534080045 -79 78.0 -5.78520015867 -0.0295128519729 -80 79.0 -5.7551931694 -0.0304867496727 -81 80.0 -5.72425563141 -0.0313737371989 -82 81.0 -5.6924750609 -0.0321726332348 -83 82.0 -5.65994006273 -0.0328824422092 -84 83.0 -5.62674014332 -0.0335023570292 -85 84.0 -5.59296552097 -0.0340317613814 -86 85.0 -5.55870693409 -0.0344702315961 -87 86.0 -5.52405544786 -0.0348175380654 -88 87.0 -5.48910225957 -0.0350736462148 -89 88.0 -5.45393850338 -0.0352387170203 -90 89.0 -5.41865505462 -0.0353131070729 -91 90.0 -5.38334233438 -0.0352973681855 -92 91.0 -5.34809011465 -0.0351922465446 -93 92.0 -5.31298732458 -0.0349986814067 -94 93.0 -5.27812185824 -0.034717803342 -95 94.0 -5.24358038438 -0.0343509320285 -96 95.0 -5.2094481586 -0.0338995736008 -97 96.0 -5.17580883839 -0.0333654175598 -98 97.0 -5.14274430152 -0.0327503332496 -99 98.0 -5.11033446814 -0.0320563659092 -100 99.0 -5.07865712698 -0.0312857323082 -101 100.0 -5.04778776623 -0.0304408159764 -102 101.0 -5.01779940929 -0.0295241620384 -103 102.0 -4.98876245596 -0.0285384716647 -104 103.0 -4.96074452928 -0.0274865961525 -105 104.0 -4.93381032851 -0.0263715306507 -106 105.0 -4.90802148862 -0.0251964075427 -107 106.0 -4.88343644644 -0.0239644895038 -108 107.0 -4.86011031397 -0.0226791622487 -109 108.0 -4.83809475914 -0.0213439269874 -110 109.0 -4.81743789414 -0.0199623926068 -111 110.0 -4.79818417182 -0.0185382675969 -112 111.0 -4.78037429015 -0.0170753517415 -113 112.0 -4.76404510526 -0.0155775275918 -114 113.0 -4.74922955293 -0.0140487517461 -115 114.0 -4.73595657904 -0.0124930459538 -116 115.0 -4.7242510789 -0.0109144880672 -117 116.0 -4.71413384576 -0.00931720286182 -118 117.0 -4.70562152846 -0.00770535274772 -119 118.0 -4.69872659855 -0.00608312839491 -120 119.0 -4.69345732669 -0.00445473929448 -121 120.0 -4.6898177686 -0.00282440427898 -122 121.0 -4.68780776044 -0.00119634202478 -123 122.0 -4.68742292374 0.000425238440527 -124 123.0 -4.68865467977 0.0020361472029 -125 124.0 -4.69149027336 0.00363222287571 -126 125.0 -4.69591280613 0.00520934194008 -127 126.0 -4.70190127895 0.0067634279891 -128 127.0 -4.70943064365 0.00829046085365 -129 128.0 -4.71847186379 0.00978648558781 -130 129.0 -4.72899198423 0.0112476212922 -131 130.0 -4.74095420961 0.0126700697544 -132 131.0 -4.7543179912 0.0140501238848 -133 132.0 -4.76903912216 0.0153841759291 -134 133.0 -4.78506984093 0.0166687254364 -135 134.0 -4.80235894235 0.0179003869651 -136 135.0 -4.82085189642 0.0190758975074 -137 136.0 -4.84049097437 0.0201921236154 -138 137.0 -4.86121538156 0.0212460682116 -139 138.0 -4.88296139722 0.0222348770682 -140 139.0 -4.90566252032 0.0231558449399 -141 140.0 -4.9292496215 0.0240064213355 -142 141.0 -4.95365110055 0.0247842159162 -143 142.0 -4.97879304911 0.0254870035063 -144 143.0 -5.00459941816 0.0261127287073 -145 144.0 -5.03099218995 0.0266595101027 -146 145.0 -5.05789155387 0.0271256440463 -147 146.0 -5.08521608601 0.0275096080241 -148 147.0 -5.11288293171 0.0278100635833 -149 148.0 -5.14080799097 0.0280258588231 -150 149.0 -5.16890610603 0.0281560304409 -151 150.0 -5.19709125082 0.0281998053314 -152 151.0 -5.22527672173 0.0281566017347 -153 152.0 -5.25337532941 0.0280260299338 -154 153.0 -5.28129959092 0.0278078924984 -155 154.0 -5.30896192196 0.0275021840788 -156 155.0 -5.33627482866 0.0271090907491 -157 156.0 -5.36315109852 0.0266289889046 -158 157.0 -5.38950398994 0.026062443717 -159 158.0 -5.41524742011 0.0254102071518 -160 159.0 -5.44029615055 0.0246732155563 -161 160.0 -5.46456597019 0.0238525868232 -162 161.0 -5.48797387528 0.0229496171403 -163 162.0 -5.51043824587 0.0219657773349 -164 163.0 -5.53187901853 0.0209027088232 -165 164.0 -5.55221785468 0.0197622191769 -166 165.0 -5.57137830441 0.0185462773191 -167 166.0 -5.58928596528 0.0172570083629 -168 167.0 -5.60586863576 0.0158966881068 -169 168.0 -5.62105646307 0.0144677372016 -170 169.0 -5.63478208493 0.0129727150063 -171 170.0 -5.64698076513 0.0114143131467 -172 171.0 -5.65759052241 0.00979534879707 -173 172.0 -5.66655225257 0.00811875770075 -174 173.0 -5.67380984344 0.00638758694863 -175 174.0 -5.67931028251 0.00460498753534 -176 175.0 -5.68300375706 0.00277420671195 -177 176.0 -5.68484374646 0.000898580155594 -178 177.0 -5.68478710669 -0.00101847602368 -179 178.0 -5.68279414663 -0.00297347341791 -180 179.0 -5.67882869631 -0.00496285957718 -181 180.0 -5.67285816674 -0.00698302636509 -182 181.0 -5.6648536014 -0.00903031839234 -183 182.0 -5.65478971926 -0.0111010415069 -184 183.0 -5.64264494925 -0.0131914713189 -185 184.0 -5.62840145627 -0.0152978617389 -186 185.0 -5.6120451586 -0.017416453508 -187 186.0 -5.59356573683 -0.0195434826976 -188 187.0 -5.57295663425 -0.0216751891584 -189 188.0 -5.55021504898 -0.0238078248974 -190 189.0 -5.52534191754 -0.0259376623617 -191 190.0 -5.4983418904 -0.0280610026087 -192 191.0 -5.46922329932 -0.0301741833429 -193 192.0 -5.43799811672 -0.0322735868002 -194 193.0 -5.40468190731 -0.0343556474589 -195 194.0 -5.36929377207 -0.0364168595607 -196 195.0 -5.33185628476 -0.0384537844225 -197 196.0 -5.29239542138 -0.0404630575223 -198 197.0 -5.25094048245 -0.0424413953416 -199 198.0 -5.20752400881 -0.0443856019501 -200 199.0 -5.16218169074 -0.0462925753151 -201 200.0 -5.11495227114 -0.0481593133234 -202 201.0 -5.06587744261 -0.0499829195012 -203 202.0 -5.01500173918 -0.0517606084187 -204 203.0 -4.96237242264 -0.0534897107689 -205 204.0 -4.90803936404 -0.055167678109 -206 205.0 -4.85205492059 -0.0567920872546 -207 206.0 -4.79447380837 -0.0583606443179 -208 207.0 -4.73535297113 -0.0598711883816 -209 208.0 -4.6747514457 -0.0613216948024 -210 209.0 -4.61273022413 -0.0627102781377 -211 210.0 -4.54935211328 -0.0640351946902 -212 211.0 -4.4846815919 -0.0652948446678 -213 212.0 -4.41878466581 -0.0664877739558 -214 213.0 -4.35172872155 -0.0676126754981 -215 214.0 -4.28358237872 -0.0686683902899 -216 215.0 -4.21441534165 -0.0696539079796 -217 216.0 -4.14429825061 -0.070568367083 -218 217.0 -4.07330253293 -0.0714110548116 -219 218.0 -4.00150025463 -0.0721814065199 -220 219.0 -3.92896397266 -0.072879004774 -221 220.0 -3.85576658834 -0.0735035780505 -222 221.0 -3.78198120223 -0.0740549990687 -223 222.0 -3.70768097086 -0.0745332827669 -224 223.0 -3.63293896573 -0.0749385839297 -225 224.0 -3.5578280347 -0.0752711944755 -226 225.0 -3.48242066643 -0.075531540416 -227 226.0 -3.4067888579 -0.0757201784978 -228 227.0 -3.33100398548 -0.0758377925383 -229 228.0 -3.25513667985 -0.0758851894693 -230 229.0 -3.17925670492 -0.0758632951011 -231 230.0 -3.10343284123 -0.0757731496217 -232 231.0 -3.02773277394 -0.0756159028468 -233 232.0 -2.95222298559 -0.0753928092342 -234 233.0 -2.87696865416 -0.0751052226812 -235 234.0 -2.80203355622 -0.0747545911191 -236 235.0 -2.72747997572 -0.0743424509249 -237 236.0 -2.65336861841 -0.073870421164 -238 237.0 -2.57975853208 -0.0733401976859 -239 238.0 -2.50670703279 -0.0727535470871 -240 239.0 -2.4342696372 -0.0721123005638 -241 240.0 -2.36250000104 -0.0714183476691 -242 241.0 -2.29144986396 -0.0706736299971 -243 242.0 -2.22116900065 -0.0698801348102 -244 243.0 -2.15170517837 -0.0690398886302 -245 244.0 -2.0831041209 -0.0681549508121 -246 245.0 -2.01540947892 -0.067227407119 -247 246.0 -1.94866280684 -0.0662593633171 -248 247.0 -1.88290354594 -0.0652529388105 -249 248.0 -1.81816901389 -0.0642102603325 -250 249.0 -1.7544944006 -0.0631334557138 -251 250.0 -1.69191277013 -0.0620246477436 -252 251.0 -1.6304550688 -0.0608859481423 -253 252.0 -1.57015013921 -0.059719451663 -254 253.0 -1.51102474011 -0.0585272303374 -255 254.0 -1.45310357187 -0.0573113278834 -256 255.0 -1.39640930762 -0.0560737542899 -257 256.0 -1.34096262951 -0.054816480593 -258 257.0 -1.28678227024 -0.0535414338587 -259 258.0 -1.23388505944 -0.0522504923856 -260 259.0 -1.18228597475 -0.0509454811405 -261 260.0 -1.13199819729 -0.0496281674395 -262 261.0 -1.08303317143 -0.0483002568854 -263 262.0 -1.03540066834 -0.046963389572 -264 263.0 -0.989108853377 -0.0456191365664 -265 264.0 -0.944164356669 -0.0442689966762 -266 265.0 -0.900572346917 -0.0429143935113 -267 266.0 -0.858336607922 -0.0415566728462 -268 267.0 -0.817459617608 -0.0401971002897 -269 268.0 -0.777942629232 -0.0388368592669 -270 269.0 -0.739785754436 -0.0374770493178 -271 270.0 -0.702988047855 -0.0361186847156 -272 271.0 -0.667547592939 -0.0347626934072 -273 272.0 -0.633461588675 -0.0334099162773 -274 273.0 -0.600726436882 -0.0320611067354 -275 274.0 -0.569337829756 -0.0307169306269 -276 275.0 -0.539290837348 -0.0293779664649 -277 276.0 -0.510579994645 -0.0280447059807 -278 277.0 -0.483199387947 -0.0267175549897 -279 278.0 -0.457142740217 -0.0253968345674 -280 279.0 -0.432403495111 -0.0240827825309 -281 280.0 -0.408974899365 -0.0227755552188 -282 281.0 -0.386850083265 -0.0214752295619 -283 282.0 -0.366022138902 -0.020181805438 -284 283.0 -0.346484195932 -0.0188952082997 -285 284.0 -0.328229494574 -0.0176152920667 -286 285.0 -0.311251455597 -0.0163418422722 -287 286.0 -0.295543747024 -0.0150745794496 -288 287.0 -0.28110034735 -0.0138131627512 -289 288.0 -0.267915605017 -0.0125571937823 -290 289.0 -0.255984293962 -0.011306220639 -291 290.0 -0.245301665026 -0.0100597421363 -292 291.0 -0.235863493049 -0.00881721220956 -293 292.0 -0.22766611948 -0.00757804447631 -294 293.0 -0.220706490355 -0.00634161694135 -295 294.0 -0.214982189503 -0.00510727682957 -296 295.0 -0.210491466861 -0.00387434552992 -297 296.0 -0.207233261801 -0.00264212363344 -298 297.0 -0.205207221373 -0.00140989604849 -299 298.0 -0.204413713408 -0.00017693717569 -300 299.0 -0.204853834414 0.0010574838751 -301 300.0 -0.206529412255 0.00229409804323 -302 301.0 -0.209443003569 0.00353363106913 -303 302.0 -0.213597885954 0.00477679825726 -304 303.0 -0.218998044922 0.00602429926791 -305 304.0 -0.22564815567 0.00727681295572 -306 305.0 -0.23355355972 0.00853499227222 -307 306.0 -0.2427202365 0.00979945924997 -308 307.0 -0.253154769958 0.0110708000854 -309 308.0 -0.264864310313 0.0123495603372 -310 309.0 -0.277856531075 0.0136362402565 -311 310.0 -0.292139581459 0.0149312902659 -312 311.0 -0.307722034364 0.0162351066015 -313 312.0 -0.324612830087 0.0175480271349 -314 313.0 -0.342821215943 0.0188703273888 -315 314.0 -0.362356682012 0.0202022167596 -316 315.0 -0.383228893218 0.0215438349636 -317 316.0 -0.405447617967 0.0228952487148 -318 317.0 -0.429022653586 0.0242564486517 -319 318.0 -0.45396374882 0.0256273465206 -320 319.0 -0.480280523637 0.0270077726275 -321 320.0 -0.507982386639 0.0283974735696 -322 321.0 -0.537078450328 0.029796110253 -323 322.0 -0.567577444555 0.0312032562068 -324 323.0 -0.59948762842 0.0326183962009 -325 324.0 -0.632816700956 0.0340409251716 -326 325.0 -0.667571710883 0.0354701474639 -327 326.0 -0.703758965776 0.0369052763923 -328 327.0 -0.741383940946 0.038345434125 -329 328.0 -0.780451188376 0.0397896518935 -330 329.0 -0.820964246018 0.0412368705304 -331 330.0 -0.862925547807 0.042685941334 -332 331.0 -0.906336334692 0.0441356272615 -333 332.0 -0.951196567028 0.045584604448 -334 333.0 -0.997504838648 0.0470314640498 -335 334.0 -1.04525829294 0.048474714408 -336 335.0 -1.09445254125 0.0499127835288 -337 336.0 -1.1450815839 0.0513440218749 -338 337.0 -1.1971377342 0.0527667054614 -339 338.0 -1.25061154564 0.0541790392498 -340 339.0 -1.30549174267 0.0555791608316 -341 340.0 -1.36176515529 0.0569651443923 -342 341.0 -1.41941665773 0.0583350049463 -343 342.0 -1.47842911151 0.0596867028317 -344 343.0 -1.53878331313 0.061018148454 -345 344.0 -1.60045794659 0.0623272072653 -346 345.0 -1.66342954101 0.0636117049668 -347 346.0 -1.72767243359 0.0648694329207 -348 347.0 -1.79315873807 0.0660981537565 -349 348.0 -1.85985831882 0.0672956071568 -350 349.0 -1.92773877092 0.0684595158069 -351 350.0 -1.99676540616 0.0695875914917 -352 351.0 -2.06690124527 0.0706775413231 -353 352.0 -2.13810701636 0.0717270740805 -354 353.0 -2.21034115987 0.0727339066469 -355 354.0 -2.28355983986 0.0736957705223 -356 355.0 -2.35771696194 0.0746104183955 -357 356.0 -2.43276419776 0.0754756307561 -358 357.0 -2.50865101613 0.0762892225281 -359 358.0 -2.58532472075 0.0770490497051 -360 359.0 -2.66273049463 0.0777530159679 - -# Table of the potential and its negative derivative for frustrated beta sheet -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 - -FRUSTRATED_BETA -N 360 DEGREES - -1 0.0 -2.55809068762 0.0731724739818 -2 1.0 -2.63154144494 0.0737195744566 -3 2.0 -2.70551060968 0.0742089966437 -4 3.0 -2.77993963883 0.074639023134 -5 4.0 -2.85476830901 0.0750080115297 -6 5.0 -2.92993479441 0.0753144003899 -7 6.0 -3.00537575069 0.0755567150326 -8 7.0 -3.08102640456 0.0757335731758 -9 8.0 -3.15682064892 0.0758436903983 -10 9.0 -3.23269114341 0.075885885404 -11 10.0 -3.30856942003 0.0758590850738 -12 11.0 -3.38438599377 0.0757623292865 -13 12.0 -3.46007047791 0.0755947754951 -14 13.0 -3.53555170381 0.0753557030426 -15 14.0 -3.61075784476 0.0750445172025 -16 15.0 -3.68561654392 0.0746607529305 -17 16.0 -3.76005504566 0.0742040783151 -18 17.0 -3.83400033034 0.0736742977129 -19 18.0 -3.907379252 0.0730713545594 -20 19.0 -3.98011867868 0.0723953338429 -21 20.0 -4.0521456351 0.0716464642332 -22 21.0 -4.12338744726 0.0708251198546 -23 22.0 -4.19377188857 0.0699318216967 -24 23.0 -4.26322732737 0.0689672386556 -25 24.0 -4.33168287509 0.0679321881993 -26 25.0 -4.39906853508 0.0668276366524 -27 26.0 -4.46531535141 0.0656546990963 -28 27.0 -4.53035555742 0.0644146388823 -29 28.0 -4.59412272358 0.0631088667546 -30 29.0 -4.65655190431 0.061738939584 -31 30.0 -4.71757978327 0.0603065587109 -32 31.0 -4.77714481686 0.0588135679005 -33 32.0 -4.83518737548 0.057261950911 -34 33.0 -4.89164988211 0.0556538286799 -35 34.0 -4.94647694795 0.0539914561312 -36 35.0 -4.99961550465 0.0522772186102 -37 36.0 -5.05101493277 0.0505136279528 -38 37.0 -5.10062718621 0.048703318195 -39 38.0 -5.14840691207 0.0468490409338 -40 39.0 -5.19431156578 0.0449536603471 -41 40.0 -5.23830152101 0.0430201478838 -42 41.0 -5.28034017422 0.0410515766363 -43 42.0 -5.3203940433 0.0390511154063 -44 43.0 -5.35843286021 0.0370220224793 -45 44.0 -5.39442965726 0.0349676391193 -46 45.0 -5.4283608467 0.0328913828015 -47 46.0 -5.46020629342 0.0307967401964 -48 47.0 -5.48994938059 0.028687259923 -49 48.0 -5.51757706789 0.0265665450883 -50 49.0 -5.54307994213 0.0244382456298 -51 50.0 -5.56645226024 0.0223060504811 -52 51.0 -5.58769198425 0.0201736795783 -53 52.0 -5.60680080825 0.0180448757265 -54 53.0 -5.62378417713 0.0159233963481 -55 54.0 -5.63865129702 0.0138130051308 -56 55.0 -5.6514151374 0.0117174635982 -57 56.0 -5.66209242462 0.00964052262251 -58 57.0 -5.67070362704 0.00758591390103 -59 58.0 -5.67727293157 0.00555734141841 -60 59.0 -5.6818282117 0.00355847291538 -61 60.0 -5.68440098698 0.00159293138608 -62 61.0 -5.68502637408 -0.000335713374531 -63 62.0 -5.68374302934 -0.00222395315148 -64 63.0 -5.68059308309 -0.0040683495974 -65 64.0 -5.67562206565 -0.00586554240548 -66 65.0 -5.66887882528 -0.00761225734683 -67 66.0 -5.66041543813 -0.00930531415106 -68 67.0 -5.65028711044 -0.0109416342099 -69 68.0 -5.63855207307 -0.0125182480831 -70 69.0 -5.6252714687 -0.0140323027883 -71 70.0 -5.61050923182 -0.0154810688529 -72 71.0 -5.59433196178 -0.0168619471125 -73 72.0 -5.57680878923 -0.0181724752358 -74 73.0 -5.5580112361 -0.019410333958 -75 74.0 -5.53801306959 -0.0205733530082 -76 75.0 -5.51689015031 -0.0216595167121 -77 76.0 -5.49472027505 -0.0226669692568 -78 77.0 -5.47158301441 -0.0235940196022 -79 78.0 -5.44755954575 -0.0244391460249 -80 79.0 -5.42273248172 -0.0252010002837 -81 80.0 -5.3971856949 -0.0258784113929 -82 81.0 -5.37100413881 -0.0264703889936 -83 82.0 -5.34427366574 -0.0269761263135 -84 83.0 -5.31708084192 -0.0273950027051 -85 84.0 -5.28951276022 -0.0277265857564 -86 85.0 -5.26165685114 -0.0279706329651 -87 86.0 -5.23360069216 -0.0281270929735 -88 87.0 -5.20543181621 -0.0281961063563 -89 88.0 -5.17723751951 -0.0281780059613 -90 89.0 -5.14910466934 -0.0280733167983 -91 90.0 -5.12111951208 -0.0278827554757 -92 91.0 -5.09336748214 -0.0276072291861 -93 92.0 -5.06593301201 -0.0272478342399 -94 93.0 -5.0388993441 -0.026805854151 -95 94.0 -5.01234834466 -0.0262827572773 -96 95.0 -4.98636032033 -0.0256801940208 -97 96.0 -4.96101383762 -0.0249999935924 -98 97.0 -4.93638554598 -0.0242441603499 -99 98.0 -4.91255000457 -0.0234148697145 -100 99.0 -4.88957951348 -0.0225144636776 -101 100.0 -4.86754394953 -0.0215454459053 -102 101.0 -4.84651060724 -0.0205104764546 -103 102.0 -4.8265440452 -0.01941236611 -104 103.0 -4.80770593836 -0.0182540703564 -105 104.0 -4.79005493648 -0.0170386830008 -106 105.0 -4.77364652914 -0.0157694294583 -107 106.0 -4.7585329176 -0.0144496597171 -108 107.0 -4.74476289391 -0.0130828410011 -109 108.0 -4.73238172744 -0.0116725501446 -110 109.0 -4.72143105919 -0.0102224657007 -111 110.0 -4.71194880414 -0.00873635979846 -112 111.0 -4.70396906182 -0.0072180897712 -113 112.0 -4.69752203541 -0.00567158957449 -114 113.0 -4.69263395945 -0.00410086101469 -115 114.0 -4.68932703648 -0.00250996480925 -116 115.0 -4.68761938265 -0.000903011500147 -117 116.0 -4.68752498248 0.00071584775762 -118 117.0 -4.68905365291 0.00234243051027 -119 118.0 -4.69221101668 0.00397253239976 -120 119.0 -4.69699848518 0.00560193661579 -121 120.0 -4.70341325069 0.00722642338265 -122 121.0 -4.71144828821 0.00884177945771 -123 122.0 -4.72109236669 0.0104438076188 -124 123.0 -4.73233006984 0.0120283361174 -125 124.0 -4.74514182625 0.0135912280748 -126 125.0 -4.75950394898 0.0151283907985 -127 126.0 -4.77538868431 0.0166357849963 -128 127.0 -4.79276426974 0.0181094338658 -129 128.0 -4.81159500092 0.0195454320375 -130 129.0 -4.83184130754 0.0209399543498 -131 130.0 -4.8534598378 0.0222892644342 -132 131.0 -4.87640355143 0.0235897230915 -133 132.0 -4.90062182095 0.0248377964369 -134 133.0 -4.92606054096 0.0260300637961 -135 134.0 -4.95266224518 0.0271632253326 -136 135.0 -4.98036623096 0.028234109388 -137 136.0 -5.00910869107 0.0292396795182 -138 137.0 -5.03882285221 0.0301770412082 -139 138.0 -5.06943912022 0.0310434482505 -140 139.0 -5.10088523142 0.0318363087705 -141 140.0 -5.13308640979 0.0325531908865 -142 141.0 -5.16596552963 0.0331918279898 -143 142.0 -5.19944328334 0.0337501236332 -144 143.0 -5.23343835383 0.0342261560164 -145 144.0 -5.26786759123 0.0346181820585 -146 145.0 -5.30264619353 0.0349246410472 -147 146.0 -5.33768789051 0.0351441578585 -148 147.0 -5.37290513082 0.0352755457383 -149 148.0 -5.40820927152 0.0353178086401 -150 149.0 -5.4435107698 0.0352701431151 -151 150.0 -5.4787193763 0.0351319397498 -152 151.0 -5.51374432971 0.0349027841491 -153 152.0 -5.54849455206 0.0345824574643 -154 153.0 -5.58287884436 0.0341709364636 -155 154.0 -5.61680608206 0.0336683931487 -156 155.0 -5.65018540988 0.0330751939177 -157 156.0 -5.68292643563 0.0323918982779 -158 157.0 -5.71493942249 0.0316192571138 -159 158.0 -5.74613547931 0.0307582105139 -160 159.0 -5.77642674856 0.029809885165 -161 160.0 -5.80572659147 0.0287755913197 -162 161.0 -5.83394976986 0.0276568193473 -163 162.0 -5.86101262442 0.0264552358763 -164 163.0 -5.8868332488 0.025172679541 -165 164.0 -5.91133165941 0.0238111563427 -166 165.0 -5.93442996024 0.0223728346376 -167 166.0 -5.95605250261 0.0208600397671 -168 167.0 -5.97612603931 0.0192752483425 -169 168.0 -5.99457987285 0.0176210822011 -170 169.0 -6.01134599757 0.015900302049 -171 170.0 -6.02635923519 0.014115800807 -172 171.0 -6.03955736358 0.0122705966784 -173 172.0 -6.05088123845 0.0103678259555 -174 173.0 -6.0602749078 0.00841073558436 -175 174.0 -6.06768571866 0.00640267550713 -176 175.0 -6.0730644163 0.00434709080102 -177 176.0 -6.07636523524 0.00224751363529 -178 177.0 -6.07754598232 0.000107555066143 -179 178.0 -6.07656811141 -0.00206910330914 -180 179.0 -6.07339678973 -0.00427871781763 -181 180.0 -6.06800095563 -0.00651749127408 -182 181.0 -6.06035336781 -0.00878158162059 -183 182.0 -6.05043064586 -0.0110671106207 -184 183.0 -6.03821330204 -0.0133701725859 -185 184.0 -6.02368576439 -0.0156868431131 -186 185.0 -6.00683639108 -0.0180131878107 -187 186.0 -5.98765747603 -0.0203452709919 -188 187.0 -5.96614524589 -0.0226791643135 -189 188.0 -5.94229984843 -0.025010955339 -190 189.0 -5.91612533236 -0.0273367560054 -191 190.0 -5.88762961878 -0.0296527109716 -192 191.0 -5.85682446433 -0.0319550058299 -193 192.0 -5.82372541626 -0.0342398751598 -194 193.0 -5.78835175943 -0.0365036104045 -195 194.0 -5.75072645562 -0.0387425675516 -196 195.0 -5.71087607524 -0.0409531746008 -197 196.0 -5.66883072166 -0.0431319387984 -198 197.0 -5.62462394846 -0.0452754536249 -199 198.0 -5.57829266983 -0.0473804055171 -200 199.0 -5.5298770643 -0.0494435803104 -201 200.0 -5.47942047235 -0.0514618693867 -202 201.0 -5.42696928781 -0.0534322755136 -203 202.0 -5.37257284377 -0.055351918363 -204 203.0 -5.316283293 -0.0572180396955 -205 204.0 -5.25815548345 -0.059028008202 -206 205.0 -5.19824682901 -0.0607793239895 -207 206.0 -5.13661717604 -0.0624696227052 -208 207.0 -5.0733286659 -0.0640966792879 -209 208.0 -5.00844559393 -0.0656584113417 -210 209.0 -4.94203426529 -0.0671528821253 -211 210.0 -4.87416284794 -0.0685783031513 -212 211.0 -4.80490122327 -0.0699330363936 -213 212.0 -4.7343208347 -0.0712155960973 -214 213.0 -4.66249453466 -0.0724246501921 -215 214.0 -4.58949643037 -0.0735590213066 -216 215.0 -4.51540172879 -0.0746176873849 -217 216.0 -4.44028658118 -0.0755997819067 -218 217.0 -4.3642279276 -0.0765045937139 -219 218.0 -4.28730334182 -0.0773315664459 -220 219.0 -4.20959087694 -0.0780802975905 -221 220.0 -4.13116891218 -0.0787505371538 -222 221.0 -4.0521160012 -0.0793421859574 -223 222.0 -3.97251072229 -0.0798552935693 -224 223.0 -3.89243153076 -0.0802900558785 -225 224.0 -3.81195661404 -0.0806468123209 -226 225.0 -3.73116374964 -0.0809260427693 -227 226.0 -3.65013016636 -0.0811283640964 -228 227.0 -3.56893240921 -0.0812545264246 -229 228.0 -3.48764620813 -0.0813054090744 -230 229.0 -3.4063463509 -0.0812820162266 -231 230.0 -3.32510656064 -0.0811854723104 -232 231.0 -3.24399937793 -0.081017017134 -233 232.0 -3.16309604794 -0.0807780007742 -234 233.0 -3.08246641287 -0.0804698782381 -235 234.0 -3.00217880976 -0.0800942039176 -236 235.0 -2.92229997393 -0.079652625851 -237 236.0 -2.84289494829 -0.0791468798106 -238 237.0 -2.76402699866 -0.0785787832348 -239 238.0 -2.68575753514 -0.0779502290223 -240 239.0 -2.60814603984 -0.077263179207 -241 240.0 -2.53125000097 -0.0765196585342 -242 241.0 -2.4551248533 -0.0757217479546 -243 242.0 -2.37982392531 -0.0748715780578 -244 243.0 -2.30539839282 -0.073971322463 -245 244.0 -2.23189723927 -0.0730231911866 -246 245.0 -2.15936722267 -0.072029424007 -247 246.0 -2.0878528491 -0.0709922838436 -248 247.0 -2.01739635293 -0.0699140501714 -249 248.0 -1.94803768347 -0.0687970124882 -250 249.0 -1.87981449824 -0.0676434638537 -251 250.0 -1.81276216256 -0.0664556945194 -252 251.0 -1.74691375554 -0.0652359856651 -253 252.0 -1.68230008218 -0.0639866032624 -254 253.0 -1.61894969164 -0.0627097920793 -255 254.0 -1.55688890134 -0.0614077698443 -256 255.0 -1.49614182687 -0.0600827215855 -257 256.0 -1.43673041741 -0.05873679416 -258 257.0 -1.37867449659 -0.0573720909874 -259 258.0 -1.32199180845 -0.0559906670036 -260 259.0 -1.26669806833 -0.0545945238457 -261 260.0 -1.21280701853 -0.0531856052829 -262 261.0 -1.1603304883 -0.0517657929031 -263 262.0 -1.1092784581 -0.0503369020679 -264 263.0 -1.05965912771 -0.0489006781451 -265 264.0 -1.01147898802 -0.0474587930279 -266 265.0 -0.964742896092 -0.0460128419505 -267 266.0 -0.919454153297 -0.0445643406057 -268 267.0 -0.875614586172 -0.0431147225719 -269 268.0 -0.833224629688 -0.0416653370554 -270 269.0 -0.792283412613 -0.0402174469521 -271 270.0 -0.752788844664 -0.038772227232 -272 271.0 -0.714737705101 -0.0373307636499 -273 272.0 -0.67812573245 -0.0358940517831 -274 273.0 -0.642947715028 -0.0344629963972 -275 274.0 -0.609197581934 -0.0330384111393 -276 275.0 -0.576868494182 -0.0316210185584 -277 276.0 -0.545952935658 -0.0302114504483 -278 277.0 -0.51644280357 -0.0288102485125 -279 278.0 -0.488329498068 -0.0274178653447 -280 279.0 -0.461604010741 -0.0260346657211 -281 280.0 -0.436257011655 -0.0246609281969 -282 281.0 -0.412278934657 -0.023296847002 -283 282.0 -0.389660060626 -0.0219425342253 -284 283.0 -0.368390598407 -0.0205980222818 -285 284.0 -0.348460763137 -0.01926326665 -286 285.0 -0.329860851704 -0.0179381488715 -287 286.0 -0.312581315078 -0.0166224797996 -288 287.0 -0.296612827279 -0.015316003087 -289 288.0 -0.281946350734 -0.0140183988977 -290 289.0 -0.268573197826 -0.0127292878319 -291 290.0 -0.256485088408 -0.0114482350481 -292 291.0 -0.245674203109 -0.0101747545698 -293 292.0 -0.236133232246 -0.00890831375923 -294 293.0 -0.227855420178 -0.00764833794542 -295 294.0 -0.220834604976 -0.00639421518813 -296 295.0 -0.215065253253 -0.00514530116277 -297 296.0 -0.210542490065 -0.00390092414876 -298 297.0 -0.207262123775 -0.00266039010467 -299 298.0 -0.205220665805 -0.00142298781263 -300 299.0 -0.204415345223 -0.000187994074493 -301 300.0 -0.204844118104 0.00104532105779 -302 301.0 -0.206505671662 0.00227768903543 -303 302.0 -0.209399423126 0.0035098375675 -304 303.0 -0.213525513386 0.00474248539479 -305 304.0 -0.218884795423 0.00597633710062 -306 305.0 -0.225478817581 0.00721207797616 -307 306.0 -0.233309801737 0.00845036895769 -308 307.0 -0.242380616448 0.00969184165314 -309 308.0 -0.252694745185 0.0109370934746 -310 309.0 -0.264256249747 0.0121866828936 -311 310.0 -0.277069729013 0.0134411248358 -312 311.0 -0.291140273151 0.0147008862297 -313 312.0 -0.306473413467 0.0159663817261 -314 313.0 -0.323075068066 0.0172379696031 -315 314.0 -0.340951483513 0.018515947869 -316 315.0 -0.360109172702 0.0198005505798 -317 316.0 -0.380554849155 0.0210919443819 -318 317.0 -0.402295357987 0.0223902252933 -319 318.0 -0.425337603767 0.0236954157356 -320 319.0 -0.449688475549 0.0250074618263 -321 320.0 -0.475354769327 0.0263262309427 -322 321.0 -0.50234310819 0.0276515095659 -323 322.0 -0.530659860472 0.0289830014145 -324 323.0 -0.560311056174 0.0303203258736 -325 324.0 -0.59130230198 0.0316630167284 -326 325.0 -0.623638695141 0.0330105212056 -327 326.0 -0.657324736579 0.0343621993296 -328 327.0 -0.692364243488 0.0357173235955 -329 328.0 -0.728760261774 0.0370750789637 -330 329.0 -0.766514978659 0.0384345631765 -331 330.0 -0.805629635748 0.0397947873984 -332 331.0 -0.846104442913 0.04115467718 -333 332.0 -0.887938493289 0.042513073745 -334 333.0 -0.93112967973 0.0438687355968 -335 334.0 -0.975674613021 0.0452203404434 -336 335.0 -1.02156854218 0.0465664874361 -337 336.0 -1.06880527714 0.0479056997168 -338 337.0 -1.11737711415 0.0492364272675 -339 338.0 -1.16727476416 0.0505570500574 -340 339.0 -1.2184872845 0.051865881477 -341 340.0 -1.27100201415 0.0531611720525 -342 341.0 -1.32480451282 0.0544411134304 -343 342.0 -1.37987850417 0.055703842622 -344 343.0 -1.43620582346 0.0569474464963 -345 344.0 -1.49376636966 0.0581699665097 -346 345.0 -1.55253806258 0.05936940366 -347 346.0 -1.61249680493 0.0605437236497 -348 347.0 -1.67361644969 0.0616908622471 -349 348.0 -1.73586877296 0.0628087308273 -350 349.0 -1.79922345238 0.0638952220804 -351 350.0 -1.86364805137 0.0649482158688 -352 351.0 -1.92910800931 0.0659655852184 -353 352.0 -1.9955666377 0.066945202426 -354 353.0 -2.06298512258 0.0678849452658 -355 354.0 -2.13132253309 0.0687827032771 -356 355.0 -2.20053583647 0.0696363841147 -357 356.0 -2.27057991931 0.0704439199439 -358 357.0 -2.3414076153 0.0712032738621 -359 358.0 -2.41296973939 0.0719124463259 -360 359.0 -2.48521512832 0.072569481568 diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat deleted file mode 100644 index d2b1ed3aaf..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat +++ /dev/null @@ -1,988 +0,0 @@ -# Interaction between a chaperone wall and hydrophobic ("B") beads (h=0.6) -# Generated using: -# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True - -CH_H0.6 -N 981 R 3.1 8.0 - -1 3.1 24321971157.7 2.4400451019e+12 -2 3.105 14907528428.0 1.42456746092e+12 -3 3.11 9347010266.92 8.52735030437e+11 -4 3.115 5983057175.03 5.22187648991e+11 -5 3.12 3902942155.05 3.26496996649e+11 -6 3.125 2590648415.38 2.0808159227e+11 -7 3.13 1747350825.1 1.34970444886e+11 -8 3.135 1196139798.89 88984974583.5 -9 3.14 830130182.341 59559787515.6 -10 3.145 583518174.975 40428507749.3 -11 3.15 415078797.287 27803974550.9 -12 3.155 298562827.719 19356989964.4 -13 3.16 217001769.743 13631486848.5 -14 3.165 159270305.159 9703243449.66 -15 3.17 117976881.962 6977184032.49 -16 3.175 88149161.6455 5064988683.98 -17 3.18 66402860.1298 3710042118.5 -18 3.185 50409022.6215 2740737360.59 -19 3.19 38548170.6708 2041021063.98 -20 3.195 29683036.1074 1531572773.33 -21 3.2 23007502.8905 1157631256.92 -22 3.205 17945109.6836 881028781.898 -23 3.21 14080149.2893 674921399.554 -24 3.215 11110438.2418 520266326.167 -25 3.22 8814639.75879 403443800.764 -26 3.225 7029455.47123 314636408.027 -27 3.23 5633571.16439 246714657.082 -28 3.235 4536265.59262 194464091.949 -29 3.24 3669265.83647 154044868.616 -30 3.245 2980881.1453 122610915.077 -31 3.25 2431748.15466 98039536.8272 -32 3.255 1991724.07297 78738058.3506 -33 3.26 1637603.46485 63504600.2322 -34 3.265 1351429.90872 51427172.534 -35 3.27 1119240.11293 41810074.9071 -36 3.275 930124.378436 34119886.2947 -37 3.28 775519.857832 27945597.578 -38 3.285 648676.115123 22969017.4933 -39 3.29 544248.919174 18942684.9889 -40 3.295 457989.984944 15673297.5619 -41 3.3 386508.875651 13009215.1485 -42 3.305 327089.446276 10830991.226 -43 3.31 277547.709074 9044163.93118 -44 3.315 236121.303553 7573742.76366 -45 3.32 201383.18845 6359973.47163 -46 3.325 172173.978278 5355070.91875 -47 3.33 147548.691578 4520688.28477 -48 3.335 126734.684289 3825948.80978 -49 3.34 109098.298235 3245909.11014 -50 3.345 94118.3261235 2760354.93052 -51 3.35 81364.827777 2352853.97713 -52 3.355 70482.1624146 2010008.31682 -53 3.36 61175.3541703 1720862.26897 -54 3.365 53199.1018261 1476431.88582 -55 3.37 46348.8930587 1269329.84244 -56 3.375 40453.7990113 1093465.44786 -57 3.38 35370.6146686 943803.998782 -58 3.385 30979.0803706 816173.162054 -59 3.39 27177.9744013 707106.743488 -60 3.395 23881.9094124 613718.268337 -61 3.4 21018.6991377 533598.403624 -62 3.405 18527.1884441 464731.50307 -63 3.41 16355.4608211 405427.532611 -64 3.415 14459.3541284 354266.400629 -65 3.42 12801.228731 310052.319542 -66 3.425 11348.9427887 271776.300627 -67 3.43 10074.9979765 238585.259865 -68 3.435 8955.82575185 209756.510836 -69 3.44 7971.18978782 184676.657916 -70 3.445 7103.68463562 162824.092297 -71 3.45 6338.31427303 143754.444665 -72 3.455 5662.13711315 127088.469763 -73 3.46 5063.9664184 112501.9356 -74 3.465 4534.11699728 99717.1686967 -75 3.47 4064.19064042 88495.970274 -76 3.475 3646.89404446 78633.6696895 -77 3.48 3275.88403311 69954.1231906 -78 3.485 2945.63575657 62305.4999784 -79 3.49 2651.33026883 55556.7252625 -80 3.495 2388.75847582 49594.4725913 -81 3.5 2154.23893796 44320.6162531 -82 3.505 1944.54741747 39650.0697323 -83 3.51 1756.8563988 35508.9486835 -84 3.515 1588.68309151 31833.0071751 -85 3.52 1437.84465949 28566.3044359 -86 3.525 1302.41961585 25660.0663588 -87 3.53 1180.71448694 23071.7118275 -88 3.535 1071.23498579 20764.0187577 -89 3.54 972.661050857 18704.4087568 -90 3.545 883.825202407 16864.3326446 -91 3.55 803.693750954 15218.7418698 -92 3.555 731.350460573 13745.6331832 -93 3.56 665.982328363 12425.6558809 -94 3.565 606.867190408 11241.7725673 -95 3.57 553.362906393 10178.9657593 -96 3.575 504.897910387 9223.98381086 -97 3.58 460.962945446 8365.12060921 -98 3.585 421.103825306 7592.02431669 -99 3.59 384.915088285 6895.53112553 -100 3.595 352.034427161 6267.5205811 -101 3.6 322.137794751 5700.78952663 -102 3.605 294.935098544 5188.94214534 -103 3.61 270.166409464 4726.29393494 -104 3.615 247.598619855 4307.78775517 -105 3.62 227.022494431 3928.92034957 -106 3.625 208.250065337 3585.67796495 -107 3.63 191.112328875 3274.47988201 -108 3.635 175.457206974 2992.12883298 -109 3.64 161.147741205 2735.76742147 -110 3.645 148.060491326 2502.83977901 -111 3.65 136.084113848 2291.05779528 -112 3.655 125.118099223 2098.37134728 -113 3.66 115.071648949 1922.94202847 -114 3.665 105.862676198 1763.11994431 -115 3.67 97.4169155884 1617.42319704 -116 3.675 89.6671295106 1484.51973131 -117 3.68 82.5523999227 1363.21125435 -118 3.685 76.0174958886 1252.41898087 -119 3.69 70.0123082899 1151.17098442 -120 3.695 64.4913441675 1058.59096449 -121 3.7 59.4132740402 973.88826227 -122 3.705 54.7405263329 896.348978842 -123 3.71 50.438923727 825.328067481 -124 3.715 46.4773568526 760.242287449 -125 3.72 42.8274912666 700.563920374 -126 3.725 39.4635041252 645.815162231 -127 3.73 36.3618473701 595.563114331 -128 3.735 33.5010346035 549.415305905 -129 3.74 30.8614491473 507.015688796 -130 3.745 28.425171059 468.041051794 -131 3.75 26.1758211241 432.197808262 -132 3.755 24.0984200646 399.21911609 -133 3.76 22.179261392 368.86229374 -134 3.765 20.4057965086 340.906500282 -135 3.77 18.7665308078 315.150650994 -136 3.775 17.2509296613 291.411543325 -137 3.78 15.8493332971 269.522170811 -138 3.785 14.5528796804 249.330205101 -139 3.79 13.3534346012 230.696628411 -140 3.795 12.2435282565 213.494500686 -141 3.8 11.2162976896 197.607847495 -142 3.805 10.2654345142 182.930656184 -143 3.81 9.38513741093 169.365969178 -144 3.815 8.57006893443 156.825064535 -145 3.82 7.81531621929 145.226714879 -146 3.825 7.1163552113 134.496516825 -147 3.83 6.46901809043 124.566283826 -148 3.835 5.86946358438 115.373496111 -149 3.84 5.3141499016 106.860802062 -150 3.845 4.79981003946 98.9755659598 -151 3.85 4.32342924744 91.6694575494 -152 3.855 3.88222444642 84.8980793495 -153 3.86 3.47362542484 78.6206280516 -154 3.865 3.09525764949 72.7995867184 -155 3.87 2.74492654463 67.4004448293 -156 3.875 2.42060310675 62.3914435192 -157 3.88 2.12041073521 57.7433436194 -158 3.885 1.84261317026 53.4292143513 -159 3.89 1.58560343996 49.424240734 -160 3.895 1.34789372698 45.7055479593 -161 3.9 1.12810607442 42.2520411601 -162 3.905 0.92496385733 39.0442591487 -163 3.91 0.737283953249 36.0642408427 -164 3.915 0.563969551396 33.2954032193 -165 3.92 0.404003545437 30.7224297483 -166 3.925 0.2564424599 28.3311683573 -167 3.93 0.120410864734 26.1085380703 -168 3.935 -0.00490376337106 24.0424435434 -169 3.94 -0.120255770611 22.1216967943 -170 3.945 -0.226345680979 20.3359454863 -171 3.95 -0.323824207772 18.6756071913 -172 3.955 -0.413295950251 17.1318091041 -173 3.96 -0.495322801504 15.6963327338 -174 3.965 -0.570427091298 14.3615631388 -175 3.97 -0.639094485635 13.1204423129 -176 3.975 -0.701776662868 11.9664263642 -177 3.98 -0.75889378451 10.8934461632 -178 3.985 -0.810836777335 9.89587116294 -179 3.99 -0.857969441941 8.96847612349 -180 3.995 -0.900630401683 8.10641049364 -181 4.0 -0.939134904689 7.30517022808 -182 4.005 -0.973776490618 6.56057183534 -183 4.01 -1.00482853285 5.86872847094 -184 4.015 -1.03254566588 5.22602790624 -185 4.02 -1.05716510696 4.62911221801 -186 4.025 -1.07890788015 4.07485905752 -187 4.03 -1.09797995042 3.56036436994 -188 4.035 -1.11457327471 3.08292644583 -189 4.04 -1.12886677634 2.64003119688 -190 4.045 -1.14102724873 2.22933855711 -191 4.05 -1.1512101936 1.84866991901 -192 4.055 -1.15956059893 1.49599652185 -193 4.06 -1.16621366096 1.16942871644 -194 4.065 -1.17129545464 0.867206036674 -195 4.07 -1.17492355624 0.587688014256 -196 4.075 -1.17720762184 0.329345678162 -197 4.08 -1.17824992491 0.0907536851962 -198 4.085 -1.17814585595 -0.129416967536 -199 4.09 -1.17698438715 -0.332405693416 -200 4.095 -1.17484850446 -0.519368571864 -201 4.1 -1.1718156096 -0.691384146782 -202 4.105 -1.16795789413 -0.84945880294 -203 4.11 -1.16334268761 -0.994531752529 -204 4.115 -1.15803278177 -1.12747966154 -205 4.12 -1.15208673236 -1.24912094323 -206 4.125 -1.14555914033 -1.36021974383 -207 4.13 -1.1385009138 -1.46148964359 -208 4.135 -1.1309595122 -1.55359709446 -209 4.14 -1.1229791738 -1.63716461409 -210 4.145 -1.11460112791 -1.71277375416 -211 4.15 -1.10586379267 -1.78096785987 -212 4.155 -1.09680295968 -1.84225463583 -213 4.16 -1.08745196606 -1.89710853265 -214 4.165 -1.07784185518 -1.94597296735 -215 4.17 -1.06800152657 -1.98926238963 -216 4.175 -1.05795787589 -2.02736420527 -217 4.18 -1.04773592563 -2.06064056692 -218 4.185 -1.03735894714 -2.0894300419 -219 4.19 -1.02684857465 -2.11404916577 -220 4.195 -1.01622491175 -2.13479388991 -221 4.2 -1.0055066309 -2.15194093062 -222 4.205 -0.994711066419 -2.16574902671 -223 4.21 -0.983854301441 -2.17646011217 -224 4.215 -0.972951249128 -2.18430040971 -225 4.22 -0.962015728675 -2.18948145101 -226 4.225 -0.951060536345 -2.19220102845 -227 4.23 -0.940097511927 -2.19264408348 -228 4.235 -0.92913760089 -2.19098353577 -229 4.24 -0.918190912536 -2.18738105733 -230 4.245 -0.907266774409 -2.18198779544 -231 4.25 -0.896373783212 -2.17494504784 -232 4.255 -0.885519852462 -2.16638489351 -233 4.26 -0.87471225709 -2.15643078212 -234 4.265 -0.863957675198 -2.14519808475 -235 4.27 -0.853262227147 -2.13279460887 -236 4.275 -0.842631512163 -2.11932107965 -237 4.28 -0.832070642606 -2.1048715901 -238 4.285 -0.82158427607 -2.08953402203 -239 4.29 -0.81117664544 -2.07339043986 -240 4.295 -0.800851587053 -2.056517459 -241 4.3 -0.790612567064 -2.0389865906 -242 4.305 -0.780462706161 -2.02086456422 -243 4.31 -0.770404802702 -2.00221362974 -244 4.315 -0.760441354404 -1.98309184017 -245 4.32 -0.750574578653 -1.96355331629 -246 4.325 -0.740806431546 -1.94364849462 -247 4.33 -0.731138625717 -1.92342435953 -248 4.335 -0.721572647055 -1.90292466077 -249 4.34 -0.712109770359 -1.8821901172 -250 4.345 -0.702751074011 -1.86125860773 -251 4.35 -0.693497453724 -1.84016535019 -252 4.355 -0.684349635419 -1.81894306902 -253 4.36 -0.675308187304 -1.79762215246 -254 4.365 -0.666373531174 -1.77623079981 -255 4.37 -0.657545953012 -1.75479515963 -256 4.375 -0.648825612912 -1.73333945922 -257 4.38 -0.640212554381 -1.71188612608 -258 4.385 -0.631706713048 -1.6904559018 -259 4.39 -0.623307924828 -1.66906794891 -260 4.395 -0.615015933557 -1.64773995108 -261 4.4 -0.606830398156 -1.6264882071 -262 4.405 -0.598750899326 -1.60532771911 -263 4.41 -0.590776945828 -1.58427227531 -264 4.415 -0.582907980353 -1.5633345276 -265 4.42 -0.575143385022 -1.54252606445 -266 4.425 -0.567482486527 -1.52185747923 -267 4.43 -0.559924560948 -1.5013384344 -268 4.435 -0.552468838251 -1.48097772171 -269 4.44 -0.545114506505 -1.46078331869 -270 4.445 -0.537860715815 -1.44076244171 -271 4.45 -0.530706582 -1.42092159576 -272 4.455 -0.523651190037 -1.40126662118 -273 4.46 -0.516693597271 -1.38180273752 -274 4.465 -0.509832836414 -1.36253458471 -275 4.47 -0.503067918346 -1.34346626168 -276 4.475 -0.496397834731 -1.32460136271 -277 4.48 -0.489821560449 -1.30594301139 -278 4.485 -0.483338055873 -1.28749389264 -279 4.49 -0.476946268986 -1.26925628268 -280 4.495 -0.470645137352 -1.2512320772 -281 4.5 -0.464433589953 -1.23342281778 -282 4.505 -0.458310548894 -1.21582971671 -283 4.51 -0.452274930995 -1.19845368022 -284 4.515 -0.446325649266 -1.18129533036 -285 4.52 -0.44046161427 -1.16435502548 -286 4.525 -0.4346817354 -1.14763287946 -287 4.53 -0.428984922053 -1.13112877974 -288 4.535 -0.423370084719 -1.11484240423 -289 4.54 -0.417836135987 -1.09877323723 -290 4.545 -0.41238199148 -1.08292058423 -291 4.55 -0.407006570712 -1.06728358594 -292 4.555 -0.401708797874 -1.05186123133 -293 4.56 -0.396487602569 -1.03665236991 -294 4.565 -0.391341920477 -1.02165572322 -295 4.57 -0.386270693966 -1.00686989558 -296 4.575 -0.381272872655 -0.992293384203 -297 4.58 -0.376347413926 -0.977924588641 -298 4.585 -0.371493283387 -0.963761819613 -299 4.59 -0.366709455298 -0.949803307297 -300 4.595 -0.361994912953 -0.936047209078 -301 4.6 -0.357348649027 -0.922491616798 -302 4.605 -0.352769665884 -0.909134563531 -303 4.61 -0.348256975857 -0.895974029926 -304 4.615 -0.343809601493 -0.883007950126 -305 4.62 -0.339426575775 -0.870234217299 -306 4.625 -0.335106942311 -0.857650688807 -307 4.63 -0.330849755501 -0.845255191024 -308 4.635 -0.326654080682 -0.833045523832 -309 4.64 -0.322518994248 -0.821019464813 -310 4.645 -0.318443583754 -0.809174773153 -311 4.65 -0.314426947996 -0.797509193282 -312 4.655 -0.310468197079 -0.786020458251 -313 4.66 -0.306566452464 -0.774706292883 -314 4.665 -0.302720847002 -0.763564416693 -315 4.67 -0.298930524954 -0.752592546601 -316 4.675 -0.295194641998 -0.741788399447 -317 4.68 -0.291512365223 -0.731149694325 -318 4.685 -0.287882873112 -0.720674154735 -319 4.69 -0.284305355517 -0.710359510583 -320 4.695 -0.280779013618 -0.700203500014 -321 4.7 -0.277303059881 -0.690203871119 -322 4.705 -0.273876718005 -0.680358383489 -323 4.71 -0.270499222857 -0.670664809654 -324 4.715 -0.267169820408 -0.6611209364 -325 4.72 -0.263887767656 -0.651724565975 -326 4.725 -0.260652332547 -0.64247351719 -327 4.73 -0.257462793889 -0.633365626422 -328 4.735 -0.254318441262 -0.624398748527 -329 4.74 -0.251218574926 -0.615570757662 -330 4.745 -0.248162505718 -0.606879548039 -331 4.75 -0.245149554953 -0.598323034585 -332 4.755 -0.242179054319 -0.58989915355 -333 4.76 -0.239250345768 -0.581605863034 -334 4.765 -0.236362781405 -0.573441143467 -335 4.77 -0.233515723378 -0.565402998016 -336 4.775 -0.230708543759 -0.557489452949 -337 4.78 -0.227940624433 -0.549698557946 -338 4.785 -0.225211356975 -0.542028386363 -339 4.79 -0.222520142536 -0.534477035451 -340 4.795 -0.219866391719 -0.527042626532 -341 4.8 -0.21724952446 -0.519723305146 -342 4.805 -0.214668969906 -0.512517241154 -343 4.81 -0.212124166297 -0.505422628808 -344 4.815 -0.209614560836 -0.498437686799 -345 4.82 -0.207139609574 -0.491560658268 -346 4.825 -0.204698777286 -0.484789810792 -347 4.83 -0.202291537346 -0.478123436352 -348 4.835 -0.199917371608 -0.471559851267 -349 4.84 -0.197575770285 -0.465097396123 -350 4.845 -0.195266231824 -0.458734435665 -351 4.85 -0.19298826279 -0.452469358686 -352 4.855 -0.190741377745 -0.446300577889 -353 4.86 -0.188525099125 -0.440226529743 -354 4.865 -0.186338957127 -0.434245674319 -355 4.87 -0.184182489589 -0.428356495114 -356 4.875 -0.182055241873 -0.422557498867 -357 4.88 -0.179956766747 -0.416847215362 -358 4.885 -0.177886624278 -0.41122419722 -359 4.89 -0.175844381709 -0.405687019689 -360 4.895 -0.173829613352 -0.400234280415 -361 4.9 -0.171841900476 -0.394864599219 -362 4.905 -0.169880831195 -0.389576617857 -363 4.91 -0.16794600036 -0.384368999782 -364 4.915 -0.166037009451 -0.379240429897 -365 4.92 -0.164153466471 -0.374189614305 -366 4.925 -0.16229498584 -0.369215280054 -367 4.93 -0.16046118829 -0.364316174883 -368 4.935 -0.158651700764 -0.359491066961 -369 4.94 -0.156866156312 -0.354738744625 -370 4.945 -0.155104193995 -0.350058016116 -371 4.95 -0.153365458783 -0.345447709317 -372 4.955 -0.151649601455 -0.340906671484 -373 4.96 -0.14995627851 -0.336433768983 -374 4.965 -0.148285152065 -0.33202788702 -375 4.97 -0.146635889767 -0.327687929376 -376 4.975 -0.145008164695 -0.323412818142 -377 4.98 -0.143401655276 -0.319201493452 -378 4.985 -0.141816045188 -0.315052913217 -379 4.99 -0.140251023278 -0.310966052862 -380 4.995 -0.138706283472 -0.306939905064 -381 5.0 -0.137181524691 -0.30297347949 -382 5.005 -0.135676450764 -0.299065802536 -383 5.01 -0.134190770348 -0.295215917071 -384 5.015 -0.132724196843 -0.291422882179 -385 5.02 -0.131276448317 -0.287685772906 -386 5.025 -0.129847247421 -0.284003680008 -387 5.03 -0.128436321314 -0.280375709698 -388 5.035 -0.127043401585 -0.276800983406 -389 5.04 -0.12566822418 -0.273278637523 -390 5.045 -0.124310529325 -0.269807823169 -391 5.05 -0.122970061454 -0.266387705946 -392 5.055 -0.121646569138 -0.263017465704 -393 5.06 -0.120339805013 -0.259696296304 -394 5.065 -0.119049525711 -0.256423405389 -395 5.07 -0.117775491793 -0.253198014152 -396 5.075 -0.11651746768 -0.25001935711 -397 5.08 -0.115275221587 -0.246886681885 -398 5.085 -0.114048525458 -0.243799248974 -399 5.09 -0.112837154905 -0.240756331544 -400 5.095 -0.111640889142 -0.237757215204 -401 5.1 -0.110459510922 -0.234801197803 -402 5.105 -0.109292806483 -0.231887589219 -403 5.11 -0.10814056548 -0.229015711147 -404 5.115 -0.107002580932 -0.226184896906 -405 5.12 -0.105878649164 -0.223394491231 -406 5.125 -0.104768569746 -0.220643850079 -407 5.13 -0.103672145444 -0.217932340436 -408 5.135 -0.10258918216 -0.215259340122 -409 5.14 -0.101519488881 -0.212624237608 -410 5.145 -0.100462877624 -0.210026431825 -411 5.15 -0.0994191633865 -0.207465331988 -412 5.155 -0.0983881640955 -0.204940357408 -413 5.16 -0.0973697005554 -0.202450937324 -414 5.165 -0.0963635964003 -0.199996510721 -415 5.17 -0.0953696780453 -0.197576526166 -416 5.175 -0.0943877746391 -0.195190441635 -417 5.18 -0.0934177180174 -0.192837724349 -418 5.185 -0.0924593426569 -0.190517850609 -419 5.19 -0.0915124856305 -0.188230305639 -420 5.195 -0.0905769865631 -0.185974583427 -421 5.2 -0.0896526875878 -0.18375018657 -422 5.205 -0.0887394333038 -0.18155662612 -423 5.21 -0.0878370707341 -0.179393421439 -424 5.215 -0.0869454492844 -0.177260100045 -425 5.22 -0.0860644207027 -0.175156197473 -426 5.225 -0.0851938390397 -0.173081257131 -427 5.23 -0.0843335606096 -0.17103483016 -428 5.235 -0.0834834439517 -0.169016475296 -429 5.24 -0.0826433497932 -0.167025758735 -430 5.245 -0.0818131410117 -0.165062254002 -431 5.25 -0.0809926825993 -0.163125541821 -432 5.255 -0.0801818416266 -0.161215209984 -433 5.26 -0.079380487208 -0.159330853228 -434 5.265 -0.078588490467 -0.157472073109 -435 5.27 -0.0778057245025 -0.155638477884 -436 5.275 -0.0770320643556 -0.15382968239 -437 5.28 -0.0762673869772 -0.152045307925 -438 5.285 -0.0755115711956 -0.150284982136 -439 5.29 -0.0747644976853 -0.148548338906 -440 5.295 -0.0740260489359 -0.146835018241 -441 5.3 -0.0732961092222 -0.145144666161 -442 5.305 -0.0725745645738 -0.143476934597 -443 5.31 -0.0718613027461 -0.14183148128 -444 5.315 -0.0711562131918 -0.140207969643 -445 5.32 -0.0704591870322 -0.138606068717 -446 5.325 -0.0697701170295 -0.137025453033 -447 5.33 -0.0690888975602 -0.135465802523 -448 5.335 -0.0684154245873 -0.133926802424 -449 5.34 -0.0677495956348 -0.132408143187 -450 5.345 -0.0670913097616 -0.130909520379 -451 5.35 -0.0664404675362 -0.129430634599 -452 5.355 -0.0657969710116 -0.127971191381 -453 5.36 -0.0651607237011 -0.126530901116 -454 5.365 -0.0645316305539 -0.125109478958 -455 5.37 -0.0639095979318 -0.123706644743 -456 5.375 -0.0632945335861 -0.122322122907 -457 5.38 -0.0626863466341 -0.120955642402 -458 5.385 -0.0620849475378 -0.119606936622 -459 5.39 -0.0614902480807 -0.118275743316 -460 5.395 -0.0609021613473 -0.11696180452 -461 5.4 -0.0603206017011 -0.115664866475 -462 5.405 -0.0597454847642 -0.114384679556 -463 5.41 -0.0591767273965 -0.113120998201 -464 5.415 -0.0586142476758 -0.111873580833 -465 5.42 -0.0580579648779 -0.110642189799 -466 5.425 -0.0575077994571 -0.109426591294 -467 5.43 -0.0569636730276 -0.108226555298 -468 5.435 -0.056425508344 -0.107041855505 -469 5.44 -0.0558932292835 -0.105872269263 -470 5.445 -0.0553667608274 -0.104717577509 -471 5.45 -0.0548460290437 -0.103577564704 -472 5.455 -0.0543309610691 -0.102452018771 -473 5.46 -0.0538214850925 -0.101340731041 -474 5.465 -0.0533175303375 -0.100243496185 -475 5.47 -0.0528190270461 -0.0991601121616 -476 5.475 -0.0523259064626 -0.0980903801592 -477 5.48 -0.0518381008174 -0.0970341045378 -478 5.485 -0.051355543311 -0.0959910927755 -479 5.49 -0.0508781680991 -0.0949611554144 -480 5.495 -0.0504059102771 -0.093944106007 -481 5.5 -0.0499387058651 -0.0929397610647 -482 5.505 -0.0494764917935 -0.0919479400065 -483 5.51 -0.0490192058883 -0.0909684651086 -484 5.515 -0.0485667868571 -0.0900011614554 -485 5.52 -0.0481191742754 -0.089045856891 -486 5.525 -0.0476763085723 -0.0881023819721 -487 5.53 -0.0472381310177 -0.0871705699209 -488 5.535 -0.0468045837087 -0.0862502565794 -489 5.54 -0.0463756095568 -0.0853412803652 -490 5.545 -0.0459511522751 -0.0844434822262 -491 5.55 -0.0455311563655 -0.0835567055986 -492 5.555 -0.0451155671069 -0.0826807963635 -493 5.56 -0.0447043305426 -0.0818156028054 -494 5.565 -0.0442973934684 -0.0809609755715 -495 5.57 -0.0438947034215 -0.0801167676313 -496 5.575 -0.043496208668 -0.0792828342371 -497 5.58 -0.0431018581925 -0.0784590328851 -498 5.585 -0.0427116016864 -0.0776452232778 -499 5.59 -0.0423253895371 -0.0768412672861 -500 5.595 -0.0419431728176 -0.0760470289129 -501 5.6 -0.0415649032753 -0.075262374257 -502 5.605 -0.041190533322 -0.0744871714779 -503 5.61 -0.0408200160238 -0.0737212907608 -504 5.615 -0.0404533050908 -0.0729646042826 -505 5.62 -0.0400903548671 -0.0722169861784 -506 5.625 -0.0397311203217 -0.0714783125087 -507 5.63 -0.0393755570382 -0.0707484612271 -508 5.635 -0.0390236212059 -0.0700273121483 -509 5.64 -0.0386752696104 -0.0693147469176 -510 5.645 -0.0383304596246 -0.0686106489795 -511 5.65 -0.0379891491998 -0.0679149035485 -512 5.655 -0.0376512968568 -0.0672273975789 -513 5.66 -0.0373168616773 -0.0665480197363 -514 5.665 -0.0369858032954 -0.065876660369 -515 5.67 -0.0366580818895 -0.0652132114801 -516 5.675 -0.0363336581739 -0.0645575667 -517 5.68 -0.0360124933904 -0.0639096212595 -518 5.685 -0.0356945493011 -0.0632692719635 -519 5.69 -0.03537978818 -0.0626364171647 -520 5.695 -0.0350681728056 -0.0620109567384 -521 5.7 -0.0347596664531 -0.061392792057 -522 5.705 -0.0344542328874 -0.0607818259659 -523 5.71 -0.0341518363554 -0.060177962759 -524 5.715 -0.0338524415789 -0.059581108155 -525 5.72 -0.0335560137477 -0.0589911692739 -526 5.725 -0.0332625185126 -0.0584080546145 -527 5.73 -0.0329719219782 -0.0578316740315 -528 5.735 -0.0326841906969 -0.0572619387135 -529 5.74 -0.0323992916615 -0.0566987611612 -530 5.745 -0.0321171922994 -0.0561420551663 -531 5.75 -0.0318378604656 -0.0555917357902 -532 5.755 -0.0315612644367 -0.0550477193436 -533 5.76 -0.0312873729048 -0.0545099233662 -534 5.765 -0.0310161549711 -0.0539782666069 -535 5.77 -0.0307475801402 -0.0534526690041 -536 5.775 -0.030481618314 -0.0529330516667 -537 5.78 -0.030218239786 -0.0524193368549 -538 5.785 -0.0299574152356 -0.0519114479623 -539 5.79 -0.0296991157224 -0.051409309497 -540 5.795 -0.0294433126807 -0.050912847064 -541 5.8 -0.029189977914 -0.0504219873478 -542 5.805 -0.0289390835898 -0.049936658095 -543 5.81 -0.0286906022343 -0.0494567880971 -544 5.815 -0.0284445067271 -0.0489823071741 -545 5.82 -0.0282007702961 -0.0485131461582 -546 5.825 -0.0279593665127 -0.0480492368772 -547 5.83 -0.0277202692865 -0.0475905121394 -548 5.835 -0.0274834528608 -0.0471369057172 -549 5.84 -0.0272488918076 -0.0466883523327 -550 5.845 -0.027016561023 -0.0462447876419 -551 5.85 -0.0267864357225 -0.0458061482206 -552 5.855 -0.0265584914363 -0.0453723715492 -553 5.86 -0.0263327040052 -0.0449433959991 -554 5.865 -0.0261090495757 -0.0445191608184 -555 5.87 -0.0258875045962 -0.0440996061179 -556 5.875 -0.0256680458122 -0.043684672858 -557 5.88 -0.0254506502623 -0.043274302835 -558 5.885 -0.0252352952741 -0.0428684386684 -559 5.89 -0.0250219584602 -0.0424670237876 -560 5.895 -0.0248106177138 -0.0420700024197 -561 5.9 -0.0246012512052 -0.0416773195766 -562 5.905 -0.0243938373776 -0.0412889210434 -563 5.91 -0.0241883549434 -0.0409047533657 -564 5.915 -0.0239847828804 -0.0405247638384 -565 5.92 -0.023783100428 -0.0401489004937 -566 5.925 -0.0235832870839 -0.0397771120898 -567 5.93 -0.0233853225998 -0.0394093480998 -568 5.935 -0.0231891869786 -0.0390455587005 -569 5.94 -0.0229948604704 -0.0386856947618 -570 5.945 -0.0228023235693 -0.0383297078356 -571 5.95 -0.02261155701 -0.0379775501459 -572 5.955 -0.0224225417644 -0.0376291745779 -573 5.96 -0.0222352590382 -0.0372845346683 -574 5.965 -0.022049690268 -0.0369435845953 -575 5.97 -0.0218658171179 -0.0366062791685 -576 5.975 -0.0216836214762 -0.0362725738196 -577 5.98 -0.0215030854528 -0.0359424245927 -578 5.985 -0.0213241913757 -0.0356157881351 -579 5.99 -0.0211469217882 -0.0352926216881 -580 5.995 -0.0209712594458 -0.0349728830781 -581 6.0 -0.0207971873137 -0.0346565307074 -582 6.005 -0.0206246885634 -0.034343523546 -583 6.01 -0.0204537465704 -0.0340338211226 -584 6.015 -0.0202843449109 -0.0337273835164 -585 6.02 -0.0201164673595 -0.0334241713486 -586 6.025 -0.0199500978864 -0.0331241457746 -587 6.03 -0.0197852206547 -0.0328272684755 -588 6.035 -0.0196218200176 -0.0325335016508 -589 6.04 -0.0194598805162 -0.0322428080099 -590 6.045 -0.0192993868768 -0.0319551507653 -591 6.05 -0.0191403240084 -0.0316704936245 -592 6.055 -0.0189826770001 -0.0313888007827 -593 6.06 -0.018826431119 -0.0311100369157 -594 6.065 -0.0186715718074 -0.0308341671728 -595 6.07 -0.018518084681 -0.0305611571696 -596 6.075 -0.0183659555261 -0.0302909729809 -597 6.08 -0.0182151702974 -0.0300235811346 -598 6.085 -0.0180657151159 -0.0297589486041 -599 6.09 -0.0179175762668 -0.0294970428023 -600 6.095 -0.0177707401969 -0.0292378315752 -601 6.1 -0.017625193513 -0.028981283195 -602 6.105 -0.0174809229791 -0.0287273663543 -603 6.11 -0.017337915515 -0.0284760501597 -604 6.115 -0.0171961581939 -0.0282273041259 -605 6.12 -0.0170556382404 -0.0279810981694 -606 6.125 -0.0169163430283 -0.0277374026031 -607 6.13 -0.0167782600792 -0.0274961881301 -608 6.135 -0.01664137706 -0.0272574258382 -609 6.14 -0.0165056817814 -0.0270210871943 -610 6.145 -0.0163711621956 -0.0267871440387 -611 6.15 -0.0162378063949 -0.0265555685802 -612 6.155 -0.0161056026094 -0.0263263333899 -613 6.16 -0.0159745392057 -0.0260994113969 -614 6.165 -0.0158446046847 -0.0258747758823 -615 6.17 -0.01571578768 -0.0256524004746 -616 6.175 -0.0155880769565 -0.0254322591449 -617 6.18 -0.015461461408 -0.0252143262011 -618 6.185 -0.0153359300561 -0.024998576284 -619 6.19 -0.0152114720485 -0.0247849843619 -620 6.195 -0.015088076657 -0.0245735257263 -621 6.2 -0.0149657332764 -0.024364175987 -622 6.205 -0.0148444314225 -0.0241569110676 -623 6.21 -0.0147241607307 -0.0239517072012 -624 6.215 -0.0146049109545 -0.0237485409258 -625 6.22 -0.014486671964 -0.0235473890799 -626 6.225 -0.0143694337444 -0.0233482287986 -627 6.23 -0.0142531863944 -0.0231510375089 -628 6.235 -0.0141379201248 -0.0229557929258 -629 6.24 -0.0140236252573 -0.0227624730484 -630 6.245 -0.0139102922227 -0.0225710561554 -631 6.25 -0.0137979115599 -0.0223815208018 -632 6.255 -0.0136864739141 -0.0221938458144 -633 6.26 -0.013575970036 -0.0220080102883 -634 6.265 -0.0134663907799 -0.021823993583 -635 6.27 -0.0133577271028 -0.0216417753188 -636 6.275 -0.0132499700628 -0.0214613353731 -637 6.28 -0.0131431108183 -0.0212826538767 -638 6.285 -0.013037140626 -0.0211057112104 -639 6.29 -0.0129320508404 -0.0209304880015 -640 6.295 -0.0128278329122 -0.0207569651202 -641 6.3 -0.0127244783869 -0.0205851236763 -642 6.305 -0.0126219789041 -0.020414945016 -643 6.31 -0.0125203261961 -0.0202464107184 -644 6.315 -0.0124195120866 -0.0200795025926 -645 6.32 -0.0123195284899 -0.0199142026739 -646 6.325 -0.0122203674091 -0.0197504932215 -647 6.33 -0.0121220209361 -0.0195883567147 -648 6.335 -0.0120244812493 -0.0194277758502 -649 6.34 -0.0119277406133 -0.0192687335389 -650 6.345 -0.0118317913778 -0.0191112129035 -651 6.35 -0.011736625976 -0.0189551972747 -652 6.355 -0.0116422369241 -0.0188006701892 -653 6.36 -0.0115486168203 -0.0186476153863 -654 6.365 -0.0114557583432 -0.0184960168053 -655 6.37 -0.0113636542516 -0.018345858583 -656 6.375 -0.0112722973829 -0.0181971250506 -657 6.38 -0.0111816806525 -0.0180498007315 -658 6.385 -0.0110917970524 -0.0179038703382 -659 6.39 -0.011002639651 -0.01775931877 -660 6.395 -0.0109142015915 -0.0176161311107 -661 6.4 -0.0108264760913 -0.0174742926254 -662 6.405 -0.0107394564409 -0.017333788759 -663 6.41 -0.0106531360033 -0.0171946051328 -664 6.415 -0.0105675082129 -0.0170567275427 -665 6.42 -0.0104825665746 -0.016920141957 -666 6.425 -0.0103983046631 -0.0167848345133 -667 6.43 -0.010314716122 -0.0166507915172 -668 6.435 -0.0102317946631 -0.0165179994391 -669 6.44 -0.0101495340651 -0.016386444913 -670 6.445 -0.0100679281734 -0.0162561147332 -671 6.45 -0.00998697089892 -0.0161269958531 -672 6.455 -0.0099066562175 -0.0159990753826 -673 6.46 -0.00982697816897 -0.0158723405861 -674 6.465 -0.0097479308565 -0.0157467788803 -675 6.47 -0.00966950844575 -0.0156223778326 -676 6.475 -0.00959170516422 -0.0154991251586 -677 6.48 -0.00951451530045 -0.0153770087205 -678 6.485 -0.00943793320329 -0.0152560165249 -679 6.49 -0.00936195328122 -0.0151361367211 -680 6.495 -0.00928657000161 -0.0150173575989 -681 6.5 -0.00921177789005 -0.0148996675874 -682 6.505 -0.00913757152962 -0.0147830552523 -683 6.51 -0.00906394556024 -0.0146675092947 -684 6.515 -0.00899089467799 -0.0145530185491 -685 6.52 -0.00891841363446 -0.0144395719819 -686 6.525 -0.00884649723606 -0.0143271586891 -687 6.53 -0.00877514034341 -0.0142157678952 -688 6.535 -0.0087043378707 -0.0141053889514 -689 6.54 -0.00863408478503 -0.0139960113337 -690 6.545 -0.00856437610582 -0.0138876246413 -691 6.55 -0.00849520690421 -0.0137802185952 -692 6.555 -0.0084265723024 -0.0136737830367 -693 6.56 -0.0083584674731 -0.0135683079253 -694 6.565 -0.00829088763895 -0.0134637833379 -695 6.57 -0.00822382807187 -0.0133601994666 -696 6.575 -0.00815728409258 -0.0132575466177 -697 6.58 -0.00809125106997 -0.01315581521 -698 6.585 -0.00802572442054 -0.0130549957733 -699 6.59 -0.00796069960789 -0.0129550789471 -700 6.595 -0.00789617214214 -0.0128560554792 -701 6.6 -0.00783213757941 -0.0127579162242 -702 6.605 -0.00776859152128 -0.0126606521422 -703 6.61 -0.00770552961427 -0.0125642542974 -704 6.615 -0.00764294754931 -0.0124687138569 -705 6.62 -0.00758084106125 -0.0123740220889 -706 6.625 -0.00751920592835 -0.0122801703624 -707 6.63 -0.00745803797178 -0.0121871501447 -708 6.635 -0.00739733305512 -0.0120949530012 -709 6.64 -0.00733708708388 -0.0120035705934 -710 6.645 -0.00727729600504 -0.0119129946781 -711 6.65 -0.00721795580654 -0.0118232171061 -712 6.655 -0.00715906251684 -0.0117342298209 -713 6.66 -0.00710061220446 -0.0116460248577 -714 6.665 -0.00704260097752 -0.011558594342 -715 6.67 -0.00698502498328 -0.0114719304888 -716 6.675 -0.0069278804077 -0.011386025601 -717 6.68 -0.00687116347501 -0.0113008720688 -718 6.685 -0.00681487044729 -0.0112164623683 -719 6.69 -0.00675899762401 -0.0111327890605 -720 6.695 -0.00670354134163 -0.0110498447902 -721 6.7 -0.00664849797317 -0.010967622285 -722 6.705 -0.00659386392783 -0.0108861143542 -723 6.71 -0.00653963565053 -0.0108053138879 -724 6.715 -0.00648580962156 -0.0107252138558 -725 6.72 -0.00643238235617 -0.0106458073064 -726 6.725 -0.00637935040415 -0.0105670873659 -727 6.73 -0.00632671034949 -0.0104890472373 -728 6.735 -0.00627445880997 -0.0104116801994 -729 6.74 -0.00622259243676 -0.0103349796058 -730 6.745 -0.00617110791413 -0.0102589388842 -731 6.75 -0.00612000195897 -0.0101835515351 -732 6.755 -0.00606927132054 -0.0101088111315 -733 6.76 -0.00601891278001 -0.0100347113173 -734 6.765 -0.00596892315019 -0.00996124580682 -735 6.77 -0.00591929927513 -0.00988840838405 -736 6.775 -0.00587003802979 -0.00981619290146 -737 6.78 -0.00582113631969 -0.00974459327937 -738 6.785 -0.00577259108059 -0.00967360350506 -739 6.79 -0.00572439927814 -0.00960321763197 -740 6.795 -0.00567655790757 -0.00953342977884 -741 6.8 -0.00562906399335 -0.009464234129 -742 6.805 -0.00558191458887 -0.00939562492948 -743 6.81 -0.00553510677612 -0.00932759649031 -744 6.815 -0.00548863766541 -0.00926014318374 -745 6.82 -0.00544250439501 -0.00919325944343 -746 6.825 -0.00539670413088 -0.00912693976378 -747 6.83 -0.00535123406635 -0.00906117869914 -748 6.835 -0.00530609142185 -0.0089959708631 -749 6.84 -0.00526127344456 -0.00893131092779 -750 6.845 -0.00521677740819 -0.00886719362314 -751 6.85 -0.00517260061263 -0.0088036137362 -752 6.855 -0.00512874038373 -0.00874056611047 -753 6.86 -0.00508519407293 -0.00867804564517 -754 6.865 -0.00504195905709 -0.00861604729463 -755 6.87 -0.00499903273812 -0.00855456606758 -756 6.875 -0.00495641254277 -0.00849359702652 -757 6.88 -0.00491409592235 -0.00843313528707 -758 6.885 -0.00487208035245 -0.00837317601735 -759 6.89 -0.0048303633327 -0.00831371443731 -760 6.895 -0.00478894238648 -0.00825474581818 -761 6.9 -0.00474781506071 -0.00819626548178 -762 6.905 -0.00470697892557 -0.00813826879998 -763 6.91 -0.00466643157426 -0.00808075119406 -764 6.915 -0.00462617062273 -0.00802370813416 -765 6.92 -0.00458619370948 -0.00796713513869 -766 6.925 -0.00454649849529 -0.00791102777373 -767 6.93 -0.004507082663 -0.0078553816525 -768 6.935 -0.00446794391726 -0.00780019243478 -769 6.94 -0.00442907998431 -0.00774545582638 -770 6.945 -0.00439048861173 -0.00769116757859 -771 6.95 -0.00435216756826 -0.00763732348763 -772 6.955 -0.00431411464353 -0.00758391939413 -773 6.96 -0.00427632764786 -0.00753095118263 -774 6.965 -0.00423880441202 -0.00747841478103 -775 6.97 -0.00420154278708 -0.0074263061601 -776 6.975 -0.0041645406441 -0.00737462133297 -777 6.98 -0.004127795874 -0.00732335635464 -778 6.985 -0.00409130638732 -0.0072725073215 -779 6.99 -0.00405507011399 -0.00722207037082 -780 6.995 -0.00401908500318 -0.00717204168032 -781 7.0 -0.00398334902306 -0.00712241746764 -782 7.005 -0.00394786016061 -0.00707319398991 -783 7.01 -0.00391261642144 -0.00702436754329 -784 7.015 -0.00387761582957 -0.00697593446253 -785 7.02 -0.00384285642725 -0.00692789112049 -786 7.025 -0.00380833627479 -0.00688023392772 -787 7.03 -0.00377405345032 -0.00683295933202 -788 7.035 -0.00374000604966 -0.006786063818 -789 7.04 -0.00370619218613 -0.00673954390668 -790 7.045 -0.00367260999033 -0.00669339615506 -791 7.05 -0.00363925761 -0.0066476171557 -792 7.055 -0.00360613320981 -0.00660220353629 -793 7.06 -0.00357323497123 -0.00655715195929 -794 7.065 -0.00354056109232 -0.00651245912153 -795 7.07 -0.00350810978757 -0.00646812175376 -796 7.075 -0.00347587928773 -0.00642413662034 -797 7.08 -0.00344386783965 -0.00638050051877 -798 7.085 -0.00341207370611 -0.0063372102794 -799 7.09 -0.00338049516565 -0.006294262765 -800 7.095 -0.00334913051243 -0.0062516548704 -801 7.1 -0.00331797805604 -0.00620938352214 -802 7.105 -0.00328703612137 -0.00616744567807 -803 7.11 -0.00325630304843 -0.00612583832708 -804 7.115 -0.00322577719224 -0.00608455848864 -805 7.12 -0.00319545692261 -0.00604360321253 -806 7.125 -0.00316534062405 -0.00600296957848 -807 7.13 -0.00313542669558 -0.00596265469582 -808 7.135 -0.00310571355061 -0.00592265570314 -809 7.14 -0.00307619961678 -0.005882969768 -810 7.145 -0.00304688333584 -0.00584359408654 -811 7.15 -0.00301776316346 -0.00580452588324 -812 7.155 -0.00298883756913 -0.00576576241051 -813 7.16 -0.002960105036 -0.00572730094846 -814 7.165 -0.00293156406078 -0.00568913880453 -815 7.17 -0.00290321315354 -0.00565127331323 -816 7.175 -0.00287505083762 -0.0056137018358 -817 7.18 -0.00284707564951 -0.00557642175992 -818 7.185 -0.00281928613867 -0.00553943049944 -819 7.19 -0.00279168086743 -0.00550272549407 -820 7.195 -0.00276425841086 -0.00546630420907 -821 7.2 -0.00273701735665 -0.00543016413502 -822 7.205 -0.00270995630497 -0.00539430278748 -823 7.21 -0.00268307386833 -0.00535871770676 -824 7.215 -0.00265636867152 -0.00532340645761 -825 7.22 -0.00262983935139 -0.00528836662899 -826 7.225 -0.00260348455684 -0.00525359583375 -827 7.23 -0.00257730294861 -0.00521909170842 -828 7.235 -0.00255129319921 -0.00518485191292 -829 7.24 -0.00252545399279 -0.00515087413029 -830 7.245 -0.00249978402504 -0.00511715606646 -831 7.25 -0.00247428200305 -0.00508369545 -832 7.255 -0.00244894664521 -0.00505049003185 -833 7.26 -0.00242377668111 -0.0050175375851 -834 7.265 -0.00239877085142 -0.00498483590472 -835 7.27 -0.00237392790776 -0.00495238280735 -836 7.275 -0.00234924661264 -0.00492017613103 -837 7.28 -0.00232472573932 -0.004888213735 -838 7.285 -0.00230036407169 -0.00485649349945 -839 7.29 -0.00227616040422 -0.00482501332528 -840 7.295 -0.0022521135418 -0.00479377113392 -841 7.3 -0.00222822229968 -0.00476276486705 -842 7.305 -0.00220448550332 -0.00473199248642 -843 7.31 -0.00218090198837 -0.00470145197362 -844 7.315 -0.00215747060047 -0.00467114132986 -845 7.32 -0.00213419019525 -0.00464105857576 -846 7.325 -0.00211105963817 -0.00461120175114 -847 7.33 -0.00208807780443 -0.00458156891484 -848 7.335 -0.00206524357891 -0.00455215814447 -849 7.34 -0.00204255585605 -0.00452296753622 -850 7.345 -0.00202001353975 -0.00449399520468 -851 7.35 -0.00199761554332 -0.00446523928264 -852 7.355 -0.00197536078933 -0.00443669792087 -853 7.36 -0.00195324820956 -0.00440836928794 -854 7.365 -0.00193127674492 -0.00438025157005 -855 7.37 -0.00190944534533 -0.00435234297081 -856 7.375 -0.00188775296965 -0.00432464171107 -857 7.38 -0.00186619858559 -0.00429714602873 -858 7.385 -0.00184478116965 -0.00426985417856 -859 7.39 -0.00182349970697 -0.00424276443203 -860 7.395 -0.00180235319134 -0.00421587507713 -861 7.4 -0.00178134062504 -0.00418918441815 -862 7.405 -0.0017604610188 -0.0041626907756 -863 7.41 -0.0017397133917 -0.00413639248593 -864 7.415 -0.0017190967711 -0.00411028790146 -865 7.42 -0.00169861019256 -0.00408437539014 -866 7.425 -0.00167825269977 -0.00405865333542 -867 7.43 -0.00165802334445 -0.00403312013606 -868 7.435 -0.00163792118629 -0.00400777420601 -869 7.44 -0.00161794529289 -0.00398261397421 -870 7.445 -0.00159809473965 -0.00395763788446 -871 7.45 -0.00157836860971 -0.00393284439525 -872 7.455 -0.00155876599391 -0.00390823197958 -873 7.46 -0.00153928599065 -0.00388379912488 -874 7.465 -0.00151992770589 -0.00385954433278 -875 7.47 -0.00150069025303 -0.00383546611901 -876 7.475 -0.00148157275285 -0.00381156301323 -877 7.48 -0.00146257433348 -0.0037878335589 -878 7.485 -0.00144369413025 -0.00376427631313 -879 7.49 -0.00142493128571 -0.00374088984652 -880 7.495 -0.00140628494952 -0.00371767274304 -881 7.5 -0.00138775427835 -0.00369462359991 -882 7.505 -0.0013693384359 -0.00367174102741 -883 7.51 -0.00135103659275 -0.00364902364878 -884 7.515 -0.00133284792636 -0.00362647010008 -885 7.52 -0.00131477162096 -0.00360407903007 -886 7.525 -0.0012968068675 -0.00358184910005 -887 7.53 -0.0012789528636 -0.00355977898374 -888 7.535 -0.00126120881349 -0.00353786736716 -889 7.54 -0.00124357392793 -0.00351611294851 -890 7.545 -0.00122604742416 -0.00349451443802 -891 7.55 -0.00120862852584 -0.00347307055786 -892 7.555 -0.00119131646298 -0.00345178004197 -893 7.56 -0.0011741104719 -0.00343064163599 -894 7.565 -0.00115700979517 -0.0034096540971 -895 7.57 -0.00114001368154 -0.00338881619393 -896 7.575 -0.00112312138587 -0.00336812670643 -897 7.58 -0.00110633216913 -0.00334758442575 -898 7.585 -0.00108964529827 -0.00332718815413 -899 7.59 -0.00107306004622 -0.00330693670479 -900 7.595 -0.00105657569181 -0.00328682890181 -901 7.6 -0.00104019151973 -0.00326686358005 -902 7.605 -0.00102390682047 -0.00324703958498 -903 7.61 -0.00100772089024 -0.00322735577263 -904 7.615 -0.000991633030992 -0.00320781100945 -905 7.62 -0.000975642550274 -0.00318840417222 -906 7.625 -0.000959748761248 -0.00316913414793 -907 7.63 -0.000943950982612 -0.00314999983371 -908 7.635 -0.00092824853855 -0.00313100013668 -909 7.64 -0.000912640758688 -0.00311213397388 -910 7.645 -0.000897126978043 -0.00309340027216 -911 7.65 -0.000881706536971 -0.0030747979681 -912 7.655 -0.000866378781123 -0.00305632600787 -913 7.66 -0.000851143061394 -0.00303798334719 -914 7.665 -0.000835998733877 -0.00301976895117 -915 7.67 -0.000820945159817 -0.00300168179428 -916 7.675 -0.000805981705564 -0.0029837208602 -917 7.68 -0.000791107742523 -0.00296588514177 -918 7.685 -0.000776322647117 -0.00294817364088 -919 7.69 -0.000761625800734 -0.00293058536838 -920 7.695 -0.000747016589687 -0.00291311934398 -921 7.7 -0.000732494405167 -0.00289577459618 -922 7.705 -0.000718058643203 -0.00287855016219 -923 7.71 -0.000703708704613 -0.0028614450878 -924 7.715 -0.000689443994968 -0.00284445842736 -925 7.72 -0.000675263924546 -0.00282758924361 -926 7.725 -0.000661167908286 -0.0028108366077 -927 7.73 -0.000647155365757 -0.002794199599 -928 7.735 -0.000633225721105 -0.00277767730511 -929 7.74 -0.000619378403022 -0.00276126882172 -930 7.745 -0.000605612844698 -0.00274497325255 -931 7.75 -0.000591928483787 -0.00272878970927 -932 7.755 -0.000578324762364 -0.00271271731143 -933 7.76 -0.000564801126885 -0.00269675518635 -934 7.765 -0.000551357028154 -0.00268090246909 -935 7.77 -0.000537991921277 -0.00266515830234 -936 7.775 -0.00052470526563 -0.00264952183636 -937 7.78 -0.000511496524817 -0.00263399222891 -938 7.785 -0.000498365166635 -0.00261856864514 -939 7.79 -0.000485310663039 -0.00260325025757 -940 7.795 -0.0004723324901 -0.00258803624599 -941 7.8 -0.000459430127974 -0.00257292579737 -942 7.805 -0.000446603060865 -0.00255791810586 -943 7.81 -0.000433850776986 -0.00254301237261 -944 7.815 -0.000421172768528 -0.00252820780582 -945 7.82 -0.000408568531625 -0.00251350362058 -946 7.825 -0.000396037566317 -0.00249889903884 -947 7.83 -0.000383579376517 -0.00248439328937 -948 7.835 -0.000371193469977 -0.00246998560763 -949 7.84 -0.000358879358258 -0.00245567523575 -950 7.845 -0.000346636556689 -0.00244146142247 -951 7.85 -0.000334464584344 -0.00242734342306 -952 7.855 -0.000322362964 -0.00241332049923 -953 7.86 -0.000310331222112 -0.00239939191913 -954 7.865 -0.000298368888779 -0.00238555695723 -955 7.87 -0.000286475497709 -0.00237181489431 -956 7.875 -0.000274650586192 -0.00235816501734 -957 7.88 -0.00026289369507 -0.00234460661948 -958 7.885 -0.000251204368701 -0.00233113899997 -959 7.89 -0.000239582154932 -0.00231776146411 -960 7.895 -0.000228026605069 -0.00230447332318 -961 7.9 -0.000216537273846 -0.0022912738944 -962 7.905 -0.000205113719399 -0.00227816250086 -963 7.91 -0.000193755503231 -0.00226513847144 -964 7.915 -0.000182462190187 -0.00225220114081 -965 7.92 -0.000171233348425 -0.00223934984935 -966 7.925 -0.000160068549386 -0.00222658394306 -967 7.93 -0.000148967367767 -0.00221390277357 -968 7.935 -0.000137929381494 -0.00220130569803 -969 7.94 -0.000126954171692 -0.00218879207909 -970 7.945 -0.000116041322662 -0.00217636128485 -971 7.95 -0.000105190421847 -0.00216401268878 -972 7.955 -9.44010598127e-05 -0.00215174566969 -973 7.96 -8.36728302154e-05 -0.0021395596117 -974 7.965 -7.30053297786e-05 -0.00212745390412 -975 7.97 -6.23981582662e-05 -0.00211542794149 -976 7.975 -5.18509184563e-05 -0.00210348112347 -977 7.98 -4.13632161162e-05 -0.0020916128548 -978 7.985 -3.09346599767e-05 -0.00207982254527 -979 7.99 -2.05648617073e-05 -0.00206810960966 -980 7.995 -1.0253435891e-05 -0.00205647346771 -981 8.0 0.0 0.0 diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat deleted file mode 100644 index 82eaa7e158..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat +++ /dev/null @@ -1,989 +0,0 @@ -# Interaction between a chaperone wall and hydrophilic ("L", "N") beads (h=0.0) -# Generated using: -# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.00 3.1 8.0 981 True - -CH_H0 -N 981 R 3.1 8.0 - -1 3.1 24322007640.7 2.44004657299e+12 -2 3.105 14907558394.3 1.42456861215e+12 -3 3.11 9347035105.18 8.52735941633e+11 -4 3.115 5983077933.86 5.22188377701e+11 -5 3.12 3902959636.31 3.26497584961e+11 -6 3.125 2590663239.27 2.08082071378e+11 -7 3.13 1747363476.38 1.34970838198e+11 -8 3.135 1196150660.14 88985299862.7 -9 3.14 830139558.184 59560058382.9 -10 3.145 583526310.01 40428734750.9 -11 3.15 415085889.414 27804165925.8 -12 3.155 298569038.21 19357152203.7 -13 3.16 217007230.904 13631625105.8 -14 3.165 159275126.218 9703361847.17 -15 3.17 117981153.625 6977285889.84 -16 3.175 88152959.6539 5065076691.93 -17 3.18 66406248.0614 3710118471.36 -18 3.185 50412054.1061 2740803858.1 -19 3.19 38550891.1571 2041079190.29 -20 3.195 29685484.2812 1531623758.63 -21 3.2 23009711.8183 1157676125.86 -22 3.205 17947107.7408 881068391.885 -23 3.21 14081960.9175 674956471.214 -24 3.215 11112084.5698 520297467.685 -25 3.22 8816139.11379 403471527.483 -26 3.225 7030823.80219 314661158.279 -27 3.23 5634822.39381 246736805.049 -28 3.235 4537411.91017 194483958.161 -29 3.24 3670317.94503 154062728.557 -30 3.245 2981848.4679 122627006.268 -31 3.25 2432639.00923 98054064.6797 -32 3.255 1992545.82032 78751201.0309 -33 3.26 1638362.63452 63516512.707 -34 3.265 1352132.30623 51437989.9558 -35 3.27 1119890.91156 41819915.4536 -36 3.275 930728.197936 34128853.5593 -37 3.28 776080.832192 27953782.5881 -38 3.285 649197.950984 22976500.4202 -39 3.29 544734.946388 18949536.6006 -40 3.295 458443.200409 15679580.461 -41 3.3 386931.981432 13014984.83 -42 3.305 327484.882814 10836296.983 -43 3.31 277917.684205 9049049.63384 -44 3.315 236467.817902 7578247.52911 -45 3.32 201708.057716 6364132.2427 -46 3.325 172478.852825 5358914.96458 -47 3.33 147835.073691 4524245.63494 -48 3.335 127003.943407 3829244.63171 -49 3.34 109351.684422 3248966.03768 -50 3.345 94356.982001 2763193.35086 -51 3.35 81589.7991199 2355492.28163 -52 3.355 70694.4075656 2012463.12085 -53 3.36 61375.7524283 1723148.60489 -54 3.365 53388.4609277 1478563.37272 -55 3.37 46527.9558627 1271318.83571 -56 3.375 40623.2494805 1095323.17118 -57 3.38 35531.0832305 945540.660872 -58 3.385 31131.1487289 817798.059995 -59 3.39 27322.1798598 708628.354433 -60 3.395 24018.7487675 615144.330958 -61 3.4 21148.6321858 534935.990585 -62 3.405 18650.6411473 465987.08561 -63 3.41 16472.8281676 406607.038172 -64 3.415 14571.00272 355375.264352 -65 3.42 12907.4991276 311095.530355 -66 3.425 11450.1516342 272758.442538 -67 3.43 10171.439929 239510.549012 -68 3.435 9047.7752383 210628.82877 -69 3.44 8058.90260095 185499.581541 -70 3.445 7187.39938846 163600.920836 -71 3.45 6418.25372556 144488.223969 -72 3.455 5738.50938334 127782.014261 -73 3.46 5136.9660889 113157.848128 -74 3.465 4603.92612777 100337.85845 -75 3.47 4130.97969454 89083.6690543 -76 3.475 3710.8227393 79190.4466465 -77 3.48 3337.10211855 70481.8981958 -78 3.485 3004.28373073 62806.0557792 -79 3.49 2707.54003568 56031.718535 -80 3.495 2442.65394998 50045.4440029 -81 3.5 2205.93660145 44748.9996316 -82 3.505 1994.15683268 40057.2004294 -83 3.51 1804.48068152 35896.0712099 -84 3.515 1634.41934741 32201.2821773 -85 3.52 1481.78438725 28916.8150767 -86 3.525 1344.64907977 25993.8241582 -87 3.53 1221.31506159 23389.6620133 -88 3.535 1110.28347503 21067.0451721 -89 3.54 1010.22998333 18993.3383579 -90 3.545 919.9831055 17139.9396418 -91 3.55 838.505404885 15481.7515237 -92 3.555 764.877134293 13996.7253013 -93 3.56 698.281998657 12665.4680354 -94 3.565 637.994745566 11470.9030593 -95 3.57 583.370335637 10397.9763514 -96 3.575 533.834480178 9433.40224818 -97 3.58 488.875363677 8565.44294671 -98 3.585 448.036394307 7783.71706925 -99 3.59 410.909847488 7079.03325566 -100 3.595 377.131286207 6443.24533767 -101 3.6 346.374657747 5869.126147 -102 3.605 318.34798013 5350.25743201 -103 3.61 292.789543287 4880.93371692 -104 3.615 269.464560006 4456.07824337 -105 3.62 248.162210353 4071.16939457 -106 3.625 228.693030668 3722.17622503 -107 3.63 210.886604667 3405.5019084 -108 3.635 194.589519671 3117.93407879 -109 3.64 179.663555764 2856.60118023 -110 3.645 165.984079802 2618.93405823 -111 3.65 153.438619766 2402.63212994 -112 3.655 141.925598023 2205.6335579 -113 3.66 131.353204775 2026.08892777 -114 3.665 121.638395266 1862.33799643 -115 3.67 112.705996374 1712.88913275 -116 3.675 104.487909965 1576.40112248 -117 3.68 96.9224019089 1451.66705065 -118 3.685 89.9534670245 1337.6000114 -119 3.69 83.5302613658 1233.22042683 -120 3.695 77.6065942935 1137.6447839 -121 3.7 72.1404736708 1050.07562216 -122 3.705 67.0936983024 969.792625804 -123 3.71 62.431492423 896.144691745 -124 3.715 58.1221776441 828.54286083 -125 3.72 54.1368782948 766.454013201 -126 3.725 50.4492565603 709.395240693 -127 3.73 47.0352742263 656.928819585 -128 3.735 43.8729782026 608.65771617 -129 3.74 40.9423073113 564.221565572 -130 3.745 38.2249181088 523.293071279 -131 3.75 35.7040277571 485.57477893 -132 3.755 33.3642721761 450.796183363 -133 3.76 31.1915779041 418.711132572 -134 3.765 29.1730462649 389.095496464 -135 3.77 27.296848588 361.745071901 -136 3.775 25.5521313672 336.473698771 -137 3.78 23.9289303577 313.111564661 -138 3.785 22.4180927206 291.503678217 -139 3.79 21.0112064166 271.508493474 -140 3.795 19.7005361332 252.996669413 -141 3.8 18.4789651059 235.849950713 -142 3.805 17.3399422592 219.960157211 -143 3.81 16.2774341511 205.228270919 -144 3.815 15.2858812611 191.563610676 -145 3.82 14.3601582029 178.88308554 -146 3.825 13.4955374911 167.110519006 -147 3.83 12.6876565243 156.176036954 -148 3.835 11.9324874825 146.015512988 -149 3.84 11.2263098661 136.570065484 -150 3.845 10.5656854316 127.785601256 -151 3.85 9.94743530166 119.612401285 -152 3.855 9.36861904981 112.004744426 -153 3.86 8.82651557999 104.920565393 -154 3.865 8.31860563683 98.3211437563 -155 3.87 7.84255579999 92.1708209642 -156 3.875 7.39620382887 86.4367427306 -157 3.88 6.97754523696 81.0886243871 -158 3.885 6.58472098661 76.0985370389 -159 3.89 6.21600620515 71.4407125773 -160 3.895 5.86979983242 67.0913657925 -161 3.9 5.54461511838 63.0285320059 -162 3.905 5.23907089671 59.2319187891 -163 3.91 4.95188356739 55.6827704829 -164 3.915 4.68185972707 52.3637443466 -165 3.92 4.42788939186 49.2587972858 -166 3.925 4.18893976204 46.353082203 -167 3.93 3.96404948281 43.6328531095 -168 3.935 3.75232335915 41.0853782151 -169 3.94 3.55292748687 38.6988602882 -170 3.945 3.36508476491 36.4623636443 -171 3.95 3.18807075749 34.3657471793 -172 3.955 3.021209877 32.3996029206 -173 3.96 2.86387186138 30.5551996145 -174 3.965 2.71546852189 28.8244309147 -175 3.97 2.57545073925 27.1997677761 -176 3.975 2.44330568809 25.6742146917 -177 3.98 2.31855427126 24.2412694474 -178 3.985 2.20074874724 22.8948860937 -179 3.99 2.08947053515 21.6294408646 -180 3.995 1.98432818342 20.4397007945 -181 4.0 1.88495548901 19.3207948084 -182 4.005 1.79100975549 18.2681870794 -183 4.01 1.70217017901 17.2776524655 -184 4.015 1.61813635232 16.3452538542 -185 4.02 1.53862687753 15.467321259 -186 4.025 1.4633780794 14.6404325234 -187 4.03 1.3921428113 13.8613955037 -188 4.035 1.32468934683 13.1272316094 -189 4.04 1.26080035064 12.435160592 -190 4.045 1.20027192224 11.7825864834 -191 4.05 1.14291270762 11.1670845906 -192 4.055 1.08854307328 10.5863894642 -193 4.06 1.03699433825 10.0383837622 -194 4.065 0.988108059646 9.5210879405 -195 4.07 0.941735367837 9.03265070365 -196 4.075 0.897736347632 8.57134015767 -197 4.08 0.855979462015 8.13553560989 -198 4.085 0.816341015387 7.72371996598 -199 4.09 0.778704653425 7.33447267828 -200 4.095 0.74296089691 6.96646320305 -201 4.1 0.709006707075 6.61844492796 -202 4.105 0.676745080218 6.28924953404 -203 4.11 0.646084669489 5.97778175928 -204 4.115 0.616939431912 5.68301453361 -205 4.12 0.589228298872 5.40398445752 -206 4.125 0.562874868393 5.13978759855 -207 4.13 0.537807117698 4.88957558211 -208 4.135 0.513957134618 4.65255195486 -209 4.14 0.491260866548 4.42796880052 -210 4.145 0.469657885731 4.21512358966 -211 4.15 0.449091169745 4.01335624628 -212 4.155 0.429506896145 3.82204641559 -213 4.16 0.410854250299 3.64061091811 -214 4.165 0.393085245513 3.46850137704 -215 4.17 0.376154554607 3.30520200609 -216 4.175 0.360019352187 3.15022754657 -217 4.18 0.34463916687 3.00312134286 -218 4.185 0.329975742808 2.86345354671 -219 4.19 0.315992909894 2.730819441 -220 4.195 0.30265646206 2.60483787474 -221 4.2 0.289934043143 2.48514980144 -222 4.205 0.277795039817 2.37141691363 -223 4.21 0.26621048112 2.26332036686 -224 4.215 0.255152944156 2.160559587 -225 4.22 0.244596465565 2.06285115501 -226 4.225 0.234516458378 1.96992776403 -227 4.23 0.22488963393 1.88153724361 -228 4.235 0.215693928479 1.79744164671 -229 4.24 0.206908434252 1.71741639508 -230 4.245 0.198513334625 1.64124947915 -231 4.25 0.190489843169 1.56874070868 -232 4.255 0.182820146331 1.49970101084 -233 4.26 0.175487349508 1.43395177247 -234 4.265 0.168475426305 1.3713242237 -235 4.27 0.16176917078 1.31165886002 -236 4.275 0.155354152487 1.2548049004 -237 4.28 0.149216674142 1.20061977901 -238 4.285 0.143343731751 1.1489686684 -239 4.29 0.137722977049 1.09972403198 -240 4.295 0.13234268211 1.05276520399 -241 4.3 0.127191705983 1.00797799517 -242 4.305 0.122259463251 0.965254322417 -243 4.31 0.117535894375 0.924491860866 -244 4.315 0.113011437731 0.885593717092 -245 4.32 0.108677003225 0.848468121932 -246 4.325 0.104523947407 0.813028141752 -247 4.33 0.100544049971 0.779191406981 -248 4.335 0.0967294915884 0.746879856814 -249 4.34 0.0930728329625 0.716019499063 -250 4.345 0.0895669950612 0.686540184216 -251 4.35 0.0862052404384 0.658375392808 -252 4.355 0.08298115559 0.63146203527 -253 4.36 0.0798886342796 0.605740263498 -254 4.365 0.0769218617798 0.5811532934 -255 4.37 0.0740752999737 0.557647237752 -256 4.375 0.0713436732684 0.535170948731 -257 4.38 0.0687219552728 0.513675869532 -258 4.385 0.0662053561949 0.493115894506 -259 4.39 0.0637893109199 0.473447237321 -260 4.395 0.0614694677263 0.45462830664 -261 4.4 0.0592416776079 0.436619588871 -262 4.405 0.0571019841636 0.419383537567 -263 4.41 0.0550466140255 0.402884469071 -264 4.415 0.0530719677933 0.387088464035 -265 4.42 0.0511746114473 0.371963274467 -266 4.425 0.0493512682135 0.357478235973 -267 4.43 0.0475988108542 0.343604184887 -268 4.435 0.0459142543625 0.33031338001 -269 4.44 0.0442947490359 0.317579428671 -270 4.445 0.0427375739105 0.305377216875 -271 4.45 0.041240130534 0.293682843283 -272 4.455 0.0397999370598 0.282473556818 -273 4.46 0.0384146226445 0.271727697674 -274 4.465 0.0370819221326 0.261424641529 -275 4.47 0.035799671012 0.251544746799 -276 4.475 0.034565800626 0.242069304731 -277 4.48 0.0333783336288 0.232980492193 -278 4.485 0.0322353796696 0.224261326994 -279 4.49 0.0311351312947 0.215895625604 -280 4.495 0.0300758600554 0.207867963122 -281 4.5 0.0290559128103 0.200163635378 -282 4.505 0.0280737082121 0.192768623045 -283 4.51 0.0271277333693 0.185669557645 -284 4.515 0.0262165406731 0.178853689349 -285 4.52 0.0253387447812 0.172308856461 -286 4.525 0.0244930197498 0.166023456513 -287 4.53 0.023678096307 0.159986418851 -288 4.535 0.0228927592589 0.154187178661 -289 4.54 0.0221358450227 0.148615652333 -290 4.545 0.0214062392796 0.143262214105 -291 4.55 0.0207028747413 0.138117673905 -292 4.555 0.0200247290247 0.133173256332 -293 4.56 0.0193708226289 0.128420580717 -294 4.565 0.018740217009 0.123851642198 -295 4.57 0.0181320127424 0.119458793758 -296 4.575 0.017545347783 0.115234729179 -297 4.58 0.0169793957974 0.111172466848 -298 4.585 0.0164333645811 0.107265334394 -299 4.59 0.0159064945488 0.103506954082 -300 4.595 0.0153980572965 0.0998912289493 -301 4.6 0.0149073542304 0.0964123296321 -302 4.605 0.0144337152611 0.0930646818445 -303 4.61 0.0139764975575 0.0898429544837 -304 4.615 0.0135350843599 0.086742048322 -305 4.62 0.0131088838475 0.0837570852568 -306 4.625 0.0126973280587 0.0808833980908 -307 4.63 0.0122998718608 0.0781165208124 -308 4.635 0.0119159919677 0.0754521793521 -309 4.64 0.0115451860021 0.07288628279 -310 4.645 0.0111869716011 0.0704149149899 -311 4.65 0.010840885562 0.0680343266405 -312 4.655 0.0105064830275 0.0657409276799 -313 4.66 0.0101833367076 0.063531280086 -314 4.665 0.0098710361368 0.0614020910133 -315 4.67 0.00956918696433 0.0593502062585 -316 4.675 0.00927741027701 0.0573726040383 -317 4.68 0.00899534195191 0.0554663890638 -318 4.685 0.00872263203811 0.0536287868959 -319 4.69 0.00845894416602 0.0518571385691 -320 4.695 0.0082039549829 0.0501488954678 -321 4.7 0.00795735361347 0.0485016144454 -322 4.705 0.00771884114422 0.0469129531714 -323 4.71 0.00748813013054 0.045380665697 -324 4.715 0.00726494412547 0.0439025982277 -325 4.72 0.00704901722906 0.0424766850927 -326 4.725 0.00684009365745 0.0411009449015 -327 4.73 0.00663792733071 0.0397734768782 -328 4.735 0.00644228147858 0.0384924573653 -329 4.74 0.00625292826325 0.0372561364888 -330 4.745 0.00606964841851 0.0360628349754 -331 4.75 0.00589223090433 0.0349109411165 -332 4.755 0.00572047257643 0.0337989078704 -333 4.76 0.0055541778698 0.0327252500962 -334 4.765 0.00539315849596 0.0316885419138 -335 4.77 0.00523723315293 0.0306874141829 -336 4.775 0.00508622724762 0.0297205520964 -337 4.78 0.00493997262995 0.0287866928817 -338 4.785 0.00479830733822 0.0278846236056 -339 4.79 0.00466107535518 0.0270131790775 -340 4.795 0.00452812637438 0.0261712398457 -341 4.8 0.00439931557628 0.0253577302837 -342 4.805 0.00427450341372 0.0245716167613 -343 4.81 0.00415355540638 0.0238119058963 -344 4.815 0.00403634194372 0.0230776428841 -345 4.82 0.00392273809612 0.0223679099007 -346 4.825 0.00381262343384 0.0216818245753 -347 4.83 0.00370588185338 0.021018538531 -348 4.835 0.00360240141109 0.0203772359884 -349 4.84 0.00350207416352 0.0197571324301 -350 4.845 0.0034047960143 0.019157473324 -351 4.85 0.00331046656734 0.0185775329012 -352 4.855 0.00321898898591 0.0180166129873 -353 4.86 0.00313026985753 0.0174740418837 -354 4.865 0.00304421906424 0.0169491732974 -355 4.87 0.00296074965818 0.0164413853165 -356 4.875 0.00287977774216 0.0159500794299 -357 4.88 0.002801222355 0.0154746795881 -358 4.885 0.0027250053615 0.0150146313053 -359 4.89 0.00265105134676 0.0145694007979 -360 4.895 0.0025792875148 0.0141384741613 -361 4.9 0.00250964359108 0.0137213565802 -362 4.905 0.00244205172902 0.0133175715727 -363 4.91 0.00237644642012 0.0129266602662 -364 4.915 0.00231276440768 0.0125481807036 -365 4.92 0.00225094460389 0.0121817071786 -366 4.925 0.00219092801016 0.0118268295982 -367 4.93 0.00213265764061 0.011483152873 -368 4.935 0.00207607844856 0.011150296331 -369 4.94 0.00202113725576 0.0108278931578 -370 4.945 0.00196778268457 0.0105155898576 -371 4.95 0.00191596509257 0.0102130457388 -372 4.955 0.00186563650984 0.00991993241864 -373 4.96 0.0018167505786 0.00963593334953 -374 4.965 0.00176926249515 0.0093607433642 -375 4.97 0.0017231289541 0.00909406823946 -376 4.975 0.00167830809471 0.00883562427782 -377 4.98 0.00163475944922 0.00858513790595 -378 4.985 0.00159244389324 0.00834234528958 -379 4.99 0.001551323598 0.00810699196376 -380 4.995 0.00151136198435 0.00787883247819 -381 5.0 0.00147252367858 0.00765763005674 -382 5.005 0.00143477446984 0.00744315627058 -383 5.01 0.00139808126924 0.00723519072448 -384 5.015 0.00136241207038 0.00703352075553 -385 5.02 0.00132773591148 0.00683794114397 -386 5.025 0.00129402283882 0.00664825383541 -387 5.03 0.00126124387159 0.00646426767408 -388 5.035 0.00122937096804 0.00628579814667 -389 5.04 0.00119837699293 0.00611266713619 -390 5.045 0.00116823568608 0.00594470268561 -391 5.05 0.00113892163217 0.00578173877069 -392 5.055 0.00111041023163 0.00562361508175 -393 5.06 0.00108267767261 0.00547017681395 -394 5.065 0.00105570090391 0.00532127446577 -395 5.07 0.00102945760901 0.00517676364527 -396 5.075 0.00100392618096 0.00503650488393 -397 5.08 0.000979085698203 0.00490036345763 -398 5.085 0.000954915901321 0.00476820921459 -399 5.09 0.000931397170562 0.00463991640989 -400 5.095 0.000908510504214 0.00451536354643 -401 5.1 0.000886237497752 0.00439443322187 -402 5.105 0.000864560323733 0.00427701198153 -403 5.11 0.000843461712415 0.00416299017686 -404 5.115 0.000822924933066 0.00405226182927 -405 5.12 0.000802933775949 0.00394472449918 -406 5.125 0.000783472534939 0.00384027916001 -407 5.13 0.000764525990765 0.00373883007694 -408 5.135 0.000746079394846 0.00364028469024 -409 5.14 0.000728118453695 0.003544553503 -410 5.145 0.000710629313879 0.00345154997304 -411 5.15 0.000693598547507 0.00336119040893 -412 5.155 0.000677013138229 0.00327339386985 -413 5.16 0.00066086046772 0.00318808206921 -414 5.165 0.000645128302652 0.00310517928183 -415 5.17 0.000629804782101 0.00302461225459 -416 5.175 0.000614878405412 0.00294631012039 -417 5.18 0.000600338020472 0.00287020431528 -418 5.185 0.000586172812398 0.00279622849864 -419 5.19 0.00057237229261 0.00272431847632 -420 5.195 0.000558926288291 0.00265441212659 -421 5.2 0.000545824932198 0.00258644932878 -422 5.205 0.000533058652834 0.00252037189458 -423 5.21 0.00052061816495 0.0024561235018 -424 5.215 0.000508494460377 0.00239364963056 -425 5.22 0.000496678799167 0.00233289750178 -426 5.225 0.000485162701041 0.00227381601795 -427 5.23 0.000473937937122 0.00221635570597 -428 5.235 0.000462996521952 0.0021604686621 -429 5.24 0.000452330705781 0.00210610849886 -430 5.245 0.000441932967112 0.00205323029391 -431 5.25 0.000431796005499 0.00200179054064 -432 5.255 0.00042191273459 0.00195174710063 -433 5.26 0.000412276275402 0.00190305915777 -434 5.265 0.000402879949816 0.00185568717402 -435 5.27 0.0003937172743 0.00180959284671 -436 5.275 0.000384781953833 0.00176473906743 -437 5.28 0.000376067876031 0.00172108988228 -438 5.285 0.000367569105476 0.00167861045357 -439 5.29 0.000359279878223 0.00163726702293 -440 5.295 0.000351194596497 0.00159702687556 -441 5.3 0.000343307823559 0.00155785830593 -442 5.305 0.000335614278743 0.00151973058449 -443 5.31 0.00032810883266 0.0014826139257 -444 5.315 0.000320786502552 0.00144647945708 -445 5.32 0.000313642447802 0.00141129918936 -446 5.325 0.000306671965594 0.00137704598769 -447 5.33 0.000299870486707 0.00134369354382 -448 5.335 0.00029323357145 0.00131121634922 -449 5.34 0.000286756905732 0.00127958966922 -450 5.345 0.00028043629725 0.00124878951793 -451 5.35 0.000274267671812 0.00121879263406 -452 5.355 0.000268247069768 0.00118957645764 -453 5.36 0.000262370642562 0.00116111910739 -454 5.365 0.000256634649393 0.00113339935902 -455 5.37 0.000251035453984 0.00110639662416 -456 5.375 0.00024556952145 0.00108009093005 -457 5.38 0.000240233415275 0.0010544628999 -458 5.385 0.000235023794375 0.00102949373396 -459 5.39 0.000229937410261 0.00100516519115 -460 5.395 0.000224971104288 0.000981459571414 -461 5.4 0.000220121804997 0.000958359698545 -462 5.405 0.000215386525533 0.000935848903702 -463 5.41 0.000210762361152 0.000913911009406 -464 5.415 0.000206246486799 0.000892530314103 -465 5.42 0.000201836154771 0.000871691577231 -466 5.425 0.000197528692444 0.000851380004787 -467 5.43 0.000193321500075 0.000831581235376 -468 5.435 0.000189212048678 0.000812281326721 -469 5.44 0.000185197877955 0.000793466742621 -470 5.445 0.000181276594303 0.000775124340337 -471 5.45 0.000177445868872 0.000757241358398 -472 5.455 0.000173703435692 0.000739805404806 -473 5.46 0.000170047089853 0.000722804445631 -474 5.465 0.000166474685742 0.000706226793976 -475 5.47 0.000162984135336 0.000690061099303 -476 5.475 0.000159573406545 0.000674296337118 -477 5.48 0.000156240521608 0.000658921798975 -478 5.485 0.000152983555536 0.000643927082819 -479 5.49 0.000149800634601 0.000629302083639 -480 5.495 0.000146689934881 0.000615036984418 -481 5.5 0.000143649680835 0.000601122247385 -482 5.505 0.00014067814393 0.000587548605543 -483 5.51 0.000137773641309 0.000574307054471 -484 5.515 0.000134934534497 0.00056138884439 -485 5.52 0.000132159228148 0.000548785472487 -486 5.525 0.000129446168827 0.000536488675478 -487 5.53 0.000126793843833 0.000524490422414 -488 5.535 0.000124200780051 0.000512782907716 -489 5.54 0.000121665542848 0.000501358544429 -490 5.545 0.000119186734991 0.000490209957694 -491 5.55 0.000116762995603 0.000479329978423 -492 5.555 0.000114392999154 0.000468711637179 -493 5.56 0.000112075454472 0.000458348158245 -494 5.565 0.000109809103791 0.000448232953884 -495 5.57 0.000107592721827 0.000438359618774 -496 5.575 0.000105425114878 0.000428721924627 -497 5.58 0.000103305119949 0.000419313814967 -498 5.585 0.000101231603912 0.000410129400077 -499 5.59 9.92034626791e-05 0.000401162952103 -500 5.595 9.72196204062e-05 0.000392408900312 -501 5.6 9.5279028721e-05 0.00038386182649 -502 5.605 9.33806659696e-05 0.000375516460498 -503 5.61 9.1523536488e-05 0.000367367675949 -504 5.615 8.97066698933e-05 0.000359410486029 -505 5.62 8.79291203961e-05 0.000351640039446 -506 5.625 8.61899661332e-05 0.000344051616503 -507 5.63 8.44883085184e-05 0.000336640625287 -508 5.635 8.28232716138e-05 0.000329402597984 -509 5.64 8.11940015174e-05 0.000322333187302 -510 5.645 7.95996657698e-05 0.000315428163002 -511 5.65 7.80394527771e-05 0.000308683408537 -512 5.655 7.65125712508e-05 0.000302094917798 -513 5.66 7.50182496635e-05 0.000295658791947 -514 5.665 7.35557357199e-05 0.000289371236362 -515 5.67 7.21242958438e-05 0.000283228557659 -516 5.675 7.07232146788e-05 0.000277227160816 -517 5.68 6.93517946035e-05 0.000271363546381 -518 5.685 6.80093552604e-05 0.000265634307756 -519 5.69 6.66952330984e-05 0.000260036128578 -520 5.695 6.5408780928e-05 0.000254565780162 -521 5.7 6.41493674892e-05 0.000249220119037 -522 5.705 6.29163770311e-05 0.000243996084541 -523 5.71 6.17092089041e-05 0.000238890696497 -524 5.715 6.05272771628e-05 0.000233901052958 -525 5.72 5.93700101809e-05 0.000229024328015 -526 5.725 5.82368502757e-05 0.000224257769672 -527 5.73 5.7127253344e-05 0.000219598697784 -528 5.735 5.6040688508e-05 0.00021504450206 -529 5.74 5.49766377708e-05 0.000210592640118 -530 5.745 5.39345956813e-05 0.000206240635602 -531 5.75 5.29140690094e-05 0.000201986076352 -532 5.755 5.19145764286e-05 0.000197826612633 -533 5.76 5.09356482089e-05 0.000193759955407 -534 5.765 4.9976825917e-05 0.000189783874667 -535 5.77 4.90376621255e-05 0.000185896197809 -536 5.775 4.811772013e-05 0.000182094808056 -537 5.78 4.72165736735e-05 0.000178377642932 -538 5.785 4.63338066786e-05 0.000174742692774 -539 5.79 4.54690129874e-05 0.00017118799929 -540 5.795 4.46217961078e-05 0.000167711654157 -541 5.8 4.37917689674e-05 0.000164311797666 -542 5.805 4.29785536734e-05 0.000160986617396 -543 5.81 4.21817812796e-05 0.000157734346936 -544 5.815 4.14010915595e-05 0.000154553264637 -545 5.82 4.06361327855e-05 0.0001514416924 -546 5.825 3.98865615139e-05 0.000148397994509 -547 5.83 3.91520423762e-05 0.000145420576481 -548 5.835 3.84322478754e-05 0.000142507883961 -549 5.84 3.77268581883e-05 0.000139658401647 -550 5.845 3.70355609728e-05 0.000136870652241 -551 5.85 3.63580511802e-05 0.000134143195433 -552 5.855 3.56940308733e-05 0.000131474626912 -553 5.86 3.5043209048e-05 0.000128863577412 -554 5.865 3.44053014612e-05 0.000126308711771 -555 5.87 3.37800304622e-05 0.000123808728033 -556 5.875 3.31671248289e-05 0.000121362356562 -557 5.88 3.25663196081e-05 0.000118968359189 -558 5.885 3.1977355961e-05 0.000116625528379 -559 5.89 3.13999810112e-05 0.000114332686424 -560 5.895 3.0833947698e-05 0.000112088684656 -561 5.9 3.02790146332e-05 0.000109892402684 -562 5.905 2.97349459611e-05 0.000107742747652 -563 5.91 2.92015112233e-05 0.000105638653516 -564 5.915 2.86784852258e-05 0.000103579080344 -565 5.92 2.81656479105e-05 0.000101563013635 -566 5.925 2.76627842296e-05 9.95894636504e-05 -567 5.93 2.71696840234e-05 9.76574647761e-05 -568 5.935 2.66861419014e-05 9.57660748914e-05 -569 5.94 2.62119571261e-05 9.39143747606e-05 -570 5.945 2.57469335003e-05 9.21014674399e-05 -571 5.95 2.52908792569e-05 9.03264777011e-05 -572 5.955 2.4843606952e-05 8.85885514709e-05 -573 5.96 2.44049333599e-05 8.68868552854e-05 -574 5.965 2.39746793724e-05 8.522057576e-05 -575 5.97 2.35526698987e-05 8.35889190733e-05 -576 5.975 2.31387337693e-05 8.19911104654e-05 -577 5.98 2.27327036419e-05 8.04263937498e-05 -578 5.985 2.23344159097e-05 7.88940308385e-05 -579 5.99 2.19437106122e-05 7.739330128e-05 -580 5.995 2.15604313477e-05 7.59235018102e-05 -581 6.0 2.1184425189e-05 7.44839459145e-05 -582 6.005 2.08155426005e-05 7.3073963403e-05 -583 6.01 2.04536373574e-05 7.16928999962e-05 -584 6.015 2.00985664675e-05 7.03401169221e-05 -585 6.02 1.97501900945e-05 6.90149905246e-05 -586 6.025 1.94083714834e-05 6.77169118817e-05 -587 6.03 1.90729768878e-05 6.64452864341e-05 -588 6.035 1.87438754988e-05 6.51995336246e-05 -589 6.04 1.84209393761e-05 6.39790865457e-05 -590 6.045 1.81040433805e-05 6.27833915977e-05 -591 6.05 1.77930651083e-05 6.16119081557e-05 -592 6.055 1.74878848271e-05 6.04641082448e-05 -593 6.06 1.71883854134e-05 5.93394762249e-05 -594 6.065 1.68944522917e-05 5.82375084831e-05 -595 6.07 1.66059733752e-05 5.71577131349e-05 -596 6.075 1.63228390077e-05 5.60996097322e-05 -597 6.08 1.60449419074e-05 5.50627289806e-05 -598 6.085 1.57721771114e-05 5.40466124625e-05 -599 6.09 1.55044419226e-05 5.30508123689e-05 -600 6.095 1.52416358567e-05 5.20748912369e-05 -601 6.1 1.49836605915e-05 5.11184216954e-05 -602 6.105 1.47304199168e-05 5.01809862165e-05 -603 6.11 1.44818196863e-05 4.92621768737e-05 -604 6.115 1.42377677693e-05 4.83615951067e-05 -605 6.12 1.39981740054e-05 4.74788514917e-05 -606 6.125 1.37629501588e-05 4.66135655183e-05 -607 6.13 1.35320098744e-05 4.57653653718e-05 -608 6.135 1.33052686347e-05 4.49338877213e-05 -609 6.14 1.30826437185e-05 4.41187775132e-05 -610 6.145 1.28640541593e-05 4.33196877704e-05 -611 6.15 1.26494207056e-05 4.25362793959e-05 -612 6.155 1.24386657825e-05 4.17682209821e-05 -613 6.16 1.22317134528e-05 4.10151886251e-05 -614 6.165 1.20284893808e-05 4.02768657433e-05 -615 6.17 1.18289207957e-05 3.95529429009e-05 -616 6.175 1.16329364562e-05 3.88431176356e-05 -617 6.18 1.14404666165e-05 3.81470942917e-05 -618 6.185 1.12514429921e-05 3.74645838561e-05 -619 6.19 1.10657987276e-05 3.67953037992e-05 -620 6.195 1.08834683642e-05 3.61389779202e-05 -621 6.2 1.07043878085e-05 3.54953361956e-05 -622 6.205 1.05284943023e-05 3.48641146318e-05 -623 6.21 1.03557263924e-05 3.42450551216e-05 -624 6.215 1.01860239019e-05 3.36379053043e-05 -625 6.22 1.00193279015e-05 3.30424184292e-05 -626 6.225 9.8555806818e-06 3.24583532225e-05 -627 6.23 9.69472572662e-06 3.18854737577e-05 -628 6.235 9.53670768611e-06 3.13235493295e-05 -629 6.24 9.38147235122e-06 3.07723543299e-05 -630 6.245 9.22896662842e-06 3.02316681289e-05 -631 6.25 9.07913851515e-06 2.97012749568e-05 -632 6.255 8.93193707577e-06 2.918096379e-05 -633 6.26 8.78731241814e-06 2.86705282402e-05 -634 6.265 8.64521567069e-06 2.81697664451e-05 -635 6.27 8.50559896007e-06 2.76784809632e-05 -636 6.275 8.36841538931e-06 2.71964786701e-05 -637 6.28 8.23361901646e-06 2.6723570658e-05 -638 6.285 8.1011648338e-06 2.62595721375e-05 -639 6.29 7.97100874743e-06 2.58043023419e-05 -640 6.295 7.84310755745e-06 2.53575844336e-05 -641 6.3 7.71741893849e-06 2.49192454134e-05 -642 6.305 7.59390142079e-06 2.44891160312e-05 -643 6.31 7.47251437163e-06 2.40670306997e-05 -644 6.315 7.35321797725e-06 2.36528274098e-05 -645 6.32 7.23597322517e-06 2.32463476478e-05 -646 6.325 7.12074188691e-06 2.28474363155e-05 -647 6.33 7.00748650108e-06 2.24559416513e-05 -648 6.335 6.89617035696e-06 2.2071715154e-05 -649 6.34 6.7867574783e-06 2.16946115076e-05 -650 6.345 6.67921260764e-06 2.1324488509e-05 -651 6.35 6.5735011909e-06 2.09612069965e-05 -652 6.355 6.46958936234e-06 2.06046307805e-05 -653 6.36 6.3674439299e-06 2.02546265761e-05 -654 6.365 6.26703236079e-06 1.99110639364e-05 -655 6.37 6.16832276753e-06 1.95738151888e-05 -656 6.375 6.07128389417e-06 1.92427553714e-05 -657 6.38 5.97588510293e-06 1.89177621723e-05 -658 6.385 5.88209636109e-06 1.85987158689e-05 -659 6.39 5.7898882282e-06 1.828549927e-05 -660 6.395 5.69923184355e-06 1.79779976587e-05 -661 6.4 5.61009891393e-06 1.76760987363e-05 -662 6.405 5.52246170172e-06 1.73796925683e-05 -663 6.41 5.43629301316e-06 1.70886715312e-05 -664 6.415 5.35156618692e-06 1.68029302607e-05 -665 6.42 5.26825508299e-06 1.6522365601e-05 -666 6.425 5.18633407167e-06 1.62468765557e-05 -667 6.43 5.105778023e-06 1.59763642392e-05 -668 6.435 5.02656229621e-06 1.57107318301e-05 -669 6.44 4.94866272963e-06 1.54498845249e-05 -670 6.445 4.87205563062e-06 1.51937294934e-05 -671 6.45 4.79671776585e-06 1.49421758345e-05 -672 6.455 4.72262635178e-06 1.4695134534e-05 -673 6.46 4.64975904529e-06 1.44525184224e-05 -674 6.465 4.57809393461e-06 1.42142421344e-05 -675 6.47 4.50760953034e-06 1.39802220687e-05 -676 6.475 4.43828475677e-06 1.37503763495e-05 -677 6.48 4.37009894334e-06 1.35246247885e-05 -678 6.485 4.30303181628e-06 1.33028888476e-05 -679 6.49 4.23706349046e-06 1.30850916027e-05 -680 6.495 4.17217446142e-06 1.28711577084e-05 -681 6.5 4.10834559754e-06 1.26610133637e-05 -682 6.505 4.04555813243e-06 1.24545862778e-05 -683 6.51 3.98379365744e-06 1.22518056372e-05 -684 6.515 3.92303411434e-06 1.20526020738e-05 -685 6.52 3.86326178824e-06 1.18569076334e-05 -686 6.525 3.8044593005e-06 1.16646557444e-05 -687 6.53 3.74660960198e-06 1.14757811888e-05 -688 6.535 3.68969596629e-06 1.12902200718e-05 -689 6.54 3.63370198326e-06 1.11079097938e-05 -690 6.545 3.57861155257e-06 1.09287890224e-05 -691 6.55 3.52440887742e-06 1.07527976647e-05 -692 6.555 3.47107845843e-06 1.05798768409e-05 -693 6.56 3.41860508767e-06 1.04099688579e-05 -694 6.565 3.36697384274e-06 1.02430171842e-05 -695 6.57 3.31617008104e-06 1.00789664243e-05 -696 6.575 3.26617943417e-06 9.91776229528e-06 -697 6.58 3.21698780242e-06 9.75935160201e-06 -698 6.585 3.16858134936e-06 9.60368221456e-06 -699 6.59 3.12094649663e-06 9.45070304518e-06 -700 6.595 3.07406991872e-06 9.30036402612e-06 -701 6.6 3.02793853796e-06 9.15261608793e-06 -702 6.605 2.98253951958e-06 9.00741113824e-06 -703 6.61 2.93786026687e-06 8.86470204097e-06 -704 6.615 2.89388841646e-06 8.72444259607e-06 -705 6.62 2.85061183368e-06 8.58658751973e-06 -706 6.625 2.80801860801e-06 8.45109242494e-06 -707 6.63 2.76609704869e-06 8.31791380259e-06 -708 6.635 2.72483568033e-06 8.18700900294e-06 -709 6.64 2.68422323868e-06 8.05833621753e-06 -710 6.645 2.64424866648e-06 7.93185446144e-06 -711 6.65 2.60490110936e-06 7.80752355606e-06 -712 6.655 2.56616991186e-06 7.6853041121e-06 -713 6.66 2.52804461354e-06 7.56515751309e-06 -714 6.665 2.49051494513e-06 7.44704589922e-06 -715 6.67 2.45357082481e-06 7.33093215148e-06 -716 6.675 2.41720235453e-06 7.21677987627e-06 -717 6.68 2.38139981644e-06 7.10455339021e-06 -718 6.685 2.34615366934e-06 6.9942177054e-06 -719 6.69 2.31145454526e-06 6.88573851497e-06 -720 6.695 2.27729324613e-06 6.7790821789e-06 -721 6.7 2.2436607404e-06 6.67421571025e-06 -722 6.705 2.21054815986e-06 6.57110676157e-06 -723 6.71 2.17794679649e-06 6.46972361177e-06 -724 6.715 2.14584809929e-06 6.3700351531e-06 -725 6.72 2.11424367135e-06 6.27201087853e-06 -726 6.725 2.08312526676e-06 6.17562086942e-06 -727 6.73 2.05248478781e-06 6.08083578334e-06 -728 6.735 2.02231428205e-06 5.98762684229e-06 -729 6.74 1.99260593955e-06 5.89596582112e-06 -730 6.745 1.96335209014e-06 5.80582503618e-06 -731 6.75 1.93454520075e-06 5.71717733423e-06 -732 6.755 1.90617787275e-06 5.62999608165e-06 -733 6.76 1.87824283942e-06 5.54425515378e-06 -734 6.765 1.85073296341e-06 5.4599289246e-06 -735 6.77 1.82364123426e-06 5.37699225653e-06 -736 6.775 1.79696076603e-06 5.29542049053e-06 -737 6.78 1.77068479486e-06 5.21518943638e-06 -738 6.785 1.74480667672e-06 5.13627536317e-06 -739 6.79 1.71931988509e-06 5.05865498999e-06 -740 6.795 1.69421800875e-06 4.98230547687e-06 -741 6.8 1.66949474959e-06 4.90720441581e-06 -742 6.805 1.6451439205e-06 4.83332982211e-06 -743 6.81 1.62115944323e-06 4.76066012583e-06 -744 6.815 1.59753534637e-06 4.68917416347e-06 -745 6.82 1.57426576334e-06 4.61885116973e-06 -746 6.825 1.55134493038e-06 4.54967076962e-06 -747 6.83 1.52876718466e-06 4.48161297055e-06 -748 6.835 1.50652696239e-06 4.41465815471e-06 -749 6.84 1.48461879691e-06 4.3487870716e-06 -750 6.845 1.46303731695e-06 4.28398083065e-06 -751 6.85 1.44177724478e-06 4.22022089406e-06 -752 6.855 1.42083339451e-06 4.15748906981e-06 -753 6.86 1.40020067034e-06 4.09576750471e-06 -754 6.865 1.37987406492e-06 4.03503867774e-06 -755 6.87 1.35984865768e-06 3.97528539342e-06 -756 6.875 1.34011961322e-06 3.91649077535e-06 -757 6.88 1.32068217977e-06 3.85863825993e-06 -758 6.885 1.30153168756e-06 3.80171159016e-06 -759 6.89 1.2826635474e-06 3.74569480958e-06 -760 6.895 1.26407324911e-06 3.69057225636e-06 -761 6.9 1.2457563601e-06 3.63632855747e-06 -762 6.905 1.22770852394e-06 3.58294862303e-06 -763 6.91 1.20992545896e-06 3.53041764074e-06 -764 6.915 1.19240295686e-06 3.47872107044e-06 -765 6.92 1.17513688137e-06 3.42784463875e-06 -766 6.925 1.15812316694e-06 3.37777433388e-06 -767 6.93 1.14135781743e-06 3.32849640049e-06 -768 6.935 1.12483690484e-06 3.27999733473e-06 -769 6.94 1.10855656808e-06 3.23226387928e-06 -770 6.945 1.09251301173e-06 3.18528301858e-06 -771 6.95 1.07670250488e-06 3.13904197413e-06 -772 6.955 1.06112137989e-06 3.09352819987e-06 -773 6.96 1.0457660313e-06 3.0487293777e-06 -774 6.965 1.03063291469e-06 3.00463341302e-06 -775 6.97 1.01571854555e-06 2.96122843043e-06 -776 6.975 1.0010194982e-06 2.9185027695e-06 -777 6.98 9.86532404745e-07 2.87644498061e-06 -778 6.985 9.72253954022e-07 2.83504382088e-06 -779 6.99 9.58180890566e-07 2.79428825018e-06 -780 6.995 9.44310013618e-07 2.75416742728e-06 -781 7.0 9.30638176135e-07 2.71467070595e-06 -782 7.005 9.17162283824e-07 2.6757876313e-06 -783 7.01 9.03879294199e-07 2.63750793605e-06 -784 7.015 8.90786215647e-07 2.59982153697e-06 -785 7.02 8.77880106517e-07 2.56271853136e-06 -786 7.025 8.6515807423e-07 2.5261891936e-06 -787 7.03 8.52617274397e-07 2.49022397175e-06 -788 7.035 8.40254909964e-07 2.4548134843e-06 -789 7.04 8.28068230364e-07 2.41994851684e-06 -790 7.045 8.16054530689e-07 2.38562001899e-06 -791 7.05 8.04211150882e-07 2.35181910119e-06 -792 7.055 7.92535474938e-07 2.3185370317e-06 -793 7.06 7.81024930121e-07 2.28576523364e-06 -794 7.065 7.696769862e-07 2.25349528197e-06 -795 7.07 7.58489154692e-07 2.22171890072e-06 -796 7.075 7.47458988133e-07 2.19042796013e-06 -797 7.08 7.36584079342e-07 2.15961447389e-06 -798 7.085 7.2586206072e-07 2.12927059646e-06 -799 7.09 7.15290603549e-07 2.09938862041e-06 -800 7.095 7.04867417307e-07 2.06996097384e-06 -801 7.1 6.94590249e-07 2.04098021782e-06 -802 7.105 6.84456882499e-07 2.01243904392e-06 -803 7.11 6.74465137898e-07 1.98433027176e-06 -804 7.115 6.64612870877e-07 1.9566468466e-06 -805 7.12 6.5489797208e-07 1.92938183703e-06 -806 7.125 6.45318366505e-07 1.90252843264e-06 -807 7.13 6.35872012904e-07 1.87607994179e-06 -808 7.135 6.26556903196e-07 1.85002978938e-06 -809 7.14 6.17371061887e-07 1.8243715147e-06 -810 7.145 6.08312545506e-07 1.7990987693e-06 -811 7.15 5.99379442048e-07 1.77420531491e-06 -812 7.155 5.90569870428e-07 1.74968502142e-06 -813 7.16 5.81881979945e-07 1.72553186483e-06 -814 7.165 5.73313949757e-07 1.70173992537e-06 -815 7.17 5.64863988364e-07 1.67830338549e-06 -816 7.175 5.56530333103e-07 1.65521652804e-06 -817 7.18 5.4831124965e-07 1.63247373439e-06 -818 7.185 5.40205031528e-07 1.61006948263e-06 -819 7.19 5.32209999637e-07 1.58799834581e-06 -820 7.195 5.24324501773e-07 1.56625499017e-06 -821 7.2 5.16546912175e-07 1.54483417343e-06 -822 7.205 5.08875631066e-07 1.52373074317e-06 -823 7.21 5.01309084211e-07 1.50293963511e-06 -824 7.215 4.93845722479e-07 1.48245587157e-06 -825 7.22 4.86484021414e-07 1.46227455985e-06 -826 7.225 4.79222480814e-07 1.44239089069e-06 -827 7.23 4.72059624319e-07 1.42280013677e-06 -828 7.235 4.64993999004e-07 1.4034976512e-06 -829 7.24 4.58024174978e-07 1.38447886607e-06 -830 7.245 4.51148744997e-07 1.36573929102e-06 -831 7.25 4.44366324079e-07 1.34727451183e-06 -832 7.255 4.37675549122e-07 1.32908018904e-06 -833 7.26 4.31075078542e-07 1.31115205663e-06 -834 7.265 4.24563591899e-07 1.29348592063e-06 -835 7.27 4.1813978955e-07 1.2760776579e-06 -836 7.275 4.11802392291e-07 1.25892321479e-06 -837 7.28 4.05550141016e-07 1.24201860594e-06 -838 7.285 3.99381796376e-07 1.22535991301e-06 -839 7.29 3.9329613845e-07 1.20894328352e-06 -840 7.295 3.87291966418e-07 1.19276492962e-06 -841 7.3 3.81368098239e-07 1.17682112698e-06 -842 7.305 3.75523370336e-07 1.16110821364e-06 -843 7.31 3.69756637291e-07 1.14562258888e-06 -844 7.315 3.64066771537e-07 1.13036071214e-06 -845 7.32 3.58452663062e-07 1.11531910195e-06 -846 7.325 3.52913219116e-07 1.10049433488e-06 -847 7.33 3.47447363922e-07 1.0858830445e-06 -848 7.335 3.42054038397e-07 1.07148192036e-06 -849 7.34 3.3673219987e-07 1.05728770703e-06 -850 7.345 3.31480821814e-07 1.04329720308e-06 -851 7.35 3.26298893574e-07 1.02950726017e-06 -852 7.355 3.21185420107e-07 1.01591478207e-06 -853 7.36 3.16139421723e-07 1.00251672378e-06 -854 7.365 3.1115993383e-07 9.89310090577e-07 -855 7.37 3.06246006687e-07 9.76291937184e-07 -856 7.375 3.01396705156e-07 9.63459366859e-07 -857 7.38 2.96611108464e-07 9.50809530558e-07 -858 7.385 2.91888309966e-07 9.38339626099e-07 -859 7.39 2.87227416913e-07 9.26046897331e-07 -860 7.395 2.82627550221e-07 9.13928633336e-07 -861 7.4 2.78087844251e-07 9.01982167635e-07 -862 7.405 2.73607446588e-07 8.90204877406e-07 -863 7.41 2.6918551782e-07 8.78594182731e-07 -864 7.415 2.64821231333e-07 8.67147545837e-07 -865 7.42 2.60513773095e-07 8.55862470371e-07 -866 7.425 2.56262341455e-07 8.44736500673e-07 -867 7.43 2.5206614694e-07 8.33767221072e-07 -868 7.435 2.47924412057e-07 8.22952255188e-07 -869 7.44 2.43836371097e-07 8.12289265255e-07 -870 7.445 2.39801269946e-07 8.01775951447e-07 -871 7.45 2.35818365896e-07 7.91410051224e-07 -872 7.455 2.31886927457e-07 7.81189338689e-07 -873 7.46 2.28006234181e-07 7.7111162395e-07 -874 7.465 2.2417557648e-07 7.61174752504e-07 -875 7.47 2.20394255452e-07 7.51376604623e-07 -876 7.475 2.16661582706e-07 7.41715094759e-07 -877 7.48 2.12976880196e-07 7.32188170953e-07 -878 7.485 2.09339480053e-07 7.22793814262e-07 -879 7.49 2.05748724421e-07 7.13530038185e-07 -880 7.495 2.02203965296e-07 7.04394888118e-07 -881 7.5 1.9870456437e-07 6.95386440797e-07 -882 7.505 1.95249892873e-07 6.86502803769e-07 -883 7.51 1.91839331421e-07 6.77742114863e-07 -884 7.515 1.88472269866e-07 6.69102541673e-07 -885 7.52 1.85148107151e-07 6.60582281052e-07 -886 7.525 1.8186625116e-07 6.52179558612e-07 -887 7.53 1.7862611858e-07 6.43892628236e-07 -888 7.535 1.75427134757e-07 6.35719771598e-07 -889 7.54 1.72268733561e-07 6.27659297689e-07 -890 7.545 1.6915035725e-07 6.19709542357e-07 -891 7.55 1.66071456337e-07 6.11868867849e-07 -892 7.555 1.63031489458e-07 6.04135662368e-07 -893 7.56 1.60029923244e-07 5.96508339628e-07 -894 7.565 1.57066232194e-07 5.88985338432e-07 -895 7.57 1.54139898552e-07 5.81565122242e-07 -896 7.575 1.51250412185e-07 5.74246178766e-07 -897 7.58 1.48397270459e-07 5.6702701955e-07 -898 7.585 1.45579978125e-07 5.59906179576e-07 -899 7.59 1.42798047202e-07 5.52882216872e-07 -900 7.595 1.40050996861e-07 5.4595371212e-07 -901 7.6 1.37338353314e-07 5.39119268281e-07 -902 7.605 1.34659649703e-07 5.32377510221e-07 -903 7.61 1.32014425993e-07 5.25727084341e-07 -904 7.615 1.29402228861e-07 5.19166658223e-07 -905 7.62 1.26822611598e-07 5.12694920274e-07 -906 7.625 1.24275133998e-07 5.06310579376e-07 -907 7.63 1.21759362262e-07 5.0001236455e-07 -908 7.635 1.19274868896e-07 4.93799024619e-07 -909 7.64 1.16821232612e-07 4.87669327877e-07 -910 7.645 1.14398038233e-07 4.8162206177e-07 -911 7.65 1.120048766e-07 4.75656032572e-07 -912 7.655 1.09641344473e-07 4.69770065082e-07 -913 7.66 1.07307044442e-07 4.63963002309e-07 -914 7.665 1.05001584841e-07 4.58233705177e-07 -915 7.67 1.02724579651e-07 4.52581052224e-07 -916 7.675 1.0047564842e-07 4.47003939317e-07 -917 7.68 9.82544161708e-08 4.41501279361e-07 -918 7.685 9.60605133226e-08 4.36072002025e-07 -919 7.69 9.38935756035e-08 4.30715053459e-07 -920 7.695 9.17532439703e-08 4.25429396028e-07 -921 7.7 8.96391645283e-08 4.20214008047e-07 -922 7.705 8.75509884516e-08 4.15067883513e-07 -923 7.71 8.54883719059e-08 4.09990031857e-07 -924 7.715 8.34509759714e-08 4.04979477684e-07 -925 7.72 8.14384665682e-08 4.00035260529e-07 -926 7.725 7.94505143815e-08 3.95156434615e-07 -927 7.73 7.74867947896e-08 3.90342068606e-07 -928 7.735 7.55469877916e-08 3.85591245382e-07 -929 7.74 7.36307779372e-08 3.80903061797e-07 -930 7.745 7.17378542573e-08 3.76276628463e-07 -931 7.75 6.9867910196e-08 3.71711069515e-07 -932 7.755 6.80206435432e-08 3.67205522401e-07 -933 7.76 6.61957563687e-08 3.62759137662e-07 -934 7.765 6.43929549576e-08 3.5837107872e-07 -935 7.77 6.26119497457e-08 3.54040521671e-07 -936 7.775 6.08524552575e-08 3.49766655078e-07 -937 7.78 5.91141900435e-08 3.45548679773e-07 -938 7.785 5.73968766201e-08 3.41385808656e-07 -939 7.79 5.57002414093e-08 3.37277266505e-07 -940 7.795 5.402401468e-08 3.33222289779e-07 -941 7.8 5.23679304898e-08 3.29220126433e-07 -942 7.805 5.07317266285e-08 3.25270035737e-07 -943 7.81 4.91151445613e-08 3.21371288087e-07 -944 7.815 4.75179293742e-08 3.17523164833e-07 -945 7.82 4.59398297194e-08 3.13724958102e-07 -946 7.825 4.43805977617e-08 3.09975970624e-07 -947 7.83 4.28399891263e-08 3.06275515564e-07 -948 7.835 4.13177628469e-08 3.02622916355e-07 -949 7.84 3.98136813144e-08 2.99017506534e-07 -950 7.845 3.83275102273e-08 2.95458629582e-07 -951 7.85 3.68590185422e-08 2.91945638765e-07 -952 7.855 3.54079784251e-08 2.8847789698e-07 -953 7.86 3.39741652039e-08 2.85054776599e-07 -954 7.865 3.25573573211e-08 2.81675659322e-07 -955 7.87 3.11573362879e-08 2.78339936025e-07 -956 7.875 2.97738866382e-08 2.7504700662e-07 -957 7.88 2.84067958844e-08 2.71796279909e-07 -958 7.885 2.70558544725e-08 2.68587173443e-07 -959 7.89 2.57208557397e-08 2.65419113385e-07 -960 7.895 2.44015958707e-08 2.62291534374e-07 -961 7.9 2.30978738564e-08 2.59203879393e-07 -962 7.905 2.18094914519e-08 2.56155599635e-07 -963 7.91 2.05362531363e-08 2.53146154374e-07 -964 7.915 1.92779660724e-08 2.50175010842e-07 -965 7.92 1.8034440067e-08 2.47241644098e-07 -966 7.925 1.68054875325e-08 2.44345536912e-07 -967 7.93 1.55909234484e-08 2.41486179638e-07 -968 7.935 1.43905653237e-08 2.38663070101e-07 -969 7.94 1.32042331597e-08 2.35875713474e-07 -970 7.945 1.20317494138e-08 2.33123622171e-07 -971 7.95 1.08729389636e-08 2.30406315726e-07 -972 7.955 9.72762907123e-09 2.27723320689e-07 -973 7.96 8.59564934896e-09 2.2507417051e-07 -974 7.965 7.47683172465e-09 2.2245840544e-07 -975 7.97 6.37101040818e-09 2.19875572416e-07 -976 7.975 5.27802185823e-09 2.17325224966e-07 -977 7.98 4.19770474957e-09 2.148069231e-07 -978 7.985 3.12989994095e-09 2.12320233213e-07 -979 7.99 2.07445044336e-09 2.09864727985e-07 -980 7.995 1.03120138888e-09 2.07439986287e-07 -981 8.0 0.0 0.0 - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min deleted file mode 100644 index 0cde82b1f5..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min +++ /dev/null @@ -1,24 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# Optional: Make sure the pairwise energies look reasonable: -pair_write 1 4 1001 r 4.05 8 test_chap-B.dat C-B 0 0 -pair_write 2 4 1001 r 4.05 8 test_chap-L.dat C-L 0 0 -pair_write 3 4 1001 r 4.05 8 test_chap-N.dat C-N 0 0 - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt deleted file mode 100644 index d28f48dd88..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt +++ /dev/null @@ -1,46 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. -# (Try using "run.in.min" and uncomment the line below.) -# read_data system_after_min.data - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.025 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 0.25 0.25 1.0 48279 -fix fxnve all nve - -# Notes: -# The temperature is in reduced units and is set to 0.25 -# which is the folding temperature for the frustrated protein -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, -# as it was in the paper. (Hopefully folding times should be similar.) -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 5000 #(time interval for printing out "thermo" data) - -#restart 100000000 restart_nvt - -run 1000000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README.txt deleted file mode 100644 index 7b02e02a32..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README.txt +++ /dev/null @@ -1,29 +0,0 @@ -# This directory demonstrates how to run a short simulation of -# the "frustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# -# During this short simulation (run_short_sim.nvt.in) the protein evolves -# from an unfolded initial conformation to a misfolded conformation. -# (Visualize using VMD. Note: It can take hundreds of millions of -# timesteps to escape from this conformation and reach the folded state.) -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh deleted file mode 100755 index 6c5417239b..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - -# ----------------------------------- - -LAMMPS_COMMAND="lmp_mpi" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...). Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run_short_sim.in.nvt # production run - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh deleted file mode 100755 index 042f73a287..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh +++ /dev/null @@ -1,24 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - cp -r table*.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg deleted file mode 100644 index 0869126bd0..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/misfolded_conformation_t=1250tau.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/misfolded_conformation_t=1250tau.jpg deleted file mode 100644 index 357bc780a2..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/misfolded_conformation_t=1250tau.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt deleted file mode 100644 index 074b55c735..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt +++ /dev/null @@ -1,216 +0,0 @@ -# This file defines the "frustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) - - -1beadFrustrated { - - # There are 3 atom types (referred to above as B, L, and N) - # Define their masses: - - write_once("Data Masses") { - @atom:B 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 - $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 - $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 - $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 - $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 - $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 - $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 - $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 - $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 - $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 - $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 - $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 - $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 - $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 - $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 - $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 - $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 - $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 - $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 - $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 - $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 - $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 - $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 - $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 - $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 - $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 - $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 - } - - # bond-ID bond-Type atom-ID atom-ID - - write("Data Bonds") { - $bond:b1 @bond:backbone $atom:a1 $atom:a2 - $bond:b2 @bond:backbone $atom:a2 $atom:a3 - $bond:b3 @bond:backbone $atom:a3 $atom:a4 - $bond:b4 @bond:backbone $atom:a4 $atom:a5 - $bond:b5 @bond:backbone $atom:a5 $atom:a6 - $bond:b6 @bond:backbone $atom:a6 $atom:a7 - $bond:b7 @bond:backbone $atom:a7 $atom:a8 - $bond:b8 @bond:backbone $atom:a8 $atom:a9 - $bond:b9 @bond:backbone $atom:a9 $atom:a10 - $bond:b10 @bond:backbone $atom:a10 $atom:a11 - $bond:b11 @bond:backbone $atom:a11 $atom:a12 - $bond:b12 @bond:backbone $atom:a12 $atom:a13 - $bond:b13 @bond:backbone $atom:a13 $atom:a14 - $bond:b14 @bond:backbone $atom:a14 $atom:a15 - $bond:b15 @bond:backbone $atom:a15 $atom:a16 - $bond:b16 @bond:backbone $atom:a16 $atom:a17 - $bond:b17 @bond:backbone $atom:a17 $atom:a18 - $bond:b18 @bond:backbone $atom:a18 $atom:a19 - $bond:b19 @bond:backbone $atom:a19 $atom:a20 - $bond:b20 @bond:backbone $atom:a20 $atom:a21 - $bond:b21 @bond:backbone $atom:a21 $atom:a22 - $bond:b22 @bond:backbone $atom:a22 $atom:a23 - $bond:b23 @bond:backbone $atom:a23 $atom:a24 - $bond:b24 @bond:backbone $atom:a24 $atom:a25 - $bond:b25 @bond:backbone $atom:a25 $atom:a26 - $bond:b26 @bond:backbone $atom:a26 $atom:a27 - } - - # (3-body) Angles are specified below - - # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. - # (These interactions are not determined by atom type.) - - # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID - - write("Data Dihedrals") { - - $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 - # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 - # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 - - $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 - # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 - - $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 - } - - # All consecutively bonded triplets of atoms same 3-body bond-angle - # interaction parameters. Of coarse, we could specify them all explicitly - # (as we did for the dihedrals above), but I wanted to show how to specify - # angles by atom type instead. (You can do this for dihedrals & impropers - # also.) - - # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # (The "*" is a wildcard character. I use "*" to denote any atom-type or - # bond-type which is defined within the current namespace: 1beadFrustrated) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 - pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 - pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 - } - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond-Type bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 100.0 1.0 - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # angle-Type anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 13.3333333333 105.0 - } - - - # We use tabular dihedral potentials to implement the dihedral forces. - # (Actually there is a way to use Fourier series, using multiple charmm - # style dihedral interactions, but it's slower and messier.) - - write_once("In Settings") { - # style file keyword - dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA - dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA - # No need to specify dihedral interactions in the turn regions. (none exist) - } - - write_once("In Settings") { - # Optional: define the atoms in the "proteins" group - group proteins type @atom:B - group proteins type @atom:L - group proteins type @atom:N - } - - # LAMMPS has many available force field styles (and atom styles). - # Here, we pick the ones which work well for this molecular model: - - write_once("In Init") { - # --- Default options for the "1BeadFrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid table spline 360 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - -} # 1beadFrustrated - - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt deleted file mode 100644 index 54e2de4376..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt +++ /dev/null @@ -1,85 +0,0 @@ -import "1beadFrustrated.lt" - - -# Alternate starting conformation (same molecule): - - -1beadMisfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated". - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876 - $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251 - $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085 - $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451 - $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135 - $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977 - $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409 - $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275 - $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938 - $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398 - $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186 - $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916 - $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704 - $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331 - $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056 - $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167 - $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633 - $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523 - $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791 - $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346 - $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555 - $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946 - $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493 - $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934 - $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086 - $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181 - $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868 - } - -} # 1beadMisfolded - - -1beadUnfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated" - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 - $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 - $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 - $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 - $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 - $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 - $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 - $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 - $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 - $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 - $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 - $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 - $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 - $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 - $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 - $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 - $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 - $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 - $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 - $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 - $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 - $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 - $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 - $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 - $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 - $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 - $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 - } - -} # 1beadUnfolded - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py deleted file mode 100755 index 907732fa19..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py +++ /dev/null @@ -1,67 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of dihedral angle interactions used in the alpha-helix -# and beta-sheet regions of the frustrated protein model described in -# provided in figure 8 of the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# Note that the "A" and "B" parameters were incorrectly reported to be -# 5.4*epsilon and 6.0*epsilon. The values used were 5.6 and 6.0 epsilon. -# The phiA and phiB values were 57.29577951308232 degrees (1 rad) -# and 180 degrees, respectively. Both expA and expB were 6.0. -# -# To generate the table used for the alpha-helix (1 degree resolution) use this: -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 -# To generate the table used for the beta-sheets (1 degree resolution) use this: -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 -# -# (If you're curious as to why I set the location of the minima at phi_alpha -# to 1.0 radians (57.2957795 degrees), there was no particularly good reason. -# I think the correct value turns out to be something closer to 50 degrees.) - - -from math import * -import sys - - -# The previous version included the repulsive core term -def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = pow(cos(0.5*(phi-phiA)*conv_units), expA) - termB = pow(cos(0.5*(phi-phiB)*conv_units), expB) - return -A*termA - B*termB - -# The previous version included the repulsive core term -def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * - expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0)) - termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * - expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0)) - return -conv_units*(A*termA + B*termB) - -if len(sys.argv) != 10: - sys.stderr.write("Error: expected 9 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n") - sys.exit(-1) - -A = float(sys.argv[1]) -phiA = float(sys.argv[2]) -expA = float(sys.argv[3]) -B = float(sys.argv[4]) -phiB = float(sys.argv[5]) -expB = float(sys.argv[6]) -phi_min = float(sys.argv[7]) -phi_max = float(sys.argv[8]) -N = int(sys.argv[9]) - -for i in range(0,N): - phi = phi_min + i*(phi_max - phi_min)/(N-1) - U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi)) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt deleted file mode 100644 index a27595559e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "1beadFrustrated_variants.lt" - - -protein = new 1beadUnfolded - - - -# Note: The protein begins in an "Unfolded" conformation. If instead -# you want it to begin in the folded or misfolded conformations use: -# protein = new 1beadFrustrated # or -# protein = new 1beadMisfolded - - - -# ("27.0" is the length of the protein when maximally extended) -write_once("Data Boundary") { - 0.0 27.0 xlo xhi - 0.0 27.0 ylo yhi - 0.0 27.0 zlo zhi -} diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat deleted file mode 100644 index d660fee308..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat +++ /dev/null @@ -1,735 +0,0 @@ -# Table of the potential and its negative derivative for frustrated alpha helix -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 - -FRUSTRATED_ALPHA -N 360 DEGREES - -1 0.0 -2.74081145103 0.0783990792662 -2 1.0 -2.81950869101 0.0789852583442 -3 2.0 -2.89876136749 0.0795096391909 -4 3.0 -2.97850675562 0.0799703813963 -5 4.0 -3.05868032959 0.0803657243943 -6 5.0 -3.13921584545 0.0806939935737 -7 6.0 -3.22004543014 0.0809536062381 -8 7.0 -3.30109967628 0.0811430773977 -9 8.0 -3.38230774267 0.0812610253741 -10 9.0 -3.46359746038 0.0813061772009 -11 10.0 -3.54489544401 0.0812773738039 -12 11.0 -3.62612720812 0.0811735749433 -13 12.0 -3.70721728841 0.0809938639029 -14 13.0 -3.78808936748 0.080737451911 -15 14.0 -3.86866640485 0.0804036822781 -16 15.0 -3.94887077101 0.0799920342374 -17 16.0 -4.02862438516 0.0795021264757 -18 17.0 -4.10784885622 0.0789337203415 -19 18.0 -4.18646562704 0.0782867227197 -20 19.0 -4.26439612115 0.0775611885609 -21 20.0 -4.34156189202 0.0767573230567 -22 21.0 -4.41788477419 0.0758754834523 -23 22.0 -4.49328703609 0.0749161804868 -24 23.0 -4.56769153408 0.0738800794563 -25 24.0 -4.64102186743 0.0727680008923 -26 25.0 -4.71320253365 0.0715809208518 -27 26.0 -4.78415908407 0.0703199708131 -28 27.0 -4.85381827903 0.0689864371778 -29 28.0 -4.92210824234 0.067581760373 -30 29.0 -4.98895861476 0.0661075335571 -31 30.0 -5.05430070586 0.0645655009259 -32 31.0 -5.11806764409 0.0629575556235 -33 32.0 -5.18019452449 0.061285737258 -34 33.0 -5.24061855376 0.0595522290273 -35 34.0 -5.29927919225 0.0577593544584 -36 35.0 -5.3561182925 0.0559095737673 -37 36.0 -5.41108023395 0.0540054798439 -38 37.0 -5.46411205346 0.0520497938726 -39 38.0 -5.51516357127 0.0500453605949 -40 39.0 -5.56418751203 0.0479951432253 -41 40.0 -5.61113962059 0.0459022180302 -42 41.0 -5.65597877221 0.0437697685824 -43 42.0 -5.69866707689 0.0416010797029 -44 43.0 -5.7391699774 0.0393995311046 -45 44.0 -5.77745634094 0.0371685907508 -46 45.0 -5.81349854393 0.034911807945 -47 46.0 -5.84727254977 0.0326328061676 -48 47.0 -5.87875797937 0.030335275675 -49 48.0 -5.90793817411 0.0280229658805 -50 49.0 -5.93480025113 0.0256996775336 -51 50.0 -5.95933515063 0.0233692547166 -52 51.0 -5.98153767519 0.0210355766777 -53 52.0 -6.00140652074 0.0187025495211 -54 53.0 -6.01894429926 0.016374097773 -55 54.0 -6.03415755288 0.0140541558448 -56 55.0 -6.04705675953 0.0117466594146 -57 56.0 -6.05765632981 0.00945553674764 -58 57.0 -6.06597459526 0.00718469997761 -59 58.0 -6.07203378786 0.00493803637051 -60 59.0 -6.07586001075 0.00271939959245 -61 60.0 -6.07748320034 0.000532601003776 -62 61.0 -6.07693707962 -0.00161859899905 -63 62.0 -6.07425910291 -0.00373049957158 -64 63.0 -6.06949039207 -0.00579946791801 -65 64.0 -6.06267566421 -0.00782194767468 -66 65.0 -6.05386315117 -0.00979446715893 -67 66.0 -6.04310451074 -0.0117136474624 -68 67.0 -6.03045472992 -0.0135762103679 -69 68.0 -6.01597202036 -0.0153789860691 -70 69.0 -5.99971770618 -0.0171189206741 -71 70.0 -5.98175610439 -0.0187930834719 -72 71.0 -5.9621543982 -0.0203986739443 -73 72.0 -5.9409825034 -0.0219330285036 -74 73.0 -5.91831292823 -0.0233936269399 -75 74.0 -5.89422062685 -0.0247780985587 -76 75.0 -5.86878284696 -0.0260842279959 -77 76.0 -5.84207897162 -0.0273099606906 -78 77.0 -5.81419035593 -0.0284534080045 -79 78.0 -5.78520015867 -0.0295128519729 -80 79.0 -5.7551931694 -0.0304867496727 -81 80.0 -5.72425563141 -0.0313737371989 -82 81.0 -5.6924750609 -0.0321726332348 -83 82.0 -5.65994006273 -0.0328824422092 -84 83.0 -5.62674014332 -0.0335023570292 -85 84.0 -5.59296552097 -0.0340317613814 -86 85.0 -5.55870693409 -0.0344702315961 -87 86.0 -5.52405544786 -0.0348175380654 -88 87.0 -5.48910225957 -0.0350736462148 -89 88.0 -5.45393850338 -0.0352387170203 -90 89.0 -5.41865505462 -0.0353131070729 -91 90.0 -5.38334233438 -0.0352973681855 -92 91.0 -5.34809011465 -0.0351922465446 -93 92.0 -5.31298732458 -0.0349986814067 -94 93.0 -5.27812185824 -0.034717803342 -95 94.0 -5.24358038438 -0.0343509320285 -96 95.0 -5.2094481586 -0.0338995736008 -97 96.0 -5.17580883839 -0.0333654175598 -98 97.0 -5.14274430152 -0.0327503332496 -99 98.0 -5.11033446814 -0.0320563659092 -100 99.0 -5.07865712698 -0.0312857323082 -101 100.0 -5.04778776623 -0.0304408159764 -102 101.0 -5.01779940929 -0.0295241620384 -103 102.0 -4.98876245596 -0.0285384716647 -104 103.0 -4.96074452928 -0.0274865961525 -105 104.0 -4.93381032851 -0.0263715306507 -106 105.0 -4.90802148862 -0.0251964075427 -107 106.0 -4.88343644644 -0.0239644895038 -108 107.0 -4.86011031397 -0.0226791622487 -109 108.0 -4.83809475914 -0.0213439269874 -110 109.0 -4.81743789414 -0.0199623926068 -111 110.0 -4.79818417182 -0.0185382675969 -112 111.0 -4.78037429015 -0.0170753517415 -113 112.0 -4.76404510526 -0.0155775275918 -114 113.0 -4.74922955293 -0.0140487517461 -115 114.0 -4.73595657904 -0.0124930459538 -116 115.0 -4.7242510789 -0.0109144880672 -117 116.0 -4.71413384576 -0.00931720286182 -118 117.0 -4.70562152846 -0.00770535274772 -119 118.0 -4.69872659855 -0.00608312839491 -120 119.0 -4.69345732669 -0.00445473929448 -121 120.0 -4.6898177686 -0.00282440427898 -122 121.0 -4.68780776044 -0.00119634202478 -123 122.0 -4.68742292374 0.000425238440527 -124 123.0 -4.68865467977 0.0020361472029 -125 124.0 -4.69149027336 0.00363222287571 -126 125.0 -4.69591280613 0.00520934194008 -127 126.0 -4.70190127895 0.0067634279891 -128 127.0 -4.70943064365 0.00829046085365 -129 128.0 -4.71847186379 0.00978648558781 -130 129.0 -4.72899198423 0.0112476212922 -131 130.0 -4.74095420961 0.0126700697544 -132 131.0 -4.7543179912 0.0140501238848 -133 132.0 -4.76903912216 0.0153841759291 -134 133.0 -4.78506984093 0.0166687254364 -135 134.0 -4.80235894235 0.0179003869651 -136 135.0 -4.82085189642 0.0190758975074 -137 136.0 -4.84049097437 0.0201921236154 -138 137.0 -4.86121538156 0.0212460682116 -139 138.0 -4.88296139722 0.0222348770682 -140 139.0 -4.90566252032 0.0231558449399 -141 140.0 -4.9292496215 0.0240064213355 -142 141.0 -4.95365110055 0.0247842159162 -143 142.0 -4.97879304911 0.0254870035063 -144 143.0 -5.00459941816 0.0261127287073 -145 144.0 -5.03099218995 0.0266595101027 -146 145.0 -5.05789155387 0.0271256440463 -147 146.0 -5.08521608601 0.0275096080241 -148 147.0 -5.11288293171 0.0278100635833 -149 148.0 -5.14080799097 0.0280258588231 -150 149.0 -5.16890610603 0.0281560304409 -151 150.0 -5.19709125082 0.0281998053314 -152 151.0 -5.22527672173 0.0281566017347 -153 152.0 -5.25337532941 0.0280260299338 -154 153.0 -5.28129959092 0.0278078924984 -155 154.0 -5.30896192196 0.0275021840788 -156 155.0 -5.33627482866 0.0271090907491 -157 156.0 -5.36315109852 0.0266289889046 -158 157.0 -5.38950398994 0.026062443717 -159 158.0 -5.41524742011 0.0254102071518 -160 159.0 -5.44029615055 0.0246732155563 -161 160.0 -5.46456597019 0.0238525868232 -162 161.0 -5.48797387528 0.0229496171403 -163 162.0 -5.51043824587 0.0219657773349 -164 163.0 -5.53187901853 0.0209027088232 -165 164.0 -5.55221785468 0.0197622191769 -166 165.0 -5.57137830441 0.0185462773191 -167 166.0 -5.58928596528 0.0172570083629 -168 167.0 -5.60586863576 0.0158966881068 -169 168.0 -5.62105646307 0.0144677372016 -170 169.0 -5.63478208493 0.0129727150063 -171 170.0 -5.64698076513 0.0114143131467 -172 171.0 -5.65759052241 0.00979534879707 -173 172.0 -5.66655225257 0.00811875770075 -174 173.0 -5.67380984344 0.00638758694863 -175 174.0 -5.67931028251 0.00460498753534 -176 175.0 -5.68300375706 0.00277420671195 -177 176.0 -5.68484374646 0.000898580155594 -178 177.0 -5.68478710669 -0.00101847602368 -179 178.0 -5.68279414663 -0.00297347341791 -180 179.0 -5.67882869631 -0.00496285957718 -181 180.0 -5.67285816674 -0.00698302636509 -182 181.0 -5.6648536014 -0.00903031839234 -183 182.0 -5.65478971926 -0.0111010415069 -184 183.0 -5.64264494925 -0.0131914713189 -185 184.0 -5.62840145627 -0.0152978617389 -186 185.0 -5.6120451586 -0.017416453508 -187 186.0 -5.59356573683 -0.0195434826976 -188 187.0 -5.57295663425 -0.0216751891584 -189 188.0 -5.55021504898 -0.0238078248974 -190 189.0 -5.52534191754 -0.0259376623617 -191 190.0 -5.4983418904 -0.0280610026087 -192 191.0 -5.46922329932 -0.0301741833429 -193 192.0 -5.43799811672 -0.0322735868002 -194 193.0 -5.40468190731 -0.0343556474589 -195 194.0 -5.36929377207 -0.0364168595607 -196 195.0 -5.33185628476 -0.0384537844225 -197 196.0 -5.29239542138 -0.0404630575223 -198 197.0 -5.25094048245 -0.0424413953416 -199 198.0 -5.20752400881 -0.0443856019501 -200 199.0 -5.16218169074 -0.0462925753151 -201 200.0 -5.11495227114 -0.0481593133234 -202 201.0 -5.06587744261 -0.0499829195012 -203 202.0 -5.01500173918 -0.0517606084187 -204 203.0 -4.96237242264 -0.0534897107689 -205 204.0 -4.90803936404 -0.055167678109 -206 205.0 -4.85205492059 -0.0567920872546 -207 206.0 -4.79447380837 -0.0583606443179 -208 207.0 -4.73535297113 -0.0598711883816 -209 208.0 -4.6747514457 -0.0613216948024 -210 209.0 -4.61273022413 -0.0627102781377 -211 210.0 -4.54935211328 -0.0640351946902 -212 211.0 -4.4846815919 -0.0652948446678 -213 212.0 -4.41878466581 -0.0664877739558 -214 213.0 -4.35172872155 -0.0676126754981 -215 214.0 -4.28358237872 -0.0686683902899 -216 215.0 -4.21441534165 -0.0696539079796 -217 216.0 -4.14429825061 -0.070568367083 -218 217.0 -4.07330253293 -0.0714110548116 -219 218.0 -4.00150025463 -0.0721814065199 -220 219.0 -3.92896397266 -0.072879004774 -221 220.0 -3.85576658834 -0.0735035780505 -222 221.0 -3.78198120223 -0.0740549990687 -223 222.0 -3.70768097086 -0.0745332827669 -224 223.0 -3.63293896573 -0.0749385839297 -225 224.0 -3.5578280347 -0.0752711944755 -226 225.0 -3.48242066643 -0.075531540416 -227 226.0 -3.4067888579 -0.0757201784978 -228 227.0 -3.33100398548 -0.0758377925383 -229 228.0 -3.25513667985 -0.0758851894693 -230 229.0 -3.17925670492 -0.0758632951011 -231 230.0 -3.10343284123 -0.0757731496217 -232 231.0 -3.02773277394 -0.0756159028468 -233 232.0 -2.95222298559 -0.0753928092342 -234 233.0 -2.87696865416 -0.0751052226812 -235 234.0 -2.80203355622 -0.0747545911191 -236 235.0 -2.72747997572 -0.0743424509249 -237 236.0 -2.65336861841 -0.073870421164 -238 237.0 -2.57975853208 -0.0733401976859 -239 238.0 -2.50670703279 -0.0727535470871 -240 239.0 -2.4342696372 -0.0721123005638 -241 240.0 -2.36250000104 -0.0714183476691 -242 241.0 -2.29144986396 -0.0706736299971 -243 242.0 -2.22116900065 -0.0698801348102 -244 243.0 -2.15170517837 -0.0690398886302 -245 244.0 -2.0831041209 -0.0681549508121 -246 245.0 -2.01540947892 -0.067227407119 -247 246.0 -1.94866280684 -0.0662593633171 -248 247.0 -1.88290354594 -0.0652529388105 -249 248.0 -1.81816901389 -0.0642102603325 -250 249.0 -1.7544944006 -0.0631334557138 -251 250.0 -1.69191277013 -0.0620246477436 -252 251.0 -1.6304550688 -0.0608859481423 -253 252.0 -1.57015013921 -0.059719451663 -254 253.0 -1.51102474011 -0.0585272303374 -255 254.0 -1.45310357187 -0.0573113278834 -256 255.0 -1.39640930762 -0.0560737542899 -257 256.0 -1.34096262951 -0.054816480593 -258 257.0 -1.28678227024 -0.0535414338587 -259 258.0 -1.23388505944 -0.0522504923856 -260 259.0 -1.18228597475 -0.0509454811405 -261 260.0 -1.13199819729 -0.0496281674395 -262 261.0 -1.08303317143 -0.0483002568854 -263 262.0 -1.03540066834 -0.046963389572 -264 263.0 -0.989108853377 -0.0456191365664 -265 264.0 -0.944164356669 -0.0442689966762 -266 265.0 -0.900572346917 -0.0429143935113 -267 266.0 -0.858336607922 -0.0415566728462 -268 267.0 -0.817459617608 -0.0401971002897 -269 268.0 -0.777942629232 -0.0388368592669 -270 269.0 -0.739785754436 -0.0374770493178 -271 270.0 -0.702988047855 -0.0361186847156 -272 271.0 -0.667547592939 -0.0347626934072 -273 272.0 -0.633461588675 -0.0334099162773 -274 273.0 -0.600726436882 -0.0320611067354 -275 274.0 -0.569337829756 -0.0307169306269 -276 275.0 -0.539290837348 -0.0293779664649 -277 276.0 -0.510579994645 -0.0280447059807 -278 277.0 -0.483199387947 -0.0267175549897 -279 278.0 -0.457142740217 -0.0253968345674 -280 279.0 -0.432403495111 -0.0240827825309 -281 280.0 -0.408974899365 -0.0227755552188 -282 281.0 -0.386850083265 -0.0214752295619 -283 282.0 -0.366022138902 -0.020181805438 -284 283.0 -0.346484195932 -0.0188952082997 -285 284.0 -0.328229494574 -0.0176152920667 -286 285.0 -0.311251455597 -0.0163418422722 -287 286.0 -0.295543747024 -0.0150745794496 -288 287.0 -0.28110034735 -0.0138131627512 -289 288.0 -0.267915605017 -0.0125571937823 -290 289.0 -0.255984293962 -0.011306220639 -291 290.0 -0.245301665026 -0.0100597421363 -292 291.0 -0.235863493049 -0.00881721220956 -293 292.0 -0.22766611948 -0.00757804447631 -294 293.0 -0.220706490355 -0.00634161694135 -295 294.0 -0.214982189503 -0.00510727682957 -296 295.0 -0.210491466861 -0.00387434552992 -297 296.0 -0.207233261801 -0.00264212363344 -298 297.0 -0.205207221373 -0.00140989604849 -299 298.0 -0.204413713408 -0.00017693717569 -300 299.0 -0.204853834414 0.0010574838751 -301 300.0 -0.206529412255 0.00229409804323 -302 301.0 -0.209443003569 0.00353363106913 -303 302.0 -0.213597885954 0.00477679825726 -304 303.0 -0.218998044922 0.00602429926791 -305 304.0 -0.22564815567 0.00727681295572 -306 305.0 -0.23355355972 0.00853499227222 -307 306.0 -0.2427202365 0.00979945924997 -308 307.0 -0.253154769958 0.0110708000854 -309 308.0 -0.264864310313 0.0123495603372 -310 309.0 -0.277856531075 0.0136362402565 -311 310.0 -0.292139581459 0.0149312902659 -312 311.0 -0.307722034364 0.0162351066015 -313 312.0 -0.324612830087 0.0175480271349 -314 313.0 -0.342821215943 0.0188703273888 -315 314.0 -0.362356682012 0.0202022167596 -316 315.0 -0.383228893218 0.0215438349636 -317 316.0 -0.405447617967 0.0228952487148 -318 317.0 -0.429022653586 0.0242564486517 -319 318.0 -0.45396374882 0.0256273465206 -320 319.0 -0.480280523637 0.0270077726275 -321 320.0 -0.507982386639 0.0283974735696 -322 321.0 -0.537078450328 0.029796110253 -323 322.0 -0.567577444555 0.0312032562068 -324 323.0 -0.59948762842 0.0326183962009 -325 324.0 -0.632816700956 0.0340409251716 -326 325.0 -0.667571710883 0.0354701474639 -327 326.0 -0.703758965776 0.0369052763923 -328 327.0 -0.741383940946 0.038345434125 -329 328.0 -0.780451188376 0.0397896518935 -330 329.0 -0.820964246018 0.0412368705304 -331 330.0 -0.862925547807 0.042685941334 -332 331.0 -0.906336334692 0.0441356272615 -333 332.0 -0.951196567028 0.045584604448 -334 333.0 -0.997504838648 0.0470314640498 -335 334.0 -1.04525829294 0.048474714408 -336 335.0 -1.09445254125 0.0499127835288 -337 336.0 -1.1450815839 0.0513440218749 -338 337.0 -1.1971377342 0.0527667054614 -339 338.0 -1.25061154564 0.0541790392498 -340 339.0 -1.30549174267 0.0555791608316 -341 340.0 -1.36176515529 0.0569651443923 -342 341.0 -1.41941665773 0.0583350049463 -343 342.0 -1.47842911151 0.0596867028317 -344 343.0 -1.53878331313 0.061018148454 -345 344.0 -1.60045794659 0.0623272072653 -346 345.0 -1.66342954101 0.0636117049668 -347 346.0 -1.72767243359 0.0648694329207 -348 347.0 -1.79315873807 0.0660981537565 -349 348.0 -1.85985831882 0.0672956071568 -350 349.0 -1.92773877092 0.0684595158069 -351 350.0 -1.99676540616 0.0695875914917 -352 351.0 -2.06690124527 0.0706775413231 -353 352.0 -2.13810701636 0.0717270740805 -354 353.0 -2.21034115987 0.0727339066469 -355 354.0 -2.28355983986 0.0736957705223 -356 355.0 -2.35771696194 0.0746104183955 -357 356.0 -2.43276419776 0.0754756307561 -358 357.0 -2.50865101613 0.0762892225281 -359 358.0 -2.58532472075 0.0770490497051 -360 359.0 -2.66273049463 0.0777530159679 - -# Table of the potential and its negative derivative for frustrated beta sheet -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 - -FRUSTRATED_BETA -N 360 DEGREES - -1 0.0 -2.55809068762 0.0731724739818 -2 1.0 -2.63154144494 0.0737195744566 -3 2.0 -2.70551060968 0.0742089966437 -4 3.0 -2.77993963883 0.074639023134 -5 4.0 -2.85476830901 0.0750080115297 -6 5.0 -2.92993479441 0.0753144003899 -7 6.0 -3.00537575069 0.0755567150326 -8 7.0 -3.08102640456 0.0757335731758 -9 8.0 -3.15682064892 0.0758436903983 -10 9.0 -3.23269114341 0.075885885404 -11 10.0 -3.30856942003 0.0758590850738 -12 11.0 -3.38438599377 0.0757623292865 -13 12.0 -3.46007047791 0.0755947754951 -14 13.0 -3.53555170381 0.0753557030426 -15 14.0 -3.61075784476 0.0750445172025 -16 15.0 -3.68561654392 0.0746607529305 -17 16.0 -3.76005504566 0.0742040783151 -18 17.0 -3.83400033034 0.0736742977129 -19 18.0 -3.907379252 0.0730713545594 -20 19.0 -3.98011867868 0.0723953338429 -21 20.0 -4.0521456351 0.0716464642332 -22 21.0 -4.12338744726 0.0708251198546 -23 22.0 -4.19377188857 0.0699318216967 -24 23.0 -4.26322732737 0.0689672386556 -25 24.0 -4.33168287509 0.0679321881993 -26 25.0 -4.39906853508 0.0668276366524 -27 26.0 -4.46531535141 0.0656546990963 -28 27.0 -4.53035555742 0.0644146388823 -29 28.0 -4.59412272358 0.0631088667546 -30 29.0 -4.65655190431 0.061738939584 -31 30.0 -4.71757978327 0.0603065587109 -32 31.0 -4.77714481686 0.0588135679005 -33 32.0 -4.83518737548 0.057261950911 -34 33.0 -4.89164988211 0.0556538286799 -35 34.0 -4.94647694795 0.0539914561312 -36 35.0 -4.99961550465 0.0522772186102 -37 36.0 -5.05101493277 0.0505136279528 -38 37.0 -5.10062718621 0.048703318195 -39 38.0 -5.14840691207 0.0468490409338 -40 39.0 -5.19431156578 0.0449536603471 -41 40.0 -5.23830152101 0.0430201478838 -42 41.0 -5.28034017422 0.0410515766363 -43 42.0 -5.3203940433 0.0390511154063 -44 43.0 -5.35843286021 0.0370220224793 -45 44.0 -5.39442965726 0.0349676391193 -46 45.0 -5.4283608467 0.0328913828015 -47 46.0 -5.46020629342 0.0307967401964 -48 47.0 -5.48994938059 0.028687259923 -49 48.0 -5.51757706789 0.0265665450883 -50 49.0 -5.54307994213 0.0244382456298 -51 50.0 -5.56645226024 0.0223060504811 -52 51.0 -5.58769198425 0.0201736795783 -53 52.0 -5.60680080825 0.0180448757265 -54 53.0 -5.62378417713 0.0159233963481 -55 54.0 -5.63865129702 0.0138130051308 -56 55.0 -5.6514151374 0.0117174635982 -57 56.0 -5.66209242462 0.00964052262251 -58 57.0 -5.67070362704 0.00758591390103 -59 58.0 -5.67727293157 0.00555734141841 -60 59.0 -5.6818282117 0.00355847291538 -61 60.0 -5.68440098698 0.00159293138608 -62 61.0 -5.68502637408 -0.000335713374531 -63 62.0 -5.68374302934 -0.00222395315148 -64 63.0 -5.68059308309 -0.0040683495974 -65 64.0 -5.67562206565 -0.00586554240548 -66 65.0 -5.66887882528 -0.00761225734683 -67 66.0 -5.66041543813 -0.00930531415106 -68 67.0 -5.65028711044 -0.0109416342099 -69 68.0 -5.63855207307 -0.0125182480831 -70 69.0 -5.6252714687 -0.0140323027883 -71 70.0 -5.61050923182 -0.0154810688529 -72 71.0 -5.59433196178 -0.0168619471125 -73 72.0 -5.57680878923 -0.0181724752358 -74 73.0 -5.5580112361 -0.019410333958 -75 74.0 -5.53801306959 -0.0205733530082 -76 75.0 -5.51689015031 -0.0216595167121 -77 76.0 -5.49472027505 -0.0226669692568 -78 77.0 -5.47158301441 -0.0235940196022 -79 78.0 -5.44755954575 -0.0244391460249 -80 79.0 -5.42273248172 -0.0252010002837 -81 80.0 -5.3971856949 -0.0258784113929 -82 81.0 -5.37100413881 -0.0264703889936 -83 82.0 -5.34427366574 -0.0269761263135 -84 83.0 -5.31708084192 -0.0273950027051 -85 84.0 -5.28951276022 -0.0277265857564 -86 85.0 -5.26165685114 -0.0279706329651 -87 86.0 -5.23360069216 -0.0281270929735 -88 87.0 -5.20543181621 -0.0281961063563 -89 88.0 -5.17723751951 -0.0281780059613 -90 89.0 -5.14910466934 -0.0280733167983 -91 90.0 -5.12111951208 -0.0278827554757 -92 91.0 -5.09336748214 -0.0276072291861 -93 92.0 -5.06593301201 -0.0272478342399 -94 93.0 -5.0388993441 -0.026805854151 -95 94.0 -5.01234834466 -0.0262827572773 -96 95.0 -4.98636032033 -0.0256801940208 -97 96.0 -4.96101383762 -0.0249999935924 -98 97.0 -4.93638554598 -0.0242441603499 -99 98.0 -4.91255000457 -0.0234148697145 -100 99.0 -4.88957951348 -0.0225144636776 -101 100.0 -4.86754394953 -0.0215454459053 -102 101.0 -4.84651060724 -0.0205104764546 -103 102.0 -4.8265440452 -0.01941236611 -104 103.0 -4.80770593836 -0.0182540703564 -105 104.0 -4.79005493648 -0.0170386830008 -106 105.0 -4.77364652914 -0.0157694294583 -107 106.0 -4.7585329176 -0.0144496597171 -108 107.0 -4.74476289391 -0.0130828410011 -109 108.0 -4.73238172744 -0.0116725501446 -110 109.0 -4.72143105919 -0.0102224657007 -111 110.0 -4.71194880414 -0.00873635979846 -112 111.0 -4.70396906182 -0.0072180897712 -113 112.0 -4.69752203541 -0.00567158957449 -114 113.0 -4.69263395945 -0.00410086101469 -115 114.0 -4.68932703648 -0.00250996480925 -116 115.0 -4.68761938265 -0.000903011500147 -117 116.0 -4.68752498248 0.00071584775762 -118 117.0 -4.68905365291 0.00234243051027 -119 118.0 -4.69221101668 0.00397253239976 -120 119.0 -4.69699848518 0.00560193661579 -121 120.0 -4.70341325069 0.00722642338265 -122 121.0 -4.71144828821 0.00884177945771 -123 122.0 -4.72109236669 0.0104438076188 -124 123.0 -4.73233006984 0.0120283361174 -125 124.0 -4.74514182625 0.0135912280748 -126 125.0 -4.75950394898 0.0151283907985 -127 126.0 -4.77538868431 0.0166357849963 -128 127.0 -4.79276426974 0.0181094338658 -129 128.0 -4.81159500092 0.0195454320375 -130 129.0 -4.83184130754 0.0209399543498 -131 130.0 -4.8534598378 0.0222892644342 -132 131.0 -4.87640355143 0.0235897230915 -133 132.0 -4.90062182095 0.0248377964369 -134 133.0 -4.92606054096 0.0260300637961 -135 134.0 -4.95266224518 0.0271632253326 -136 135.0 -4.98036623096 0.028234109388 -137 136.0 -5.00910869107 0.0292396795182 -138 137.0 -5.03882285221 0.0301770412082 -139 138.0 -5.06943912022 0.0310434482505 -140 139.0 -5.10088523142 0.0318363087705 -141 140.0 -5.13308640979 0.0325531908865 -142 141.0 -5.16596552963 0.0331918279898 -143 142.0 -5.19944328334 0.0337501236332 -144 143.0 -5.23343835383 0.0342261560164 -145 144.0 -5.26786759123 0.0346181820585 -146 145.0 -5.30264619353 0.0349246410472 -147 146.0 -5.33768789051 0.0351441578585 -148 147.0 -5.37290513082 0.0352755457383 -149 148.0 -5.40820927152 0.0353178086401 -150 149.0 -5.4435107698 0.0352701431151 -151 150.0 -5.4787193763 0.0351319397498 -152 151.0 -5.51374432971 0.0349027841491 -153 152.0 -5.54849455206 0.0345824574643 -154 153.0 -5.58287884436 0.0341709364636 -155 154.0 -5.61680608206 0.0336683931487 -156 155.0 -5.65018540988 0.0330751939177 -157 156.0 -5.68292643563 0.0323918982779 -158 157.0 -5.71493942249 0.0316192571138 -159 158.0 -5.74613547931 0.0307582105139 -160 159.0 -5.77642674856 0.029809885165 -161 160.0 -5.80572659147 0.0287755913197 -162 161.0 -5.83394976986 0.0276568193473 -163 162.0 -5.86101262442 0.0264552358763 -164 163.0 -5.8868332488 0.025172679541 -165 164.0 -5.91133165941 0.0238111563427 -166 165.0 -5.93442996024 0.0223728346376 -167 166.0 -5.95605250261 0.0208600397671 -168 167.0 -5.97612603931 0.0192752483425 -169 168.0 -5.99457987285 0.0176210822011 -170 169.0 -6.01134599757 0.015900302049 -171 170.0 -6.02635923519 0.014115800807 -172 171.0 -6.03955736358 0.0122705966784 -173 172.0 -6.05088123845 0.0103678259555 -174 173.0 -6.0602749078 0.00841073558436 -175 174.0 -6.06768571866 0.00640267550713 -176 175.0 -6.0730644163 0.00434709080102 -177 176.0 -6.07636523524 0.00224751363529 -178 177.0 -6.07754598232 0.000107555066143 -179 178.0 -6.07656811141 -0.00206910330914 -180 179.0 -6.07339678973 -0.00427871781763 -181 180.0 -6.06800095563 -0.00651749127408 -182 181.0 -6.06035336781 -0.00878158162059 -183 182.0 -6.05043064586 -0.0110671106207 -184 183.0 -6.03821330204 -0.0133701725859 -185 184.0 -6.02368576439 -0.0156868431131 -186 185.0 -6.00683639108 -0.0180131878107 -187 186.0 -5.98765747603 -0.0203452709919 -188 187.0 -5.96614524589 -0.0226791643135 -189 188.0 -5.94229984843 -0.025010955339 -190 189.0 -5.91612533236 -0.0273367560054 -191 190.0 -5.88762961878 -0.0296527109716 -192 191.0 -5.85682446433 -0.0319550058299 -193 192.0 -5.82372541626 -0.0342398751598 -194 193.0 -5.78835175943 -0.0365036104045 -195 194.0 -5.75072645562 -0.0387425675516 -196 195.0 -5.71087607524 -0.0409531746008 -197 196.0 -5.66883072166 -0.0431319387984 -198 197.0 -5.62462394846 -0.0452754536249 -199 198.0 -5.57829266983 -0.0473804055171 -200 199.0 -5.5298770643 -0.0494435803104 -201 200.0 -5.47942047235 -0.0514618693867 -202 201.0 -5.42696928781 -0.0534322755136 -203 202.0 -5.37257284377 -0.055351918363 -204 203.0 -5.316283293 -0.0572180396955 -205 204.0 -5.25815548345 -0.059028008202 -206 205.0 -5.19824682901 -0.0607793239895 -207 206.0 -5.13661717604 -0.0624696227052 -208 207.0 -5.0733286659 -0.0640966792879 -209 208.0 -5.00844559393 -0.0656584113417 -210 209.0 -4.94203426529 -0.0671528821253 -211 210.0 -4.87416284794 -0.0685783031513 -212 211.0 -4.80490122327 -0.0699330363936 -213 212.0 -4.7343208347 -0.0712155960973 -214 213.0 -4.66249453466 -0.0724246501921 -215 214.0 -4.58949643037 -0.0735590213066 -216 215.0 -4.51540172879 -0.0746176873849 -217 216.0 -4.44028658118 -0.0755997819067 -218 217.0 -4.3642279276 -0.0765045937139 -219 218.0 -4.28730334182 -0.0773315664459 -220 219.0 -4.20959087694 -0.0780802975905 -221 220.0 -4.13116891218 -0.0787505371538 -222 221.0 -4.0521160012 -0.0793421859574 -223 222.0 -3.97251072229 -0.0798552935693 -224 223.0 -3.89243153076 -0.0802900558785 -225 224.0 -3.81195661404 -0.0806468123209 -226 225.0 -3.73116374964 -0.0809260427693 -227 226.0 -3.65013016636 -0.0811283640964 -228 227.0 -3.56893240921 -0.0812545264246 -229 228.0 -3.48764620813 -0.0813054090744 -230 229.0 -3.4063463509 -0.0812820162266 -231 230.0 -3.32510656064 -0.0811854723104 -232 231.0 -3.24399937793 -0.081017017134 -233 232.0 -3.16309604794 -0.0807780007742 -234 233.0 -3.08246641287 -0.0804698782381 -235 234.0 -3.00217880976 -0.0800942039176 -236 235.0 -2.92229997393 -0.079652625851 -237 236.0 -2.84289494829 -0.0791468798106 -238 237.0 -2.76402699866 -0.0785787832348 -239 238.0 -2.68575753514 -0.0779502290223 -240 239.0 -2.60814603984 -0.077263179207 -241 240.0 -2.53125000097 -0.0765196585342 -242 241.0 -2.4551248533 -0.0757217479546 -243 242.0 -2.37982392531 -0.0748715780578 -244 243.0 -2.30539839282 -0.073971322463 -245 244.0 -2.23189723927 -0.0730231911866 -246 245.0 -2.15936722267 -0.072029424007 -247 246.0 -2.0878528491 -0.0709922838436 -248 247.0 -2.01739635293 -0.0699140501714 -249 248.0 -1.94803768347 -0.0687970124882 -250 249.0 -1.87981449824 -0.0676434638537 -251 250.0 -1.81276216256 -0.0664556945194 -252 251.0 -1.74691375554 -0.0652359856651 -253 252.0 -1.68230008218 -0.0639866032624 -254 253.0 -1.61894969164 -0.0627097920793 -255 254.0 -1.55688890134 -0.0614077698443 -256 255.0 -1.49614182687 -0.0600827215855 -257 256.0 -1.43673041741 -0.05873679416 -258 257.0 -1.37867449659 -0.0573720909874 -259 258.0 -1.32199180845 -0.0559906670036 -260 259.0 -1.26669806833 -0.0545945238457 -261 260.0 -1.21280701853 -0.0531856052829 -262 261.0 -1.1603304883 -0.0517657929031 -263 262.0 -1.1092784581 -0.0503369020679 -264 263.0 -1.05965912771 -0.0489006781451 -265 264.0 -1.01147898802 -0.0474587930279 -266 265.0 -0.964742896092 -0.0460128419505 -267 266.0 -0.919454153297 -0.0445643406057 -268 267.0 -0.875614586172 -0.0431147225719 -269 268.0 -0.833224629688 -0.0416653370554 -270 269.0 -0.792283412613 -0.0402174469521 -271 270.0 -0.752788844664 -0.038772227232 -272 271.0 -0.714737705101 -0.0373307636499 -273 272.0 -0.67812573245 -0.0358940517831 -274 273.0 -0.642947715028 -0.0344629963972 -275 274.0 -0.609197581934 -0.0330384111393 -276 275.0 -0.576868494182 -0.0316210185584 -277 276.0 -0.545952935658 -0.0302114504483 -278 277.0 -0.51644280357 -0.0288102485125 -279 278.0 -0.488329498068 -0.0274178653447 -280 279.0 -0.461604010741 -0.0260346657211 -281 280.0 -0.436257011655 -0.0246609281969 -282 281.0 -0.412278934657 -0.023296847002 -283 282.0 -0.389660060626 -0.0219425342253 -284 283.0 -0.368390598407 -0.0205980222818 -285 284.0 -0.348460763137 -0.01926326665 -286 285.0 -0.329860851704 -0.0179381488715 -287 286.0 -0.312581315078 -0.0166224797996 -288 287.0 -0.296612827279 -0.015316003087 -289 288.0 -0.281946350734 -0.0140183988977 -290 289.0 -0.268573197826 -0.0127292878319 -291 290.0 -0.256485088408 -0.0114482350481 -292 291.0 -0.245674203109 -0.0101747545698 -293 292.0 -0.236133232246 -0.00890831375923 -294 293.0 -0.227855420178 -0.00764833794542 -295 294.0 -0.220834604976 -0.00639421518813 -296 295.0 -0.215065253253 -0.00514530116277 -297 296.0 -0.210542490065 -0.00390092414876 -298 297.0 -0.207262123775 -0.00266039010467 -299 298.0 -0.205220665805 -0.00142298781263 -300 299.0 -0.204415345223 -0.000187994074493 -301 300.0 -0.204844118104 0.00104532105779 -302 301.0 -0.206505671662 0.00227768903543 -303 302.0 -0.209399423126 0.0035098375675 -304 303.0 -0.213525513386 0.00474248539479 -305 304.0 -0.218884795423 0.00597633710062 -306 305.0 -0.225478817581 0.00721207797616 -307 306.0 -0.233309801737 0.00845036895769 -308 307.0 -0.242380616448 0.00969184165314 -309 308.0 -0.252694745185 0.0109370934746 -310 309.0 -0.264256249747 0.0121866828936 -311 310.0 -0.277069729013 0.0134411248358 -312 311.0 -0.291140273151 0.0147008862297 -313 312.0 -0.306473413467 0.0159663817261 -314 313.0 -0.323075068066 0.0172379696031 -315 314.0 -0.340951483513 0.018515947869 -316 315.0 -0.360109172702 0.0198005505798 -317 316.0 -0.380554849155 0.0210919443819 -318 317.0 -0.402295357987 0.0223902252933 -319 318.0 -0.425337603767 0.0236954157356 -320 319.0 -0.449688475549 0.0250074618263 -321 320.0 -0.475354769327 0.0263262309427 -322 321.0 -0.50234310819 0.0276515095659 -323 322.0 -0.530659860472 0.0289830014145 -324 323.0 -0.560311056174 0.0303203258736 -325 324.0 -0.59130230198 0.0316630167284 -326 325.0 -0.623638695141 0.0330105212056 -327 326.0 -0.657324736579 0.0343621993296 -328 327.0 -0.692364243488 0.0357173235955 -329 328.0 -0.728760261774 0.0370750789637 -330 329.0 -0.766514978659 0.0384345631765 -331 330.0 -0.805629635748 0.0397947873984 -332 331.0 -0.846104442913 0.04115467718 -333 332.0 -0.887938493289 0.042513073745 -334 333.0 -0.93112967973 0.0438687355968 -335 334.0 -0.975674613021 0.0452203404434 -336 335.0 -1.02156854218 0.0465664874361 -337 336.0 -1.06880527714 0.0479056997168 -338 337.0 -1.11737711415 0.0492364272675 -339 338.0 -1.16727476416 0.0505570500574 -340 339.0 -1.2184872845 0.051865881477 -341 340.0 -1.27100201415 0.0531611720525 -342 341.0 -1.32480451282 0.0544411134304 -343 342.0 -1.37987850417 0.055703842622 -344 343.0 -1.43620582346 0.0569474464963 -345 344.0 -1.49376636966 0.0581699665097 -346 345.0 -1.55253806258 0.05936940366 -347 346.0 -1.61249680493 0.0605437236497 -348 347.0 -1.67361644969 0.0616908622471 -349 348.0 -1.73586877296 0.0628087308273 -350 349.0 -1.79922345238 0.0638952220804 -351 350.0 -1.86364805137 0.0649482158688 -352 351.0 -1.92910800931 0.0659655852184 -353 352.0 -1.9955666377 0.066945202426 -354 353.0 -2.06298512258 0.0678849452658 -355 354.0 -2.13132253309 0.0687827032771 -356 355.0 -2.20053583647 0.0696363841147 -357 356.0 -2.27057991931 0.0704439199439 -358 357.0 -2.3414076153 0.0712032738621 -359 358.0 -2.41296973939 0.0719124463259 -360 359.0 -2.48521512832 0.072569481568 diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt deleted file mode 100644 index 185d03cf15..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt +++ /dev/null @@ -1,50 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. -# (Try using "run.in.min" and uncomment line below.) -# read_data system_after_min.data - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.025 -dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Keep the chaperonin fixed. Only let the protein move. - -fix fxlan proteins langevin 0.25 0.25 1.0 48279 -fix fxnve proteins nve - -# Notes: -# The temperature is in reduced units and is set to 0.25 -# which is the folding temperature for the frustrated protein -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, -# as it was in the paper. (Hopefully folding times should be similar.) -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 50 #(time interval for printing out "thermo" data) - -#restart 100000000 restart_nvt - -# Just run it long enough for it to collapse (not fold) -# (If you need to run it longer, then dump trajectory data less frequently.) -run 50000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt deleted file mode 100644 index fd7c2ba7d1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt +++ /dev/null @@ -1,32 +0,0 @@ -# This directory demonstrates how to run a short simulation of -# the "unfrustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# -# In this example, the protein is placed inside a repulsive sphere -# of radius 6.0 sigma which confines its motion. -# (This sphere is sometimes called the "chaperonin", because -# we were using it to model the crude behavior of a chaperonin cavity.) -# -# During this short simulation (run.in.nvt) the protein evolves -# from an unfolded initial conformation to the folded state. -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh deleted file mode 100755 index 45bd2d451d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_ubuntu" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh deleted file mode 100755 index 042f73a287..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh +++ /dev/null @@ -1,24 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - cp -r table*.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg deleted file mode 100644 index a0da344db5..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=105tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=105tau_LR.jpg deleted file mode 100644 index a1aa5bd855..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=105tau_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt deleted file mode 100644 index 0dc1f5dd05..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated.lt +++ /dev/null @@ -1,255 +0,0 @@ -# This file defines a pair of coarse-grained protein models used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) - - -1beadUnfrustrated { - - # Note: the "unfrustrated" model is kind of funny looking. (My apologies.) - - # There are 3 atom types (referred to above as B, L, and N) - # Define their masses: - - write_once("Data Masses") { - @atom:B 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -1.3969548 1.7525716 -0.28565118 - $atom:a2 $mol @atom:B 0.0 -0.66847917 1.0738923 -0.39651074 - $atom:a3 $mol @atom:L 0.0 -0.16610379 1.0893417 0.44519456 - $atom:a4 $mol @atom:B 0.0 0.42244126 0.35006314 0.15979926 - $atom:a5 $mol @atom:L 0.0 1.2844393 0.55103218 0.64505356 - $atom:a6 $mol @atom:N 0.0 1.9703715 0.37775946 -0.05267634 - $atom:a7 $mol @atom:N 0.0 2.574926 -0.30399114 0.34330503 - $atom:a8 $mol @atom:N 0.0 2.029546 -1.1256647 0.19829852 - $atom:a9 $mol @atom:B 0.0 1.0936146 -0.76054936 0.1043528 - $atom:a10 $mol @atom:L 0.0 0.74888247 -0.81165991 1.0334863 - $atom:a11 $mol @atom:B 0.0 -0.069536333 -0.26815389 0.94356636 - $atom:a12 $mol @atom:L 0.0 -0.65671052 -0.522532 1.7113065 - $atom:a13 $mol @atom:N 0.0 -1.5278507 -0.10774689 1.4611921 - $atom:a14 $mol @atom:L 0.0 -2.1958878 -0.8403146 1.5521738 - $atom:a15 $mol @atom:N 0.0 -2.6058074 -0.86553455 0.64397232 - $atom:a16 $mol @atom:N 0.0 -1.8447588 -1.1286421 0.042924693 - $atom:a17 $mol @atom:N 0.0 -1.5328721 -0.28576244 -0.40564841 - $atom:a18 $mol @atom:B 0.0 -0.69593879 0.027664412 0.064884008 - $atom:a19 $mol @atom:B 0.0 0.0026517494 -0.66355162 -0.11470678 - $atom:a20 $mol @atom:L 0.0 -0.35479285 -1.2282381 -0.86455878 - $atom:a21 $mol @atom:L 0.0 -0.60202976 -0.47829758 -1.4411001 - $atom:a22 $mol @atom:B 0.0 -0.14616501 0.20157397 -0.87098365 - $atom:a23 $mol @atom:B 0.0 0.7755198 -0.14153019 -0.76838748 - $atom:a24 $mol @atom:L 0.0 1.2465693 0.19738595 -1.5794731 - $atom:a25 $mol @atom:L 0.0 0.77604792 1.0612244 -1.637442 - $atom:a26 $mol @atom:B 0.0 0.44801303 1.1110219 -0.6900789 - $atom:a27 $mol @atom:L 0.0 1.0908651 1.7386382 -0.24229241 - } - - # bond-ID bond-Type atom-ID atom-ID - - write("Data Bonds") { - $bond:b1 @bond:backbone $atom:a1 $atom:a2 - $bond:b2 @bond:backbone $atom:a2 $atom:a3 - $bond:b3 @bond:backbone $atom:a3 $atom:a4 - $bond:b4 @bond:backbone $atom:a4 $atom:a5 - $bond:b5 @bond:backbone $atom:a5 $atom:a6 - $bond:b6 @bond:backbone $atom:a6 $atom:a7 - $bond:b7 @bond:backbone $atom:a7 $atom:a8 - $bond:b8 @bond:backbone $atom:a8 $atom:a9 - $bond:b9 @bond:backbone $atom:a9 $atom:a10 - $bond:b10 @bond:backbone $atom:a10 $atom:a11 - $bond:b11 @bond:backbone $atom:a11 $atom:a12 - $bond:b12 @bond:backbone $atom:a12 $atom:a13 - $bond:b13 @bond:backbone $atom:a13 $atom:a14 - $bond:b14 @bond:backbone $atom:a14 $atom:a15 - $bond:b15 @bond:backbone $atom:a15 $atom:a16 - $bond:b16 @bond:backbone $atom:a16 $atom:a17 - $bond:b17 @bond:backbone $atom:a17 $atom:a18 - $bond:b18 @bond:backbone $atom:a18 $atom:a19 - $bond:b19 @bond:backbone $atom:a19 $atom:a20 - $bond:b20 @bond:backbone $atom:a20 $atom:a21 - $bond:b21 @bond:backbone $atom:a21 $atom:a22 - $bond:b22 @bond:backbone $atom:a22 $atom:a23 - $bond:b23 @bond:backbone $atom:a23 $atom:a24 - $bond:b24 @bond:backbone $atom:a24 $atom:a25 - $bond:b25 @bond:backbone $atom:a25 $atom:a26 - $bond:b26 @bond:backbone $atom:a26 $atom:a27 - } - - # (3-body) Angles are specified below - - # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. - # (These interactions are not determined by atom type.) - # - # Note that some quartets of atoms are listed because their - # potentials contain multiple terms in the Fourier expansion. - # (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!) - # - # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID - - write("Data Dihedrals") { - $dihedral:d1a @dihedral:beta1 $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d1b @dihedral:beta2 $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d2a @dihedral:beta1 $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d2b @dihedral:beta2 $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d3a @dihedral:beta1 $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d3b @dihedral:beta2 $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d4a @dihedral:beta1 $atom:a4 $atom:a5 $atom:a6 $atom:a7 - $dihedral:d4b @dihedral:beta2 $atom:a4 $atom:a5 $atom:a6 $atom:a7 - $dihedral:d5 @dihedral:turn1 $atom:a5 $atom:a6 $atom:a7 $atom:a8 - $dihedral:d6 @dihedral:turn2 $atom:a6 $atom:a7 $atom:a8 $atom:a9 - $dihedral:d7 @dihedral:turn3 $atom:a7 $atom:a8 $atom:a9 $atom:a10 - $dihedral:d8a @dihedral:beta1 $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d8b @dihedral:beta2 $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d9a @dihedral:beta1 $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d9b @dihedral:beta2 $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d10a @dihedral:beta1 $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d10b @dihedral:beta2 $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d11a @dihedral:beta1 $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d11b @dihedral:beta2 $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d12a @dihedral:beta1 $atom:a12 $atom:a13 $atom:a14 $atom:a15 - $dihedral:d12b @dihedral:beta2 $atom:a12 $atom:a13 $atom:a14 $atom:a15 - $dihedral:d13 @dihedral:turn4 $atom:a13 $atom:a14 $atom:a15 $atom:a16 - $dihedral:d14 @dihedral:turn5 $atom:a14 $atom:a15 $atom:a16 $atom:a17 - $dihedral:d15a @dihedral:alpha1 $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d15b @dihedral:alpha2 $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d16a @dihedral:alpha1 $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d16b @dihedral:alpha2 $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d17a @dihedral:alpha1 $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d17b @dihedral:alpha2 $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d18a @dihedral:alpha1 $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d18b @dihedral:alpha2 $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d19a @dihedral:alpha1 $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d19b @dihedral:alpha2 $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d20a @dihedral:alpha1 $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d20b @dihedral:alpha2 $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d21a @dihedral:alpha1 $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d21b @dihedral:alpha2 $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d22a @dihedral:alpha1 $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d22b @dihedral:alpha2 $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d23a @dihedral:alpha1 $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d23b @dihedral:alpha2 $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d24a @dihedral:alpha1 $atom:a24 $atom:a25 $atom:a26 $atom:a27 - $dihedral:d24b @dihedral:alpha2 $atom:a24 $atom:a25 $atom:a26 $atom:a27 - } - - # All consecutively bonded triplets of atoms same 3-body bond-angle - # interaction parameters. Of coarse, we could specify them all explicitly - # (as we did for the dihedrals above), but I wanted to show how to specify - # angles by atom type instead. (You can do this for dihedrals & impropers - # also.) - - # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # (The "*" is a wildcard character. I use "*" to denote any atom-type or - # bond-type which is defined within the current namespace: 1beadUnfrustrated) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 - pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 - pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 - } - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond-Type bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 100.0 1.0 - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # angle-Type anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 13.3333333333 105.0 - } - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - # dihedral_coeff dihedralType dihedralstylename K n d w - # ("w" is the weight for 1-4 pair interactions, which we set to 0) - - # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d - # parameters. I'm hoping this will be fixed eventually. - - write_once("In Settings") { - # Correct version: - #dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57.2957795 0.0 - # Replacing with - dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57 0.0 - # Correct version: - #dihedral_coeff @dihedral:alpha2 charmm 0.375 2 114.591559 0.0 - # Replacing with - dihedral_coeff @dihedral:alpha2 charmm 0.375 2 115 0.0 - dihedral_coeff @dihedral:beta1 charmm -1.5 1 180 0.0 - dihedral_coeff @dihedral:beta2 charmm 0.375 2 360 0.0 - dihedral_coeff @dihedral:turn1 charmm -3.0 1 90 0.0 - # Correct version: - # dihedral_coeff @dihedral:turn2 charmm -3.0 1 11.4591559 0.0 - # Replacing with - dihedral_coeff @dihedral:turn2 charmm -3.0 1 11 0.0 - dihedral_coeff @dihedral:turn3 charmm -3.0 1 -90 0.0 - dihedral_coeff @dihedral:turn4 charmm 0.0 1 0 0.0 - dihedral_coeff @dihedral:turn5 charmm 0.0 1 0 0.0 - } - - write_once("In Settings") { - # Optional: define the atoms in the "proteins" group - group proteins type @atom:B - group proteins type @atom:L - group proteins type @atom:N - } - - # LAMMPS has many available force field styles (and atom styles). - # Here, we pick the ones which work well for this molecular model: - - write_once("In Init") { - # --- Default options for the "1BeadUnfrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - -} # 1beadUnfrustrated - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt deleted file mode 100644 index cbc8fe217c..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/1beadUnfrustrated_variants.lt +++ /dev/null @@ -1,45 +0,0 @@ -import "1beadUnfrustrated.lt" - - -# Alternate starting conformation (same molecule): - - -1beadUnfolded inherits 1beadUnfrustrated { - - # This molecule "inherits" all of its features from "1beadUnfrustrated" - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 - $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 - $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 - $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 - $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 - $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 - $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 - $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 - $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 - $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 - $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 - $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 - $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 - $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 - $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 - $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 - $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 - $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 - $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 - $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 - $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 - $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 - $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 - $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 - $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 - $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 - $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 - } - -} # 1beadUnfolded - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt deleted file mode 100644 index 8266d2a898..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/chaperonin.lt +++ /dev/null @@ -1,41 +0,0 @@ -# Here we define a trivial molecule containing only one particle. - -Chaperonin { - - # atomID molID atomType charge x y z - - write("Data Atoms") { - $atom:C $mol @atom:C 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:C 100.0 - } - - write_once("In Settings") { - # If for some reason there are multiple chaperones present, - # I assume that they interact repulsively (hence, L=0) - # i j epsilon sigma K L - - pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 6.0 1 0 - - # Optional: define the atoms in the "chaperonins" group: - # (Defining a group for the chaperone makes it easy to immobilize it later.) - - group chaperonins type @atom:C - } - - - # Specify which pair_styles, and atom styles work well with - # this model. (Again this can be overridden later.) - - write_once("In Init") { - units lj - atom_style full - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0 - } - -} # Chaperonin - -# We have not specified how this particle interacts with other particles -# besides itself. Later on you must do this. diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py deleted file mode 100755 index 4c787de565..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables/calc_chaperone_table.py +++ /dev/null @@ -1,87 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between atoms in the -# protein and a chaperone provided in the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# This is stored in a tabulated force field with a singularity at a distance R. -# -# To calculate the table for interaction between -# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181 -# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 6.0 0.0 0.0 5.9 1181 -# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True -# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 3.0 0.0 3.1 8.0 981 True - -from math import * -import sys - -def U(r, eps, sigma, R, h): - #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h)) - # Formula is undefined at r=0, but you can take the limit: - if r <= 0: - return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0) - - h*pow((sigma/R), 6.0)) - xp = sigma/(r+R) - xm = sigma/(r-R) - term10 = pow(xm, 10.0) - pow(xp, 10.0) - term4 = pow(xm, 4.0) - pow(xp, 4.0) - return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4) - -def F(r, eps, sigma, R, h): - # Formula is undefined at r=0, but you can take the limit: - if r <= 0: - return 0.0 - product_term_a = U(r, eps, sigma, R, h) / r - ixp = (r+R)/sigma - ixm = (r-R)/sigma - dix_dr = 1.0/sigma - term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0)) - term4 = (4.0/sigma)*(pow(ixm, -5.0) - pow(ixp, -5.0)) - product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4) - return product_term_a + product_term_b - - -class InputError(Exception): - """ A generic exception object containing a string for error reporting. - - """ - def __init__(self, err_msg): - self.err_msg = err_msg - def __str__(self): - return self.err_msg - def __repr__(self): - return str(self) - -if len(sys.argv) < 8: - sys.stderr.write("Error: expected 7 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n") - sys.exit(-1) - -epsilon = float(sys.argv[1]) -sigma = float(sys.argv[2]) -R = float(sys.argv[3]) -h = float(sys.argv[4]) -rmin = float(sys.argv[5]) -rmax = float(sys.argv[6]) -N = int(sys.argv[7]) - -subtract_Urcut = False -if len(sys.argv) == 9: - subtract_Urcut = True -rcut = rmax - -for i in range(0,N): - r = rmin + i*(rmax-rmin)/(N-1) - U_r = U(r, epsilon, sigma, R, h) - F_r = F(r, epsilon, sigma, R, h) - if subtract_Urcut: - U_r -= U(rcut, epsilon, sigma, R, h) - if (r >= rcut) or (i==N-1): - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt deleted file mode 100644 index d8781c26f5..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/system.lt +++ /dev/null @@ -1,45 +0,0 @@ -write_once("Data Boundary") { - 0.0 20.0 xlo xhi - 0.0 20.0 ylo yhi - 0.0 20.0 zlo zhi -} - - -import "chaperonin.lt" -import "1beadUnfrustrated_variants.lt" - - -chaperinin = new Chaperonin # (hollow chaperonin, encloses protein) -protein = new 1beadUnfolded # (unfolded conformation, unfrustrated protein) - - - -# Now define interactions between the "c" atom in the -# chaperone and the "B", "L", "N" atoms in the protein: - -write_once("In Settings") { - pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B table table_chaperonin_h=0.dat CH_H0 - pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/L table table_chaperonin_h=0.dat CH_H0 - pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/N table table_chaperonin_h=0.dat CH_H0 - # Note: In this example, the chaperone is playing the role of a repulsive wall - # (confinement). To use a sticky chaperonin, replace the first line with this: - # pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B table table_chaperonin_h=0.475.dat CH_H0.475 -} - - - -# LAMMPS has many available force field styles (and atom styles). -# Here, we pick the ones which work well for this molecular model: - -write_once("In Init") { - # --- Default options for the "1BeadUnfrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) -} diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat deleted file mode 100644 index 675d228a90..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.475.dat +++ /dev/null @@ -1,1188 +0,0 @@ -# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475). -# LAMMPS would crash unless I set the minimum radius to a positive value (not 0) - -CH_H0.475 -N 1181 R 0.00000000001 5.9 - -1 0.00000000001 -0.018422088583 0.0 -2 0.005 -0.0184221525389 2.55824082873e-05 -3 0.01 -0.0184223444081 5.11654127471e-05 -4 0.015 -0.018422664195 7.67496107175e-05 -5 0.02 -0.0184231119071 0.000102335598797 -6 0.025 -0.018423687555 0.000127923973785 -7 0.03 -0.0184243911519 0.000153515332637 -8 0.035 -0.0184252227143 0.000179110272379 -9 0.04 -0.0184261822615 0.000204709390236 -10 0.045 -0.0184272698161 0.000230313283607 -11 0.05 -0.0184284854033 0.000255922550119 -12 0.055 -0.0184298290516 0.000281537787625 -13 0.06 -0.0184313007922 0.000307159594253 -14 0.065 -0.0184329006595 0.000332788568419 -15 0.07 -0.0184346286908 0.000358425308862 -16 0.075 -0.0184364849265 0.000384070414671 -17 0.08 -0.0184384694099 0.000409724485298 -18 0.085 -0.0184405821873 0.000435388120601 -19 0.09 -0.018442823308 0.000461061920867 -20 0.095 -0.0184451928244 0.000486746486835 -21 0.1 -0.0184476907918 0.000512442419724 -22 0.105 -0.0184503172686 0.00053815032126 -23 0.11 -0.018453072316 0.000563870793707 -24 0.115 -0.0184559559985 0.00058960443989 -25 0.12 -0.0184589683834 0.000615351863219 -26 0.125 -0.0184621095411 0.000641113667723 -27 0.13 -0.018465379545 0.000666890458074 -28 0.135 -0.0184687784716 0.000692682839612 -29 0.14 -0.0184723064004 0.000718491418378 -30 0.145 -0.0184759634138 0.000744316801133 -31 0.15 -0.0184797495974 0.000770159595394 -32 0.155 -0.0184836650398 0.000796020409456 -33 0.16 -0.0184877098326 0.000821899852421 -34 0.165 -0.0184918840704 0.000847798534223 -35 0.17 -0.018496187851 0.000873717065662 -36 0.175 -0.0185006212752 0.000899656058423 -37 0.18 -0.0185051844467 0.000925616125112 -38 0.185 -0.0185098774726 0.000951597879278 -39 0.19 -0.0185147004627 0.000977601935442 -40 0.195 -0.0185196535301 0.00100362890913 -41 0.2 -0.018524736791 0.00102967941688 -42 0.205 -0.0185299503645 0.00105575407632 -43 0.21 -0.018535294373 0.00108185350613 -44 0.215 -0.0185407689419 0.00110797832612 -45 0.22 -0.0185463741997 0.00113412915723 -46 0.225 -0.0185521102779 0.00116030662158 -47 0.23 -0.0185579773113 0.00118651134249 -48 0.235 -0.0185639754378 0.00121274394448 -49 0.24 -0.0185701047983 0.00123900505337 -50 0.245 -0.0185763655369 0.00126529529622 -51 0.25 -0.0185827578008 0.00129161530144 -52 0.255 -0.0185892817405 0.00131796569874 -53 0.26 -0.0185959375095 0.00134434711924 -54 0.265 -0.0186027252645 0.00137076019543 -55 0.27 -0.0186096451653 0.00139720556125 -56 0.275 -0.018616697375 0.00142368385209 -57 0.28 -0.0186238820597 0.00145019570482 -58 0.285 -0.018631199389 0.00147674175783 -59 0.29 -0.0186386495354 0.00150332265107 -60 0.295 -0.0186462326747 0.00152993902605 -61 0.3 -0.0186539489859 0.00155659152589 -62 0.305 -0.0186617986512 0.00158328079535 -63 0.31 -0.0186697818562 0.00161000748085 -64 0.315 -0.0186778987894 0.00163677223051 -65 0.32 -0.018686149643 0.00166357569418 -66 0.325 -0.018694534612 0.00169041852345 -67 0.33 -0.0187030538949 0.00171730137172 -68 0.335 -0.0187117076935 0.0017442248942 -69 0.34 -0.0187204962128 0.00177118974793 -70 0.345 -0.018729419661 0.00179819659187 -71 0.35 -0.0187384782498 0.00182524608685 -72 0.355 -0.018747672194 0.00185233889566 -73 0.36 -0.018757001712 0.00187947568307 -74 0.365 -0.0187664670253 0.00190665711585 -75 0.37 -0.0187760683587 0.0019338838628 -76 0.375 -0.0187858059405 0.00196115659479 -77 0.38 -0.0187956800024 0.00198847598479 -78 0.385 -0.0188056907793 0.00201584270792 -79 0.39 -0.0188158385095 0.00204325744145 -80 0.395 -0.0188261234348 0.00207072086484 -81 0.4 -0.0188365458004 0.00209823365979 -82 0.405 -0.0188471058549 0.00212579651027 -83 0.41 -0.0188578038501 0.00215341010252 -84 0.415 -0.0188686400416 0.00218107512514 -85 0.42 -0.0188796146882 0.00220879226907 -86 0.425 -0.0188907280523 0.00223656222766 -87 0.43 -0.0189019803997 0.00226438569667 -88 0.435 -0.0189133719996 0.00229226337435 -89 0.44 -0.0189249031249 0.00232019596142 -90 0.445 -0.0189365740519 0.00234818416114 -91 0.45 -0.0189483850604 0.00237622867935 -92 0.455 -0.0189603364338 0.00240433022447 -93 0.46 -0.0189724284589 0.00243248950756 -94 0.465 -0.0189846614263 0.00246070724235 -95 0.47 -0.0189970356299 0.00248898414528 -96 0.475 -0.0190095513675 0.00251732093553 -97 0.48 -0.0190222089403 0.00254571833504 -98 0.485 -0.0190350086531 0.00257417706858 -99 0.49 -0.0190479508144 0.00260269786377 -100 0.495 -0.0190610357364 0.00263128145108 -101 0.5 -0.0190742637348 0.00265992856393 -102 0.505 -0.0190876351291 0.0026886399387 -103 0.51 -0.0191011502425 0.00271741631474 -104 0.515 -0.0191148094019 0.00274625843445 -105 0.52 -0.0191286129377 0.00277516704329 -106 0.525 -0.0191425611844 0.00280414288981 -107 0.53 -0.0191566544799 0.00283318672573 -108 0.535 -0.0191708931662 0.00286229930593 -109 0.54 -0.0191852775888 0.00289148138852 -110 0.545 -0.0191998080972 0.00292073373487 -111 0.55 -0.0192144850445 0.00295005710962 -112 0.555 -0.0192293087879 0.00297945228079 -113 0.56 -0.0192442796883 0.00300892001972 -114 0.565 -0.0192593981104 0.00303846110121 -115 0.57 -0.0192746644228 0.00306807630348 -116 0.575 -0.0192900789982 0.00309776640827 -117 0.58 -0.0193056422131 0.00312753220084 -118 0.585 -0.0193213544477 0.00315737447002 -119 0.59 -0.0193372160865 0.00318729400826 -120 0.595 -0.0193532275179 0.00321729161167 -121 0.6 -0.0193693891341 0.00324736808004 -122 0.605 -0.0193857013315 0.00327752421692 -123 0.61 -0.0194021645104 0.00330776082963 -124 0.615 -0.0194187790753 0.00333807872931 -125 0.62 -0.0194355454345 0.00336847873097 -126 0.625 -0.0194524640008 0.00339896165353 -127 0.63 -0.0194695351906 0.00342952831985 -128 0.635 -0.0194867594249 0.00346017955681 -129 0.64 -0.0195041371285 0.00349091619529 -130 0.645 -0.0195216687306 0.00352173907028 -131 0.65 -0.0195393546644 0.00355264902089 -132 0.655 -0.0195571953673 0.0035836468904 -133 0.66 -0.0195751912812 0.0036147335263 -134 0.665 -0.019593342852 0.00364590978035 -135 0.67 -0.0196116505298 0.00367717650862 -136 0.675 -0.0196301147693 0.00370853457151 -137 0.68 -0.0196487360292 0.00373998483385 -138 0.685 -0.0196675147727 0.0037715281649 -139 0.69 -0.0196864514674 0.00380316543841 -140 0.695 -0.0197055465851 0.00383489753267 -141 0.7 -0.0197248006022 0.00386672533057 -142 0.705 -0.0197442139994 0.00389864971962 -143 0.71 -0.0197637872619 0.00393067159203 -144 0.715 -0.0197835208793 0.00396279184472 -145 0.72 -0.0198034153458 0.00399501137941 -146 0.725 -0.0198234711601 0.00402733110266 -147 0.73 -0.0198436888254 0.00405975192588 -148 0.735 -0.0198640688494 0.00409227476545 -149 0.74 -0.0198846117446 0.00412490054269 -150 0.745 -0.0199053180279 0.004157630184 -151 0.75 -0.0199261882211 0.00419046462082 -152 0.755 -0.0199472228503 0.00422340478976 -153 0.76 -0.0199684224468 0.00425645163261 -154 0.765 -0.019989787546 0.00428960609639 -155 0.77 -0.0200113186887 0.00432286913342 -156 0.775 -0.0200330164199 0.00435624170138 -157 0.78 -0.0200548812898 0.00438972476334 -158 0.785 -0.0200769138533 0.00442331928783 -159 0.79 -0.0200991146701 0.00445702624889 -160 0.795 -0.0201214843048 0.00449084662613 -161 0.8 -0.020144023327 0.00452478140479 -162 0.805 -0.0201667323112 0.00455883157576 -163 0.81 -0.0201896118368 0.0045929981357 -164 0.815 -0.0202126624882 0.00462728208704 -165 0.82 -0.020235884855 0.00466168443808 -166 0.825 -0.0202592795316 0.00469620620299 -167 0.83 -0.0202828471177 0.00473084840195 -168 0.835 -0.0203065882181 0.00476561206114 -169 0.84 -0.0203305034425 0.00480049821283 -170 0.845 -0.0203545934061 0.00483550789544 -171 0.85 -0.0203788587291 0.00487064215359 -172 0.855 -0.020403300037 0.00490590203817 -173 0.86 -0.0204279179606 0.00494128860638 -174 0.865 -0.020452713136 0.00497680292184 -175 0.87 -0.0204776862045 0.00501244605461 -176 0.875 -0.020502837813 0.00504821908124 -177 0.88 -0.0205281686136 0.00508412308491 -178 0.885 -0.020553679264 0.00512015915539 -179 0.89 -0.0205793704271 0.0051563283892 -180 0.895 -0.0206052427716 0.0051926318896 -181 0.9 -0.0206312969716 0.00522907076671 -182 0.905 -0.0206575337068 0.00526564613755 -183 0.91 -0.0206839536624 0.00530235912611 -184 0.915 -0.0207105575293 0.00533921086343 -185 0.92 -0.0207373460042 0.00537620248763 -186 0.925 -0.0207643197892 0.00541333514403 -187 0.93 -0.0207914795926 0.0054506099852 -188 0.935 -0.020818826128 0.00548802817101 -189 0.94 -0.0208463601151 0.00552559086871 -190 0.945 -0.0208740822795 0.00556329925304 -191 0.95 -0.0209019933525 0.00560115450624 -192 0.955 -0.0209300940713 0.00563915781816 -193 0.96 -0.0209583851794 0.00567731038631 -194 0.965 -0.020986867426 0.00571561341599 -195 0.97 -0.0210155415663 0.00575406812027 -196 0.975 -0.021044408362 0.00579267572016 -197 0.98 -0.0210734685804 0.00583143744461 -198 0.985 -0.0211027229954 0.00587035453065 -199 0.99 -0.0211321723867 0.00590942822342 -200 0.995 -0.0211618175407 0.00594865977625 -201 1.0 -0.0211916592497 0.00598805045079 -202 1.005 -0.0212216983125 0.00602760151701 -203 1.01 -0.0212519355343 0.00606731425336 -204 1.015 -0.0212823717267 0.00610718994679 -205 1.02 -0.0213130077075 0.00614722989286 -206 1.025 -0.0213438443015 0.00618743539581 -207 1.03 -0.0213748823396 0.00622780776866 -208 1.035 -0.0214061226595 0.00626834833326 -209 1.04 -0.0214375661055 0.00630905842043 -210 1.045 -0.0214692135285 0.00634993936999 -211 1.05 -0.0215010657862 0.00639099253086 -212 1.055 -0.0215331237431 0.00643221926118 -213 1.06 -0.0215653882704 0.00647362092835 -214 1.065 -0.0215978602462 0.00651519890914 -215 1.07 -0.0216305405556 0.0065569545898 -216 1.075 -0.0216634300906 0.00659888936611 -217 1.08 -0.0216965297501 0.00664100464349 -218 1.085 -0.0217298404402 0.00668330183711 -219 1.09 -0.0217633630741 0.00672578237194 -220 1.095 -0.0217970985719 0.00676844768288 -221 1.1 -0.0218310478613 0.00681129921484 -222 1.105 -0.0218652118769 0.00685433842285 -223 1.11 -0.0218995915607 0.00689756677211 -224 1.115 -0.0219341878623 0.00694098573816 -225 1.12 -0.0219690017383 0.0069845968069 -226 1.125 -0.022004034153 0.00702840147476 -227 1.13 -0.0220392860782 0.00707240124874 -228 1.135 -0.0220747584932 0.00711659764655 -229 1.14 -0.0221104523849 0.00716099219671 -230 1.145 -0.022146368748 0.00720558643861 -231 1.15 -0.0221825085847 0.00725038192267 -232 1.155 -0.0222188729052 0.00729538021041 -233 1.16 -0.0222554627274 0.00734058287457 -234 1.165 -0.0222922790772 0.0073859914992 -235 1.17 -0.0223293229884 0.0074316076798 -236 1.175 -0.0223665955026 0.0074774330234 -237 1.18 -0.0224040976699 0.00752346914866 -238 1.185 -0.0224418305481 0.00756971768601 -239 1.19 -0.0224797952035 0.00761618027777 -240 1.195 -0.0225179927104 0.00766285857821 -241 1.2 -0.0225564241516 0.00770975425373 -242 1.205 -0.0225950906181 0.00775686898291 -243 1.21 -0.0226339932093 0.00780420445668 -244 1.215 -0.0226731330334 0.00785176237842 -245 1.22 -0.0227125112067 0.00789954446406 -246 1.225 -0.0227521288545 0.00794755244222 -247 1.23 -0.0227919871105 0.00799578805433 -248 1.235 -0.0228320871174 0.00804425305474 -249 1.24 -0.0228724300263 0.00809294921086 -250 1.245 -0.0229130169977 0.00814187830327 -251 1.25 -0.0229538492006 0.00819104212586 -252 1.255 -0.0229949278132 0.00824044248594 -253 1.26 -0.0230362540227 0.00829008120437 -254 1.265 -0.0230778290255 0.00833996011571 -255 1.27 -0.0231196540273 0.00839008106834 -256 1.275 -0.0231617302427 0.00844044592457 -257 1.28 -0.0232040588961 0.00849105656081 -258 1.285 -0.0232466412211 0.00854191486768 -259 1.29 -0.0232894784608 0.00859302275016 -260 1.295 -0.0233325718678 0.00864438212772 -261 1.3 -0.0233759227044 0.00869599493446 -262 1.305 -0.0234195322428 0.00874786311924 -263 1.31 -0.0234634017645 0.00879998864585 -264 1.315 -0.0235075325614 0.00885237349313 -265 1.32 -0.023551925935 0.00890501965511 -266 1.325 -0.0235965831968 0.00895792914117 -267 1.33 -0.0236415056686 0.00901110397621 -268 1.335 -0.0236866946822 0.00906454620074 -269 1.34 -0.0237321515797 0.00911825787107 -270 1.345 -0.0237778777135 0.00917224105947 -271 1.35 -0.0238238744463 0.00922649785429 -272 1.355 -0.0238701431515 0.00928103036016 -273 1.36 -0.023916685213 0.00933584069811 -274 1.365 -0.0239635020251 0.00939093100572 -275 1.37 -0.0240105949932 0.00944630343733 -276 1.375 -0.0240579655333 0.00950196016416 -277 1.38 -0.0241056150724 0.00955790337448 -278 1.385 -0.0241535450482 0.00961413527379 -279 1.39 -0.0242017569099 0.00967065808498 -280 1.395 -0.0242502521177 0.00972747404847 -281 1.4 -0.0242990321428 0.00978458542245 -282 1.405 -0.024348098468 0.00984199448296 -283 1.41 -0.0243974525876 0.00989970352414 -284 1.415 -0.0244470960071 0.00995771485838 -285 1.42 -0.0244970302439 0.0100160308165 -286 1.425 -0.0245472568269 0.0100746537479 -287 1.43 -0.0245977772969 0.0101335860207 -288 1.435 -0.0246485932066 0.0101928300222 -289 1.44 -0.0246997061207 0.0102523881586 -290 1.445 -0.0247511176158 0.0103122628557 -291 1.45 -0.0248028292809 0.0103724565585 -292 1.455 -0.0248548427172 0.010432971732 -293 1.46 -0.0249071595382 0.0104938108611 -294 1.465 -0.0249597813699 0.0105549764506 -295 1.47 -0.025012709851 0.0106164710259 -296 1.475 -0.0250659466327 0.0106782971325 -297 1.48 -0.0251194933791 0.010740457337 -298 1.485 -0.0251733517672 0.0108029542267 -299 1.49 -0.0252275234869 0.0108657904101 -300 1.495 -0.0252820102412 0.010928968517 -301 1.5 -0.0253368137464 0.0109924911986 -302 1.505 -0.0253919357319 0.0110563611281 -303 1.51 -0.0254473779409 0.0111205810005 -304 1.515 -0.0255031421297 0.0111851535329 -305 1.52 -0.0255592300685 0.0112500814649 -306 1.525 -0.0256156435413 0.0113153675588 -307 1.53 -0.0256723843457 0.0113810145995 -308 1.535 -0.0257294542935 0.0114470253952 -309 1.54 -0.0257868552106 0.0115134027773 -310 1.545 -0.025844588937 0.0115801496006 -311 1.55 -0.0259026573272 0.0116472687439 -312 1.555 -0.0259610622498 0.0117147631099 -313 1.56 -0.0260198055885 0.0117826356253 -314 1.565 -0.0260788892413 0.0118508892417 -315 1.57 -0.0261383151211 0.011919526935 -316 1.575 -0.0261980851557 0.0119885517064 -317 1.58 -0.0262582012883 0.0120579665821 -318 1.585 -0.0263186654768 0.0121277746138 -319 1.59 -0.0263794796948 0.012197978879 -320 1.595 -0.0264406459312 0.012268582481 -321 1.6 -0.0265021661904 0.0123395885496 -322 1.605 -0.0265640424927 0.012411000241 -323 1.61 -0.0266262768742 0.0124828207379 -324 1.615 -0.0266888713868 0.0125550532504 -325 1.62 -0.0267518280987 0.0126277010158 -326 1.625 -0.0268151490945 0.0127007672988 -327 1.63 -0.0268788364747 0.0127742553922 -328 1.635 -0.0269428923569 0.0128481686167 -329 1.64 -0.027007318875 0.0129225103217 -330 1.645 -0.0270721181799 0.0129972838851 -331 1.65 -0.0271372924393 0.0130724927139 -332 1.655 -0.0272028438382 0.0131481402442 -333 1.66 -0.0272687745787 0.0132242299421 -334 1.665 -0.0273350868804 0.0133007653031 -335 1.67 -0.0274017829804 0.0133777498532 -336 1.675 -0.0274688651335 0.0134551871488 -337 1.68 -0.0275363356124 0.0135330807772 -338 1.685 -0.0276041967079 0.0136114343567 -339 1.69 -0.0276724507287 0.0136902515371 -340 1.695 -0.027741100002 0.0137695359999 -341 1.7 -0.0278101468737 0.0138492914588 -342 1.705 -0.0278795937079 0.0139295216598 -343 1.71 -0.0279494428878 0.0140102303818 -344 1.715 -0.0280196968156 0.0140914214365 -345 1.72 -0.0280903579125 0.0141730986693 -346 1.725 -0.028161428619 0.0142552659592 -347 1.73 -0.0282329113953 0.0143379272194 -348 1.735 -0.0283048087211 0.0144210863974 -349 1.74 -0.0283771230958 0.0145047474758 -350 1.745 -0.028449857039 0.0145889144721 -351 1.75 -0.0285230130905 0.0146735914394 -352 1.755 -0.0285965938102 0.0147587824667 -353 1.76 -0.0286706017788 0.0148444916794 -354 1.765 -0.0287450395976 0.0149307232394 -355 1.77 -0.0288199098888 0.0150174813458 -356 1.775 -0.0288952152957 0.0151047702347 -357 1.78 -0.0289709584829 0.0151925941806 -358 1.785 -0.0290471421364 0.0152809574956 -359 1.79 -0.029123768964 0.0153698645308 -360 1.795 -0.0292008416952 0.0154593196762 -361 1.8 -0.0292783630817 0.0155493273611 -362 1.805 -0.0293563358972 0.0156398920546 -363 1.81 -0.0294347629381 0.0157310182661 -364 1.815 -0.0295136470233 0.0158227105457 -365 1.82 -0.0295929909946 0.0159149734844 -366 1.825 -0.029672797717 0.0160078117148 -367 1.83 -0.0297530700784 0.0161012299115 -368 1.835 -0.0298338109905 0.0161952327913 -369 1.84 -0.0299150233887 0.016289825114 -370 1.845 -0.0299967102321 0.0163850116825 -371 1.85 -0.030078874504 0.0164807973437 -372 1.855 -0.0301615192122 0.0165771869883 -373 1.86 -0.0302446473888 0.016674185552 -374 1.865 -0.0303282620908 0.0167717980155 -375 1.87 -0.0304123664005 0.0168700294049 -376 1.875 -0.0304969634249 0.0169688847928 -377 1.88 -0.0305820562969 0.0170683692981 -378 1.885 -0.030667648175 0.0171684880868 -379 1.89 -0.0307537422436 0.0172692463725 -380 1.895 -0.0308403417133 0.0173706494169 -381 1.9 -0.0309274498212 0.0174727025303 -382 1.905 -0.031015069831 0.017575411072 -383 1.91 -0.0311032050333 0.017678780451 -384 1.915 -0.031191858746 0.0177828161266 -385 1.92 -0.0312810343143 0.0178875236086 -386 1.925 -0.031370735111 0.0179929084582 -387 1.93 -0.0314609645372 0.0180989762881 -388 1.935 -0.0315517260217 0.0182057327638 -389 1.94 -0.0316430230221 0.0183131836033 -390 1.945 -0.0317348590246 0.0184213345784 -391 1.95 -0.0318272375444 0.0185301915148 -392 1.955 -0.0319201621261 0.0186397602927 -393 1.96 -0.0320136363437 0.0187500468479 -394 1.965 -0.0321076638009 0.0188610571717 -395 1.97 -0.0322022481317 0.018972797312 -396 1.975 -0.0322973930005 0.0190852733736 -397 1.98 -0.0323931021023 0.0191984915193 -398 1.985 -0.0324893791629 0.0193124579697 -399 1.99 -0.0325862279396 0.0194271790047 -400 1.995 -0.0326836522212 0.0195426609637 -401 2.0 -0.0327816558281 0.0196589102462 -402 2.005 -0.0328802426133 0.0197759333127 -403 2.01 -0.0329794164618 0.0198937366852 -404 2.015 -0.0330791812916 0.0200123269477 -405 2.02 -0.0331795410538 0.0201317107476 -406 2.025 -0.0332804997328 0.0202518947953 -407 2.03 -0.0333820613468 0.020372885866 -408 2.035 -0.0334842299479 0.0204946907995 -409 2.04 -0.0335870096227 0.0206173165015 -410 2.045 -0.0336904044925 0.0207407699441 -411 2.05 -0.0337944187135 0.0208650581666 -412 2.055 -0.0338990564773 0.020990188276 -413 2.06 -0.0340043220113 0.0211161674483 -414 2.065 -0.0341102195789 0.0212430029286 -415 2.07 -0.03421675348 0.0213707020324 -416 2.075 -0.0343239280509 0.0214992721461 -417 2.08 -0.0344317476655 0.0216287207278 -418 2.085 -0.0345402167349 0.0217590553081 -419 2.09 -0.034649339708 0.0218902834912 -420 2.095 -0.0347591210719 0.0220224129553 -421 2.1 -0.0348695653526 0.0221554514537 -422 2.105 -0.0349806771146 0.0222894068153 -423 2.11 -0.035092460962 0.0224242869461 -424 2.115 -0.0352049215386 0.0225600998293 -425 2.12 -0.0353180635283 0.0226968535268 -426 2.125 -0.0354318916555 0.0228345561796 -427 2.13 -0.0355464106854 0.022973216009 -428 2.135 -0.0356616254247 0.0231128413174 -429 2.14 -0.0357775407217 0.0232534404893 -430 2.145 -0.0358941614668 0.0233950219919 -431 2.15 -0.036011492593 0.0235375943765 -432 2.155 -0.0361295390764 0.0236811662793 -433 2.16 -0.0362483059362 0.0238257464221 -434 2.165 -0.0363677982357 0.0239713436135 -435 2.17 -0.0364880210823 0.0241179667499 -436 2.175 -0.0366089796281 0.0242656248166 -437 2.18 -0.0367306790704 0.0244143268884 -438 2.185 -0.0368531246523 0.0245640821311 -439 2.19 -0.0369763216625 0.0247148998022 -440 2.195 -0.0371002754366 0.0248667892521 -441 2.2 -0.037224991357 0.0250197599252 -442 2.205 -0.0373504748537 0.0251738213609 -443 2.21 -0.0374767314046 0.0253289831948 -444 2.215 -0.0376037665359 0.0254852551594 -445 2.22 -0.0377315858228 0.0256426470859 -446 2.225 -0.0378601948899 0.0258011689049 -447 2.23 -0.0379895994117 0.0259608306473 -448 2.235 -0.0381198051131 0.0261216424461 -449 2.24 -0.03825081777 0.0262836145373 -450 2.245 -0.0383826432096 0.0264467572608 -451 2.25 -0.0385152873111 0.026611081062 -452 2.255 -0.0386487560062 0.0267765964928 -453 2.26 -0.0387830552798 0.026943314213 -454 2.265 -0.0389181911701 0.0271112449915 -455 2.27 -0.0390541697696 0.0272803997074 -456 2.275 -0.0391909972254 0.0274507893516 -457 2.28 -0.0393286797398 0.0276224250278 -458 2.285 -0.0394672235711 0.0277953179541 -459 2.29 -0.0396066350337 0.027969479464 -460 2.295 -0.0397469204991 0.0281449210082 -461 2.3 -0.0398880863964 0.0283216541556 -462 2.305 -0.0400301392128 0.0284996905948 -463 2.31 -0.0401730854942 0.0286790421356 -464 2.315 -0.0403169318459 0.0288597207103 -465 2.32 -0.0404616849331 0.0290417383752 -466 2.325 -0.0406073514818 0.0292251073121 -467 2.33 -0.0407539382789 0.0294098398298 -468 2.335 -0.0409014521734 0.0295959483656 -469 2.34 -0.0410499000768 0.0297834454867 -470 2.345 -0.0411992889637 0.0299723438918 -471 2.35 -0.0413496258726 0.0301626564128 -472 2.355 -0.0415009179063 0.0303543960162 -473 2.36 -0.0416531722331 0.030547575805 -474 2.365 -0.0418063960867 0.0307422090198 -475 2.37 -0.0419605967679 0.0309383090411 -476 2.375 -0.0421157816444 0.0311358893905 -477 2.38 -0.0422719581518 0.0313349637324 -478 2.385 -0.0424291337947 0.031535545876 -479 2.39 -0.0425873161468 0.0317376497771 -480 2.395 -0.0427465128522 0.0319412895392 -481 2.4 -0.0429067316257 0.0321464794162 -482 2.405 -0.0430679802539 0.0323532338136 -483 2.41 -0.0432302665957 0.0325615672902 -484 2.415 -0.0433935985831 0.0327714945608 -485 2.42 -0.0435579842224 0.0329830304972 -486 2.425 -0.0437234315942 0.0331961901304 -487 2.43 -0.0438899488551 0.0334109886528 -488 2.435 -0.0440575442378 0.0336274414198 -489 2.44 -0.0442262260523 0.0338455639519 -490 2.445 -0.0443960026864 0.0340653719371 -491 2.45 -0.0445668826072 0.034286881232 -492 2.455 -0.044738874361 0.0345101078651 -493 2.46 -0.044911986575 0.0347350680378 -494 2.465 -0.0450862279579 0.0349617781271 -495 2.47 -0.0452616073004 0.0351902546879 -496 2.475 -0.0454381334767 0.0354205144546 -497 2.48 -0.0456158154451 0.0356525743439 -498 2.485 -0.0457946622489 0.0358864514565 -499 2.49 -0.0459746830172 0.0361221630801 -500 2.495 -0.0461558869663 0.0363597266909 -501 2.5 -0.0463382834002 0.0365991599565 -502 2.505 -0.0465218817117 0.0368404807381 -503 2.51 -0.0467066913835 0.0370837070928 -504 2.515 -0.046892721989 0.0373288572762 -505 2.52 -0.0470799831934 0.0375759497449 -506 2.525 -0.0472684847547 0.0378250031587 -507 2.53 -0.0474582365247 0.0380760363836 -508 2.535 -0.04764924845 0.0383290684938 -509 2.54 -0.0478415305732 0.0385841187751 -510 2.545 -0.0480350930339 0.0388412067266 -511 2.55 -0.0482299460695 0.0391003520642 -512 2.555 -0.0484261000167 0.0393615747229 -513 2.56 -0.0486235653125 0.0396248948596 -514 2.565 -0.048822352495 0.039890332856 -515 2.57 -0.0490224722051 0.0401579093214 -516 2.575 -0.0492239351871 0.0404276450956 -517 2.58 -0.04942675229 0.0406995612517 -518 2.585 -0.0496309344691 0.0409736790992 -519 2.59 -0.0498364927864 0.0412500201869 -520 2.595 -0.0500434384127 0.0415286063059 -521 2.6 -0.0502517826279 0.0418094594931 -522 2.605 -0.0504615368232 0.0420926020336 -523 2.61 -0.0506727125014 0.0423780564645 -524 2.615 -0.0508853212789 0.0426658455778 -525 2.62 -0.0510993748867 0.0429559924239 -526 2.625 -0.0513148851716 0.0432485203146 -527 2.63 -0.0515318640975 0.0435434528266 -528 2.635 -0.0517503237473 0.043840813805 -529 2.64 -0.0519702763232 0.0441406273667 -530 2.645 -0.0521917341492 0.0444429179039 -531 2.65 -0.0524147096717 0.0447477100876 -532 2.655 -0.0526392154611 0.0450550288711 -533 2.66 -0.0528652642134 0.045364899494 -534 2.665 -0.0530928687516 0.0456773474856 -535 2.67 -0.0533220420269 0.0459923986687 -536 2.675 -0.0535527971205 0.0463100791636 -537 2.68 -0.0537851472447 0.0466304153918 -538 2.685 -0.0540191057451 0.0469534340798 -539 2.69 -0.0542546861014 0.0472791622635 -540 2.695 -0.0544919019292 0.0476076272918 -541 2.7 -0.0547307669818 0.0479388568311 -542 2.705 -0.0549712951516 0.0482728788689 -543 2.71 -0.0552135004718 0.0486097217187 -544 2.715 -0.0554573971179 0.0489494140237 -545 2.72 -0.0557029994094 0.0492919847616 -546 2.725 -0.0559503218117 0.0496374632485 -547 2.73 -0.0561993789375 0.049985879144 -548 2.735 -0.0564501855488 0.0503372624549 -549 2.74 -0.0567027565584 0.0506916435408 -550 2.745 -0.0569571070317 0.0510490531179 -551 2.75 -0.0572132521888 0.0514095222643 -552 2.755 -0.057471207406 0.0517730824244 -553 2.76 -0.0577309882178 0.0521397654141 -554 2.765 -0.0579926103185 0.0525096034255 -555 2.77 -0.0582560895646 0.0528826290321 -556 2.775 -0.0585214419764 0.0532588751939 -557 2.78 -0.0587886837397 0.0536383752624 -558 2.785 -0.0590578312084 0.054021162986 -559 2.79 -0.0593289009059 0.0544072725151 -560 2.795 -0.0596019095275 0.0547967384078 -561 2.8 -0.0598768739422 0.0551895956353 -562 2.805 -0.060153811195 0.0555858795873 -563 2.81 -0.0604327385089 0.0559856260778 -564 2.815 -0.0607136732871 0.0563888713509 -565 2.82 -0.0609966331149 0.0567956520862 -566 2.825 -0.0612816357622 0.0572060054054 -567 2.83 -0.0615686991858 0.0576199688775 -568 2.835 -0.0618578415313 0.0580375805256 -569 2.84 -0.0621490811355 0.0584588788326 -570 2.845 -0.0624424365289 0.0588839027477 -571 2.85 -0.062737926438 0.0593126916926 -572 2.855 -0.0630355697874 0.059745285568 -573 2.86 -0.0633353857025 0.0601817247602 -574 2.865 -0.0636373935119 0.0606220501479 -575 2.87 -0.0639416127499 0.0610663031085 -576 2.875 -0.0642480631587 0.0615145255255 -577 2.88 -0.0645567646915 0.061966759795 -578 2.885 -0.0648677375146 0.062423048833 -579 2.89 -0.0651810020102 0.0628834360827 -580 2.895 -0.0654965787791 0.0633479655213 -581 2.9 -0.0658144886432 0.0638166816678 -582 2.905 -0.0661347526487 0.0642896295906 -583 2.91 -0.0664573920681 0.0647668549147 -584 2.915 -0.0667824284038 0.0652484038296 -585 2.92 -0.0671098833903 0.0657343230973 -586 2.925 -0.0674397789975 0.0662246600603 -587 2.93 -0.0677721374336 0.0667194626491 -588 2.935 -0.0681069811476 0.0672187793915 -589 2.94 -0.0684443328329 0.0677226594197 -590 2.945 -0.0687842154301 0.0682311524798 -591 2.95 -0.06912665213 0.0687443089398 -592 2.955 -0.0694716663768 0.0692621797986 -593 2.96 -0.0698192818714 0.0697848166948 -594 2.965 -0.0701695225743 0.0703122719156 -595 2.97 -0.0705224127093 0.0708445984062 -596 2.975 -0.0708779767664 0.0713818497788 -597 2.98 -0.0712362395056 0.0719240803221 -598 2.985 -0.0715972259599 0.0724713450112 -599 2.99 -0.0719609614387 0.0730236995168 -600 2.995 -0.072327471532 0.0735812002155 -601 3.0 -0.072696782113 0.0741439041996 -602 3.005 -0.0730689193424 0.0747118692875 -603 3.01 -0.0734439096719 0.0752851540336 -604 3.015 -0.0738217798477 0.0758638177395 -605 3.02 -0.0742025569143 0.076447920464 -606 3.025 -0.0745862682187 0.0770375230344 -607 3.03 -0.0749729414137 0.0776326870572 -608 3.035 -0.0753626044623 0.0782334749297 -609 3.04 -0.0757552856414 0.0788399498508 -610 3.045 -0.0761510135458 0.0794521758329 -611 3.05 -0.0765498170928 0.0800702177136 -612 3.055 -0.0769517255256 0.0806941411676 -613 3.06 -0.0773567684179 0.0813240127186 -614 3.065 -0.0777649756785 0.0819598997517 -615 3.07 -0.078176377555 0.0826018705261 -616 3.075 -0.0785910046385 0.0832499941874 -617 3.08 -0.0790088878683 0.0839043407808 -618 3.085 -0.0794300585361 0.0845649812639 -619 3.09 -0.0798545482906 0.0852319875201 -620 3.095 -0.0802823891422 0.0859054323723 -621 3.1 -0.0807136134682 0.0865853895963 -622 3.105 -0.0811482540167 0.0872719339348 -623 3.11 -0.0815863439122 0.0879651411118 -624 3.115 -0.0820279166603 0.0886650878468 -625 3.12 -0.0824730061528 0.0893718518691 -626 3.125 -0.0829216466724 0.0900855119335 -627 3.13 -0.0833738728984 0.0908061478343 -628 3.135 -0.0838297199118 0.0915338404215 -629 3.14 -0.0842892232003 0.0922686716159 -630 3.145 -0.0847524186639 0.0930107244251 -631 3.15 -0.0852193426207 0.0937600829595 -632 3.155 -0.0856900318117 0.0945168324488 -633 3.16 -0.0861645234073 0.0952810592582 -634 3.165 -0.0866428550123 0.0960528509057 -635 3.17 -0.0871250646721 0.0968322960791 -636 3.175 -0.0876111908787 0.0976194846531 -637 3.18 -0.0881012725761 0.0984145077076 -638 3.185 -0.088595349167 0.0992174575452 -639 3.19 -0.0890934605187 0.100028427709 -640 3.195 -0.0895956469692 0.100847513004 -641 3.2 -0.090101949334 0.10167480951 -642 3.205 -0.0906124089119 0.102510414608 -643 3.21 -0.0911270674921 0.103354426995 -644 3.215 -0.0916459673607 0.104206946703 -645 3.22 -0.092169151307 0.105068075125 -646 3.225 -0.092696662631 0.105937915029 -647 3.23 -0.0932285451499 0.106816570581 -648 3.235 -0.0937648432054 0.107704147368 -649 3.24 -0.0943056016706 0.108600752417 -650 3.245 -0.0948508659574 0.109506494219 -651 3.25 -0.0954006820239 0.110421482747 -652 3.255 -0.0959550963818 0.111345829486 -653 3.26 -0.0965141561041 0.112279647447 -654 3.265 -0.0970779088325 0.113223051197 -655 3.27 -0.0976464027858 0.11417615688 -656 3.275 -0.0982196867674 0.115139082241 -657 3.28 -0.0987978101732 0.116111946652 -658 3.285 -0.0993808230006 0.117094871132 -659 3.29 -0.0999687758558 0.118087978381 -660 3.295 -0.100561719963 0.119091392797 -661 3.3 -0.101159707172 0.120105240507 -662 3.305 -0.10176278997 0.121129649392 -663 3.31 -0.102371021484 0.122164749113 -664 3.315 -0.102984455498 0.123210671142 -665 3.32 -0.103603146455 0.124267548785 -666 3.325 -0.10422714947 0.125335517213 -667 3.33 -0.10485652034 0.126414713492 -668 3.335 -0.10549131555 0.127505276609 -669 3.34 -0.106131592286 0.128607347503 -670 3.345 -0.106777408443 0.129721069099 -671 3.35 -0.107428822636 0.13084658633 -672 3.355 -0.10808589421 0.131984046179 -673 3.36 -0.10874868325 0.1331335977 -674 3.365 -0.109417250592 0.134295392061 -675 3.37 -0.110091657831 0.135469582566 -676 3.375 -0.110771967337 0.136656324697 -677 3.38 -0.11145824226 0.137855776144 -678 3.385 -0.112150546547 0.139068096839 -679 3.39 -0.112848944948 0.140293448992 -680 3.395 -0.11355350303 0.141531997128 -681 3.4 -0.11426428719 0.14278390812 -682 3.405 -0.114981364665 0.144049351229 -683 3.41 -0.115704803542 0.145328498138 -684 3.415 -0.116434672776 0.146621522993 -685 3.42 -0.117171042196 0.14792860244 -686 3.425 -0.117913982523 0.149249915665 -687 3.43 -0.118663565378 0.150585644435 -688 3.435 -0.1194198633 0.151935973133 -689 3.44 -0.120182949755 0.153301088807 -690 3.445 -0.120952899149 0.154681181208 -691 3.45 -0.121729786849 0.15607644283 -692 3.455 -0.122513689185 0.15748706896 -693 3.46 -0.123304683476 0.158913257716 -694 3.465 -0.124102848035 0.160355210092 -695 3.47 -0.124908262189 0.161813130009 -696 3.475 -0.125721006292 0.163287224355 -697 3.48 -0.12654116174 0.164777703034 -698 3.485 -0.127368810984 0.166284779018 -699 3.49 -0.128204037552 0.167808668386 -700 3.495 -0.129046926056 0.169349590382 -701 3.5 -0.129897562214 0.170907767463 -702 3.505 -0.130756032865 0.172483425346 -703 3.51 -0.131622425984 0.174076793065 -704 3.515 -0.132496830699 0.17568810302 -705 3.52 -0.13337933731 0.177317591031 -706 3.525 -0.134270037305 0.178965496396 -707 3.53 -0.135169023375 0.180632061939 -708 3.535 -0.136076389435 0.182317534072 -709 3.54 -0.136992230643 0.184022162851 -710 3.545 -0.137916643414 0.185746202031 -711 3.55 -0.138849725443 0.187489909128 -712 3.555 -0.13979157572 0.189253545477 -713 3.56 -0.140742294555 0.191037376294 -714 3.565 -0.141701983589 0.192841670736 -715 3.57 -0.142670745823 0.194666701964 -716 3.575 -0.143648685632 0.196512747208 -717 3.58 -0.144635908787 0.198380087831 -718 3.585 -0.145632522478 0.200269009394 -719 3.59 -0.146638635332 0.202179801723 -720 3.595 -0.147654357437 0.204112758976 -721 3.6 -0.148679800361 0.206068179714 -722 3.605 -0.149715077178 0.20804636697 -723 3.61 -0.150760302487 0.210047628318 -724 3.615 -0.151815592438 0.212072275946 -725 3.62 -0.152881064752 0.214120626731 -726 3.625 -0.153956838746 0.216193002312 -727 3.63 -0.15504303536 0.218289729165 -728 3.635 -0.156139777175 0.22041113868 -729 3.64 -0.157247188445 0.222557567237 -730 3.645 -0.158365395115 0.22472935629 -731 3.65 -0.159494524853 0.226926852439 -732 3.655 -0.160634707071 0.22915040752 -733 3.66 -0.161786072954 0.231400378681 -734 3.665 -0.162948755488 0.233677128469 -735 3.67 -0.164122889483 0.235981024912 -736 3.675 -0.165308611604 0.238312441609 -737 3.68 -0.166506060398 0.240671757814 -738 3.685 -0.167715376323 0.243059358527 -739 3.69 -0.168936701775 0.245475634581 -740 3.695 -0.170170181122 0.247920982739 -741 3.7 -0.171415960727 0.250395805777 -742 3.705 -0.172674188986 0.252900512587 -743 3.71 -0.173945016351 0.255435518267 -744 3.715 -0.175228595368 0.258001244218 -745 3.72 -0.176525080706 0.260598118242 -746 3.725 -0.177834629188 0.263226574642 -747 3.73 -0.179157399824 0.265887054319 -748 3.735 -0.180493553849 0.268580004878 -749 3.74 -0.181843254748 0.271305880726 -750 3.745 -0.1832066683 0.27406514318 -751 3.75 -0.184583962604 0.276858260569 -752 3.755 -0.185975308122 0.279685708345 -753 3.76 -0.187380877709 0.282547969188 -754 3.765 -0.188800846652 0.285445533112 -755 3.77 -0.190235392708 0.288378897585 -756 3.775 -0.191684696137 0.291348567631 -757 3.78 -0.193148939747 0.294355055948 -758 3.785 -0.194628308927 0.297398883023 -759 3.79 -0.196122991689 0.300480577245 -760 3.795 -0.197633178705 0.303600675021 -761 3.8 -0.199159063352 0.306759720899 -762 3.805 -0.200700841749 0.309958267681 -763 3.81 -0.202258712799 0.313196876548 -764 3.815 -0.203832878233 0.316476117178 -765 3.82 -0.205423542653 0.319796567869 -766 3.825 -0.207030913573 0.323158815667 -767 3.83 -0.208655201465 0.326563456482 -768 3.835 -0.210296619801 0.330011095221 -769 3.84 -0.211955385103 0.333502345911 -770 3.845 -0.213631716985 0.337037831826 -771 3.85 -0.2153258382 0.340618185618 -772 3.855 -0.21703797469 0.344244049441 -773 3.86 -0.218768355631 0.347916075085 -774 3.865 -0.22051721348 0.351634924104 -775 3.87 -0.222284784029 0.355401267945 -776 3.875 -0.224071306452 0.359215788086 -777 3.88 -0.225877023356 0.363079176157 -778 3.885 -0.22770218083 0.366992134082 -779 3.89 -0.2295470285 0.370955374206 -780 3.895 -0.23141181958 0.374969619426 -781 3.9 -0.233296810925 0.379035603328 -782 3.905 -0.235202263084 0.383154070315 -783 3.91 -0.237128440358 0.38732577574 -784 3.915 -0.239075610849 0.391551486037 -785 3.92 -0.241044046522 0.395831978854 -786 3.925 -0.243034023256 0.40016804318 -787 3.93 -0.245045820906 0.404560479478 -788 3.935 -0.247079723357 0.409010099809 -789 3.94 -0.249136018583 0.413517727963 -790 3.945 -0.251214998709 0.418084199581 -791 3.95 -0.253316960064 0.422710362284 -792 3.955 -0.255442203249 0.427397075789 -793 3.96 -0.257591033192 0.432145212035 -794 3.965 -0.259763759213 0.436955655296 -795 3.97 -0.261960695084 0.441829302299 -796 3.975 -0.264182159091 0.446767062333 -797 3.98 -0.266428474098 0.451769857364 -798 3.985 -0.268699967613 0.456838622132 -799 3.99 -0.270996971848 0.46197430426 -800 3.995 -0.273319823785 0.467177864346 -801 4.0 -0.275668865243 0.47245027606 -802 4.005 -0.278044442942 0.477792526225 -803 4.01 -0.280446908569 0.483205614907 -804 4.015 -0.282876618844 0.488690555486 -805 4.02 -0.285333935588 0.494248374726 -806 4.025 -0.287819225788 0.499880112838 -807 4.03 -0.290332861669 0.505586823538 -808 4.035 -0.292875220756 0.511369574089 -809 4.04 -0.295446685944 0.517229445342 -810 4.045 -0.298047645567 0.523167531767 -811 4.05 -0.300678493466 0.529184941468 -812 4.055 -0.303339629056 0.535282796195 -813 4.06 -0.306031457395 0.541462231336 -814 4.065 -0.308754389251 0.547724395906 -815 4.07 -0.311508841173 0.554070452518 -816 4.075 -0.314295235556 0.560501577335 -817 4.08 -0.317114000709 0.567018960018 -818 4.085 -0.319965570924 0.573623803648 -819 4.09 -0.32285038654 0.580317324637 -820 4.095 -0.325768894014 0.587100752618 -821 4.1 -0.328721545982 0.593975330315 -822 4.105 -0.331708801326 0.600942313394 -823 4.11 -0.334731125238 0.608002970291 -824 4.115 -0.337788989286 0.615158582019 -825 4.12 -0.340882871472 0.622410441943 -826 4.125 -0.344013256294 0.629759855538 -827 4.13 -0.347180634811 0.63720814011 -828 4.135 -0.350385504695 0.644756624497 -829 4.14 -0.353628370289 0.652406648722 -830 4.145 -0.356909742666 0.660159563634 -831 4.15 -0.360230139678 0.668016730494 -832 4.155 -0.363590086009 0.675979520531 -833 4.16 -0.366990113222 0.684049314461 -834 4.165 -0.370430759809 0.692227501954 -835 4.17 -0.373912571228 0.700515481066 -836 4.175 -0.377436099948 0.708914657613 -837 4.18 -0.381001905487 0.717426444503 -838 4.185 -0.384610554442 0.726052261004 -839 4.19 -0.388262620521 0.734793531967 -840 4.195 -0.391958684568 0.743651686977 -841 4.2 -0.395699334586 0.752628159445 -842 4.205 -0.399485165752 0.761724385632 -843 4.21 -0.403316780429 0.7709418036 -844 4.215 -0.407194788172 0.780281852088 -845 4.22 -0.411119805731 0.789745969306 -846 4.225 -0.415092457041 0.799335591639 -847 4.23 -0.419113373212 0.809052152272 -848 4.235 -0.423183192509 0.81889707971 -849 4.24 -0.427302560324 0.828871796197 -850 4.245 -0.431472129143 0.838977716032 -851 4.25 -0.435692558498 0.849216243769 -852 4.255 -0.439964514917 0.859588772296 -853 4.26 -0.444288671856 0.870096680792 -854 4.265 -0.448665709631 0.880741332542 -855 4.27 -0.453096315329 0.891524072616 -856 4.275 -0.457581182713 0.902446225396 -857 4.28 -0.462121012108 0.913509091945 -858 4.285 -0.466716510282 0.924713947201 -859 4.29 -0.471368390306 0.936062037005 -860 4.295 -0.476077371401 0.947554574933 -861 4.3 -0.480844178767 0.959192738927 -862 4.305 -0.4856695434 0.970977667723 -863 4.31 -0.490554201881 0.982910457054 -864 4.315 -0.495498896156 0.994992155608 -865 4.32 -0.500504373285 1.00722376076 -866 4.325 -0.50557138518 1.019606214 -867 4.33 -0.51070068831 1.03214039614 -868 4.335 -0.515893043385 1.04482712218 -869 4.34 -0.521149215016 1.05766713585 -870 4.345 -0.526469971339 1.07066110392 -871 4.35 -0.531856083623 1.08380961 -872 4.355 -0.537308325831 1.09711314813 -873 4.36 -0.542827474159 1.11057211588 -874 4.365 -0.548414306535 1.12418680708 -875 4.37 -0.55406960208 1.1379574041 -876 4.375 -0.559794140531 1.15188396965 -877 4.38 -0.565588701622 1.16596643814 -878 4.385 -0.57145406442 1.18020460647 -879 4.39 -0.577391006612 1.19459812431 -880 4.395 -0.583400303742 1.20914648375 -881 4.4 -0.589482728401 1.22384900844 -882 4.405 -0.595639049352 1.23870484192 -883 4.41 -0.601870030599 1.25371293544 -884 4.415 -0.608176430395 1.26887203492 -885 4.42 -0.614559000182 1.28418066719 -886 4.425 -0.621018483457 1.29963712541 -887 4.43 -0.627555614568 1.31523945365 -888 4.435 -0.634171117424 1.33098543049 -889 4.44 -0.64086570413 1.34687255174 -890 4.445 -0.647640073524 1.36289801205 -891 4.45 -0.654494909625 1.37905868549 -892 4.455 -0.661430879976 1.39535110493 -893 4.46 -0.668448633889 1.41177144029 -894 4.465 -0.675548800568 1.42831547536 -895 4.47 -0.682731987121 1.44497858338 -896 4.475 -0.689998776444 1.4617557011 -897 4.48 -0.697349724964 1.4786413013 -898 4.485 -0.704785360256 1.49562936372 -899 4.49 -0.712306178496 1.5127133442 -900 4.495 -0.71991264176 1.52988614206 -901 4.5 -0.72760517516 1.54714006548 -902 4.505 -0.735384163795 1.56446679483 -903 4.51 -0.743249949514 1.58185734382 -904 4.515 -0.751202827484 1.59930201832 -905 4.52 -0.759243042541 1.61679037275 -906 4.525 -0.767370785319 1.63431116379 -907 4.53 -0.77558618814 1.65185230141 -908 4.535 -0.78388932065 1.66940079684 -909 4.54 -0.79228018519 1.68694270756 -910 4.545 -0.800758711886 1.70446307883 -911 4.55 -0.809324753428 1.72194588179 -912 4.555 -0.817978079543 1.73937394779 -913 4.56 -0.826718371119 1.75672889875 -914 4.565 -0.835545213978 1.77399107329 -915 4.57 -0.844458092266 1.79113944839 -916 4.575 -0.853456381435 1.80815155628 -917 4.58 -0.862539340806 1.82500339624 -918 4.585 -0.871706105668 1.84166934106 -919 4.59 -0.880955678905 1.85812203774 -920 4.595 -0.8902869221 1.87433230212 -921 4.6 -0.899698546108 1.89026900701 -922 4.605 -0.909189101044 1.90589896347 -923 4.61 -0.918756965663 1.92118679472 -924 4.615 -0.928400336089 1.93609480232 -925 4.62 -0.938117213855 1.95058282394 -926 4.625 -0.94790539321 1.96460808242 -927 4.63 -0.95776244765 1.97812502534 -928 4.635 -0.967685715614 1.9910851546 -929 4.64 -0.977672285316 2.00343684534 -930 4.645 -0.987718978626 2.01512515349 -931 4.65 -0.997822333974 2.0260916112 -932 4.655 -1.00797858819 2.03627400941 -933 4.66 -1.01818365723 2.0456061666 -934 4.665 -1.02843311571 2.05401768294 -935 4.67 -1.03872217513 2.06143367876 -936 4.675 -1.04904566084 2.06777451638 -937 4.68 -1.05939798751 2.07295550412 -938 4.685 -1.06977313302 2.07688658137 -939 4.69 -1.08016461086 2.07947198337 -940 4.695 -1.09056544071 2.08060988437 -941 4.7 -1.10096811714 2.08019201773 -942 4.705 -1.11136457649 2.07810327136 -943 4.71 -1.1217461615 2.07422125684 -944 4.715 -1.13210358386 2.06841585038 -945 4.72 -1.14242688426 2.06054870374 -946 4.725 -1.15270539002 2.05047272306 -947 4.73 -1.16292766999 2.03803151329 -948 4.735 -1.17308148655 2.02305878586 -949 4.74 -1.18315374459 2.00537772722 -950 4.745 -1.19313043724 1.98480032515 -951 4.75 -1.20299658809 1.96112665025 -952 4.755 -1.21273618968 1.93414408924 -953 4.76 -1.22233213811 1.90362652669 -954 4.765 -1.23176616331 1.86933347163 -955 4.77 -1.24101875491 1.83100912501 -956 4.775 -1.2500690832 1.78838138382 -957 4.78 -1.258894915 1.74116077734 -958 4.785 -1.267472524 1.68903933065 -959 4.79 -1.27577659525 1.63168935008 -960 4.795 -1.28378012334 1.56876212507 -961 4.8 -1.2914543039 1.49988654016 -962 4.805 -1.29876841788 1.42466759075 -963 4.81 -1.30568970824 1.34268479539 -964 4.815 -1.31218324828 1.25349049712 -965 4.82 -1.31821180134 1.15660804558 -966 4.825 -1.32373567099 1.05152985099 -967 4.83 -1.32871254121 0.93771530055 -968 4.835 -1.33309730572 0.814588526929 -969 4.84 -1.33684188582 0.681536017635 -970 4.845 -1.33989503585 0.537904053371 -971 4.85 -1.34220213536 0.382995962332 -972 4.855 -1.34370496704 0.216069176468 -973 4.86 -1.34434147951 0.0363320745594 -974 4.865 -1.34404553361 -0.157059404273 -975 4.87 -1.34274663128 -0.365005394306 -976 4.875 -1.34036962553 -0.588466003368 -977 4.88 -1.33683441024 -0.828465500116 -978 4.885 -1.33205558825 -1.08609681088 -979 4.89 -1.32594211612 -1.36252635035 -980 4.895 -1.31839692389 -1.65899921243 -981 4.9 -1.30931650788 -1.97684474978 -982 4.905 -1.29859049462 -2.31748257288 -983 4.91 -1.28610117356 -2.68242900227 -984 4.915 -1.27172299647 -3.07330401019 -985 4.92 -1.25532204062 -3.4918386911 -986 4.925 -1.23675543343 -3.93988330397 -987 4.93 -1.21587073517 -4.41941593278 -988 4.935 -1.19250527685 -4.93255181575 -989 4.94 -1.16648544962 -5.48155339828 -990 4.945 -1.13762594198 -6.06884116921 -991 4.95 -1.10572892071 -6.69700534538 -992 4.955 -1.07058315115 -7.36881847509 -993 4.96 -1.03196305193 -8.08724903738 -994 4.965 -0.989627679145 -8.85547612082 -995 4.97 -0.943319634133 -9.67690527303 -996 4.975 -0.892763888973 -10.5551856203 -997 4.98 -0.837666522926 -11.4942283658 -998 4.985 -0.77771336272 -12.498226784 -999 4.99 -0.712568518846 -13.5716778411 -1000 4.995 -0.641872809399 -14.7194055819 -1001 5.0 -0.565242062256 -15.9465864356 -1002 5.005 -0.482265285572 -17.2587766109 -1003 5.01 -0.392502695703 -18.6619417618 -1004 5.015 -0.295483590714 -20.1624891252 -1005 5.02 -0.190704056557 -21.7673023508 -1006 5.025 -0.0776244918804 -23.4837792622 -1007 5.03 0.044333063847 -25.3198728136 -1008 5.035 0.175787815566 -27.2841355285 -1009 5.04 0.317403329421 -29.3857677386 -1010 5.045 0.469890900953 -31.6346699663 -1011 5.05 0.634013196354 -34.0414998331 -1012 5.055 0.810588190438 -36.6177339091 -1013 5.06 1.00049342715 -39.3757349624 -1014 5.065 1.20467063088 -42.3288251097 -1015 5.07 1.42413069938 -45.4913654226 -1016 5.075 1.65995911215 -48.8788425956 -1017 5.08 1.91332179119 -52.5079633448 -1018 5.085 2.18547145457 -56.3967572736 -1019 5.09 2.47775450717 -60.5646890155 -1020 5.095 2.79161851719 -65.0327805461 -1021 5.1 3.12862033165 -69.8237446502 -1022 5.105 3.49043488938 -74.9621306288 -1023 5.11 3.87886479557 -80.4744834443 -1024 5.115 4.29585072846 -86.3895176278 -1025 5.12 4.74348275533 -92.7383074106 -1026 5.125 5.22401264325 -99.5544946944 -1027 5.13 5.73986725775 -106.87451665 -1028 5.135 6.29366315281 -114.737854923 -1029 5.14 6.8882224653 -123.18730863 -1030 5.145 7.52659023892 -132.26929359 -1031 5.15 8.21205331545 -142.034170457 -1032 5.155 8.94816094502 -152.536604761 -1033 5.16 9.73874728327 -163.835962162 -1034 5.165 10.5879559603 -175.996742589 -1035 5.17 11.5002669259 -189.089057369 -1036 5.175 12.4805257976 -203.189153881 -1037 5.18 13.5339759609 -218.379992806 -1038 5.185 14.6662936987 -234.751883587 -1039 5.19 15.8836266573 -252.403184411 -1040 5.195 17.1926359869 -271.44107367 -1041 5.2 18.6005425349 -291.982400745 -1042 5.205 20.1151775097 -314.154624805 -1043 5.21 21.7450380773 -338.096851371 -1044 5.215 23.4993484093 -363.960977527 -1045 5.22 25.3881267519 -391.912957955 -1046 5.225 27.4222591567 -422.134205425 -1047 5.23 29.6135805806 -454.823141013 -1048 5.235 31.9749641465 -490.196911175 -1049 5.24 34.5204194465 -528.493290872 -1050 5.245 37.2652008698 -569.972794324 -1051 5.25 40.2259270534 -614.921017618 -1052 5.255 43.420712682 -663.651240426 -1053 5.26 46.8693140065 -716.507317483 -1054 5.265 50.5932896164 -773.866894362 -1055 5.27 54.616178181 -836.14498648 -1056 5.275 58.9636950846 -903.797965209 -1057 5.28 63.6639501118 -977.328000686 -1058 5.285 68.747688604 -1057.2880173 -1059 5.29 74.2485588048 -1144.28722519 -1060 5.295 80.2034084511 -1238.99729941 -1061 5.3 86.6526140455 -1342.159288 -1062 5.305 93.6404466809 -1454.59134086 -1063 5.31 101.215478776 -1577.19736408 -1064 5.315 109.431036641 -1710.97671817 -1065 5.32 118.34570442 -1857.03509508 -1066 5.325 128.023885682 -2016.59672751 -1067 5.33 138.536429746 -2191.01810522 -1068 5.335 149.961330771 -2381.80339751 -1069 5.34 162.384508682 -2590.62180929 -1070 5.345 175.900682252 -2819.32713038 -1071 5.35 190.614346018 -3069.97977484 -1072 5.355 206.640864322 -3344.87165027 -1073 5.36 224.107697564 -3646.55424631 -1074 5.365 243.155777879 -3977.87038879 -1075 5.37 263.94105378 -4341.99017232 -1076 5.375 286.636226144 -4742.45166023 -1077 5.38 311.432700984 -5183.20703007 -1078 5.385 338.542788186 -5668.67494529 -1079 5.39 368.202179507 -6203.80005377 -1080 5.395 400.672744018 -6794.12065257 -1081 5.4 436.245684759 -7445.84572074 -1082 5.405 475.24510682 -8165.94271045 -1083 5.41 518.032054593 -8962.23770766 -1084 5.415 565.009084574 -9843.52983097 -1085 5.42 616.625450212 -10819.7220392 -1086 5.425 673.382986997 -11901.9708721 -1087 5.43 735.842799605 -13102.8580625 -1088 5.435 804.63286882 -14436.5874481 -1089 5.44 880.456714455 -15919.2111828 -1090 5.445 964.103272175 -17568.8899241 -1091 5.45 1056.45816742 -19406.1924747 -1092 5.455 1158.5165993 -21454.4412936 -1093 5.46 1271.39808224 -23740.1114163 -1094 5.465 1396.36333377 -26293.2916416 -1095 5.47 1534.83364542 -29148.2184174 -1096 5.475 1688.41312989 -32343.8947285 -1097 5.48 1858.91430495 -35924.8085125 -1098 5.485 2048.38755344 -39941.7677902 -1099 5.49 2259.15509234 -44452.8728701 -1100 5.495 2493.85019506 -49524.6497873 -1101 5.5 2755.46254268 -55233.3736945 -1102 5.505 3047.39073711 -61666.616398 -1103 5.51 3373.50319557 -68925.0588203 -1104 5.515 3738.20886949 -77124.6171126 -1105 5.52 4146.5394972 -86398.9407376 -1106 5.525 4604.24542007 -96902.3524517 -1107 5.53 5117.90737492 -108813.314199 -1108 5.535 5695.06713732 -122338.52003 -1109 5.54 6344.38044627 -137717.737992 -1110 5.545 7075.79631164 -155229.548338 -1111 5.55 7900.76761787 -175198.156456 -1112 5.555 8832.49892104 -198001.497004 -1113 5.56 9886.23853195 -224080.892415 -1114 5.565 11079.6234321 -253952.586497 -1115 5.57 12433.0873442 -288221.54474 -1116 5.575 13970.3444496 -327598.000683 -1117 5.58 15718.9639006 -372917.336362 -1118 5.585 17711.0535455 -425164.019948 -1119 5.59 19984.0753011 -485500.491894 -1120 5.595 22581.8195717 -555302.100981 -1121 5.6 25555.5722525 -636199.454754 -1122 5.605 28965.5154724 -730129.879058 -1123 5.61 32882.4127048 -839400.097247 -1124 5.615 37389.6406876 -966762.764619 -1125 5.62 42585.6453685 -1115510.15847 -1126 5.625 48586.9176207 -1289589.16849 -1127 5.63 55531.6077773 -1493742.80799 -1128 5.635 63583.9274287 -1733684.84106 -1129 5.64 72939.5241308 -2016315.88337 -1130 5.645 83832.0618829 -2349991.60166 -1131 5.65 96541.300368 -2744856.56324 -1132 5.655 111403.042767 -3213261.07776 -1133 5.66 128821.420452 -3770283.30061 -1134 5.665 149284.109551 -4434385.29693 -1135 5.67 173381.238005 -5228240.185 -1136 5.675 201828.953692 -6179778.54971 -1137 5.68 235498.900026 -7323516.93224 -1138 5.685 275455.2056 -8702250.57742 -1139 5.69 323001.06674 -10369218.4143 -1140 5.695 379737.623748 -12390882.7371 -1141 5.7 447638.654038 -14850512.384 -1142 5.705 529145.697826 -17852820.7393 -1143 5.71 627289.689791 -21529994.6762 -1144 5.715 745847.124656 -26049566.1236 -1145 5.72 889541.417924 -31624736.2614 -1146 5.725 1064303.6889 -38527980.3963 -1147 5.73 1277612.0471 -47109063.5591 -1148 5.735 1538935.10642 -57819017.4811 -1149 5.74 1860314.59485 -71242218.9505 -1150 5.745 2257134.5845 -88139540.3817 -1151 5.75 2749142.49547 -109506722.176 -1152 5.755 3361811.73098 -136653799.897 -1153 5.76 4128170.65016 -171313840.077 -1154 5.765 5091272.07333 -215792744.495 -1155 5.77 6307548.29223 -273176998.31 -1156 5.775 7851398.52158 -347623759.363 -1157 5.78 9821503.74726 -444768835.455 -1158 5.785 12349580.5127 -572304762.479 -1159 5.79 15612604.744 -740806327.342 -1160 5.795 19850012.3018 -964919124.004 -1161 5.8 25388097.1921 -1265085490.72 -1162 5.805 32674911.255 -1670073366.45 -1163 5.81 42330627.3386 -2220716617.13 -1164 5.815 55220893.742 -2975502155.22 -1165 5.82 72564721.5485 -4019002953.22 -1166 5.825 96094798.4335 -5474746758.15 -1167 5.83 128298297.388 -7525081897.32 -1168 5.835 172782757.396 -10442221387.6 -1169 5.84 234838762.891 -14637386017.7 -1170 5.845 322316442.616 -20739670704.4 -1171 5.85 447009526.718 -29724465089.5 -1172 5.855 626872755.056 -43125823862.6 -1173 5.86 889629660.718 -63393502739.0 -1174 5.865 1278740106.83 -94503868935.1 -1175 5.87 1863446791.23 -1.43025101229e+11 -1176 5.875 2756012237.96 -2.20012469835e+11 -1177 5.88 4141901662.1 -3.44454801129e+11 -1178 5.885 6333810219.82 -5.49690750348e+11 -1179 5.89 9870702215.02 -8.95661856872e+11 -1180 5.895 15704120493.1 -1.49296797827e+12 -1181 5.9 25558689542.6 -2.55153879404e+12 - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat deleted file mode 100644 index 2ad6d7b691..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/table_chaperonin_h=0.dat +++ /dev/null @@ -1,1187 +0,0 @@ -# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0) - -CH_H0 -N 1181 R 0.00000000001 5.9 - -1 0.00000000001 8.31299178857e-07 0.0 -2 0.005 8.31311879342e-07 -5.08022586688e-09 -3 0.01 8.31349981758e-07 -1.01608369733e-08 -4 0.015 8.31413488996e-07 -1.52422186449e-08 -5 0.02 8.31502405871e-07 -2.03247562721e-08 -6 0.025 8.31616739127e-07 -2.54088353865e-08 -7 0.03 8.31756497437e-07 -3.04948417048e-08 -8 0.035 8.319216914e-07 -3.55831611709e-08 -9 0.04 8.32112333547e-07 -4.06741800058e-08 -10 0.045 8.32328438343e-07 -4.57682847516e-08 -11 0.05 8.32570022183e-07 -5.08658623183e-08 -12 0.055 8.328371034e-07 -5.59673000292e-08 -13 0.06 8.33129702263e-07 -6.10729856679e-08 -14 0.065 8.33447840983e-07 -6.61833075238e-08 -15 0.07 8.33791543713e-07 -7.12986544391e-08 -16 0.075 8.34160836552e-07 -7.64194158551e-08 -17 0.08 8.34555747546e-07 -8.15459818584e-08 -18 0.085 8.34976306696e-07 -8.66787432278e-08 -19 0.09 8.35422545957e-07 -9.18180914814e-08 -20 0.095 8.35894499243e-07 -9.69644189231e-08 -21 0.1 8.36392202433e-07 -1.0211811869e-07 -22 0.105 8.36915693374e-07 -1.07279584798e-07 -23 0.11 8.37465011883e-07 -1.12449212192e-07 -24 0.115 8.38040199757e-07 -1.17627396792e-07 -25 0.12 8.38641300774e-07 -1.22814535539e-07 -26 0.125 8.392683607e-07 -1.28011026445e-07 -27 0.13 8.39921427291e-07 -1.33217268641e-07 -28 0.135 8.40600550305e-07 -1.38433662423e-07 -29 0.14 8.41305781504e-07 -1.43660609303e-07 -30 0.145 8.42037174658e-07 -1.48898512057e-07 -31 0.15 8.42794785557e-07 -1.54147774771e-07 -32 0.155 8.43578672015e-07 -1.59408802894e-07 -33 0.16 8.44388893873e-07 -1.64682003285e-07 -34 0.165 8.45225513015e-07 -1.69967784262e-07 -35 0.17 8.46088593367e-07 -1.75266555654e-07 -36 0.175 8.46978200908e-07 -1.80578728847e-07 -37 0.18 8.4789440368e-07 -1.85904716839e-07 -38 0.185 8.48837271792e-07 -1.91244934288e-07 -39 0.19 8.49806877432e-07 -1.96599797561e-07 -40 0.195 8.50803294874e-07 -2.01969724788e-07 -41 0.2 8.51826600486e-07 -2.07355135913e-07 -42 0.205 8.52876872743e-07 -2.12756452745e-07 -43 0.21 8.5395419223e-07 -2.18174099007e-07 -44 0.215 8.55058641658e-07 -2.23608500394e-07 -45 0.22 8.56190305871e-07 -2.29060084623e-07 -46 0.225 8.57349271858e-07 -2.34529281482e-07 -47 0.23 8.5853562876e-07 -2.40016522891e-07 -48 0.235 8.59749467885e-07 -2.4552224295e-07 -49 0.24 8.60990882715e-07 -2.51046877993e-07 -50 0.245 8.62259968921e-07 -2.56590866647e-07 -51 0.25 8.63556824372e-07 -2.62154649881e-07 -52 0.255 8.64881549149e-07 -2.67738671065e-07 -53 0.26 8.66234245555e-07 -2.73343376025e-07 -54 0.265 8.67615018129e-07 -2.78969213098e-07 -55 0.27 8.69023973658e-07 -2.84616633187e-07 -56 0.275 8.70461221189e-07 -2.90286089823e-07 -57 0.28 8.71926872044e-07 -2.95978039217e-07 -58 0.285 8.73421039834e-07 -3.0169294032e-07 -59 0.29 8.74943840469e-07 -3.07431254881e-07 -60 0.295 8.76495392179e-07 -3.13193447505e-07 -61 0.3 8.7807581552e-07 -3.18979985713e-07 -62 0.305 8.79685233396e-07 -3.24791340003e-07 -63 0.31 8.8132377107e-07 -3.30627983906e-07 -64 0.315 8.82991556179e-07 -3.36490394052e-07 -65 0.32 8.84688718753e-07 -3.42379050225e-07 -66 0.325 8.86415391229e-07 -3.48294435432e-07 -67 0.33 8.88171708466e-07 -3.54237035959e-07 -68 0.335 8.89957807764e-07 -3.60207341438e-07 -69 0.34 8.91773828877e-07 -3.66205844906e-07 -70 0.345 8.93619914037e-07 -3.72233042875e-07 -71 0.35 8.95496207963e-07 -3.78289435392e-07 -72 0.355 8.97402857887e-07 -3.84375526106e-07 -73 0.36 8.99340013567e-07 -3.90491822333e-07 -74 0.365 9.01307827305e-07 -3.96638835124e-07 -75 0.37 9.0330645397e-07 -4.02817079329e-07 -76 0.375 9.05336051015e-07 -4.09027073668e-07 -77 0.38 9.07396778494e-07 -4.152693408e-07 -78 0.385 9.09488799088e-07 -4.21544407387e-07 -79 0.39 9.11612278118e-07 -4.2785280417e-07 -80 0.395 9.13767383571e-07 -4.34195066035e-07 -81 0.4 9.15954286119e-07 -4.40571732086e-07 -82 0.405 9.18173159138e-07 -4.46983345718e-07 -83 0.41 9.20424178735e-07 -4.53430454687e-07 -84 0.415 9.22707523764e-07 -4.59913611186e-07 -85 0.42 9.25023375853e-07 -4.66433371919e-07 -86 0.425 9.27371919425e-07 -4.72990298174e-07 -87 0.43 9.29753341721e-07 -4.795849559e-07 -88 0.435 9.32167832821e-07 -4.86217915785e-07 -89 0.44 9.34615585674e-07 -4.9288975333e-07 -90 0.445 9.37096796117e-07 -4.99601048932e-07 -91 0.45 9.39611662902e-07 -5.0635238796e-07 -92 0.455 9.4216038772e-07 -5.13144360835e-07 -93 0.46 9.44743175226e-07 -5.19977563112e-07 -94 0.465 9.47360233068e-07 -5.26852595561e-07 -95 0.47 9.50011771908e-07 -5.33770064252e-07 -96 0.475 9.52698005456e-07 -5.40730580635e-07 -97 0.48 9.55419150489e-07 -5.47734761627e-07 -98 0.485 9.58175426884e-07 -5.54783229699e-07 -99 0.49 9.60967057644e-07 -5.61876612959e-07 -100 0.495 9.63794268928e-07 -5.69015545241e-07 -101 0.5 9.66657290077e-07 -5.76200666196e-07 -102 0.505 9.69556353647e-07 -5.83432621378e-07 -103 0.51 9.72491695434e-07 -5.90712062337e-07 -104 0.515 9.75463554509e-07 -5.9803964671e-07 -105 0.52 9.78472173246e-07 -6.05416038315e-07 -106 0.525 9.81517797354e-07 -6.12841907243e-07 -107 0.53 9.84600675908e-07 -6.20317929954e-07 -108 0.535 9.87721061381e-07 -6.27844789373e-07 -109 0.54 9.90879209678e-07 -6.3542317499e-07 -110 0.545 9.94075380168e-07 -6.43053782955e-07 -111 0.55 9.97309835716e-07 -6.50737316177e-07 -112 0.555 1.00058284272e-06 -6.58474484431e-07 -113 0.56 1.00389467115e-06 -6.66266004455e-07 -114 0.565 1.00724559456e-06 -6.74112600053e-07 -115 0.57 1.01063589016e-06 -6.82015002204e-07 -116 0.575 1.01406583882e-06 -6.89973949166e-07 -117 0.58 1.01753572513e-06 -6.97990186581e-07 -118 0.585 1.02104583743e-06 -7.06064467589e-07 -119 0.59 1.02459646782e-06 -7.14197552934e-07 -120 0.595 1.02818791224e-06 -7.22390211075e-07 -121 0.6 1.03182047051e-06 -7.30643218304e-07 -122 0.605 1.03549444631e-06 -7.38957358854e-07 -123 0.61 1.0392101473e-06 -7.47333425021e-07 -124 0.615 1.04296788511e-06 -7.55772217275e-07 -125 0.62 1.04676797537e-06 -7.64274544386e-07 -126 0.625 1.0506107378e-06 -7.72841223537e-07 -127 0.63 1.05449649623e-06 -7.81473080451e-07 -128 0.635 1.05842557863e-06 -7.90170949513e-07 -129 0.64 1.06239831715e-06 -7.98935673896e-07 -130 0.645 1.06641504821e-06 -8.07768105686e-07 -131 0.65 1.07047611249e-06 -8.1666910601e-07 -132 0.655 1.074581855e-06 -8.25639545171e-07 -133 0.66 1.07873262514e-06 -8.34680302772e-07 -134 0.665 1.08292877671e-06 -8.43792267857e-07 -135 0.67 1.08717066799e-06 -8.52976339042e-07 -136 0.675 1.09145866179e-06 -8.62233424653e-07 -137 0.68 1.09579312546e-06 -8.71564442867e-07 -138 0.685 1.10017443099e-06 -8.80970321849e-07 -139 0.69 1.10460295501e-06 -8.90451999898e-07 -140 0.695 1.1090790789e-06 -9.0001042559e-07 -141 0.7 1.11360318878e-06 -9.09646557926e-07 -142 0.705 1.1181756756e-06 -9.19361366479e-07 -143 0.71 1.1227969352e-06 -9.29155831544e-07 -144 0.715 1.12746736833e-06 -9.39030944294e-07 -145 0.72 1.13218738073e-06 -9.48987706931e-07 -146 0.725 1.13695738317e-06 -9.59027132844e-07 -147 0.73 1.14177779154e-06 -9.6915024677e-07 -148 0.735 1.14664902685e-06 -9.79358084952e-07 -149 0.74 1.15157151534e-06 -9.89651695304e-07 -150 0.745 1.15654568852e-06 -1.00003213758e-06 -151 0.75 1.16157198322e-06 -1.01050048352e-06 -152 0.755 1.16665084166e-06 -1.02105781707e-06 -153 0.76 1.17178271153e-06 -1.0317052345e-06 -154 0.765 1.176968046e-06 -1.0424438446e-06 -155 0.77 1.18220730383e-06 -1.05327476888e-06 -156 0.775 1.18750094943e-06 -1.0641991417e-06 -157 0.78 1.19284945291e-06 -1.07521811051e-06 -158 0.785 1.19825329013e-06 -1.08633283599e-06 -159 0.79 1.20371294282e-06 -1.09754449225e-06 -160 0.795 1.20922889858e-06 -1.10885426703e-06 -161 0.8 1.21480165102e-06 -1.12026336191e-06 -162 0.805 1.22043169976e-06 -1.13177299243e-06 -163 0.81 1.22611955055e-06 -1.14338438839e-06 -164 0.815 1.23186571533e-06 -1.15509879397e-06 -165 0.82 1.23767071227e-06 -1.16691746799e-06 -166 0.825 1.24353506591e-06 -1.17884168407e-06 -167 0.83 1.24945930716e-06 -1.19087273088e-06 -168 0.835 1.25544397344e-06 -1.20301191233e-06 -169 0.84 1.26148960871e-06 -1.21526054778e-06 -170 0.845 1.26759676357e-06 -1.22761997229e-06 -171 0.85 1.27376599533e-06 -1.2400915368e-06 -172 0.855 1.27999786811e-06 -1.2526766084e-06 -173 0.86 1.2862929529e-06 -1.26537657052e-06 -174 0.865 1.29265182763e-06 -1.27819282318e-06 -175 0.87 1.29907507731e-06 -1.29112678323e-06 -176 0.875 1.30556329404e-06 -1.30417988457e-06 -177 0.88 1.31211707714e-06 -1.31735357842e-06 -178 0.885 1.31873703325e-06 -1.33064933354e-06 -179 0.89 1.32542377639e-06 -1.34406863648e-06 -180 0.895 1.33217792804e-06 -1.35761299185e-06 -181 0.9 1.33900011726e-06 -1.37128392257e-06 -182 0.905 1.34589098079e-06 -1.38508297012e-06 -183 0.91 1.35285116309e-06 -1.39901169482e-06 -184 0.915 1.3598813165e-06 -1.41307167609e-06 -185 0.92 1.36698210128e-06 -1.42726451271e-06 -186 0.925 1.37415418575e-06 -1.44159182311e-06 -187 0.93 1.38139824636e-06 -1.45605524565e-06 -188 0.935 1.38871496782e-06 -1.47065643891e-06 -189 0.94 1.39610504317e-06 -1.48539708196e-06 -190 0.945 1.40356917389e-06 -1.50027887466e-06 -191 0.95 1.41110807003e-06 -1.51530353796e-06 -192 0.955 1.41872245029e-06 -1.5304728142e-06 -193 0.96 1.42641304213e-06 -1.54578846742e-06 -194 0.965 1.4341805819e-06 -1.56125228366e-06 -195 0.97 1.44202581492e-06 -1.57686607128e-06 -196 0.975 1.44994949562e-06 -1.59263166129e-06 -197 0.98 1.45795238763e-06 -1.60855090765e-06 -198 0.985 1.46603526391e-06 -1.62462568762e-06 -199 0.99 1.47419890689e-06 -1.64085790209e-06 -200 0.995 1.48244410853e-06 -1.65724947591e-06 -201 1.0 1.4907716705e-06 -1.67380235825e-06 -202 1.005 1.49918240425e-06 -1.69051852294e-06 -203 1.01 1.50767713119e-06 -1.70739996882e-06 -204 1.015 1.51625668278e-06 -1.72444872011e-06 -205 1.02 1.52492190065e-06 -1.74166682675e-06 -206 1.025 1.53367363676e-06 -1.75905636483e-06 -207 1.03 1.54251275352e-06 -1.77661943691e-06 -208 1.035 1.5514401239e-06 -1.7943581724e-06 -209 1.04 1.56045663161e-06 -1.81227472801e-06 -210 1.045 1.56956317119e-06 -1.83037128807e-06 -211 1.05 1.57876064818e-06 -1.84865006497e-06 -212 1.055 1.58804997927e-06 -1.86711329958e-06 -213 1.06 1.59743209239e-06 -1.88576326162e-06 -214 1.065 1.60690792693e-06 -1.90460225011e-06 -215 1.07 1.61647843382e-06 -1.92363259378e-06 -216 1.075 1.62614457572e-06 -1.94285665153e-06 -217 1.08 1.63590732717e-06 -1.9622768128e-06 -218 1.085 1.64576767472e-06 -1.98189549811e-06 -219 1.09 1.65572661711e-06 -2.00171515944e-06 -220 1.095 1.66578516541e-06 -2.02173828072e-06 -221 1.1 1.67594434321e-06 -2.04196737828e-06 -222 1.105 1.68620518674e-06 -2.06240500133e-06 -223 1.11 1.69656874507e-06 -2.08305373245e-06 -224 1.115 1.70703608027e-06 -2.10391618807e-06 -225 1.12 1.71760826757e-06 -2.12499501897e-06 -226 1.125 1.72828639555e-06 -2.14629291076e-06 -227 1.13 1.73907156631e-06 -2.16781258443e-06 -228 1.135 1.74996489563e-06 -2.18955679685e-06 -229 1.14 1.76096751317e-06 -2.21152834128e-06 -230 1.145 1.77208056264e-06 -2.23373004793e-06 -231 1.15 1.78330520203e-06 -2.2561647845e-06 -232 1.155 1.79464260371e-06 -2.27883545672e-06 -233 1.16 1.80609395472e-06 -2.30174500894e-06 -234 1.165 1.8176604569e-06 -2.32489642465e-06 -235 1.17 1.82934332711e-06 -2.34829272711e-06 -236 1.175 1.84114379742e-06 -2.3719369799e-06 -237 1.18 1.85306311533e-06 -2.39583228755e-06 -238 1.185 1.86510254397e-06 -2.41998179612e-06 -239 1.19 1.87726336227e-06 -2.44438869382e-06 -240 1.195 1.88954686527e-06 -2.46905621166e-06 -241 1.2 1.90195436421e-06 -2.49398762405e-06 -242 1.205 1.91448718686e-06 -2.51918624948e-06 -243 1.21 1.92714667767e-06 -2.54465545114e-06 -244 1.215 1.93993419801e-06 -2.57039863763e-06 -245 1.22 1.95285112644e-06 -2.59641926361e-06 -246 1.225 1.96589885888e-06 -2.62272083047e-06 -247 1.23 1.97907880889e-06 -2.64930688708e-06 -248 1.235 1.99239240789e-06 -2.67618103045e-06 -249 1.24 2.00584110541e-06 -2.7033469065e-06 -250 1.245 2.01942636933e-06 -2.73080821073e-06 -251 1.25 2.03314968614e-06 -2.75856868904e-06 -252 1.255 2.04701256117e-06 -2.78663213843e-06 -253 1.26 2.06101651889e-06 -2.81500240778e-06 -254 1.265 2.07516310312e-06 -2.84368339865e-06 -255 1.27 2.08945387733e-06 -2.87267906608e-06 -256 1.275 2.10389042492e-06 -2.90199341934e-06 -257 1.28 2.11847434944e-06 -2.93163052284e-06 -258 1.285 2.13320727493e-06 -2.96159449687e-06 -259 1.29 2.14809084615e-06 -2.99188951851e-06 -260 1.295 2.16312672891e-06 -3.02251982249e-06 -261 1.3 2.17831661033e-06 -3.053489702e-06 -262 1.305 2.19366219914e-06 -3.08480350968e-06 -263 1.31 2.209165226e-06 -3.11646565841e-06 -264 1.315 2.22482744375e-06 -3.14848062234e-06 -265 1.32 2.2406506278e-06 -3.18085293774e-06 -266 1.325 2.25663657638e-06 -3.21358720397e-06 -267 1.33 2.27278711086e-06 -3.24668808447e-06 -268 1.335 2.28910407612e-06 -3.28016030771e-06 -269 1.34 2.30558934083e-06 -3.3140086682e-06 -270 1.345 2.3222447978e-06 -3.34823802748e-06 -271 1.35 2.33907236431e-06 -3.3828533152e-06 -272 1.355 2.35607398249e-06 -3.41785953011e-06 -273 1.36 2.37325161961e-06 -3.45326174113e-06 -274 1.365 2.39060726846e-06 -3.48906508847e-06 -275 1.37 2.40814294773e-06 -3.5252747847e-06 -276 1.375 2.42586070236e-06 -3.56189611585e-06 -277 1.38 2.44376260388e-06 -3.59893444259e-06 -278 1.385 2.46185075083e-06 -3.63639520132e-06 -279 1.39 2.48012726913e-06 -3.67428390542e-06 -280 1.395 2.49859431245e-06 -3.71260614638e-06 -281 1.4 2.5172540626e-06 -3.75136759503e-06 -282 1.405 2.53610872999e-06 -3.79057400279e-06 -283 1.41 2.55516055395e-06 -3.83023120289e-06 -284 1.415 2.5744118032e-06 -3.8703451117e-06 -285 1.42 2.59386477624e-06 -3.91092172994e-06 -286 1.425 2.61352180182e-06 -3.95196714407e-06 -287 1.43 2.63338523929e-06 -3.99348752761e-06 -288 1.435 2.65345747914e-06 -4.03548914248e-06 -289 1.44 2.67374094335e-06 -4.07797834041e-06 -290 1.445 2.69423808592e-06 -4.12096156431e-06 -291 1.45 2.71495139326e-06 -4.16444534976e-06 -292 1.455 2.73588338473e-06 -4.20843632642e-06 -293 1.46 2.75703661305e-06 -4.25294121951e-06 -294 1.465 2.77841366481e-06 -4.29796685135e-06 -295 1.47 2.80001716099e-06 -4.34352014284e-06 -296 1.475 2.82184975737e-06 -4.38960811508e-06 -297 1.48 2.84391414514e-06 -4.43623789087e-06 -298 1.485 2.86621305132e-06 -4.48341669642e-06 -299 1.49 2.88874923936e-06 -4.53115186288e-06 -300 1.495 2.91152550961e-06 -4.57945082809e-06 -301 1.5 2.93454469988e-06 -4.62832113824e-06 -302 1.505 2.95780968599e-06 -4.67777044958e-06 -303 1.51 2.98132338232e-06 -4.72780653019e-06 -304 1.515 3.00508874237e-06 -4.77843726176e-06 -305 1.52 3.02910875934e-06 -4.8296706414e-06 -306 1.525 3.05338646671e-06 -4.88151478347e-06 -307 1.53 3.07792493883e-06 -4.93397792148e-06 -308 1.535 3.10272729151e-06 -4.98706840998e-06 -309 1.54 3.12779668264e-06 -5.0407947265e-06 -310 1.545 3.15313631282e-06 -5.09516547352e-06 -311 1.55 3.17874942596e-06 -5.1501893805e-06 -312 1.555 3.20463930998e-06 -5.20587530591e-06 -313 1.56 3.23080929736e-06 -5.26223223928e-06 -314 1.565 3.25726276591e-06 -5.31926930335e-06 -315 1.57 3.28400313937e-06 -5.37699575622e-06 -316 1.575 3.31103388811e-06 -5.43542099351e-06 -317 1.58 3.33835852983e-06 -5.49455455061e-06 -318 1.585 3.36598063027e-06 -5.55440610491e-06 -319 1.59 3.3939038039e-06 -5.61498547818e-06 -320 1.595 3.42213171469e-06 -5.67630263881e-06 -321 1.6 3.45066807679e-06 -5.73836770428e-06 -322 1.605 3.47951665535e-06 -5.80119094353e-06 -323 1.61 3.50868126721e-06 -5.86478277949e-06 -324 1.615 3.53816578176e-06 -5.92915379152e-06 -325 1.62 3.56797412164e-06 -5.99431471802e-06 -326 1.625 3.59811026362e-06 -6.06027645901e-06 -327 1.63 3.62857823935e-06 -6.12705007878e-06 -328 1.635 3.65938213625e-06 -6.19464680859e-06 -329 1.64 3.69052609828e-06 -6.26307804942e-06 -330 1.645 3.72201432687e-06 -6.33235537472e-06 -331 1.65 3.75385108174e-06 -6.40249053329e-06 -332 1.655 3.7860406818e-06 -6.47349545215e-06 -333 1.66 3.81858750603e-06 -6.54538223952e-06 -334 1.665 3.85149599445e-06 -6.61816318773e-06 -335 1.67 3.88477064897e-06 -6.69185077636e-06 -336 1.675 3.91841603439e-06 -6.76645767527e-06 -337 1.68 3.95243677933e-06 -6.84199674779e-06 -338 1.685 3.98683757724e-06 -6.91848105395e-06 -339 1.69 4.02162318735e-06 -6.99592385369e-06 -340 1.695 4.0567984357e-06 -7.07433861024e-06 -341 1.7 4.09236821615e-06 -7.1537389935e-06 -342 1.705 4.12833749146e-06 -7.23413888348e-06 -343 1.71 4.16471129431e-06 -7.31555237378e-06 -344 1.715 4.20149472837e-06 -7.39799377524e-06 -345 1.72 4.23869296945e-06 -7.48147761951e-06 -346 1.725 4.27631126656e-06 -7.56601866276e-06 -347 1.73 4.31435494304e-06 -7.65163188951e-06 -348 1.735 4.35282939777e-06 -7.73833251637e-06 -349 1.74 4.39174010628e-06 -7.82613599606e-06 -350 1.745 4.43109262196e-06 -7.91505802129e-06 -351 1.75 4.47089257728e-06 -8.00511452888e-06 -352 1.755 4.51114568501e-06 -8.09632170383e-06 -353 1.76 4.55185773948e-06 -8.18869598359e-06 -354 1.765 4.59303461783e-06 -8.28225406224e-06 -355 1.77 4.63468228135e-06 -8.37701289495e-06 -356 1.775 4.67680677673e-06 -8.47298970233e-06 -357 1.78 4.71941423746e-06 -8.57020197498e-06 -358 1.785 4.76251088518e-06 -8.6686674781e-06 -359 1.79 4.80610303102e-06 -8.76840425614e-06 -360 1.795 4.85019707706e-06 -8.86943063759e-06 -361 1.8 4.89479951775e-06 -8.97176523982e-06 -362 1.805 4.93991694133e-06 -9.07542697405e-06 -363 1.81 4.98555603137e-06 -9.18043505034e-06 -364 1.815 5.03172356824e-06 -9.28680898277e-06 -365 1.82 5.07842643065e-06 -9.39456859463e-06 -366 1.825 5.1256715972e-06 -9.50373402376e-06 -367 1.83 5.17346614799e-06 -9.61432572795e-06 -368 1.835 5.22181726623e-06 -9.72636449046e-06 -369 1.84 5.27073223983e-06 -9.83987142565e-06 -370 1.845 5.32021846317e-06 -9.95486798471e-06 -371 1.85 5.37028343869e-06 -1.00713759615e-05 -372 1.855 5.4209347787e-06 -1.01894174984e-05 -373 1.86 5.47218020708e-06 -1.03090150925e-05 -374 1.865 5.52402756113e-06 -1.04301916018e-05 -375 1.87 5.57648479332e-06 -1.05529702512e-05 -376 1.875 5.62955997318e-06 -1.06773746392e-05 -377 1.88 5.68326128921e-06 -1.08034287443e-05 -378 1.885 5.73759705074e-06 -1.09311569317e-05 -379 1.89 5.79257568991e-06 -1.10605839597e-05 -380 1.895 5.84820576365e-06 -1.11917349875e-05 -381 1.9 5.9044959557e-06 -1.1324635581e-05 -382 1.905 5.96145507868e-06 -1.1459311721e-05 -383 1.91 6.01909207614e-06 -1.159578981e-05 -384 1.915 6.07741602472e-06 -1.17340966795e-05 -385 1.92 6.13643613633e-06 -1.1874259598e-05 -386 1.925 6.19616176028e-06 -1.20163062784e-05 -387 1.93 6.25660238563e-06 -1.21602648858e-05 -388 1.935 6.31776764337e-06 -1.2306164046e-05 -389 1.94 6.37966730881e-06 -1.2454032853e-05 -390 1.945 6.4423113039e-06 -1.26039008777e-05 -391 1.95 6.50570969968e-06 -1.27557981764e-05 -392 1.955 6.56987271868e-06 -1.29097552992e-05 -393 1.96 6.63481073744e-06 -1.30658032991e-05 -394 1.965 6.70053428904e-06 -1.32239737407e-05 -395 1.97 6.76705406569e-06 -1.33842987095e-05 -396 1.975 6.83438092135e-06 -1.35468108212e-05 -397 1.98 6.90252587437e-06 -1.37115432313e-05 -398 1.985 6.9715001103e-06 -1.38785296443e-05 -399 1.99 7.04131498456e-06 -1.40478043244e-05 -400 1.995 7.11198202534e-06 -1.42194021048e-05 -401 2.0 7.18351293643e-06 -1.43933583983e-05 -402 2.005 7.25591960015e-06 -1.45697092078e-05 -403 2.01 7.32921408034e-06 -1.47484911367e-05 -404 2.015 7.40340862538e-06 -1.49297414001e-05 -405 2.02 7.47851567126e-06 -1.51134978357e-05 -406 2.025 7.55454784477e-06 -1.52997989149e-05 -407 2.03 7.63151796664e-06 -1.54886837548e-05 -408 2.035 7.70943905484e-06 -1.56801921294e-05 -409 2.04 7.78832432786e-06 -1.58743644819e-05 -410 2.045 7.86818720812e-06 -1.60712419368e-05 -411 2.05 7.94904132539e-06 -1.62708663124e-05 -412 2.055 8.03090052028e-06 -1.64732801334e-05 -413 2.06 8.11377884783e-06 -1.66785266439e-05 -414 2.065 8.19769058112e-06 -1.68866498205e-05 -415 2.07 8.28265021498e-06 -1.70976943859e-05 -416 2.075 8.36867246973e-06 -1.73117058224e-05 -417 2.08 8.45577229504e-06 -1.75287303862e-05 -418 2.085 8.54396487383e-06 -1.77488151213e-05 -419 2.09 8.63326562623e-06 -1.79720078742e-05 -420 2.095 8.72369021366e-06 -1.81983573089e-05 -421 2.1 8.81525454291e-06 -1.84279129219e-05 -422 2.105 8.90797477037e-06 -1.86607250574e-05 -423 2.11 9.00186730632e-06 -1.88968449235e-05 -424 2.115 9.09694881925e-06 -1.91363246079e-05 -425 2.12 9.19323624035e-06 -1.93792170942e-05 -426 2.125 9.29074676797e-06 -1.96255762792e-05 -427 2.13 9.3894978723e-06 -1.98754569891e-05 -428 2.135 9.48950729998e-06 -2.01289149975e-05 -429 2.14 9.59079307895e-06 -2.0386007043e-05 -430 2.145 9.69337352328e-06 -2.0646790847e-05 -431 2.15 9.79726723816e-06 -2.09113251325e-05 -432 2.155 9.90249312492e-06 -2.11796696427e-05 -433 2.16 1.00090703862e-05 -2.14518851604e-05 -434 2.165 1.01170185312e-05 -2.17280335274e-05 -435 2.17 1.0226357381e-05 -2.20081776645e-05 -436 2.175 1.03371070741e-05 -2.22923815921e-05 -437 2.18 1.04492880718e-05 -2.25807104507e-05 -438 2.185 1.05629211639e-05 -2.28732305225e-05 -439 2.19 1.06780274747e-05 -2.31700092526e-05 -440 2.195 1.07946284685e-05 -2.34711152716e-05 -441 2.2 1.09127459559e-05 -2.37766184177e-05 -442 2.205 1.10324020996e-05 -2.40865897603e-05 -443 2.21 1.1153619421e-05 -2.44011016227e-05 -444 2.215 1.1276420806e-05 -2.47202276068e-05 -445 2.22 1.1400829512e-05 -2.50440426173e-05 -446 2.225 1.15268691742e-05 -2.53726228865e-05 -447 2.23 1.16545638122e-05 -2.57060459999e-05 -448 2.235 1.17839378371e-05 -2.60443909225e-05 -449 2.24 1.19150160583e-05 -2.63877380248e-05 -450 2.245 1.20478236906e-05 -2.67361691104e-05 -451 2.25 1.21823863614e-05 -2.70897674434e-05 -452 2.255 1.23187301183e-05 -2.74486177767e-05 -453 2.26 1.24568814362e-05 -2.78128063808e-05 -454 2.265 1.25968672255e-05 -2.81824210732e-05 -455 2.27 1.27387148393e-05 -2.85575512484e-05 -456 2.275 1.2882452082e-05 -2.8938287909e-05 -457 2.28 1.30281072169e-05 -2.93247236961e-05 -458 2.285 1.31757089746e-05 -2.97169529222e-05 -459 2.29 1.33252865617e-05 -3.01150716033e-05 -460 2.295 1.34768696692e-05 -3.05191774923e-05 -461 2.3 1.36304884811e-05 -3.09293701129e-05 -462 2.305 1.37861736837e-05 -3.13457507949e-05 -463 2.31 1.39439564744e-05 -3.17684227088e-05 -464 2.315 1.41038685711e-05 -3.21974909027e-05 -465 2.32 1.4265942222e-05 -3.26330623389e-05 -466 2.325 1.44302102147e-05 -3.30752459319e-05 -467 2.33 1.45967058863e-05 -3.35241525868e-05 -468 2.335 1.47654631337e-05 -3.39798952387e-05 -469 2.34 1.49365164236e-05 -3.44425888929e-05 -470 2.345 1.51099008028e-05 -3.49123506661e-05 -471 2.35 1.52856519091e-05 -3.53892998283e-05 -472 2.355 1.54638059823e-05 -3.58735578454e-05 -473 2.36 1.5644399875e-05 -3.63652484235e-05 -474 2.365 1.5827471064e-05 -3.6864497553e-05 -475 2.37 1.60130576619e-05 -3.73714335546e-05 -476 2.375 1.62011984287e-05 -3.78861871259e-05 -477 2.38 1.63919327842e-05 -3.8408891389e-05 -478 2.385 1.65853008196e-05 -3.89396819392e-05 -479 2.39 1.67813433108e-05 -3.94786968946e-05 -480 2.395 1.69801017302e-05 -4.00260769471e-05 -481 2.4 1.71816182608e-05 -4.05819654141e-05 -482 2.405 1.73859358083e-05 -4.11465082917e-05 -483 2.41 1.75930980154e-05 -4.17198543087e-05 -484 2.415 1.78031492756e-05 -4.2302154982e-05 -485 2.42 1.80161347468e-05 -4.28935646732e-05 -486 2.425 1.8232100366e-05 -4.34942406464e-05 -487 2.43 1.84510928639e-05 -4.41043431271e-05 -488 2.435 1.867315978e-05 -4.47240353626e-05 -489 2.44 1.88983494775e-05 -4.53534836838e-05 -490 2.445 1.91267111593e-05 -4.5992857568e-05 -491 2.45 1.93582948834e-05 -4.66423297035e-05 -492 2.455 1.95931515798e-05 -4.73020760552e-05 -493 2.46 1.98313330663e-05 -4.7972275932e-05 -494 2.465 2.0072892066e-05 -4.86531120554e-05 -495 2.47 2.03178822241e-05 -4.934477063e-05 -496 2.475 2.05663581258e-05 -5.0047441415e-05 -497 2.48 2.08183753141e-05 -5.07613177981e-05 -498 2.485 2.10739903081e-05 -5.14865968699e-05 -499 2.49 2.13332606218e-05 -5.2223479501e-05 -500 2.495 2.15962447833e-05 -5.29721704204e-05 -501 2.5 2.1863002354e-05 -5.37328782956e-05 -502 2.505 2.21335939488e-05 -5.45058158144e-05 -503 2.51 2.2408081256e-05 -5.52911997691e-05 -504 2.515 2.26865270586e-05 -5.60892511416e-05 -505 2.52 2.2968995255e-05 -5.69001951914e-05 -506 2.525 2.32555508808e-05 -5.7724261545e-05 -507 2.53 2.35462601308e-05 -5.85616842874e-05 -508 2.535 2.38411903818e-05 -5.94127020559e-05 -509 2.54 2.4140410215e-05 -6.02775581357e-05 -510 2.545 2.44439894401e-05 -6.11565005577e-05 -511 2.55 2.4751999119e-05 -6.20497821989e-05 -512 2.555 2.50645115902e-05 -6.29576608845e-05 -513 2.56 2.53816004941e-05 -6.38803994929e-05 -514 2.565 2.57033407981e-05 -6.48182660624e-05 -515 2.57 2.60298088232e-05 -6.57715339011e-05 -516 2.575 2.63610822701e-05 -6.67404816988e-05 -517 2.58 2.66972402468e-05 -6.77253936414e-05 -518 2.585 2.70383632961e-05 -6.87265595285e-05 -519 2.59 2.73845334242e-05 -6.97442748928e-05 -520 2.595 2.77358341295e-05 -7.07788411232e-05 -521 2.6 2.80923504321e-05 -7.18305655899e-05 -522 2.605 2.84541689045e-05 -7.2899761773e-05 -523 2.61 2.88213777019e-05 -7.39867493937e-05 -524 2.615 2.9194066594e-05 -7.50918545487e-05 -525 2.62 2.95723269973e-05 -7.62154098474e-05 -526 2.625 2.99562520078e-05 -7.73577545531e-05 -527 2.63 3.03459364349e-05 -7.85192347261e-05 -528 2.635 3.07414768354e-05 -7.97002033716e-05 -529 2.64 3.11429715491e-05 -8.09010205901e-05 -530 2.645 3.15505207341e-05 -8.21220537315e-05 -531 2.65 3.19642264038e-05 -8.33636775529e-05 -532 2.655 3.23841924642e-05 -8.46262743804e-05 -533 2.66 3.28105247523e-05 -8.59102342737e-05 -534 2.665 3.32433310749e-05 -8.72159551958e-05 -535 2.67 3.36827212489e-05 -8.85438431857e-05 -536 2.675 3.41288071419e-05 -8.98943125358e-05 -537 2.68 3.45817027139e-05 -9.12677859732e-05 -538 2.685 3.50415240602e-05 -9.26646948451e-05 -539 2.69 3.55083894545e-05 -9.40854793091e-05 -540 2.695 3.5982419394e-05 -9.55305885275e-05 -541 2.7 3.64637366445e-05 -9.70004808664e-05 -542 2.705 3.6952466287e-05 -9.84956240998e-05 -543 2.71 3.74487357654e-05 -0.000100016495618 -544 2.715 3.79526749351e-05 -0.000101563582641 -545 2.72 3.84644161125e-05 -0.000103137382438 -546 2.725 3.89840941261e-05 -0.000104738402552 -547 2.73 3.95118463681e-05 -0.000106367161026 -548 2.735 4.00478128477e-05 -0.000108024186641 -549 2.74 4.05921362454e-05 -0.000109710019156 -550 2.745 4.11449619684e-05 -0.000111425209554 -551 2.75 4.17064382075e-05 -0.000113170320292 -552 2.755 4.22767159949e-05 -0.000114945925565 -553 2.76 4.28559492636e-05 -0.000116752611562 -554 2.765 4.34442949084e-05 -0.000118590976746 -555 2.77 4.40419128474e-05 -0.000120461632126 -556 2.775 4.46489660857e-05 -0.00012236520154 -557 2.78 4.52656207804e-05 -0.000124302321953 -558 2.785 4.58920463068e-05 -0.000126273643749 -559 2.79 4.65284153262e-05 -0.000128279831037 -560 2.795 4.71749038557e-05 -0.000130321561968 -561 2.8 4.78316913387e-05 -0.000132399529053 -562 2.805 4.84989607177e-05 -0.000134514439491 -563 2.81 4.91768985087e-05 -0.000136667015506 -564 2.815 4.98656948772e-05 -0.000138857994693 -565 2.82 5.05655437156e-05 -0.000141088130372 -566 2.825 5.12766427231e-05 -0.000143358191948 -567 2.83 5.1999193487e-05 -0.000145668965281 -568 2.835 5.27334015657e-05 -0.000148021253073 -569 2.84 5.34794765741e-05 -0.000150415875248 -570 2.845 5.42376322705e-05 -0.000152853669359 -571 2.85 5.50080866459e-05 -0.000155335490996 -572 2.855 5.57910620153e-05 -0.000157862214202 -573 2.86 5.6586785111e-05 -0.000160434731906 -574 2.865 5.73954871779e-05 -0.000163053956365 -575 2.87 5.82174040715e-05 -0.000165720819612 -576 2.875 5.90527763579e-05 -0.000168436273922 -577 2.88 5.99018494163e-05 -0.000171201292287 -578 2.885 6.07648735434e-05 -0.000174016868901 -579 2.89 6.1642104061e-05 -0.000176884019661 -580 2.895 6.25338014258e-05 -0.000179803782675 -581 2.9 6.34402313416e-05 -0.000182777218794 -582 2.905 6.43616648745e-05 -0.000185805412141 -583 2.91 6.52983785703e-05 -0.00018888947067 -584 2.915 6.62506545756e-05 -0.000192030526728 -585 2.92 6.72187807609e-05 -0.000195229737635 -586 2.925 6.82030508468e-05 -0.000198488286279 -587 2.93 6.92037645336e-05 -0.000201807381729 -588 2.935 7.02212276337e-05 -0.000205188259858 -589 2.94 7.12557522072e-05 -0.000208632183983 -590 2.945 7.23076567009e-05 -0.000212140445527 -591 2.95 7.33772660902e-05 -0.000215714364695 -592 2.955 7.4464912025e-05 -0.000219355291161 -593 2.96 7.55709329787e-05 -0.000223064604784 -594 2.965 7.6695674401e-05 -0.000226843716335 -595 2.97 7.78394888742e-05 -0.000230694068243 -596 2.975 7.90027362736e-05 -0.000234617135366 -597 2.98 8.01857839315e-05 -0.000238614425777 -598 2.985 8.13890068051e-05 -0.000242687481569 -599 2.99 8.2612787649e-05 -0.000246837879686 -600 2.995 8.38575171915e-05 -0.000251067232775 -601 3.0 8.5123594315e-05 -0.000255377190056 -602 3.005 8.64114262414e-05 -0.00025976943822 -603 3.01 8.77214287216e-05 -0.000264245702345 -604 3.015 8.90540262299e-05 -0.000268807746844 -605 3.02 9.04096521629e-05 -0.00027345737643 -606 3.025 9.17887490437e-05 -0.000278196437111 -607 3.03 9.31917687307e-05 -0.000283026817209 -608 3.035 9.46191726318e-05 -0.000287950448409 -609 3.04 9.60714319243e-05 -0.000292969306835 -610 3.045 9.75490277791e-05 -0.00029808541415 -611 3.05 9.90524515918e-05 -0.000303300838692 -612 3.055 0.000100582205219 -0.000308617696638 -613 3.06 0.00010213880122 -0.000314038153196 -614 3.065 0.000103722763105 -0.000319564423834 -615 3.07 0.00010533462559 -0.000325198775538 -616 3.075 0.000106974934859 -0.000330943528104 -617 3.08 0.000108644248826 -0.000336801055472 -618 3.085 0.000110343137417 -0.000342773787082 -619 3.09 0.000112072182845 -0.000348864209281 -620 3.095 0.000113831979899 -0.000355074866761 -621 3.1 0.000115623136242 -0.000361408364033 -622 3.105 0.000117446272712 -0.000367867366952 -623 3.11 0.000119302023632 -0.000374454604269 -624 3.115 0.00012119103713 -0.000381172869238 -625 3.12 0.000123113975466 -0.000388025021262 -626 3.125 0.000125071515363 -0.00039501398758 -627 3.13 0.000127064348356 -0.000402142765009 -628 3.135 0.000129093181141 -0.000409414421725 -629 3.14 0.000131158735937 -0.000416832099099 -630 3.145 0.000133261750856 -0.000424399013585 -631 3.15 0.000135402980286 -0.000432118458649 -632 3.155 0.000137583195277 -0.000439993806767 -633 3.16 0.000139803183943 -0.000448028511469 -634 3.165 0.000142063751875 -0.000456226109438 -635 3.17 0.000144365722558 -0.000464590222675 -636 3.175 0.000146709937805 -0.00047312456072 -637 3.18 0.000149097258201 -0.000481832922931 -638 3.185 0.000151528563555 -0.000490719200839 -639 3.19 0.000154004753373 -0.000499787380554 -640 3.195 0.00015652674733 -0.000509041545252 -641 3.2 0.000159095485766 -0.000518485877719 -642 3.205 0.00016171193019 -0.000528124662981 -643 3.21 0.000164377063795 -0.000537962290996 -644 3.215 0.000167091891994 -0.000548003259429 -645 3.22 0.000169857442964 -0.000558252176503 -646 3.225 0.000172674768203 -0.000568713763934 -647 3.23 0.000175544943111 -0.000579392859944 -648 3.235 0.000178469067573 -0.000590294422366 -649 3.24 0.000181448266573 -0.000601423531834 -650 3.245 0.000184483690807 -0.000612785395066 -651 3.25 0.000187576517332 -0.00062438534824 -652 3.255 0.000190727950214 -0.000636228860468 -653 3.26 0.000193939221204 -0.000648321537367 -654 3.265 0.00019721159043 -0.000660669124741 -655 3.27 0.00020054634711 -0.00067327751236 -656 3.275 0.000203944810275 -0.000686152737851 -657 3.28 0.000207408329526 -0.000699300990707 -658 3.285 0.000210938285795 -0.000712728616408 -659 3.29 0.000214536092145 -0.000726442120659 -660 3.295 0.000218203194574 -0.000740448173763 -661 3.3 0.000221941072853 -0.000754753615105 -662 3.305 0.000225751241384 -0.000769365457783 -663 3.31 0.000229635250076 -0.000784290893369 -664 3.315 0.000233594685253 -0.000799537296803 -665 3.32 0.000237631170585 -0.000815112231445 -666 3.325 0.000241746368037 -0.000831023454264 -667 3.33 0.000245941978856 -0.000847278921187 -668 3.335 0.000250219744578 -0.000863886792607 -669 3.34 0.000254581448062 -0.000880855439046 -670 3.345 0.000259028914559 -0.000898193447 -671 3.35 0.000263564012803 -0.000915909624944 -672 3.355 0.000268188656139 -0.000934013009529 -673 3.36 0.000272904803681 -0.000952512871956 -674 3.365 0.000277714461496 -0.000971418724544 -675 3.37 0.00028261968383 -0.000990740327495 -676 3.375 0.000287622574365 -0.00101048769586 -677 3.38 0.000292725287511 -0.00103067110673 -678 3.385 0.000297930029732 -0.00105130110662 -679 3.39 0.000303239060915 -0.00107238851907 -680 3.395 0.000308654695775 -0.00109394445256 -681 3.4 0.000314179305295 -0.00111598030851 -682 3.405 0.000319815318218 -0.00113850778969 -683 3.41 0.000325565222571 -0.00116153890879 -684 3.415 0.000331431567237 -0.00118508599725 -685 3.42 0.000337416963572 -0.0012091617144 -686 3.425 0.00034352408707 -0.00123377905688 -687 3.43 0.00034975567907 -0.00125895136831 -688 3.435 0.000356114548516 -0.00128469234929 -689 3.44 0.00036260357377 -0.00131101606772 -690 3.445 0.000369225704476 -0.00133793696938 -691 3.45 0.000375983963472 -0.00136546988893 -692 3.455 0.000382881448764 -0.00139363006116 -693 3.46 0.000389921335559 -0.00142243313265 -694 3.465 0.000397106878349 -0.00145189517377 -695 3.47 0.000404441413065 -0.00148203269108 -696 3.475 0.000411928359287 -0.00151286264004 -697 3.48 0.000419571222521 -0.00154440243828 -698 3.485 0.000427373596547 -0.00157666997906 -699 3.49 0.000435339165827 -0.00160968364541 -700 3.495 0.000443471707993 -0.00164346232447 -701 3.5 0.000451775096406 -0.00167802542249 -702 3.505 0.000460253302787 -0.00171339288016 -703 3.51 0.000468910399928 -0.00174958518852 -704 3.515 0.000477750564487 -0.00178662340532 -705 3.52 0.000486778079864 -0.00182452917192 -706 3.525 0.000495997339159 -0.00186332473077 -707 3.53 0.000505412848226 -0.00190303294335 -708 3.535 0.000515029228811 -0.00194367730884 -709 3.54 0.000524851221791 -0.0019852819832 -710 3.545 0.000534883690507 -0.00202787179905 -711 3.55 0.000545131624194 -0.00207147228608 -712 3.555 0.000555600141525 -0.00211610969215 -713 3.56 0.000566294494251 -0.00216181100505 -714 3.565 0.00057722007096 -0.00220860397506 -715 3.57 0.000588382400945 -0.00225651713812 -716 3.575 0.000599787158193 -0.00230557983985 -717 3.58 0.000611440165494 -0.00235582226031 -718 3.585 0.000623347398678 -0.0024072754396 -719 3.59 0.000635514990981 -0.00245997130425 -720 3.595 0.000647949237544 -0.00251394269457 -721 3.6 0.000660656600053 -0.00256922339284 -722 3.605 0.000673643711519 -0.0026258481524 -723 3.61 0.000686917381213 -0.0026838527278 -724 3.615 0.000700484599743 -0.00274327390588 -725 3.62 0.0007143525443 -0.00280414953792 -726 3.625 0.000728528584064 -0.00286651857282 -727 3.63 0.00074302028577 -0.00293042109146 -728 3.635 0.000757835419465 -0.00299589834214 -729 3.64 0.00077298196443 -0.00306299277728 -730 3.645 0.000788468115298 -0.00313174809127 -731 3.65 0.00080430228836 -0.0032022092597 -732 3.655 0.000820493128072 -0.00327442257983 -733 3.66 0.000837049513768 -0.00334843571248 -734 3.665 0.000853980566583 -0.00342429772532 -735 3.67 0.000871295656603 -0.00350205913767 -736 3.675 0.000889004410235 -0.00358177196677 -737 3.68 0.000907116717816 -0.0036634897757 -738 3.685 0.000925642741464 -0.00374726772288 -739 3.69 0.000944592923189 -0.00383316261331 -740 3.695 0.000963977993247 -0.00392123295158 -741 3.7 0.000983808978782 -0.00401153899666 -742 3.705 0.00100409721274 -0.00410414281866 -743 3.71 0.00102485434306 -0.0041991083575 -744 3.715 0.00104609234218 -0.00429650148362 -745 3.72 0.00106782351686 -0.00439639006083 -746 3.725 0.00109006051829 -0.00449884401137 -747 3.73 0.00111281635256 -0.00460393538319 -748 3.735 0.00113610439144 -0.00471173841962 -749 3.74 0.00115993838358 -0.0048223296315 -750 3.745 0.001184332466 -0.00493578787184 -751 3.75 0.001209301176 -0.00505219441312 -752 3.755 0.00123485946344 -0.00517163302729 -753 3.76 0.0012610227035 -0.00529419006869 -754 3.765 0.00128780670973 -0.0054199545598 -755 3.77 0.00131522774766 -0.00554901828018 -756 3.775 0.0013433025488 -0.00568147585847 -757 3.78 0.00137204832512 -0.00581742486775 -758 3.785 0.00140148278404 -0.00595696592432 -759 3.79 0.00143162414387 -0.00610020278999 -760 3.795 0.00146249114979 -0.00624724247807 -761 3.8 0.00149410309045 -0.00639819536327 -762 3.805 0.00152647981497 -0.00655317529545 -763 3.81 0.00155964175068 -0.0067122997176 -764 3.815 0.00159360992135 -0.00687568978806 -765 3.82 0.00162840596609 -0.00704347050725 -766 3.825 0.0016640521589 -0.00721577084895 -767 3.83 0.00170057142885 -0.00739272389648 -768 3.835 0.00173798738102 -0.00757446698385 -769 3.84 0.00177632431806 -0.00776114184208 -770 3.845 0.00181560726259 -0.00795289475095 -771 3.85 0.00185586198036 -0.0081498766964 -772 3.855 0.0018971150041 -0.00835224353366 -773 3.86 0.00193939365838 -0.00856015615658 -774 3.865 0.00198272608519 -0.00877378067317 -775 3.87 0.00202714127046 -0.00899328858777 -776 3.875 0.00207266907156 -0.00921885698995 -777 3.88 0.00211934024563 -0.00945066875063 -778 3.885 0.00216718647908 -0.00968891272545 -779 3.89 0.00221624041797 -0.00993378396592 -780 3.895 0.00226653569959 -0.0101854839385 -781 3.9 0.00231810698504 -0.010444220752 -782 3.905 0.00237098999309 -0.0107102093936 -783 3.91 0.00242522153513 -0.0109836719738 -784 3.915 0.00248083955145 -0.0112648379811 -785 3.92 0.00253788314876 -0.0115539445459 -786 3.925 0.00259639263913 -0.0118512367146 -787 3.93 0.00265640958019 -0.0121569677349 -788 3.935 0.00271797681698 -0.0124713993511 -789 3.94 0.0027811385251 -0.0127948021119 -790 3.945 0.0028459402556 -0.0131274556891 -791 3.95 0.00291242898136 -0.0134696492094 -792 3.955 0.00298065314524 -0.0138216815987 -793 3.96 0.00305066271001 -0.0141838619404 -794 3.965 0.00312250920998 -0.014556509847 -795 3.97 0.00319624580468 -0.0149399558469 -796 3.975 0.00327192733437 -0.0153345417861 -797 3.98 0.00334961037773 -0.015740621246 -798 3.985 0.00342935331158 -0.0161585599771 -799 3.99 0.00351121637284 -0.0165887363512 -800 3.995 0.00359526172284 -0.0170315418299 -801 4.0 0.00368155351393 -0.0174873814531 -802 4.005 0.00377015795868 -0.0179566743468 -803 4.01 0.00386114340158 -0.0184398542503 -804 4.015 0.0039545803935 -0.018937370066 -805 4.02 0.00405054176891 -0.0194496864302 -806 4.025 0.00414910272605 -0.0199772843078 -807 4.03 0.00425034091005 -0.0205206616104 -808 4.035 0.00435433649935 -0.0210803338398 -809 4.04 0.00446117229521 -0.0216568347578 -810 4.045 0.00457093381484 -0.0222507170832 -811 4.05 0.00468370938792 -0.0228625532173 -812 4.055 0.00479959025692 -0.0234929359995 -813 4.06 0.00491867068121 -0.024142479493 -814 4.065 0.00504104804527 -0.0248118198046 -815 4.07 0.00516682297097 -0.0255016159366 -816 4.075 0.00529609943428 -0.0262125506753 -817 4.08 0.00542898488647 -0.0269453315159 -818 4.085 0.00556559038007 -0.027700691626 -819 4.09 0.00570603069971 -0.0284793908497 -820 4.095 0.0058504244981 -0.0292822167532 -821 4.1 0.00599889443734 -0.030109985715 -822 4.105 0.00615156733583 -0.0309635440615 -823 4.11 0.0063085743209 -0.0318437692512 -824 4.115 0.00647005098758 -0.0327515711084 -825 4.12 0.00663613756361 -0.0336878931099 -826 4.125 0.00680697908102 -0.034653713726 -827 4.13 0.00698272555457 -0.0356500478196 -828 4.135 0.00716353216735 -0.0366779481042 -829 4.14 0.0073495594638 -0.0377385066656 -830 4.145 0.0075409735505 -0.0388328565482 -831 4.15 0.00773794630512 -0.0399621734106 -832 4.155 0.00794065559368 -0.0411276772525 -833 4.16 0.00814928549684 -0.042330634217 -834 4.165 0.00836402654522 -0.0435723584709 -835 4.17 0.0085850759644 -0.0448542141675 -836 4.175 0.00881263792994 -0.0461776174955 -837 4.18 0.00904692383288 -0.0475440388177 -838 4.185 0.00928815255613 -0.0489550049041 -839 4.19 0.00953655076231 -0.0504121012635 -840 4.195 0.00979235319349 -0.0519169745786 -841 4.2 0.0100558029833 -0.0534713352492 -842 4.205 0.0103271519824 -0.0550769600489 -843 4.21 0.0106066610966 -0.0567356949005 -844 4.215 0.0108946006406 -0.0584494577757 -845 4.22 0.0111912507051 -0.0602202417253 -846 4.225 0.0114969015406 -0.062050118046 -847 4.23 0.0118118539562 -0.0639412395903 -848 4.235 0.0121364197367 -0.0658958442267 -849 4.24 0.012470922076 -0.067916258457 -850 4.245 0.0128156960301 -0.0700049011991 -851 4.25 0.0131710889888 -0.0721642877423 -852 4.255 0.0135374611677 -0.0743970338844 -853 4.26 0.0139151861219 -0.0767058602593 -854 4.265 0.014304651281 -0.0790935968639 -855 4.27 0.0147062585078 -0.0815631877955 -856 4.275 0.0151204246812 -0.0841176962079 -857 4.28 0.0155475823042 -0.0867603094993 -858 4.285 0.0159881801386 -0.0894943447425 -859 4.29 0.0164426838677 -0.0923232543688 -860 4.295 0.0169115767876 -0.0952506321199 -861 4.3 0.0173953605294 -0.0982802192798 -862 4.305 0.0178945558128 -0.101415911201 -863 4.31 0.0184097032337 -0.104661764143 -864 4.315 0.0189413640867 -0.10802200243 -865 4.32 0.0194901212233 -0.111501025957 -866 4.325 0.0200565799499 -0.115103418051 -867 4.33 0.0206413689653 -0.118833953712 -868 4.335 0.0212451413402 -0.122697608246 -869 4.34 0.0218685755415 -0.126699566324 -870 4.345 0.0225123765025 -0.130845231472 -871 4.35 0.0231772767419 -0.135140236021 -872 4.355 0.0238640375338 -0.139590451555 -873 4.36 0.0245734501309 -0.144201999854 -874 4.365 0.0253063370442 -0.148981264382 -875 4.37 0.0260635533812 -0.153934902343 -876 4.375 0.026845988246 -0.159069857327 -877 4.38 0.0276545662041 -0.164393372582 -878 4.385 0.0284902488154 -0.169913004955 -879 4.39 0.0293540362382 -0.17563663951 -880 4.395 0.0302469689086 -0.1815725049 -881 4.4 0.0311701292983 -0.187729189489 -882 4.405 0.0321246437553 -0.1941156583 -883 4.41 0.0331116844312 -0.200741270811 -884 4.415 0.0341324712999 -0.207615799658 -885 4.42 0.0351882742722 -0.214749450282 -886 4.425 0.0362804154108 -0.222152881586 -887 4.43 0.0374102712517 -0.229837227642 -888 4.435 0.0385792752363 -0.237814120514 -889 4.44 0.0397889202612 -0.246095714261 -890 4.445 0.0410407613506 -0.254694710173 -891 4.45 0.0423364184582 -0.263624383317 -892 4.455 0.0436775794054 -0.272898610473 -893 4.46 0.0450660029627 -0.282531899512 -894 4.465 0.0465035220816 -0.292539420323 -895 4.47 0.0479920472858 -0.302937037366 -896 4.475 0.0495335702287 -0.313741343932 -897 4.48 0.0511301674268 -0.324969698225 -898 4.485 0.0527840041788 -0.336640261353 -899 4.49 0.0544973386792 -0.348772037343 -900 4.495 0.0562725263372 -0.361384915296 -901 4.5 0.0581120243122 -0.374499713802 -902 4.505 0.0600183962773 -0.388138227742 -903 4.51 0.061994317423 -0.402323277621 -904 4.515 0.0640425797141 -0.417078761574 -905 4.52 0.0661660974138 -0.432429710191 -906 4.525 0.0683679128891 -0.448402344343 -907 4.53 0.0706512027136 -0.465024136173 -908 4.535 0.073019284083 -0.482323873428 -909 4.54 0.0754756215615 -0.500331727349 -910 4.545 0.0780238341766 -0.519079324312 -911 4.55 0.0806677028821 -0.538599821447 -912 4.555 0.0834111784101 -0.558927986473 -913 4.56 0.086258389532 -0.580100281991 -914 4.565 0.089213651754 -0.602154954519 -915 4.57 0.0922814764698 -0.625132128529 -916 4.575 0.0954665805958 -0.64907390581 -917 4.58 0.0987738967184 -0.674024470462 -918 4.585 0.10220858378 -0.700030199868 -919 4.59 0.105776038336 -0.727139782014 -920 4.595 0.109481906417 -0.755404339532 -921 4.6 0.113332096021 -0.784877560882 -922 4.605 0.117332790295 -0.815615839121 -923 4.61 0.121490461414 -0.847678418713 -924 4.615 0.125811885227 -0.881127550889 -925 4.62 0.130304156696 -0.916028658079 -926 4.625 0.134974706183 -0.952450507992 -927 4.63 0.139831316636 -0.990465397941 -928 4.635 0.144882141715 -1.03014935006 -929 4.64 0.150135724932 -1.07158231809 -930 4.645 0.155601019853 -1.11484840651 -931 4.65 0.16128741142 -1.16003610269 -932 4.655 0.167204738482 -1.20723852309 -933 4.66 0.173363317582 -1.25655367412 -934 4.665 0.179773968093 -1.30808472898 -935 4.67 0.18644803878 -1.36194032109 -936 4.675 0.193397435869 -1.41823485552 -937 4.68 0.200634652726 -1.47708883947 -938 4.685 0.208172801234 -1.538629233 -939 4.69 0.216025644979 -1.60298982133 -940 4.695 0.224207634357 -1.67031161036 -941 4.7 0.232733943712 -1.74074324652 -942 4.705 0.241620510648 -1.81444146303 -943 4.71 0.25088407763 -1.89157155397 -944 4.715 0.260542236043 -1.97230787817 -945 4.72 0.270613472835 -2.05683439503 -946 4.725 0.281117219932 -2.14534523411 -947 4.73 0.292073906588 -2.23804530116 -948 4.735 0.303505014862 -2.33515092273 -949 4.74 0.315433138416 -2.43689053224 -950 4.745 0.327882044859 -2.54350540019 -951 4.75 0.340876741855 -2.65525041161 -952 4.755 0.354443547243 -2.7723948941 -953 4.76 0.368610163431 -2.89522349972 -954 4.765 0.383405756347 -3.02403714482 -955 4.77 0.398861039231 -3.15915401153 -956 4.775 0.41500836161 -3.30091061555 -957 4.78 0.431881803779 -3.44966294464 -958 4.785 0.449517277168 -3.605787673 -959 4.79 0.467952630971 -3.76968345691 -960 4.795 0.487227765485 -3.94177231736 -961 4.8 0.507384752575 -4.12250111602 -962 4.805 0.528467963779 -4.31234313117 -963 4.81 0.550524206551 -4.51179974091 -964 4.815 0.573602869206 -4.72140222141 -965 4.82 0.597756075162 -4.94171366863 -966 4.825 0.623038847117 -5.17333105247 -967 4.83 0.649509281848 -5.41688741325 -968 4.835 0.677228736371 -5.67305421097 -969 4.84 0.706262026252 -5.94254383863 -970 4.845 0.736677636918 -6.22611231206 -971 4.85 0.768547948892 -6.52456214925 -972 4.855 0.80194947792 -6.83874545363 -973 4.86 0.83696313106 -7.1695672167 -974 4.865 0.873674479871 -7.51798885654 -975 4.87 0.912174051913 -7.88503201045 -976 4.875 0.952557641892 -8.27178260098 -977 4.88 0.99492664386 -8.67939519657 -978 4.885 1.039388406 -9.10909768949 -979 4.89 1.08605660966 -9.56219631585 -980 4.895 1.13505167436 -10.0400810443 -981 4.9 1.18650119077 -10.5442313627 -982 4.905 1.24054038366 -11.0762224932 -983 4.91 1.29731260703 -11.6377320709 -984 4.915 1.35696987397 -12.2305473228 -985 4.92 1.41967342364 -12.8565727854 -986 4.925 1.48559432829 -13.5178386065 -987 4.93 1.55491414345 -14.2165094776 -988 4.935 1.62782560432 -14.954894247 -989 4.94 1.70453337214 -15.7354562708 -990 4.945 1.78525483427 -16.5608245604 -991 4.95 1.87022096207 -17.4338057949 -992 4.955 1.95967723126 -18.3573972661 -993 4.96 2.05388460937 -19.334800837 -994 4.965 2.15312061585 -20.3694379976 -995 4.97 2.2576804602 -21.4649661082 -996 4.975 2.36787826467 -22.6252959338 -997 4.98 2.48404837798 -23.8546105764 -998 4.985 2.60654678746 -25.1573859257 -999 4.99 2.73575263756 -26.5384127576 -1000 4.995 2.87206986318 -28.0028206236 -1001 5.0 3.01592894733 -29.5561036851 -1002 5.005 3.16778881309 -31.2041486619 -1003 5.01 3.32813886106 -32.9532650805 -1004 5.015 3.49750116418 -34.8102180247 -1005 5.02 3.67643283298 -36.7822636079 -1006 5.025 3.86552856558 -38.8771874117 -1007 5.03 4.06542339778 -41.1033461537 -1008 5.035 4.27679567015 -43.4697128755 -1009 5.04 4.5003702306 -45.9859259687 -1010 5.045 4.73692189228 -48.6623423875 -1011 5.05 4.98727916893 -51.5100954302 -1012 5.055 5.25232831128 -54.541157508 -1013 5.06 5.53301767082 -57.7684083632 -1014 5.065 5.83036241932 -61.2057092413 -1015 5.07 6.14544965515 -64.8679835725 -1016 5.075 6.47944393068 -68.7713047748 -1017 5.08 6.83359323776 -72.932991849 -1018 5.085 7.20923549226 -77.3717135068 -1019 5.09 7.60780556221 -82.1076016453 -1020 5.095 8.0308428886 -87.1623750651 -1021 5.1 8.47999975234 -92.5594744222 -1022 5.105 8.95705024636 -98.3242095025 -1023 5.11 9.46390001734 -104.483920024 -1024 5.115 10.0025968481 -111.068151294 -1025 5.12 10.5753421583 -118.108846194 -1026 5.125 11.1845035092 -125.640555102 -1027 5.13 11.8326282071 -133.700665567 -1028 5.135 12.5224581076 -142.329653702 -1029 5.14 13.2569457368 -151.571359502 -1030 5.145 14.0392718529 -161.473288528 -1031 5.15 14.8728645886 -172.086942643 -1032 5.155 15.7614203254 -183.468182807 -1033 5.16 16.7089264689 -195.677627253 -1034 5.165 17.7196863113 -208.781088723 -1035 5.17 18.7983461863 -222.850054882 -1036 5.175 19.9499251427 -237.962216459 -1037 5.18 21.1798473892 -254.202048193 -1038 5.185 22.4939777874 -271.661448228 -1039 5.19 23.8986607007 -290.440442256 -1040 5.195 25.4007625403 -310.647959428 -1041 5.2 27.0077183864 -332.402687834 -1042 5.205 28.7275831036 -355.834018326 -1043 5.21 30.5690874167 -381.08308641 -1044 5.215 32.5416994626 -408.303923128 -1045 5.22 34.6556923958 -437.664727134 -1046 5.225 36.9222186841 -469.349271621 -1047 5.23 39.3533918079 -503.55846139 -1048 5.235 41.9623761558 -540.512057232 -1049 5.24 44.7634859999 -580.450586842 -1050 5.245 47.7722945362 -623.637463887 -1051 5.25 51.0057540911 -670.361339484 -1052 5.255 54.482328722 -720.938713389 -1053 5.26 58.222140587 -775.716835588 -1054 5.265 62.2471316187 -835.076932894 -1055 5.27 66.5812422252 -899.437799498 -1056 5.275 71.2506089426 -969.259795455 -1057 5.28 76.2837832029 -1045.04930272 -1058 5.285 81.711973641 -1127.36369479 -1059 5.29 87.5693146646 -1216.8168834 -1060 5.295 93.893164347 -1314.08551392 -1061 5.3 100.724435087 -1419.91589085 -1062 5.305 108.10796091 -1535.13172545 -1063 5.31 116.092905777 -1660.64281006 -1064 5.315 124.73321783 -1797.45473792 -1065 5.32 134.088135121 -1946.67980334 -1066 5.325 144.222749115 -2109.54923589 -1067 5.33 155.208633055 -2287.42694343 -1068 5.335 167.124543223 -2481.82496345 -1069 5.34 180.0572022 -2694.42085009 -1070 5.345 194.102174433 -2927.07725682 -1071 5.35 209.36484581 -3181.86401181 -1072 5.355 225.961520551 -3461.08302601 -1073 5.36 244.020650514 -3767.29642351 -1074 5.365 263.684214129 -4103.35834097 -1075 5.37 285.109264557 -4472.45090895 -1076 5.375 308.46966942 -4878.12500478 -1077 5.38 333.958067611 -5324.34645507 -1078 5.385 361.788072356 -5815.54846929 -1079 5.39 392.196753863 -6356.69120514 -1080 5.395 425.447439765 -6953.32950597 -1081 5.4 461.832877143 -7611.69001217 -1082 5.405 501.678806405 -8338.75903774 -1083 5.41 545.348004761 -9142.38282363 -1084 5.415 593.244865738 -10031.3820373 -1085 5.42 645.820591276 -11015.68269 -1086 5.425 703.57908462 -12106.4659962 -1087 5.43 767.0836459 -13316.3401164 -1088 5.435 836.964588164 -14659.5372095 -1089 5.44 913.927910152 -16152.1397986 -1090 5.445 998.765183767 -17812.3411276 -1091 5.45 1092.36483954 -19660.7449851 -1092 5.455 1195.72506302 -21720.7114182 -1093 5.46 1309.96854996 -24018.7558713 -1094 5.465 1436.35940883 -26585.0106144 -1095 5.47 1576.32254765 -29453.7588927 -1096 5.475 1731.46593848 -32664.0541036 -1097 5.48 1903.60622026 -36260.4385302 -1098 5.485 2094.79817923 -40293.7788208 -1099 5.49 2307.36874045 -44822.2385774 -1100 5.495 2543.95621436 -49912.4122166 -1101 5.5 2807.55567471 -55640.6488261 -1102 5.505 3101.57150066 -62094.6002142 -1103 5.51 3429.87830306 -69375.0339383 -1104 5.515 3796.89167797 -77597.9600438 -1105 5.52 4207.65049744 -86897.1298384 -1106 5.525 4667.91276723 -97426.976642 -1107 5.53 5184.26746489 -109366.082529 -1108 5.535 5764.26523328 -122921.272189 -1109 5.54 6416.57136028 -138332.455868 -1110 5.545 7151.14514692 -155878.368733 -1111 5.55 7979.45057787 -175883.38511 -1112 5.555 8914.70419213 -198725.624049 -1113 5.56 9972.16724736 -224846.609452 -1114 5.565 11169.4907256 -254762.805471 -1115 5.57 12527.1235034 -289079.418826 -1116 5.575 14068.7961785 -328506.947433 -1117 5.58 15822.095705 -373881.063382 -1118 5.585 17819.1492531 -426186.553416 -1119 5.59 20097.4397323 -486586.208276 -1120 5.595 22700.7803778 -556455.762347 -1121 5.6 25680.48194 -637426.248155 -1122 5.605 29096.7536364 -731435.460488 -1123 5.61 33020.3884938 -840790.640792 -1124 5.615 37534.795529 -968245.017485 -1125 5.62 42738.4559856 -1117091.50268 -1126 5.625 48747.8993768 -1291277.69016 -1127 5.63 55701.3183864 -1495547.37524 -1128 5.635 63762.9710814 -1735615.19174 -1129 5.64 73128.5560849 -2018382.72409 -1130 5.645 84031.7935812 -2352206.71961 -1131 5.65 96752.5051511 -2747232.95284 -1132 5.655 111626.562261 -3215813.08417 -1133 5.66 129058.17172 -3773026.78288 -1134 5.665 149535.09312 -4437337.81351 -1135 5.67 173647.546875 -5231421.20537 -1136 5.675 202111.783487 -6183209.69609 -1137 5.68 235799.560429 -7327222.25628 -1138 5.685 275775.133279 -8706256.87756 -1139 5.69 323341.839971 -10373555.6006 -1140 5.695 380100.979 -12395584.2516 -1141 5.7 448026.504816 -14855615.686 -1142 5.705 529560.156125 -17858367.867 -1143 5.71 627733.090584 -21536032.8982 -1144 5.715 746322.053888 -26056148.6972 -1145 5.72 890050.744612 -31631923.3162 -1146 5.725 1064850.60201 -38535839.9678 -1147 5.73 1278200.09801 -47117672.8003 -1148 5.735 1539568.25801 -57828464.0874 -1149 5.74 1860997.27824 -71252602.8402 -1150 5.745 2257871.76507 -88150975.6842 -1151 5.75 2749939.74956 -109519339.591 -1152 5.755 3362675.33565 -136667749.506 -1153 5.76 4129107.68815 -171329294.699 -1154 5.765 5092290.5566 -215809903.716 -1155 5.77 6308657.30745 -273196093.331 -1156 5.775 7852608.40245 -347645058.856 -1157 5.78 9822826.27903 -444792652.679 -1158 5.785 12351029.1761 -572331463.941 -1159 5.79 15614195.007 -740836343.412 -1160 5.795 19851761.9704 -964952961.956 -1161 5.8 25390026.834 -1265123750.87 -1162 5.805 32677044.7126 -1670116762.16 -1163 5.81 42332992.355 -2220765999.89 -1164 5.815 55223522.7267 -2975558546.03 -1165 5.82 72567652.5207 -4019067582.33 -1166 5.825 96098076.1892 -5474821115.58 -1167 5.83 128301974.954 -7525167797.49 -1168 5.835 172786897.851 -10442321052.7 -1169 5.84 234843441.663 -14637502185.9 -1170 5.845 322321750.402 -20739806771.4 -1171 5.85 447015573.215 -29724625295.8 -1172 5.855 626879673.777 -43126013542.2 -1173 5.86 889637615.256 -63393728654.1 -1174 5.865 1278749299.07 -94504139730.6 -1175 5.87 1863457472.26 -1.43025428057e+11 -1176 5.875 2756024722.63 -2.20012867219e+11 -1177 5.88 4141916348.74 -3.44455288186e+11 -1178 5.885 6333827617.32 -5.49691352523e+11 -1179 5.89 9870722980.34 -8.95662608449e+11 -1180 5.895 15704145484.1 -1.49296892607e+12 -1181 5.9 25558719893.6 -2.55154000294e+12 - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt deleted file mode 100644 index 3e14f82b19..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/run.in.nvt +++ /dev/null @@ -1,48 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. -# (Try using "run.in.min" and uncomment the line below.) -# read_data system_after_min.data - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.025 -dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Keep the chaperonin fixed. Only let the protein move. - -fix fxlan proteins langevin 0.39 0.39 1.0 48279 -fix fxnve proteins nve - -# Notes: -# The temperature is in reduced units and is set to 0.39 -# which is the folding temperature for the unfrustrated protein. -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, -# as it was in the paper. (Hopefully folding times should be similar.) -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 50 #(time interval for printing out "thermo" data) - -#restart 100000000 restart_nvt - -run 5000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README.txt deleted file mode 100644 index 7756b566db..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README.txt +++ /dev/null @@ -1,27 +0,0 @@ -# This directory demonstrates how to run a short simulation of -# the "unfrustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# -# During this short simulation (run.in.nvt) the protein evolves -# from an unfolded initial conformation to the folded state. -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh deleted file mode 100755 index d5ae1fe5a3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_mpi" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...). Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh deleted file mode 100755 index 886551ffb3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg deleted file mode 100644 index 152fa88ff9..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=200tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=200tau_LR.jpg deleted file mode 100644 index bb269f47f2..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=200tau_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt deleted file mode 100644 index 0dc1f5dd05..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt +++ /dev/null @@ -1,255 +0,0 @@ -# This file defines a pair of coarse-grained protein models used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) - - -1beadUnfrustrated { - - # Note: the "unfrustrated" model is kind of funny looking. (My apologies.) - - # There are 3 atom types (referred to above as B, L, and N) - # Define their masses: - - write_once("Data Masses") { - @atom:B 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -1.3969548 1.7525716 -0.28565118 - $atom:a2 $mol @atom:B 0.0 -0.66847917 1.0738923 -0.39651074 - $atom:a3 $mol @atom:L 0.0 -0.16610379 1.0893417 0.44519456 - $atom:a4 $mol @atom:B 0.0 0.42244126 0.35006314 0.15979926 - $atom:a5 $mol @atom:L 0.0 1.2844393 0.55103218 0.64505356 - $atom:a6 $mol @atom:N 0.0 1.9703715 0.37775946 -0.05267634 - $atom:a7 $mol @atom:N 0.0 2.574926 -0.30399114 0.34330503 - $atom:a8 $mol @atom:N 0.0 2.029546 -1.1256647 0.19829852 - $atom:a9 $mol @atom:B 0.0 1.0936146 -0.76054936 0.1043528 - $atom:a10 $mol @atom:L 0.0 0.74888247 -0.81165991 1.0334863 - $atom:a11 $mol @atom:B 0.0 -0.069536333 -0.26815389 0.94356636 - $atom:a12 $mol @atom:L 0.0 -0.65671052 -0.522532 1.7113065 - $atom:a13 $mol @atom:N 0.0 -1.5278507 -0.10774689 1.4611921 - $atom:a14 $mol @atom:L 0.0 -2.1958878 -0.8403146 1.5521738 - $atom:a15 $mol @atom:N 0.0 -2.6058074 -0.86553455 0.64397232 - $atom:a16 $mol @atom:N 0.0 -1.8447588 -1.1286421 0.042924693 - $atom:a17 $mol @atom:N 0.0 -1.5328721 -0.28576244 -0.40564841 - $atom:a18 $mol @atom:B 0.0 -0.69593879 0.027664412 0.064884008 - $atom:a19 $mol @atom:B 0.0 0.0026517494 -0.66355162 -0.11470678 - $atom:a20 $mol @atom:L 0.0 -0.35479285 -1.2282381 -0.86455878 - $atom:a21 $mol @atom:L 0.0 -0.60202976 -0.47829758 -1.4411001 - $atom:a22 $mol @atom:B 0.0 -0.14616501 0.20157397 -0.87098365 - $atom:a23 $mol @atom:B 0.0 0.7755198 -0.14153019 -0.76838748 - $atom:a24 $mol @atom:L 0.0 1.2465693 0.19738595 -1.5794731 - $atom:a25 $mol @atom:L 0.0 0.77604792 1.0612244 -1.637442 - $atom:a26 $mol @atom:B 0.0 0.44801303 1.1110219 -0.6900789 - $atom:a27 $mol @atom:L 0.0 1.0908651 1.7386382 -0.24229241 - } - - # bond-ID bond-Type atom-ID atom-ID - - write("Data Bonds") { - $bond:b1 @bond:backbone $atom:a1 $atom:a2 - $bond:b2 @bond:backbone $atom:a2 $atom:a3 - $bond:b3 @bond:backbone $atom:a3 $atom:a4 - $bond:b4 @bond:backbone $atom:a4 $atom:a5 - $bond:b5 @bond:backbone $atom:a5 $atom:a6 - $bond:b6 @bond:backbone $atom:a6 $atom:a7 - $bond:b7 @bond:backbone $atom:a7 $atom:a8 - $bond:b8 @bond:backbone $atom:a8 $atom:a9 - $bond:b9 @bond:backbone $atom:a9 $atom:a10 - $bond:b10 @bond:backbone $atom:a10 $atom:a11 - $bond:b11 @bond:backbone $atom:a11 $atom:a12 - $bond:b12 @bond:backbone $atom:a12 $atom:a13 - $bond:b13 @bond:backbone $atom:a13 $atom:a14 - $bond:b14 @bond:backbone $atom:a14 $atom:a15 - $bond:b15 @bond:backbone $atom:a15 $atom:a16 - $bond:b16 @bond:backbone $atom:a16 $atom:a17 - $bond:b17 @bond:backbone $atom:a17 $atom:a18 - $bond:b18 @bond:backbone $atom:a18 $atom:a19 - $bond:b19 @bond:backbone $atom:a19 $atom:a20 - $bond:b20 @bond:backbone $atom:a20 $atom:a21 - $bond:b21 @bond:backbone $atom:a21 $atom:a22 - $bond:b22 @bond:backbone $atom:a22 $atom:a23 - $bond:b23 @bond:backbone $atom:a23 $atom:a24 - $bond:b24 @bond:backbone $atom:a24 $atom:a25 - $bond:b25 @bond:backbone $atom:a25 $atom:a26 - $bond:b26 @bond:backbone $atom:a26 $atom:a27 - } - - # (3-body) Angles are specified below - - # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. - # (These interactions are not determined by atom type.) - # - # Note that some quartets of atoms are listed because their - # potentials contain multiple terms in the Fourier expansion. - # (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!) - # - # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID - - write("Data Dihedrals") { - $dihedral:d1a @dihedral:beta1 $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d1b @dihedral:beta2 $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d2a @dihedral:beta1 $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d2b @dihedral:beta2 $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d3a @dihedral:beta1 $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d3b @dihedral:beta2 $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d4a @dihedral:beta1 $atom:a4 $atom:a5 $atom:a6 $atom:a7 - $dihedral:d4b @dihedral:beta2 $atom:a4 $atom:a5 $atom:a6 $atom:a7 - $dihedral:d5 @dihedral:turn1 $atom:a5 $atom:a6 $atom:a7 $atom:a8 - $dihedral:d6 @dihedral:turn2 $atom:a6 $atom:a7 $atom:a8 $atom:a9 - $dihedral:d7 @dihedral:turn3 $atom:a7 $atom:a8 $atom:a9 $atom:a10 - $dihedral:d8a @dihedral:beta1 $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d8b @dihedral:beta2 $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d9a @dihedral:beta1 $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d9b @dihedral:beta2 $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d10a @dihedral:beta1 $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d10b @dihedral:beta2 $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d11a @dihedral:beta1 $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d11b @dihedral:beta2 $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d12a @dihedral:beta1 $atom:a12 $atom:a13 $atom:a14 $atom:a15 - $dihedral:d12b @dihedral:beta2 $atom:a12 $atom:a13 $atom:a14 $atom:a15 - $dihedral:d13 @dihedral:turn4 $atom:a13 $atom:a14 $atom:a15 $atom:a16 - $dihedral:d14 @dihedral:turn5 $atom:a14 $atom:a15 $atom:a16 $atom:a17 - $dihedral:d15a @dihedral:alpha1 $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d15b @dihedral:alpha2 $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d16a @dihedral:alpha1 $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d16b @dihedral:alpha2 $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d17a @dihedral:alpha1 $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d17b @dihedral:alpha2 $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d18a @dihedral:alpha1 $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d18b @dihedral:alpha2 $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d19a @dihedral:alpha1 $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d19b @dihedral:alpha2 $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d20a @dihedral:alpha1 $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d20b @dihedral:alpha2 $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d21a @dihedral:alpha1 $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d21b @dihedral:alpha2 $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d22a @dihedral:alpha1 $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d22b @dihedral:alpha2 $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d23a @dihedral:alpha1 $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d23b @dihedral:alpha2 $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d24a @dihedral:alpha1 $atom:a24 $atom:a25 $atom:a26 $atom:a27 - $dihedral:d24b @dihedral:alpha2 $atom:a24 $atom:a25 $atom:a26 $atom:a27 - } - - # All consecutively bonded triplets of atoms same 3-body bond-angle - # interaction parameters. Of coarse, we could specify them all explicitly - # (as we did for the dihedrals above), but I wanted to show how to specify - # angles by atom type instead. (You can do this for dihedrals & impropers - # also.) - - # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # (The "*" is a wildcard character. I use "*" to denote any atom-type or - # bond-type which is defined within the current namespace: 1beadUnfrustrated) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 - pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 - pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 - } - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond-Type bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 100.0 1.0 - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # angle-Type anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 13.3333333333 105.0 - } - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - # dihedral_coeff dihedralType dihedralstylename K n d w - # ("w" is the weight for 1-4 pair interactions, which we set to 0) - - # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d - # parameters. I'm hoping this will be fixed eventually. - - write_once("In Settings") { - # Correct version: - #dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57.2957795 0.0 - # Replacing with - dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57 0.0 - # Correct version: - #dihedral_coeff @dihedral:alpha2 charmm 0.375 2 114.591559 0.0 - # Replacing with - dihedral_coeff @dihedral:alpha2 charmm 0.375 2 115 0.0 - dihedral_coeff @dihedral:beta1 charmm -1.5 1 180 0.0 - dihedral_coeff @dihedral:beta2 charmm 0.375 2 360 0.0 - dihedral_coeff @dihedral:turn1 charmm -3.0 1 90 0.0 - # Correct version: - # dihedral_coeff @dihedral:turn2 charmm -3.0 1 11.4591559 0.0 - # Replacing with - dihedral_coeff @dihedral:turn2 charmm -3.0 1 11 0.0 - dihedral_coeff @dihedral:turn3 charmm -3.0 1 -90 0.0 - dihedral_coeff @dihedral:turn4 charmm 0.0 1 0 0.0 - dihedral_coeff @dihedral:turn5 charmm 0.0 1 0 0.0 - } - - write_once("In Settings") { - # Optional: define the atoms in the "proteins" group - group proteins type @atom:B - group proteins type @atom:L - group proteins type @atom:N - } - - # LAMMPS has many available force field styles (and atom styles). - # Here, we pick the ones which work well for this molecular model: - - write_once("In Init") { - # --- Default options for the "1BeadUnfrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - -} # 1beadUnfrustrated - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt deleted file mode 100644 index cbc8fe217c..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt +++ /dev/null @@ -1,45 +0,0 @@ -import "1beadUnfrustrated.lt" - - -# Alternate starting conformation (same molecule): - - -1beadUnfolded inherits 1beadUnfrustrated { - - # This molecule "inherits" all of its features from "1beadUnfrustrated" - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 - $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 - $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 - $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 - $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 - $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 - $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 - $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 - $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 - $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 - $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 - $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 - $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 - $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 - $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 - $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 - $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 - $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 - $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 - $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 - $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 - $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 - $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 - $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 - $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 - $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 - $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 - } - -} # 1beadUnfolded - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt deleted file mode 100644 index 5ebe6efb88..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt +++ /dev/null @@ -1,11 +0,0 @@ -import "1beadUnfrustrated_variants.lt" - - -protein = new 1beadUnfolded # (unfolded conformation, unfrustrated protein) - - -write_once("Data Boundary") { - 0.0 27.0 xlo xhi - 0.0 27.0 ylo yhi - 0.0 27.0 zlo zhi -} diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt deleted file mode 100644 index e49206ee3a..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt +++ /dev/null @@ -1,46 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. -# (Try using "run.in.min" and uncomment the line below.) -# read_data system_after_min.data - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.025 -dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 0.39 0.39 1.0 48279 -fix fxnve all nve - -# Notes: -# The temperature is in reduced units and is set to 0.39 -# which is the folding temperature for the unfrustrated protein. -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, -# as it was in the paper. (Hopefully folding times should be similar.) -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 50 #(time interval for printing out "thermo" data) - -#restart 100000000 restart_nvt - -run 8000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README.txt deleted file mode 100644 index 03361928e1..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README.txt +++ /dev/null @@ -1,44 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -This is an example of a very simple coarse-grained protein. - -This example contains a 1-bead (C-alpha model) representation of the -"unfrustrated" 4-helix bundle model used in this paper: -G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) - -In this model, there are three atom-types (bead-types), H, L, and N -representing one amino-acid each. The "H" beads represent the hydrophobic -amino acids, and are attracted to eachother with a strength of "1.0" -(in dimensionless units of "epsilon"). The "L" and "N" atoms are -hydrophilic and purely repulsive, and only differ in their secondary-structure -propensity (ie their dihedral parameters). - -The dihedral-interaction is bi-stable with two deep local minima (corresponding -to helix-like and sheet-like secondary structure). You can adjust the bias -in favor of one minima or another by modifying the angle-shift parameter in -the appropriate "dihedral_coeff" command in the other .lt file. - -A definition for the 4-sheet beta-barell protein model is also included. -If you want to simulate that molecule instead, then edit the "system.lt" -file (in the "moltemplate_files" subdirectory), and replace this line: -prot = new 4HelixBundle - with -prot = new 4SheetBundle - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_run.sh deleted file mode 100755 index 4b0229453e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_mpi" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...) Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_setup.sh deleted file mode 100755 index 886551ffb3..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg deleted file mode 100644 index b4d919f9e6..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4SheetBundle_t=0.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4SheetBundle_t=0.jpg deleted file mode 100644 index cd65146ffa..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4SheetBundle_t=0.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index 9b4ff25354..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,274 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - write_once("In Init") { - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4SheetBarrel { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, -6) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, -6) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, -6) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, -6) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,6.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-6.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,6.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, -4.5) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, -4.5) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, -4.5) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, -4.5) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,5.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-4.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,5.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - } - # Interactions between different atoms use "repulsive wins" mixing rules - - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # We use the same bond-angle forces whenever - # there are 3 consecutively-bonded atoms: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - - - # From the Bellesia et al 2010 paper: - # for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta)) - # for turns: U_{dih}(\phi) = 0.2*cos(3\phi) - # - # General formula used for "dihedral_style fourier": - # U_{dih}(\phi) = \Sum_{i=1}^m K_i [ 1.0 + cos(n_i \phi - d_i) ] - # - # Syntax: - # dihedralType dihedralstyle m K_1 n_1 d_1 K2 n_2 d_2 ... - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - } - # Note: This next rule is not needed: - # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - # (By reflection symmetry, it's equivalent to the rule above.) - # - # Note: The example in ../../membrane+protein/moltemplate_files/ - # demonstrates how to define dihedral angles for this model - # in an alternate way which might be easier to understand. - - - # --- Mass Units --- - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses (in reduced units): - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh deleted file mode 100755 index 852b9b76f2..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh +++ /dev/null @@ -1,13 +0,0 @@ -# run moltemplate this way - -moltemplate.sh system.lt - -# This will generate various files with names ending in *.in* and *.data -# which are needed by LAMMPS. - -# ------ Other versions: -------- -# -# If you are using the "other_versions/charmm/1beadProtSci2010.lt" file, -# then you must run moltemplate this way: -# -# moltemplate.sh -overlay-dihdedrals system.lt diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt deleted file mode 100644 index 82bc8c5c43..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt +++ /dev/null @@ -1,13 +0,0 @@ -This directory contains other versions of the same molecule -(with the same force-field), implemented in different ways. - -charmm/1beadProtSci2010.lt <-- This applies multiple "charmm" dihedral angle - forces to the same quartet of atoms to create - a Fourier series. (No packages needed.) - - NOTE: You must run moltemplate this way: - - moltemplate.sh -overlay-dihdedrals system.lt - -class2/1beadProtSci2010.lt <-- This uses the "class2" dihedral angles forces - (You must build LAMMPS with the CLASS2 package) diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt deleted file mode 100644 index d57186bee7..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt +++ /dev/null @@ -1,411 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# -# For portability, all definitions in this file are enclosed within -# the "1beadProtSci2010" namespace. To access them, put -# "using namespace 1beadProtSci2010" in your LT file. - -# Strategy: -# -#1) First I'll define some building blocks -# (short helices, sheets and turns of a predetermined length) -# -#2) Then I'll cut and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# -# Doing it this way is optional. It's simpler (but longer) to simply write -# out the entire sequence of all 73 atoms in a single "Data Atoms" section. -# (IE. Don't try to subdivide it.) It's also simpler to explicitly list the -# 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions -# manually (instead of inferring them from the atom type). If your protein -# has helices which are not identical, this would probably be easier. -# Use whichever style you prefer. -# -# -# Note that atom types, bond types, angle types, and dihedral types -# are shared between all molecules defined in the "1beadProtSci2010" family. -# (That's why there is a "../" in their path-names. Otherwise atom, bond, -# angle types, etc... are not shared between different molecules.) -# -# Confusing detail: -# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer). -# These are represented by the "$mol" variable written next to each atom. -# Our protein has multiple subunits (in this case: helices, sheets, turns). -# Because we want the subunits to share the same molecule-ID counter we use -# "$mol:..." instead of "$mol" which tells moltemplate to search for the -# parent molecule's ID. This is optional. If it bothers you, just use "$mol" - - - -1beadProtSci2010 { - - write_once("In Init") { - # -- Default styles for "1beadProtSci2010" -- - units lj - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 4.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # ---- Building blocks: A16, B16, Turn3 ---- - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) - # can be shared. The ".." in "@atom:../CA" tells moltemplate that - # atom type CA is defined in the parent's environment. (We are - # sharing the CA atom type between both the H and P residues. - # The same is true of the ".." in "@bond:../sidechain". - # - # - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # molecule's id number as it's own. - - - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0) - # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9) - - # Note: In the paper, this is described as the "UA2" conformation - # (I played around with the angles until it looked "okay". This is not - # the minimum energy conformation. Further minimization is necessary.) - - # Now bond the pieces together. - # (Note: angle & dihedral interactions will be generated automatically.) - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # <-- create a variable for the parent's Molecule-ID - } - - 4SheetBundle { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0) - # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses: - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - - } - - - - # -------------------------------------------------------------------- - # -- In this example, all force field parameters are stored in the -- - # -- file named "In Settings". They can also go in sections like -- - # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... -- - # -------------------------------------------------------------------- - - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - } - # (Interactions between different atom types use "arithmetic" - # and "maxmax" ("repulsion-wins") mixing rules.) - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond_coeff bondType bondstylename k r0 - # - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # The corresponding command is: - # - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded - # together. We do this by to asking moltemplate to generate this - # 3-body interaction whenever 3 consecutively bonded atoms satisfy - # the following type requirement: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone * * * * * - } - - - - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - # dihedral_coeff dihedralType dihedralstylename K n d w - # ("w" is the weight for 1-4 pair interactions, which we set to 0) - - write_once("In Settings") { - dihedral_coeff @dihedral:turn charmm 0.2 3 0 0 - dihedral_coeff @dihedral:term3 charmm 1.2 3 0 0 - - dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65 0 - dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62 0 - dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60 0 - dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57 0 - dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55 0 - } - - #write_once("In Settings") { - # dihedral_coeff @dihedral:turn charmm 0.2 3 0.0 0 - # dihedral_coeff @dihedral:term3 charmm 1.2 3 0.0 0 - # dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65.0 0 - # dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62.5 0 - # dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60.0 0 - # dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57.5 0 - # dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55.5 0 - #} - - # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy - # the following type requirements: - - write_once("Data Dihedrals By Type") { - # The dihedral interaction between backbone atoms in the helix or sheet-like - # regions is proportional to the sum of two terms: cos(phi+delta)+cos(3*phi) - # where delta is a constant used to control the bias between helices/sheets. - # As of 2013-4-07, the "fourier", "table", "class2", and "charmm", - " dihedral_styles can implement this potential. - # However dihedral_style "charmm" can only handle one cosine term at a time. - # So we use two commands to create two dihedral interactions for the same - # set of of four atoms ("cos3" and "delta60_0"). (To allow the - # superposition of multiple dihedral interactions on the same atoms, - # be sure to run moltemplate with the "-overlay-dihdedrals" argument.) - # - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - @dihedral:term3 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - - @dihedral:term3 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - - @dihedral:term3 @atom:L @atom:H @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - - @dihedral:term3 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - - # Comment out the next 4 lines: (They are redundant with the lines above) - #@dihedral:term3 @atom:L @atom:L @atom:H @atom:H * * * - #@dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * - #@dihedral:term3 @atom:L @atom:H @atom:L @atom:H * * * - #@dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * - # (Redundant: The LLHH pattern is identical to HHLL after order reversal) - # (Redundant: The LHLH pattern is identical to HLHL after order reversal) - - # Right now the dihedral-angle settings are "unfrustrated", meaning that the - # peptide backbone is equally happy to adopt helical or sheet-like secondary - # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)). - # You can change that by changing "delta60_0" to one of the other choices. - - # Any dihedral interactions containing "N" atoms use the @dihedral:turn - # interaction (which is much weaker). - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - # Comment out the next 4 lines: (They are redundant with the lines above) - # @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt deleted file mode 100644 index a0e305f844..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt +++ /dev/null @@ -1,385 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# -# For portability, all definitions in this file are enclosed within -# the "1beadProtSci2010" namespace. To access them, put -# "using namespace 1beadProtSci2010" in your LT file. - -# Strategy: -# -#1) First I'll define some building blocks -# (short helices, sheets and turns of a predetermined length) -# -#2) Then I'll cut and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# -# Doing it this way is optional. It's simpler (but longer) to simply write -# out the entire sequence of all 73 atoms in a single "Data Atoms" section. -# (IE. Don't try to subdivide it.) It's also simpler to explicitly list the -# 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions -# manually (instead of inferring them from the atom type). If your protein -# has helices which are not identical, this would probably be easier. -# Use whichever style you prefer. -# -# -# Note that atom types, bond types, angle types, and dihedral types -# are shared between all molecules defined in the "1beadProtSci2010" family. -# (That's why there is a "../" in their path-names. Otherwise atom, bond, -# angle types, etc... are not shared between different molecules.) -# -# Confusing detail: -# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer). -# These are represented by the "$mol" variable written next to each atom. -# Our protein has multiple subunits (in this case: helices, sheets, turns). -# Because we want the subunits to share the same molecule-ID counter we use -# "$mol:..." instead of "$mol" which tells moltemplate to search for the -# parent molecule's ID. This is optional. If it bothers you, just use "$mol" - - - -1beadProtSci2010 { - - write_once("In Init") { - # -- Default styles for "1beadProtSci2010" -- - units lj - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid class2 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 rsoftcore 1 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 4.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # ---- Building blocks: A16, B16, Turn3 ---- - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) - # can be shared. The ".." in "@atom:../CA" tells moltemplate that - # atom type CA is defined in the parent's environment. (We are - # sharing the CA atom type between both the H and P residues. - # The same is true of the ".." in "@bond:../sidechain". - # - # - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # molecule's id number as it's own. - - - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0) - # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9) - - # Note: In the paper, this is described as the "UA2" conformation - # (I played around with the angles until it looked "okay". This is not - # the minimum energy conformation. Further minimization is necessary.) - - # Now bond the pieces together. - # (Note: angle & dihedral interactions will be generated automatically.) - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # <-- create a variable for the parent's Molecule-ID - } - - 4SheetBundle { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0) - # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses: - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - - } - - - - # -------------------------------------------------------------------- - # -- In this example, all force field parameters are stored in the -- - # -- file named "In Settings". They can also go in sections like -- - # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... -- - # -------------------------------------------------------------------- - - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 0 0 0 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0 - } - # (Interactions between different atom types use "arithmetic" - # and "maxmax" ("repulsion-wins") mixing rules.) - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond_coeff bondType bondstylename k r0 - # - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # The corresponding command is: - # - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded - # together. We do this by to asking moltemplate to generate this - # 3-body interaction whenever 3 consecutively bonded atoms satisfy - # the following type requirement: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone * * * * * - } - - - - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - - # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x)) (delta=60) - # (scratchwork: 1.2*cos(x+60) = -1.2*cos(x+60-180) = -1.2*cos(x-120)) - # and 1.2*cos(3x) = -1.2*cos(3x-180) - # and 0.2*cos(x) = -0.2*cos(x - 180) - # This way, the energies match exactly with the implementation using charmm dihedrals.) - # - # dihedralType dihedralstylename K1 phi1 K2 phi2 K3 phi3 - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 class2 1.2 120.0 0 0 1.2 180.0 - dihedral_coeff @dihedral:turn class2 0 0 0 0 0.2 180.0 - - # All of the cross-terms (for the class2 force-field) are zero (see docs): - dihedral_coeff @dihedral:delta60_0 class2 mbt 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 ebt 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 at 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 aat 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 bb13 0 0 0 - dihedral_coeff @dihedral:turn class2 mbt 0 0 0 0 - dihedral_coeff @dihedral:turn class2 ebt 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:turn class2 at 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:turn class2 aat 0 0 0 - dihedral_coeff @dihedral:turn class2 bb13 0 0 0 - } - - # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy - # the following type requirements: - - write_once("Data Dihedrals By Type") { - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - - #### Comment out the next 6 lines: (They are redundant with the lines above) - ## @dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * - ## @dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * - ## @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - ################################################################### - } - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt deleted file mode 100644 index 6300c4ce3f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt +++ /dev/null @@ -1,12 +0,0 @@ -import "1beadProtSci2010.lt" - -using namespace 1beadProtSci2010 - -prot = new 4HelixBundle - -write_once("Data Boundary") { - 0 100 xlo xhi - 0 100 ylo yhi - 0 100 zlo zhi -} - diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt deleted file mode 100644 index a0f02dc738..0000000000 --- a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt +++ /dev/null @@ -1,44 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. -# (Try using "run.in.min" and uncomment the line below) -# read_data system_after_min.data - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.008 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 0.4 0.4 1.0 48279 -fix fxnve all nve - -# Notes: -# The temperature is in reduced units and is set to 0.4. -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0. -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 500 #(time interval for printing out "thermo" data) - -restart 10000000 restart_nvt - -run 1000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt deleted file mode 100644 index 990c6f2f56..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt +++ /dev/null @@ -1,114 +0,0 @@ - This example shows how to build a multicomponent spherical vesicle. - The lipid bilayer is composed of two different lipids (DPPC and DLPC). - The vesicle also contains trans-membrane protein inclusions. - - The coordinates for the vesicle are constructed by PACKMOL (see below). - - The DPPC lipid model is described here: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) - (The DLPC model is a truncated version of DPPC. Modifications discussed below.) - The protein model is described here: - G. Bellesia, AI Jewett, and J-E Shea, - Protein Science, Vol19 141-154 (2010) - ---- PREREQUISITES: --- - -1) This example requires PACKMOL. You can download PACKMOL here: - - http://www.ime.unicamp.br/~martinez/packmol/ - - (Moltemplate does not come with an easy way to generate spherically-symmetric - structures, so I used the PACKMOL program to move the molecules into position.) - -2) This example requires the "dihedral_style fourier", which is currently -in the USER-MISC package. Build LAMMPS with this package enabled using - make yes-user-misc -before compiling LAMMPS. -(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.) - -3) This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then - a) download the "additional_lammps_code" from - http://moltemplate.org (upper-left corner menu) - b) unpack it - c) copy the .cpp and .h files to the src folding of your lammps installation. - d) (re)compile LAMMPS. - ------- Details ------- - -This example contains a coarse-grained model of a 4-helix bundle protein -inserted into a lipid bilayer (made from a mixture of DPPC and DLPC). - - -- Protein Model: -- - -The coarse-grained protein is described in: - G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -Here we use the "AUF2" model described in that paper. -(The hydrophobic beads face outwards.) - - -- Memebrane Model: -- - -The DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -The bending stiffness of each lipid has been increased to compensate -for the additional disorder resulting from mixing two different types -of lipids together. (Otherwise pores appear.) -Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models -have not been carefully parameterized to reproduce the correct behavior in -a lipid bilayer mixture. - - -- Interactions between the proteins and lipids -- - -This is discussed in the "system.lt" file. - ---- Building the files necessary to run a simulation in LAMMPS --- - -step 1) Run PACKMOL - - Type these commands into the shell. - (Each command could take several hours.) - -cd packmol_files - packmol < step1_proteins.inp # This step determines the protein's location - packmol < step2_innerlayer.inp # this step builds the inner monolayer - packmol < step3_outerlayer.inp # this step builds the outer monolayer -cd .. - -step 2) Run MOLTEMPLATE - Type these commands into the shell. - (This could take up to 10 minutes.) - -cd moltemplate_files - moltemplate.sh system.lt -xyz ../system.xyz - mv -f system.in* system.data ../ - cp -f table_int.dat ../ -cd .. - ---- Running LAMMPS --- - -step3) Run LAMMPS: - Type these commands into the shell. - (This could take days.) - -lmp_linux -i run.in.min # Minimize the system (important, and very slow) - -lmp_linux -i run.in.nvt # Run a simulation at constant volume - -If you have compiled the MPI version of lammps, you can run lammps in parallel: - -mpirun -np 4 lmp_linux -i run.in.min - or -mpirun -np 4 lmp_linux -i run.in.nvt - -(Assuming you have 4 cores, for example.) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt deleted file mode 100644 index f1b1904a8d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt +++ /dev/null @@ -1,20 +0,0 @@ -WARNING: - - This is not a realistic simulation of proteins in a lipid membrane. This -example was only intented to be a technical demonstration to show how to -combine totally different kinds of coarse-grained molecules (with different -kinds of force-fields) together in the same simulation in LAMMPS. Tuning the -force-field parameters to get realistic results was not the goal. I did -not take the extra time to do this. If you have suggestions for changes, -please email me (jewett.aij at gmail dot com). - - In addition, I have noticed that newer versions of PACKMOL do not -always succeed at generating a spherical vesicle in a reasonable amount of time. -(You may have to play with the .inp files in the packmol_files directory - to get PACKMOL to produce any files at all. - -(NOTE: This example also demonstrantes how to use an external program - ("packmol") to generate the coordinates for the atoms in the system. - PLEASE USE "packmol", NOT "ppackmol". -the parallel version of "packmol". - This is because "ppackmol" is more likely to get caught in infinite loops.) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh deleted file mode 100755 index fcc87a6bf4..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh +++ /dev/null @@ -1,24 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with MOLTEMPLATE and PACKMOL: -# system.in.init, system.in.settings, system.in.coords, system.data, -# and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - -lmp_mpi -i run.in.min # Minimize the system (important, and very slow) - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.min -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh deleted file mode 100755 index fa3986e737..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh +++ /dev/null @@ -1,69 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - -# First, generate the coordinates (the "system.xyz" file). -# (This can be a very slow process.) - -# check if packmol exists before running -if ! hash packmol 2>/dev/null; then - echo "packmol not found. This example cannot be run." - exit 1 -fi - -cd packmol_files - - # You must run each packmol commend one after the other. - # NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding - # "inp" file. This should not happen. You can also usually interrupt - # packmol after 30 minutes, and the solution at that point (an .xyz file) - # should be good enough for use. - packmol < step1_proteins.inp # This step determines the protein's location - # It takes ~20 minutes (on an intel i7) - packmol < step2_innerlayer.inp # this step builds the inner monolayer - # It takes ~90 minutes - packmol < step3_outerlayer.inp # this step builds the outer monolayer - # It takes ~4 hours - - - # NOTE: PLEASE USE "packmol", NOT "ppackmol". ("ppackmol" is the parallel - # version of packmol using OpemMP. This example has NOT been tested - # with "ppackmol". Our impression was that the "ppackmol" version - # is more likely to get stuck in an infinite loop. -Andrew 2015-8) - - - # Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates - # in all the atoms of all the molecules. Later we will run moltemplate.sh - # using the "-xyz ../system.xyz" command line argument. That will instruct - # moltemplate to look for a file named "system.xyz" in the parent directory. - # So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it - # to this directory so that later moltemplate.sh can find it. - - mv -f step3_outerlayer.xyz ../system.xyz -cd .. - - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -xyz ../system.xyz system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt deleted file mode 100644 index a3e3ed620e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg deleted file mode 100644 index c3ff599560..0000000000 Binary files a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index 2e510ebd9e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,233 +0,0 @@ -# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle (or a 4-strand beta-barrel). -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0 - $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6 - $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2 - $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8 - $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4 - $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0 - $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6 - $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2 - $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8 - $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4 - $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0 - $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6 - $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2 - $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8 - $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4 - $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0 - $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44 - $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - - # ----- Now build a larger molecule using A16 and T3 ------- - - # Create a 4-Helix bundle. - # In this version, the hydrophobic beads are poing outward. - # I oriented them this way because I want to place this protein in a membrane. - # (There is another file in this directory containing alternate version - # of this same molecule with the hydrophobic beads pointing inward.) - - 4HelixInsideOut { - helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6) - - turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9) - turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0) - turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOut - - - # -------- Minor coordinates adjustment: ----------- - - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6 = 0.8) - - 4HelixInsideOut.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - - - # -------------- Force-Field Parameters ------------ - - # Units and force-field styles for this protein model - # (These can be overridden later.) - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - # --- Distance Units --- - # In this version of the model, sigma (the bond-length - # and particle diameter) is rounded to 4.8 Angstroms. - # - # --- Energy & Temperature Units --- - # In this protein model, "epsilon" represents the free energy - # bonus for bringing two hydrophobic amino acids together. - # Here I choose to set epsilon to 1.806551818181818 kCal/mole. - # This value was chosen so that a temperature of 300 Kelvin lies at - # 0.33 epsilon, which is the unfolding temperature of the marginally stable - # "ASF1" protein model from the Bellesia et al 2010 paper. - # This choice insures that both the "ASF1" model from that paper, - # as well as the much more stable "AUF2" protein we use here (which - # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin, - # in the bulk at least. (However it's not clear that these energy - # parameters will work well for a protein in membrane. Perhaps I'll - # run some tests and fine tune these parameters for this scenario.) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 4.8 1 -1 - pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - } - - # The exact value of the bond_coeff does not matter too much as long as - # it is "stiff enough". Here I use a softer bond spring than the one - # used in the paper so that I can increase the time step. - # I also use a relatively soft spring to constrain the bond angles. - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:1beadProtSci2010/backbone harmonic 10.0 4.8 - } - - - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # angle_coeff angleType anglestylename k theta0 - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 100.0 105.0 - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - # For a chain of sH and sL atoms, use the @dihedral:delta65_0 - # parameters. (This corresponds to the "AUF2" model from the - # Bellesia et. al 2010 paper.) - - @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * * - - # If "tN" (turn) atoms are present, use the @dihedral:turn parameters - - @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * * - } - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # --- Mass Units --- - # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down): - write_once("Data Masses") { - @atom:1beadProtSci2010/sH 100.0 - @atom:1beadProtSci2010/sL 100.0 - @atom:1beadProtSci2010/tN 100.0 - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt deleted file mode 100644 index 38b1b48f88..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt +++ /dev/null @@ -1,225 +0,0 @@ -### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ## -### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE## -# -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) - -import "1beadProtSci2010.lt" - -# We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. - - -1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier - # This way we don't have to start from scratch. We can - # use all the atom types and angle settings defined earlier - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0 - $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8 - $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6 - $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4 - $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2 - $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0 - $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8 - $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6 - $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4 - $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2 - $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0 - $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8 - $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6 - $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4 - $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2 - $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - # ----- Now build larger molecules using B16 and T3 ------- - - - 4SheetBarrel { - sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0) - sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0) - sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0) - sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # Below I define several alternate conformations of the"4HelixBundleInsideOut" - # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however. - - 4HelixBundle { - helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - - turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2) - turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9) - turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4) - - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixBundle - - - - - # --- alternate conformations (same molecule) ---- - - # In the following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixBundleLoose { - - helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # In following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixInsideOutLoose { - helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8) - turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2) - turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOutLoose - - - - - # In the following version, the 4 helices are arranged next to each other, - # side-by-side, in a planar conformation (instead of a compact bundle). - - 4HelixPlanar { - helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0) - helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0) - helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0) - helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8) - turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8) - turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixPlanar - - - # -------- Minor coordinates adjustment: ----------- - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6.0 = 0.8) - - 4SheetBarrel.scale(0.8) - 4HelixBundle.scale(0.8) - 4HelixBundleLoose.scale(0.8) - 4HelixInsideOutLoose.scale(0.8) - 4HelixPlanar.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt deleted file mode 100644 index 24be50aced..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt +++ /dev/null @@ -1,196 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# A truncated version of this lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer mixture. -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - #angle_style hybrid cosine/delta # <- used in the original article - angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - # harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper - # to attempt to compensate for the fact that here we are using a lipid - # mixture of DPPC and DLPC. (The mixture of lipids introduces a great deal - # of disorder into the bilayer which would not be present in a DPPC bilayer. - # This causes pores to form. Increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction between head beads from different types of lipids - # is (currently) repulsive: - pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - } # write_once("In Settings") - - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh deleted file mode 100755 index a5590ffa00..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh +++ /dev/null @@ -1,22 +0,0 @@ -# This example shows how to build a multicomponent spherical vesicle. -# The lipid bilayer is composed of two different lipids (DPPC and DLPC), -# The vesicle contains 120 trans-membrane protein inclusions. -# -# ---------------- Prerequisites: ------------------ -# You must run packmol to generate the coordinates beforehand. -# Afterwards, move and rename the final coordinate file to "../system.xyz" -# To do this, check the README.sh file in the ../packmol_files directory. -# (or follow these instructions below) -# -# cd ../packmol_files -# packmol < step1_proteins.inp -# packmol < step2_innerlayer.inp -# packmol < step3_outerlayer.inp -# cp step3_outerlayer.xyz ../system.xyz -# -# These steps could take a few hours. -# -# --- After you have done that, you can run moltemplate using this command: --- - -moltemplate.sh system.lt -xyz ../system.xyz - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py deleted file mode 100755 index 1158a9cf75..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index e7f0fe462e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt deleted file mode 100644 index f73c0d5f1d..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt +++ /dev/null @@ -1,166 +0,0 @@ -# Description: -# -# This example shows how to build a multicomponent spherical vesicle. -# The lipid bilayer is composed of two different lipids (DPPC and DLPC), -# The vesicle contains 120 trans-membrane protein inclusions. -# -# The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# The protein model is described here: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) -# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to -# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293 -# -# NOTE: THE COORDINATES FOR THESE MOLECULES ARE GENERATED BY PACKMOL (see below) -# -# NOTE: -# This example may require additional features to be added to LAMMPS. -# If LAMMPS complains about an "Invalid pair_style", then copy the code -# in the "additional_lammps_code" directory into your LAMMPS "src" directory -# and recompile LAMMPS. - -# First, load the definitions of the molecules we will need: - -import "CGLipidBr2005.lt" -using namespace CGLipidBr2005 - -import "1beadProtSci2010.lt" -using namespace 1beadProtSci2010 - -# PREREQUISITES: -# Coordinates for the molecules in this example are loaded from an .XYZ file -# created by PACKMOL. This must be done in advance. (See ../packmol_files/) -# -# The XYZ file was created by PACKMOL in 3 steps: -# (Add the proteins, then pack lipids in the inner & outer layers around them.) -# -# step1) Creae 120 proteins. Distribute them on the surface of the sphere. -# -# step2) Keeping the coordinates from step1 fixed, -# a) first we add 9500 DPPC lipids to the inner monolayer -# b) then we add 9500 DLPC lipids to the inner monolayer -# -# step3) Keeping the coordinates from steps 1 and 2 fixed, -# a) first we add 12500 DPPC lipids to the outer monolayer -# b) then we add 12500 DLPC lipids to the outer monolayer -# -# The order that molecules are created in moltemplate should match the order -# they appear in the final XYZ file created by PACKMOL. (See above.) -# Consequently I instantiate the molecules in the same order here: - - -# Step 1) ---- protein inclusions ---- - -proteins = new 4HelixInsideOut [120] - -# Step 2a) ---- inner monolayer ---- -dppc_in = new DPPC [9500] -# Step 2b) -dlpc_in = new DLPC [9500] - -# Step 3a) ---- outer monolayer ---- -dppc_out = new DPPC [12500] -# Step 3b) -dlpc_out = new DLPC [12500] - - - -# ------------------ boundary conditions -------------------- - -write_once("Data Boundary") { - -500.0 500.0 xlo xhi - -500.0 500.0 ylo yhi - -500.0 500.0 zlo zhi -} - - -# -------- interactions between protein and lipids ---------- - -# Note: All atom types must include the full path (the name of -# the namespace which defined them as well as the atom type name). -# (This is because we are no longer inside that namespace.) - - -write_once("In Settings") { - - # Interactions between the protein and lipid atoms are usually - # determined by mixing rules. However this is not possible some - # for atoms (such as the "int" atoms in the lipid model which - # interact using -1/r^2 attraction). Lorentz-Berthelot mixing - # rules do not make sense for these atoms so we must explicitly - # define their interaction with all other atoms. - - # i j pairstylename eps sig K L - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - # We want the interactions between hydrophobic residues and atoms in - # the interior of the lipid to be energetically similar to the attractive - # interactions between hydrophobic residues. (See 1beadProtSci2010.) - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - - # All other interactions between proteins and lipids are steric. - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - - # We also add an artificial attractive interaction between the - # turn residues of the protein and the lipid head groups in - # order to keep the protein upright. This might not be necessary - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - - # Add a weak attractive interaction between hydrophilic "sL" beads - # (Whose strength mimics the strength of interaction between tail beads - # in the lipid. This was absent from the original protein model. - # However without some kind of weak attraction between residues, - # the negative pressure in the interior of the bilayer membrane - # allways pulls the protein apart. Recall that in the membrane, - # the hydrophobic beads in the protein will face outwards towards the lipid - # tails leaving the hydrophilic amino acids of the protein in the interior. - # In reality, these polar groups form hydrogen bonds with each other.) - - pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.3286 6.0 0.4 -1 - - # However these hydrophilic amino acids are not attracted to - # the bilayer interior. - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - -} - - - - -# Finally, we must combine the two force-field styles which were used for -# the coarse-grained lipid and protein. To do that, we write one last time -# to the "In Init" section. When reading the "Init" section LAMMPS will -# read these commands last and this will override any earlier settings. - -write_once("In Init") { - # -- These styles override earlier settings -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid cosine/delta harmonic - dihedral_style hybrid fourier - improper_style none - pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" -} - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 1.88 4272074.43377 27268725.7382 -95 1.9 3762612.01167 23764025.6584 -96 1.92 3318314.28383 20739619.609 -97 1.94 2930293.18879 18125675.4316 -98 1.96 2590946.89128 15863086.114 -99 1.98 2293763.15199 13901736.4186 -100 2.0 2033154.33079 12199063.3122 -101 2.02 1804318.68586 10718858.1296 -102 2.04 1603123.57305 9430268.02169 -103 2.06 1426006.91783 8306962.01537 -104 2.08 1269893.96121 7326433.30293 -105 2.1 1132126.79514 6469414.48445 -106 2.12 1010404.62602 5719386.63441 -107 2.14 902733.052344 5062166.44376 -108 2.16 807380.928986 4485558.44681 -109 2.18 722843.627253 3979061.59742 -110 2.2 647811.695319 3533621.30686 -111 2.22 581144.085827 3141419.57242 -112 2.24 521845.251959 2795697.07302 -113 2.26 469045.525153 2490602.13576 -114 2.28 421984.280794 2221062.32522 -115 2.3 379995.475978 1982675.10836 -116 2.32 342495.208369 1771614.62868 -117 2.34 308970.999537 1584552.10475 -118 2.36 278972.551763 1418587.76828 -119 2.38 252103.765513 1271192.59046 -120 2.4 228015.837009 1140158.32224 -121 2.42 206401.282366 1023554.60663 -122 2.44 186988.75765 919692.114521 -123 2.46 169538.563484 827090.818108 -124 2.48 153838.739168 744452.651831 -125 2.5 139701.665073 670637.92543 -126 2.52 126961.103835 604644.949624 -127 2.54 115469.620781 545592.416037 -128 2.56 105096.332511 492704.141327 -129 2.58 95724.9397832 445295.843157 -130 2.6 87252.0069441 402763.664479 -131 2.62 79585.4554502 364574.203947 -132 2.64 72643.2434671 330255.845328 -133 2.66 66352.2073932 299391.208536 -134 2.68 60647.0444312 271610.570248 -135 2.7 55469.4181565 246586.123584 -136 2.72 50767.1714483 224026.964698 -137 2.74 46493.633237 203674.709811 -138 2.76 42607.0073083 185299.659567 -139 2.78 39069.8329526 168697.439095 -140 2.8 35848.5085794 153686.051901 -141 2.82 32912.8705664 140103.294183 -142 2.84 30235.8206098 127804.483324 -143 2.86 27792.9956998 116660.460548 -144 2.88 25562.4755962 106555.833042 -145 2.9 23524.5233195 97387.4254387 -146 2.92 21661.3547409 89062.9145204 -147 2.94 19956.9338374 81499.6244039 -148 2.96 18396.7906059 74623.4624292 -149 2.98 16967.8589974 68367.9785194 -150 3.0 15658.3325568 62673.5329856 -151 3.02 14457.5357325 57486.5596649 -152 3.04 13355.809067 52758.912937 -153 3.06 12344.4066925 48447.2886046 -154 3.08 11415.4047444 44512.7098736 -155 3.1 10561.6194689 40920.0707567 -156 3.12 9776.5339459 37637.7301715 -157 3.14 9054.23247117 34637.1508274 -158 3.16 8389.34175838 31892.5777179 -159 3.18 7776.97821258 29380.7516608 -160 3.2 7212.7006167 27080.6538766 -161 3.22 6692.4676457 24973.2780793 -162 3.24 6212.59969004 23041.4269669 -163 3.26 5769.74452856 21269.5303734 -164 3.28 5360.84644195 19643.4826615 -165 3.3 4983.1184041 18150.4972204 -166 3.32 4634.01702836 16778.97618 -167 3.34 4311.21998136 15518.393672 -168 3.36 4012.60560869 14359.191159 -169 3.38 3736.23454428 13292.6835236 -170 3.4 3480.33310029 12310.9747549 -171 3.42 3243.27825585 11406.8822043 -172 3.44 3023.58408279 10573.8684961 -173 3.46 2819.88946345 9805.98028003 -174 3.48 2630.94697101 9097.79310596 -175 3.5 2455.61279669 8444.36177626 -176 3.52 2292.83761972 7841.17560602 -177 3.54 2141.65832756 7284.11808108 -178 3.56 2001.19050257 6769.43046025 -179 3.58 1870.62160083 6293.67891689 -180 3.6 1749.20475558 5853.72485855 -181 3.62 1636.25314534 5446.69810179 -182 3.64 1531.13487237 5069.97261409 -183 3.66 1433.26830277 4721.1445646 -184 3.68 1342.11782445 4398.01245332 -185 3.7 1257.18998347 4098.55911171 -186 3.72 1178.02996319 3820.93539003 -187 3.74 1104.21837425 3563.44536511 -188 3.76 1035.36832639 3324.53291993 -189 3.78 971.122756088 3102.76956138 -190 3.8 911.151986554 2896.84335615 -191 3.82 855.151498616 2705.54887715 -192 3.84 802.83989347 2527.77806329 -193 3.86 753.957029799 2362.51190574 -194 3.88 708.262319576 2208.81288195 -195 3.9 665.533168297 2065.81806693 -196 3.92 625.563546756 1932.73285812 -197 3.94 588.162682667 1808.82525631 -198 3.96 553.153861545 1693.42065104 -199 3.98 520.373327227 1585.89706361 -200 4.0 489.669273313 1485.68080556 -201 4.02 460.900917596 1392.24251449 -202 4.04 433.937652306 1305.09353282 -203 4.06 408.6582636 1223.78259822 -204 4.08 384.950214367 1147.89281764 -205 4.1 362.708984933 1077.03889938 -206 4.12 341.837466738 1010.86461999 -207 4.14 322.245404503 949.040505266 -208 4.16 303.848882793 891.261706073 -209 4.18 286.569853265 837.246052066 -210 4.2 270.33569919 786.732267446 -211 4.22 255.078834164 739.47833469 -212 4.24 240.736332164 695.259993326 -213 4.26 227.249586386 653.869362042 -214 4.28 214.563994495 615.113673492 -215 4.3 202.628668126 578.814112106 -216 4.32 191.396164684 544.804746089 -217 4.34 180.822239621 512.931545605 -218 4.36 170.865617553 483.051479815 -219 4.38 161.487780703 455.031686127 -220 4.4 152.652773286 428.748705595 -221 4.42 144.327020575 404.087778912 -222 4.44 136.479161479 380.942197972 -223 4.46 129.07989358 359.212708377 -224 4.48 122.101829632 338.806958688 -225 4.5 115.519364658 319.638992577 -226 4.52 109.308552789 301.628780369 -227 4.54 103.446993117 284.701786758 -228 4.56 97.9137238447 268.788571763 -229 4.58 92.6891241175 253.824422244 -230 4.6 87.7548229339 239.749011508 -231 4.62 83.0936146036 226.506084761 -232 4.64 78.6893802546 214.043168343 -233 4.66 74.5270149351 202.31130085 -234 4.68 70.5923598871 191.264784422 -235 4.7 66.8721396072 180.860954593 -236 4.72 63.353903336 171.05996726 -237 4.74 60.0259706488 161.824601429 -238 4.76 56.8773808439 153.120076496 -239 4.78 53.8978458491 144.913882966 -240 4.8 51.0777063884 137.175625538 -241 4.82 48.4078911713 129.876877635 -242 4.84 45.8798788842 122.991046476 -243 4.86 43.485662782 116.493247913 -244 4.88 41.2177176913 110.360190267 -245 4.9 39.0689692529 104.570066494 -246 4.92 37.0327652428 99.1024540566 -247 4.94 35.102848823 93.9382219092 -248 4.96 33.2733335874 89.05944408 -249 4.98 31.5386802724 84.4493193479 -250 5.0 29.8936750183 80.0920965658 -251 5.02 28.3334090704 75.9730052143 -252 5.04 26.8532598202 72.0781907976 -253 5.06 25.4488730938 68.3946547294 -254 5.08 24.116146599 64.9101983786 -255 5.1 22.8512144543 61.6133709734 -256 5.12 21.650432722 58.4934210835 -257 5.14 20.5103658787 55.5402514226 -258 5.16 19.4277741591 52.7443767307 -259 5.18 18.3996017121 50.0968845179 -260 5.2 17.4229655155 47.5893984632 -261 5.22 16.4951449988 45.2140442802 -262 5.24 15.6135723236 42.9634178757 -263 5.26 14.775823281 40.8305556374 -264 5.28 13.979608762 38.808906703 -265 5.3 13.2227667648 36.8923070701 -266 5.32 12.5032549016 35.0749554196 -267 5.34 11.8191433738 33.3513905323 -268 5.36 11.1686083831 31.7164701895 -269 5.38 10.5499259512 30.1653514539 -270 5.4 9.96146612005 28.693472236 -271 5.42 9.40168750976 27.2965340593 -272 5.44 8.86913220892 25.9704859397 -273 5.46 8.36242097742 24.7115093061 -274 5.48 7.88024874079 23.5160038893 -275 5.5 7.4213803577 22.3805745153 -276 5.52 6.98464664308 21.3020187412 -277 5.54 6.56894063048 20.2773152771 -278 5.56 6.1732140587 19.3036131423 -279 5.58 5.79647406826 18.3782215059 -280 5.6 5.43778009463 17.4986001669 -281 5.62 5.09624094585 16.6623506308 -282 5.64 4.77101205293 15.867207745 -283 5.66 4.46129288233 15.1110318537 -284 5.68 4.16632450031 14.3918014404 -285 5.7 3.88538727999 13.7076062261 -286 5.72 3.61779874199 13.0566406912 -287 5.74 3.36291152072 12.4371979973 -288 5.76 3.12011144838 11.8476642796 -289 5.78 2.8888157497 11.2865132882 -290 5.8 2.66847134042 10.7523013555 -291 5.82 2.45855322349 10.2436626676 -292 5.84 2.25856297681 9.7593048226 -293 5.86 2.06802732724 9.2980046552 -294 5.88 1.88649680546 8.85860431242 -295 5.9 1.71354447704 8.44000756375 -296 5.92 1.548764745 8.04117633127 -297 5.94 1.39177221978 7.66112742597 -298 5.96 1.24220065245 7.29892947717 -299 5.98 1.09970192753 6.9537000433 -300 6.0 0.963945111861 6.62460289254 -301 6.02 0.83461555631 6.31084544295 -302 6.04 0.711414047074 6.01167635216 -303 6.06 0.594056003831 5.72638324756 -304 6.08 0.482270721937 5.45429058822 -305 6.1 0.375800656137 5.19475765055 -306 6.12 0.274400743381 4.94717663025 -307 6.14 0.177837762511 4.71097085338 -308 6.16 0.0858897286772 4.48559308998 -309 6.18 -0.00165467948361 4.27052396409 -310 6.2 -0.0849966617872 4.06527045435 -311 6.22 -0.164327809314 3.8693644797 -312 6.24 -0.239830589745 3.68236156522 -313 6.26 -0.311678806773 3.50383958321 -314 6.28 -0.380038035049 3.33339756513 -315 6.3 -0.445066032049 3.17065458013 -316 6.32 -0.506913128135 3.0152486763 -317 6.34 -0.56572259604 2.866835881 -318 6.36 -0.621631000928 2.72508925658 -319 6.38 -0.674768532081 2.58969800863 -320 6.4 -0.725259317268 2.46036664323 -321 6.42 -0.773221720709 2.33681417085 -322 6.44 -0.818768625574 2.21877335375 -323 6.46 -0.862007701832 2.10598999469 -324 6.48 -0.90304166028 1.99822226439 -325 6.5 -0.941968493479 1.8952400656 -326 6.52 -0.978881704324 1.79682443166 -327 6.54 -1.01387052292 1.70276695755 -328 6.56 -1.04702011237 1.61286926168 -329 6.58 -1.07841176412 1.52694247655 -330 6.6 -1.10812308336 1.44480676668 -331 6.62 -1.13622816508 1.36629087245 -332 6.64 -1.1627977612 1.29123167801 -333 6.66 -1.18789943936 1.21947380239 -334 6.68 -1.21159773365 1.15086921208 -335 6.7 -1.23395428792 1.08527685416 -336 6.72 -1.25502799183 1.02256230873 -337 6.74 -1.27487511024 0.962597459596 -338 6.76 -1.2935494061 0.90526018218 -339 6.78 -1.31110225728 0.850434047748 -340 6.8 -1.32758276773 0.798008043011 -341 6.82 -1.34303787302 0.747876304295 -342 6.84 -1.35751244086 0.699937865467 -343 6.86 -1.3710493666 0.654096418865 -344 6.88 -1.38368966412 0.610260088543 -345 6.9 -1.3954725523 0.568341215144 -346 6.92 -1.40643553728 0.528256151786 -347 6.94 -1.41661449078 0.489925070364 -348 6.96 -1.42604372459 0.453271777711 -349 6.98 -1.43475606153 0.418223541087 -350 7.0 -1.44278290299 0.384710922497 -351 7.02 -1.45015429321 0.352667621378 -352 7.04 -1.45689898057 0.322030325194 -353 7.06 -1.46304447588 0.292738567537 -354 7.08 -1.46861710792 0.264734593325 -355 7.1 -1.47364207647 0.237963230734 -356 7.12 -1.47814350264 0.2123717695 -357 7.14 -1.482144477 0.187909845266 -358 7.16 -1.48566710537 0.16452932965 -359 7.18 -1.48873255248 0.142184225751 -360 7.2 -1.49136108362 0.120830568787 -361 7.22 -1.49357210429 0.100426331626 -362 7.24 -1.49538419809 0.0809313349308 -363 7.26 -1.4968151628 0.0623071617066 -364 7.28 -1.49788204479 0.044517076001 -365 7.3 -1.49860117187 0.0275259455594 -366 7.32 -1.49898818464 0.0113001682279 -367 7.34 -1.49905806636 -0.00419239808778 -368 7.36 -1.4988251715 -0.0189825020854 -369 7.38 -1.49830325295 -0.0330995625254 -370 7.4 -1.49750548803 -0.0465717286462 -371 7.42 -1.49644450327 -0.0594259376903 -372 7.44 -1.49513239812 -0.0716879696855 -373 7.46 -1.49358076759 -0.0833824996199 -374 7.48 -1.4918007238 -0.0945331471409 -375 7.5 -1.48980291663 -0.105162523901 -376 7.52 -1.48759755345 -0.115292278666 -377 7.54 -1.48519441791 -0.124943140307 -378 7.56 -1.48260288794 -0.13413495876 -379 7.58 -1.47983195293 -0.142886744076 -380 7.6 -1.47689023018 -0.151216703644 -381 7.62 -1.47378598053 -0.159142277674 -382 7.64 -1.47052712344 -0.166680173038 -383 7.66 -1.46712125128 -0.173846395532 -384 7.68 -1.46357564306 -0.180656280652 -385 7.7 -1.45989727753 -0.187124522948 -386 7.72 -1.45609284575 -0.193265204023 -387 7.74 -1.45216876302 -0.199091819249 -388 7.76 -1.4481311804 -0.204617303261 -389 7.78 -1.44398599566 -0.20985405428 -390 7.8 -1.43973886378 -0.214813957332 -391 7.82 -1.43539520696 -0.21950840641 -392 7.84 -1.43096022428 -0.223948325627 -393 7.86 -1.42643890087 -0.228144189416 -394 7.88 -1.42183601669 -0.232106041819 -395 7.9 -1.41715615498 -0.235843514899 -396 7.92 -1.41240371029 -0.239365846333 -397 7.94 -1.40758289625 -0.242681896213 -398 7.96 -1.40269775292 -0.245800163096 -399 7.98 -1.39775215386 -0.248728799339 -400 8.0 -1.39274981294 -0.251475625745 -401 8.02 -1.38769429081 -0.254048145572 -402 8.04 -1.3825890011 -0.256453557906 -403 8.06 -1.37743721643 -0.258698770453 -404 8.08 -1.37224207403 -0.260790411767 -405 8.1 -1.3670065813 -0.262734842931 -406 8.12 -1.36173362096 -0.264538168734 -407 8.14 -1.35642595614 -0.26620624836 -408 8.16 -1.35108623513 -0.267744705599 -409 8.18 -1.34571699603 -0.269158938625 -410 8.2 -1.34032067115 -0.270454129338 -411 8.22 -1.33489959126 -0.271635252315 -412 8.24 -1.32945598963 -0.272707083354 -413 8.26 -1.32399200593 -0.273674207668 -414 8.28 -1.31850968998 -0.274541027712 -415 8.3 -1.3130110053 -0.275311770682 -416 8.32 -1.30749783257 -0.275990495686 -417 8.34 -1.30197197291 -0.276581100614 -418 8.36 -1.29643515102 -0.277087328708 -419 8.38 -1.29088901827 -0.277512774857 -420 8.4 -1.28533515553 -0.277860891625 -421 8.42 -1.279775076 -0.278134995017 -422 8.44 -1.27421022789 -0.278338270004 -423 8.46 -1.26864199697 -0.27847377582 -424 8.48 -1.26307170904 -0.278544451025 -425 8.5 -1.25750063229 -0.278553118366 -426 8.52 -1.25192997959 -0.278502489422 -427 8.54 -1.24636091063 -0.27839516907 -428 8.56 -1.24079453406 -0.278233659745 -429 8.58 -1.23523190945 -0.27802036554 -430 8.6 -1.22967404925 -0.277757596126 -431 8.62 -1.22412192063 -0.277447570509 -432 8.64 -1.21857644724 -0.277092420635 -433 8.66 -1.21303851096 -0.276694194842 -434 8.68 -1.20750895348 -0.276254861174 -435 8.7 -1.20198857794 -0.275776310556 -436 8.72 -1.19647815038 -0.275260359835 -437 8.74 -1.19097840123 -0.274708754702 -438 8.76 -1.18549002669 -0.274123172492 -439 8.78 -1.18001369009 -0.273505224869 -440 8.8 -1.17455002313 -0.272856460401 -441 8.82 -1.16909962718 -0.272178367032 -442 8.84 -1.16366307443 -0.271472374453 -443 8.86 -1.15824090903 -0.270739856375 -444 8.88 -1.1528336482 -0.269982132713 -445 8.9 -1.14744178329 -0.269200471678 -446 8.92 -1.14206578078 -0.26839609179 -447 8.94 -1.13670608326 -0.267570163805 -448 8.96 -1.13136311038 -0.266723812565 -449 8.98 -1.1260372597 -0.26585811878 -450 9.0 -1.12072890764 -0.264974120729 -451 9.02 -1.11543841024 -0.2640728159 -452 9.04 -1.11016610399 -0.263155162565 -453 9.06 -1.10491230659 -0.262222081284 -454 9.08 -1.09967731769 -0.261274456364 -455 9.1 -1.09446141962 -0.260313137244 -456 9.12 -1.08926487805 -0.259338939836 -457 9.14 -1.08408794265 -0.258352647809 -458 9.16 -1.07893084774 -0.257355013824 -459 9.18 -1.07379381288 -0.256346760718 -460 9.2 -1.06867704347 -0.255328582644 -461 9.22 -1.06358073129 -0.254301146164 -462 9.24 -1.05850505508 -0.253265091305 -463 9.26 -1.053450181 -0.252221032561 -464 9.28 -1.04841626319 -0.251169559871 -465 9.3 -1.04340344425 -0.25011123955 -466 9.32 -1.03841185563 -0.249046615186 -467 9.34 -1.03344161818 -0.2479762085 -468 9.36 -1.0284928425 -0.246900520178 -469 9.38 -1.02356562938 -0.245820030663 -470 9.4 -1.0186600702 -0.244735200927 -471 9.42 -1.01377624733 -0.243646473201 -472 9.44 -1.00891423443 -0.242554271687 -473 9.46 -1.0040740969 -0.241459003238 -474 9.48 -0.999255892143 -0.240361058009 -475 9.5 -0.994459669928 -0.239260810093 -476 9.52 -0.989685472697 -0.238158618121 -477 9.54 -0.984933335869 -0.237054825845 -478 9.56 -0.980203288132 -0.235949762702 -479 9.58 -0.975495351726 -0.234843744346 -480 9.6 -0.970809542708 -0.233737073173 -481 9.62 -0.966145871217 -0.232630038816 -482 9.64 -0.961504341725 -0.231522918625 -483 9.66 -0.956884953272 -0.230415978128 -484 9.68 -0.952287699705 -0.229309471477 -485 9.7 -0.947712569897 -0.228203641873 -486 9.72 -0.943159547963 -0.22709872198 -487 9.74 -0.938628613467 -0.225994934317 -488 9.76 -0.934119741622 -0.224892491642 -489 9.78 -0.929632903477 -0.223791597316 -490 9.8 -0.925168066109 -0.222692445658 -491 9.82 -0.920725192794 -0.221595222284 -492 9.84 -0.916304243179 -0.220500104432 -493 9.86 -0.91190517345 -0.219407261278 -494 9.88 -0.907527936486 -0.218316854241 -495 9.9 -0.903172482012 -0.217229037271 -496 9.92 -0.898838756748 -0.216143957132 -497 9.94 -0.894526704547 -0.215061753669 -498 9.96 -0.890236266534 -0.213982560076 -499 9.98 -0.885967381232 -0.212906503136 -500 10.0 -0.881719984692 -0.211833703472 -501 10.02 -0.877494010612 -0.210764275774 -502 10.04 -0.873289390453 -0.209698329022 -503 10.06 -0.869106053554 -0.208635966708 -504 10.08 -0.864943927233 -0.207577287034 -505 10.1 -0.860802936899 -0.206522383122 -506 10.12 -0.856683006147 -0.205471343199 -507 10.14 -0.852584056854 -0.204424250786 -508 10.16 -0.848506009271 -0.203381184875 -509 10.18 -0.844448782117 -0.202342220105 -510 10.2 -0.840412292656 -0.201307426921 -511 10.22 -0.836396456786 -0.20027687174 -512 10.24 -0.832401189115 -0.199250617102 -513 10.26 -0.828426403039 -0.19822872182 -514 10.28 -0.824472010811 -0.197211241119 -515 10.3 -0.820537923617 -0.196198226777 -516 10.32 -0.81662405164 -0.195189727259 -517 10.34 -0.812730304126 -0.19418578784 -518 10.36 -0.808856589444 -0.193186450732 -519 10.38 -0.805002815152 -0.1921917552 -520 10.4 -0.801168888049 -0.191201737679 -521 10.42 -0.797354714233 -0.190216431881 -522 10.44 -0.793560199154 -0.189235868906 -523 10.46 -0.789785247667 -0.188260077336 -524 10.48 -0.786029764076 -0.187289083343 -525 10.5 -0.782293652189 -0.186322910778 -526 10.52 -0.778576815358 -0.185361581264 -527 10.54 -0.774879156522 -0.184405114284 -528 10.56 -0.771200578253 -0.183453527268 -529 10.58 -0.767540982794 -0.182506835671 -530 10.6 -0.763900272099 -0.181565053055 -531 10.62 -0.760278347867 -0.180628191165 -532 10.64 -0.75667511158 -0.179696260001 -533 10.66 -0.753090464539 -0.17876926789 -534 10.68 -0.749524307893 -0.177847221551 -535 10.7 -0.745976542671 -0.176930126167 -536 10.72 -0.742447069815 -0.176017985441 -537 10.74 -0.738935790206 -0.175110801662 -538 10.76 -0.735442604695 -0.174208575761 -539 10.78 -0.731967414126 -0.173311307369 -540 10.8 -0.728510119361 -0.172418994873 -541 10.82 -0.72507062131 -0.171531635464 -542 10.84 -0.721648820948 -0.170649225192 -543 10.86 -0.718244619341 -0.169771759015 -544 10.88 -0.714857917667 -0.168899230842 -545 10.9 -0.711488617235 -0.168031633581 -546 10.92 -0.708136619505 -0.167168959186 -547 10.94 -0.704801826108 -0.166311198692 -548 10.96 -0.701484138863 -0.165458342262 -549 10.98 -0.698183459794 -0.164610379221 -550 11.0 -0.694899691148 -0.1637672981 -551 11.02 -0.691632735406 -0.162929086665 -552 11.04 -0.688382495303 -0.162095731957 -553 11.06 -0.68514887384 -0.161267220326 -554 11.08 -0.681931774298 -0.160443537459 -555 11.1 -0.678731100249 -0.159624668416 -556 11.12 -0.675546755573 -0.15881059766 -557 11.14 -0.672378644462 -0.15800130908 -558 11.16 -0.669226671439 -0.157196786028 -559 11.18 -0.666090741365 -0.156397011339 -560 11.2 -0.662970759447 -0.155601967361 -561 11.22 -0.659866631253 -0.154811635976 -562 11.24 -0.656778262715 -0.154025998629 -563 11.26 -0.653705560141 -0.153245036348 -564 11.28 -0.650648430223 -0.152468729768 -565 11.3 -0.647606780043 -0.15169705915 -566 11.32 -0.644580517084 -0.150930004405 -567 11.34 -0.641569549231 -0.150167545112 -568 11.36 -0.638573784781 -0.149409660536 -569 11.38 -0.635593132451 -0.148656329652 -570 11.4 -0.632627501379 -0.147907531156 -571 11.42 -0.629676801133 -0.147163243484 -572 11.44 -0.626740941713 -0.146423444834 -573 11.46 -0.62381983356 -0.145688113174 -574 11.48 -0.620913387554 -0.144957226261 -575 11.5 -0.618021515027 -0.144230761656 -576 11.52 -0.615144127757 -0.143508696739 -577 11.54 -0.612281137978 -0.14279100872 -578 11.56 -0.609432458382 -0.142077674653 -579 11.58 -0.606598002119 -0.141368671449 -580 11.6 -0.603777682806 -0.140663975889 -581 11.62 -0.600971414522 -0.139963564633 -582 11.64 -0.598179111815 -0.139267414235 -583 11.66 -0.595400689704 -0.138575501149 -584 11.68 -0.592636063678 -0.137887801745 -585 11.7 -0.589885149701 -0.137204292313 -586 11.72 -0.587147864211 -0.136524949077 -587 11.74 -0.584424124122 -0.135849748201 -588 11.76 -0.581713846826 -0.135178665802 -589 11.78 -0.579016950193 -0.134511677954 -590 11.8 -0.576333352571 -0.133848760697 -591 11.82 -0.573662972788 -0.133189890048 -592 11.84 -0.571005730151 -0.132535042004 -593 11.86 -0.56836154445 -0.131884192552 -594 11.88 -0.565730335952 -0.131237317677 -595 11.9 -0.563112025406 -0.130594393364 -596 11.92 -0.560506534041 -0.129955395608 -597 11.94 -0.557913783565 -0.129320300421 -598 11.96 -0.555333696166 -0.128689083832 -599 11.98 -0.552766194514 -0.1280617219 -600 12.0 -0.550211201752 -0.127438190715 -601 12.02 -0.547668641506 -0.126818466403 -602 12.04 -0.545138437876 -0.126202525133 -603 12.06 -0.542620515439 -0.125590343118 -604 12.08 -0.540114799247 -0.124981896625 -605 12.1 -0.537621214828 -0.124377161973 -606 12.12 -0.53513968818 -0.123776115544 -607 12.14 -0.532670145775 -0.123178733779 -608 12.16 -0.530212514555 -0.122584993188 -609 12.18 -0.52776672193 -0.121994870352 -610 12.2 -0.525332695778 -0.121408341923 -611 12.22 -0.522910364445 -0.120825384632 -612 12.24 -0.52049965674 -0.120245975289 -613 12.26 -0.518100501935 -0.119670090788 -614 12.28 -0.515712829763 -0.119097708107 -615 12.3 -0.513336570418 -0.118528804313 -616 12.32 -0.51097165455 -0.117963356563 -617 12.34 -0.508618013267 -0.11740134211 -618 12.36 -0.506275578128 -0.116842738298 -619 12.38 -0.503944281147 -0.116287522571 -620 12.4 -0.501624054788 -0.115735672472 -621 12.42 -0.49931483196 -0.115187165645 -622 12.44 -0.497016546022 -0.114641979838 -623 12.46 -0.494729130774 -0.114100092904 -624 12.48 -0.49245252046 -0.1135614828 -625 12.5 -0.490186649763 -0.113026127594 -626 12.52 -0.487931453803 -0.112494005462 -627 12.54 -0.485686868135 -0.11196509469 -628 12.56 -0.48345282875 -0.111439373678 -629 12.58 -0.481229272066 -0.110916820936 -630 12.6 -0.479016134933 -0.110397415091 -631 12.62 -0.476813354625 -0.109881134884 -632 12.64 -0.474620868841 -0.109367959171 -633 12.66 -0.472438615702 -0.108857866928 -634 12.68 -0.470266533747 -0.108350837244 -635 12.7 -0.468104561934 -0.107846849332 -636 12.72 -0.465952639633 -0.107345882519 -637 12.74 -0.463810706629 -0.106847916255 -638 12.76 -0.461678703116 -0.106352930108 -639 12.78 -0.459556569693 -0.105860903769 -640 12.8 -0.457444247367 -0.105371817049 -641 12.82 -0.455341677547 -0.10488564988 -642 12.84 -0.453248802042 -0.104402382317 -643 12.86 -0.451165563056 -0.103921994536 -644 12.88 -0.449091903193 -0.103444466836 -645 12.9 -0.447027765446 -0.102969779639 -646 12.92 -0.4449730932 -0.102497913489 -647 12.94 -0.442927830229 -0.102028849053 -648 12.96 -0.440891920688 -0.101562567122 -649 12.98 -0.438865309121 -0.101099048608 -650 13.0 -0.436847940448 -0.100638274548 -651 13.02 -0.434839759968 -0.100180226101 -652 13.04 -0.432840713358 -0.0997248845489 -653 13.06 -0.430850746664 -0.0992722312959 -654 13.08 -0.428869806307 -0.0988222478696 -655 13.1 -0.426897839073 -0.0983749159199 -656 13.12 -0.424934792115 -0.0979302172191 -657 13.14 -0.42298061295 -0.0974881336614 -658 13.16 -0.421035249454 -0.097048647263 -659 13.18 -0.419098649864 -0.0966117401617 -660 13.2 -0.417170762771 -0.0961773946166 -661 13.22 -0.41525153712 -0.0957455930079 -662 13.24 -0.413340922208 -0.0953163178365 -663 13.26 -0.411438867679 -0.0948895517235 -664 13.28 -0.409545323527 -0.0944652774101 -665 13.3 -0.407660240085 -0.0940434777572 -666 13.32 -0.405783568032 -0.0936241357448 -667 13.34 -0.403915258384 -0.0932072344716 -668 13.36 -0.402055262494 -0.0927927571548 -669 13.38 -0.400203532049 -0.0923806871294 -670 13.4 -0.39836001907 -0.091971007848 -671 13.42 -0.396524675907 -0.0915637028799 -672 13.44 -0.394697455235 -0.0911587559112 -673 13.46 -0.392878310058 -0.0907561507435 -674 13.48 -0.391067193701 -0.0903558712944 -675 13.5 -0.389264059808 -0.0899579015961 -676 13.52 -0.387468862344 -0.0895622257951 -677 13.54 -0.385681555589 -0.089168828152 -678 13.56 -0.383902094135 -0.0887776930406 -679 13.58 -0.382130432887 -0.0883888049474 -680 13.6 -0.380366527059 -0.088002148471 -681 13.62 -0.378610332173 -0.0876177083216 -682 13.64 -0.376861804052 -0.0872354693205 -683 13.66 -0.375120898826 -0.0868554163993 -684 13.68 -0.373387572922 -0.0864775345994 -685 13.7 -0.371661783067 -0.0861018090713 -686 13.72 -0.369943486282 -0.0857282250742 -687 13.74 -0.368232639885 -0.0853567679751 -688 13.76 -0.366529201481 -0.0849874232486 -689 13.78 -0.364833128968 -0.0846201764757 -690 13.8 -0.363144380531 -0.0842550133436 -691 13.82 -0.361462914638 -0.083891919645 -692 13.84 -0.359788690043 -0.0835308812773 -693 13.86 -0.358121665778 -0.0831718842421 -694 13.88 -0.356461801157 -0.0828149146446 -695 13.9 -0.354809055768 -0.0824599586927 -696 13.92 -0.353163389476 -0.0821070026966 -697 13.94 -0.351524762418 -0.0817560330682 -698 13.96 -0.349893135001 -0.0814070363201 -699 13.98 -0.348268467902 -0.0810599990654 -700 14.0 -0.346650722064 -0.0807149080166 -701 14.02 -0.345039858694 -0.0803717499853 -702 14.04 -0.343435839265 -0.0800305118814 -703 14.06 -0.341838625506 -0.0796911807123 -704 14.08 -0.340248179409 -0.0793537435825 -705 14.1 -0.338664463221 -0.079018187693 -706 14.12 -0.337087439445 -0.0786845003402 -707 14.14 -0.335517070835 -0.0783526689157 -708 14.16 -0.333953320399 -0.0780226809053 -709 14.18 -0.332396151392 -0.0776945238888 -710 14.2 -0.330845527319 -0.0773681855387 -711 14.22 -0.329301411928 -0.0770436536203 -712 14.24 -0.327763769212 -0.0767209159903 -713 14.26 -0.326232563407 -0.0763999605967 -714 14.28 -0.324707758986 -0.076080775478 -715 14.3 -0.323189320665 -0.0757633487623 -716 14.32 -0.321677213392 -0.075447668667 -717 14.34 -0.320171402352 -0.0751337234981 -718 14.36 -0.318671852963 -0.0748215016493 -719 14.38 -0.317178530874 -0.0745109916017 -720 14.4 -0.315691401963 -0.0742021819228 -721 14.42 -0.314210432337 -0.0738950612663 -722 14.44 -0.312735588328 -0.073589618371 -723 14.46 -0.311266836492 -0.0732858420606 -724 14.48 -0.309804143609 -0.0729837212427 -725 14.5 -0.308347476679 -0.0726832449085 -726 14.52 -0.306896802922 -0.0723844021319 -727 14.54 -0.305452089775 -0.072087182069 -728 14.56 -0.304013304893 -0.0717915739575 -729 14.58 -0.302580416142 -0.0714975671162 -730 14.6 -0.301153391604 -0.071205150944 -731 14.62 -0.29973219957 -0.0709143149198 -732 14.64 -0.298316808542 -0.0706250486013 -733 14.66 -0.29690718723 -0.0703373416252 -734 14.68 -0.29550330455 -0.0700511837056 -735 14.7 -0.294105129623 -0.0697665646344 -736 14.72 -0.292712631773 -0.06948347428 -737 14.74 -0.291325780527 -0.069201902587 -738 14.76 -0.289944545612 -0.0689218395755 -739 14.78 -0.288568896953 -0.0686432753407 -740 14.8 -0.287198804672 -0.068366200052 -741 14.82 -0.285834239089 -0.0680906039529 -742 14.84 -0.284475170717 -0.0678164773599 -743 14.86 -0.283121570262 -0.0675438106623 -744 14.88 -0.281773408622 -0.0672725943215 -745 14.9 -0.280430656883 -0.0670028188703 -746 14.92 -0.279093286324 -0.0667344749127 -747 14.94 -0.277761268406 -0.066467553123 -748 14.96 -0.276434574779 -0.0662020442454 -749 14.98 -0.275113177278 -0.0659379390934 -750 15.0 -0.273797047918 -0.0656752285492 -751 15.02 -0.272486158899 -0.0654139035635 -752 15.04 -0.271180482599 -0.0651539551544 -753 15.06 -0.269879991575 -0.0648953744073 -754 15.08 -0.268584658563 -0.0646381524742 -755 15.1 -0.267294456476 -0.0643822805732 -756 15.12 -0.266009358398 -0.064127749988 -757 15.14 -0.264729337592 -0.0638745520673 -758 15.16 -0.263454367489 -0.0636226782243 -759 15.18 -0.262184421693 -0.0633721199364 -760 15.2 -0.260919473977 -0.0631228687444 -761 15.22 -0.259659498285 -0.062874916252 -762 15.24 -0.258404468725 -0.0626282541256 -763 15.26 -0.257154359572 -0.0623828740934 -764 15.28 -0.255909145268 -0.0621387679452 -765 15.3 -0.254668800416 -0.061895927532 -766 15.32 -0.253433299783 -0.061654344765 -767 15.34 -0.252202618295 -0.0614140116156 -768 15.36 -0.250976731041 -0.0611749201148 -769 15.38 -0.249755613266 -0.0609370623526 -770 15.4 -0.248539240374 -0.0607004304776 -771 15.42 -0.247327587926 -0.0604650166966 -772 15.44 -0.246120631637 -0.0602308132741 -773 15.46 -0.244918347377 -0.0599978125317 -774 15.48 -0.243720711169 -0.0597660068478 -775 15.5 -0.242527699187 -0.0595353886571 -776 15.52 -0.241339287756 -0.05930595045 -777 15.54 -0.240155453352 -0.0590776847726 -778 15.56 -0.238976172597 -0.0588505842256 -779 15.58 -0.237801422264 -0.0586246414643 -780 15.6 -0.236631179269 -0.0583998491983 -781 15.62 -0.235465420674 -0.0581762001905 -782 15.64 -0.234304123687 -0.057953687257 -783 15.66 -0.233147265658 -0.057732303267 -784 15.68 -0.231994824078 -0.0575120411416 -785 15.7 -0.23084677658 -0.0572928938542 -786 15.72 -0.229703100938 -0.0570748544293 -787 15.74 -0.228563775063 -0.0568579159429 -788 15.76 -0.227428777006 -0.0566420715213 -789 15.78 -0.226298084954 -0.0564273143414 -790 15.8 -0.22517167723 -0.0562136376296 -791 15.82 -0.224049532291 -0.0560010346619 -792 15.84 -0.222931628729 -0.0557894987635 -793 15.86 -0.22181794527 -0.0555790233081 -794 15.88 -0.220708460771 -0.0553696017175 -795 15.9 -0.21960315422 -0.0551612274618 -796 15.92 -0.218502004734 -0.0549538940582 -797 15.94 -0.217404991561 -0.0547475950712 -798 15.96 -0.216312094077 -0.0545423241119 -799 15.98 -0.215223291785 -0.0543380748379 -800 16.0 -0.214138564315 -0.0541348409526 -801 16.02 -0.21305789142 -0.0539326162051 -802 16.04 -0.21198125298 -0.0537313943897 -803 16.06 -0.210908628999 -0.0535311693457 -804 16.08 -0.209839999602 -0.0533319349567 -805 16.1 -0.208775345037 -0.0531336851505 -806 16.12 -0.207714645672 -0.0529364138987 -807 16.14 -0.206657881997 -0.0527401152166 -808 16.16 -0.205605034619 -0.0525447831621 -809 16.18 -0.204556084266 -0.0523504118362 -810 16.2 -0.20351101178 -0.0521569953823 -811 16.22 -0.202469798123 -0.0519645279856 -812 16.24 -0.201432424372 -0.0517730038733 -813 16.26 -0.200398871718 -0.0515824173138 -814 16.28 -0.199369121467 -0.0513927626166 -815 16.3 -0.198343155039 -0.051204034132 -816 16.32 -0.197320953965 -0.0510162262506 -817 16.34 -0.196302499889 -0.050829333403 -818 16.36 -0.195287774565 -0.0506433500599 -819 16.38 -0.194276759859 -0.0504582707309 -820 16.4 -0.193269437746 -0.0502740899651 -821 16.42 -0.192265790306 -0.0500908023503 -822 16.44 -0.191265799733 -0.0499084025129 -823 16.46 -0.190269448323 -0.0497268851171 -824 16.48 -0.189276718481 -0.0495462448654 -825 16.5 -0.188287592716 -0.0493664764977 -826 16.52 -0.187302053643 -0.0491875747911 -827 16.54 -0.186320083981 -0.0490095345599 -828 16.56 -0.185341666552 -0.0488323506547 -829 16.58 -0.18436678428 -0.0486560179629 -830 16.6 -0.183395420192 -0.0484805314077 -831 16.62 -0.182427557417 -0.0483058859483 -832 16.64 -0.181463179181 -0.0481320765793 -833 16.66 -0.180502268813 -0.0479590983305 -834 16.68 -0.179544809739 -0.0477869462668 -835 16.7 -0.178590785487 -0.0476156154877 -836 16.72 -0.177640179677 -0.0474451011271 -837 16.74 -0.176692976031 -0.0472753983531 -838 16.76 -0.175749158364 -0.0471065023674 -839 16.78 -0.174808710589 -0.0469384084057 -840 16.8 -0.173871616713 -0.0467711117367 -841 16.82 -0.172937860836 -0.0466046076623 -842 16.84 -0.172007427154 -0.0464388915171 -843 16.86 -0.171080299953 -0.0462739586683 -844 16.88 -0.170156463616 -0.0461098045155 -845 16.9 -0.169235902612 -0.04594642449 -846 16.92 -0.168318601505 -0.0457838140552 -847 16.94 -0.167404544949 -0.0456219687059 -848 16.96 -0.166493717686 -0.0454608839681 -849 16.98 -0.165586104549 -0.0453005553988 -850 17.0 -0.164681690459 -0.045140978586 -851 17.02 -0.163780460423 -0.044982149148 -852 17.04 -0.162882399539 -0.0448240627335 -853 17.06 -0.161987492989 -0.0446667150213 -854 17.08 -0.161095726042 -0.0445101017198 -855 17.1 -0.160207084053 -0.0443542185673 -856 17.12 -0.15932155246 -0.0441990613312 -857 17.14 -0.158439116788 -0.0440446258081 -858 17.16 -0.157559762644 -0.0438909078236 -859 17.18 -0.156683475719 -0.0437379032318 -860 17.2 -0.155810241787 -0.0435856079154 -861 17.22 -0.154940046702 -0.0434340177851 -862 17.24 -0.154072876401 -0.0432831287799 -863 17.26 -0.153208716903 -0.0431329368663 -864 17.28 -0.152347554306 -0.0429834380385 -865 17.3 -0.151489374787 -0.0428346283181 -866 17.32 -0.150634164605 -0.0426865037537 -867 17.34 -0.149781910096 -0.0425390604208 -868 17.36 -0.148932597673 -0.0423922944219 -869 17.38 -0.148086213829 -0.0422462018856 -870 17.4 -0.147242745133 -0.0421007789672 -871 17.42 -0.146402178232 -0.0419560218477 -872 17.44 -0.145564499846 -0.0418119267343 -873 17.46 -0.144729696774 -0.0416684898597 -874 17.48 -0.143897755889 -0.0415257074823 -875 17.5 -0.143068664136 -0.0413835758856 -876 17.52 -0.142242408539 -0.0412420913782 -877 17.54 -0.141418976192 -0.0411012502937 -878 17.56 -0.140598354262 -0.0409610489904 -879 17.58 -0.139780529991 -0.0408214838511 -880 17.6 -0.138965490691 -0.040682551283 -881 17.62 -0.138153223746 -0.0405442477172 -882 17.64 -0.137343716613 -0.0404065696091 -883 17.66 -0.136536956816 -0.0402695134376 -884 17.68 -0.135732931952 -0.0401330757054 -885 17.7 -0.134931629688 -0.0399972529384 -886 17.72 -0.134133037758 -0.0398620416858 -887 17.74 -0.133337143966 -0.0397274385201 -888 17.76 -0.132543936186 -0.0395934400363 -889 17.78 -0.131753402356 -0.0394600428522 -890 17.8 -0.130965530486 -0.0393272436083 -891 17.82 -0.130180308648 -0.0391950389674 -892 17.84 -0.129397724985 -0.0390634256142 -893 17.86 -0.128617767704 -0.0389324002559 -894 17.88 -0.127840425077 -0.0388019596211 -895 17.9 -0.127065685442 -0.0386721004602 -896 17.92 -0.126293537203 -0.0385428195454 -897 17.94 -0.125523968827 -0.0384141136698 -898 17.96 -0.124756968844 -0.038285979648 -899 17.98 -0.12399252585 -0.0381584143155 -900 18.0 -0.123230628501 -0.0380314145287 -901 18.02 -0.122471265519 -0.0379049771648 -902 18.04 -0.121714425686 -0.0377790991214 -903 18.06 -0.120960097846 -0.0376537773164 -904 18.08 -0.120208270905 -0.0375290086883 -905 18.1 -0.119458933831 -0.0374047901954 -906 18.12 -0.11871207565 -0.0372811188161 -907 18.14 -0.117967685451 -0.0371579915483 -908 18.16 -0.117225752381 -0.0370354054099 -909 18.18 -0.116486265647 -0.0369133574381 -910 18.2 -0.115749214515 -0.0367918446895 -911 18.22 -0.11501458831 -0.0366708642398 -912 18.24 -0.114282376416 -0.0365504131839 -913 18.26 -0.113552568273 -0.0364304886354 -914 18.28 -0.11282515338 -0.0363110877269 -915 18.3 -0.112100121292 -0.0361922076096 -916 18.32 -0.111377461622 -0.0360738454529 -917 18.34 -0.110657164039 -0.0359559984449 -918 18.36 -0.109939218269 -0.0358386637917 -919 18.38 -0.109223614091 -0.0357218387177 -920 18.4 -0.108510341341 -0.0356055204649 -921 18.42 -0.107799389911 -0.0354897062933 -922 18.44 -0.107090749747 -0.0353743934808 -923 18.46 -0.106384410848 -0.0352595793223 -924 18.48 -0.105680363268 -0.0351452611307 -925 18.5 -0.104978597114 -0.0350314362357 -926 18.52 -0.104279102547 -0.0349181019845 -927 18.54 -0.103581869781 -0.0348052557411 -928 18.56 -0.102886889082 -0.0346928948865 -929 18.58 -0.102194150767 -0.0345810168186 -930 18.6 -0.101503645208 -0.0344696189517 -931 18.62 -0.100815362825 -0.0343586987167 -932 18.64 -0.100129294092 -0.0342482535611 -933 18.66 -0.0994454295322 -0.0341382809484 -934 18.68 -0.0987637597204 -0.0340287783585 -935 18.7 -0.0980842752811 -0.0339197432873 -936 18.72 -0.0974069668887 -0.0338111732465 -937 18.74 -0.0967318252675 -0.0337030657637 -938 18.76 -0.0960588411908 -0.0335954183822 -939 18.78 -0.0953880054812 -0.0334882286609 -940 18.8 -0.0947193090095 -0.0333814941741 -941 18.82 -0.0940527426954 -0.0332752125115 -942 18.84 -0.0933882975062 -0.0331693812782 -943 18.86 -0.0927259644573 -0.033063998094 -944 18.88 -0.0920657346112 -0.0329590605941 -945 18.9 -0.0914075990779 -0.0328545664286 -946 18.92 -0.0907515490141 -0.0327505132621 -947 18.94 -0.0900975756229 -0.0326468987742 -948 18.96 -0.089445670154 -0.032543720659 -949 18.98 -0.0887958239027 -0.0324409766249 -950 19.0 -0.0881480282103 -0.032338664395 -951 19.02 -0.0875022744633 -0.0322367817064 -952 19.04 -0.0868585540934 -0.0321353263106 -953 19.06 -0.0862168585771 -0.0320342959728 -954 19.08 -0.0855771794356 -0.0319336884725 -955 19.1 -0.084939508234 -0.0318335016031 -956 19.12 -0.0843038365819 -0.0317337331714 -957 19.14 -0.0836701561321 -0.0316343809981 -958 19.16 -0.0830384585813 -0.0315354429176 -959 19.18 -0.0824087356692 -0.0314369167774 -960 19.2 -0.0817809791782 -0.0313388004388 -961 19.22 -0.0811551809338 -0.031241091776 -962 19.24 -0.0805313328034 -0.0311437886765 -963 19.26 -0.079909426697 -0.031046889041 -964 19.28 -0.079289454566 -0.030950390783 -965 19.3 -0.0786714084036 -0.0308542918291 -966 19.32 -0.0780552802445 -0.0307585901186 -967 19.34 -0.0774410621642 -0.0306632836034 -968 19.36 -0.0768287462793 -0.0305683702482 -969 19.38 -0.0762183247467 -0.0304738480301 -970 19.4 -0.0756097897639 -0.0303797149388 -971 19.42 -0.0750031335683 -0.0302859689762 -972 19.44 -0.0743983484373 -0.0301926081566 -973 19.46 -0.0737954266876 -0.0300996305063 -974 19.48 -0.0731943606756 -0.0300070340638 -975 19.5 -0.0725951427967 -0.0299148168796 -976 19.52 -0.071997765485 -0.0298229770161 -977 19.54 -0.0714022212134 -0.0297315125477 -978 19.56 -0.0708085024932 -0.0296404215602 -979 19.58 -0.0702166018738 -0.0295497021514 -980 19.6 -0.0696265119425 -0.0294593524306 -981 19.62 -0.0690382253245 -0.0293693705184 -982 19.64 -0.0684517346822 -0.0292797545471 -983 19.66 -0.0678670327154 -0.0291905026603 -984 19.68 -0.0672841121609 -0.0291016130126 -985 19.7 -0.0667029657922 -0.0290130837702 -986 19.72 -0.0661235864195 -0.02892491311 -987 19.74 -0.0655459668893 -0.0288370992202 -988 19.76 -0.0649701000843 -0.0287496402998 -989 19.78 -0.0643959789228 -0.0286625345588 -990 19.8 -0.0638235963592 -0.028575780218 -991 19.82 -0.0632529453832 -0.0284893755087 -992 19.84 -0.0626840190197 -0.0284033186731 -993 19.86 -0.0621168103288 -0.0283176079638 -994 19.88 -0.0615513124053 -0.0282322416441 -995 19.9 -0.0609875183786 -0.0281472179874 -996 19.92 -0.0604254214128 -0.0280625352778 -997 19.94 -0.0598650147059 -0.0279781918096 -998 19.96 -0.0593062914901 -0.027894185887 -999 19.98 -0.0587492450313 -0.0278105158248 -1000 20.0 -0.0581938686292 -0.0277271799475 -1001 20.02 -0.0576401556166 -0.0276441765898 -1002 20.04 -0.0570880993599 -0.0275615040963 -1003 20.06 -0.056537693258 -0.0274791608214 -1004 20.08 -0.0559889307431 -0.0273971451294 -1005 20.1 -0.0554418052798 -0.0273154553941 -1006 20.12 -0.0548963103651 -0.0272340899992 -1007 20.14 -0.0543524395283 -0.0271530473379 -1008 20.16 -0.0538101863307 -0.027072325813 -1009 20.18 -0.0532695443654 -0.0269919238365 -1010 20.2 -0.0527305072574 -0.0269118398301 -1011 20.22 -0.0521930686629 -0.0268320722247 -1012 20.24 -0.0516572222695 -0.0267526194605 -1013 20.26 -0.0511229617959 -0.0266734799867 -1014 20.28 -0.0505902809917 -0.0265946522621 -1015 20.3 -0.0500591736373 -0.026516134754 -1016 20.32 -0.0495296335436 -0.0264379259393 -1017 20.34 -0.0490016545518 -0.0263600243033 -1018 20.36 -0.0484752305336 -0.0262824283405 -1019 20.38 -0.0479503553904 -0.0262051365543 -1020 20.4 -0.0474270230535 -0.0261281474567 -1021 20.42 -0.0469052274841 -0.0260514595684 -1022 20.44 -0.0463849626725 -0.0259750714189 -1023 20.46 -0.0458662226388 -0.0258989815462 -1024 20.48 -0.0453490014319 -0.0258231884968 -1025 20.5 -0.0448332931297 -0.0257476908257 -1026 20.52 -0.0443190918392 -0.0256724870964 -1027 20.54 -0.0438063916958 -0.0255975758806 -1028 20.56 -0.0432951868634 -0.0255229557586 -1029 20.58 -0.0427854715342 -0.0254486253186 -1030 20.6 -0.0422772399288 -0.0253745831572 -1031 20.62 -0.0417704862954 -0.0253008278792 -1032 20.64 -0.0412652049103 -0.0252273580972 -1033 20.66 -0.0407613900774 -0.0251541724321 -1034 20.68 -0.040259036128 -0.0250812695126 -1035 20.7 -0.039758137421 -0.0250086479756 -1036 20.72 -0.0392586883422 -0.0249363064654 -1037 20.74 -0.0387606833045 -0.0248642436347 -1038 20.76 -0.0382641167479 -0.0247924581434 -1039 20.78 -0.0377689831387 -0.0247209486595 -1040 20.8 -0.0372752769703 -0.0246497138585 -1041 20.82 -0.036782992762 -0.0245787524235 -1042 20.84 -0.0362921250596 -0.0245080630453 -1043 20.86 -0.0358026684351 -0.0244376444219 -1044 20.88 -0.0353146174863 -0.0243674952592 -1045 20.9 -0.0348279668369 -0.0242976142701 -1046 20.92 -0.0343427111362 -0.0242280001751 -1047 20.94 -0.0338588450591 -0.0241586517019 -1048 20.96 -0.0333763633058 -0.0240895675856 -1049 20.98 -0.0328952606017 -0.0240207465683 -1050 21.0 -0.0324155316974 -0.0239521873994 -1051 21.02 -0.0319371713684 -0.0238838888354 -1052 21.04 -0.0314601744149 -0.0238158496399 -1053 21.06 -0.0309845356618 -0.0237480685835 -1054 21.08 -0.0305102499587 -0.0236805444437 -1055 21.1 -0.0300373121794 -0.0236132760051 -1056 21.12 -0.0295657172219 -0.023546262059 -1057 21.14 -0.0290954600085 -0.0234795014037 -1058 21.16 -0.0286265354851 -0.0234129928442 -1059 21.18 -0.028158938622 -0.0233467351922 -1060 21.2 -0.0276926644126 -0.0232807272662 -1061 21.22 -0.0272277078743 -0.0232149678915 -1062 21.24 -0.0267640640477 -0.0231494558997 -1063 21.26 -0.0263017279969 -0.0230841901292 -1064 21.28 -0.0258406948088 -0.0230191694249 -1065 21.3 -0.0253809595937 -0.0229543926381 -1066 21.32 -0.0249225174848 -0.0228898586266 -1067 21.34 -0.0244653636377 -0.0228255662547 -1068 21.36 -0.0240094932312 -0.0227615143929 -1069 21.38 -0.0235549014661 -0.0226977019182 -1070 21.4 -0.023101583566 -0.0226341277136 -1071 21.42 -0.0226495347765 -0.0225707906687 -1072 21.44 -0.0221987503655 -0.0225076896791 -1073 21.46 -0.021749225623 -0.0224448236465 -1074 21.48 -0.0213009558606 -0.0223821914788 -1075 21.5 -0.020853936412 -0.02231979209 -1076 21.52 -0.0204081626323 -0.0222576244002 -1077 21.54 -0.0199636298985 -0.0221956873354 -1078 21.56 -0.0195203336085 -0.0221339798275 -1079 21.58 -0.0190782691821 -0.0220725008144 -1080 21.6 -0.0186374320597 -0.02201124924 -1081 21.62 -0.0181978177032 -0.0219502240539 -1082 21.64 -0.0177594215953 -0.0218894242115 -1083 21.66 -0.0173222392394 -0.0218288486741 -1084 21.68 -0.0168862661598 -0.0217684964086 -1085 21.7 -0.0164514979014 -0.0217083663878 -1086 21.72 -0.0160179300295 -0.0216484575898 -1087 21.74 -0.0155855581298 -0.0215887689986 -1088 21.76 -0.0151543778082 -0.0215292996039 -1089 21.78 -0.014724384691 -0.0214700484006 -1090 21.8 -0.0142955744243 -0.0214110143895 -1091 21.82 -0.0138679426741 -0.0213521965765 -1092 21.84 -0.0134414851265 -0.0212935939733 -1093 21.86 -0.013016197487 -0.0212352055967 -1094 21.88 -0.0125920754809 -0.0211770304692 -1095 21.9 -0.012169114853 -0.0211190676184 -1096 21.92 -0.0117473113675 -0.0210613160772 -1097 21.94 -0.0113266608076 -0.021003774884 -1098 21.96 -0.0109071589762 -0.0209464430823 -1099 21.98 -0.0104888016947 -0.0208893197208 -1100 22.0 -0.010071584804 -0.0208324038534 -1101 22.02 -0.00965550416359 -0.0207756945391 -1102 22.04 -0.0092405556517 -0.020719190842 -1103 22.06 -0.00882673516534 -0.0206628918315 -1104 22.08 -0.00841403862003 -0.0206067965819 -1105 22.1 -0.0080024619498 -0.0205509041723 -1106 22.12 -0.00759200110698 -0.0204952136871 -1107 22.14 -0.00718265206222 -0.0204397242155 -1108 22.16 -0.00677441080431 -0.0203844348517 -1109 22.18 -0.00636727334011 -0.0203293446947 -1110 22.2 -0.00596123569445 -0.0202744528484 -1111 22.22 -0.00555629391005 -0.0202197584216 -1112 22.24 -0.00515244404737 -0.0201652605278 -1113 22.26 -0.00474968218459 -0.0201109582853 -1114 22.28 -0.00434800441746 -0.0200568508172 -1115 22.3 -0.00394740685922 -0.0200029372512 -1116 22.32 -0.00354788564052 -0.0199492167196 -1117 22.34 -0.0031494369093 -0.0198956883597 -1118 22.36 -0.00275205683071 -0.0198423513132 -1119 22.38 -0.00235574158704 -0.0197892047262 -1120 22.4 -0.00196048737759 -0.0197362477497 -1121 22.42 -0.00156629041861 -0.0196834795391 -1122 22.44 -0.00117314694319 -0.0196308992543 -1123 22.46 -0.000781053201174 -0.0195785060596 -1124 22.48 -0.000390005459079 -0.019526299124 -1125 22.5 0.0 -0.0194742776206 -1126 22.52 0.0 0.0 -1127 22.54 0.0 0.0 -1128 22.56 0.0 0.0 -1129 22.58 0.0 0.0 -1130 22.6 0.0 0.0 diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh deleted file mode 100755 index ade4281035..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh +++ /dev/null @@ -1,33 +0,0 @@ -# Here we generate the starting coordinates of the simulation -# using PACKMOL. - - - -# You must run each packmol commend one after the other. -# NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding -# "inp" file. This should not happen. You can also usually interrupt -# packmol after 30 minutes, and the solution at that point (an .xyz file) -# should be good enough for use. -packmol < step1_proteins.inp # This step determines the protein's location - # It takes ~20 minutes (on an intel i7) -packmol < step2_innerlayer.inp # this step builds the inner monolayer - # It takes ~90 minutes -packmol < step3_outerlayer.inp # this step builds the outer monolayer - # It takes ~4 hours - - -# NOTE: PLEASE USE "packmol", NOT "ppackmol". ("ppackmol" is the -# parallel-version of packmol using OpemMP. This example has NOT been -# tested with "ppackmol". Our impression was that the "ppackmol" -# version is more likely to get stuck in an infinite loop. -Andrew 2015-8) - - -# Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates -# in all the atoms of all the molecules. Later we will run moltemplate.sh -# using the "-xyz ../system.xyz" command line argument. That will instruct -# moltemplate to look for a file named "system.xyz" in the parent directory. -# So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it -# to this directory so that later moltemplate.sh can find it. - -mv -f step3_outerlayer.xyz ../system.xyz - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp deleted file mode 100644 index abb48db7d6..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp +++ /dev/null @@ -1,49 +0,0 @@ -# Step 1: Create a sphere of proteins lying -# (In step 2 we will pack lipids around these proteins -# -# ----- Run using: ----- -# packmol < step1_proteins.inp -# (This takes about 30 minutes on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent proteins will be at least 50.0 Angstrons apart. -tolerance 50.0 -# (Setting "discale" to 2.0 increases the typical separation -# distance to approximately 2.0*50.0 = 100.0 Angstroms.) -discale 2.0 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step1_proteins.xyz - - -# File types are in xyz format - -filetype xyz - - - -# First, specify the protein inclusions -# We will pack the lipids around these later - -structure protein.xyz - number 120 - atoms 68 69 70 - inside sphere 0. 0. 0. 273.75 - end atoms - atoms 65 66 67 71 72 73 - outside sphere 0. 0. 0. 325.0 - end atoms -end structure - - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp deleted file mode 100644 index 9f61960f2e..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp +++ /dev/null @@ -1,70 +0,0 @@ -# NOTE: YOU MUST COMPLETE STEP 1 BEFORE RUNNING PACKMOL ON THIS FILE - -# Step 2: Pack the lipids in the inner monolayer around the proteins from step1. -# -# ----- Run using: ----- -# packmol < step2_innerlayer.inp -# (This takes about 90 minutes on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent molecules will be at least 5.5 Angstrons apart -tolerance 5.5 -# (Setting "discale" to 1.4 increases the typical separation -# distance to approximately 1.4*5.5 = 7.7 Angstroms.) -discale 1.4 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step2_innerlayer.xyz - -# File types are in xyz format - -filetype xyz - - -# The proteins whose position we determined earlier in step 1 -# will be frozen in place during this step. - -structure step1_proteins.xyz - number 1 - fixed 0. 0. 0. 0. 0. 0. -end structure - - -# 9500 DPPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing inwards, and their tails (atom 5) pointing outwards. - - -structure DPPC.xyz - number 9500 - atoms 1 - inside sphere 0. 0. 0. 270.0 - end atoms - atoms 5 - outside sphere 0. 0. 0. 295.0 - end atoms -end structure - -# 9500 DLPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing inwards, and their tails (atom 4) pointing outwards. - -structure DLPC.xyz - number 9500 - atoms 1 - inside sphere 0. 0. 0. 273.0 - end atoms - atoms 4 - outside sphere 0. 0. 0. 295.0 - end atoms -end structure - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp deleted file mode 100644 index bed1c04246..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp +++ /dev/null @@ -1,70 +0,0 @@ -# NOTE: YOU MUST COMPLETE STEPS 1 AND 2 BEFORE RUNNING PACKMOL ON THIS FILE - -# Step 3: Pack the lipids in the outer monolayer around the proteins from step1. -# -# ----- Run using: ----- -# packmol < step3_outerlayer.inp -# (This takes about 4 hours on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent molecules will be at least 5.5 Angstrons apart -tolerance 5.5 -# (Setting "discale" to 1.4 increases the typical separation -# distance to approximately 1.4*5.5 = 7.7 Angstroms.) -discale 1.4 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step3_outerlayer.xyz - -# File types are in xyz format - -filetype xyz - - -# The proteins and lipids whose position we determined earlier in steps 1-2 -# will be frozen in place during this step. - -structure step2_innerlayer.xyz - number 1 - fixed 0. 0. 0. 0. 0. 0. -end structure - - -# 12500 DPPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing outwards, and their tails (atom 5) pointing inwards. - - -structure DPPC.xyz - number 12500 - atoms 5 - inside sphere 0. 0. 0. 310.0 - end atoms - atoms 1 - outside sphere 0. 0. 0. 336.0 - end atoms -end structure - -# 12500 DLPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing outwards, and their tails (atom 4) pointing inwards. - -structure DLPC.xyz - number 12500 - atoms 4 - inside sphere 0. 0. 0. 313.0 - end atoms - atoms 1 - outside sphere 0. 0. 0. 332.0 - end atoms -end structure - diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min deleted file mode 100644 index 25ed25ad77..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min +++ /dev/null @@ -1,50 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. - - - -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 250 traj_min.lammpstrj id mol type x y z ix iy iz - -# minimize - -#balance 1.3 rcb - -min_style quickmin -min_modify dmax 0.1 -minimize 1.0e-5 1.0e-7 5000 20000 - -# If minimization crashes, then instead try Langevin dynamics -# with a small timestep and a fast damping parameter. For example: -# -# timestep 0.05 -# fix fxlan all langevin 300.0 300.0 100.0 48279 -# fix fxnve all nve -# -# run 10000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt deleted file mode 100644 index dee8526a01..0000000000 --- a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt +++ /dev/null @@ -1,66 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# 6) Minimize the system using: -# lmp_mpi -i run.in.npt -# (assuming "lmp_mpi" is the name of the lammps binary you created in step 5) -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Commenting out: -# -# read_data system.data -# -# Instead read the data file created by "run.in.min". - -read_data system_after_min.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# Just in case the previous minimization failed, try again. -# (I don't know why this helps, but sometimes it does. Magic.) - -minimize 1.0e-5 1.0e-7 5000 20000 - -# Run main simulation - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 100 # time interval for printing out "thermo" data - - - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -run 1000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.txt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.txt deleted file mode 100644 index 83a733e1f9..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.txt +++ /dev/null @@ -1,83 +0,0 @@ -########################################################### -# Interaction of a carbon nanotube with a pair of "mystery -# molecules" (extracted from the cnat-cnt.data/in files). -########################################################### -# Author: Aysun Itai and Andrew Jewett - -This example uses "ltemplify.py" to create molecule templates out -of two different molecules in a pre-existing LAMMPS IN/DATA file. -Then I show how to use "moltemplate.sh" to make copies of these -molecules and to move and rotate them (creating new LAMMPS IN/DATA files). - - Disclaimer: -The molecules in this example are not physically realistic. -The purpose of this example is to demonstrate ltemplify usage. - - REQUIRED INPUT FILES - -cnad-cnt.data cnad-cnt.in system.lt - - cnad-cnt.data - This is a LAMMPS data file containing the coordinates and the topology - for a system combining the two molecules together. ltemplify will extract - molecules from this file, one at a time. - - cnad-cnt.in - This file contains force-field parameters and old run settings for the system. - (We ignore the run settings in this file.) The force-field parameters in - the "cnad-cnt.in" file are only necessary because we are going to build - a completely new set of simulation input files. (We are not only going to - rotate them and duplicate the molecules.) ltemplify.py will extract the - force field parameters from this file. This approach allows us to combine - these molecules with other types of molecules later on.) - - system.lt - The "system.lt" contains the instructions what we will do with these molecules - after ltemplify.py has converted them into .LT format. In this example - it contains instructions for rotating and copying the two molecules, - (It also defines the periodic boundary conditions.) - - OUTPUT FILES - -cnad.lt -cnt.lt - -These files are referenced in system.lt. -Running moltemplate.sh on system.lt (using "moltemplate.sh system.lt") -creates new LAMMPS data and input files: -system.data, system.in, system.in.init, system.in.settings -(These files are referenced in run.in.nvt.) - -You can run a simulation from the files created by moltemplate using - -lmp_linux -i run.in.nvt - -NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY - ALTERED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY WHEN SIMULATED. - (This was done to protect the original source of the files.) - The goal of this example is only to demonstrate how to use - "ltemplify.py" to convert lammps input and data files into - LT format and back again.) - - ----------- - -Instructions: -Run the commands (follow the instructions) in these files: - -step 1) -README_step1_run_ltemplify.sh - -and then - -step 2) -README_step2_run_moltemplate.sh - -step 3) OPTIONAL - -To run a short LAMMPS simulation, you can use the "in.nvt" file, for example: - -$LAMMPS_BINARY -i run.in.nvt - -where "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -(such as lmp_linux, lmp_g++, lmp_mac, lmp_ubuntu, lmp_cygwin, etc...). - ----------- diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh deleted file mode 100755 index 4bb42d7ea6..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh +++ /dev/null @@ -1,13 +0,0 @@ -#!/bin/sh - -# Aysun Itai's LAMMPS files contain two molecules: - -# The CNAD molecule has molecule-id 1 - -ltemplify.py -name CNAD -molid "1" cnad-cnt.in cnad-cnt.data > cnad.lt - -# The CNT (carbon nanotube) corresponds to molecule-id 2 -ltemplify.py -name CNT -molid "2" cnad-cnt.in cnad-cnt.data > cnt.lt - -# This will extract both molecules and save them as separate .LT files. -# (We can include these files later when preparing new simulations.) diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh deleted file mode 100755 index c236489936..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh +++ /dev/null @@ -1,22 +0,0 @@ -# --- Running Moltemplate --- -# -- Prerequisites: -- -# The "system.lt" moltemplate file links to other ".lt" files -# files you hopefully have created earlier when you ran "ltemplify.py: -# cnad.lt and cnt.lt -# If not, carry out the instructions in "README_run_ltemplify.sh". - -moltemplate.sh system.lt - -# (Note: If you have VMD installed, try this instead:) -# moltemplate.sh system.lt -vmd - - -# Moltemplate will generate various files with names ending in *.in* and *.data. -# These files are the input files directly read by LAMMPS. - -# Optional: -# The "./output_ttree/" directory is full of temporary files generated by -# moltemplate. They can be useful for debugging, but are usually thrown away. - -rm -rf output_ttree/ - diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh deleted file mode 100755 index 6a3f57fac5..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh +++ /dev/null @@ -1,16 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" LAMMPS input script links to the input -# scripts and data files you hopefully have created earlier -# with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_run_moltemplate.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps this way: - -lmp_mpi -i run.in.nvt - -# NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY -# REMOVED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY. diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt deleted file mode 100644 index 82315d2bde..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt +++ /dev/null @@ -1,50 +0,0 @@ - - ------- To view the trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - - -Later, to Load a trajectory in VMD: - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it - ------ Wrap the coordinates to the unit cell - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Enter: - - DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. - LOOKUP "pbctools" FOR DETAILS. - - pbc wrap -compound res -all - pbc box - -3) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data deleted file mode 100644 index 1f18ff4aef..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data +++ /dev/null @@ -1,1157 +0,0 @@ -Created by Aysun Itai and modified by Andrew Jewett -NOTE: This file has been extensively modified. -Only the bond connectivity and atomic positions are accurate. - - 101 atoms - 134 bonds - 252 angles - 457 dihedrals - 0 impropers - - 16 atom types - 24 bond types - 50 angle types - 78 dihedral types - 0 improper types - - 0 50 xlo xhi - 0 50 ylo yhi - 0 50 zlo zhi - -Masses - - 1 10.0 - 2 10.0 # atom type names often appear - 3 10.0 # in the comments follwing - 4 10.0 # each line in the Masses section - 5 10.0 - 6 10.0 - 7 10.0 - 8 10.0 - 9 10.0 - 10 10.0 - 11 10.0 - 12 10.0 - 13 10.0 - 14 10.0 - 15 10.0 - 16 10.0 - -Atoms - -1 2 1 0.000000 12.345 10.000 4.328 -2 2 1 0.000000 12.031 11.173 5.037 -3 2 1 0.000000 12.031 11.173 6.455 -4 2 1 0.000000 11.173 12.031 7.164 -5 2 1 0.000000 11.173 12.031 4.328 -6 2 1 0.000000 10.000 12.345 5.037 -7 2 1 0.000000 10.000 12.345 6.455 -8 2 1 0.000000 8.827 12.031 7.164 -9 2 1 0.000000 8.827 12.031 4.328 -10 2 1 0.000000 7.969 11.173 5.037 -11 2 1 0.000000 7.969 11.173 6.455 -12 2 1 0.000000 7.655 10.000 7.164 -13 2 1 0.000000 7.655 10.000 4.328 -14 2 1 0.000000 7.969 8.827 5.037 -15 2 1 0.000000 7.969 8.827 6.455 -16 2 1 0.000000 8.827 7.969 7.164 -17 2 1 0.000000 8.827 7.969 4.328 -18 2 1 0.000000 10.000 7.655 5.037 -19 2 1 0.000000 10.000 7.655 6.455 -20 2 1 0.000000 11.173 7.969 7.164 -21 2 1 0.000000 11.173 7.969 4.328 -22 2 1 0.000000 12.031 8.827 5.037 -23 2 1 0.000000 12.031 8.827 6.455 -24 2 1 0.000000 12.345 10.000 7.164 -25 2 1 0.000000 12.345 10.000 8.582 -26 2 1 0.000000 12.031 11.173 9.291 -27 2 1 0.000000 12.031 11.173 10.709 -28 2 1 0.000000 11.173 12.031 11.418 -29 2 1 0.000000 11.173 12.031 8.582 -30 2 1 0.000000 10.000 12.345 9.291 -31 2 1 0.000000 10.000 12.345 10.709 -32 2 1 0.000000 8.827 12.031 11.418 -33 2 1 0.000000 8.827 12.031 8.582 -34 2 1 0.000000 7.969 11.173 9.291 -35 2 1 0.000000 7.969 11.173 10.709 -36 2 1 0.000000 7.655 10.000 11.418 -37 2 1 0.000000 7.655 10.000 8.582 -38 2 1 0.000000 7.969 8.827 9.291 -39 2 1 0.000000 7.969 8.827 10.709 -40 2 1 0.000000 8.827 7.969 11.418 -41 2 1 0.000000 8.827 7.969 8.582 -42 2 1 0.000000 10.000 7.655 9.291 -43 2 1 0.000000 10.000 7.655 10.709 -44 2 1 0.000000 11.173 7.969 11.418 -45 2 1 0.000000 11.173 7.969 8.582 -46 2 1 0.000000 12.031 8.827 9.291 -47 2 1 0.000000 12.031 8.827 10.709 -48 2 1 0.000000 12.345 10.000 11.418 -49 2 1 0.000000 12.345 10.000 12.836 -50 2 1 0.000000 12.031 11.173 13.545 -51 2 1 0.000000 12.031 11.173 14.963 -52 2 1 0.000000 11.173 12.031 15.672 -53 2 1 0.000000 11.173 12.031 12.836 -54 2 1 0.000000 10.000 12.345 13.545 -55 2 1 0.000000 10.000 12.345 14.963 -56 2 1 0.000000 8.827 12.031 15.672 -57 2 1 0.000000 8.827 12.031 12.836 -58 2 1 0.000000 7.969 11.173 13.545 -59 2 1 0.000000 7.969 11.173 14.963 -60 2 1 0.000000 7.655 10.000 15.672 -61 2 1 0.000000 7.655 10.000 12.836 -62 2 1 0.000000 7.969 8.827 13.545 -63 2 1 0.000000 7.969 8.827 14.963 -64 2 1 0.000000 8.827 7.969 15.672 -65 2 1 0.000000 8.827 7.969 12.836 -66 2 1 0.000000 10.000 7.655 13.545 -67 2 1 0.000000 10.000 7.655 14.963 -68 2 1 0.000000 11.173 7.969 15.672 -69 2 1 0.000000 11.173 7.969 12.836 -70 2 1 0.000000 12.031 8.827 13.545 -71 2 1 0.000000 12.031 8.827 14.963 -72 2 1 0.000000 12.345 10.000 15.672 -73 1 9 -0.18 -3.365 0.678 1.133 -74 1 4 0.09 -2.854 1.624 1.417 -75 1 4 0.09 -4.302 0.58 1.719 -76 1 9 -0.09 -1.647 -0.716 0.047 -77 1 4 0.09 -1.451 -1.802 -0.11 -78 1 10 -0.18 -2.425 -0.518 1.369 -79 1 5 0.09 -1.756 -0.365 2.24 -80 1 5 0.09 -3.037 -1.427 1.561 -81 1 11 -0.09 -3.628 0.67 -0.366 -82 1 4 0.09 -3.892 1.592 -0.905 -83 1 10 -0.18 -4.015 -0.644 -0.985 -84 1 5 0.09 -4.264 -1.466 -0.292 -85 1 5 0.09 -4.56 -0.575 -1.945 -86 1 12 -0.09 -2.584 -0.196 -1.019 -87 1 4 0.09 -2.203 0.152 -1.987 -88 1 8 0.28 1.737 0.629 -0.049 -89 1 16 -0.71 1.009 1.811 -0.085 -90 1 7 0.34 -0.238 1.412 -0.066 -91 1 3 0.12 -1.102 2.079 -0.079 -92 1 14 -0.05 -0.385 0.043 -0.026 -93 1 15 -0.74 3.524 -0.923 0.002 -94 1 7 0.5 2.59 -1.876 0.037 -95 1 3 0.13 2.97 -2.901 0.072 -96 1 15 -0.75 1.258 -1.76 0.035 -97 1 8 0.43 0.895 -0.468 -0.01 -98 1 6 0.46 3.123 0.37 -0.042 -99 1 13 -0.77 4.058 1.336 -0.077 -100 1 2 0.38 5.012 1.052 -0.068 -101 1 2 0.38 3.805 2.299 -0.107 - - -Bond Coeffs - - 1 2.0 1.4 - 2 2.0 1.4 # comments can appear - 3 2.0 1.4 # at the end of lines - 4 2.0 1.4 # in each data file section - 5 2.0 1.1 - 6 2.0 1.4 - 7 2.0 1.4 - 8 2.0 1.4 - 9 2.0 1.4 - 10 2.0 1.4 - 11 2.0 1.4 - 12 2.0 1.4 - 13 2.0 1.4 - 14 2.0 1.4 - 15 2.0 1.4 - 16 2.0 1.1 - 17 2.0 1.4 - 18 2.0 1.4 - 19 2.0 1.1 - 20 2.0 1.4 - 21 2.0 1.4 - 22 2.0 1.1 - 23 2.0 1.1 - 24 2.0 1.1 - -Bonds - -1 1 1 2 # descriptive comments can -2 1 1 22 # appear at the end of lines -3 1 2 3 # in each data file section -4 1 2 5 # (removed from this file) -5 1 3 24 -6 1 3 4 -7 1 4 7 -8 1 4 29 -9 1 5 6 -10 1 6 7 -11 1 6 9 -12 1 7 8 -13 1 8 33 -14 1 8 11 -15 1 9 10 -16 1 10 13 -17 1 10 11 -18 1 11 12 -19 1 12 15 -20 1 12 37 -21 1 13 14 -22 1 14 17 -23 1 14 15 -24 1 15 16 -25 1 16 19 -26 1 16 41 -27 1 17 18 -28 1 18 21 -29 1 18 19 -30 1 19 20 -31 1 20 23 -32 1 20 45 -33 1 21 22 -34 1 22 23 -35 1 23 24 -36 1 24 25 -37 1 25 26 -38 1 25 46 -39 1 26 27 -40 1 26 29 -41 1 27 48 -42 1 27 28 -43 1 28 31 -44 1 28 53 -45 1 29 30 -46 1 30 31 -47 1 30 33 -48 1 31 32 -49 1 32 57 -50 1 32 35 -51 1 33 34 -52 1 34 37 -53 1 34 35 -54 1 35 36 -55 1 36 39 -56 1 36 61 -57 1 37 38 -58 1 38 41 -59 1 38 39 -60 1 39 40 -61 1 40 43 -62 1 40 65 -63 1 41 42 -64 1 42 45 -65 1 42 43 -66 1 43 44 -67 1 44 47 -68 1 44 69 -69 1 45 46 -70 1 46 47 -71 1 47 48 -72 1 48 49 -73 1 49 50 -74 1 49 70 -75 1 50 51 -76 1 50 53 -77 1 51 72 -78 1 51 52 -79 1 52 55 -80 1 53 54 -81 1 54 55 -82 1 54 57 -83 1 55 56 -84 1 56 59 -85 1 57 58 -86 1 58 61 -87 1 58 59 -88 1 59 60 -89 1 60 63 -90 1 61 62 -91 1 62 65 -92 1 62 63 -93 1 63 64 -94 1 64 67 -95 1 65 66 -96 1 66 69 -97 1 66 67 -98 1 67 68 -99 1 68 71 -100 1 69 70 -101 1 70 71 -102 1 71 72 -103 13 73 81 -104 19 73 74 -105 19 73 75 -106 18 76 78 -107 19 76 77 -108 20 76 92 -109 18 78 73 -110 23 78 79 -111 23 78 80 -112 14 81 86 -113 15 81 83 -114 16 81 82 -115 21 83 86 -116 23 83 84 -117 23 83 85 -118 17 86 76 -119 22 86 87 -120 12 88 89 -121 8 89 90 -122 5 90 91 -123 10 92 97 -124 6 92 90 -125 4 93 98 -126 7 94 93 -127 5 94 95 -128 7 94 96 -129 11 97 96 -130 9 97 88 -131 3 98 99 -132 2 98 88 -133 24 99 100 -134 24 99 101 - - -Angle Coeffs - - 1 0 120.0 0 2.0 - 2 0 120.0 0 2.0 # comments can appear - 3 0 120.0 0 2.0 # at the end of lines - 4 0 120.0 0 2.0 # in each data file section - 5 0 120.0 0 2.0 - 6 0 120.0 0 2.0 - 7 0 120.0 0 2.0 - 8 0 120.0 0 2.0 - 9 0 120.0 0 2.0 - 10 0 120.0 0 2.0 - 11 0 120.0 0 2.0 - 12 0 120.0 0 2.0 - 13 0 120.0 0 2.0 - 14 0 120.0 0 2.0 - 15 0 120.0 0 2.0 - 16 0 120.0 0 2.0 - 17 0 120.0 0 2.0 - 18 0 120.0 0 2.0 - 19 0 60.0 0 2.0 - 20 0 120.0 0 2.0 - 21 0 60.0 0 2.0 - 22 0 120.0 0 2.0 - 23 0 120.0 0 2.0 - 24 0 120.0 0 2.0 - 25 0 120.0 0 2.0 - 26 0 120.0 0 2.0 - 27 0 120.0 0 2.0 - 28 0 120.0 0 2.0 - 29 0 120.0 0 2.0 - 30 0 60.0 0 2.0 - 31 0 120.0 0 2.0 - 32 0 90.0 0 2.0 - 33 0 120.0 0 2.0 - 34 0 120.0 0 2.0 - 35 0 120.0 0 2.0 - 36 0 120.0 0 2.0 - 37 0 120.0 0 2.0 - 38 0 120.0 0 2.0 - 39 0 120.0 0 2.0 - 40 0 120.0 0 2.0 - 41 0 120.0 0 2.0 - 42 0 120.0 0 2.0 - 43 0 120.0 0 2.0 - 44 0 120.0 0 2.0 - 45 0 120.0 0 2.0 - 46 0 120.0 0 2.0 - 47 0 120.0 0 2.0 - 48 0 120.0 0 2.0 - 49 0 120.0 0 2.0 - 50 0 120.0 0 2.0 - -Angles - -1 1 2 1 22 -2 1 1 2 3 # comments can appear -3 1 1 2 5 # at the end of lines -4 1 3 2 5 # in each data file section -5 1 2 3 24 -6 1 2 3 4 -7 1 4 3 24 -8 1 3 4 7 -9 1 3 4 29 -10 1 7 4 29 -11 1 2 5 6 -12 1 5 6 7 -13 1 5 6 9 -14 1 7 6 9 -15 1 4 7 6 -16 1 4 7 8 -17 1 6 7 8 -18 1 7 8 33 -19 1 7 8 11 -20 1 11 8 33 -21 1 6 9 10 -22 1 9 10 13 -23 1 9 10 11 -24 1 11 10 13 -25 1 8 11 10 -26 1 8 11 12 -27 1 10 11 12 -28 1 11 12 15 -29 1 11 12 37 -30 1 15 12 37 -31 1 10 13 14 -32 1 13 14 17 -33 1 13 14 15 -34 1 15 14 17 -35 1 12 15 14 -36 1 12 15 16 -37 1 14 15 16 -38 1 15 16 19 -39 1 15 16 41 -40 1 19 16 41 -41 1 14 17 18 -42 1 17 18 21 -43 1 17 18 19 -44 1 19 18 21 -45 1 16 19 18 -46 1 16 19 20 -47 1 18 19 20 -48 1 19 20 23 -49 1 19 20 45 -50 1 23 20 45 -51 1 18 21 22 -52 1 1 22 21 -53 1 1 22 23 -54 1 21 22 23 -55 1 20 23 22 -56 1 20 23 24 -57 1 22 23 24 -58 1 3 24 23 -59 1 3 24 25 -60 1 23 24 25 -61 1 24 25 26 -62 1 24 25 46 -63 1 26 25 46 -64 1 25 26 27 -65 1 25 26 29 -66 1 27 26 29 -67 1 26 27 48 -68 1 26 27 28 -69 1 28 27 48 -70 1 27 28 31 -71 1 27 28 53 -72 1 31 28 53 -73 1 4 29 26 -74 1 4 29 30 -75 1 26 29 30 -76 1 29 30 31 -77 1 29 30 33 -78 1 31 30 33 -79 1 28 31 30 -80 1 28 31 32 -81 1 30 31 32 -82 1 31 32 57 -83 1 31 32 35 -84 1 35 32 57 -85 1 8 33 30 -86 1 8 33 34 -87 1 30 33 34 -88 1 33 34 37 -89 1 33 34 35 -90 1 35 34 37 -91 1 32 35 34 -92 1 32 35 36 -93 1 34 35 36 -94 1 35 36 39 -95 1 35 36 61 -96 1 39 36 61 -97 1 12 37 34 -98 1 12 37 38 -99 1 34 37 38 -100 1 37 38 41 -101 1 37 38 39 -102 1 39 38 41 -103 1 36 39 38 -104 1 36 39 40 -105 1 38 39 40 -106 1 39 40 43 -107 1 39 40 65 -108 1 43 40 65 -109 1 16 41 38 -110 1 16 41 42 -111 1 38 41 42 -112 1 41 42 45 -113 1 41 42 43 -114 1 43 42 45 -115 1 40 43 42 -116 1 40 43 44 -117 1 42 43 44 -118 1 43 44 47 -119 1 43 44 69 -120 1 47 44 69 -121 1 20 45 42 -122 1 20 45 46 -123 1 42 45 46 -124 1 25 46 45 -125 1 25 46 47 -126 1 45 46 47 -127 1 44 47 46 -128 1 44 47 48 -129 1 46 47 48 -130 1 27 48 47 -131 1 27 48 49 -132 1 47 48 49 -133 1 48 49 50 -134 1 48 49 70 -135 1 50 49 70 -136 1 49 50 51 -137 1 49 50 53 -138 1 51 50 53 -139 1 50 51 72 -140 1 50 51 52 -141 1 52 51 72 -142 1 51 52 55 -143 1 28 53 50 -144 1 28 53 54 -145 1 50 53 54 -146 1 53 54 55 -147 1 53 54 57 -148 1 55 54 57 -149 1 52 55 54 -150 1 52 55 56 -151 1 54 55 56 -152 1 55 56 59 -153 1 32 57 54 -154 1 32 57 58 -155 1 54 57 58 -156 1 57 58 61 -157 1 57 58 59 -158 1 59 58 61 -159 1 56 59 58 -160 1 56 59 60 -161 1 58 59 60 -162 1 59 60 63 -163 1 36 61 58 -164 1 36 61 62 -165 1 58 61 62 -166 1 61 62 65 -167 1 61 62 63 -168 1 63 62 65 -169 1 60 63 62 -170 1 60 63 64 -171 1 62 63 64 -172 1 63 64 67 -173 1 40 65 62 -174 1 40 65 66 -175 1 62 65 66 -176 1 65 66 69 -177 1 65 66 67 -178 1 67 66 69 -179 1 64 67 66 -180 1 64 67 68 -181 1 66 67 68 -182 1 67 68 71 -183 1 44 69 66 -184 1 44 69 70 -185 1 66 69 70 -186 1 49 70 69 -187 1 49 70 71 -188 1 69 70 71 -189 1 68 71 70 -190 1 68 71 72 -191 1 70 71 72 -192 1 51 72 71 -193 25 73 81 82 -194 24 73 81 83 -195 23 73 81 86 -196 29 73 78 80 -197 29 73 78 79 -198 44 74 73 75 -199 7 76 92 90 -200 15 76 92 97 -201 27 76 86 87 -202 26 76 86 83 -203 18 76 86 81 -204 29 76 78 80 -205 29 76 78 79 -206 28 76 78 73 -207 45 77 76 92 -208 38 78 76 92 -209 37 78 76 77 -210 37 78 73 75 -211 37 78 73 74 -212 16 78 73 81 -213 46 79 78 80 -214 20 81 86 87 -215 19 81 86 83 -216 22 81 83 85 -217 22 81 83 84 -218 21 81 83 86 -219 17 81 73 75 -220 17 81 73 74 -221 39 83 86 87 -222 36 83 81 82 -223 46 84 83 85 -224 35 86 83 85 -225 35 86 83 84 -226 31 86 81 82 -227 30 86 81 83 -228 34 86 76 92 -229 33 86 76 77 -230 32 86 76 78 -231 11 88 98 93 -232 9 88 89 90 -233 14 89 88 97 -234 43 91 90 89 -235 12 92 97 88 -236 49 92 97 96 -237 48 92 90 89 -238 41 92 90 91 -239 50 93 94 96 -240 42 93 94 95 -241 5 94 93 98 -242 42 95 94 96 -243 13 96 97 88 -244 8 97 96 94 -245 6 97 92 90 -246 4 98 99 101 -247 4 98 99 100 -248 2 98 88 97 -249 3 98 88 89 -250 47 99 98 93 -251 10 99 98 88 -252 40 100 99 101 - -Dihedral Coeffs - - 1 0.0 2 180 1 - 2 0.0 2 180 1 # comments can appear - 3 0.0 2 180 1 # at the end of lines - 4 0.0 2 180 1 # in each data file section - 5 0.0 2 180 1 - 6 0.0 2 180 1 - 7 0.0 2 180 1 - 8 0.0 2 180 1 - 9 0.0 1 180 1 - 10 0.0 1 180 1 - 11 0.0 3 180 1 - 12 0.0 2 180 1 - 13 0.0 2 180 1 - 14 0.0 2 180 1 - 15 0.0 2 180 1 - 16 0.0 2 180 1 - 17 0.0 2 180 1 - 18 0.0 2 180 1 - 19 0.0 2 180 1 - 20 0.0 2 180 1 - 21 0.0 2 180 1 - 22 0.0 2 180 1 - 23 0.0 1 180 1 - 24 0.0 1 180 1 - 25 0.0 3 180 1 - 26 0.0 2 180 1 - 27 0.0 2 180 1 - 28 0.0 2 180 1 - 29 0.0 2 180 1 - 30 0.0 6 180 1 - 31 0.0 3 180 1 - 32 0.0 3 180 1 - 33 0.0 3 180 1 - 34 0.0 3 180 1 - 35 0.0 3 180 1 - 36 0.0 3 180 1 - 37 0.0 3 180 1 - 38 0.0 3 180 1 - 39 0.0 3 180 1 - 40 0.0 3 180 1 - 41 0.0 3 180 1 - 42 0.0 3 180 1 - 43 0.0 3 180 1 - 44 0.0 3 180 1 - 45 0.0 3 180 1 - 46 0.0 3 180 1 - 47 0.0 3 180 1 - 48 0.0 3 180 1 - 49 0.0 2 180 1 - 50 0.0 2 180 1 - 51 0.0 2 180 1 - 52 0.0 3 180 1 - 53 0.0 3 180 1 - 54 0.0 3 180 1 - 55 0.0 3 180 1 - 56 0.0 3 180 1 - 57 0.0 3 180 1 - 58 0.0 3 180 1 - 59 0.0 3 180 1 - 60 0.0 3 180 1 - 61 0.0 3 180 1 - 62 0.0 3 180 1 - 63 0.0 3 180 1 - 64 0.0 3 180 1 - 65 0.0 3 180 1 - 66 0.0 2 180 1 - 67 0.0 3 180 1 - 68 0.0 3 180 1 - 69 0.0 3 180 1 - 70 0.0 3 180 1 - 71 0.0 3 180 1 - 72 0.0 3 180 1 - 73 0.0 3 180 1 - 74 0.0 3 180 1 - 75 0.0 2 180 1 - 76 0.0 2 180 1 - 77 0.0 2 180 1 - 78 0.0 2 180 1 - -Dihedrals - -1 1 22 1 2 3 -2 1 22 1 2 5 -3 1 2 1 22 21 -4 1 2 1 22 23 -5 1 1 2 3 24 -6 1 1 2 3 4 -7 1 5 2 3 24 -8 1 5 2 3 4 -9 1 1 2 5 6 -10 1 3 2 5 6 -11 1 2 3 24 23 -12 1 2 3 24 25 -13 1 4 3 24 23 -14 1 4 3 24 25 -15 1 2 3 4 7 -16 1 2 3 4 29 -17 1 24 3 4 7 -18 1 24 3 4 29 -19 1 3 4 7 6 -20 1 3 4 7 8 -21 1 29 4 7 6 -22 1 29 4 7 8 -23 1 3 4 29 26 -24 1 3 4 29 30 -25 1 7 4 29 26 -26 1 7 4 29 30 -27 1 2 5 6 7 -28 1 2 5 6 9 -29 1 5 6 7 4 -30 1 5 6 7 8 -31 1 9 6 7 4 -32 1 9 6 7 8 -33 1 5 6 9 10 -34 1 7 6 9 10 -35 1 4 7 8 33 -36 1 4 7 8 11 -37 1 6 7 8 33 -38 1 6 7 8 11 -39 1 7 8 33 30 -40 1 7 8 33 34 -41 1 11 8 33 30 -42 1 11 8 33 34 -43 1 7 8 11 10 -44 1 7 8 11 12 -45 1 33 8 11 10 -46 1 33 8 11 12 -47 1 6 9 10 13 -48 1 6 9 10 11 -49 1 9 10 13 14 -50 1 11 10 13 14 -51 1 9 10 11 8 -52 1 9 10 11 12 -53 1 13 10 11 8 -54 1 13 10 11 12 -55 1 8 11 12 15 -56 1 8 11 12 37 -57 1 10 11 12 15 -58 1 10 11 12 37 -59 1 11 12 15 14 -60 1 11 12 15 16 -61 1 37 12 15 14 -62 1 37 12 15 16 -63 1 11 12 37 34 -64 1 11 12 37 38 -65 1 15 12 37 34 -66 1 15 12 37 38 -67 1 10 13 14 17 -68 1 10 13 14 15 -69 1 13 14 17 18 -70 1 15 14 17 18 -71 1 13 14 15 12 -72 1 13 14 15 16 -73 1 17 14 15 12 -74 1 17 14 15 16 -75 1 12 15 16 19 -76 1 12 15 16 41 -77 1 14 15 16 19 -78 1 14 15 16 41 -79 1 15 16 19 18 -80 1 15 16 19 20 -81 1 41 16 19 18 -82 1 41 16 19 20 -83 1 15 16 41 38 -84 1 15 16 41 42 -85 1 19 16 41 38 -86 1 19 16 41 42 -87 1 14 17 18 21 -88 1 14 17 18 19 -89 1 17 18 21 22 -90 1 19 18 21 22 -91 1 17 18 19 16 -92 1 17 18 19 20 -93 1 21 18 19 16 -94 1 21 18 19 20 -95 1 16 19 20 23 -96 1 16 19 20 45 -97 1 18 19 20 23 -98 1 18 19 20 45 -99 1 19 20 23 22 -100 1 19 20 23 24 -101 1 45 20 23 22 -102 1 45 20 23 24 -103 1 19 20 45 42 -104 1 19 20 45 46 -105 1 23 20 45 42 -106 1 23 20 45 46 -107 1 18 21 22 1 -108 1 18 21 22 23 -109 1 1 22 23 20 -110 1 1 22 23 24 -111 1 21 22 23 20 -112 1 21 22 23 24 -113 1 20 23 24 3 -114 1 20 23 24 25 -115 1 22 23 24 3 -116 1 22 23 24 25 -117 1 3 24 25 26 -118 1 3 24 25 46 -119 1 23 24 25 26 -120 1 23 24 25 46 -121 1 24 25 26 27 -122 1 24 25 26 29 -123 1 46 25 26 27 -124 1 46 25 26 29 -125 1 24 25 46 45 -126 1 24 25 46 47 -127 1 26 25 46 45 -128 1 26 25 46 47 -129 1 25 26 27 48 -130 1 25 26 27 28 -131 1 29 26 27 48 -132 1 29 26 27 28 -133 1 25 26 29 4 -134 1 25 26 29 30 -135 1 27 26 29 4 -136 1 27 26 29 30 -137 1 26 27 48 47 -138 1 26 27 48 49 -139 1 28 27 48 47 -140 1 28 27 48 49 -141 1 26 27 28 31 -142 1 26 27 28 53 -143 1 48 27 28 31 -144 1 48 27 28 53 -145 1 27 28 31 30 -146 1 27 28 31 32 -147 1 53 28 31 30 -148 1 53 28 31 32 -149 1 27 28 53 50 -150 1 27 28 53 54 -151 1 31 28 53 50 -152 1 31 28 53 54 -153 1 4 29 30 31 -154 1 4 29 30 33 -155 1 26 29 30 31 -156 1 26 29 30 33 -157 1 29 30 31 28 -158 1 29 30 31 32 -159 1 33 30 31 28 -160 1 33 30 31 32 -161 1 29 30 33 8 -162 1 29 30 33 34 -163 1 31 30 33 8 -164 1 31 30 33 34 -165 1 28 31 32 57 -166 1 28 31 32 35 -167 1 30 31 32 57 -168 1 30 31 32 35 -169 1 31 32 57 54 -170 1 31 32 57 58 -171 1 35 32 57 54 -172 1 35 32 57 58 -173 1 31 32 35 34 -174 1 31 32 35 36 -175 1 57 32 35 34 -176 1 57 32 35 36 -177 1 8 33 34 37 -178 1 8 33 34 35 -179 1 30 33 34 37 -180 1 30 33 34 35 -181 1 33 34 37 12 -182 1 33 34 37 38 -183 1 35 34 37 12 -184 1 35 34 37 38 -185 1 33 34 35 32 -186 1 33 34 35 36 -187 1 37 34 35 32 -188 1 37 34 35 36 -189 1 32 35 36 39 -190 1 32 35 36 61 -191 1 34 35 36 39 -192 1 34 35 36 61 -193 1 35 36 39 38 -194 1 35 36 39 40 -195 1 61 36 39 38 -196 1 61 36 39 40 -197 1 35 36 61 58 -198 1 35 36 61 62 -199 1 39 36 61 58 -200 1 39 36 61 62 -201 1 12 37 38 41 -202 1 12 37 38 39 -203 1 34 37 38 41 -204 1 34 37 38 39 -205 1 37 38 41 16 -206 1 37 38 41 42 -207 1 39 38 41 16 -208 1 39 38 41 42 -209 1 37 38 39 36 -210 1 37 38 39 40 -211 1 41 38 39 36 -212 1 41 38 39 40 -213 1 36 39 40 43 -214 1 36 39 40 65 -215 1 38 39 40 43 -216 1 38 39 40 65 -217 1 39 40 43 42 -218 1 39 40 43 44 -219 1 65 40 43 42 -220 1 65 40 43 44 -221 1 39 40 65 62 -222 1 39 40 65 66 -223 1 43 40 65 62 -224 1 43 40 65 66 -225 1 16 41 42 45 -226 1 16 41 42 43 -227 1 38 41 42 45 -228 1 38 41 42 43 -229 1 41 42 45 20 -230 1 41 42 45 46 -231 1 43 42 45 20 -232 1 43 42 45 46 -233 1 41 42 43 40 -234 1 41 42 43 44 -235 1 45 42 43 40 -236 1 45 42 43 44 -237 1 40 43 44 47 -238 1 40 43 44 69 -239 1 42 43 44 47 -240 1 42 43 44 69 -241 1 43 44 47 46 -242 1 43 44 47 48 -243 1 69 44 47 46 -244 1 69 44 47 48 -245 1 43 44 69 66 -246 1 43 44 69 70 -247 1 47 44 69 66 -248 1 47 44 69 70 -249 1 20 45 46 25 -250 1 20 45 46 47 -251 1 42 45 46 25 -252 1 42 45 46 47 -253 1 25 46 47 44 -254 1 25 46 47 48 -255 1 45 46 47 44 -256 1 45 46 47 48 -257 1 44 47 48 27 -258 1 44 47 48 49 -259 1 46 47 48 27 -260 1 46 47 48 49 -261 1 27 48 49 50 -262 1 27 48 49 70 -263 1 47 48 49 50 -264 1 47 48 49 70 -265 1 48 49 50 51 -266 1 48 49 50 53 -267 1 70 49 50 51 -268 1 70 49 50 53 -269 1 48 49 70 69 -270 1 48 49 70 71 -271 1 50 49 70 69 -272 1 50 49 70 71 -273 1 49 50 51 72 -274 1 49 50 51 52 -275 1 53 50 51 72 -276 1 53 50 51 52 -277 1 49 50 53 28 -278 1 49 50 53 54 -279 1 51 50 53 28 -280 1 51 50 53 54 -281 1 50 51 72 71 -282 1 52 51 72 71 -283 1 50 51 52 55 -284 1 72 51 52 55 -285 1 51 52 55 54 -286 1 51 52 55 56 -287 1 28 53 54 55 -288 1 28 53 54 57 -289 1 50 53 54 55 -290 1 50 53 54 57 -291 1 53 54 55 52 -292 1 53 54 55 56 -293 1 57 54 55 52 -294 1 57 54 55 56 -295 1 53 54 57 32 -296 1 53 54 57 58 -297 1 55 54 57 32 -298 1 55 54 57 58 -299 1 52 55 56 59 -300 1 54 55 56 59 -301 1 55 56 59 58 -302 1 55 56 59 60 -303 1 32 57 58 61 -304 1 32 57 58 59 -305 1 54 57 58 61 -306 1 54 57 58 59 -307 1 57 58 61 36 -308 1 57 58 61 62 -309 1 59 58 61 36 -310 1 59 58 61 62 -311 1 57 58 59 56 -312 1 57 58 59 60 -313 1 61 58 59 56 -314 1 61 58 59 60 -315 1 56 59 60 63 -316 1 58 59 60 63 -317 1 59 60 63 62 -318 1 59 60 63 64 -319 1 36 61 62 65 -320 1 36 61 62 63 -321 1 58 61 62 65 -322 1 58 61 62 63 -323 1 61 62 65 40 -324 1 61 62 65 66 -325 1 63 62 65 40 -326 1 63 62 65 66 -327 1 61 62 63 60 -328 1 61 62 63 64 -329 1 65 62 63 60 -330 1 65 62 63 64 -331 1 60 63 64 67 -332 1 62 63 64 67 -333 1 63 64 67 66 -334 1 63 64 67 68 -335 1 40 65 66 69 -336 1 40 65 66 67 -337 1 62 65 66 69 -338 1 62 65 66 67 -339 1 65 66 69 44 -340 1 65 66 69 70 -341 1 67 66 69 44 -342 1 67 66 69 70 -343 1 65 66 67 64 -344 1 65 66 67 68 -345 1 69 66 67 64 -346 1 69 66 67 68 -347 1 64 67 68 71 -348 1 66 67 68 71 -349 1 67 68 71 70 -350 1 67 68 71 72 -351 1 44 69 70 49 -352 1 44 69 70 71 -353 1 66 69 70 49 -354 1 66 69 70 71 -355 1 49 70 71 68 -356 1 49 70 71 72 -357 1 69 70 71 68 -358 1 69 70 71 72 -359 1 68 71 72 51 -360 1 70 71 72 51 -361 38 73 81 86 76 -362 39 73 81 86 83 -363 40 73 81 86 87 -364 41 73 81 83 86 -365 42 73 81 83 84 -366 42 73 81 83 85 -367 46 73 78 76 86 -368 47 73 78 76 77 -369 48 73 78 76 92 -370 47 74 73 78 76 -371 71 74 73 78 79 -372 71 74 73 78 80 -373 53 74 73 81 86 -374 58 74 73 81 83 -375 67 74 73 81 82 -376 47 75 73 78 76 -377 71 75 73 78 79 -378 71 75 73 78 80 -379 53 75 73 81 86 -380 58 75 73 81 83 -381 67 75 73 81 82 -382 51 76 92 97 96 -383 20 76 92 97 88 -384 49 76 92 90 91 -385 50 76 92 90 89 -386 43 76 86 81 83 -387 44 76 86 81 82 -388 36 76 86 83 81 -389 45 76 86 83 84 -390 45 76 86 83 85 -391 30 76 78 73 81 -392 33 77 76 86 81 -393 64 77 76 86 83 -394 70 77 76 86 87 -395 71 77 76 78 79 -396 71 77 76 78 80 -397 25 77 76 92 97 -398 11 77 76 92 90 -399 32 78 76 86 81 -400 61 78 76 86 83 -401 62 78 76 86 87 -402 24 78 76 92 97 -403 10 78 76 92 90 -404 52 78 73 81 86 -405 57 78 73 81 83 -406 60 78 73 81 82 -407 55 79 78 76 86 -408 74 79 78 76 92 -409 31 79 78 73 81 -410 55 80 78 76 86 -411 74 80 78 76 92 -412 31 80 78 73 81 -413 34 81 86 76 92 -414 35 81 86 83 84 -415 35 81 86 83 85 -416 37 81 83 86 87 -417 63 82 81 86 83 -418 68 82 81 86 87 -419 56 82 81 83 86 -420 69 82 81 83 84 -421 69 82 81 83 85 -422 65 83 86 76 92 -423 59 83 81 86 87 -424 54 84 83 81 86 -425 73 84 83 86 87 -426 54 85 83 81 86 -427 73 85 83 86 87 -428 23 86 76 92 97 -429 9 86 76 92 90 -430 72 87 86 76 92 -431 17 88 98 99 100 -432 17 88 98 99 101 -433 12 88 98 93 94 -434 7 88 97 92 90 -435 14 88 97 96 94 -436 29 88 89 90 92 -437 28 88 89 90 91 -438 22 89 90 92 97 -439 75 89 88 98 99 -440 77 89 88 98 93 -441 76 89 88 97 92 -442 78 89 88 97 96 -443 8 90 92 97 96 -444 4 90 89 88 98 -445 16 90 89 88 97 -446 21 91 90 92 97 -447 15 92 97 96 94 -448 2 92 97 88 98 -449 66 93 98 99 100 -450 66 93 98 99 101 -451 19 93 98 88 97 -452 27 93 94 96 97 -453 13 94 93 98 99 -454 5 95 94 93 98 -455 26 95 94 96 97 -456 3 96 97 88 98 -457 6 96 94 93 98 diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in deleted file mode 100644 index 1f403e2bd0..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in +++ /dev/null @@ -1,49 +0,0 @@ -#Created by Aysun Itai and modified by Andrew Jewett -# NOTE: This file has been extensively modified. -# Only the bond connectivity and atomic positions are accurate. - -units real - -neigh_modify delay 2 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -pair_style lj/charmm/coul/charmm 8.0 10.0 -pair_modify mix arithmetic - -read_data cnad-cnt.data - -pair_coeff 1 1 0.02 4.0 -pair_coeff 2 2 0.02 1.0 # atoms will not interact sterically -pair_coeff 3 3 0.02 2.0 # in this version of the file. -pair_coeff 4 4 0.02 2.0 # (All pair forces and atom names removed) -pair_coeff 5 5 0.02 2.0 -pair_coeff 6 6 0.02 3.0 -pair_coeff 7 7 0.02 3.0 -pair_coeff 8 8 0.02 3.0 -pair_coeff 9 9 0.02 4.0 -pair_coeff 10 10 0.02 4.0 -pair_coeff 11 11 0.02 4.0 -pair_coeff 12 12 0.02 4.0 -pair_coeff 13 13 0.02 3.0 -pair_coeff 14 14 0.02 3.0 -pair_coeff 15 15 0.02 3.0 -pair_coeff 16 16 0.02 3.0 - -group cnt type 1 -group cnad type 2:16 - -displace_atoms cnad move 0 -7 0 units box -special_bonds charmm - -velocity all create 0.0 54321 dist uniform - -thermo 1 -thermo_style multi -timestep 0.005 - -dump 1 all atom 10 cnad-cnt.dump - -run 20000 diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg deleted file mode 100644 index 3b79b405ef..0000000000 Binary files a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_orig.jpg b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_orig.jpg deleted file mode 100644 index 1f46c1b7b2..0000000000 Binary files a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_orig.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad.jpg b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad.jpg deleted file mode 100644 index 628371b0d7..0000000000 Binary files a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnt.jpg b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnt.jpg deleted file mode 100644 index 3489773adb..0000000000 Binary files a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnt.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt deleted file mode 100644 index abaa3a2254..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt +++ /dev/null @@ -1,46 +0,0 @@ -########################################################### -# Interaction of a carbon nanotube with a pair of mystery -# molecules (extracted from the cnat-cnt.data/in files). -########################################################### -# -# define the system being simulated: - -# -- init section -- -include system.in.init - -# -- atom definition section -- - -read_data system.data - -# -- settings section -- - -include system.in.settings - -# -- run section -- - - -timestep 0.05 -dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# The Nose-Hoover thermostat used with "fix nvt" can produce very odd-looking -# dynamics in dilute systems with few atoms (such as this one). -# Commenting this next line out: - -# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 - -# Alternately, I receive fewer questions if I use langevin/nve instead: -fix fxlan all langevin 300.0 300.0 1000.0 48279 scale 3 1.5 -fix fxnve all nve - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data -#thermo_modify flush yes - -#restart 1000000 restart_nvt - -run 500000 - -write_data system_after_nvt.data - - diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt deleted file mode 100644 index 70fdb7548b..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -#Define the CNT and CNAD molecules, by including the files which define them -import cnt.lt -import cnad.lt - -# The cnt's center was originally at position 10,10,10, -# so I moved it back to the origin -cnt = new CNT.move(-10,-10,-10) - -# Rotation around the center of mass does not work (yet), -# so instead you have to move the molecule to the origin, -# rotate it, and move it back to where you want it. -# That's why the next line contains move().rot().move() -# I'll add center-of-mass rotation as a later feature. - -cnad1 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(90,0,1,0).move(-7,0,0) -cnad2 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(-90,0,1,0).move(7,0,0) - - -# You can leave the periodic boundary conditions unspecified -# and change them later, OR you can declare them -# using the "write_once("Data Boundary") {}" command: - -write_once("Data Boundary") -{ - 0 50.0 xlo xhi - 0 50.0 ylo yhi - 0 50.0 zlo zhi -} - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.txt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.txt deleted file mode 100644 index d27267f365..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.txt +++ /dev/null @@ -1,10 +0,0 @@ -This is a simple system of 260 water molecules. - -In this example, the coordinates of the atoms are read from a PDB file -instead of being specified manually (as well as the boundary information). - -The PDB file was generated by the useful "solvate" utility which comes with VMD. -(To generate this file yourself, run VMD, click on the "Extensions" menu, -and select Modeling-->Add Solvation Box. -In this example, I made a box whose x,y,z dimensions were 16,24,24.) - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh deleted file mode 100755 index 6072277b54..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh deleted file mode 100755 index bdd22c1487..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh +++ /dev/null @@ -1,32 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - -cd moltemplate_files/ # (The .lt input files are in this directory) - - moltemplate.sh -pdb solvate.pdb system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - -# -#This will prepare LAMMPS input files for a box of water -#(In this example, we are using the "SPC/E" water model.) -#The number of water molecules in the "wat = new SPCE [260]" command -#must equal the number of water molecules in the PDB file. -# -#Coordinates and boundary-box information is read from the .pdb file. -# -#You can also specify this information directly in the ttree file. -#See the comments section in "system.lt" for details. -# diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt deleted file mode 100644 index 5f9b27e5bf..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt +++ /dev/null @@ -1,64 +0,0 @@ - ------- Instructions to view a trajectory in VMD -------- - - ------- Disclaimer ------- - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - - (Note, at this point the image shown in the VMD graphics window may - not appear correct or incomplete. The coordinates of the atoms may - overlap if you asked moltemplate.sh to load your coordinates from - a PDB or XYZ file. - However, later after you have run a simulation, the trajectories - should appear reasonably correct when you load them in VMD using - the PSF file you just generated.) - - -Later, to Load a trajectory in VMD: - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it - ------ Wrap the coordinates to the unit cell - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Enter: - - DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. - LOOKUP "pbctools" FOR DETAILS. - - pbc wrap -compound res -all - pbc box - - # If you have a solute of type 1, then use this: - #pbc wrap -sel type=1 -all -centersel type=2 -center com - -"1" corresponds to the "O" atom type -"2" corresponds to the "H" atom type - -3) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types: - -sed -e 's/ 1 1 / O O /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > system.psf - -(If you do this, I guess that you might have to use - "type=O" and "type=H" in step 2 above.) diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh deleted file mode 100755 index 36505562fe..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh +++ /dev/null @@ -1,11 +0,0 @@ - -# Run moltemplate this way: - -moltemplate.sh -pdb solvate.pdb system.lt - - -# The PDB file was generated by the "solvate" utility which comes with VMD. -# (To generate this file yourself, run VMD, click on the "Extensions" menu, -# and select Modeling-->Add Solvation Box. -# In this example, I made a box whose x,y,z dimensions were 16,24,24.) - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb deleted file mode 100644 index 0ed5103cbb..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb +++ /dev/null @@ -1,782 +0,0 @@ -CRYST1 16.000 24.000 24.000 90.00 90.00 90.00 P 1 1 -ATOM 1 OH2 TIP3W 5 3.668 10.082 15.904 1.00 0.00 WT1 O -ATOM 2 H1 TIP3W 5 3.224 10.451 15.101 1.00 0.00 WT1 H -ATOM 3 H2 TIP3W 5 3.092 10.379 16.627 1.00 0.00 WT1 H -ATOM 4 OH2 TIP3W 7 6.033 4.876 20.891 1.00 0.00 WT1 O -ATOM 5 H1 TIP3W 7 6.078 5.224 21.798 1.00 0.00 WT1 H -ATOM 6 H2 TIP3W 7 6.592 4.088 20.961 1.00 0.00 WT1 H -ATOM 7 OH2 TIP3W 21 5.186 16.696 12.072 1.00 0.00 WT1 O -ATOM 8 H1 TIP3W 21 6.083 16.979 11.816 1.00 0.00 WT1 H -ATOM 9 H2 TIP3W 21 5.337 15.832 12.490 1.00 0.00 WT1 H -ATOM 10 OH2 TIP3W 29 8.324 13.811 21.332 1.00 0.00 WT1 O -ATOM 11 H1 TIP3W 29 8.633 13.348 22.112 1.00 0.00 WT1 H -ATOM 12 H2 TIP3W 29 8.506 13.116 20.645 1.00 0.00 WT1 H -ATOM 13 OH2 TIP3W 44 3.786 16.318 1.310 1.00 0.00 WT1 O -ATOM 14 H1 TIP3W 44 3.781 15.388 1.196 1.00 0.00 WT1 H -ATOM 15 H2 TIP3W 44 4.528 16.580 0.781 1.00 0.00 WT1 H -ATOM 16 OH2 TIP3W 46 6.205 6.991 18.442 1.00 0.00 WT1 O -ATOM 17 H1 TIP3W 46 6.782 7.347 19.152 1.00 0.00 WT1 H -ATOM 18 H2 TIP3W 46 5.309 7.062 18.800 1.00 0.00 WT1 H -ATOM 19 OH2 TIP3W 48 2.750 8.844 9.629 1.00 0.00 WT1 O -ATOM 20 H1 TIP3W 48 2.110 8.290 9.998 1.00 0.00 WT1 H -ATOM 21 H2 TIP3W 48 2.164 9.245 8.962 1.00 0.00 WT1 H -ATOM 22 OH2 TIP3W 52 3.935 16.195 22.109 1.00 0.00 WT1 O -ATOM 23 H1 TIP3W 52 4.870 16.034 21.985 1.00 0.00 WT1 H -ATOM 24 H2 TIP3W 52 3.655 15.367 22.581 1.00 0.00 WT1 H -ATOM 25 OH2 TIP3W 64 10.674 8.909 4.986 1.00 0.00 WT1 O -ATOM 26 H1 TIP3W 64 10.998 8.871 5.932 1.00 0.00 WT1 H -ATOM 27 H2 TIP3W 64 9.748 9.270 5.075 1.00 0.00 WT1 H -ATOM 28 OH2 TIP3W 67 0.002 5.667 14.591 1.00 0.00 WT1 O -ATOM 29 H1 TIP3W 67 0.483 5.990 13.830 1.00 0.00 WT1 H -ATOM 30 H2 TIP3W 67 0.608 5.781 15.347 1.00 0.00 WT1 H -ATOM 31 OH2 TIP3W 68 9.882 9.156 14.916 1.00 0.00 WT1 O -ATOM 32 H1 TIP3W 68 9.574 9.753 15.597 1.00 0.00 WT1 H -ATOM 33 H2 TIP3W 68 10.021 8.264 15.289 1.00 0.00 WT1 H -ATOM 34 OH2 TIP3W 87 1.661 6.681 1.943 1.00 0.00 WT1 O -ATOM 35 H1 TIP3W 87 1.943 5.739 1.981 1.00 0.00 WT1 H -ATOM 36 H2 TIP3W 87 0.778 6.599 1.483 1.00 0.00 WT1 H -ATOM 37 OH2 TIP3W 88 4.821 20.603 11.239 1.00 0.00 WT1 O -ATOM 38 H1 TIP3W 88 5.466 20.782 11.963 1.00 0.00 WT1 H -ATOM 39 H2 TIP3W 88 5.384 20.914 10.456 1.00 0.00 WT1 H -ATOM 40 OH2 TIP3W 90 15.022 20.855 12.831 1.00 0.00 WT1 O -ATOM 41 H1 TIP3W 90 14.222 20.809 13.292 1.00 0.00 WT1 H -ATOM 42 H2 TIP3W 90 14.673 21.057 11.918 1.00 0.00 WT1 H -ATOM 43 OH2 TIP3W 94 1.339 3.782 22.814 1.00 0.00 WT1 O -ATOM 44 H1 TIP3W 94 0.839 3.425 22.087 1.00 0.00 WT1 H -ATOM 45 H2 TIP3W 94 1.775 3.077 23.138 1.00 0.00 WT1 H -ATOM 46 OH2 TIP3W 95 0.485 15.137 22.476 1.00 0.00 WT1 O -ATOM 47 H1 TIP3W 95 0.644 15.425 23.349 1.00 0.00 WT1 H -ATOM 48 H2 TIP3W 95 0.312 15.961 21.975 1.00 0.00 WT1 H -ATOM 49 OH2 TIP3W 111 10.426 7.604 2.404 1.00 0.00 WT1 O -ATOM 50 H1 TIP3W 111 10.761 8.401 1.994 1.00 0.00 WT1 H -ATOM 51 H2 TIP3W 111 10.248 7.889 3.308 1.00 0.00 WT1 H -ATOM 52 OH2 TIP3W 113 4.269 22.752 16.265 1.00 0.00 WT1 O -ATOM 53 H1 TIP3W 113 4.149 23.680 15.888 1.00 0.00 WT1 H -ATOM 54 H2 TIP3W 113 5.061 22.796 16.776 1.00 0.00 WT1 H -ATOM 55 OH2 TIP3W 130 10.926 5.365 1.018 1.00 0.00 WT1 O -ATOM 56 H1 TIP3W 130 11.138 4.769 1.754 1.00 0.00 WT1 H -ATOM 57 H2 TIP3W 130 10.657 6.212 1.493 1.00 0.00 WT1 H -ATOM 58 OH2 TIP3W 133 8.647 4.314 19.278 1.00 0.00 WT1 O -ATOM 59 H1 TIP3W 133 7.964 3.611 19.326 1.00 0.00 WT1 H -ATOM 60 H2 TIP3W 133 8.043 5.064 19.153 1.00 0.00 WT1 H -ATOM 61 OH2 TIP3W 134 8.381 17.319 23.275 1.00 0.00 WT1 O -ATOM 62 H1 TIP3W 134 7.516 17.340 23.695 1.00 0.00 WT1 H -ATOM 63 H2 TIP3W 134 8.431 18.263 23.009 1.00 0.00 WT1 H -ATOM 64 OH2 TIP3W 150 4.299 17.774 7.169 1.00 0.00 WT1 O -ATOM 65 H1 TIP3W 150 3.303 17.803 7.322 1.00 0.00 WT1 H -ATOM 66 H2 TIP3W 150 4.533 18.755 6.924 1.00 0.00 WT1 H -ATOM 67 OH2 TIP3W 152 8.892 12.977 5.321 1.00 0.00 WT1 O -ATOM 68 H1 TIP3W 152 8.119 12.478 5.443 1.00 0.00 WT1 H -ATOM 69 H2 TIP3W 152 9.342 12.557 4.536 1.00 0.00 WT1 H -ATOM 70 OH2 TIP3W 167 2.174 18.468 2.212 1.00 0.00 WT1 O -ATOM 71 H1 TIP3W 167 2.632 17.628 2.203 1.00 0.00 WT1 H -ATOM 72 H2 TIP3W 167 2.931 19.120 2.281 1.00 0.00 WT1 H -ATOM 73 OH2 TIP3W 239 13.612 17.680 18.622 1.00 0.00 WT1 O -ATOM 74 H1 TIP3W 239 13.744 17.414 19.508 1.00 0.00 WT1 H -ATOM 75 H2 TIP3W 239 14.526 17.831 18.347 1.00 0.00 WT1 H -ATOM 76 OH2 TIP3W 443 9.935 12.876 10.191 1.00 0.00 WT1 O -ATOM 77 H1 TIP3W 443 9.709 12.098 9.634 1.00 0.00 WT1 H -ATOM 78 H2 TIP3W 443 9.472 12.766 11.018 1.00 0.00 WT1 H -ATOM 79 OH2 TIP3W 450 7.060 2.074 19.830 1.00 0.00 WT1 O -ATOM 80 H1 TIP3W 450 7.650 1.619 20.528 1.00 0.00 WT1 H -ATOM 81 H2 TIP3W 450 6.148 1.796 20.035 1.00 0.00 WT1 H -ATOM 82 OH2 TIP3W 465 13.891 1.919 2.992 1.00 0.00 WT1 O -ATOM 83 H1 TIP3W 465 14.198 2.681 3.422 1.00 0.00 WT1 H -ATOM 84 H2 TIP3W 465 13.212 1.577 3.578 1.00 0.00 WT1 H -ATOM 85 OH2 TIP3W 466 8.823 10.581 8.827 1.00 0.00 WT1 O -ATOM 86 H1 TIP3W 466 8.183 10.753 8.148 1.00 0.00 WT1 H -ATOM 87 H2 TIP3W 466 8.389 10.061 9.534 1.00 0.00 WT1 H -ATOM 88 OH2 TIP3W 469 9.078 11.967 12.734 1.00 0.00 WT1 O -ATOM 89 H1 TIP3W 469 8.228 11.561 12.993 1.00 0.00 WT1 H -ATOM 90 H2 TIP3W 469 9.512 12.194 13.560 1.00 0.00 WT1 H -ATOM 91 OH2 TIP3W 484 10.282 0.640 2.053 1.00 0.00 WT1 O -ATOM 92 H1 TIP3W 484 10.367 0.959 3.016 1.00 0.00 WT1 H -ATOM 93 H2 TIP3W 484 9.743 1.323 1.667 1.00 0.00 WT1 H -ATOM 94 OH2 TIP3W 485 4.618 8.125 7.777 1.00 0.00 WT1 O -ATOM 95 H1 TIP3W 485 5.405 7.919 8.314 1.00 0.00 WT1 H -ATOM 96 H2 TIP3W 485 4.002 8.458 8.422 1.00 0.00 WT1 H -ATOM 97 OH2 TIP3W 486 3.403 4.687 9.815 1.00 0.00 WT1 O -ATOM 98 H1 TIP3W 486 3.109 5.272 9.097 1.00 0.00 WT1 H -ATOM 99 H2 TIP3W 486 3.817 3.973 9.327 1.00 0.00 WT1 H -ATOM 100 OH2 TIP3W 489 3.276 7.465 19.325 1.00 0.00 WT1 O -ATOM 101 H1 TIP3W 489 2.772 6.991 19.964 1.00 0.00 WT1 H -ATOM 102 H2 TIP3W 489 3.604 8.288 19.753 1.00 0.00 WT1 H -ATOM 103 OH2 TIP3W 503 3.119 10.325 13.158 1.00 0.00 WT1 O -ATOM 104 H1 TIP3W 503 3.598 10.900 12.512 1.00 0.00 WT1 H -ATOM 105 H2 TIP3W 503 3.440 9.430 12.962 1.00 0.00 WT1 H -ATOM 106 OH2 TIP3W 506 2.378 5.806 16.253 1.00 0.00 WT1 O -ATOM 107 H1 TIP3W 506 2.157 6.161 17.099 1.00 0.00 WT1 H -ATOM 108 H2 TIP3W 506 3.301 6.032 16.126 1.00 0.00 WT1 H -ATOM 109 OH2 TIP3W 507 6.382 22.271 2.319 1.00 0.00 WT1 O -ATOM 110 H1 TIP3W 507 5.550 22.035 1.847 1.00 0.00 WT1 H -ATOM 111 H2 TIP3W 507 6.859 21.472 2.192 1.00 0.00 WT1 H -ATOM 112 OH2 TIP3W 509 4.017 3.905 19.418 1.00 0.00 WT1 O -ATOM 113 H1 TIP3W 509 3.142 4.042 19.132 1.00 0.00 WT1 H -ATOM 114 H2 TIP3W 509 4.582 4.727 19.295 1.00 0.00 WT1 H -ATOM 115 OH2 TIP3W 511 2.344 20.472 21.631 1.00 0.00 WT1 O -ATOM 116 H1 TIP3W 511 2.932 20.821 20.945 1.00 0.00 WT1 H -ATOM 117 H2 TIP3W 511 1.467 20.548 21.138 1.00 0.00 WT1 H -ATOM 118 OH2 TIP3W 517 14.526 10.532 20.137 1.00 0.00 WT1 O -ATOM 119 H1 TIP3W 517 14.162 9.733 20.503 1.00 0.00 WT1 H -ATOM 120 H2 TIP3W 517 14.466 10.420 19.194 1.00 0.00 WT1 H -ATOM 121 OH2 TIP3W 533 5.573 14.804 19.090 1.00 0.00 WT1 O -ATOM 122 H1 TIP3W 533 5.959 15.339 19.808 1.00 0.00 WT1 H -ATOM 123 H2 TIP3W 533 5.869 15.413 18.331 1.00 0.00 WT1 H -ATOM 124 OH2 TIP3W 543 5.458 13.097 4.589 1.00 0.00 WT1 O -ATOM 125 H1 TIP3W 543 5.673 13.019 3.612 1.00 0.00 WT1 H -ATOM 126 H2 TIP3W 543 4.899 13.894 4.657 1.00 0.00 WT1 H -ATOM 127 OH2 TIP3W 550 4.552 1.370 20.330 1.00 0.00 WT1 O -ATOM 128 H1 TIP3W 550 4.274 2.194 19.953 1.00 0.00 WT1 H -ATOM 129 H2 TIP3W 550 4.235 0.801 19.571 1.00 0.00 WT1 H -ATOM 130 OH2 TIP3W 554 5.160 13.744 7.954 1.00 0.00 WT1 O -ATOM 131 H1 TIP3W 554 6.048 13.422 8.207 1.00 0.00 WT1 H -ATOM 132 H2 TIP3W 554 5.008 14.493 8.528 1.00 0.00 WT1 H -ATOM 133 OH2 TIP3W 558 10.390 6.386 18.828 1.00 0.00 WT1 O -ATOM 134 H1 TIP3W 558 10.688 6.484 19.731 1.00 0.00 WT1 H -ATOM 135 H2 TIP3W 558 9.844 5.589 18.921 1.00 0.00 WT1 H -ATOM 136 OH2 TIP3W 562 1.678 21.942 1.035 1.00 0.00 WT1 O -ATOM 137 H1 TIP3W 562 1.272 21.280 1.592 1.00 0.00 WT1 H -ATOM 138 H2 TIP3W 562 1.498 22.809 1.493 1.00 0.00 WT1 H -ATOM 139 OH2 TIP3W 568 9.630 21.547 3.000 1.00 0.00 WT1 O -ATOM 140 H1 TIP3W 568 9.601 22.471 2.643 1.00 0.00 WT1 H -ATOM 141 H2 TIP3W 568 9.287 20.954 2.312 1.00 0.00 WT1 H -ATOM 142 OH2 TIP3W 575 2.344 10.571 2.624 1.00 0.00 WT1 O -ATOM 143 H1 TIP3W 575 2.122 10.753 3.553 1.00 0.00 WT1 H -ATOM 144 H2 TIP3W 575 2.947 9.791 2.617 1.00 0.00 WT1 H -ATOM 145 OH2 TIP3W 584 0.823 23.668 2.888 1.00 0.00 WT1 O -ATOM 146 H1 TIP3W 584 1.636 23.316 3.340 1.00 0.00 WT1 H -ATOM 147 H2 TIP3W 584 0.253 23.978 3.640 1.00 0.00 WT1 H -ATOM 148 OH2 TIP3W 594 2.710 6.185 7.540 1.00 0.00 WT1 O -ATOM 149 H1 TIP3W 594 2.467 6.236 6.561 1.00 0.00 WT1 H -ATOM 150 H2 TIP3W 594 3.410 6.855 7.580 1.00 0.00 WT1 H -ATOM 151 OH2 TIP3W 595 6.911 19.458 17.335 1.00 0.00 WT1 O -ATOM 152 H1 TIP3W 595 7.517 20.118 16.957 1.00 0.00 WT1 H -ATOM 153 H2 TIP3W 595 6.315 19.136 16.588 1.00 0.00 WT1 H -ATOM 154 OH2 TIP3W 613 13.540 22.220 2.748 1.00 0.00 WT1 O -ATOM 155 H1 TIP3W 613 12.965 22.475 3.462 1.00 0.00 WT1 H -ATOM 156 H2 TIP3W 613 14.428 22.404 3.074 1.00 0.00 WT1 H -ATOM 157 OH2 TIP3W 634 10.929 14.750 5.718 1.00 0.00 WT1 O -ATOM 158 H1 TIP3W 634 10.050 14.541 5.408 1.00 0.00 WT1 H -ATOM 159 H2 TIP3W 634 11.401 13.879 5.717 1.00 0.00 WT1 H -ATOM 160 OH2 TIP3W 822 0.747 4.469 10.579 1.00 0.00 WT1 O -ATOM 161 H1 TIP3W 822 0.426 3.568 10.339 1.00 0.00 WT1 H -ATOM 162 H2 TIP3W 822 1.505 4.585 9.990 1.00 0.00 WT1 H -ATOM 163 OH2 TIP3W 849 5.356 5.388 16.046 1.00 0.00 WT1 O -ATOM 164 H1 TIP3W 849 5.884 6.064 16.461 1.00 0.00 WT1 H -ATOM 165 H2 TIP3W 849 5.592 4.622 16.537 1.00 0.00 WT1 H -ATOM 166 OH2 TIP3W 867 10.704 6.721 15.883 1.00 0.00 WT1 O -ATOM 167 H1 TIP3W 867 10.901 6.912 16.836 1.00 0.00 WT1 H -ATOM 168 H2 TIP3W 867 10.127 5.972 15.998 1.00 0.00 WT1 H -ATOM 169 OH2 TIP3W 891 11.763 19.614 9.958 1.00 0.00 WT1 O -ATOM 170 H1 TIP3W 891 12.279 20.405 9.866 1.00 0.00 WT1 H -ATOM 171 H2 TIP3W 891 12.435 18.905 9.901 1.00 0.00 WT1 H -ATOM 172 OH2 TIP3W 906 7.027 2.224 13.411 1.00 0.00 WT1 O -ATOM 173 H1 TIP3W 906 6.185 2.801 13.535 1.00 0.00 WT1 H -ATOM 174 H2 TIP3W 906 6.692 1.403 13.742 1.00 0.00 WT1 H -ATOM 175 OH2 TIP3W 908 4.028 7.699 12.776 1.00 0.00 WT1 O -ATOM 176 H1 TIP3W 908 4.577 7.193 12.138 1.00 0.00 WT1 H -ATOM 177 H2 TIP3W 908 3.171 7.320 12.544 1.00 0.00 WT1 H -ATOM 178 OH2 TIP3W 924 12.493 9.451 2.215 1.00 0.00 WT1 O -ATOM 179 H1 TIP3W 924 12.908 9.840 2.987 1.00 0.00 WT1 H -ATOM 180 H2 TIP3W 924 12.982 8.641 2.039 1.00 0.00 WT1 H -ATOM 181 OH2 TIP3W 927 11.177 9.610 7.928 1.00 0.00 WT1 O -ATOM 182 H1 TIP3W 927 10.443 10.172 8.053 1.00 0.00 WT1 H -ATOM 183 H2 TIP3W 927 10.866 8.788 8.298 1.00 0.00 WT1 H -ATOM 184 OH2 TIP3W 928 1.838 3.206 15.398 1.00 0.00 WT1 O -ATOM 185 H1 TIP3W 928 2.201 4.081 15.545 1.00 0.00 WT1 H -ATOM 186 H2 TIP3W 928 2.117 2.999 14.422 1.00 0.00 WT1 H -ATOM 187 OH2 TIP3W 930 1.899 11.624 17.893 1.00 0.00 WT1 O -ATOM 188 H1 TIP3W 930 1.139 11.678 17.305 1.00 0.00 WT1 H -ATOM 189 H2 TIP3W 930 2.258 12.535 17.855 1.00 0.00 WT1 H -ATOM 190 OH2 TIP3W 932 9.220 13.904 17.340 1.00 0.00 WT1 O -ATOM 191 H1 TIP3W 932 10.062 14.198 17.738 1.00 0.00 WT1 H -ATOM 192 H2 TIP3W 932 9.394 12.999 17.102 1.00 0.00 WT1 H -ATOM 193 OH2 TIP3W 933 3.458 9.868 22.419 1.00 0.00 WT1 O -ATOM 194 H1 TIP3W 933 4.398 10.016 22.654 1.00 0.00 WT1 H -ATOM 195 H2 TIP3W 933 3.448 10.189 21.495 1.00 0.00 WT1 H -ATOM 196 OH2 TIP3W 947 15.430 3.274 7.407 1.00 0.00 WT1 O -ATOM 197 H1 TIP3W 947 15.458 2.741 8.157 1.00 0.00 WT1 H -ATOM 198 H2 TIP3W 947 15.933 2.740 6.770 1.00 0.00 WT1 H -ATOM 199 OH2 TIP3W 948 13.134 4.535 6.559 1.00 0.00 WT1 O -ATOM 200 H1 TIP3W 948 12.434 3.932 6.938 1.00 0.00 WT1 H -ATOM 201 H2 TIP3W 948 13.959 4.162 6.965 1.00 0.00 WT1 H -ATOM 202 OH2 TIP3W 951 10.295 14.066 14.320 1.00 0.00 WT1 O -ATOM 203 H1 TIP3W 951 10.592 14.067 15.226 1.00 0.00 WT1 H -ATOM 204 H2 TIP3W 951 9.322 14.226 14.350 1.00 0.00 WT1 H -ATOM 205 OH2 TIP3W 964 7.830 19.751 1.995 1.00 0.00 WT1 O -ATOM 206 H1 TIP3W 964 7.257 19.870 1.247 1.00 0.00 WT1 H -ATOM 207 H2 TIP3W 964 8.329 18.923 1.885 1.00 0.00 WT1 H -ATOM 208 OH2 TIP3W 972 15.027 11.249 9.806 1.00 0.00 WT1 O -ATOM 209 H1 TIP3W 972 15.636 10.953 9.104 1.00 0.00 WT1 H -ATOM 210 H2 TIP3W 972 14.929 12.194 9.545 1.00 0.00 WT1 H -ATOM 211 OH2 TIP3W 974 10.274 11.448 20.959 1.00 0.00 WT1 O -ATOM 212 H1 TIP3W 974 10.893 11.073 21.654 1.00 0.00 WT1 H -ATOM 213 H2 TIP3W 974 10.344 10.891 20.238 1.00 0.00 WT1 H -ATOM 214 OH2 TIP3W 975 11.473 6.075 21.702 1.00 0.00 WT1 O -ATOM 215 H1 TIP3W 975 12.046 5.667 22.431 1.00 0.00 WT1 H -ATOM 216 H2 TIP3W 975 10.554 5.939 22.100 1.00 0.00 WT1 H -ATOM 217 OH2 TIP3W 995 6.800 16.659 17.184 1.00 0.00 WT1 O -ATOM 218 H1 TIP3W 995 7.143 16.649 16.327 1.00 0.00 WT1 H -ATOM 219 H2 TIP3W 995 7.109 17.502 17.568 1.00 0.00 WT1 H -ATOM 220 OH2 TIP3W1007 14.603 18.110 3.213 1.00 0.00 WT1 O -ATOM 221 H1 TIP3W1007 14.275 17.655 3.963 1.00 0.00 WT1 H -ATOM 222 H2 TIP3W1007 13.842 18.606 2.878 1.00 0.00 WT1 H -ATOM 223 OH2 TIP3W1011 4.753 20.139 5.475 1.00 0.00 WT1 O -ATOM 224 H1 TIP3W1011 4.769 21.053 5.846 1.00 0.00 WT1 H -ATOM 225 H2 TIP3W1011 5.663 20.031 5.201 1.00 0.00 WT1 H -ATOM 226 OH2 TIP3W1013 1.615 17.355 14.355 1.00 0.00 WT1 O -ATOM 227 H1 TIP3W1013 1.225 16.480 14.420 1.00 0.00 WT1 H -ATOM 228 H2 TIP3W1013 0.859 17.984 14.051 1.00 0.00 WT1 H -ATOM 229 OH2 TIP3W1014 11.087 15.787 20.150 1.00 0.00 WT1 O -ATOM 230 H1 TIP3W1014 11.221 14.877 19.698 1.00 0.00 WT1 H -ATOM 231 H2 TIP3W1014 11.936 15.940 20.591 1.00 0.00 WT1 H -ATOM 232 OH2 TIP3W1017 9.784 18.060 16.439 1.00 0.00 WT1 O -ATOM 233 H1 TIP3W1017 10.576 18.166 15.922 1.00 0.00 WT1 H -ATOM 234 H2 TIP3W1017 9.941 18.584 17.234 1.00 0.00 WT1 H -ATOM 235 OH2 TIP3W1018 2.369 19.620 10.838 1.00 0.00 WT1 O -ATOM 236 H1 TIP3W1018 2.051 19.425 11.701 1.00 0.00 WT1 H -ATOM 237 H2 TIP3W1018 3.347 19.717 10.923 1.00 0.00 WT1 H -ATOM 238 OH2 TIP3W1027 15.158 15.218 1.453 1.00 0.00 WT1 O -ATOM 239 H1 TIP3W1027 15.286 16.123 1.160 1.00 0.00 WT1 H -ATOM 240 H2 TIP3W1027 14.175 15.219 1.587 1.00 0.00 WT1 H -ATOM 241 OH2 TIP3W1032 7.929 9.601 4.322 1.00 0.00 WT1 O -ATOM 242 H1 TIP3W1032 7.364 10.340 3.912 1.00 0.00 WT1 H -ATOM 243 H2 TIP3W1032 7.318 9.011 4.820 1.00 0.00 WT1 H -ATOM 244 OH2 TIP3W1053 11.585 23.121 19.455 1.00 0.00 WT1 O -ATOM 245 H1 TIP3W1053 12.413 23.205 19.982 1.00 0.00 WT1 H -ATOM 246 H2 TIP3W1053 10.816 23.266 20.095 1.00 0.00 WT1 H -ATOM 247 OH2 TIP3W1301 3.320 1.439 3.693 1.00 0.00 WT1 O -ATOM 248 H1 TIP3W1301 3.018 1.263 2.795 1.00 0.00 WT1 H -ATOM 249 H2 TIP3W1301 4.218 1.737 3.533 1.00 0.00 WT1 H -ATOM 250 OH2 TIP3W1308 8.378 22.836 14.074 1.00 0.00 WT1 O -ATOM 251 H1 TIP3W1308 9.127 23.085 13.478 1.00 0.00 WT1 H -ATOM 252 H2 TIP3W1308 7.806 23.652 14.112 1.00 0.00 WT1 H -ATOM 253 OH2 TIP3W1328 4.539 2.605 8.295 1.00 0.00 WT1 O -ATOM 254 H1 TIP3W1328 5.460 2.702 8.123 1.00 0.00 WT1 H -ATOM 255 H2 TIP3W1328 4.434 1.616 8.363 1.00 0.00 WT1 H -ATOM 256 OH2 TIP3W1344 8.883 21.581 5.760 1.00 0.00 WT1 O -ATOM 257 H1 TIP3W1344 8.705 22.232 6.446 1.00 0.00 WT1 H -ATOM 258 H2 TIP3W1344 9.357 22.008 5.077 1.00 0.00 WT1 H -ATOM 259 OH2 TIP3W1349 12.793 13.364 12.168 1.00 0.00 WT1 O -ATOM 260 H1 TIP3W1349 12.787 13.548 11.223 1.00 0.00 WT1 H -ATOM 261 H2 TIP3W1349 11.995 13.794 12.399 1.00 0.00 WT1 H -ATOM 262 OH2 TIP3W1352 6.667 7.547 9.646 1.00 0.00 WT1 O -ATOM 263 H1 TIP3W1352 6.103 6.975 10.296 1.00 0.00 WT1 H -ATOM 264 H2 TIP3W1352 7.558 7.292 10.046 1.00 0.00 WT1 H -ATOM 265 OH2 TIP3W1354 0.182 23.403 21.361 1.00 0.00 WT1 O -ATOM 266 H1 TIP3W1354 0.301 23.585 22.346 1.00 0.00 WT1 H -ATOM 267 H2 TIP3W1354 1.001 22.867 21.220 1.00 0.00 WT1 H -ATOM 268 OH2 TIP3W1355 11.347 16.007 23.148 1.00 0.00 WT1 O -ATOM 269 H1 TIP3W1355 11.779 15.126 23.087 1.00 0.00 WT1 H -ATOM 270 H2 TIP3W1355 10.586 15.923 22.581 1.00 0.00 WT1 H -ATOM 271 OH2 TIP3W1367 10.129 17.485 6.550 1.00 0.00 WT1 O -ATOM 272 H1 TIP3W1367 9.231 17.467 6.920 1.00 0.00 WT1 H -ATOM 273 H2 TIP3W1367 10.108 16.702 5.985 1.00 0.00 WT1 H -ATOM 274 OH2 TIP3W1370 4.654 5.717 5.023 1.00 0.00 WT1 O -ATOM 275 H1 TIP3W1370 5.059 5.126 4.395 1.00 0.00 WT1 H -ATOM 276 H2 TIP3W1370 5.409 5.785 5.634 1.00 0.00 WT1 H -ATOM 277 OH2 TIP3W1371 12.336 14.905 9.350 1.00 0.00 WT1 O -ATOM 278 H1 TIP3W1371 11.849 15.588 8.883 1.00 0.00 WT1 H -ATOM 279 H2 TIP3W1371 11.568 14.375 9.770 1.00 0.00 WT1 H -ATOM 280 OH2 TIP3W1374 5.488 14.255 13.212 1.00 0.00 WT1 O -ATOM 281 H1 TIP3W1374 6.279 14.126 13.709 1.00 0.00 WT1 H -ATOM 282 H2 TIP3W1374 4.864 13.991 13.878 1.00 0.00 WT1 H -ATOM 283 OH2 TIP3W1387 3.686 8.353 3.401 1.00 0.00 WT1 O -ATOM 284 H1 TIP3W1387 4.494 7.930 3.084 1.00 0.00 WT1 H -ATOM 285 H2 TIP3W1387 3.041 7.727 3.197 1.00 0.00 WT1 H -ATOM 286 OH2 TIP3W1388 15.005 14.526 19.133 1.00 0.00 WT1 O -ATOM 287 H1 TIP3W1388 15.742 13.941 19.238 1.00 0.00 WT1 H -ATOM 288 H2 TIP3W1388 14.746 14.453 18.188 1.00 0.00 WT1 H -ATOM 289 OH2 TIP3W1389 15.427 13.899 13.418 1.00 0.00 WT1 O -ATOM 290 H1 TIP3W1389 15.598 14.703 13.915 1.00 0.00 WT1 H -ATOM 291 H2 TIP3W1389 14.569 14.032 12.994 1.00 0.00 WT1 H -ATOM 292 OH2 TIP3W1392 15.117 16.342 15.320 1.00 0.00 WT1 O -ATOM 293 H1 TIP3W1392 14.190 16.658 15.235 1.00 0.00 WT1 H -ATOM 294 H2 TIP3W1392 15.725 17.080 14.950 1.00 0.00 WT1 H -ATOM 295 OH2 TIP3W1407 13.263 23.513 7.326 1.00 0.00 WT1 O -ATOM 296 H1 TIP3W1407 14.083 23.900 7.689 1.00 0.00 WT1 H -ATOM 297 H2 TIP3W1407 13.669 22.803 6.739 1.00 0.00 WT1 H -ATOM 298 OH2 TIP3W1411 10.030 11.441 3.434 1.00 0.00 WT1 O -ATOM 299 H1 TIP3W1411 9.274 10.827 3.422 1.00 0.00 WT1 H -ATOM 300 H2 TIP3W1411 10.533 11.362 2.661 1.00 0.00 WT1 H -ATOM 301 OH2 TIP3W1412 10.550 9.544 11.315 1.00 0.00 WT1 O -ATOM 302 H1 TIP3W1412 10.055 10.343 11.396 1.00 0.00 WT1 H -ATOM 303 H2 TIP3W1412 11.460 9.846 11.337 1.00 0.00 WT1 H -ATOM 304 OH2 TIP3W1414 2.005 17.796 21.122 1.00 0.00 WT1 O -ATOM 305 H1 TIP3W1414 2.773 17.325 21.598 1.00 0.00 WT1 H -ATOM 306 H2 TIP3W1414 2.173 18.758 21.265 1.00 0.00 WT1 H -ATOM 307 OH2 TIP3W1415 13.553 15.240 21.435 1.00 0.00 WT1 O -ATOM 308 H1 TIP3W1415 14.103 14.959 20.726 1.00 0.00 WT1 H -ATOM 309 H2 TIP3W1415 13.422 14.470 21.979 1.00 0.00 WT1 H -ATOM 310 OH2 TIP3W1418 11.456 2.350 19.585 1.00 0.00 WT1 O -ATOM 311 H1 TIP3W1418 10.731 2.931 19.730 1.00 0.00 WT1 H -ATOM 312 H2 TIP3W1418 11.546 1.862 20.401 1.00 0.00 WT1 H -ATOM 313 OH2 TIP3W1428 13.068 2.914 10.149 1.00 0.00 WT1 O -ATOM 314 H1 TIP3W1428 12.803 2.473 9.295 1.00 0.00 WT1 H -ATOM 315 H2 TIP3W1428 14.010 2.849 10.112 1.00 0.00 WT1 H -ATOM 316 OH2 TIP3W1429 5.450 9.067 5.337 1.00 0.00 WT1 O -ATOM 317 H1 TIP3W1429 4.722 8.840 4.711 1.00 0.00 WT1 H -ATOM 318 H2 TIP3W1429 4.939 8.770 6.117 1.00 0.00 WT1 H -ATOM 319 OH2 TIP3W1433 3.297 18.771 17.303 1.00 0.00 WT1 O -ATOM 320 H1 TIP3W1433 3.913 19.272 17.825 1.00 0.00 WT1 H -ATOM 321 H2 TIP3W1433 3.616 18.935 16.408 1.00 0.00 WT1 H -ATOM 322 OH2 TIP3W1435 6.597 15.954 21.463 1.00 0.00 WT1 O -ATOM 323 H1 TIP3W1435 7.157 15.160 21.200 1.00 0.00 WT1 H -ATOM 324 H2 TIP3W1435 7.205 16.451 22.021 1.00 0.00 WT1 H -ATOM 325 OH2 TIP3W1440 1.443 3.980 18.627 1.00 0.00 WT1 O -ATOM 326 H1 TIP3W1440 1.536 3.050 18.247 1.00 0.00 WT1 H -ATOM 327 H2 TIP3W1440 0.589 4.282 18.256 1.00 0.00 WT1 H -ATOM 328 OH2 TIP3W1451 3.248 22.876 3.701 1.00 0.00 WT1 O -ATOM 329 H1 TIP3W1451 2.662 22.334 4.248 1.00 0.00 WT1 H -ATOM 330 H2 TIP3W1451 4.106 22.410 3.781 1.00 0.00 WT1 H -ATOM 331 OH2 TIP3W1454 8.943 19.607 9.393 1.00 0.00 WT1 O -ATOM 332 H1 TIP3W1454 9.890 19.666 9.174 1.00 0.00 WT1 H -ATOM 333 H2 TIP3W1454 8.551 19.202 8.586 1.00 0.00 WT1 H -ATOM 334 OH2 TIP3W1455 7.534 23.313 22.010 1.00 0.00 WT1 O -ATOM 335 H1 TIP3W1455 7.309 22.777 22.738 1.00 0.00 WT1 H -ATOM 336 H2 TIP3W1455 6.697 23.403 21.532 1.00 0.00 WT1 H -ATOM 337 OH2 TIP3W1457 13.340 13.560 16.477 1.00 0.00 WT1 O -ATOM 338 H1 TIP3W1457 13.400 13.568 15.542 1.00 0.00 WT1 H -ATOM 339 H2 TIP3W1457 12.852 14.406 16.633 1.00 0.00 WT1 H -ATOM 340 OH2 TIP3W1458 8.344 7.845 20.429 1.00 0.00 WT1 O -ATOM 341 H1 TIP3W1458 8.479 8.292 21.236 1.00 0.00 WT1 H -ATOM 342 H2 TIP3W1458 9.102 8.059 19.900 1.00 0.00 WT1 H -ATOM 343 OH2 TIP3W1474 6.901 21.557 9.326 1.00 0.00 WT1 O -ATOM 344 H1 TIP3W1474 7.410 20.744 9.384 1.00 0.00 WT1 H -ATOM 345 H2 TIP3W1474 7.474 22.077 8.759 1.00 0.00 WT1 H -ATOM 346 OH2 TIP3W1494 14.403 7.815 15.212 1.00 0.00 WT1 O -ATOM 347 H1 TIP3W1494 13.532 8.206 14.911 1.00 0.00 WT1 H -ATOM 348 H2 TIP3W1494 14.885 7.681 14.373 1.00 0.00 WT1 H -ATOM 349 OH2 TIP3W1497 6.857 11.138 6.829 1.00 0.00 WT1 O -ATOM 350 H1 TIP3W1497 6.107 11.750 6.800 1.00 0.00 WT1 H -ATOM 351 H2 TIP3W1497 6.480 10.387 6.353 1.00 0.00 WT1 H -ATOM 352 OH2 TIP3W1512 10.309 21.500 11.481 1.00 0.00 WT1 O -ATOM 353 H1 TIP3W1512 11.014 20.928 11.185 1.00 0.00 WT1 H -ATOM 354 H2 TIP3W1512 9.595 20.961 11.183 1.00 0.00 WT1 H -ATOM 355 OH2 TIP3W1532 13.235 22.943 15.633 1.00 0.00 WT1 O -ATOM 356 H1 TIP3W1532 12.613 22.525 16.194 1.00 0.00 WT1 H -ATOM 357 H2 TIP3W1532 14.027 22.981 16.180 1.00 0.00 WT1 H -ATOM 358 OH2 TIP3W1559 6.818 20.066 20.150 1.00 0.00 WT1 O -ATOM 359 H1 TIP3W1559 7.686 20.067 20.626 1.00 0.00 WT1 H -ATOM 360 H2 TIP3W1559 6.969 19.869 19.212 1.00 0.00 WT1 H -ATOM 361 OH2 TIP3W1611 7.975 20.030 22.745 1.00 0.00 WT1 O -ATOM 362 H1 TIP3W1611 8.632 20.654 22.435 1.00 0.00 WT1 H -ATOM 363 H2 TIP3W1611 7.441 20.490 23.501 1.00 0.00 WT1 H -ATOM 364 OH2 TIP3W1707 12.113 0.921 4.942 1.00 0.00 WT1 O -ATOM 365 H1 TIP3W1707 12.819 0.635 5.562 1.00 0.00 WT1 H -ATOM 366 H2 TIP3W1707 11.814 1.896 5.223 1.00 0.00 WT1 H -ATOM 367 OH2 TIP3W1723 9.197 4.375 15.964 1.00 0.00 WT1 O -ATOM 368 H1 TIP3W1723 9.163 3.590 15.387 1.00 0.00 WT1 H -ATOM 369 H2 TIP3W1723 8.516 4.167 16.604 1.00 0.00 WT1 H -ATOM 370 OH2 TIP3W1725 2.421 3.775 5.058 1.00 0.00 WT1 O -ATOM 371 H1 TIP3W1725 2.684 2.934 4.652 1.00 0.00 WT1 H -ATOM 372 H2 TIP3W1725 3.219 4.340 5.048 1.00 0.00 WT1 H -ATOM 373 OH2 TIP3W1729 6.794 6.875 22.997 1.00 0.00 WT1 O -ATOM 374 H1 TIP3W1729 7.166 7.815 23.093 1.00 0.00 WT1 H -ATOM 375 H2 TIP3W1729 5.834 7.029 23.036 1.00 0.00 WT1 H -ATOM 376 OH2 TIP3W1730 11.518 2.141 14.835 1.00 0.00 WT1 O -ATOM 377 H1 TIP3W1730 11.356 2.769 14.101 1.00 0.00 WT1 H -ATOM 378 H2 TIP3W1730 12.345 1.727 14.583 1.00 0.00 WT1 H -ATOM 379 OH2 TIP3W1733 3.174 1.584 16.976 1.00 0.00 WT1 O -ATOM 380 H1 TIP3W1733 2.370 2.077 16.810 1.00 0.00 WT1 H -ATOM 381 H2 TIP3W1733 3.270 0.961 16.252 1.00 0.00 WT1 H -ATOM 382 OH2 TIP3W1746 10.848 10.071 18.631 1.00 0.00 WT1 O -ATOM 383 H1 TIP3W1746 10.345 10.477 17.907 1.00 0.00 WT1 H -ATOM 384 H2 TIP3W1746 11.663 10.551 18.638 1.00 0.00 WT1 H -ATOM 385 OH2 TIP3W1752 12.069 8.766 23.082 1.00 0.00 WT1 O -ATOM 386 H1 TIP3W1752 12.023 9.290 23.888 1.00 0.00 WT1 H -ATOM 387 H2 TIP3W1752 11.590 7.956 23.400 1.00 0.00 WT1 H -ATOM 388 OH2 TIP3W1764 5.141 1.611 0.499 1.00 0.00 WT1 O -ATOM 389 H1 TIP3W1764 4.697 1.110 1.234 1.00 0.00 WT1 H -ATOM 390 H2 TIP3W1764 6.031 1.302 0.586 1.00 0.00 WT1 H -ATOM 391 OH2 TIP3W1771 2.509 3.505 12.910 1.00 0.00 WT1 O -ATOM 392 H1 TIP3W1771 2.114 4.138 12.315 1.00 0.00 WT1 H -ATOM 393 H2 TIP3W1771 2.715 2.712 12.383 1.00 0.00 WT1 H -ATOM 394 OH2 TIP3W1773 14.354 1.352 14.004 1.00 0.00 WT1 O -ATOM 395 H1 TIP3W1773 14.694 0.623 14.565 1.00 0.00 WT1 H -ATOM 396 H2 TIP3W1773 14.573 2.195 14.426 1.00 0.00 WT1 H -ATOM 397 OH2 TIP3W1788 14.578 23.489 17.850 1.00 0.00 WT1 O -ATOM 398 H1 TIP3W1788 15.476 23.267 17.861 1.00 0.00 WT1 H -ATOM 399 H2 TIP3W1788 14.359 23.484 18.771 1.00 0.00 WT1 H -ATOM 400 OH2 TIP3W1789 5.461 6.754 1.943 1.00 0.00 WT1 O -ATOM 401 H1 TIP3W1789 6.412 6.627 2.018 1.00 0.00 WT1 H -ATOM 402 H2 TIP3W1789 5.209 5.956 1.434 1.00 0.00 WT1 H -ATOM 403 OH2 TIP3W1795 14.101 1.902 22.316 1.00 0.00 WT1 O -ATOM 404 H1 TIP3W1795 14.886 2.398 22.002 1.00 0.00 WT1 H -ATOM 405 H2 TIP3W1795 14.108 1.041 21.813 1.00 0.00 WT1 H -ATOM 406 OH2 TIP3W1813 6.142 11.858 16.052 1.00 0.00 WT1 O -ATOM 407 H1 TIP3W1813 5.762 12.642 15.675 1.00 0.00 WT1 H -ATOM 408 H2 TIP3W1813 5.566 11.146 15.661 1.00 0.00 WT1 H -ATOM 409 OH2 TIP3W1814 11.187 19.104 18.681 1.00 0.00 WT1 O -ATOM 410 H1 TIP3W1814 12.029 18.566 18.863 1.00 0.00 WT1 H -ATOM 411 H2 TIP3W1814 10.574 18.773 19.364 1.00 0.00 WT1 H -ATOM 412 OH2 TIP3W1829 11.780 13.509 0.983 1.00 0.00 WT1 O -ATOM 413 H1 TIP3W1829 12.311 13.422 1.794 1.00 0.00 WT1 H -ATOM 414 H2 TIP3W1829 12.379 13.816 0.300 1.00 0.00 WT1 H -ATOM 415 OH2 TIP3W1830 13.410 13.796 3.206 1.00 0.00 WT1 O -ATOM 416 H1 TIP3W1830 12.860 13.342 3.952 1.00 0.00 WT1 H -ATOM 417 H2 TIP3W1830 14.378 13.624 3.486 1.00 0.00 WT1 H -ATOM 418 OH2 TIP3W1831 7.314 0.228 9.152 1.00 0.00 WT1 O -ATOM 419 H1 TIP3W1831 7.447 0.196 8.157 1.00 0.00 WT1 H -ATOM 420 H2 TIP3W1831 8.219 0.336 9.426 1.00 0.00 WT1 H -ATOM 421 OH2 TIP3W1853 0.289 10.538 13.468 1.00 0.00 WT1 O -ATOM 422 H1 TIP3W1853 0.286 10.937 12.602 1.00 0.00 WT1 H -ATOM 423 H2 TIP3W1853 1.262 10.357 13.669 1.00 0.00 WT1 H -ATOM 424 OH2 TIP3W1856 12.440 12.407 5.370 1.00 0.00 WT1 O -ATOM 425 H1 TIP3W1856 11.652 11.887 5.105 1.00 0.00 WT1 H -ATOM 426 H2 TIP3W1856 12.893 11.867 5.977 1.00 0.00 WT1 H -ATOM 427 OH2 TIP3W1871 6.968 11.629 2.353 1.00 0.00 WT1 O -ATOM 428 H1 TIP3W1871 6.575 10.896 1.807 1.00 0.00 WT1 H -ATOM 429 H2 TIP3W1871 7.083 12.290 1.590 1.00 0.00 WT1 H -ATOM 430 OH2 TIP3W1873 13.533 10.550 7.160 1.00 0.00 WT1 O -ATOM 431 H1 TIP3W1873 12.608 10.309 7.490 1.00 0.00 WT1 H -ATOM 432 H2 TIP3W1873 14.008 10.940 7.925 1.00 0.00 WT1 H -ATOM 433 OH2 TIP3W1874 13.043 18.831 22.933 1.00 0.00 WT1 O -ATOM 434 H1 TIP3W1874 13.439 17.936 22.986 1.00 0.00 WT1 H -ATOM 435 H2 TIP3W1874 12.139 18.764 23.145 1.00 0.00 WT1 H -ATOM 436 OH2 TIP3W1894 11.706 15.811 16.829 1.00 0.00 WT1 O -ATOM 437 H1 TIP3W1894 10.892 16.347 16.590 1.00 0.00 WT1 H -ATOM 438 H2 TIP3W1894 12.344 16.466 17.162 1.00 0.00 WT1 H -ATOM 439 OH2 TIP3W1911 11.642 19.030 4.866 1.00 0.00 WT1 O -ATOM 440 H1 TIP3W1911 10.752 18.786 5.209 1.00 0.00 WT1 H -ATOM 441 H2 TIP3W1911 11.534 19.147 3.897 1.00 0.00 WT1 H -ATOM 442 OH2 TIP3W1912 13.550 21.522 9.565 1.00 0.00 WT1 O -ATOM 443 H1 TIP3W1912 13.279 21.744 8.655 1.00 0.00 WT1 H -ATOM 444 H2 TIP3W1912 13.859 22.419 9.914 1.00 0.00 WT1 H -ATOM 445 OH2 TIP3W1914 12.001 20.877 14.108 1.00 0.00 WT1 O -ATOM 446 H1 TIP3W1914 12.060 21.566 14.774 1.00 0.00 WT1 H -ATOM 447 H2 TIP3W1914 11.186 21.104 13.629 1.00 0.00 WT1 H -ATOM 448 OH2 TIP3W1915 12.814 17.906 7.383 1.00 0.00 WT1 O -ATOM 449 H1 TIP3W1915 13.379 17.410 6.688 1.00 0.00 WT1 H -ATOM 450 H2 TIP3W1915 11.963 17.994 6.954 1.00 0.00 WT1 H -ATOM 451 OH2 TIP3W1952 15.989 19.751 4.862 1.00 0.00 WT1 O -ATOM 452 H1 TIP3W1952 15.952 20.632 4.460 1.00 0.00 WT1 H -ATOM 453 H2 TIP3W1952 15.557 19.210 4.188 1.00 0.00 WT1 H -ATOM 454 OH2 TIP3W2123 10.963 1.737 11.790 1.00 0.00 WT1 O -ATOM 455 H1 TIP3W2123 10.319 2.240 11.334 1.00 0.00 WT1 H -ATOM 456 H2 TIP3W2123 11.709 2.167 11.210 1.00 0.00 WT1 H -ATOM 457 OH2 TIP3W2163 5.526 8.369 14.858 1.00 0.00 WT1 O -ATOM 458 H1 TIP3W2163 4.950 8.218 14.072 1.00 0.00 WT1 H -ATOM 459 H2 TIP3W2163 4.945 8.919 15.363 1.00 0.00 WT1 H -ATOM 460 OH2 TIP3W2165 14.776 4.939 12.443 1.00 0.00 WT1 O -ATOM 461 H1 TIP3W2165 14.636 5.952 12.252 1.00 0.00 WT1 H -ATOM 462 H2 TIP3W2165 13.865 4.712 12.604 1.00 0.00 WT1 H -ATOM 463 OH2 TIP3W2167 7.529 4.508 1.396 1.00 0.00 WT1 O -ATOM 464 H1 TIP3W2167 8.313 4.582 0.857 1.00 0.00 WT1 H -ATOM 465 H2 TIP3W2167 6.783 4.511 0.768 1.00 0.00 WT1 H -ATOM 466 OH2 TIP3W2172 11.435 0.836 22.059 1.00 0.00 WT1 O -ATOM 467 H1 TIP3W2172 11.858 0.103 21.657 1.00 0.00 WT1 H -ATOM 468 H2 TIP3W2172 12.219 1.281 22.508 1.00 0.00 WT1 H -ATOM 469 OH2 TIP3W2227 11.200 4.151 3.471 1.00 0.00 WT1 O -ATOM 470 H1 TIP3W2227 12.053 4.360 3.928 1.00 0.00 WT1 H -ATOM 471 H2 TIP3W2227 10.572 4.426 4.138 1.00 0.00 WT1 H -ATOM 472 OH2 TIP3W2231 4.884 4.081 13.713 1.00 0.00 WT1 O -ATOM 473 H1 TIP3W2231 4.970 4.746 14.373 1.00 0.00 WT1 H -ATOM 474 H2 TIP3W2231 3.932 3.975 13.593 1.00 0.00 WT1 H -ATOM 475 OH2 TIP3W2244 13.867 4.624 3.954 1.00 0.00 WT1 O -ATOM 476 H1 TIP3W2244 14.067 4.641 4.904 1.00 0.00 WT1 H -ATOM 477 H2 TIP3W2244 14.122 5.494 3.648 1.00 0.00 WT1 H -ATOM 478 OH2 TIP3W2270 3.174 11.159 5.954 1.00 0.00 WT1 O -ATOM 479 H1 TIP3W2270 3.904 11.073 5.352 1.00 0.00 WT1 H -ATOM 480 H2 TIP3W2270 3.204 12.104 6.129 1.00 0.00 WT1 H -ATOM 481 OH2 TIP3W2272 12.922 2.911 17.412 1.00 0.00 WT1 O -ATOM 482 H1 TIP3W2272 12.421 2.431 18.089 1.00 0.00 WT1 H -ATOM 483 H2 TIP3W2272 12.240 2.996 16.701 1.00 0.00 WT1 H -ATOM 484 OH2 TIP3W2277 13.644 7.961 20.946 1.00 0.00 WT1 O -ATOM 485 H1 TIP3W2277 13.183 7.158 20.680 1.00 0.00 WT1 H -ATOM 486 H2 TIP3W2277 13.018 8.315 21.687 1.00 0.00 WT1 H -ATOM 487 OH2 TIP3W2280 6.612 3.396 17.042 1.00 0.00 WT1 O -ATOM 488 H1 TIP3W2280 6.138 2.987 17.830 1.00 0.00 WT1 H -ATOM 489 H2 TIP3W2280 6.248 2.883 16.306 1.00 0.00 WT1 H -ATOM 490 OH2 TIP3W2288 3.628 15.453 9.684 1.00 0.00 WT1 O -ATOM 491 H1 TIP3W2288 3.604 16.368 9.365 1.00 0.00 WT1 H -ATOM 492 H2 TIP3W2288 3.266 15.478 10.592 1.00 0.00 WT1 H -ATOM 493 OH2 TIP3W2293 1.641 18.264 8.136 1.00 0.00 WT1 O -ATOM 494 H1 TIP3W2293 0.755 18.490 8.008 1.00 0.00 WT1 H -ATOM 495 H2 TIP3W2293 1.981 19.003 8.665 1.00 0.00 WT1 H -ATOM 496 OH2 TIP3W2295 8.716 0.819 21.571 1.00 0.00 WT1 O -ATOM 497 H1 TIP3W2295 8.359 0.399 22.460 1.00 0.00 WT1 H -ATOM 498 H2 TIP3W2295 9.622 1.046 21.690 1.00 0.00 WT1 H -ATOM 499 OH2 TIP3W2309 14.269 10.001 4.369 1.00 0.00 WT1 O -ATOM 500 H1 TIP3W2309 14.973 10.528 4.752 1.00 0.00 WT1 H -ATOM 501 H2 TIP3W2309 13.690 9.859 5.092 1.00 0.00 WT1 H -ATOM 502 OH2 TIP3W2311 14.691 13.817 9.050 1.00 0.00 WT1 O -ATOM 503 H1 TIP3W2311 15.162 14.372 8.385 1.00 0.00 WT1 H -ATOM 504 H2 TIP3W2311 13.821 14.250 9.113 1.00 0.00 WT1 H -ATOM 505 OH2 TIP3W2316 12.273 5.424 10.404 1.00 0.00 WT1 O -ATOM 506 H1 TIP3W2316 12.384 4.472 10.210 1.00 0.00 WT1 H -ATOM 507 H2 TIP3W2316 13.153 5.714 10.501 1.00 0.00 WT1 H -ATOM 508 OH2 TIP3W2317 3.759 13.253 15.143 1.00 0.00 WT1 O -ATOM 509 H1 TIP3W2317 3.552 13.546 16.059 1.00 0.00 WT1 H -ATOM 510 H2 TIP3W2317 2.862 13.321 14.740 1.00 0.00 WT1 H -ATOM 511 OH2 TIP3W2335 7.319 14.432 15.015 1.00 0.00 WT1 O -ATOM 512 H1 TIP3W2335 7.633 15.319 14.742 1.00 0.00 WT1 H -ATOM 513 H2 TIP3W2335 7.702 14.303 15.933 1.00 0.00 WT1 H -ATOM 514 OH2 TIP3W2357 3.117 11.819 10.070 1.00 0.00 WT1 O -ATOM 515 H1 TIP3W2357 3.490 12.496 9.523 1.00 0.00 WT1 H -ATOM 516 H2 TIP3W2357 3.937 11.583 10.539 1.00 0.00 WT1 H -ATOM 517 OH2 TIP3W2358 0.549 16.393 10.366 1.00 0.00 WT1 O -ATOM 518 H1 TIP3W2358 1.292 16.322 11.016 1.00 0.00 WT1 H -ATOM 519 H2 TIP3W2358 0.665 17.283 9.972 1.00 0.00 WT1 H -ATOM 520 OH2 TIP3W2607 10.050 5.605 5.758 1.00 0.00 WT1 O -ATOM 521 H1 TIP3W2607 10.155 6.554 5.556 1.00 0.00 WT1 H -ATOM 522 H2 TIP3W2607 10.797 5.389 6.309 1.00 0.00 WT1 H -ATOM 523 OH2 TIP3W2608 7.881 3.518 5.700 1.00 0.00 WT1 O -ATOM 524 H1 TIP3W2608 8.550 4.225 5.812 1.00 0.00 WT1 H -ATOM 525 H2 TIP3W2608 7.070 3.834 6.169 1.00 0.00 WT1 H -ATOM 526 OH2 TIP3W2634 8.559 3.515 11.535 1.00 0.00 WT1 O -ATOM 527 H1 TIP3W2634 8.435 4.298 12.155 1.00 0.00 WT1 H -ATOM 528 H2 TIP3W2634 7.955 2.899 11.952 1.00 0.00 WT1 H -ATOM 529 OH2 TIP3W2669 13.039 10.511 11.777 1.00 0.00 WT1 O -ATOM 530 H1 TIP3W2669 13.825 10.589 11.282 1.00 0.00 WT1 H -ATOM 531 H2 TIP3W2669 12.883 11.473 11.916 1.00 0.00 WT1 H -ATOM 532 OH2 TIP3W2691 15.316 3.976 15.033 1.00 0.00 WT1 O -ATOM 533 H1 TIP3W2691 15.353 4.265 14.065 1.00 0.00 WT1 H -ATOM 534 H2 TIP3W2691 14.585 4.533 15.460 1.00 0.00 WT1 H -ATOM 535 OH2 TIP3W2694 8.400 5.552 13.557 1.00 0.00 WT1 O -ATOM 536 H1 TIP3W2694 9.070 5.240 14.185 1.00 0.00 WT1 H -ATOM 537 H2 TIP3W2694 7.739 5.945 14.163 1.00 0.00 WT1 H -ATOM 538 OH2 TIP3W2714 4.281 21.161 19.066 1.00 0.00 WT1 O -ATOM 539 H1 TIP3W2714 5.157 21.058 19.381 1.00 0.00 WT1 H -ATOM 540 H2 TIP3W2714 4.169 22.110 18.904 1.00 0.00 WT1 H -ATOM 541 OH2 TIP3W2732 13.870 7.474 12.187 1.00 0.00 WT1 O -ATOM 542 H1 TIP3W2732 13.209 8.073 12.633 1.00 0.00 WT1 H -ATOM 543 H2 TIP3W2732 14.457 8.029 11.659 1.00 0.00 WT1 H -ATOM 544 OH2 TIP3W2735 13.600 17.247 9.998 1.00 0.00 WT1 O -ATOM 545 H1 TIP3W2735 13.256 16.385 10.107 1.00 0.00 WT1 H -ATOM 546 H2 TIP3W2735 13.616 17.337 9.047 1.00 0.00 WT1 H -ATOM 547 OH2 TIP3W2758 10.099 18.083 21.099 1.00 0.00 WT1 O -ATOM 548 H1 TIP3W2758 10.453 17.258 20.699 1.00 0.00 WT1 H -ATOM 549 H2 TIP3W2758 9.398 17.746 21.690 1.00 0.00 WT1 H -ATOM 550 OH2 TIP3W2778 15.465 7.955 17.814 1.00 0.00 WT1 O -ATOM 551 H1 TIP3W2778 15.150 7.979 16.932 1.00 0.00 WT1 H -ATOM 552 H2 TIP3W2778 14.706 7.563 18.306 1.00 0.00 WT1 H -ATOM 553 OH2 TIP3W3010 9.016 4.086 8.814 1.00 0.00 WT1 O -ATOM 554 H1 TIP3W3010 9.377 5.001 8.813 1.00 0.00 WT1 H -ATOM 555 H2 TIP3W3010 8.726 3.741 9.661 1.00 0.00 WT1 H -ATOM 556 OH2 TIP3W3072 6.439 5.144 7.455 1.00 0.00 WT1 O -ATOM 557 H1 TIP3W3072 7.310 4.836 7.837 1.00 0.00 WT1 H -ATOM 558 H2 TIP3W3072 6.121 5.819 8.116 1.00 0.00 WT1 H -ATOM 559 OH2 TIP3W3096 13.331 4.563 23.416 1.00 0.00 WT1 O -ATOM 560 H1 TIP3W3096 14.315 4.772 23.360 1.00 0.00 WT1 H -ATOM 561 H2 TIP3W3096 13.215 3.678 23.134 1.00 0.00 WT1 H -ATOM 562 OH2 TIP3W3134 11.401 21.480 17.136 1.00 0.00 WT1 O -ATOM 563 H1 TIP3W3134 11.522 22.112 17.856 1.00 0.00 WT1 H -ATOM 564 H2 TIP3W3134 11.255 20.672 17.636 1.00 0.00 WT1 H -ATOM 565 OH2 TIP3W3173 12.076 4.645 13.566 1.00 0.00 WT1 O -ATOM 566 H1 TIP3W3173 12.000 5.522 13.148 1.00 0.00 WT1 H -ATOM 567 H2 TIP3W3173 11.827 4.835 14.443 1.00 0.00 WT1 H -ATOM 568 OH2 TIP3W3177 9.131 1.075 15.841 1.00 0.00 WT1 O -ATOM 569 H1 TIP3W3177 9.948 1.463 15.412 1.00 0.00 WT1 H -ATOM 570 H2 TIP3W3177 9.113 0.161 15.464 1.00 0.00 WT1 H -ATOM 571 OH2 TIP3W3196 7.694 8.338 16.687 1.00 0.00 WT1 O -ATOM 572 H1 TIP3W3196 7.323 8.081 17.508 1.00 0.00 WT1 H -ATOM 573 H2 TIP3W3196 6.991 8.476 16.072 1.00 0.00 WT1 H -ATOM 574 OH2 TIP3W3218 11.912 13.212 19.726 1.00 0.00 WT1 O -ATOM 575 H1 TIP3W3218 12.854 13.225 19.881 1.00 0.00 WT1 H -ATOM 576 H2 TIP3W3218 11.504 12.764 20.555 1.00 0.00 WT1 H -ATOM 577 OH2 TIP3W3223 5.115 19.820 22.632 1.00 0.00 WT1 O -ATOM 578 H1 TIP3W3223 4.270 19.752 22.092 1.00 0.00 WT1 H -ATOM 579 H2 TIP3W3223 5.800 19.585 21.996 1.00 0.00 WT1 H -ATOM 580 OH2 TIP3W3303 14.170 23.047 20.478 1.00 0.00 WT1 O -ATOM 581 H1 TIP3W3303 15.015 22.883 20.902 1.00 0.00 WT1 H -ATOM 582 H2 TIP3W3303 13.757 22.177 20.579 1.00 0.00 WT1 H -ATOM 583 OH2 TIP3W3304 13.163 20.489 20.636 1.00 0.00 WT1 O -ATOM 584 H1 TIP3W3304 12.450 20.171 20.104 1.00 0.00 WT1 H -ATOM 585 H2 TIP3W3304 13.220 19.875 21.393 1.00 0.00 WT1 H -ATOM 586 OH2 TIP3W3447 11.316 2.273 7.956 1.00 0.00 WT1 O -ATOM 587 H1 TIP3W3447 11.391 1.358 8.151 1.00 0.00 WT1 H -ATOM 588 H2 TIP3W3447 10.423 2.479 8.181 1.00 0.00 WT1 H -ATOM 589 OH2 TIP3W3545 10.407 6.649 8.888 1.00 0.00 WT1 O -ATOM 590 H1 TIP3W3545 9.810 7.215 9.386 1.00 0.00 WT1 H -ATOM 591 H2 TIP3W3545 11.077 6.417 9.547 1.00 0.00 WT1 H -ATOM 592 OH2 TIP3W3596 7.574 19.420 4.717 1.00 0.00 WT1 O -ATOM 593 H1 TIP3W3596 7.704 19.335 3.679 1.00 0.00 WT1 H -ATOM 594 H2 TIP3W3596 7.970 20.255 4.957 1.00 0.00 WT1 H -ATOM 595 OH2 TIP3W3650 12.254 19.676 2.229 1.00 0.00 WT1 O -ATOM 596 H1 TIP3W3650 12.678 20.538 2.358 1.00 0.00 WT1 H -ATOM 597 H2 TIP3W3650 12.115 19.535 1.250 1.00 0.00 WT1 H -ATOM 598 OH2 TIP3W3660 14.036 7.730 6.644 1.00 0.00 WT1 O -ATOM 599 H1 TIP3W3660 14.358 7.138 7.346 1.00 0.00 WT1 H -ATOM 600 H2 TIP3W3660 13.886 8.589 7.123 1.00 0.00 WT1 H -ATOM 601 OH2 TIP3W3977 8.900 7.310 11.290 1.00 0.00 WT1 O -ATOM 602 H1 TIP3W3977 8.739 6.706 12.078 1.00 0.00 WT1 H -ATOM 603 H2 TIP3W3977 9.555 8.003 11.531 1.00 0.00 WT1 H -ATOM 604 OH2 TIP3W4012 9.495 14.416 1.979 1.00 0.00 WT1 O -ATOM 605 H1 TIP3W4012 10.354 14.203 1.548 1.00 0.00 WT1 H -ATOM 606 H2 TIP3W4012 9.165 13.566 2.099 1.00 0.00 WT1 H -ATOM 607 OH2 TIP3W4036 13.605 5.353 19.280 1.00 0.00 WT1 O -ATOM 608 H1 TIP3W4036 13.658 4.527 18.812 1.00 0.00 WT1 H -ATOM 609 H2 TIP3W4036 12.688 5.367 19.516 1.00 0.00 WT1 H -ATOM 610 OH2 TIP3W4074 7.334 17.973 7.090 1.00 0.00 WT1 O -ATOM 611 H1 TIP3W4074 7.571 18.390 6.200 1.00 0.00 WT1 H -ATOM 612 H2 TIP3W4074 6.533 17.444 6.885 1.00 0.00 WT1 H -ATOM 613 OH2 TIP3W4077 13.912 11.040 17.383 1.00 0.00 WT1 O -ATOM 614 H1 TIP3W4077 13.913 10.932 16.423 1.00 0.00 WT1 H -ATOM 615 H2 TIP3W4077 13.612 11.935 17.518 1.00 0.00 WT1 H -ATOM 616 OH2 TIP3W4501 14.682 11.334 14.388 1.00 0.00 WT1 O -ATOM 617 H1 TIP3W4501 15.236 11.941 13.876 1.00 0.00 WT1 H -ATOM 618 H2 TIP3W4501 14.266 10.683 13.763 1.00 0.00 WT1 H -ATOM 619 OH2 TIP3W4515 12.414 9.004 13.909 1.00 0.00 WT1 O -ATOM 620 H1 TIP3W4515 11.523 8.931 14.184 1.00 0.00 WT1 H -ATOM 621 H2 TIP3W4515 12.375 9.766 13.286 1.00 0.00 WT1 H -ATOM 622 OH2 TIP3W4809 15.898 3.293 1.648 1.00 0.00 WT1 O -ATOM 623 H1 TIP3W4809 15.837 3.977 2.359 1.00 0.00 WT1 H -ATOM 624 H2 TIP3W4809 15.065 2.796 1.789 1.00 0.00 WT1 H -ATOM 625 OH2 TIP3W6240 3.080 0.949 11.788 1.00 0.00 WT1 O -ATOM 626 H1 TIP3W6240 3.690 0.500 11.172 1.00 0.00 WT1 H -ATOM 627 H2 TIP3W6240 2.196 0.556 11.641 1.00 0.00 WT1 H -ATOM 628 OH2 TIP3W6671 0.897 12.813 20.940 1.00 0.00 WT1 O -ATOM 629 H1 TIP3W6671 1.234 13.577 21.489 1.00 0.00 WT1 H -ATOM 630 H2 TIP3W6671 1.110 12.083 21.442 1.00 0.00 WT1 H -ATOM 631 OH2 TIP3W7222 6.255 9.802 0.364 1.00 0.00 WT1 O -ATOM 632 H1 TIP3W7222 6.954 9.121 0.671 1.00 0.00 WT1 H -ATOM 633 H2 TIP3W7222 5.459 9.264 0.196 1.00 0.00 WT1 H -ATOM 634 OH2 TIP3W7479 6.140 3.669 3.704 1.00 0.00 WT1 O -ATOM 635 H1 TIP3W7479 6.732 3.837 2.949 1.00 0.00 WT1 H -ATOM 636 H2 TIP3W7479 6.807 3.408 4.378 1.00 0.00 WT1 H -ATOM 637 OH2 TIP3W7510 5.150 11.685 11.994 1.00 0.00 WT1 O -ATOM 638 H1 TIP3W7510 5.312 12.641 12.020 1.00 0.00 WT1 H -ATOM 639 H2 TIP3W7510 5.614 11.405 12.778 1.00 0.00 WT1 H -ATOM 640 OH2 TIP3W7563 5.196 19.304 15.315 1.00 0.00 WT1 O -ATOM 641 H1 TIP3W7563 5.227 20.213 14.942 1.00 0.00 WT1 H -ATOM 642 H2 TIP3W7563 5.252 18.720 14.569 1.00 0.00 WT1 H -ATOM 643 OH2 TIP3W7630 2.179 13.464 7.177 1.00 0.00 WT1 O -ATOM 644 H1 TIP3W7630 2.719 14.061 7.737 1.00 0.00 WT1 H -ATOM 645 H2 TIP3W7630 1.640 13.021 7.843 1.00 0.00 WT1 H -ATOM 646 OH2 TIP3W7631 1.926 21.439 17.027 1.00 0.00 WT1 O -ATOM 647 H1 TIP3W7631 2.672 21.817 16.545 1.00 0.00 WT1 H -ATOM 648 H2 TIP3W7631 2.398 20.912 17.662 1.00 0.00 WT1 H -ATOM 649 OH2 TIP3W7707 0.688 2.781 7.114 1.00 0.00 WT1 O -ATOM 650 H1 TIP3W7707 1.488 3.190 6.703 1.00 0.00 WT1 H -ATOM 651 H2 TIP3W7707 0.053 3.429 6.930 1.00 0.00 WT1 H -ATOM 652 OH2 TIP3W7985 0.449 7.366 9.140 1.00 0.00 WT1 O -ATOM 653 H1 TIP3W7985 0.202 6.479 9.095 1.00 0.00 WT1 H -ATOM 654 H2 TIP3W7985 0.796 7.563 8.256 1.00 0.00 WT1 H -ATOM 655 OH2 TIP3W8023 0.913 12.320 0.937 1.00 0.00 WT1 O -ATOM 656 H1 TIP3W8023 0.623 11.700 0.268 1.00 0.00 WT1 H -ATOM 657 H2 TIP3W8023 1.290 11.784 1.628 1.00 0.00 WT1 H -ATOM 658 OH2 TIP3W8029 7.889 16.997 14.360 1.00 0.00 WT1 O -ATOM 659 H1 TIP3W8029 7.935 17.181 13.358 1.00 0.00 WT1 H -ATOM 660 H2 TIP3W8029 8.602 17.562 14.734 1.00 0.00 WT1 H -ATOM 661 OH2 TIP3W8046 3.230 22.882 11.736 1.00 0.00 WT1 O -ATOM 662 H1 TIP3W8046 3.601 21.950 11.670 1.00 0.00 WT1 H -ATOM 663 H2 TIP3W8046 2.861 22.992 10.853 1.00 0.00 WT1 H -ATOM 664 OH2 TIP3W8064 4.620 22.335 7.130 1.00 0.00 WT1 O -ATOM 665 H1 TIP3W8064 3.754 22.591 7.590 1.00 0.00 WT1 H -ATOM 666 H2 TIP3W8064 5.178 22.349 7.907 1.00 0.00 WT1 H -ATOM 667 OH2 TIP3W8068 1.124 22.962 13.514 1.00 0.00 WT1 O -ATOM 668 H1 TIP3W8068 1.837 22.901 12.860 1.00 0.00 WT1 H -ATOM 669 H2 TIP3W8068 0.685 23.799 13.310 1.00 0.00 WT1 H -ATOM 670 OH2 TIP3W8364 8.561 10.924 16.881 1.00 0.00 WT1 O -ATOM 671 H1 TIP3W8364 7.916 11.188 16.202 1.00 0.00 WT1 H -ATOM 672 H2 TIP3W8364 8.309 10.008 17.123 1.00 0.00 WT1 H -ATOM 673 OH2 TIP3W8403 4.751 19.009 2.814 1.00 0.00 WT1 O -ATOM 674 H1 TIP3W8403 4.754 18.978 3.760 1.00 0.00 WT1 H -ATOM 675 H2 TIP3W8403 5.300 18.306 2.612 1.00 0.00 WT1 H -ATOM 676 OH2 TIP3W8411 3.406 0.117 14.493 1.00 0.00 WT1 O -ATOM 677 H1 TIP3W8411 3.348 0.244 13.546 1.00 0.00 WT1 H -ATOM 678 H2 TIP3W8411 4.378 0.190 14.724 1.00 0.00 WT1 H -ATOM 679 OH2 TIP3W8425 2.278 3.922 1.200 1.00 0.00 WT1 O -ATOM 680 H1 TIP3W8425 2.701 3.392 0.560 1.00 0.00 WT1 H -ATOM 681 H2 TIP3W8425 1.556 3.406 1.415 1.00 0.00 WT1 H -ATOM 682 OH2 TIP3W8441 6.246 21.216 13.564 1.00 0.00 WT1 O -ATOM 683 H1 TIP3W8441 7.127 21.533 13.794 1.00 0.00 WT1 H -ATOM 684 H2 TIP3W8441 5.802 22.075 13.455 1.00 0.00 WT1 H -ATOM 685 OH2 TIP3W8466 5.348 15.459 5.988 1.00 0.00 WT1 O -ATOM 686 H1 TIP3W8466 4.942 16.211 6.465 1.00 0.00 WT1 H -ATOM 687 H2 TIP3W8466 4.964 14.679 6.422 1.00 0.00 WT1 H -ATOM 688 OH2 TIP3W8468 1.312 13.577 13.829 1.00 0.00 WT1 O -ATOM 689 H1 TIP3W8468 1.594 13.350 12.963 1.00 0.00 WT1 H -ATOM 690 H2 TIP3W8468 0.905 14.443 13.634 1.00 0.00 WT1 H -ATOM 691 OH2 TIP3W8491 10.395 21.375 22.397 1.00 0.00 WT1 O -ATOM 692 H1 TIP3W8491 10.900 20.680 22.794 1.00 0.00 WT1 H -ATOM 693 H2 TIP3W8491 10.682 22.154 22.828 1.00 0.00 WT1 H -ATOM 694 OH2 TIP3W8528 6.013 16.085 3.326 1.00 0.00 WT1 O -ATOM 695 H1 TIP3W8528 6.016 16.035 4.292 1.00 0.00 WT1 H -ATOM 696 H2 TIP3W8528 5.249 15.516 3.046 1.00 0.00 WT1 H -ATOM 697 OH2 TIP3W8534 2.184 22.110 9.500 1.00 0.00 WT1 O -ATOM 698 H1 TIP3W8534 1.913 21.297 9.998 1.00 0.00 WT1 H -ATOM 699 H2 TIP3W8534 1.389 22.233 8.964 1.00 0.00 WT1 H -ATOM 700 OH2 TIP3W8536 3.207 13.979 17.772 1.00 0.00 WT1 O -ATOM 701 H1 TIP3W8536 3.947 14.082 18.373 1.00 0.00 WT1 H -ATOM 702 H2 TIP3W8536 2.585 14.685 17.921 1.00 0.00 WT1 H -ATOM 703 OH2 TIP3W8548 13.639 16.098 5.269 1.00 0.00 WT1 O -ATOM 704 H1 TIP3W8548 14.099 15.394 4.872 1.00 0.00 WT1 H -ATOM 705 H2 TIP3W8548 12.755 15.724 5.343 1.00 0.00 WT1 H -ATOM 706 OH2 TIP3W8556 1.981 16.635 18.663 1.00 0.00 WT1 O -ATOM 707 H1 TIP3W8556 1.921 17.181 19.529 1.00 0.00 WT1 H -ATOM 708 H2 TIP3W8556 2.656 17.117 18.156 1.00 0.00 WT1 H -ATOM 709 OH2 TIP3W8760 13.457 20.491 6.545 1.00 0.00 WT1 O -ATOM 710 H1 TIP3W8760 13.544 19.713 6.959 1.00 0.00 WT1 H -ATOM 711 H2 TIP3W8760 13.199 20.170 5.601 1.00 0.00 WT1 H -ATOM 712 OH2 TIP3W8780 3.438 8.099 0.316 1.00 0.00 WT1 O -ATOM 713 H1 TIP3W8780 2.547 7.847 0.577 1.00 0.00 WT1 H -ATOM 714 H2 TIP3W8780 3.889 7.775 1.093 1.00 0.00 WT1 H -ATOM 715 OH2 TIP3W8801 9.016 15.690 9.485 1.00 0.00 WT1 O -ATOM 716 H1 TIP3W8801 9.158 14.769 9.701 1.00 0.00 WT1 H -ATOM 717 H2 TIP3W8801 8.537 15.554 8.652 1.00 0.00 WT1 H -ATOM 718 OH2 TIP3W8822 1.562 6.536 12.239 1.00 0.00 WT1 O -ATOM 719 H1 TIP3W8822 0.960 7.250 12.049 1.00 0.00 WT1 H -ATOM 720 H2 TIP3W8822 1.197 5.827 11.553 1.00 0.00 WT1 H -ATOM 721 OH2 TIP3W8829 1.314 9.385 7.173 1.00 0.00 WT1 O -ATOM 722 H1 TIP3W8829 1.333 8.706 6.444 1.00 0.00 WT1 H -ATOM 723 H2 TIP3W8829 2.056 9.953 6.980 1.00 0.00 WT1 H -ATOM 724 OH2 TIP3W8843 7.572 0.420 3.478 1.00 0.00 WT1 O -ATOM 725 H1 TIP3W8843 7.636 0.339 2.503 1.00 0.00 WT1 H -ATOM 726 H2 TIP3W8843 6.628 0.234 3.530 1.00 0.00 WT1 H -ATOM 727 OH2 TIP3W8845 1.133 7.080 5.078 1.00 0.00 WT1 O -ATOM 728 H1 TIP3W8845 1.201 7.102 4.137 1.00 0.00 WT1 H -ATOM 729 H2 TIP3W8845 0.358 6.549 5.302 1.00 0.00 WT1 H -ATOM 730 OH2 TIP3W8865 11.515 22.342 4.827 1.00 0.00 WT1 O -ATOM 731 H1 TIP3W8865 10.875 21.911 4.185 1.00 0.00 WT1 H -ATOM 732 H2 TIP3W8865 11.205 21.919 5.694 1.00 0.00 WT1 H -ATOM 733 OH2 TIP3W8869 5.279 5.755 11.457 1.00 0.00 WT1 O -ATOM 734 H1 TIP3W8869 4.504 5.333 10.967 1.00 0.00 WT1 H -ATOM 735 H2 TIP3W8869 5.564 4.986 12.019 1.00 0.00 WT1 H -ATOM 736 OH2 TIP3W8887 8.890 21.041 16.070 1.00 0.00 WT1 O -ATOM 737 H1 TIP3W8887 8.698 21.572 15.300 1.00 0.00 WT1 H -ATOM 738 H2 TIP3W8887 9.800 21.340 16.244 1.00 0.00 WT1 H -ATOM 739 OH2 TIP3W8895 6.000 11.283 22.324 1.00 0.00 WT1 O -ATOM 740 H1 TIP3W8895 5.866 12.057 22.939 1.00 0.00 WT1 H -ATOM 741 H2 TIP3W8895 5.863 11.634 21.452 1.00 0.00 WT1 H -ATOM 742 OH2 TIP3W8905 7.834 14.408 7.527 1.00 0.00 WT1 O -ATOM 743 H1 TIP3W8905 7.105 14.717 6.993 1.00 0.00 WT1 H -ATOM 744 H2 TIP3W8905 8.194 13.714 6.926 1.00 0.00 WT1 H -ATOM 745 OH2 TIP3W8931 5.667 11.812 19.542 1.00 0.00 WT1 O -ATOM 746 H1 TIP3W8931 5.647 12.743 19.497 1.00 0.00 WT1 H -ATOM 747 H2 TIP3W8931 5.889 11.629 18.618 1.00 0.00 WT1 H -ATOM 748 OH2 TIP3W8932 12.997 18.576 15.207 1.00 0.00 WT1 O -ATOM 749 H1 TIP3W8932 12.617 19.193 14.493 1.00 0.00 WT1 H -ATOM 750 H2 TIP3W8932 13.582 19.163 15.737 1.00 0.00 WT1 H -ATOM 751 OH2 TIP3W8935 0.675 11.574 10.952 1.00 0.00 WT1 O -ATOM 752 H1 TIP3W8935 1.597 11.546 10.574 1.00 0.00 WT1 H -ATOM 753 H2 TIP3W8935 0.265 12.150 10.339 1.00 0.00 WT1 H -ATOM 754 OH2 TIP3W8949 8.782 17.187 2.362 1.00 0.00 WT1 O -ATOM 755 H1 TIP3W8949 8.004 16.786 2.797 1.00 0.00 WT1 H -ATOM 756 H2 TIP3W8949 9.140 16.422 1.970 1.00 0.00 WT1 H -ATOM 757 OH2 TIP3W8956 2.113 6.516 21.893 1.00 0.00 WT1 O -ATOM 758 H1 TIP3W8956 2.170 5.576 22.160 1.00 0.00 WT1 H -ATOM 759 H2 TIP3W8956 2.446 6.949 22.707 1.00 0.00 WT1 H -ATOM 760 OH2 TIP3W8977 2.583 16.123 12.046 1.00 0.00 WT1 O -ATOM 761 H1 TIP3W8977 3.491 16.508 12.059 1.00 0.00 WT1 H -ATOM 762 H2 TIP3W8977 2.312 16.312 12.887 1.00 0.00 WT1 H -ATOM 763 OH2 TIP3W8988 2.246 20.883 4.995 1.00 0.00 WT1 O -ATOM 764 H1 TIP3W8988 1.611 20.097 4.885 1.00 0.00 WT1 H -ATOM 765 H2 TIP3W8988 3.079 20.473 5.195 1.00 0.00 WT1 H -ATOM 766 OH2 TIP3W9082 8.156 17.564 11.520 1.00 0.00 WT1 O -ATOM 767 H1 TIP3W9082 8.355 18.345 10.921 1.00 0.00 WT1 H -ATOM 768 H2 TIP3W9082 8.334 16.820 10.874 1.00 0.00 WT1 H -ATOM 769 OH2 TIP3W9096 2.915 14.197 3.393 1.00 0.00 WT1 O -ATOM 770 H1 TIP3W9096 2.155 14.414 3.916 1.00 0.00 WT1 H -ATOM 771 H2 TIP3W9096 2.719 13.333 3.011 1.00 0.00 WT1 H -ATOM 772 OH2 TIP3W9226 8.578 0.832 6.351 1.00 0.00 WT1 O -ATOM 773 H1 TIP3W9226 7.928 0.530 5.693 1.00 0.00 WT1 H -ATOM 774 H2 TIP3W9226 8.563 1.801 6.335 1.00 0.00 WT1 H -ATOM 775 OH2 TIP3W9241 7.287 10.172 13.815 1.00 0.00 WT1 O -ATOM 776 H1 TIP3W9241 6.631 9.473 14.077 1.00 0.00 WT1 H -ATOM 777 H2 TIP3W9241 8.119 9.669 13.852 1.00 0.00 WT1 H -ATOM 778 OH2 TIP3W9250 3.347 10.487 19.814 1.00 0.00 WT1 O -ATOM 779 H1 TIP3W9250 2.792 10.955 19.188 1.00 0.00 WT1 H -ATOM 780 H2 TIP3W9250 4.264 10.639 19.456 1.00 0.00 WT1 H -END diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt deleted file mode 100644 index 1f0f0f61b5..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt deleted file mode 100644 index 274d8aeb11..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt +++ /dev/null @@ -1,16 +0,0 @@ -import "spce.lt" - -wat = new SPCE [260] - - - - - - - -# Open up the PDB file to count the number of water molecules inside. (Or just -# divide the number of atoms by 3). Put that in between the brackets ("[260]") -# -# The command above does not set the positions of the atoms. -# So they will have to be loaded later from a PDB or an XYZ file. -# (For example, using "moltemplate.sh -pdb solvate.pdb system.lt") diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt deleted file mode 100644 index 4d8af42b5d..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt +++ /dev/null @@ -1,48 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeSPCE -minimize 1.0e-3 1.0e-5 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt deleted file mode 100644 index d039a5370f..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt +++ /dev/null @@ -1,61 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- -# Note: If you are reading the data file created by run.in.npt, -# then you should not need to minimize the system beforehand. -# fShakeSPCE was defined in system.in.settings. -# (It is incompatible with "minimize".) - -unfix fShakeSPCE -minimize 1.0e-5 1.0e-7 100000 400000 - -# Now read "system.in.settings" in order to redefine fShakeSPCE again: - -include system.in.settings - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt deleted file mode 100644 index 5f5fd61bd3..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README.txt +++ /dev/null @@ -1,25 +0,0 @@ -This example using the electron Force Field (eFF) was created by -Andres Jaramillo-Botero and distributed with LAMMPS in the -"examples/USERS/eff/CH4" subdirectory. -The files from that example were converted into moltemplate format using -"ltemplify.py" and then edited by hand (to rename the atom types, -and replace all of the "pair_coeff ..." commands with "pair_coeff * *") - - ---- Original README: --- -Methane, valence electron ionization and full molecule tests (spe, dynamics). -Note: electron mass set to 1 - - ------ -WARNING: Regarding the "run.in.ch4_ionized" file - As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command - located in "orig_files/in.ch4_ionized.dynamics" (as well as the - files "moltemplate_files/ch4_ionized.lt" and "system.in.settings", - which are both derived from it) causes LAMMPS to hang. - Running LAMMPS on Andres' original eFF example has the same behavior. - This appears to be an eFF/LAMMPS issue (not a moltemplate issue). - The "pair_style eff/cut 100" command works, so - try reducing the cutoff (or ask Andres Jaramillo-Botero for help). - Please let me know if you solve this issue (jewett.aij -at- g mail) - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh deleted file mode 100644 index 527ff19442..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh +++ /dev/null @@ -1,3 +0,0 @@ - -lmp_mpi -i run.in.ch4 - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh deleted file mode 100644 index 8433d10fa2..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh +++ /dev/null @@ -1,14 +0,0 @@ -cd moltemplate_files/ - - moltemplate.sh -atomstyle electron system_ch4.lt - - # This will generate 3 files: - # "system_ch4.data", "system_ch4.in.init", "system_ch4.in.settings" - - mv -f system_ch4.data system_ch4.in.init system_ch4.in.settings ../ - - # optional: delete temporary files - - rm -rf output_ttree - -cd ../ diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt deleted file mode 100644 index b5989e5a1b..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt +++ /dev/null @@ -1,45 +0,0 @@ - -CH4 { - - write_once("Data Masses") { - @atom:C 12.01070 - @atom:H 1.000794 - @atom:e 1.000000 - } - - # id type q spin eradius x y z - - write("Data Atoms") { - $atom:c @atom:C 6.0 0 0.0 0.0 0.0 0.0 - $atom:h1 @atom:H 1.0 0 0.0 1.0 1.0 1.0 - $atom:h2 @atom:H 1.0 0 0.0 -1.0 -1.0 1.0 - $atom:h3 @atom:H 1.0 0 0.0 1.0 -1.0 -1.0 - $atom:h4 @atom:H 1.0 0 0.0 -1.0 1.0 -1.0 - $atom:esr @atom:e 0.0 -1 0.5 0.0 0.0 0.0 - $atom:esR1 @atom:e 0.0 -1 1.0 1.0 1.0 1.0 - $atom:esR2 @atom:e 0.0 -1 1.0 -1.0 -1.0 1.0 - $atom:esR3 @atom:e 0.0 -1 1.0 1.0 -1.0 -1.0 - $atom:esR4 @atom:e 0.0 -1 1.0 -1.0 1.0 -1.0 - $atom:eSr @atom:e 0.0 1 0.5 0.0 0.0 0.0 - $atom:eSR1 @atom:e 0.0 1 1.0 1.0 1.0 1.0 - $atom:eSR2 @atom:e 0.0 1 1.0 -1.0 -1.0 1.0 - $atom:eSR2 @atom:e 0.0 1 1.0 1.0 -1.0 -1.0 - $atom:eSR3 @atom:e 0.0 1 1.0 -1.0 1.0 -1.0 - } - - # -- styles and force-field parameters -- - # (these can be overridden later) - - write_once("In Init") { - atom_style electron - units electron - pair_style eff/cut 100.0 - newton on - comm_modify vel yes - } - write_once("In Settings") { - pair_coeff * * - } - -} # end of "CH4" object definition - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt deleted file mode 100644 index 62865418e8..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4_ionized.lt +++ /dev/null @@ -1,55 +0,0 @@ -# WARNING: As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command -# located in "orig_files/in.ch4_ionized.dynamics" (as well as the -# files "moltemplate_files/ch4_ionized.lt" (this file) -# ...causes LAMMPS to hang. -# Running LAMMPS on Andres' original eFF example has the same behavior. -# This appears to be an eFF/LAMMPS issue, not a moltemplate issue. -# The "pair_style eff/cut 100" command works, so -# try reducing the cutoff (or ask Andres Jaramillo-Botero for help). -# Please let me know if you solve this issue (jewett.aij -at- g mail ) - - -CH4_ionized { - - write_once("Data Masses") { - @atom:C 12.01070 - @atom:H 1.000794 - @atom:e 1.000000 - } - - # id type q spin eradius x y z - - write("Data Atoms") { - $atom:c @atom:C 6.000000 0 0.0 0.000000 -0.000000 0.000000 - $atom:h1 @atom:H 1.000000 0 0.0 1.247211 1.247211 1.247211 - $atom:h2 @atom:H 1.000000 0 0.0 -1.247211 -1.247211 1.247211 - $atom:h3 @atom:H 1.000000 0 0.0 1.247211 -1.247211 -1.247211 - $atom:h4 @atom:H 1.000000 0 0.0 -1.247211 1.247211 -1.247211 - $atom:esr @atom:e 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000 - $atom:esR1 @atom:e 0.000000 -1 1.486181 0.979221 0.979221 0.979221 - $atom:esR2 @atom:e 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221 - $atom:esR3 @atom:e 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221 - $atom:esR4 @atom:e 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221 - $atom:eSr @atom:e 0.000000 1 0.329128 -0.000000 0.000000 0.000000 - $atom:eSR1 @atom:e 0.000000 1 1.486181 -0.979221 -0.979221 0.979221 - $atom:eSR2 @atom:e 0.000000 1 1.486181 0.979221 -0.979221 -0.979221 - $atom:eSR3 @atom:e 0.000000 1 1.486181 -0.979221 0.979221 -0.979221 - } - - # -- styles and force-field parameters -- - # (these can be overridden later) - - write_once("In Init") { - atom_style electron - units electron - pair_style eff/cut 5000.0 0 0 - newton on - comm_modify vel yes - } - - write_once("In Settings") { - pair_coeff * * - } - -} # end of "CH4_ionized" object definition - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in deleted file mode 100644 index 8ba9365a9b..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in +++ /dev/null @@ -1,42 +0,0 @@ - - -# ----------------- Init Section ----------------- - -include "system_ch4.in.init" - - -# ----------------- Atom Definition Section ----------------- - -read_data "system_ch4.data" - -# ----------------- Settings Section ----------------- - -include "system_ch4.in.settings" - - -# ----------------- Run Section ----------------- - -# The lines above define the system you want to simulate. -# What you do next is up to you. -# Typically a user would minimize and equilibrate -# the system using commands similar to the following: -# ---- examples ---- -# -# -- minimize -- -# minimize 1.0e-5 1.0e-7 1000 10000 -# (Note: Some fixes, for example "shake", interfere with the minimize command, -# You can use the "unfix" command to disable them before minimization.) -# -- declare time step for normal MD -- -# timestep 1.0 -# -- run at constant pressure (Nose-Hoover)-- -# fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -# -- ALTERNATELY, run at constant volume (Nose-Hoover) -- -# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -# -- ALTERNATELY, run at constant volume using Langevin dynamics. -- -# -- (This is good for sparse CG polymers in implicit solvent.) -- -# fix fxLAN all langevin 300.0 300.0 5000 48279 -# fix fxNVE all nve #(<--needed by fix langevin) -# -- Now, finally run the simulation -- -# run 50000 -# ---- (end of examples) ---- - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt deleted file mode 100644 index 3b0e6d7894..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt +++ /dev/null @@ -1,28 +0,0 @@ - -import "ch4.lt" # <-- defines "CH4" - - -# instantiate one or more copies of the "CH4" object: - -# Instantiate two copies of CH4: - -molecule1 = new CH4.move(-5.0,0,0) -molecule2 = new CH4.move(5.0,0,0) -# : : : - - -# alternate example: -# instantiate 2*2*2 = 8 copies, separated by 10.0 in each direction: -# molecules = new CH4 [2].move(0,0,10) [2].move(0,10,0) [2].move(10,0,0) -# molecules[*][*][*].move(-5,-5,-5) - - -# optional "Boundary" (goes in header of generated DATA file) -# (-200 200 by default) - -write_once("Data Boundary") { - -500.0 500.0 xlo xhi - -500.0 500.0 ylo yhi - -500.0 500.0 zlo zhi -} - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt deleted file mode 100644 index cd44be380e..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4_ionized.lt +++ /dev/null @@ -1,29 +0,0 @@ - -import "ch4.lt" # <-- defines "CH4" -import "ch4_ionized.lt" # <-- defines "CH4_ionized" - - -# instantiate one or more copies of the "CH4" object: - -# Instantiate two copies of CH4: - -molecule1 = new CH4_ionized.move(-5.0,0,0) -molecule2 = new CH4_ionized.move(5.0,0,0) -# : : : - - -# alternate example: -# instantiate 2*2*2 = 8 copies, separated by 10.0 in each direction: -# molecules = new CH4 [2].move(0,0,10) [2].move(0,10,0) [2].move(10,0,0) -# molecules[*][*][*].move(-5,-5,-5) - - -# optional "Boundary" (goes in header of generated DATA file) -# (-200 200 by default) - -write_once("Data Boundary") { - -500.0 500.0 xlo xhi - -500.0 500.0 ylo yhi - -500.0 500.0 zlo zhi -} - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README deleted file mode 100644 index 20714b24c0..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README +++ /dev/null @@ -1,2 +0,0 @@ -Methane, valence electron ionization and full molecule tests (spe, min, dynamics). -Note: electron mass set to 1 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4 b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4 deleted file mode 100644 index ebe29be4ed..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4 +++ /dev/null @@ -1,32 +0,0 @@ -Created by AJB - -15 atoms -3 atom types - --500.0 500.0 xlo xhi --500.0 500.0 ylo yhi --500.0 500.0 zlo zhi - -Masses - -1 12.01070 # C nuclei mass -2 1.000794 # H nuclei mass -3 1.000000 # electron mass - -Atoms -#id|type|q|spin|eradius|x|y|z| -1 1 6.0 0 0.0 0.0 0.0 0.0 -2 2 1.0 0 0.0 1.0 1.0 1.0 -3 2 1.0 0 0.0 -1.0 -1.0 1.0 -4 2 1.0 0 0.0 1.0 -1.0 -1.0 -5 2 1.0 0 0.0 -1.0 1.0 -1.0 -6 3 0.0 -1 0.5 0.0 0.0 0.0 -7 3 0.0 -1 1.0 1.0 1.0 1.0 -8 3 0.0 -1 1.0 -1.0 -1.0 1.0 -9 3 0.0 -1 1.0 1.0 -1.0 -1.0 -10 3 0.0 -1 1.0 -1.0 1.0 -1.0 -11 3 0.0 1 0.5 0.0 0.0 0.0 -12 3 0.0 1 1.0 1.0 1.0 1.0 -13 3 0.0 1 1.0 -1.0 -1.0 1.0 -14 3 0.0 1 1.0 1.0 -1.0 -1.0 -15 3 0.0 1 1.0 -1.0 1.0 -1.0 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized deleted file mode 100644 index 8c21a281a1..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized +++ /dev/null @@ -1,31 +0,0 @@ -Created by AJB - -14 atoms -3 atom types - --5000.0 5000.0 xlo xhi --5000.0 5000.0 ylo yhi --5000.0 5000.0 zlo zhi - -Masses - -1 12.01070 # C nuclei mass -2 1.000794 # H nuclei mass -3 1.000000 # electron mass - -Atoms - -1 1 6.000000 0 0.0 0.000000 -0.000000 0.000000 -2 2 1.000000 0 0.0 1.247211 1.247211 1.247211 -3 2 1.000000 0 0.0 -1.247211 -1.247211 1.247211 -4 2 1.000000 0 0.0 1.247211 -1.247211 -1.247211 -5 2 1.000000 0 0.0 -1.247211 1.247211 -1.247211 -6 3 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000 -7 3 0.000000 -1 1.486181 0.979221 0.979221 0.979221 -8 3 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221 -9 3 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221 -10 3 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221 -11 3 0.000000 1 0.329128 -0.000000 0.000000 0.000000 -12 3 0.000000 1 1.486181 -0.979221 -0.979221 0.979221 -13 3 0.000000 1 1.486181 0.979221 -0.979221 -0.979221 -14 3 0.000000 1 1.486181 -0.979221 0.979221 -0.979221 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics deleted file mode 100644 index 2536fa8f48..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics +++ /dev/null @@ -1,41 +0,0 @@ -variable sname index ch4 -log ${sname}.nve.log - -units electron -newton on -boundary f f f - -atom_style electron - -read_data data.${sname} - -pair_style eff/cut 100.0 -pair_coeff * * - -comm_modify vel yes - -# Minimize -min_style cg -compute 1 all property/atom spin eradius -dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z -min_modify line quadratic dmax 0.1 -minimize 0 1.0e-6 1000 10000 - -# Dynamics - -compute effTemp all temp/eff - -thermo 1000 -thermo_style custom step pe temp press -thermo_modify temp effTemp - -velocity all create 300.0 4928459 dist gaussian rot yes mom yes - -timestep 0.005 -fix 1 all nve/eff - -# the custom dump includes the radii -dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z -dump 3 all xyz 1000 ${sname}.nve.xyz - -run 100000 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min deleted file mode 100644 index 69b7c15bd4..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min +++ /dev/null @@ -1,32 +0,0 @@ -variable sname index ch4 -log ${sname}.nve.log - -units electron -newton on -boundary f f f - -atom_style electron - -read_data data.${sname} - -pair_style eff/cut 100.0 -pair_coeff * * - -comm_modify vel yes - -compute effTemp all temp/eff - -compute energies all pair eff/cut -variable eke equal c_energies[1] -variable epauli equal c_energies[2] -variable ecoul equal c_energies[3] -variable erres equal c_energies[4] - -thermo 1 -thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres - -min_style cg -compute 1 all property/atom spin eradius erforce -dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] -minimize 0 1e-6 2000 4000 - diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics deleted file mode 100644 index 14f214296f..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4_ionized.dynamics +++ /dev/null @@ -1,42 +0,0 @@ -variable sname index ch4_ionized -log ${sname}.nvt.log - -units electron -newton on -boundary f f f - -atom_style electron - -read_data data.${sname} - -pair_style eff/cut 5000.0 0 0 -pair_coeff * * - -comm_modify vel yes - -# minimize -min_style cg -min_modify line quadratic -minimize 0 1.0e-6 10000 100000 - -# dynamics -compute effTemp all temp/eff - -thermo 100 -thermo_style custom step etotal pe ke temp press -thermo_modify temp effTemp - -# equilibrate -timestep 0.001 -fix 1 all nvt/eff temp 300.0 300.0 0.1 - -# the custom dump includes the radii -compute 1 all property/atom spin eradius -dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] -dump 2 all xyz 100 ${sname}.nvt.xyz - -run 1000000 - -fix 2 all nve/eff - -run 1000000 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4 b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4 deleted file mode 100644 index a822608768..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4 +++ /dev/null @@ -1,49 +0,0 @@ -# PREREQUISITES: -# system_ch4.data, system_ch4.in.init, system.in.settings -# Generate these files using: -# cd moltemplate_files/ -# moltemplate.sh -atomstyle electron system_ch4.lt - - -variable sname index ch4 -log ${sname}.nve.log - - -boundary f f f -include system_${sname}.in.init - - -read_data system_${sname}.data - - -include system_${sname}.in.settings - - - -# Minimize - -min_style cg -compute 1 all property/atom spin eradius -dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z -min_modify line quadratic dmax 0.1 -minimize 0 1.0e-6 1000 10000 - - -# Dynamics - -compute effTemp all temp/eff - -thermo 1000 -thermo_style custom step pe temp press -thermo_modify temp effTemp - -velocity all create 300.0 4928459 dist gaussian rot yes mom yes - -timestep 0.005 -fix 1 all nve/eff - -# the custom dump includes the radii -dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z -dump 3 all xyz 1000 ${sname}.nve.xyz - -run 100000 diff --git a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized b/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized deleted file mode 100644 index 73e93b1cd2..0000000000 --- a/tools/moltemplate/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized +++ /dev/null @@ -1,62 +0,0 @@ -# PREREQUISITES: -# system_ch4_ionized.data, system_ch4_ionized.in.init, system.in.settings -# Generate these files using: -# cd moltemplate_files/ -# moltemplate.sh -atomstyle electron system_ch4_ionized.lt - -# WARNING: As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command -# located in "orig_files/in.ch4_ionized.dynamics" (as well as the -# files "moltemplate_files/ch4_ionized.lt" and "system.in.settings", -# which are both derived from it) causes LAMMPS to hang. -# Running LAMMPS on Andres' original eFF example has the same behavior. -# This appears to be an eFF/LAMMPS issue, not a moltemplate issue. -# The "pair_style eff/cut 100" command works, so -# try reducing the cutoff (or ask Andres Jaramillo-Botero for help). -# Please let me know if you solve this issue (jewett.aij -at- g mail ) - - -variable sname index ch4 -log ${sname}.nve.log - - -boundary f f f -include system_${sname}.in.init - - -read_data system_${sname}.data - - -include system_${sname}.in.settings - - - -# Minimize - -min_style cg -min_modify line quadratic -minimize 0 1.0e-6 10000 100000 - - - -# Dynamics - -compute effTemp all temp/eff - -thermo 100 -thermo_style custom step etotal pe ke temp press -thermo_modify temp effTemp - -# Equilibrate -timestep 0.001 -fix 1 all nvt/eff temp 300.0 300.0 0.1 - -# the custom dump includes the radii -compute 1 all property/atom spin eradius -dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] -dump 2 all xyz 100 ${sname}.nvt.xyz - -run 1000000 - -fix 2 all nve/eff - -run 1000000 diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/README.txt deleted file mode 100644 index 5046c978da..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/README.txt +++ /dev/null @@ -1,59 +0,0 @@ -NOTE: This example requires the "Al99.eam.alloy" file. - (It was not included in this directory because if its large size.) - As of 2012-11, I was able to obtain it here: - http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - Copy it to the directory containing this README file. ------------------------------------------------------------------------- -3D fractal test - -Moltemplate is useful for building larger molecular structures from smaller -pieces. The purpose of this example is to show how to build large (many-level) -heirarchical objects (a Menger sponge) using moltemplate. - -A Menger sponge is a fractal composed of subunits that resemble a Rubik's-cubes -with a hollow interior: - - ___ - ###| - # #| - ###' - - | - \|/ - V - - _________ - / /| - ######### | - # ## ## # | - ######### | - ### ### | - # # # # | - ### ### | - ######### | - # ## ## #/ - ######### - -In this example, we will build a periodic lattice of Menger sponges. - -The smallest cube subunits consist of 4 atoms of Aluminum -(arranged in a cubic FCC unit-cell for bulk Aluminum). -This was an arbitrary choice. The resulting construct is not stable. - - --- To build the system --- - -Carry out the instructions in README_setup.sh, -to generate the LAMMPS DATA file and input scripts you need: -system.data, system.in.init, system.in.settings. -(The run.in script contains references to these files.) - - --- To run LAMMPS, try a command like: --- - -lmp_mpi -i run.in - - or (if you have mpi installed) - -mpirun -np 4 lmp_mpi -i run.in - -This will create an ordinary LAMMPS dump file you can visualize with VMD -traj.lammpstrj (See README_visualize.txt) diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh b/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh deleted file mode 100755 index ac42516942..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # We will also need the "Al99.eam.alloy" file: - #cp -f Al99.eam.alloy ../ - # This file was downloaded from: - # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt deleted file mode 100644 index 9cf2aa7157..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt +++ /dev/null @@ -1,85 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes it is useful to shift the location of the periodic boundary box - and its contents: - - pbc wrap -compound res -all -shiftcenterrel {0.5 0.5 0.5} - pbc box -shiftcenterrel {0.5 0.5 0.5} - - Distances are measured in units of box-length fractions, not Angstroms. - - (If you want to focus the box on a system of atoms which are all of type 1, - then you can also try this to center the box around it: - pbc wrap -sel type=1 -all -centersel type=2 -center com) - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg deleted file mode 100644 index bf07914dac..0000000000 Binary files a/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt deleted file mode 100644 index ce504acd7c..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt +++ /dev/null @@ -1,9 +0,0 @@ -This is not a simulation of a single menger sponge. -Instead it is a simulation of a periodic lattice of Menger sponges. -(See "../moltemplate_files/system.lt" for details.) -To demonstrate this, several of the images in this directory show the system -after it has been replicated (twice) in the x,y,z directions. Please note that -the system is actually 8 times smaller than it appears in these images. - -(Note: In VMD you can visualize the system this way by selecting the -"Graphics"->"Representations" menu option and clicking on the "Periodic" tab.) diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl1_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl1_LR.jpg deleted file mode 100644 index 11174969a3..0000000000 Binary files a/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl1_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl2_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl2_LR.jpg deleted file mode 100644 index 744c9af633..0000000000 Binary files a/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl2_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl3_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl3_LR.jpg deleted file mode 100644 index a72a1ea8d0..0000000000 Binary files a/tools/moltemplate/examples/misc_examples/menger_sponge/images/lvl3_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/menger_sponge_lattice_8cells_t=0_zoom1_LR2.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/menger_sponge_lattice_8cells_t=0_zoom1_LR2.jpg deleted file mode 100644 index 9020a3be0e..0000000000 Binary files a/tools/moltemplate/examples/misc_examples/menger_sponge/images/menger_sponge_lattice_8cells_t=0_zoom1_LR2.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/menger_sponge_lattice_8cells_t=7400_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/menger_sponge_lattice_8cells_t=7400_LR.jpg deleted file mode 100644 index 0036c903a2..0000000000 Binary files a/tools/moltemplate/examples/misc_examples/menger_sponge/images/menger_sponge_lattice_8cells_t=7400_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/README.txt deleted file mode 100644 index ce94a83d45..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/README.txt +++ /dev/null @@ -1,28 +0,0 @@ -A Menger cube is a fractal composed of subunits that resemble -a Rubik's-cubes with a hollow interior: - _________ - / /| - ######### | - # ## ## # | - ######### | - ### ### | - # # # # | - ### ### | - ######### | - # ## ## #/ - ######### - -There are several ways to build them in moltemplate: -1) You can define each cube as a 3x3x3 array of smaller cubes, and then delete - the 7 interior cubes using the "delete" command. (Each smaller cube is a - similar structure containing an array of 3x3x3 even smaller cubes...) -2) You can define each cube as a list of 20 smaller cubes corresponding to the - cubes that would have remained after deleting the 7 interior cubes. - -Method 1 is a little bit simpler, but method 2 is much more efficient because -it never has to create sub-cubes which will be deleted later. - -This example uses method 1. - -If you are running out of memory, or if moltemplate is taking too long use -method2. It is located in the "memory_efficient_but_ugly_version/" subdirectory. diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt deleted file mode 100644 index 3054a45e01..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt +++ /dev/null @@ -1,64 +0,0 @@ -# "AlCell" defines the 4-atom FCC unit cell -# of Aluminum (with a 4.05 angstrom spacing) - -AlCell { - - # AtomID MolID(IGNORE!) AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt deleted file mode 100644 index 0d4f00eddb..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt +++ /dev/null @@ -1,29 +0,0 @@ -A Menger cube is a fractal composed of subunits that resemble -a Rubik's-cubes with a hollow interior: - _________ - / /| - ######### | - # ## ## # | - ######### | - ### ### | - # # # # | - ### ### | - ######### | - # ## ## #/ - ######### - -There are several ways to build them in moltemplate: -1) You can define each cube as a 3x3x3 array of smaller cubes, and then delete - the 7 interior cubes using the "delete" command. (Each smaller cube is a - similar structure containing an array of 3x3x3 even smaller cubes...) -2) You can define each cube as a list of 20 smaller cubes corresponding to the - cubes that would have remained after deleting the 7 interior cubes. - -Method 1 is a little bit simpler, but method 2 is much more efficient because -it never has to create sub-cubes which will be deleted later. - -This example uses method 2. - - - - diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt deleted file mode 100644 index 3054a45e01..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt +++ /dev/null @@ -1,64 +0,0 @@ -# "AlCell" defines the 4-atom FCC unit cell -# of Aluminum (with a 4.05 angstrom spacing) - -AlCell { - - # AtomID MolID(IGNORE!) AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt deleted file mode 100644 index 797d899a63..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt +++ /dev/null @@ -1,60 +0,0 @@ -import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell - - - - -MengerCubeLvl1 { - # Again, a Menger-cube is constructed of 20 smaller cube-shaped objects. - # Here, the small cube-shaped objects are "AlCells" (defined in "al_cell.lt"). - # I could list out the positions of all 20 AlCells, (and this would be clearer - # for the reader). However instead I built it from a combination of - # two-dimensional and three-dimensional arrays of AlCells (explained below). - - # The next command creates 12 AlCells (2x2x3) at: - # (0.0, 0.0, 0.0), (0.0, 0.0, 4.05), (0.0, 0.0, 8.1) - # (0.0, 8.1, 0.0), (0.0, 8.1, 4.05), (0.0, 8.1, 8.1) - # (8.1, 8.1, 0.0), (8.1, 8.1, 4.05), (8.1, 8.1, 8.1) - - cells_z = new AlCell [2].move(8.10, 0.00, 0.00) - [2].move(0.00, 8.10, 0.00) - [3].move(0.00, 0.00, 4.05) - - # The next command creates 4 AlCells at: (0, 4.05, 0.0), (8.1, 4.05, 0.0), - # (0, 4.05, 8.1), (8.1, 4.05, 8.1) - - cells_xz= new AlCell.move(0.00, 4.05, 0.00) [2].move(8.10, 0.0, 0.0 ) - [2].move(0.0, 0.0, 8.10) - - # The next command creates 4 AlCells at: (4.05, 0, 0.0), (4.05, 8.1, 0.0), - # (4.05, 0, 8.1), (4.05, 8.1, 8.1) - - cells_yz = new AlCell.move(4.05, 0.00, 0.00) [2].move(0.0, 8.10, 0.0 ) - [2].move(0.0, 0.0, 8.10) -} - - - -MengerCubeLvl2 { - # Identical arrangement to MengerCube1 (with 3x larger length scales) - cells_z = new MengerCubeLvl1 [2].move(24.3, 0.00, 0.00) - [2].move(0.00, 24.3, 0.00) - [3].move(0.00, 0.00, 12.15) - cells_xz = new MengerCubeLvl1.move(0.0,12.15,0.0) [2].move(24.3, 0.0, 0.0 ) - [2].move(0.0, 0.0, 24.3) - cells_yz = new MengerCubeLvl1.move(12.15,0.0,0.0) [2].move(0.0, 24.3, 0.0 ) - [2].move(0.0, 0.0, 24.3) -} - - - -MengerCubeLvl3 { - # Identical arrangement to MengerCube2 (with 3x larger length scales) - cells_z = new MengerCubeLvl2 [2].move(72.9, 0.00, 0.00) - [2].move(0.00, 72.9, 0.00) - [3].move(0.00, 0.00, 36.45) - cells_xz = new MengerCubeLvl2.move(0.0,36.45,0.0) [2].move(72.9, 0.0, 0.0 ) - [2].move(0.0, 0.0, 72.9) - cells_yz = new MengerCubeLvl2.move(36.45,0.0,0.0) [2].move(0.0, 72.9, 0.0 ) - [2].move(0.0, 0.0, 72.9) -} - diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt deleted file mode 100644 index 51313b9d7c..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt +++ /dev/null @@ -1,33 +0,0 @@ -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 218.7 xlo xhi - 0.0 218.7 ylo yhi - 0.0 218.7 zlo zhi -} - -import "menger_cubes.lt" - -cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000) -cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000) -cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000) -cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35) - - - - - - - - - - - - - - -################################################################ -# The next command is not necessary. Commenting out: -# -# create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # (Molecule ID numbers are not necessary.) diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt deleted file mode 100644 index afafd46e9f..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt +++ /dev/null @@ -1,34 +0,0 @@ -import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell - -# This approach uses the "delete" command. -# It works and it is elegant, but because the majority of atoms will be -# deleted, (and because memory is allocated for all atoms, including -# deleted atoms) this approach is not very memory efficient. - -MengerCubeLvl1 { - cells = new AlCell [3].move(0.00, 0.00, 4.05) - [3].move(0.00, 4.05, 0.00) - [3].move(4.05, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - -MengerCubeLvl2 { - cells = new MengerCubeLvl1 [3].move(0.00, 0.00, 12.15) - [3].move(0.00, 12.15, 0.00) - [3].move(12.15, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - -MengerCubeLvl3 { - cells = new MengerCubeLvl2 [3].move(0.00, 0.00, 36.45) - [3].move(0.00, 36.45, 0.00) - [3].move(36.45, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt deleted file mode 100644 index 75ae976b34..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt +++ /dev/null @@ -1,34 +0,0 @@ -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 218.7 xlo xhi - 0.0 218.7 ylo yhi - 0.0 218.7 zlo zhi -} - -import "menger_cubes.lt" - -cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000) -cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000) -cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000) -cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35) - - - - - - - - - - - - - - -################################################################ -# The next command is not necessary. Commenting out: -# -# create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # (Molecule ID numbers are not necessary.) -# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in b/tools/moltemplate/examples/misc_examples/menger_sponge/run.in deleted file mode 100644 index 6b9ad17e6e..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in +++ /dev/null @@ -1,38 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- -# -# Some of the run-settings below were stolen from: -# -# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - -# EQUILIBRATION -reset_timestep 0 -timestep 0.001 -velocity all create 300 12345 mom yes rot no -fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 - -# Output files -thermo 100 -thermo_style custom step ke pe press -dump dCoords all custom 100 traj.lammpstrj id type x y z ix iy iz - -run 20000 - -# Run for at least 10 picosecond (assuming 1 fs timestep) -run 10000 - - -###################################### -# SIMULATION DONE -print "All done" diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt deleted file mode 100644 index 3e126b04aa..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt +++ /dev/null @@ -1,23 +0,0 @@ - Description: - -This is a simulation of pyramid-shaped objects resting on an immobile surface -(resembling graphene). Each pyramid is built from spherical particles stacked -like cannon-balls (or fruit). Ordinarily, the stack does not move -because the particles at the ground layer are immobilized. However, -given an initial (small) perturbation the pyramids collapse in an avalanche. - -(In this example, the perturbation is due to shock because we (intentionally) - did not minimize the system before starting the simulation. This shock - causes an avalanche to begin approximately 5000 timesteps later.) - -The particles roll down the pyramid and bounce off the "ground". The bouncing -is due to a repulsive external force which is added artificially. -(See the "run.in" file.) The simulation looks weird without something -to bounce off of. So I added a graphene surface at the bottom as scenery. -(It does not exert any force on the atoms.) - -(Random comment: This could be a fun example to illustrate the Boltzmann - distribution. Because there is no damping, in a small region, I'm guessing - the particle heights should eventually approach the Boltzmann distribution - for some temperature consistent with the initial potential energy of the - system.) diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt deleted file mode 100644 index 8bb1bc89f6..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt +++ /dev/null @@ -1,28 +0,0 @@ - ------- A note on building the graphene sheet in VMD: ------ - -Probably you can ignore these instructions. -These instructions are not necessary for this example to run. - -This example contains several pyramid shaped objects resting on a surface -made of graphene. The instructions in this file explain how to build the -graphene (representing the "ground") using VMD instead of with moltemplate. - Why do this? -VMD can create graphene sheets with bonds connecting neighboring carbon atoms, -(which looks more pretty). However, as of 2013-4-29, moltemplate currently -can not generate these bonds. It does not matter physically in this case, -because the graphene sheet used here does not move. It is only used as -scenery, to graphically represent the ground surface. - -Select "Extensions"->"Modeling"->"Carbon Nanotube Builder" - Build a graphene sheet of size 39.8 x 39.8 (units: nm) - 400.3358398 399.876008 - (try to use a size compatible with the periodic boundaries) -Select "Extensions"->"Tk Console", and type - display backgroundgradient on - -Note: If you want to do this, before you run moltemplate, you may want to delete - the sections of the "system.lt" file (located in "moltemplate_files") - which define the graphene wall. Instead create the graphene data file - in VMD. You will have to manually merge the data file for graphene - with the data file for the pyramids created by moltemplate, - (taking care to avoid overlapping atom-id numbers). diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh deleted file mode 100755 index cf22ee0fa1..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt deleted file mode 100644 index e2c77bafb5..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt +++ /dev/null @@ -1,76 +0,0 @@ - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - To shift the box by a fraction in the x direction (for example) - do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 } - pbc box -shiftcenterrel {-0.50 -0.52 0.0 } - - # Alternately if you have a solute whose atoms are all of type 1, - # then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=04800steps_LR.jpg b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=04800steps_LR.jpg deleted file mode 100644 index dc010258f0..0000000000 Binary files a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=04800steps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=12200steps_LR.jpg b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=12200steps_LR.jpg deleted file mode 100644 index 53dc98f3e8..0000000000 Binary files a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=12200steps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=33000steps_LR.jpg b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=33000steps_LR.jpg deleted file mode 100644 index ba07b25372..0000000000 Binary files a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/images/pyramids_vs_gravity_t=33000steps_LR.jpg and /dev/null differ diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh deleted file mode 100755 index 1f083af18e..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh +++ /dev/null @@ -1,15 +0,0 @@ -# This directory contains moltemplate files for the "Pyramids of Giza" example. -# (Note: the ground lattice work that appears in some images was not generated -# by moltemplate. Moltemplate can not currently create bonded periodic -# structures as of 2013-4-04. Those were generated by topotools.) -# -# To run moltemplate, use: - -moltemplate.sh system.lt - -# This will generate:system.data, system.in, system.in.init, system.in.settings -# -# The output_ttree/ directory will contain files like "Data Atoms", "Data Bonds" -# which contain the corresponding structures of the system.data file. -# (This might make it slightly easier to combine them with atom data and -# bond data generated by other programs, such as topotools, for example.) diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt deleted file mode 100644 index 3b3e21333f..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt +++ /dev/null @@ -1,61 +0,0 @@ -# This file contains a unit cell for building graphene and nanotubes -# -# -# The 4AtomRectCellXY "molecule" defined below is a reactangular unit cell -# for hexagonal tesselations in 2-dimensions. (See "graphene_unit_cell.jpg") -# Surfaces constructed with this unit cell can be flat or curved into tubes. -# The distance between nearest-neighbor carbon atoms (ie the length of a -# carbon-carbon bond) is equal to "d" which I set to 1.42 Angstroms. -# -# d = length of each hexagon's side = 1.42 Angstroms -# L = length of each hexagon = 2*d = 2.84 Angstroms -# W = width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms -# 2w = width of hexagon rows = 3*l = 4.26 Angstroms -# -# Consequently, the Lattice-cell vectors for singe-layer graphene are: -# (2.4595121467478, 0, 0) (aligned with X axis) -# (0, 4.26, 0) (aligned with Y axis) -# So, to build a sheet of graphite, you could use: -# sheet = new Graphene/4AtomRectCellXY [10].move(2.4595121467478, 0, 0) -# [10].move(0, 4.26, 0) - - - - -Graphene { - - 4AtomRectCellXY - { - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C11 $mol:... @atom:../C 0.0 0.61487803668695 0.71 0.0 - $atom:C21 $mol:... @atom:../C 0.0 1.84463411006085 1.42 0.0 - $atom:C12 $mol:... @atom:../C 0.0 0.61487803668695 3.55 0.0 - $atom:C22 $mol:... @atom:../C 0.0 1.84463411006085 2.84 0.0 - } - } - - # Now define properties of the Carbon graphene atom - - write_once("In Init") { - pair_style hybrid lj/cut 9.0 - } - - write_once("Data Masses") { - @atom:C 12.0 - } - - write_once("In Settings") { - # i j epsilon sigma - pair_coeff @atom:C @atom:C lj/cut 0.068443 3.407 - - # These Lennard-Jones parameters come from - # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, - # Chem Phys Lett, 348:187 (2001) - - # Define a group consisting of only carbon atoms in graphene molecules - group gGraphene type @atom:C - } - -} # Graphene - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt deleted file mode 100644 index 759f0f5d06..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt +++ /dev/null @@ -1,21 +0,0 @@ -import "graphene.lt" - -# -------------- graphene sheet ----------------- - -# Notes: -# Hexagonal lattice with: -# l = length of each hexagonal side = 1.42 Angstroms -# L = length of each hexagon = 2*l = 2.84 Angstroms -# W = width of each hexagon = 2*l*sqrt(3)/2 ~= 2.4595121467478 Angstroms -# 2w = width of hexagon rows = 3.0*l = 4.26 Angstroms - - -GrapheneWall { - - unitcells = new Graphene/4AtomRectCellXY [163].move(2.456, 0, 0) - [94].move(0, 4.254, 0) - - # (Note: I fudged the spacing slightly to make it line up better with the - # lattice spacing for graphene generated by VMD's graphene builder.) -} - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt deleted file mode 100644 index 84c2b6f6d1..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt +++ /dev/null @@ -1,283 +0,0 @@ -# Brick is a very simple molecule containing one "atom". -# "ImmobileBrick" and "GoldBrick" are identical to "Brick" but are -# given different atom types. (This makes it easier to put them in -# different groups and apply different LAMMPS "fixes" to them.) - -Brick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gMobile type @atom - # (Atoms of this type belong to the "gMobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style lj/cut 1.0 - } -} - - - -#We want to stack "Brick"s the same way a green-grocer sometimes stack apples: -#Place the apples at the base an square lattice of apples at the base. -#The apples in the next layer up are placed in between the 4 apples beneath them. -#Each new layer is smaller and placed above the previous layer at a height -#of sigma / sqrt(2), where "sigma" is the diameter of each spherical "Brick". -#We will artificially hold the apples at the base in place -#(to keep the entire stack from collapsing). -# -# The lines below were generated from the following python loop: -# -#from math import * -#N=50 -#s=1.0 -#for i in range(0,N): -# print(" layer"+str(i)+" = new Brick.move("+str(-(N-(i+1))*s*0.5)+","+ -# str(-(N-(i+1))*s*0.5)+","+str(i*s/sqrt(2))+") ["+str(N-i)+"].move("+ -# str(s)+",0,0) ["+str(N-i)+"].move(0,"+str(s)+",0)") - - -PyramidKhufu { - layer0 = new ImmobileBrick.move(-24.5,-24.5,0.0) [50].move(1.0,0,0) [50].move(0,1.0,0) - layer1 = new Brick.move(-24.0,-24.0,0.707106781187) [49].move(1.0,0,0) [49].move(0,1.0,0) - layer2 = new Brick.move(-23.5,-23.5,1.41421356237) [48].move(1.0,0,0) [48].move(0,1.0,0) - layer3 = new Brick.move(-23.0,-23.0,2.12132034356) [47].move(1.0,0,0) [47].move(0,1.0,0) - layer4 = new Brick.move(-22.5,-22.5,2.82842712475) [46].move(1.0,0,0) [46].move(0,1.0,0) - layer5 = new Brick.move(-22.0,-22.0,3.53553390593) [45].move(1.0,0,0) [45].move(0,1.0,0) - layer6 = new Brick.move(-21.5,-21.5,4.24264068712) [44].move(1.0,0,0) [44].move(0,1.0,0) - layer7 = new Brick.move(-21.0,-21.0,4.94974746831) [43].move(1.0,0,0) [43].move(0,1.0,0) - layer8 = new Brick.move(-20.5,-20.5,5.65685424949) [42].move(1.0,0,0) [42].move(0,1.0,0) - layer9 = new Brick.move(-20.0,-20.0,6.36396103068) [41].move(1.0,0,0) [41].move(0,1.0,0) - layer10 = new Brick.move(-19.5,-19.5,7.07106781187) [40].move(1.0,0,0) [40].move(0,1.0,0) - layer11 = new Brick.move(-19.0,-19.0,7.77817459305) [39].move(1.0,0,0) [39].move(0,1.0,0) - layer12 = new Brick.move(-18.5,-18.5,8.48528137424) [38].move(1.0,0,0) [38].move(0,1.0,0) - layer13 = new Brick.move(-18.0,-18.0,9.19238815543) [37].move(1.0,0,0) [37].move(0,1.0,0) - layer14 = new Brick.move(-17.5,-17.5,9.89949493661) [36].move(1.0,0,0) [36].move(0,1.0,0) - layer15 = new Brick.move(-17.0,-17.0,10.6066017178) [35].move(1.0,0,0) [35].move(0,1.0,0) - layer16 = new Brick.move(-16.5,-16.5,11.313708499) [34].move(1.0,0,0) [34].move(0,1.0,0) - layer17 = new Brick.move(-16.0,-16.0,12.0208152802) [33].move(1.0,0,0) [33].move(0,1.0,0) - layer18 = new Brick.move(-15.5,-15.5,12.7279220614) [32].move(1.0,0,0) [32].move(0,1.0,0) - layer19 = new Brick.move(-15.0,-15.0,13.4350288425) [31].move(1.0,0,0) [31].move(0,1.0,0) - layer20 = new Brick.move(-14.5,-14.5,14.1421356237) [30].move(1.0,0,0) [30].move(0,1.0,0) - layer21 = new Brick.move(-14.0,-14.0,14.8492424049) [29].move(1.0,0,0) [29].move(0,1.0,0) - layer22 = new Brick.move(-13.5,-13.5,15.5563491861) [28].move(1.0,0,0) [28].move(0,1.0,0) - layer23 = new Brick.move(-13.0,-13.0,16.2634559673) [27].move(1.0,0,0) [27].move(0,1.0,0) - layer24 = new Brick.move(-12.5,-12.5,16.9705627485) [26].move(1.0,0,0) [26].move(0,1.0,0) - layer25 = new Brick.move(-12.0,-12.0,17.6776695297) [25].move(1.0,0,0) [25].move(0,1.0,0) - layer26 = new Brick.move(-11.5,-11.5,18.3847763109) [24].move(1.0,0,0) [24].move(0,1.0,0) - layer27 = new Brick.move(-11.0,-11.0,19.091883092) [23].move(1.0,0,0) [23].move(0,1.0,0) - layer28 = new Brick.move(-10.5,-10.5,19.7989898732) [22].move(1.0,0,0) [22].move(0,1.0,0) - layer29 = new Brick.move(-10.0,-10.0,20.5060966544) [21].move(1.0,0,0) [21].move(0,1.0,0) - layer30 = new Brick.move(-9.5,-9.5,21.2132034356) [20].move(1.0,0,0) [20].move(0,1.0,0) - layer31 = new Brick.move(-9.0,-9.0,21.9203102168) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer32 = new Brick.move(-8.5,-8.5,22.627416998) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer33 = new Brick.move(-8.0,-8.0,23.3345237792) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer34 = new Brick.move(-7.5,-7.5,24.0416305603) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer35 = new Brick.move(-7.0,-7.0,24.7487373415) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer36 = new Brick.move(-6.5,-6.5,25.4558441227) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer37 = new Brick.move(-6.0,-6.0,26.1629509039) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer38 = new Brick.move(-5.5,-5.5,26.8700576851) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer39 = new Brick.move(-5.0,-5.0,27.5771644663) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer40 = new GoldBrick.move(-4.5,-4.5,28.2842712475) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer41 = new GoldBrick.move(-4.0,-4.0,28.9913780286) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer42 = new GoldBrick.move(-3.5,-3.5,29.6984848098) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer43 = new GoldBrick.move(-3.0,-3.0,30.405591591) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer44 = new GoldBrick.move(-2.5,-2.5,31.1126983722) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer45 = new GoldBrick.move(-2.0,-2.0,31.8198051534) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer46 = new GoldBrick.move(-1.5,-1.5,32.5269119346) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer47 = new GoldBrick.move(-1.0,-1.0,33.2340187158) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer48 = new GoldBrick.move(-0.5,-0.5,33.941125497) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer49 = new GoldBrick.move(0.0,0.0,34.6482322781) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - -PyramidKhafre { - layer0 = new ImmobileBrick.move(-23.5,-23.5,0.0) [48].move(1.0,0,0) [48].move(0,1.0,0) - layer1 = new Brick.move(-23.0,-23.0,0.707106781187) [47].move(1.0,0,0) [47].move(0,1.0,0) - layer2 = new Brick.move(-22.5,-22.5,1.41421356237) [46].move(1.0,0,0) [46].move(0,1.0,0) - layer3 = new Brick.move(-22.0,-22.0,2.12132034356) [45].move(1.0,0,0) [45].move(0,1.0,0) - layer4 = new Brick.move(-21.5,-21.5,2.82842712475) [44].move(1.0,0,0) [44].move(0,1.0,0) - layer5 = new Brick.move(-21.0,-21.0,3.53553390593) [43].move(1.0,0,0) [43].move(0,1.0,0) - layer6 = new Brick.move(-20.5,-20.5,4.24264068712) [42].move(1.0,0,0) [42].move(0,1.0,0) - layer7 = new Brick.move(-20.0,-20.0,4.94974746831) [41].move(1.0,0,0) [41].move(0,1.0,0) - layer8 = new Brick.move(-19.5,-19.5,5.65685424949) [40].move(1.0,0,0) [40].move(0,1.0,0) - layer9 = new Brick.move(-19.0,-19.0,6.36396103068) [39].move(1.0,0,0) [39].move(0,1.0,0) - layer10 = new Brick.move(-18.5,-18.5,7.07106781187) [38].move(1.0,0,0) [38].move(0,1.0,0) - layer11 = new Brick.move(-18.0,-18.0,7.77817459305) [37].move(1.0,0,0) [37].move(0,1.0,0) - layer12 = new Brick.move(-17.5,-17.5,8.48528137424) [36].move(1.0,0,0) [36].move(0,1.0,0) - layer13 = new Brick.move(-17.0,-17.0,9.19238815543) [35].move(1.0,0,0) [35].move(0,1.0,0) - layer14 = new Brick.move(-16.5,-16.5,9.89949493661) [34].move(1.0,0,0) [34].move(0,1.0,0) - layer15 = new Brick.move(-16.0,-16.0,10.6066017178) [33].move(1.0,0,0) [33].move(0,1.0,0) - layer16 = new Brick.move(-15.5,-15.5,11.313708499) [32].move(1.0,0,0) [32].move(0,1.0,0) - layer17 = new Brick.move(-15.0,-15.0,12.0208152802) [31].move(1.0,0,0) [31].move(0,1.0,0) - layer18 = new Brick.move(-14.5,-14.5,12.7279220614) [30].move(1.0,0,0) [30].move(0,1.0,0) - layer19 = new Brick.move(-14.0,-14.0,13.4350288425) [29].move(1.0,0,0) [29].move(0,1.0,0) - layer20 = new Brick.move(-13.5,-13.5,14.1421356237) [28].move(1.0,0,0) [28].move(0,1.0,0) - layer21 = new Brick.move(-13.0,-13.0,14.8492424049) [27].move(1.0,0,0) [27].move(0,1.0,0) - layer22 = new Brick.move(-12.5,-12.5,15.5563491861) [26].move(1.0,0,0) [26].move(0,1.0,0) - layer23 = new Brick.move(-12.0,-12.0,16.2634559673) [25].move(1.0,0,0) [25].move(0,1.0,0) - layer24 = new Brick.move(-11.5,-11.5,16.9705627485) [24].move(1.0,0,0) [24].move(0,1.0,0) - layer25 = new Brick.move(-11.0,-11.0,17.6776695297) [23].move(1.0,0,0) [23].move(0,1.0,0) - layer26 = new Brick.move(-10.5,-10.5,18.3847763109) [22].move(1.0,0,0) [22].move(0,1.0,0) - layer27 = new Brick.move(-10.0,-10.0,19.091883092) [21].move(1.0,0,0) [21].move(0,1.0,0) - layer28 = new Brick.move(-9.5,-9.5,19.7989898732) [20].move(1.0,0,0) [20].move(0,1.0,0) - layer29 = new Brick.move(-9.0,-9.0,20.5060966544) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer30 = new Brick.move(-8.5,-8.5,21.2132034356) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer31 = new Brick.move(-8.0,-8.0,21.9203102168) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer32 = new Brick.move(-7.5,-7.5,22.627416998) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer33 = new Brick.move(-7.0,-7.0,23.3345237792) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer34 = new Brick.move(-6.5,-6.5,24.0416305603) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer35 = new GoldBrick.move(-6.0,-6.0,24.7487373415) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer36 = new GoldBrick.move(-5.5,-5.5,25.4558441227) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer37 = new GoldBrick.move(-5.0,-5.0,26.1629509039) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer38 = new GoldBrick.move(-4.5,-4.5,26.8700576851) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer39 = new GoldBrick.move(-4.0,-4.0,27.5771644663) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer40 = new GoldBrick.move(-3.5,-3.5,28.2842712475) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer41 = new GoldBrick.move(-3.0,-3.0,28.9913780286) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer42 = new GoldBrick.move(-2.5,-2.5,29.6984848098) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer43 = new GoldBrick.move(-2.0,-2.0,30.405591591) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer44 = new GoldBrick.move(-1.5,-1.5,31.1126983722) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer45 = new GoldBrick.move(-1.0,-1.0,31.8198051534) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer46 = new GoldBrick.move(-0.5,-0.5,32.5269119346) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer47 = new GoldBrick.move(0.0,0.0,33.2340187158) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - -PyramidMenkaure { - layer0 = new ImmobileBrick.move(-9.0,-9.0,0.0) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer1 = new Brick.move(-8.5,-8.5,0.707106781187) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer2 = new Brick.move(-8.0,-8.0,1.41421356237) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer3 = new Brick.move(-7.5,-7.5,2.12132034356) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer4 = new Brick.move(-7.0,-7.0,2.82842712475) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer5 = new Brick.move(-6.5,-6.5,3.53553390593) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer6 = new Brick.move(-6.0,-6.0,4.24264068712) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer7 = new Brick.move(-5.5,-5.5,4.94974746831) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer8 = new Brick.move(-5.0,-5.0,5.65685424949) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer9 = new Brick.move(-4.5,-4.5,6.36396103068) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer10 = new Brick.move(-4.0,-4.0,7.07106781187) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer11 = new Brick.move(-3.5,-3.5,7.77817459305) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer12 = new Brick.move(-3.0,-3.0,8.48528137424) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer13 = new Brick.move(-2.5,-2.5,9.19238815543) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer14 = new Brick.move(-2.0,-2.0,9.89949493661) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer15 = new Brick.move(-1.5,-1.5,10.6066017178) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer16 = new Brick.move(-1.0,-1.0,11.313708499) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer17 = new Brick.move(-0.5,-0.5,12.0208152802) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer18 = new Brick.move(0.0,0.0,12.7279220614) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens1 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens2 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens3 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new Brick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new Brick.move(-2.5,-2.5,1.41421356237) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer3 = new Brick.move(-2.0,-2.0,2.12132034356) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer4 = new Brick.move(-1.5,-1.5,2.82842712475) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer5 = new Brick.move(-1.0,-1.0,3.53553390593) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer6 = new Brick.move(-0.5,-0.5,4.24264068712) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer7 = new Brick.move(0.0,0.0,4.94974746831) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - - - -# "ImmobileBrick"s are identical to "Brick"s, -# except that they have a different atom type. -# We can define groups based on atom type -# and apply fixes to them. - -ImmobileBrick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gImmobile type @atom - # (Atoms of this type belong to the "gImmobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style hybrid lj/cut 1.0 - } -} - - - -GoldBrick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gMobile type @atom - # (Atoms of this type belong to the "gMobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style lj/cut 1.0 - } -} - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt deleted file mode 100644 index 0c9c50ae9b..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt +++ /dev/null @@ -1,80 +0,0 @@ -# Description. -# This is a simulation of pyramid-like objects made of particles stacked -# and arranged like cannon-balls, or fruit-stands. Ordinarilly, the stack -# does not collapse because the particles at the ground layer are immobilized. -# However given an initial perterbation the pyramids collapse in an avalanche. -# (This can happen, for example when you do not minimize the system beforehand.) -# The particles roll down the pyramid and bounce off the "ground". The bouncing -# is due to a repulsive external force which is added artificially. -# (See the "run.in" file.) The simulation looks weird without something -# to bounce off of. So I added a graphene surface at the bottom as scenery. -# The ground does not serve any purpose except to look pretty. -# -# (Because there is no damping, I suspect that the distribution of heights of -# the particles in a small area should approach the Boltzmann distribution, -# if you run the simulation long enough.) - - -# ----------------- Pyramids: ----------------- - -import "pyramids.lt" - -# Move the pyramids into their locations in Giza (approximate) - -pyramidKhufu = new PyramidKhufu.move(210, 215, 1) -pyramidKhafre = new PyramidKhafre.move(150, 150, 1) -pyramidMenkaure = new PyramidMenkaure.move(105, 082, 1) -PyramidQueens1 = new PyramidQueens1.move(089, 059, 1) -PyramidQueens2 = new PyramidQueens2.move(100, 059, 1) -PyramidQueens3 = new PyramidQueens3.move(111, 059, 1) - - -# --------------- Scenery: -------------------- - -import "graphene_wall.lt" - -graphene_wall = new GrapheneWall - -write_once("In Settings") { - # Turn off all interactions with the graphene atoms by setting epsilon to 0. - # (We will use a different repulsive barrier to represent the ground instead.) - # These atoms are just "for show". epsilon sigma - pair_coeff @atom:Graphene/C @atom:Graphene/C lj/cut 0.00000 3.407 - - # Optional: Add the graphene atoms to the "gImmobile" group. Later freeze them - group gImmobile type @atom:Graphene/C -} - -# Unfortunately, the ground still looks kind of ugly because moltemplate does -# not yet know how to automatically connect nearby carbon atoms with C-C bonds -# (based on distance). (As of 2013-4-29, moltemplate is not good at -# generating crystalline objects containing explicit bonds.) -# If you want bonds between atoms, use VMD's "carbon-nanotube-builder plugin" -# (which creates data files with bonds) and then merge the two data files -# manually later. (This is not done here.) - - -# -------- override earlier settings ---------- - -write_once("In Init") { - # Override any earlier style settings - atom_style full - units lj - pair_style hybrid lj/cut 1.0 - bond_style none - angle_style none - dihedral_style none - improper_style none - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 -} - -# ------------ boundary conditions ------------ - -write_once("Data Boundary") { - -1.842033 398.493813 xlo xhi - -0.708994 399.167013 ylo yhi - 0.0 400.0 zlo zhi -} -# --------------------------------------------- - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in deleted file mode 100644 index a99dfda28f..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in +++ /dev/null @@ -1,68 +0,0 @@ -# -- Init Section -- - -include system.in.init -boundary p p f - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.0025 -dump 1 all custom 200 traj.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal -thermo 100 # time interval for printing out "thermo" data - -# ---- Set up the physical environment ---- - -# Add gravity: -fix fxGrav gMobile gravity 0.05 vector 0 0 -1 - -# Create a "ground" surface. -# This is a repulsive "wall" which particles can bounce off of: - -fix fxWall gMobile wall/lj126 zlo EDGE 1.0 0.8908987181403393 1.0 - - -# ---- Evolve the system: ---- - -# Evolve the (mobile) atoms using ordinary Newton's laws (NVE) - -fix fxNVE gMobile nve - - -# IF YOU WANT TO ADD DAMPING, THEN UNCOMMENT THE NEXT LINE: -#fix fxLan gMobile langevin 0.001 0.001 10000.0 48279 -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) -# This was not tested. - -# OPTIONAL: -# For efficient simulation in parallel, try using "fix balance": -# (This will adjust the spatial decomposition as the distribution of -# particles changes over time.) -# http://lammps.sandia.gov/doc/fix_balance.html -# fix fxBalance gMobile balance 1000 1.1 shift 1000 xy 20 1.1 -# Alternatiely, try this: -#fix fxBalance gMobile balance 1000 1.2 rcb - - -# OPTIONAL: Improve efficiency by omitting the calcuation of interactions -# between immobile atoms: - -neigh_modify exclude group gImmobile gImmobile - - -restart 50000 restart_nvt - -run 200000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/misc_examples/twelve_days/README.sh b/tools/moltemplate/examples/misc_examples/twelve_days/README.sh deleted file mode 100644 index c6c839dc58..0000000000 --- a/tools/moltemplate/examples/misc_examples/twelve_days/README.sh +++ /dev/null @@ -1,9 +0,0 @@ -# Try this: - -moltemplate.sh twelve_days.lt - -# Moltemplate is a hierarchical template renderer. It can be used -# to create other kinds of text files which are not related to LAMMPS. -# -# Happy holidays -# -andrew 2016-12-20 diff --git a/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt b/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt deleted file mode 100644 index 6610649cb2..0000000000 --- a/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt +++ /dev/null @@ -1,19 +0,0 @@ -Msg {write() { On the ${day}th day of Christmas, my true love gave to me: -} -} -Gifts1 {write(){@day partridge in a pear tree. - -}} Gifts2 {write(){@day turtle doves, and -} gifts = new Gifts1 } Gifts3 {write(){@day french hens, -} gifts = new Gifts2 } Gifts4 {write(){@day calling birds, -} gifts = new Gifts3 } Gifts5 {write(){@day golden rings, -} gifts = new Gifts4 } Gifts6 {write(){@day geese a-laying, -} gifts = new Gifts5 } Gifts7 {write(){@day swans a-swimming, -} gifts = new Gifts6 } Gifts8 {write(){@day maids a-milking, -} gifts = new Gifts7 } Gifts9 {write(){@day ladies dancing, -} gifts = new Gifts8 } Gifts10 {write(){@day lords a-leaping, -} gifts = new Gifts9 } Gifts11 {write(){@day pipers piping, -} gifts = new Gifts10 } Gifts12 {write(){@day drummers drumming, -} gifts = new Gifts11 } -Msg1 inherits Msg{g = new Gifts1} Msg2 inherits Msg{g = new Gifts2} Msg3 inherits Msg{g = new Gifts3} Msg4 inherits Msg{g = new Gifts4} Msg5 inherits Msg{g = new Gifts5} Msg6 inherits Msg{g = new Gifts6} Msg7 inherits Msg{g = new Gifts7} Msg8 inherits Msg{g = new Gifts8} Msg9 inherits Msg{g = new Gifts9} Msg10 inherits Msg{g = new Gifts10} Msg11 inherits Msg{g = new Gifts11} Msg12 inherits Msg{g = new Gifts12} -msg1 = new Msg1 msg2 = new Msg2 msg3 = new Msg3 msg4 = new Msg4 msg5 = new Msg5 msg6 = new Msg6 msg7 = new Msg7 msg8 = new Msg8 msg9 = new Msg9 msg10 = new Msg10 msg11 = new Msg11 msg12 = new Msg12 diff --git a/tools/moltemplate/moltemplate/__init__.py b/tools/moltemplate/moltemplate/__init__.py deleted file mode 100644 index ccd228a8c1..0000000000 --- a/tools/moltemplate/moltemplate/__init__.py +++ /dev/null @@ -1,18 +0,0 @@ -from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ - StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ - PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ - WriteVarBindingsFile, StaticObj, InstanceObj, ExtractFormattingCommands, \ - BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render -from .ttree_lex import TtreeShlex, split, LineLex, SplitQuotedString, \ - EscCharStrToChar, SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, \ - HasWildcard, InputError, ErrorLeader, SrcLoc, OSrcLoc, TextBlock, VarRef, \ - VarNPtr, VarBinding, SplitTemplate, SplitTemplateMulti, TableFromTemplate, \ - ExtractCatName, DeleteLinesWithBadVars, TemplateLexer -from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \ - ColNames2Coords, ColNames2Vects, ColNames2Vects, data_atoms, data_masses -from .ettree_styles import \ - LinesWSlashes, SplitMultiDelims, SplitAtomLine, \ - iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID -from .ttree_matrix_stack import MultMat, MatToStr, LinTransform, \ - AffineTransform, AffineCompose, CopyMat, ScaleMat, RotMatAXYZ, \ - CrossProd, DotProd, Length, Normalize, RotMatXYZXYZ, MultiAffineStack diff --git a/tools/moltemplate/moltemplate/bonds_by_type.py b/tools/moltemplate/moltemplate/bonds_by_type.py deleted file mode 100755 index 3df4a26582..0000000000 --- a/tools/moltemplate/moltemplate/bonds_by_type.py +++ /dev/null @@ -1,376 +0,0 @@ -#!/usr/bin/env python - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2011, Regents of the University of California -# All rights reserved. - -""" - bonds_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS) - data file containing bonded many-body interactions by atom type - (and bond type), and generates a list of additional interactions - in LAMMPS format consistent with those type (to the standard out). - - Typical Usage: - - bonds_by_type.py -atoms atoms.data \\ - -bonds bonds.data \\ - -bondsbytype bonds_by_type.data \\ - > new_bonds.data - -""" - - -g_program_name = __file__.split('/')[-1] # = 'bonds_by_type.py' -g_date_str = '2016-12-21' -g_version_str = '0.12.0' - - -import sys - -try: - from . import ttree_lex - from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid -except (ImportError, SystemError, ValueError): - # not installed as a package - import ttree_lex - from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid - - -def LookupBondTypes(bond_types, - bond_ids, - bond_pairs, - lines_atoms, - lines_bonds, - lines_bondsbytype, - atom_style, - section_name, - prefix='', - suffix='', - bond_ids_offset=0): - # report_progress = False): - """ - LookupBondTypes() looks up bond types. - - Output: - ...It looks up the corresponding type of each bond and store it in the - "bond_types" list. (If the bond_ids were not specified by the user, - generate them and store them in the bond_ids list.) - - - Input (continued): - This function requires: - ...a list of bonded pairs of atoms - stored in the lines_bonds variable (from the "Data Bond List" - or "Data Bonds AtomId AtomId" sections) - ...and a list of atom types - stored in the lines_atoms variable (from the "Data Atoms" section) - ...and a list of bond-types-as-a-function-of-atom-types - stored in the lines_bondsbytype (from the "Data Bonds By Type" section) - - Generated bond_ids (if applicable) are of the form - prefix + str(number) + suffix - (where "number" begins at bond_ids_offset+1) - - """ - - column_names = AtomStyle2ColNames(atom_style) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - - atomids = [] - atomtypes = [] - atomids2types = {} - - for iv in range(0, len(lines_atoms)): - line = lines_atoms[iv].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)): - sys.stderr.write("\"" + line + "\"\n") - raise(ttree_lex.InputError( - 'Error not enough columns on line ' + str(iv + 1) + ' of \"Atoms\" section.')) - tokens = ttree_lex.SplitQuotedString(line) - atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid]) - atomids.append(atomid) - atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype]) - atomtypes.append(atomtype) - atomids2types[atomid] = atomtype - - assert(isinstance(bond_ids, list)) - assert(isinstance(bond_types, list)) - assert(isinstance(bond_pairs, list)) - del bond_ids[:] - del bond_types[:] - del bond_pairs[:] - - for ie in range(0, len(lines_bonds)): - - line = lines_bonds[ie].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - - if len(line) == 0: - continue - - tokens = ttree_lex.SplitQuotedString(line) - - if section_name == "Data Bonds AtomId AtomId": - if len(tokens) == 2: - bondid_n = bond_ids_offset + len(bond_ids) + 1 - bond_ids.append(prefix + str(bondid_n) + suffix) - bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[0]), - ttree_lex.EscCharStrToChar(tokens[1]))) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line ' + - str(ie + 1) + ' of \"' + section_name + '\" section.')) - - elif section_name == "Data Bond List": - if len(tokens) == 3: - bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) - bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[1]), - ttree_lex.EscCharStrToChar(tokens[2]))) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line ' + - str(ie + 1) + ' of \"' + section_name + '\" section.')) - - else: - raise(ttree_lex.InputError('Internal Error (' + g_program_name + - '): Unknown section name: \"' + section_name + '\"')) - - assert(len(bond_types) == 0) - typepattern_to_coefftypes = [] - - for i in range(0, len(lines_bondsbytype)): - line = lines_bondsbytype[i].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - - if (len(tokens) != 3): - raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Bonds By Type\" section of data file.\n' - 'Offending line:\n' + - '\"' + line + '\"\n' - 'Expected 3 columns\n')) - - coefftype = ttree_lex.EscCharStrToChar(tokens[0]) - typepattern = [] - - for typestr in tokens[1:]: - if ((len(typestr) >= 2) and - (typestr[0] == '/') and (typestr[-1] == '/')): - regex_str = typestr[1:-1] - typepattern.append(re.compile(regex_str)) - else: - typepattern.append(ttree_lex.EscCharStrToChar(typestr)) - - typepattern_to_coefftypes.append([typepattern, coefftype]) - - assert(len(bond_ids) == len(bond_pairs)) - - for ie in range(0, len(bond_ids)): - bond_types.append(None) - - for ie in range(0, len(bond_ids)): - bondid = bond_ids[ie] - (atomid1, atomid2) = bond_pairs[ie] - - if atomid1 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"' + atomid1 + '\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"' + atomid1 + '\"\n') - - if atomid2 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"' + atomid2 + '\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"' + atomid2 + '\"\n') - - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - - for typepattern, coefftype in typepattern_to_coefftypes: - - # use string comparisons to check if atom types match the pattern - if (ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern) or - ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern)): - # ("MatchesAll()" defined in "ttree_lex.py") - - bond_types[ie] = coefftype - - for ie in range(0, len(bond_ids)): - if not bond_types[ie]: - (atomid1, atomid2) = bond_pairs[ie] - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - raise ttree_lex.InputError('Error: No bond types defined for the bond between\n' - ' atoms ' + atomid1 + - ' (type ' + atomtype1 + ')\n' - ' and ' + atomid2 + ' (type ' + atomtype2 + ')\n') - - -def main(): - sys.stderr.write(g_program_name + ' v' + - g_version_str + ' ' + g_date_str + ' ') - if sys.version < '3': - sys.stderr.write(' (python version < 3)\n') - else: - sys.stderr.write('\n') - - try: - fname_atoms = None - fname_bond_list = None - fname_bondsbytype = None - section_name = 'Data Bond List' # (This will be replaced later.) - atom_style = 'full' - prefix = '' - suffix = '' - bond_lack_types = False - - argv = [arg for arg in sys.argv] - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-?') or - (argv[i].lower() == '--?') or - (argv[i].lower() == '-help') or - (argv[i].lower() == '-help')): - if i + 1 >= len(argv): - sys.stdout.write(man_page_text + '\n') - sys.exit(0) - - elif argv[i].lower() == '-atoms': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Atoms" section of a LAMMPS data file.\n') - fname_atoms = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-bonds': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Bonds" section of a LAMMPS data file.\n') - fname_bond_list = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-bond-list': - if i + 1 >= len(argv): - raise ttree_lex.InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - # ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n') - fname_bond_list = argv[i + 1] - section_name = "Data Bond List" - del(argv[i:i + 2]) - - elif argv[i].lower() == '-bondsbytype': - if i + 1 >= len(argv): - raise ttree_lex.InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - - # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n' - # ' text which might appear in the "'+section_name+' By Type" section\n' - # ' of a LAMMPS data file.\n') - fname_bondsbytype = argv[i + 1] - del(argv[i:i + 2]) - - elif ((argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - atom_style = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-prefix': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a prefix string\n' - ' (a string you want to appear to the left of the integer\n' - ' which counts the bonded interactions you have generated.)\n') - prefix = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-suffix': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a suffix string\n' - ' (a string you want to appear to the right of the integer\n' - ' which counts the bonded interactions you have generated.)\n') - prefix = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i][0] == '-': - raise ttree_lex.InputError('Error(' + g_program_name + '):\n' - 'Unrecogized command line argument \"' + argv[i] + '\"\n') - else: - i += 1 - - if len(argv) != 1: - # if there are more than 2 remaining arguments, - problem_args = ['\"' + arg + '\"' for arg in argv[1:]] - raise ttree_lex.InputError('Syntax Error(' + g_program_name + '):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' ' + - (' '.join(problem_args)) + '\n\n' - ' (The actual problem may be earlier in the argument list.)\n') - - bond_types = [] - bond_ids = [] - bond_pairs = [] - - fatoms = open(fname_atoms, 'r') - fbonds = open(fname_bond_list, 'r') - fbondsbytype = open(fname_bondsbytype, 'r') - lines_atoms = fatoms.readlines() - lines_bonds = fbonds.readlines() - lines_bondsbytype = fbondsbytype.readlines() - fatoms.close() - fbonds.close() - fbondsbytype.close() - - LookupBondTypes(bond_types, - bond_ids, - bond_pairs, - lines_atoms, - lines_bonds, - lines_bondsbytype, - atom_style, - section_name, - prefix='', - suffix='') - - assert(len(bond_types) == len(bond_ids) == len(bond_pairs)) - - ie = 0 - N = len(bond_types) - for ie in range(0, N): - sys.stdout.write(bond_ids[ie] + ' ' + - bond_types[ie] + ' ' + - bond_pairs[ie][0] + ' ' + - bond_pairs[ie][1] + '\n') - - except (ValueError, ttree_lex.InputError) as err: - sys.stderr.write('\n' + str(err) + '\n') - sys.exit(-1) - - return - - -if __name__ == "__main__": - main() diff --git a/tools/moltemplate/moltemplate/charge_by_bond.py b/tools/moltemplate/moltemplate/charge_by_bond.py deleted file mode 100755 index 83acb83935..0000000000 --- a/tools/moltemplate/moltemplate/charge_by_bond.py +++ /dev/null @@ -1,398 +0,0 @@ -#!/usr/bin/env python -# Author: Andrew Jewett (jewett.aij at g mail) -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2017, California Institute of Technology -# All rights reserved. - -g_program_name = __file__.split('/')[-1] # = 'charge_by_bond.py' -g_date_str = '2017-10-03' -g_version_str = '0.14.0' - - -import sys -import re -from collections import defaultdict - -try: - from . import ttree_lex - from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid -except (ImportError, SystemError, ValueError): - # not installed as a package - import ttree_lex - from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid - - - -def LookupChargePairs(chargebyatomid, - # bond_ids, - # bond_types, - # bond_pairs, - lines_atoms, - lines_bonds, - lines_bond_list, - lines_chargebybond, - atom_style, - section_name, - prefix='', - suffix=''): - # bond_ids_offset=0): - # report_progress = False): - """ - LookupChargePairs() looks up partial-charge pair contributions from the - types of atoms participating in a bond. - - Output: - ...It looks up the corresponding change in the partial charges for - each pair of atoms and stores this in the "chargebyatomid" dictionary. - - Input (continued): - This function requires: - ...a list of bonded pairs of atoms - stored in the lines_bonds variable (from the "Data Bond List" - or "Data Bonds AtomId AtomId" sections) - ...and a list of atom types - stored in the lines_atoms variable (from the "Data Atoms" section) - - ...and a list of charge-pairs-as-a-function-of-atom-types - stored in the lines_chargebybond (from the "Data Bonds By Type" section) - - """ - - column_names = AtomStyle2ColNames(atom_style) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - - atomids = [] - atomtypes = [] - atomids2types = {} - - for iv in range(0, len(lines_atoms)): - line = lines_atoms[iv].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)): - sys.stderr.write("\"" + line + "\"\n") - raise(ttree_lex.InputError( - 'Error not enough columns on line ' + str(iv + 1) + ' of \"Atoms\" section.')) - tokens = ttree_lex.SplitQuotedString(line) - atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid]) - atomids.append(atomid) - atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype]) - atomtypes.append(atomtype) - atomids2types[atomid] = atomtype - - #assert(isinstance(bond_ids, list)) - #assert(isinstance(bond_types, list)) - #assert(isinstance(bond_pairs, list)) - #del bond_ids[:] - #del bond_types[:] - #del bond_pairs[:] - bond_pairs = [] - - for ie in range(0, len(lines_bond_list)): - line = lines_bond_list[ie].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) == 0: - continue - tokens = ttree_lex.SplitQuotedString(line) - if len(tokens) == 3: - # bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) - bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[1]), - ttree_lex.EscCharStrToChar(tokens[2]))) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line ' + - str(ie + 1) + ' of \"' + section_name + '\" section.')) - - for ie in range(0, len(lines_bonds)): - line = lines_bonds[ie].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) == 0: - continue - tokens = ttree_lex.SplitQuotedString(line) - if len(tokens) == 4: - # bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) - # bond_types.append(ttree_lex.EscCharStrToChar(tokens[1])) - bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[2]), - ttree_lex.EscCharStrToChar(tokens[3]))) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line ' + - str(ie + 1) + ' of \"' + section_name + '\" section.')) - - # for ie in range(0, len(lines_bonds_atomid_atomid)): - # line = lines_bonds_atomid_atomid[ie].strip() - # if '#' in line: - # icomment = line.find('#') - # line = (line[:icomment]).strip() - # if len(line) == 0: - # continue - # tokens = ttree_lex.SplitQuotedString(line) - # if len(tokens) == 2: - # #bondid_n = bond_ids_offset + len(bond_ids) + 1 - # #bond_ids.append(prefix+str(bondid_n)+suffix) - # bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]), - # ttree_lex.EscCharStrToChar(tokens[1])) ) - # else: - # raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) - - #assert(len(bond_types) == 0) - typepattern_to_chargepairs = [] - warning_unassigned_chargepairs = None - - for i in range(0, len(lines_chargebybond)): - line = lines_chargebybond[i].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - - if (len(tokens) != 4): - raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Charge Pairs By Type\" section of data file.\n' - 'Offending line:\n' + - '\"' + line + '\"\n' - 'Expected 4 columns\n')) - - chargepair = (float(tokens[2]), - float(tokens[3])) - - typepattern = [] - - for typestr in tokens[:2]: - if ((len(typestr) >= 2) and - (typestr[0] == '/') and (typestr[-1] == '/')): - regex_str = typestr[1:-1] - typepattern.append(re.compile(regex_str)) - else: - typepattern.append(ttree_lex.EscCharStrToChar(typestr)) - - typepattern_to_chargepairs.append([typepattern, chargepair]) - - for atomid1, atomid2 in bond_pairs: - - if atomid1 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"' + atomid1 + '\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"' + atomid1 + '\"\n') - - if atomid2 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"' + atomid2 + '\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"' + atomid2 + '\"\n') - - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - - found = False - for typepattern, chargepair in typepattern_to_chargepairs: - # use string comparisons to check if atom types match the pattern - if ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern): - # ("MatchesAll()" defined in "ttree_lex.py") - chargebyatomid[atomid1] += chargepair[0] - chargebyatomid[atomid2] += chargepair[1] - found = True - elif ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern): - chargebyatomid[atomid1] += chargepair[1] - chargebyatomid[atomid2] += chargepair[0] - found = True - if (not found) and (not warning_unassigned_chargepairs): - warning_unassigned_chargepairs = (atomid1, atomid2) - - if warning_unassigned_chargepairs: - sys.stderr.write('---------------------------------------------------------------------------\n' - 'Warning: bonds found between atoms with no partial-charge rules.\n' - ' This means that somewhere you are using a force-field\n' - ' which assigns atomic charge according to the bonds these atoms\n' - ' participate in, AND at least one pair of bonded atoms does NOT have\n' - ' a rule defined to assign charges to that pair of atoms.\n' - ' This can happen if there is a problem with the force-field file\n' - ' OR if you are defining the charges for these atoms manually\n' - ' In the later case, it is not a problem.\n' - ' The first bond with this problem is between this pair of atoms:\n' - ' ' + - str(warning_unassigned_chargepairs[0]) + '\n' - ' ' + - str(warning_unassigned_chargepairs[1]) + '\n' - '---------------------------------------------------------------------------\n') - -def main(): - """ - This is is a "main module" wrapper for invoking chargepairs_by_type.py - as a stand alone program. This program: - This program reads a LAMMPS data file (or an excerpt of a LAMMPS) - data file containing bonded many-body interactions by atom type - (and bond type), and generates a list of atom charges in LAMMPS input - script format consistent with those types (to the standard out). - - Typical Usage: - - chargepairs_by_type.py -atoms atoms.data \\ - -bonds bonds.data \\ - -chargebybond chargepairs_by_type.data \\ - > list_of_atom_charges.in - - """ - - ####### Main Code Below: ####### - sys.stderr.write(g_program_name + ' v' + - g_version_str + ' ' + g_date_str + ' ') - if sys.version < '3': - sys.stderr.write(' (python version < 3)\n') - else: - sys.stderr.write('\n') - - try: - fname_atoms = None - fname_bonds = None - fname_bond_list = None - fname_chargebybond = None - section_name = 'Data Bond List' # (This will be replaced later.) - atom_style = 'full' - prefix = '' - suffix = '' - bond_lack_types = False - - argv = [arg for arg in sys.argv] - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-?') or - (argv[i].lower() == '--?') or - (argv[i].lower() == '-help') or - (argv[i].lower() == '-help')): - if i + 1 >= len(argv): - sys.stdout.write(man_page_text + '\n') - sys.exit(0) - - elif argv[i].lower() == '-atoms': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Atoms" section of a LAMMPS data file.\n') - fname_atoms = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-bonds': - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Bonds" section of a LAMMPS data file.\n') - fname_bonds = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i].lower() == '-bond-list': - if i + 1 >= len(argv): - raise ttree_lex.InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - # ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n') - fname_bond_list = argv[i + 1] - section_name = "Data Bond List" - del(argv[i:i + 2]) - - elif ((argv[i].lower() == '-chargebybond') or - (argv[i].lower() == '-chargesbybond') or - (argv[i].lower() == '-charge-by-bond') or - (argv[i].lower() == '-charges-by-bond') or - (argv[i].lower() == '-chargepairsbytype') or - (argv[i].lower() == '-chargepairs-by-type') or - (argv[i].lower() == '-charge-pairs-by-type')): - if i + 1 >= len(argv): - raise ttree_lex.InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - - # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n' - # ' text which might appear in the "'+section_name+' By Type" section\n' - # ' of a LAMMPS data file.\n') - fname_chargebybond = argv[i + 1] - del(argv[i:i + 2]) - - elif ((argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i + 1 >= len(argv): - raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - atom_style = argv[i + 1] - del(argv[i:i + 2]) - - elif argv[i][0] == '-': - raise ttree_lex.InputError('Error(' + g_program_name + '):\n' - 'Unrecogized command line argument \"' + argv[i] + '\"\n') - else: - i += 1 - - if len(argv) != 1: - # if there are more than 2 remaining arguments, - problem_args = ['\"' + arg + '\"' for arg in argv[1:]] - raise ttree_lex.InputError('Syntax Error(' + g_program_name + '):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' ' + - (' '.join(problem_args)) + '\n\n' - ' (The actual problem may be earlier in the argument list.)\n') - - #bond_types = [] - fatoms = open(fname_atoms, 'r') - lines_bonds = [] - lines_bond_list = [] - fbonds = fbond_list = None - try: - if fname_bonds != None: - fbonds = open(fname_bonds, 'r') - lines_bonds = fbonds.readlines() - fbonds.close() - except IOError: - pass - try: - if fname_bond_list != None: - fbond_list = open(fname_bond_list, 'r') - lines_bond_list = fbond_list.readlines() - fbond_list.close() - except IOError: - pass - if ((len(lines_bonds) == 0) and (len(lines_bond_list) == 0)): - sys.stderr.write('Error(' + g_program_name + '): No bonds defined for this system\n' - ' (This error may be a bug in moltemplate.)\n') - fchargebybond = open(fname_chargebybond, 'r') - lines_atoms = fatoms.readlines() - - lines_chargebybond = fchargebybond.readlines() - fatoms.close() - fchargebybond.close() - chargebyatomid = defaultdict(float) - - LookupChargePairs(chargebyatomid, - lines_atoms, - lines_bonds, - lines_bond_list, - lines_chargebybond, - atom_style, - section_name) - - for atomid, charge in chargebyatomid.items(): - sys.stdout.write(' set atom ' + str(atomid) + - ' charge ' + str(charge) + '\n') - - except (ValueError, ttree_lex.InputError) as err: - sys.stderr.write('\n' + str(err) + '\n') - sys.exit(-1) - - - -if __name__ == "__main__": - main() - diff --git a/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py b/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py deleted file mode 100644 index 984dc6415d..0000000000 --- a/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py +++ /dev/null @@ -1,488 +0,0 @@ -#! /usr/bin/env python -# -# The purpose of this script is to create a moltemplate lt file for the oplsaa. -# forcefield. This will assist researchers in building complex simulations using -# this OPLS-UA and the OPLS-AA forcefields. - -__author__="Jason Lambert" -# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu, and Andrew Jewett) -__version__="0.21" - - - -import sys -import os -from operator import itemgetter - -g_program_name = __file__.split('/')[-1] - -# First make a copy of the \"oplsaa.prm\" file -# (which can be downloaded from the TINKER web site). -# The lines in this file beginning with the word \"atoms\" should -# define the atoms which you plan to put in your simulation. All other -# lines beginning with the word \"atoms\" should be deleted. -# (Leave the other sections of this file alone.) -#""") - - -if sys.version > '3': - import io -else: - import cStringIO - -try: - if sys.version < '2.7': - raise Exception('Error: Using python '+sys.version+'\n'+ - ' Alas, your version of python is too old.\n' - ' You must upgrade to a newer version of python (2.7 or later).') -except Exception as err: - sys.stderr.write('\n\n'+str(err)+'\n') - sys.exit(-1) - - - -#input data from file containing oplsaa force field parameters. -try: - f=open(sys.argv[1],"r") -except: - sys.stderr.write("Error: \n" - " You need to specify a file name as an input argument:\n" - " python oplsaa_moltemplate.py \n" - " (or the file name is specified incorrectly)\n") - sys.exit() - - -sys.stderr.write(g_program_name+", version "+__version__+"\n" - "Reading parameter file...\n") - - -#output lt file -g=open("oplsaa.lt","w") - - - -lines = f.readlines() - - - -# Ignore/Comment out lines before the "## Atom Type Definitions ##" section. - -for i in range(0, len(lines)): - if (lines[i].find("## Atom Type Definitions ##") != -1): - break - else: - lines[i] = '# ' + lines[i] - - -# As of late 2014, there appear to be 906 atom types, but we don't assume this. -# First try to infer out how many atom types there were in the original -# oplsaa.prm file, or at least find an upper bound on the atom-type numbers. -# (Keep track of the maximum value of the first column in the "atom" section.) -max_atomType = 0 -num_atomTypes = 0 -for line in lines: - # skip over text after a # comment character - ic = line.find('#') - if ic != -1: - line = (line[:ic]).strip() - else: - line = line.strip() - # now look for lines beginning with the word "atom" - tokens = line.split() - if ((len(tokens)>2) and (tokens[0] == "atom")): - num_atomTypes += 1 - if (int(tokens[1]) > max_atomType): - max_atomType = int(tokens[1]) - -if num_atomTypes > 25: - sys.stderr.write("\n" - "(Note: If your computer freezes while running "+g_program_name+",\n" - " it could be because you forgot to edit the .prm file.\n" - " The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n" - " types. If you run "+g_program_name+" on this file, it may freeze or\n" - " crash. Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n" - " relevant to your problem. To do that, delete the lines from the .prm\n" - " file beginning with \"atom\" which you do not need.)\n\n") - -#temporary storage file -atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key -#atom=[[10000,10000] for i in range(906)] <- don't assume there are 906 atoms -atom=[[-10000,-10000] for i in range(0,max_atomType+1)] -#charge_by_type={} # lookup charge by atom type -#vdw_by_type={} # lookup epsilon & sigma paramters by atom type -charge_by_type=[0.0 for i in range(0,max_atomType+1)] # lookup charge by atom -vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma - - - -#atom is declared this way so for sorting purposes. -#atom contains the following data upon allocation -#atom[][0]=atom_id( Important for partial charges and non_bonded interactions) -#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers) -#atom[][2]=atom_mass -#atom[][3]=partial charge -#atom[][4]=non_bonding sigma -#atom[][5]=non_bonding epsilon -#atom[][6]=atom comment -bond=[] -#bond contains the following data -#bond[0]=atom 1 ffid -#bond[1]=atom 2 ffid -#bond[2]=bond spring constant(OPLS-aa compatible) -#bond[3]=equilibrium bond distance(Angstrom) -angle=[] -#angle contains the following data -#angle[0]=atom 1 ffid -#angle[1]=atom 2 ffid -#angle[2]=atom 3 ffid -#angle[3]=spring constant -#angle[4]=equilibrium angle (degrees) -dihedral=[] -#dihedral contains the following data -#dihedral[0]=atom 1 ffid -#dihedral[1]=atom 2 ffid -#dihedral[2]=atom 3 ffid -#dihedral[3]=atom 4 ffid -#dihedral[4]=v1 -#dihedral[5]=v2 -#dihedral[6]=v3 -#dihedral[7]=v4 -improper=[] -#improper[0]=atom 1 ffid -#improper[1]=atom 2 ffid(central atom) -#improper[2]=atom 3 ffid -#improper[3]=atom 4 ffid -#improper[4]=spring coefficient -#improper[5]=equilibrium angle - - -#This section gets all the parameters from the force field file -for line in lines: - - # skip over text after a # comment character - ic = line.find('#') - if ic != -1: - line = (line[:ic]).strip() - else: - line = line.strip() - - if line.find("atom") == 0: - line=line.split() - atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]), - 0.0,0.0,0.0," ".join(line[3:-2])] - elif line.find("vdw") == 0: - line=line.split() - #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])]) - if (int(line[1]) <= max_atomType): - vdw_by_type[int(line[1])] = (float(line[2]),float(line[3])) - elif line.find("bond") == 0: - line=line.split() - bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])]) - elif line.find("angle") == 0: - line=line.split() - angle.append([int(line[1]),int(line[2]),int(line[3]), - float(line[4]),float(line[5])]) - elif line.find("torsion") == 0: - line=line.split() - dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]), - float(line[5]),float(line[8]), float(line[11]), 0.0]) - elif line.find("charge") == 0: - line=line.split() - #charge_temp.append([int(line[1]),float(line[2])]) - if (int(line[1]) <= max_atomType): - charge_by_type[int(line[1])] = float(line[2]) - elif line.find("imptors") == 0: - line=line.split() - improper.append([int(line[1]), int(line[2]), - int(line[3]), int(line[4]), float(line[5]), float(line[6])]) - - -#if len(atom) > 600: -# sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n" -# " (You were supposed to edit out the atoms you don't need.\n" -# " Not doing this may crash your computer.)\n" -# "\n" -# " Proceed? (Y/N): ") -# reply = sys.stdin.readline() -# if find(reply.strip().lower(), 'y') != 0: -# exit(0) - - - -#adding the charge and Lennard Jones parameters to -#to each atom type. -#----------------------------------------------# - -system_is_charged = False - -for i in range(0,len(atom)): - atom_type_num = atom[i][0] - #q = charge_by_type.get(atomTypeNum) - #if q: - # atom[i][3] = q - if atom_type_num != -10000: - q = charge_by_type[atom_type_num] - atom[i][3] = q - if q != 0.0: - # the system has some charged atoms - system_is_charged = True - -for i in range(0,len(atom)): - atom_type_num = atom[i][0] - #vdw_params = vdw_by_type.get(atomTypeNum) - #if vdw_params: - # atom[i][4] = vdw_params[0] - # atom[i][5] = vdw_params[1] - if atom_type_num != -10000: - vdw_params = vdw_by_type[atom_type_num] - atom[i][4] = vdw_params[0] - atom[i][5] = vdw_params[1] - -del(charge_by_type) -del(vdw_by_type) - - - -if system_is_charged: - pair_style = "lj/cut/coul/long" - pair_style_params = "10.0 10.0" - kspace_style = " kspace_style pppm 0.0001\n" -else: - pair_style = "lj/cut" - pair_style_params = "10.0" - kspace_style = "" - -pair_style_command = " pair_style hybrid "+pair_style+" "+pair_style_params+"\n" - - - -#----------------------------------------------------------# -#begin writing content to lt file -g.write("# NOTE: This file was created automatically using:\n" - "# "+g_program_name+" \""+sys.argv[1]+"\"\n\n\n") - -g.write("OPLSAA {\n\n" ) - -#write out the atom masses -#----------------------------------------------------------# -g.write(" write_once(\"Data Masses\"){\n")#checked with gaff -for i,x in enumerate(atom): - if x[0] != -10000: - g.write(" @atom:{} {} #{} partial charge={}\n".format( - x[0],x[2],x[6],x[3])) -g.write(" } #(end of atom masses)\n\n") -#----------------------------------------------------------# - - -#write out the pair coefficients -#----------------------------------------------------------# -g.write(" write_once(\"In Settings\"){\n")#checked with gaff -for i,x in enumerate(atom): - if x[0] != -10000: - fmt = " pair_coeff @atom:{0} @atom:{0} "+pair_style+" {1} {2}\n" - g.write(fmt.format(x[0],x[5],x[4])) -g.write(" } #(end of pair coeffs)\n\n") - -g.write(" write_once(\"In Charges\"){\n")#checked with gaff -for i,x in enumerate(atom): - if x[0] != -10000: - g.write(" set type @atom:{0} charge {1}\n".format(x[0],x[3])) -g.write(" } #(end of atom charges)\n\n") - -#-----------------------------------------------------------# - -# This part of the code creates a lookup dictionary -# that allows you to find every type of atom by its -# force field id. force field id is the id number -# relevant to bonds, angles, dihedrals, and impropers. -# This greatly increases the speed of angle, bond, dihedral -# and improper assignment. -#------------------------------------------------------------# -atom=sorted(atom,key=itemgetter(1)) -atom_ffid=0 -for x in atom: - if x[1]==atom_ffid: - atom_lookup[x[1]].append(x[0]) - elif x[1]>atom_ffid: - atom_lookup[x[1]]=[x[0]] - atom_ffid=x[1] -atom_lookup[0]=["*"] - -#-------------------------------------------------------------# -#writing out the bond coefficients and bond parameters# -#-------------------------------------------------------------# - -# First check if the atoms in system can potentially form bonds -might_have_bonds = False -for x in bond: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - might_have_bonds = True - -if might_have_bonds: - h=open("temp.txt","w+") - g.write(" write_once(\"In Settings\") {\n") - index1=0 - for x in bond: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - #g.write(" bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3])) - # Miguel Gonzales corrected this line to: - g.write(" bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3])) - h.write(" @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z)) - g.write(" } #(end of bond_coeffs)\n\n") - h.seek(0,0) - g.write(" write_once(\"Data Bonds By Type\") {\n") - for line in h.readlines(): - g.write(line) - g.write(" } #(end of bonds by type)\n\n") - del(bond) - h.close() - - -#-----------------------------------------------------------# -#writing out angle coefficients and angles by type.---------# -#-----------------------------------------------------------# - -# First check if the atoms in system can potentially form angle interactions -might_have_angles = False -for x in angle: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - might_have_angles = True - -if might_have_angles: - h=open("temp.txt","w+") - g.write(" write_once(\"Data Angles By Type\"){\n") - for x in angle: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - #print(y,z,u,x) - #h.write(" angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4])) - # Miguel Gonzales corrected this line: - h.write(" angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4])) - g.write(" @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u)) - - g.write(" } #(end of angles by type)\n\n") - h.seek(0,0) - g.write(" write_once(\"In Settings\" ){\n") - for line in h.readlines(): - g.write(line) - g.write(" } #(end of angle_coeffs)\n\n") - del(angle) - h.close() - -#----------------------------------------------------------# -#writing dihedrals by type and dihedral coefficients-------# -#----------------------------------------------------------# - -# First check if the atoms in system can potentially form dihedral interactions -might_have_dihedrals = False -for x in dihedral: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - for v in atom_lookup.get(x[3],[]): - might_have_dihedrals = True - -if might_have_dihedrals: - h=open("temp.txt","w+") - g.write(" write_once(\"Data Dihedrals By Type\") {\n") - #print(atom_lookup) - for x in dihedral: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - for v in atom_lookup.get(x[3],[]): - if x[0]!=0 and x[3]!=0: - g.write(" @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) - h.write(" dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(y,z,u,v,x[4],x[5],x[6],x[7])) - elif x[0]==0 and x[3]!=0: - g.write(" @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format( - y,z,u,v)) - h.write(" dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(z,u,v,x[4],x[5],x[6],x[7])) - elif x[0]==0 and x[3]==0: - g.write(" @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) - #h.write(" dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(z,u,x[4],x[5],x[6],x[7])) - h.write(" dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(z,u,x[4],x[5],x[6],x[7])) - - del(dihedral) - g.write(" } #(end of Dihedrals by type)\n\n") - h.seek(0,0) - g.write(" write_once(\"In Settings\") {\n") - for line in h.readlines(): - g.write(line) - g.write(" } #(end of dihedral_coeffs)\n\n") - h.close() - -#-----------------------------------------------------------------------# -#----writing out improper coefficients and impropers by type------------# -#-----------------------------------------------------------------------# - -# First check if the atoms in system can potentially form improper interactions -might_have_impropers = False -for x in improper: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - for v in atom_lookup.get(x[3],[]): - might_have_impropers = True - -if might_have_impropers: - h=open("temp.txt","w+") - g.write(" write_once(\"Data Impropers By Type (opls_imp.py)\") {\n") - for x in improper: - for y in atom_lookup.get(x[0],[]): - for z in atom_lookup.get(x[1],[]): - for u in atom_lookup.get(x[2],[]): - for v in atom_lookup.get(x[3],[]): - # Notation: let I,J,K,L denote the atom types ("biotypes") - # listed in the order they appear in the "oplsaa.prm" file. - # (I think J and L are represented by "u" and "v" in the code here.) - # It looks like the "oplsaa.prm" file distributed with tinker - # treats the third atom ("K") as the central atom. - # After checking the code, it appears that the improper angle is - # calculated as the angle between the I,J,K and the J,K,L planes - if x[0]==0 and x[1]==0 and x[3]==0: - g.write(" @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) - h.write(" improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180)) - else: - g.write(" @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) - h.write(" improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180)) - - - g.write(" } #(end of impropers by type)\n\n") - h.seek(0,0) - g.write(" write_once(\"In Settings\") {\n") - for line in h.readlines(): - g.write(line) - g.write(" } #(end of improp_coeffs)\n\n") - h.close() - -#-----------------------------------------------------------------------# - -#This section writes out the input parameters required for an opls-aa simulation -# lammps. - - -g.write(" write_once(\"In Init\") {\n") -g.write(" units real\n") -g.write(" atom_style full\n") -g.write(" bond_style hybrid harmonic\n") -g.write(" angle_style hybrid harmonic\n") -g.write(" dihedral_style hybrid opls\n") -g.write(" improper_style hybrid harmonic\n") -g.write(pair_style_command) -g.write(" pair_modify mix geometric\n") -g.write(" special_bonds lj/coul 0.0 0.0 0.5\n") -g.write(kspace_style) -g.write(" } #end of init parameters\n\n") -g.write("} # OPLSAA\n") -f.close() -g.close() -os.remove("temp.txt") - - -sys.stderr.write("...finished.\n") diff --git a/tools/moltemplate/moltemplate/dump2data.py b/tools/moltemplate/moltemplate/dump2data.py deleted file mode 100755 index 249e6c9b2e..0000000000 --- a/tools/moltemplate/moltemplate/dump2data.py +++ /dev/null @@ -1,1311 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -""" -dump2data.py - -Extract dynamical degrees of freedom from a lammps DUMP file (from the stdin) -and construct a new DATA file (to the stdout). -A reference DATA file is needed (argument). - - basic usage -./dump2data.py orig_file.data < dump.lammpstrj > new_file.data - (This extract last frame, uses "full" atom_style.) - - options: -./dump2data.py [-t t -atomstyle style] orig.data < dump.lammpstrj > new.data - -""" - -# Authors: Andrew Jewett -# License: New BSD License -# Copyright (c) 2014 -# All rights reserved. - -g_program_name = 'dump2data.py' -g_date_str = '2017-9-12' -g_version_str = '0.54.1' - -import sys -from collections import defaultdict -from operator import itemgetter, attrgetter - - -class InputError(Exception): - - def __init__(self, err_msg): - self.err_msg = err_msg - - def __str__(self): - return self.err_msg - - -def ErrorLeader(infile, lineno): - return '\"' + infile + '\", line ' + str(lineno) + ': ' - - -class MiscSettings(object): - - def __init__(self): - self.tstart = None - self.tstop = None - self.timestep_str = '' - self.last_frame = False - self.center_frame = False - self.output_format = 'data' - self.input_format = 'dump' - self.multi = True - self.skip_interval = 1 - self.scale = None - - -class AtomStyleSettings(object): - - def __init__(self): - # The following new member data indicate which columns store - # LAMMPS-specific information. - # The next 6 members store keep track of the different columns - # of the "Atoms" section of a LAMMPS data file: - self.column_names = [] # <--A list of column names (optional) - # <--A triplet of integers indicating which columns store coordinate data - self.i_coords = [] - # self.ii_coords= [] #<--A list of triplets of column indexes storing - # coordinate data - self.ii_vects = [] # <--A list of triplets of column indexes storing directional data - # (such as dipole or ellipsoid orientations) - self.i_atomid = None # <--An integer indicating which column has the atomid - self.i_atomtype = None # <--An integer indicating which column has the atomtype - self.i_molid = None # <--An integer indicating which column has the molid, if applicable - - -class DataSettings(AtomStyleSettings): - - def __init__(self): - AtomStyleSettings.__init__(self) - self.contents = '' - self.file_name = '' - - -# Atom Styles in LAMMPS as of 2011-7-29 -g_style_map = {'angle': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], - 'atomic': ['atom-ID', 'atom-type', 'x', 'y', 'z'], - 'body': ['atom-ID', 'atom-type', 'bodyflag', 'mass', 'x', 'y', 'z'], - 'bond': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], - 'charge': ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z'], - 'dipole': ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z', 'mux', 'muy', 'muz'], - 'dpd': ['atom-ID', 'atom-type', 'theta', 'x', 'y', 'z'], - 'electron': ['atom-ID', 'atom-type', 'q', 'spin', 'eradius', 'x', 'y', 'z'], - 'ellipsoid': ['atom-ID', 'atom-type', 'x', 'y', 'z', 'quatw', 'quati', 'quatj', 'quatk'], - 'full': ['atom-ID', 'molecule-ID', 'atom-type', 'q', 'x', 'y', 'z'], - 'line': ['atom-ID', 'molecule-ID', 'atom-type', 'lineflag', 'density', 'x', 'y', 'z'], - 'meso': ['atom-ID', 'atom-type', 'rho', 'e', 'cv', 'x', 'y', 'z'], - 'molecular': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], - 'peri': ['atom-ID', 'atom-type', 'volume', 'density', 'x', 'y', 'z'], - 'smd': ['atom-ID', 'atom-type', 'molecule-ID' 'volume', 'mass', 'kernel-radius', 'contact-radius', 'x', 'y', 'z'], - 'sphere': ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z'], - 'template': ['atom-ID', 'molecule-ID', 'template-index', 'template-atom', 'atom-type', 'x', 'y', 'z'], - 'tri': ['atom-ID', 'molecule-ID', 'atom-type', 'triangleflag', 'density', 'x', 'y', 'z'], - 'wavepacket': ['atom-ID', 'atom-type', 'charge', 'spin', 'eradius', 'etag', 'cs_re', 'cs_im', 'x', 'y', 'z'], - 'hybrid': ['atom-ID', 'atom-type', 'x', 'y', 'z'], - # The following styles were removed from LAMMPS as of 2012-3 - 'colloid': ['atom-ID', 'atom-type', 'x', 'y', 'z'], - 'granular': ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z']} - - -def AtomStyle2ColNames(atom_style_string): - - atom_style_string = atom_style_string.strip() - if len(atom_style_string) == 0: - raise InputError('Error(dump2data): Invalid atom_style\n' - ' (The atom_style command was followed by an empty string.)\n') - atom_style_args = atom_style_string.split() - atom_style = atom_style_args[0] - - hybrid_args = atom_style_args[1:] - - if (atom_style not in g_style_map): - if (len(atom_style_args) >= 2): - # If the atom_style_string includes at least 2 words, then we - # interpret this as a list of the individual column names - return atom_style_args - else: - raise InputError( - 'Error(dump2data): Unrecognized atom_style: \"' + atom_style + '\"\n') - - if (atom_style != 'hybrid'): - return g_style_map[atom_style] - else: - column_names = ['atom-ID', 'atom-type', 'x', 'y', 'z'] - if (len(hybrid_args) == 0): - raise InputError( - 'Error(dump2data): atom_style hybrid must be followed by a sub_style.\n') - for sub_style in hybrid_args: - if (sub_style not in g_style_map): - raise InputError( - 'Error(dump2data): Unrecognized atom_style: \"' + sub_style + '\"\n') - for cname in g_style_map[sub_style]: - if cname not in column_names: - column_names.append(cname) - - return column_names - - -def ColNames2AidAtypeMolid(column_names): - # Because of the diversity of ways that these - # numbers are referred to in the LAMMPS documentation, - # we have to be flexible and allow the user to refer - # to these quantities in a variety of ways. - # Hopefully this covers everything: - - i_atomid = None - if 'atom-ID' in column_names: - i_atomid = column_names.index('atom-ID') - elif 'atom−ID' in column_names: # (− is the character used in the manual) - i_atomid = column_names.index('atom−ID') - elif 'atomID' in column_names: - i_atomid = column_names.index('atomID') - elif 'atomid' in column_names: - i_atomid = column_names.index('atomid') - elif 'id' in column_names: - i_atomid = column_names.index('id') - elif 'atom' in column_names: - i_atomid = column_names.index('atom') - elif '$atom' in column_names: - i_atomid = column_names.index('$atom') - else: - raise InputError( - 'Error(dump2data): List of column names lacks an \"atom-ID\"\n') - - i_atomtype = None - if 'atom-type' in column_names: - i_atomtype = column_names.index('atom-type') - elif 'atom−type' in column_names: # (− hyphen character used in manual) - i_atomtype = column_names.index('atom−type') - elif 'atomtype' in column_names: - i_atomtype = column_names.index('atomtype') - elif 'type' in column_names: - i_atomtype = column_names.index('type') - elif '@atom' in column_names: - i_atomtype = column_names.index('@atom') - else: - raise InputError( - 'Error(dump2data): List of column names lacks an \"atom-type\"\n') - - i_molid = None - if 'molecule-ID' in column_names: - i_molid = column_names.index('molecule-ID') - elif 'molecule−ID' in column_names: # (− hyphen character used in manual) - i_molid = column_names.index('molecule−ID') - elif 'moleculeID' in column_names: - i_molid = column_names.index('moleculeID') - elif 'moleculeid' in column_names: - i_molid = column_names.index('moleculeid') - elif 'molecule' in column_names: - i_molid = column_names.index('molecule') - elif 'molID' in column_names: - i_molid = column_names.index('molID') - elif 'molid' in column_names: - i_molid = column_names.index('molid') - elif 'mol' in column_names: - i_molid = column_names.index('mol') - elif '$mol' in column_names: - i_molid = column_names.index('$mol') - else: - pass # some atom_types do not have a valid molecule-ID - - return i_atomid, i_atomtype, i_molid - - -def ColNames2Coords(column_names): - """ Which of the columns correspond to coordinates - which must be transformed using rigid-body - (affine: rotation + translation) transformations? - This function outputs a list of lists of triplets of integers. - - """ - i_x = None - i_y = None - i_z = None - if 'x' in column_names: - i_x = column_names.index('x') - if 'y' in column_names: - i_y = column_names.index('y') - if 'z' in column_names: - i_z = column_names.index('z') - if (((i_x != None) != (i_y != None)) or - ((i_y != None) != (i_z != None)) or - ((i_z != None) != (i_x != None))): - raise InputError( - 'Error(dump2data): columns must include \"x\", \"y\", and \"z\".\n') - return [[i_x, i_y, i_z]] - - -def ColNames2Vects(column_names): - """ Which of the columns correspond to coordinates - which must be transformed using rotations? - Some coordinates like dipole moments and - ellipsoid orientations should only be rotated - (not translated). - This function outputs a list of lists of triplets of integers. - - """ - vects = [] - i_mux = None - i_muy = None - i_muz = None - if 'mux' in column_names: - i_mux = column_names.index('mux') - if 'muy' in column_names: - i_muy = column_names.index('muy') - if 'muz' in column_names: - i_muz = column_names.index('muz') - if (((i_mux != None) != (i_muy != None)) or - ((i_muy != None) != (i_muz != None)) or - ((i_muz != None) != (i_mux != None))): - raise InputError( - 'Error(dump2data): custom atom_style list must define mux, muy, and muz or none.\n') - if i_mux != None: - vects.append([i_mux, i_muy, i_muz]) - i_quati = None - i_quatj = None - i_quatk = None - if 'quati' in column_names: - i_quati = column_names.index('quati') - if 'quatj' in column_names: - i_quatj = column_names.index('quatj') - if 'quatk' in column_names: - i_quatk = column_names.index('quatk') - if (((i_quati != None) != (i_quatj != None)) or - ((i_quatj != None) != (i_quatk != None)) or - ((i_quatk != None) != (i_quati != None))): - raise InputError( - 'Error(dump2data): custom atom_style list must define quati, quatj, and quatk or none.\n') - if i_quati != None: - vects.append([i_quati, i_quatj, i_quatk]) - return vects - - -def ParseArgs(argv, - misc_settings, - data_settings, - warning_strings=None): - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by this program. - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom_style') or - (argv[i].lower() == '-atom-style')): - in_init = [] - if i + 1 >= len(argv): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - data_settings.column_names = AtomStyle2ColNames(argv[i + 1]) - sys.stderr.write(' \"Atoms\" column format:\n') - sys.stderr.write( - ' ' + (' '.join(data_settings.column_names)) + '\n') - - # ColNames2Coords() and ColNames2Vects() generate lists of - # triplets of integers, storing the column numbers containing - # x, y, and z coordinate values, and vx,vy,vz direction vectors. - data_settings.ii_vects = ColNames2Vects(data_settings.column_names) - ii_coords = ColNames2Coords(data_settings.column_names) - # This program assumes that there is only one coordinate triplet - # (x,y,z) for each atom. Hence we assume that len(ii_coords)==1 - assert(len(ii_coords) == 1) - data_settings.i_coords = ii_coords[0] - - # Now figure out which columns correspond to atomid, atomtype, - # molid - data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid( - data_settings.column_names) - del(argv[i:i + 2]) - - elif (argv[i].lower() == '-icoord'): - if i + 1 >= len(argv): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers\n' - ' corresponding to column numbers for coordinates in\n' - ' the \"Atoms\" section of a LAMMPS data file.\n') - ilist = argv[i + 1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers.\n' - ' This is usually a list of 3 intebers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - - #ii_coords = [] - # for i in range(0, len(ilist)/3): - # cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1] - # ii_coords.append(cols) - # if ((len(ii_coords) != 0) or (len(ii_coords[0]) != 3)): - # raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n') - - data_settings.i_coords = ilist - if (len(i_coords) != 3): - raise InputError('Error(dump2data): Argument \"' + - argv[i] + '\" must be followed by exactly 3 integers.\n') - - data_settings.i_coords = ii_coords[0] - - del(argv[i:i + 2]) - - elif (argv[i].lower() == '-ivect'): - if i + 1 >= len(argv): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers\n' - ' corresponding to column numbers for direction vectors in\n' - ' the \"Atoms\" section of a LAMMPS data file.\n') - ilist = argv[i + 1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers.\n' - ' This is usually a list of 3 intebers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - - data_settings.ii_vects = [] - for i in range(0, len(ilist) / 3): - cols = [ilist[3 * i] + 1, ilist[3 * i + 1] + - 1, ilist[3 * i + 2] + 1] - setting.ii_vects.append(cols) - # This should override any earlier settings as a result of the - # -atomstyle argument. So you can specify a custom list of column - # names using -atomstyle "list of column names", and then afterwards - # specify which of these columns correspond to direction vectors - # using the "-ivect" command line argument later on. - # This way, in theory you should be able to read columns from - # new custom atom-styles that have not been invented yet. - # (Although I haven't tested this.) - - del(argv[i:i + 2]) - # i_atomid is not really needed for this program, but I load it anyway - elif ((argv[i].lower() == '-iatomid') or - (argv[i].lower() == '-iid') or - (argv[i].lower() == '-iatom-id')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the atom id number (typically 1).\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomid = int(argv[i + 1]) - 1 - del(argv[i:i + 2]) - # i_atomtype is not really needed for this program, but I load it - # anyway - elif ((argv[i].lower() == '-iatomtype') or - (argv[i].lower() == '-itype') or - (argv[i].lower() == '-iatom-type')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the atom type.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomtype = int(argv[i + 1]) - 1 - del(argv[i:i + 2]) - # i_molid is not really needed for this program, but I load it anyway - elif ((argv[i].lower() == '-imolid') or - (argv[i].lower() == '-imol') or - (argv[i].lower() == '-imol-id') or - (argv[i].lower() == '-imoleculeid') or - (argv[i].lower() == '-imolecule-id')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the molecule id number.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - del(argv[i:i + 2]) - # Which frame do we want? - elif (argv[i].lower() == '-t'): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer indicating\n' - ' the frame you want to extract from the dump file (trajectory).\n' - ' This integer should match the timestep corresponding to the frame\n' - ' whose coordinates you wish to extract.\n') - misc_settings.timestep_str = argv[i + 1] - del(argv[i:i + 2]) - misc_settings.multi = False - misc_settings.last_frame = False - - elif (argv[i].lower() == '-tstart'): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer indicating\n' - ' the first frame you want to extract from the dump file (trajectory).\n' - ' This integer should match the timestep corresponding to the frame\n' - ' (after which) you wish to extract coordinates.\n') - misc_settings.tstart = float(argv[i + 1]) - del(argv[i:i + 2]) - misc_settings.multi = True - - elif (argv[i].lower() == '-tstop'): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an number indicating\n' - ' the first frame you want to extract from the dump file (trajectory).\n' - ' Frames after this timestep will be ignored.\n') - misc_settings.tstop = float(argv[i + 1]) - del(argv[i:i + 2]) - misc_settings.multi = True - - elif (argv[i].lower() == '-center'): - misc_settings.center_frame = True - del(argv[i:i + 1]) - - elif ((argv[i].lower() == '-raw') or (argv[i].lower() == '-rawout')): - misc_settings.output_format = 'raw' - del(argv[i:i + 1]) - - elif (argv[i].lower() == '-rawin'): - misc_settings.input_format = 'raw' - misc_settings.multi = False - del(argv[i:i + 1]) - - elif ((argv[i].lower() == '-xyz') or (argv[i].lower() == '-xyzout')): - misc_settings.output_format = 'xyz' - del(argv[i:i + 1]) - - elif (argv[i].lower() == '-xyzin'): - misc_settings.input_format = 'xyz' - misc_settings.multi = False - del(argv[i:i + 1]) - - elif (argv[i].lower() == '-multi'): - misc_settings.multi = True - del(argv[i:i + 1]) - - elif (argv[i].lower() == '-last'): - misc_settings.last_frame = True - misc_settings.multi = False - del(argv[i:i + 1]) - - elif (argv[i].lower() == '-interval'): - misc_settings.skip_interval = int(argv[i + 1]) - del(argv[i:i + 2]) - - elif (argv[i].lower() == '-scale'): - misc_settings.scale = float(argv[i + 1]) - del(argv[i:i + 2]) - - elif ((argv[i][0] == '-') and (__name__ == "__main__")): - raise InputError( - 'Error(dump2data): Unrecogized command line argument \"' + argv[i] + '\"\n') - else: - i += 1 - - usage_examples = \ - """ Typical usage: -dump2data.py orig_file.data < dump.lammpstrj > new_file.data - (This extracts last frame, uses "full" atom_style.) - Additional options: -dump2data.py -t t -atomstyle style orig.data < dump.lammpstrj > new.data -""" - - # if __name__ == "__main__": - - if (len(argv) > 2): - # if there are more than 2 remaining arguments, - # AND - # no other function will process the remaining argument list - # (ie. if __name__ == "__main__") - # THEN - raise InputError(' ----\n' - 'ERROR(dump2data): You have too many arguments (or unrecognized arguments):\n' - ' \"' + (' '.join(argv)) + '\"\n' - ' ----\n' - + usage_examples) - elif (len(argv) < 2): - if misc_settings.output_format == 'data': - raise InputError(' ----\n' - 'ERROR(dump2data): Problem with argument list:\n' - ' Expected a LAMMPS .data file as an argument.\n' - ' ----\n' - + usage_examples) - else: - in_data_file = open(argv[1], 'r') - data_settings.file_name = argv[1] - data_settings.contents = in_data_file.readlines() - in_data_file.close() - - # end of if-then statement for "if __name__ == "__main__"" - - if len(data_settings.i_coords) == 0: - if warning_strings != None: - warning_strings.append( - 'WARNING(dump2data): atom_style unknown. (Use -atomstyle style. Assuming \"full\")') - warn_atom_style_unspecified = True - # The default atom_style is "full" - data_settings.column_names = AtomStyle2ColNames('full') - ii_coords = ColNames2Coords(data_settings.column_names) - # This program assumes that there is only one coordinate triplet - # (x,y,z) for each atom. Hence we assume that len(ii_coords)==1 - assert(len(ii_coords) == 1) - data_settings.i_coords = ii_coords[0] - data_settings.ii_vects = ColNames2Vects(data_settings.column_names) - data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid( - data_settings.column_names) - - # sys.stderr.write('########################################################\n' - # '## WARNING: atom_style unspecified ##\n' - # '## --> \"Atoms\" column data has an unknown format. ##\n' - # '## Assuming atom_style = \"full\" ##\n' - # '########################################################\n' - # '## To specify the \"Atoms\" column format you can: ##\n' - # '## 1) Use the -atom_style \"STYLE\" argument ##\n' - # '## where \"STYLE\" is a string indicating a LAMMPS ##\n' - # '## atom_style, including hybrid styles.(Standard ##\n' - # '## atom styles defined in 2011 are supported.) ##\n' - # '## 2) Use the -atom_style \"COL_LIST\" argument ##\n' - # '## where \"COL_LIST" is a quoted list of strings ##\n' - # '## indicating the name of each column. ##\n' - # '## Names \"x\",\"y\",\"z\" are interpreted as ##\n' - # '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n' - # '## and \"quati\",\"quatj\",\"quatk\" are ##\n' - # '## interpreted as direction vectors. ##\n' - # '## 3) Use the -icoord \"cx cy cz...\" argument ##\n' - # '## where \"cx cy cz\" is a list of integers ##\n' - # '## indicating the column numbers for the x,y,z ##\n' - # '## coordinates of each atom. ##\n' - # '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n' - # '## where \"cmux cmuy cmuz...\" is a list of ##\n' - # '## integers indicating the column numbers for ##\n' - # '## the vector that determines the direction of a ##\n' - # '## dipole or ellipsoid (ie. a rotateable vector).##\n' - # '## (More than one triplet can be specified. The ##\n' - # '## number of entries must be divisible by 3.) ##\n' - # '## 5) Include a ##\n' - # '## write(\"in_init.txt\"){atom_style ...} ##\n' - # '## statement in your .ttree file. ##\n' - # '########################################################\n') - - -def GetIntAtomID(pair): - return int(pair[0]) - - -def WriteFrameToData(out_file, - descr_str, - misc_settings, - data_settings, - dump_column_names, - natoms, - coords, - coords_ixiyiz, - vects, - velocities, - atomtypes, - molids, - xlo_str, xhi_str, - ylo_str, yhi_str, - zlo_str, zhi_str, - xy_str, xz_str, yz_str): - """ - Open a data file. Read the LAMMPS DATA file line by line. - When the line contains information which is also in the dump file, - replace that information with information from the dump file. - (Information from a dump file is stored in the arguments to this function.) - The resulting file also has LAMMPS DATA format. - - """ - - section = '' - firstline = True - for line in data_settings.contents: - ic = line.find('#') - if ic != -1: - line = line[:ic] - line = line.strip() - - if firstline: # Construct a new descriptive header line: - if descr_str != None: - line = descr_str - firstline = False - - if (len(line) > 0): - # The initial section (section='') is assumed to be - # the "LAMMPS Description" section. This is where the - # box boundaries are specified. - if section == '': - tokens = line.split() - if ((len(tokens) >= 2) and - ((tokens[-2] == 'xlo') and (tokens[-1] == 'xhi')) and - ((xlo_str != None) and (xhi_str != None))): - tokens[0] = xlo_str - tokens[1] = xhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 2) and - ((tokens[-2] == 'ylo') and (tokens[-1] == 'yhi')) and - ((ylo_str != None) and (yhi_str != None))): - tokens[0] = ylo_str - tokens[1] = yhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 2) and - ((tokens[-2] == 'zlo') and (tokens[-1] == 'zhi')) and - ((zlo_str != None) and (zhi_str != None))): - tokens[0] = zlo_str - tokens[1] = zhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 3) and - ((tokens[-3] == 'xy') and - (tokens[-2] == 'xz') and - (tokens[-1] == 'yz')) and - ((xy_str != None) and - (xz_str != None) and - (yz_str != None))): - tokens[0] = xy_str - tokens[1] = xz_str - tokens[2] = yz_str - line = ' '.join(tokens) - if (line in set(['Masses', 'Velocities', 'Atoms', - 'Bond Coeffs', 'Angle Coeffs', - 'Dihedral Coeffs', 'Improper Coeffs', - 'Bonds', 'Angles', 'Dihedrals', 'Impropers'])): - section = line - else: - if (section == 'Atoms'): - tokens = line.split() - atomid = tokens[0] - - # update the atomtype and molID - # (which may change during the simulation) - if atomtypes: - tokens[data_settings.i_atomtype] = atomtypes[atomid] - if molids and data_settings.i_molid: - tokens[data_settings.i_molid] = molids[atomid] - - if atomid in coords: - # Loop over all of the vector degrees of - # freedom of the particle, excluding coords - # (for example: mu_x, mu_y, mu_z, - # or quat_i, quat_j, quat_k) - # In principle, depending on the atom_style, - # there could be multiple vectors per atom. - for I in range(0, len(data_settings.ii_vects)): - i_vx = data_settings.ii_vects[I][0] - i_vy = data_settings.ii_vects[I][1] - i_vz = data_settings.ii_vects[I][2] - if atomid in vects: - vxvyvz = vects[atomid][I] - assert((type(vxvyvz) is tuple) and - (len(vxvyvz) == 3)) - if ((i_vx >= len(tokens)) or - (i_vy >= len(tokens)) or - (i_vz >= len(tokens))): - raise InputError('Error(dump2data): Atom style incompatible with data file.\n' - ' Specify the atom_style using -atomstyle style.\n') - - # Replace the vector components with numbers - # from the dump file - tokens[i_vx] = vxvyvz[0] - tokens[i_vy] = vxvyvz[1] - tokens[i_vz] = vxvyvz[2] - - else: - if (dump_column_names and - (data_settings.column_names[ - i_vx] not in dump_column_names)): - raise InputError('Error(dump2data): You have a vector coordinate in your DATA file named \"' + data_settings.column_names[i_vx] + '\"\n' - ' However there are no columns with this name in your DUMP file\n' - ' (or the column was not in the expected place).\n' - ' Hence, the atom styles in the dump and data files do not match.') - - # Now loop over the coordinates of each atom. - # for I in range(0,len(data_settings.ii_coords)): - # xyz = coords[atomid][I] - # THIS LOOP IS SILLY. - # EACH ATOM ONLY HAS ONE SET OF X,Y,Z - # COORDINATES. COMMENTING OUT THIS LOOP: - # i_x = data_settings.ii_coords[I][0] - # i_y = data_settings.ii_coords[I][1] - # i_z = data_settings.ii_coords[I][2] - # USING THIS INSTEAD: - - xyz = coords[atomid] - i_x = data_settings.i_coords[0] - i_y = data_settings.i_coords[1] - i_z = data_settings.i_coords[2] - if ((i_x >= len(tokens)) or - (i_y >= len(tokens)) or - (i_z >= len(tokens))): - raise InputError('Error(dump2data): Atom style incompatible with data file.\n' - ' Specify the atom_style using -atomstyle style.\n') - # Replace the coordinates with coordinates from - # the dump file into tokens[i_x]... - tokens[i_x] = str(xyz[0]) - tokens[i_y] = str(xyz[1]) - tokens[i_z] = str(xyz[2]) - - # Are there there any integer coords - # (ix, iy, iz) in the dump file? - if coords_ixiyiz[atomid]: - assert(len(coords_ixiyiz[atomid]) == 3) - # Integer coords stored in the DATA file too? - if len(tokens) == (len(data_settings.column_names) + 3): - # Then replace the last 3 columns of the - # line in the data file with: ix iy iz - tokens[-3] = coords_ixiyiz[atomid][0] - tokens[-2] = coords_ixiyiz[atomid][1] - tokens[-1] = coords_ixiyiz[atomid][2] - else: - if (not misc_settings.center_frame): - # Append them to the end of the line: - tokens.append(coords_ixiyiz[atomid][0]) - tokens.append(coords_ixiyiz[atomid][1]) - tokens.append(coords_ixiyiz[atomid][2]) - - # Now finally paste all the tokens together: - line = ' '.join(tokens) - - elif (section == 'Velocities'): - tokens = line.split() - atomid = tokens[0] - if atomid in velocities: - - vxvyvz = velocities[atomid] - if len(tokens) < 4: - raise InputError( - 'Error(dump2data): Not enough columns in the \"Velocities\" file.\n') - # Replace the coordinates with coordinates from - # the dump file into tokens[i_x]... - tokens[1] = str(vxvyvz[0]) - tokens[2] = str(vxvyvz[1]) - tokens[3] = str(vxvyvz[2]) - - # Now finally paste all the tokens together: - line = ' '.join(tokens) - - out_file.write(line + '\n') - - return - - -def main(): - sys.stderr.write(g_program_name + ' v' + - g_version_str + ' ' + g_date_str + ' ') - # if sys.version < '3': - # sys.stderr.write(' (python version < 3)\n') - # else: - sys.stderr.write('\n') - - try: - data_settings = DataSettings() - misc_settings = MiscSettings() - warning_strings = [] - ParseArgs(sys.argv, - misc_settings, - data_settings, - warning_strings) - - # Open the lammps dump file (trajectory file) - # Skip to the line containing the correct frame/timestep. - # (this is the last frame by default). - # Read the "BOX BOUNDS" and the "ATOMS" sections. - # Store the x,y,z coordinates in the "coords" associative array - # (indexed by atom id, which could be non-numeric in general). - - section = '' - - #coords = defaultdict(list) - #coords_ixiyiz = defaultdict(list) - #vects = defaultdict(list) - #xlo_str = xhi_str = ylo_str = yhi_str = zlo_str = zhi_str = None - #xy_str = xz_str = yz_str = None - #natoms = -1 - #timestep_str = '' - - frame_coords = defaultdict(list) - frame_coords_ixiyiz = defaultdict(list) - frame_vects = defaultdict(list) - frame_velocities = defaultdict(list) - frame_atomtypes = defaultdict(list) - frame_molid = defaultdict(list) - frame_xlo_str = frame_xhi_str = None - frame_ylo_str = frame_yhi_str = None - frame_zlo_str = frame_zhi_str = None - frame_xy_str = frame_xz_str = frame_yz_str = None - frame_natoms = -1 - frame_timestep_str = '' - i_atomid = i_atomtype = i_molid = -1 - i_x = i_y = i_z = i_xu = i_yu = i_zu = -1 - i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1 - - dump_column_names = [] - - #num_frames_in = -1 - num_frames_out = 0 - finished_reading_frame = False - read_last_frame = False - - #in_coord_file = open('tmp_atom_coords.dat','r') - in_coord_file = sys.stdin - - while True: - - line = in_coord_file.readline() - if line == '': # if EOF - if len(frame_coords) > 0: - finished_reading_frame = True - read_last_frame = True - - line = line.strip() - if (line.find('ITEM:') == 0): - section = line - if (section.find('ITEM: ATOMS ') == 0): - dump_column_names = line[12:].split() - i_atomid, i_atomtype, i_molid = \ - ColNames2AidAtypeMolid(dump_column_names) - #ii_coords = ColNames2Coords(dump_column_names) - - x_already_unwrapped = False - y_already_unwrapped = False - z_already_unwrapped = False - - if 'x' in dump_column_names: - i_x = dump_column_names.index('x') - elif 'xu' in dump_column_names: - i_xu = dump_column_names.index('xu') - x_already_unwrapped = True - elif 'xs' in dump_column_names: - i_xs = dump_column_names.index('xs') - elif 'xsu' in dump_column_names: - i_xsu = dump_column_names.index('xsu') - x_already_unwrapped = True - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"x\" column.\n' + - ' (excerpt below)\n' + line) - - if 'y' in dump_column_names: - i_y = dump_column_names.index('y') - elif 'yu' in dump_column_names: - i_yu = dump_column_names.index('yu') - y_already_unwrapped = True - elif 'ys' in dump_column_names: - i_ys = dump_column_names.index('ys') - elif 'ysu' in dump_column_names: - i_ysu = dump_column_names.index('ysu') - y_already_unwrapped = True - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"y\" column.\n' + - ' (excerpt below)\n' + line) - - if 'z' in dump_column_names: - i_z = dump_column_names.index('z') - elif 'zu' in dump_column_names: - i_zu = dump_column_names.index('zu') - z_already_unwrapped = True - elif 'zs' in dump_column_names: - i_zs = dump_column_names.index('zs') - elif 'zsu' in dump_column_names: - i_zsu = dump_column_names.index('zsu') - z_already_unwrapped = True - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"z\" column.\n' + - ' (excerpt below)\n' + line) - - ii_vects = ColNames2Vects(dump_column_names) - if (len(ii_vects) != len(data_settings.ii_vects)): - raise InputError('Error(dump2data): atom styles in data and dump files differ.\n' - ' Some needed columns from the atom_styles are missing in the dump file.') - - i_ix = i_iy = i_iz = -1 - if 'ix' in dump_column_names: - i_ix = dump_column_names.index('ix') - if 'iy' in dump_column_names: - i_iy = dump_column_names.index('iy') - if 'iz' in dump_column_names: - i_iz = dump_column_names.index('iz') - - i_vx = i_vy = i_vz = -1 - if 'vx' in dump_column_names: - i_vx = dump_column_names.index('vx') - if 'vy' in dump_column_names: - i_vy = dump_column_names.index('vy') - if 'vz' in dump_column_names: - i_vz = dump_column_names.index('vz') - - elif (section.find('ITEM: BOX BOUNDS') == 0): - avec = [1.0, 0.0, 0.0] - bvec = [0.0, 1.0, 0.0] - cvec = [0.0, 0.0, 1.0] - - elif (section.find('ITEM: TIMESTEP') == 0): - if len(frame_coords) > 0: - finished_reading_frame = True - - elif ((len(line) > 0) and (line[0] != '#')): - if (section.find('ITEM: TIMESTEP') == 0): - finished_reading_frame = False - frame_timestep_str = line - frame_coords = defaultdict(list) - frame_coords_ixiyiz = defaultdict(list) - frame_vects = defaultdict(list) - frame_velocities = defaultdict(list) - frame_atomtypes = defaultdict(list) - frame_molids = defaultdict(list) - frame_xlo_str = frame_xhi_str = None - frame_ylo_str = frame_yhi_str = None - frame_zlo_str = frame_zhi_str = None - frame_xy_str = frame_xz_str = frame_yz_str = None - - elif (section == 'ITEM: NUMBER OF ATOMS'): - frame_natoms = int(line) - - elif (section.find('ITEM: BOX BOUNDS') == 0): - is_triclinic = (section.find('xy xz yz') == 0) - - tokens = line.split() - if not frame_xlo_str: - assert(not frame_xhi_str) - frame_xlo_str = tokens[0] - frame_xhi_str = tokens[1] - avec[0] = float(frame_xhi_str) - float(frame_xlo_str) - if (is_triclinic and (len(tokens) > 2)): - frame_xy_str = tokens[2] - bvec[0] = float(frame_xy_str) - # See http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - # sys.stderr.write('avec='+str(avec)+'\n') - - elif not frame_ylo_str: - assert(not frame_yhi_str) - frame_ylo_str = tokens[0] - frame_yhi_str = tokens[1] - bvec[1] = float(frame_yhi_str) - float(frame_ylo_str) - if (is_triclinic and (len(tokens) > 2)): - frame_xz_str = tokens[2] - cvec[0] = float(frame_xz_str) - # See http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - # sys.stderr.write('bvec='+str(bvec)+'\n') - - elif not frame_zlo_str: - assert(not frame_zhi_str) - frame_zlo_str = tokens[0] - frame_zhi_str = tokens[1] - cvec = [0.0, 0.0, float( - frame_zhi_str) - float(frame_zlo_str)] - if (is_triclinic and (len(tokens) > 2)): - frame_yz_str = tokens[2] - cvec[1] = float(frame_yz_str) - # See http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - # sys.stderr.write('cvec='+str(cvec)+'\n') - - elif (section.find('ITEM: ATOMS') == 0): - tokens = line.split() - atomid = tokens[i_atomid] - atomtype = tokens[i_atomtype] - frame_atomtypes[atomid] = atomtype - if i_molid: - molid = tokens[i_molid] - frame_molids[atomid] = molid - - if ((i_x != -1) and (i_y != -1) and (i_z != -1)): - x = float(tokens[i_x]) # i_x determined above - y = float(tokens[i_y]) - z = float(tokens[i_z]) - - elif ((i_xu != -1) and (i_yu != -1) and (i_zu != -1)): - x = float(tokens[i_xu]) # i_x determined above - y = float(tokens[i_yu]) - z = float(tokens[i_zu]) - - elif ((i_xs != -1) and (i_ys != -1) and (i_zs != -1)): - xs = float(tokens[i_xs]) # i_xs determined above - ys = float(tokens[i_ys]) - zs = float(tokens[i_zs]) - - x = float(xlo_str) + xs * \ - avec[0] + ys * bvec[0] + zs * cvec[0] - y = float(ylo_str) + xs * \ - avec[1] + ys * bvec[1] + zs * cvec[1] - z = float(zlo_str) + xs * \ - avec[2] + ys * bvec[2] + zs * cvec[2] - - # avec, bvec, cvec described here: - # http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - - elif ((i_xsu != -1) and (i_ysu != -1) and (i_zsu != -1)): - xsu = float(tokens[i_xsu]) # i_xs determined above - ysu = float(tokens[i_ysu]) - zsu = float(tokens[i_zsu]) - - x = float(xlo_str) + xsu * \ - avec[0] + ysu * bvec[0] + zsu * cvec[0] - y = float(ylo_str) + xsu * \ - avec[1] + ysu * bvec[1] + zsu * cvec[1] - z = float(zlo_str) + xsu * \ - avec[2] + ysu * bvec[2] + zsu * cvec[2] - - # Now deal with ix, iy, iz - if (i_ix != -1) and (not x_already_unwrapped): - ix = int(tokens[i_ix]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', ix = '+str(ix)+', avec='+str(avec)+'\n') - x += ix * avec[0] - y += ix * avec[1] - z += ix * avec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - frame_coords_ixiyiz[atomid][0] = str(ix) - - if (i_iy != -1) and (not y_already_unwrapped): - iy = int(tokens[i_iy]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', iy = '+str(iy)+', bvec='+str(bvec)+'\n') - x += iy * bvec[0] - y += iy * bvec[1] - z += iy * bvec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - frame_coords_ixiyiz[atomid][1] = str(iy) - - if (i_iz != -1) and (not z_already_unwrapped): - iz = int(tokens[i_iz]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', iz = '+str(iz)+', cvec='+str(cvec)+'\n') - x += iz * cvec[0] - y += iz * cvec[1] - z += iz * cvec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - frame_coords_ixiyiz[atomid][2] = str(iz) - - #frame_coords[atomid] = [str(x), str(y), str(z)] - frame_coords[atomid] = [x, y, z] - - vx = 0.0 - vy = 0.0 - vz = 0.0 - if i_vx != -1: - vx = float(tokens[i_vx]) - if i_vy != -1: - vy = float(tokens[i_vy]) - if i_vz != -1: - vz = float(tokens[i_vz]) - - frame_velocities[atomid] = [vx, vy, vz] - - # NOTE: - # There can be multiple "vects" associated with each atom - # (for example, dipole moments, ellipsoid directions, etc..) - - if atomid not in frame_vects: - frame_vects[atomid] = [ - None for I in range(0, len(ii_vects))] - - for I in range(0, len(ii_vects)): - i_vx = ii_vects[I][0] - i_vy = ii_vects[I][1] - i_vz = ii_vects[I][2] - vx_str = tokens[i_vx] - vy_str = tokens[i_vy] - vz_str = tokens[i_vz] - - # Now the annoying part: - # Which vect is it (mux,muy,muz) or (quati,quatj,quatk)? - # The columns could be listed in a different order - # in the data file and in the dump file. - # Figure out which vector it is in the data file (stored - # in the integer "I_data") so that column names match. - name_vx = dump_column_names[i_vx] - name_vy = dump_column_names[i_vy] - name_vz = dump_column_names[i_vz] - i_vx_data = 0 - I_data = -1 - # This code is ugly and inneficient. - # I never want to touch this code again. (Hope it - # works) - while i_vx_data < len(data_settings.column_names): - if name_vx == data_settings.column_names[i_vx_data]: - I_data = 0 - while I_data < len(data_settings.ii_vects): - if ii_vects[I] == data_settings.ii_vects[I_data]: - break - I_data += 1 - - if (0 < I_data) and (I_data < len(data_settings.ii_vects)): - break - - i_vx_data += 1 - - if (0 <= I_data) and (I_data < len(data_settings.ii_vects)): - frame_vects[atomid][I_data] = ( - vx_str, vy_str, vz_str) - else: - raise InputError('Error(dump2data): You have a vector coordinate in your dump file named \"' + name_vx + '\"\n' - ' However there are no columns with this name in your data file\n' - ' (or the column was not in the expected place).\n' - ' Hence, the atom styles in the dump and data files do not match.') - - if finished_reading_frame: - - if misc_settings.scale != None: - for atomid in frame_coords: - for d in range(0, 3): - crd = float(frame_coords[atomid][d]) - frame_coords[atomid][d] = str( - crd * misc_settings.scale) - - if len(frame_coords) != frame_natoms: - err_msg = 'Number of lines in \"ITEM: ATOMS\" section disagrees with\n' \ - + ' \"ITEM: NUMBER OF ATOMS\" declared earlier in this file.\n' - raise InputError(err_msg) - - if misc_settings.center_frame: - cm = [0.0, 0.0, 0.0] - for atomid in frame_coords: - for d in range(0, 3): - cm[d] += float(frame_coords[atomid][d]) - for d in range(0, 3): - cm[d] /= float(len(frame_coords)) - for atomid in frame_coords: - for d in range(0, 3): - frame_coords[atomid][d] = "%.7g" % ( - float(frame_coords[atomid][d]) - cm[d]) - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - - if misc_settings.output_format != 'data': - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - - # if (num_frames_in == -1): - # if (misc_settings.timestep_str != ''): - # if (float(frame_timestep_str) >= - # float(misc_settings.timestep_str)): - # num_frames_in = 1 - # if not misc_settings.multi: - # read_last_frame = True - # else: - # num_frames_in = 1 - - # Should we write out the coordinates in this frame? - write_this_frame = False - - if misc_settings.multi: - - write_this_frame = True - if (misc_settings.tstart and - (int(frame_timestep_str) < misc_settings.tstart)): - write_this_frame = False - if (misc_settings.tstop and - (int(frame_timestep_str) > misc_settings.tstop)): - write_this_frame = False - read_last_frame = True - - if misc_settings.tstart: - tstart = misc_settings.tstart - else: - tstart = 0 - - if ((int(frame_timestep_str) - tstart) - % - misc_settings.skip_interval) != 0: - write_this_frame = False - - else: - if misc_settings.last_frame: - if read_last_frame: - write_this_frame = True - else: - assert(misc_settings.timestep_str) - if (int(frame_timestep_str) >= - int(misc_settings.timestep_str)): - write_this_frame = True - read_last_frame = True - - if write_this_frame: - - num_frames_out += 1 - - sys.stderr.write(' (writing frame ' + str(num_frames_out) + - ' at timestep ' + frame_timestep_str + ')\n') - - # Print the frame - # First check which format to output the data: - if misc_settings.output_format == 'raw': - # Print out the coordinates in simple 3-column text - # format - for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)): - if misc_settings.scale == None: - sys.stdout.write( - str(xyz[0]) + ' ' + str(xyz[1]) + ' ' + str(xyz[2]) + '\n') - else: - # Only convert to float and back if - # misc_settings.scale != None - sys.stdout.write(str(misc_settings.scale * float(xyz[0])) + ' ' + - str(misc_settings.scale * float(xyz[1])) + ' ' + - str(misc_settings.scale * float(xyz[2])) + '\n') - sys.stdout.write('\n') - - elif misc_settings.output_format == 'xyz': - # Print out the coordinates in simple 3-column text - # format - sys.stdout.write(str(len(frame_coords)) + '\n') - descr_str = 'LAMMPS data from timestep ' + frame_timestep_str - sys.stdout.write(descr_str + '\n') - for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)): - if misc_settings.scale == None: - sys.stdout.write(str(atomid) + ' ' + - str(xyz[0]) + ' ' + - str(xyz[1]) + ' ' + - str(xyz[2]) + '\n') - else: - # Only convert to float and back if - # misc_settings.scale != None - sys.stdout.write(str(atomid) + ' ' + - str(misc_settings.scale * float(xyz[0])) + ' ' + - str(misc_settings.scale * float(xyz[1])) + ' ' + - str(misc_settings.scale * float(xyz[2])) + '\n') - - else: - # Parse the DATA file specified by the user - # and replace appropriate lines or fields with - # the corresponding text from the DUMP file. - descr_str = 'LAMMPS data from timestep ' + frame_timestep_str - if misc_settings.multi and (misc_settings.output_format == 'data'): - out_file_name = data_settings.file_name + '.'\ - + str(num_frames_out) - sys.stderr.write( - ' (creating file \"' + out_file_name + '\")\n') - out_file = open(out_file_name, 'w') - else: - out_file = sys.stdout - - WriteFrameToData(out_file, - descr_str, - misc_settings, - data_settings, - dump_column_names, - frame_natoms, - frame_coords, - frame_coords_ixiyiz, - frame_vects, - frame_velocities, - frame_atomtypes, - frame_molids, - frame_xlo_str, frame_xhi_str, - frame_ylo_str, frame_yhi_str, - frame_zlo_str, frame_zhi_str, - frame_xy_str, frame_xz_str, frame_yz_str) - - # if misc_settings.multi: - # out_file.close() - - # if num_frames_in >= 0: - # num_frames_in += 1 - - if read_last_frame: - exit(0) - - for warning_str in warning_strings: - sys.stderr.write(warning_str + '\n') - - except (ValueError, InputError) as err: - sys.stderr.write('\n' + str(err) + '\n') - sys.exit(-1) - - return - - -if __name__ == '__main__': - main() diff --git a/tools/moltemplate/moltemplate/ettree.py b/tools/moltemplate/moltemplate/ettree.py deleted file mode 100755 index 20353a86ef..0000000000 --- a/tools/moltemplate/moltemplate/ettree.py +++ /dev/null @@ -1,580 +0,0 @@ -#!/usr/bin/env python - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2011, Regents of the University of California -# All rights reserved. - -""" -ettree.py - -ettree.py is an extension of the generic ttree.py program. -This version can understand and manipulate ttree-style templates which -are specialized for storing molecule-specific data for use in ESPresSo/TCL. - -The main difference between ettree.py and ttree.py is: -Unlike ttree.py, ettree.py understands rigid-body movement commands like -"rot()" and "move()" which allows it to reorient and move each copy -of a molecule to a new location. (ttree.py just ignores these commands. -Consequently ESPresSo/TCL input file (fragments) created with ttree.py have -invalid (overlapping) atomic coordinates and must be modified or aguemted -later (by loading atomic coordinates from a PDB file or an XYZ file). -ettree.py understands and can manipulate atomic coordinates. - -Additional ESPresSo/TCL-specific features may be added in the future. - -""" - -import sys - -# Problem: -# One of the python files I need is in a different git repository -# which is linked to the parent directory using "git subtree". -# The result of this is that he python code I need to access is in -# a directory which is outside the current one (in "../moltemplate/src") -# For now, I'm willing to resort to using a hack to import this file. - -import os, inspect -# use this if you want to include modules from a subfolder -# http://stackoverflow.com/questions/279237/import-a-module-from-a-relative-path -cmd_subfolder = os.path.realpath(os.path.abspath(os.path.join(os.path.split(inspect.getfile( inspect.currentframe() ))[0],"..","moltemplate","src"))) -if cmd_subfolder not in sys.path: - sys.path.insert(0, cmd_subfolder) - - -try: - from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ - StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ - PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ - WriteVarBindingsFile, StaticObj, InstanceObj, \ - BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render - from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \ - TemplateLexer - from .ettree_styles import espt_delim_atom_fields, \ - LinesWSlashes, SplitMultiDelims, SplitAtomLine, \ - iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID - from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ - LinTransform -except (ImportError, SystemError, ValueError): - # not installed as a package - from ttree import * - from ttree_lex import * - from ettree_styles import * - from ttree_matrix_stack import * - -try: - unicode -except NameError: - # Python 3 - basestring = unicode = str - - -data_atoms = 'Data Atoms' # <-- The name of the file/section storing Atom data. - - - -class EttreeSettings(BasicUISettings): - """ Currently EttreeSettings is identical to BasicUISettings. - Later on, if I find I need to add custom settings specific to ESPresSoTCL, - I will add them here. - (See "class LttreeSettings" in "lttree.py" for comparison.) - - """ - - def __init__(self, - user_bindings_x=None, - user_bindings=None, - order_method='by_command'): - - BasicUISettings.__init__(self, - user_bindings_x, - user_bindings, - order_method) - - - -def EttreeParseArgs(argv, settings): - """ - This function currently does nothing except invoke BasicUIParseArgs() - (and throw an error message if the user forgot to specify an file name). - Later on, if I think of some command-line arguments specific - to ESPresSo(tcl), then I will deal with them here. - (See the "LttreeParseArgs()" function in "lttree.py" for comparison.) - - """ - - BasicUIParseArgs(argv, settings) - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the ettree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i][0] == '-') and (__name__ == "__main__")): - #elif (__name__ == "__main__"): - raise InputError('Error('+__file__+'):\n' - 'Unrecogized command line argument \"'+argv[i]+'\"\n') - else: - i += 1 - - - if __name__ == "__main__": - - # Instantiate the lexer we will be using. - # (The lexer's __init__() function requires an openned file. - # Assuming __name__ == "__main__", then the name of that file should - # be the last remaining (unprocessed) argument in the argument list. - # Otherwise, then name of that file will be determined later by the - # python script which imports this module, so we let them handle it.) - - if len(argv) == 1: - raise InputError('Error: This program requires at least one argument\n' - ' the name of a file containing ttree template commands\n') - elif len(argv) == 2: - try: - # Parse text from the file named argv[1] - settings.lex.infile = argv[1] - settings.lex.instream = open(argv[1], 'r') - except IOError: - sys.stderr.write('Error: unable to open file\n' - ' \"'+argv[1]+'\"\n' - ' for reading.\n') - sys.exit(1) - del(argv[1:2]) - - else: - # if there are more than 2 remaining arguments, - problem_args = ['\"'+arg+'\"' for arg in argv[1:]] - raise InputError('Syntax Error('+__file__+'):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' '+(' '.join(problem_args))+'\n\n' - ' (The actual problem may be earlier in the argument list.\n' - ' If these arguments are source files, then keep in mind\n' - ' that this program can not parse multiple source files.)\n' - ' Check the syntax of the entire argument list.\n') - - - - - -def TransformAtomText(text, matrix): - """ Apply transformations to the coordinates and other vector degrees - of freedom stored in the atom declaration section. - This is the \"text\" argument. - The \"matrix\" stores the aggregate sum of combined transformations - to be applied. - - """ - - #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n') - - # lines = text.split('\n') <-- this does not work because a backslash at - # the end of a line can merge multiple lines - - lines = [line for line in LinesWSlashes(text)] # <-- handles backslashes - for i in range(0, len(lines)): - line = lines[i] - tokens = SplitAtomLine(line) - if len(tokens) > 0: - x0 = [0.0, 0.0, 0.0] - x = [0.0, 0.0, 0.0] - for icrd in iEsptAtomCoords(tokens): - coords_str = tokens[icrd].split() - for d in range(0,3): - x0[d] = float(coords_str[d]) - AffineTransform(x, matrix, x0) # x = matrix * x0 + b - for d in range(0,3): # ("b" is part of "matrix") - coords_str[d] = str(x[d]) - tokens[icrd] = ' '.join(coords_str) - - for ivect in iEsptAtomVects(tokens): - coords_str = tokens[ivect].split() - for d in range(0,3): - x0[d] = float(coords_str[d]) - LinearTransform(x, matrix, x0) # x = matrix * x0 - for d in range(0,3): - coords_str[d] = str(x[d]) - tokens[ivect] = ' '.join(coords_str) - line = ' '.join(tokens) - lines[i] = line - return '\n'.join(lines)+'\n' - - -# NOT IMPLEMENTED YET: -def CalcCM(text_Atoms, - text_Masses=None, - settings=None): - # FILL IN THE CONTENTS OF THIS FUNCTION LATER - xcm = [0.0, 0.0, 0.0] - return xcm - - - -def _ExecCommands(command_list, - index, - global_files_content, - settings, - matrix_stack, - current_scope_id=None, - substitute_vars=True): - """ - _ExecCommands(): - The argument "commands" is a nested list of lists of - "Command" data structures (defined in ttree.py). - - Carry out the write() and write_once() commands (which - write out the contents of the templates contain inside them). - Instead of writing the files, save their contents in a string. - - The argument "global_files_content" should be of type defaultdict(list) - It is an associative array whose key is a string (a filename) - and whose value is a lists of strings (of rendered templates). - - """ - files_content = defaultdict(list) - postprocessing_commands = [] - - while index < len(command_list): - command = command_list[index] - index += 1 - - # For debugging only - # sys.stderr.write(str(command)+'\n') - - if isinstance(command, PopCommand): - assert(current_scope_id != None) - if command.context_node == None: - command.context_node = current_scope_id - if isinstance(command, PopRightCommand): - matrix_stack.PopRight(which_stack = command.context_node) - elif isinstance(command, PopLeftCommand): - matrix_stack.PopLeft(which_stack = command.context_node) - else: - assert(False) - - elif isinstance(command, PushCommand): - assert(current_scope_id != None) - if command.context_node == None: - command.context_node = current_scope_id - # Some commands are post-processing commands, and must be - # carried out AFTER all the text has been rendered. For example - # the "movecm(0,0,0)" waits until all of the coordinates have - # been rendered, calculates the center-of-mass, and then applies - # a translation moving the center of mass to the origin (0,0,0). - # We need to figure out which of these commands need to be - # postponed, and which commands can be carried out now. - # ("now"=pushing transformation matrices onto the matrix stack). - # UNFORTUNATELY POSTPONING SOME COMMANDS MAKES THE CODE UGLY - transform_list = command.contents.split('.') - transform_blocks = [] - i_post_process = -1 - # Example: Suppose: - #command.contents = '.rot(30,0,0,1).movecm(0,0,0).rot(45,1,0,0).scalecm(2.0).move(-2,1,0)' - # then - #transform_list = ['rot(30,0,0,1)', 'movecm(0,0,0)', 'rot(45,1,0,0)', 'scalecm(2.0)', 'move(-2,1,0)'] - # Note: the first command 'rot(30,0,0,1)' is carried out now. - # The remaining commands are carried out during post-processing, - # (when processing the "ScopeEnd" command. - # - # We break up the commands into "blocks" separated by center- - # of-mass transformations ('movecm', 'rotcm', or 'scalecm') - # - # transform_blocks = ['.rot(30,0,0,1)', - # '.movecm(0,0,0).rot(45,1,0,0)', - # '.scalecm(2.0).move(-2,1,0)'] - - i = 0 - while i < len(transform_list): - transform_block = '' - while i < len(transform_list): - transform = transform_list[i] - i += 1 - if transform != '': - transform_block += '.' + transform - transform = transform.split('(')[0] - if ((transform == 'movecm') or - (transform == 'rotcm') or - (transform == 'scalecm')): - - #break - - raise InputError("Error: center-of-mass transformations are not yet implemented\n" - " Avoid using \""+transform+"()\" transformations.\n") - - transform_blocks.append(transform_block) - - if len(postprocessing_commands) == 0: - # The first block (before movecm, rotcm, or scalecm) - # can be executed now by modifying the matrix stack. - if isinstance(command, PushRightCommand): - matrix_stack.PushCommandsRight(transform_blocks[0].strip('.'), - command.srcloc, - which_stack=command.context_node) - elif isinstance(command, PushLeftCommand): - matrix_stack.PushCommandsLeft(transform_blocks[0].strip('.'), - command.srcloc, - which_stack=command.context_node) - # Everything else must be saved for later. - postprocessing_blocks = transform_blocks[1:] - else: - # If we already encountered a "movecm" "rotcm" or "scalecm" - # then all of the command blocks must be handled during - # postprocessing. - postprocessing_blocks = transform_blocks - - for transform_block in postprocessing_blocks: - assert(isinstance(block, basestring)) - if isinstance(command, PushRightCommand): - postprocessing_commands.append(PushRightCommand(transform_block, - command.srcloc, - command.context_node)) - elif isinstance(command, PushLeftCommand): - postprocessing_commands.append(PushLeftCommand(transform_block, - command.srcloc, - command.context_node)) - - - elif isinstance(command, WriteFileCommand): - - # --- Throw away lines containin references to deleted variables:--- - - # First: To edit the content of a template, - # you need to make a deep local copy of it - tmpl_list = [] - for entry in command.tmpl_list: - if isinstance(entry, TextBlock): - tmpl_list.append(TextBlock(entry.text, - entry.srcloc)) #, entry.srcloc_end)) - else: - tmpl_list.append(entry) - - - # --- Now throw away lines with deleted variables --- - - DeleteLinesWithBadVars(tmpl_list) - - # --- Now render the text --- - text = Render(tmpl_list, - substitute_vars) - - # ---- Coordinates of the atoms, must be rotated - # and translated after rendering. - # In addition, other vectors (dipoles, ellipsoid orientations) - # must be processed. - # This requires us to re-parse the contents of this text - # (after it has been rendered), and apply these transformations - # before passing them on to the caller. - if command.filename == data_atoms: - text = TransformAtomText(text, matrix_stack.M) - - files_content[command.filename].append(text) - - - elif isinstance(command, ScopeBegin): - - if isinstance(command.node, InstanceObj): - if ((command.node.children != None) and - (len(command.node.children) > 0)): - matrix_stack.PushStack(command.node) - - # "command_list" is a long list of commands. - # ScopeBegin and ScopeEnd are (usually) used to demarcate/enclose - # the commands which are issued for a single class or - # class instance. _ExecCommands() carries out the commands for - # a single class/instance. If we reach a ScopeBegin(), - # then recursively process the commands belonging to the child. - index = _ExecCommands(command_list, - index, - files_content, - settings, - matrix_stack, - command.node, - substitute_vars) - - elif isinstance(command, ScopeEnd): - if 'Data Atoms' in files_content: - for ppcommand in postprocessing_commands: - if 'Data Masses' in files_content: - pass - #xcm = CalcCM(files_content['Data Atoms'], - # files_content['Data Masses'], - # settings) - else: - pass - #xcm = CalcCM(files_content['Data Atoms']) - - if isinstance(ppcommand, PushRightCommand): - matrix_stack.PushCommandsRight(ppcommand.contents, - ppcommand.srcloc, - xcm, - which_stack=command.context_node) - elif isinstance(ppcommand, PushLeftCommand): - matrix_stack.PushCommandsLeft(ppcommand.contents, - ppcommand.srcloc, - xcm, - which_stack=command.context_node) - files_content['Data Atoms'] = \ - TransformAtomText(Files_content['Data Atoms'], - matrix_stack.M) - - for ppcommand in postprocessing_commands: - matrix_stack.Pop(which_stack = command.context_node) - #(same as PopRight()) - - if isinstance(command.node, InstanceObj): - if ((command.node.children != None) and - (len(command.node.children) > 0)): - matrix_stack.PopStack() - - # "ScopeEnd" means we're done with this class/instance. - break - - else: - assert(False) - # no other command types allowed at this point - - - # After processing the commands in this list, - # merge the templates with the callers template list - for file_name, tmpl_list in files_content.items(): - global_files_content[file_name] += \ - files_content[file_name] - - return index - - - -def ExecCommands(commands, - files_content, - settings, - substitute_vars=True): - - matrix_stack = MultiAffineStack() - - index = _ExecCommands(commands, - 0, - files_content, - settings, - matrix_stack, - None, - substitute_vars) - assert(index == len(commands)) - - - - -def WriteFiles(files_content, suffix='', write_to_stdout=True): - for file_name, str_list in files_content.items(): - if file_name != None: - out_file = None - if file_name == '': - if write_to_stdout: - out_file = sys.stdout - else: - out_file = open(file_name+suffix, 'a') - if out_file != None: - out_file.write(''.join(str_list)) - if file_name != '': - out_file.close() - - - -def main(): - """ - This is is a "main module" wrapper for invoking ettree.py - as a stand alone program. This program: - - 1)reads a ttree file, - 2)constructs a tree of class definitions (g_objectdefs) - 3)constructs a tree of instantiated class objects (g_objects), - 4)automatically assigns values to the variables, - 5)and carries out the "write" commands to write the templates a file(s). - - """ - g_program_name = 'ettree.py' - g_date_str = '2018-6-26' - g_version_str = '0.37.0' - - SimpleCounter.default_n0 = 0 # counters in Espresso begin at 0, not 1 - - ####### Main Code Below: ####### - sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') - sys.stderr.write('\n(python version '+str(sys.version)+')\n') - if sys.version < '2.6': - raise InputError('Error: Alas, you must upgrade to a newever version of python.') - - try: - - #settings = BasicUISettings() - #BasicUIParseArgs(sys.argv, settings) - settings = EttreeSettings() - EttreeParseArgs(sys.argv, settings) - - # Data structures to store the class definitionss and instances - g_objectdefs = StaticObj('', None) # The root of the static tree - # has name '' (equivalent to '/') - g_objects = InstanceObj('', None) # The root of the instance tree - # has name '' (equivalent to '/') - - # A list of commands to carry out - g_static_commands = [] - g_instance_commands = [] - - - BasicUI(settings, - g_objectdefs, - g_objects, - g_static_commands, - g_instance_commands) - - # Now, carry out the commands - # This involves rendering the templates and post-processing them. - - sys.stderr.write(' done\nbuilding templates...') - - files_content = defaultdict(list) - - ExecCommands(g_static_commands, - files_content, - settings, - False) - ExecCommands(g_instance_commands, - files_content, - settings, - False) - - # Erase the files that will be written to: - sys.stderr.write(' done\nwriting templates...') - EraseTemplateFiles(g_static_commands) - EraseTemplateFiles(g_instance_commands) - - # Write the files as templates - # (with the original variable names present) - WriteFiles(files_content, suffix=".template", write_to_stdout=False) - - # Write the files with the variables substituted by values - sys.stderr.write(' done\nbuilding and rendering templates...') - files_content = defaultdict(list) - ExecCommands(g_static_commands, files_content, settings, True) - ExecCommands(g_instance_commands, files_content, settings, True) - sys.stderr.write(' done\nwriting rendered templates...\n') - WriteFiles(files_content) - - # Now write the variable bindings/assignments table. - sys.stderr.write('writing \"ttree_assignments.txt\" file...') - open('ttree_assignments.txt', 'w').close() # <-- erase previous version. - WriteVarBindingsFile(g_objectdefs) - WriteVarBindingsFile(g_objects) - sys.stderr.write(' done\n') - - except (ValueError, InputError) as err: - sys.stderr.write('\n\n'+str(err)+'\n') - sys.exit(-1) - - - -if __name__ == "__main__": - main() diff --git a/tools/moltemplate/moltemplate/ettree_styles.py b/tools/moltemplate/moltemplate/ettree_styles.py deleted file mode 100644 index e5a842b5e1..0000000000 --- a/tools/moltemplate/moltemplate/ettree_styles.py +++ /dev/null @@ -1,115 +0,0 @@ - - -espt_delim_atom_fields = set(["pos", "type", "v", "f", - "bond", - "temp", "gamma", - "q", - "quat", "omega", "torque", - "rinertia", "fix", "unfix", "ext_force", - "exclude", "delete", - "mass", - "dipm", "dip", "virtual", - "vs_relative", "distance", "vs_auto_relate_to"]) - - - -def LinesWSlashes(text): - """ - Iterate over the lines contained in a string of text. - Merge lines ending in backslashes. - - """ - - current_line = '' - for line in text.split('\n'): - current_line += line - if (len(line) > 0) and (line[-1] != '\\'): - yield current_line - current_line = '' - if len(current_line) > 0: - yield current_line - - - - -def SplitMultiDelims(line, delimiters): - """ - Split a string into tokens using one or more (multi-character) delimiters. - (Bug: The current version of this function does not preserve white space, - but this should not matter.) - - """ - - token = '' - for sub_token in line.strip().split(): - if sub_token in delimiters: - yield token - yield sub_token - token = '' - elif len(token) > 0: - token += ' ' + sub_token - else: - token += sub_token - if len(token) > 0: - yield token - - - -def SplitAtomLine(line): - l = [] - for token in SplitMultiDelims(line, espt_delim_atom_fields): - l.append(token) - return l - - # In this type of TCL command, all of the delimiters - # (like 'pos', 'type', 'q', ...) - # are supposed to be followed by an argument. If the last - # token on this line IS a delimiter, then this is a syntax error. - - if token in espt_delim_atom_fields: - raise InputError("Error: Incomplete line:\n" - "\""+line+"\"\n") - - - -def iEsptAtomCoords(tokens): - #tokens = SplitMultiDelims(line) - i = 0 - while i < len(tokens): - if tokens[i] in set(['pos', 'fix', 'unfix']): - assert(i+1 < len(tokens)) - yield i+1 - i += 1 - i += 1 - - - - -def iEsptAtomVects(tokens): - #tokens = SplitMultiDelims(line) - i = 0 - while i < len(tokens): - if tokens[i] in set(['dip', 'rinertia', 'v', 'f', 'omega', 'torque']): - assert(i+1 < len(tokens)) - yield i+1 - i += 1 - i += 1 - - -def iEsptAtomType(tokens): - #tokens = SplitMultiDelims(line) - i = 0 - while i < len(tokens): - if tokens[i] == 'type': - assert(i+1 < len(tokens)) - yield i+1 - i += 1 - i += 1 - -def iEsptAtomID(tokens): - if len(tokens) > 1: - return 1 - else: - raise InputError("Error: Incomplete line:\n" - "\""+line+"\"\n") - diff --git a/tools/moltemplate/moltemplate/extract_espresso_atom_types.py b/tools/moltemplate/moltemplate/extract_espresso_atom_types.py deleted file mode 100755 index 8d95928cec..0000000000 --- a/tools/moltemplate/moltemplate/extract_espresso_atom_types.py +++ /dev/null @@ -1,30 +0,0 @@ -#!/usr/bin/env python - -import sys - -def main(): - for line_orig in sys.stdin: - line = line_orig.rstrip('\n') - comment = '' - if '#' in line_orig: - ic = line.find('#') - line = line_orig[:ic] - comment = ' '+line_orig[ic:].rstrip('\n') - - tokens = line.strip().split() - if len(tokens) > 2: - atomid = -1 - atomtype = -1 - pos_found = False - for i in range(0,len(tokens)): - if (tokens[i] == 'part') and (i+1 < len(tokens)): - atomid = tokens[i+1] - elif (tokens[i] == 'type') and (i+1 < len(tokens)): - atomtype = tokens[i+1] - elif (tokens[i] == 'pos') and (i+2 < len(tokens)): - pos_found = True - if (atomid != -1) and (atomtype != -1) and pos_found: - sys.stdout.write(atomid+' '+atomtype+'\n') - -if __name__ == "__main__": - main() diff --git a/tools/moltemplate/moltemplate/extract_lammps_data.py b/tools/moltemplate/moltemplate/extract_lammps_data.py deleted file mode 100755 index 23f5f172cf..0000000000 --- a/tools/moltemplate/moltemplate/extract_lammps_data.py +++ /dev/null @@ -1,138 +0,0 @@ -#!/usr/bin/env python -""" -extract_lammps_data.py is a simple script which extracts sections of text from -a LAMMPS data file. - -Typical usage: - -extract_lammps_data.py SECTION_NAME < FILE.DATA > EXCERPT.TXT - -This extracts a section from a LAMMPS data file and saves it in EXCERPT.TXT. - -More general usage: - -extract_lammps_data.py [-n] SECTION_LIST < FILE.DATA > EXCERPT.TXT - -For more details, see "doc/utils/docs_extract_lammps_data.txt" -""" - -import sys - -lammps_data_sections = set(['Atoms', - 'Masses', - 'Bonds', - 'Bond Coeffs', - 'Angles', - 'Angle Coeffs', - 'Dihedrals', - 'Dihedral Coeffs', - 'Impropers', - 'Improper Coeffs', - 'BondBond Coeffs', # class2 angles - 'BondAngle Coeffs', # class2 angles - 'MiddleBondTorsion Coeffs', # class2 dihedrals - 'EndBondTorsion Coeffs', # class2 dihedrals - 'AngleTorsion Coeffs', # class2 dihedrals - 'AngleAngleTorsion Coeffs', # class2 dihedrals - 'BondBond13 Coeffs', # class2 dihedrals - 'AngleAngle Coeffs', # class2 impropers - 'Angles By Type', # new. not standard LAMMPS - 'Dihedrals By Type', # new. not standard LAMMPS - 'Angles By Type']) # new. not standard LAMMPS - - -def DeleteComments(string, - escape='\\', - comment_char='#'): - escaped_state = False - for i in range(0, len(string)): - if string[i] in escape: - if escaped_state: - escaped_state = False - else: - escaped_state = True - elif string[i] == comment_char: - if not escaped_state: - return string[0:i] - return string - - -def ExtractDataSection(f, - section_name, - comment_char='#', - include_section_name=False, - return_line_nums=False): - - inside_section = False - if section_name in ('header', 'Header'): # "Header" section includes beginning - inside_section = True - - nonblank_encountered = False - nonheader_encountered = False - - i = 0 - for line_orig in f: - return_this_line = False - line = DeleteComments(line_orig).strip() - if line in lammps_data_sections: - nonheader_encountered = True - if section_name in ('header', 'Header'): - # The "header" section includes all lines at the beginning of the - # before any other section is encountered. - if nonheader_encountered: - return_this_line = False - else: - return_this_line = True - elif line == section_name: - inside_section = True - nonblank_encountered = False - if include_section_name: - return_this_line = True - # A block of blank lines (which dont immediately follow - # the section_name) signal the end of a section: - elif len(line) == 0: - if inside_section and include_section_name: - return_this_line = True - if nonblank_encountered: - inside_section = False - elif line[0] != comment_char: - if inside_section: - nonblank_encountered = True - return_this_line = True - - if return_this_line: - if return_line_nums: - yield i - else: - yield line_orig - - i += 1 - - -def main(): - lines = sys.stdin.readlines() - exclude_sections = False - if sys.argv[1] == '-n': - exclude_sections = True - del sys.argv[1] - - if not exclude_sections: - for section_name in sys.argv[1:]: - for line in ExtractDataSection(lines, section_name): - sys.stdout.write(line) - else: - line_nums_exclude = set([]) - for section_name in sys.argv[1:]: - for line_num in ExtractDataSection(lines, - section_name, - include_section_name=True, - return_line_nums=True): - line_nums_exclude.add(line_num) - for i in range(0, len(lines)): - if i not in line_nums_exclude: - sys.stdout.write(lines[i]) - - return - -if __name__ == "__main__": - main() diff --git a/tools/moltemplate/moltemplate/force_fields/README.txt b/tools/moltemplate/moltemplate/force_fields/README.txt deleted file mode 100644 index d0650a0f72..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/README.txt +++ /dev/null @@ -1,13 +0,0 @@ - -If moltemplate is unable to locate an .LT file that the user has requested -(ie. using the "import" command) in the current local directory, -moltemplate will search for that file here. - -This directory contains moltemplate files (.LT files) containing common -force fields (including parameters and rules for creating bonded interactions), -as well as definitions of molecules which are frequently used (for example -SPCE water). - -The scripts used to convert these force fields are located here as well, along -with the original files containing the force field parameters (when available). - diff --git a/tools/moltemplate/moltemplate/force_fields/__init__.py b/tools/moltemplate/moltemplate/force_fields/__init__.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt deleted file mode 100644 index 5469790965..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt +++ /dev/null @@ -1,284 +0,0 @@ -# Force-field example: -# -# This is an example of a general force-field file in moltemplate -# format. I hope that end-users can read this file and modify -# it to build their own custom force-field files. -# This is an abbreviated version of the full "oplsaa.lt" file -# (...which I hope is easier to read. It contains only the atom -# types and relevant parameters needed for simple alkanes and alkenes) -# -# USAGE: You can create molecules using this force-field this way: -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:C1 $mol @atom:CTH2 0.00 -0.6695 0.000000 0.000000 -# $atom:H11 $mol @atom:HCen 0.00 -1.234217 -0.854458 0.000000 -# : : : : : : -# } -# } -# -# (Do not use this file. Use the full "oplsaa.lt" instead.) - - - -OPLSAA { - - - # Below we will use lammps "set" command to assign atom charges - # by atom type. http://lammps.sandia.gov/doc/set.html - - write_once("In Charges") { - set type @atom:CT3 charge -0.18 # "Alkane CH3-" - set type @atom:CT2 charge -0.12 # "Alkane -CH2-" - set type @atom:CTH charge -0.06 # "Alkane >CH-" - set type @atom:CT charge 0.0 # "Alkane >C<" - set type @atom:HCal charge 0.06 # "Alkane H-C" - set type @atom:CH2en charge -0.23 # "Alkene H2-C=" - set type @atom:HCen charge 0.115 # "Alkene H-C=" - } #(end of atom partial charges) - - # NOTE: In addition to setting atom charge by atom type, you can add - # write_once("Data Charge By Bond") { - # @atom:A @atom:B 0.05 -0.05 - # } - # sections to your force-field file. This defines rules to assign - # incremental charges to pairs of atoms depending on who they are bonded to. - # (These are also called "bond_increments".) - - - write_once("Data Masses") { - @atom:CT3 12.011 - @atom:CT2 12.011 - @atom:CTH 12.011 - @atom:CT 12.011 - @atom:HCal 1.008 - @atom:CH2en 12.011 - @atom:HCen 1.008 - } #(end of atom masses) - - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using above are equivalent to the complete - # @atom names used below: - - replace{ @atom:CT3 @atom:CT3_b13_a13_d13_i13 } - replace{ @atom:CT2 @atom:CT2_b13_a13_d13_i13 } - replace{ @atom:CTH @atom:CTH_b13_a13_d13_i13 } - replace{ @atom:CT @atom:CT_b13_a13_d13_i13 } - replace{ @atom:HCal @atom:HCal_b46_a46_d46_i46 } - replace{ @atom:CH2en @atom:CH2en_b47_a47_d47_i47 } - replace{ @atom:HCen @atom:HCen_b46_a46_d46_i46 } - - - # ------------------ Non-Bonded Interactions: ------------------------- - # http://lammps.sandia.gov/doc/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 pair_style_name parameters... - - write_once("In Settings") { - pair_coeff @atom:CT3_b13_a13_d13_i13 @atom:CT3_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:CT2_b13_a13_d13_i13 @atom:CT2_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:CTH_b13_a13_d13_i13 @atom:CTH_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:CT_b13_a13_d13_i13 @atom:CT_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:HCal_b46_a46_d46_i46 @atom:HCal_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:CH2en_b47_a47_d47_i47 @atom:CH2en_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:HCen_b46_a46_d46_i46 @atom:HCen_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 - } #(end of pair_coeffs) - - - - # ------- Bonded Interactions: ------- - # http://lammps.sandia.gov/doc/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName BondStyle parameters... - - write_once("In Settings") { - bond_coeff @bond:13-13 harmonic 268.0 1.529 - bond_coeff @bond:13-46 harmonic 340.0 1.09 - bond_coeff @bond:13-47 harmonic 317.0 1.51 - bond_coeff @bond:46-47 harmonic 340.0 1.08 - bond_coeff @bond:47-47 harmonic 549.0 1.34 - } #(end of bond_coeffs) - - # Rules for assigning bond types by atom type: - # BondTypeName AtomType1 AtomType2 - # (* = wildcard) - - write_once("Data Bonds By Type") { - @bond:13-13 @atom:*_b13_a*_d*_i* @atom:*_b13_a*_d*_i* - @bond:13-46 @atom:*_b13_a*_d*_i* @atom:*_b46_a*_d*_i* - @bond:13-47 @atom:*_b13_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:46-47 @atom:*_b46_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:47-47 @atom:*_b47_a*_d*_i* @atom:*_b47_a*_d*_i* - } #(end of bonds by type) - - - - # ------- Angle Interactions ------- - # http://lammps.sandia.gov/doc/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName AngleStyle parameters... - - write_once("In Settings") { - angle_coeff @angle:13-13-13 harmonic 58.35 112.7 - angle_coeff @angle:13-13-46 harmonic 37.5 110.7 - angle_coeff @angle:13-13-47 harmonic 63.0 111.1 - angle_coeff @angle:13-47-13 harmonic 70.0 130.0 - angle_coeff @angle:13-47-46 harmonic 35.0 117.0 - angle_coeff @angle:13-47-47 harmonic 70.0 124.0 - angle_coeff @angle:46-13-46 harmonic 33.0 107.8 - angle_coeff @angle:46-13-47 harmonic 35.0 109.5 - angle_coeff @angle:46-47-46 harmonic 35.0 117.0 - angle_coeff @angle:46-47-47 harmonic 35.0 120.0 - angle_coeff @angle:47-13-47 harmonic 63.0 112.4 - } #(end of angle_coeffs) - - # Rules for creating angle interactions according to atom type: - # AngleTypeName AtomType1 AtomType2 AtomType3 - # (* = wildcard) - - write_once("Data Angles By Type") { - @angle:13-13-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* - @angle:13-13-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a46_d*_i* - @angle:13-13-47 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* - @angle:13-47-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a13_d*_i* - @angle:13-47-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a46_d*_i* - @angle:13-47-47 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a47_d*_i* - @angle:46-13-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a46_d*_i* - @angle:46-13-47 @atom:*_b*_a46_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* - @angle:46-47-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a46_d*_i* - @angle:46-47-47 @atom:*_b*_a46_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a47_d*_i* - @angle:47-13-47 @atom:*_b*_a47_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* - } #(end of angles by type) - - - - # ----------- Dihedral Interactions ------------ - # http://lammps.sandia.gov/doc/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName DihedralStyle parameters... - - write_once("In Settings") { - # General rules: - dihedral_coeff @dihedral:X-47-47-X opls 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:X-13-13-13 opls 1.711 -0.5 0.663 0.0 - dihedral_coeff @dihedral:X-13-47-13 opls 1.711 -0.5 0.663 0.0 - dihedral_coeff @dihedral:X-13-47-46 opls 0.0 0.0 0.468 0.0 - dihedral_coeff @dihedral:X-13-47-47 opls 0.5 0.0 0.0 0.0 - - # Specific rules (which override the general rules): - dihedral_coeff @dihedral:13-13-13-13 opls 1.3 -0.05 0.2 0.0 - dihedral_coeff @dihedral:13-13-13-47 opls 1.3 -0.05 0.2 0.0 - dihedral_coeff @dihedral:13-13-47-13 opls 2.817 -0.169 0.543 0.0 - dihedral_coeff @dihedral:13-13-47-47 opls 0.346 0.405 -0.904 0.0 - dihedral_coeff @dihedral:13-47-47-13 opls 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:13-47-47-46 opls 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:46-13-13-46 opls 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:46-13-13-47 opls 0.0 0.0 0.366 0.0 - dihedral_coeff @dihedral:46-13-47-13 opls 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:46-13-47-46 opls 0.0 0.0 0.318 0.0 - dihedral_coeff @dihedral:46-13-47-47 opls 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:46-47-47-46 opls 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:47-13-47-13 opls 0.0 -8.0 0.0 0.0 - dihedral_coeff @dihedral:47-13-47-46 opls 0.0 -8.0 0.0 0.0 - dihedral_coeff @dihedral:47-46-47-13 opls 0.0 -8.0 0.0 0.0 - dihedral_coeff @dihedral:47-46-47-46 opls 0.0 -8.0 0.0 0.0 - } #(end of dihedral_coeffs) - - # Rules for creating dihedral interactions according to atom type: - # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - - write_once("Data Dihedrals By Type") { - @dihedral:X-47-47-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:* - @dihedral:X-13-13-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:X-13-47-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:X-13-47-46 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:X-13-47-47 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:13-13-13-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-13-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* - @dihedral:13-13-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-47-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:13-47-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:13-47-47-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-13-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* - @dihedral:46-13-47-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-47-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:46-47-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:47-13-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:47-13-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:47-46-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:47-46-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - } #(end of dihedrals by type) - - - - - # ---------- Improper Interactions ---------- - # http://lammps.sandia.gov/doc/improper_harmonic.html - - write_once("In Settings") { - improper_coeff @improper:X-X-47-X harmonic 15.0 180.0 - } - - # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:X-X-47-X @atom:* @atom:* @atom:*_b*_a*_d*_i47 @atom:* - } - - # NOTE: Sometimes the default improper-creation rules do not work for a - # particular force-field. The "(opls_imp.py)" text above tells - # moltemplate to look for a file named "opls_imp.py" (normally found in - # "src/nbody_alternate_symmetry/") which tells moltemplate to change - # the order in the list of atoms in an improper interaction, or the - # criteria used to decide whether a new improper interaction should - # be created. The default rules are located in "src/nbody_Impropers.py" - - - # ------- Choosing LAMMPS Interaction Styles ------- - # LAMMPS supports many different kinds of bonded and non-bonded interactions - # which can be selected at run time. Although we specified these above in the - # pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, and improper_coeff - # commands, we must also specify this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid opls - improper_style hybrid harmonic - pair_style hybrid lj/cut/coul/long 10.0 10.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - - # Optional: - # I use "hybrid" styles in case the user later wishes to - # combine the molecules built using this force-field with other - # molecules that use other styles. (This is not necessarily - # a good idea, but LAMMPS and moltemplate both allow it.) - # For more information: - # http://lammps.sandia.gov/doc/pair_hybrid.html - # http://lammps.sandia.gov/doc/bond_hybrid.html - # http://lammps.sandia.gov/doc/angle_hybrid.html - # http://lammps.sandia.gov/doc/dihedral_hybrid.html - # http://lammps.sandia.gov/doc/improper_hybrid.html - - -} # OPLSAA - diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt deleted file mode 100644 index b15ef139fd..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt +++ /dev/null @@ -1,137 +0,0 @@ -# This is a simple example showing how to build a long polymer -# (in this case, an alkane chain). I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Alkane50 inherits OPLSAA { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps. - # Rather than create them one-by-one, I decided to create them all - # using a single "new" command. Later, I can modify this array. - - # Create an array of 50 "CH2" objects distributed along the X axis - - monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0) - - # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each - # successive monomer is rotated 180 degrees (with respect to the previous - # monomer), and then moved 1.2533223 Angstroms down the X axis. - # Alternately, if you are reading the coordinates from a file, you don't have - # to indicate the position & orientation of each monomer. In that case, use: - # monomers = new CH2 [50] - - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - - delete monomers[0] - delete monomers[49] - - monomers[0] = new CH3 - monomers[49] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - #monomers[0].move(0,0,0) # <--(this monomer is already in the correct place) - monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0) #61.4127927=49*1.2533223 - - - ## NOTE: Alternately, you can define the polymer without deleting the ends: - # monomers[0] = new CH3 - # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0) - ## Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room: - # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) # move many monomers - ## Now add the final monomer at the end: - # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) - # - ## NOTE: Alternately, you can read the coordinates from a file. - ## In that case, you can use simpler commands: - # monomers[0] = new CH3 - # monomers[1-48] = new CH2[48] - # monomers[49] = new CH3 - - - - # Now add a list of bonds connecting the carbon atoms together: - # (Angles, dihedrals, impropers will be automatically added later.) - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C - $bond:b16 $atom:monomers[15]/C $atom:monomers[16]/C - $bond:b17 $atom:monomers[16]/C $atom:monomers[17]/C - $bond:b18 $atom:monomers[17]/C $atom:monomers[18]/C - $bond:b19 $atom:monomers[18]/C $atom:monomers[19]/C - $bond:b20 $atom:monomers[19]/C $atom:monomers[20]/C - $bond:b21 $atom:monomers[20]/C $atom:monomers[21]/C - $bond:b22 $atom:monomers[21]/C $atom:monomers[22]/C - $bond:b23 $atom:monomers[22]/C $atom:monomers[23]/C - $bond:b24 $atom:monomers[23]/C $atom:monomers[24]/C - $bond:b25 $atom:monomers[24]/C $atom:monomers[25]/C - $bond:b26 $atom:monomers[25]/C $atom:monomers[26]/C - $bond:b27 $atom:monomers[26]/C $atom:monomers[27]/C - $bond:b28 $atom:monomers[27]/C $atom:monomers[28]/C - $bond:b29 $atom:monomers[28]/C $atom:monomers[29]/C - $bond:b30 $atom:monomers[29]/C $atom:monomers[30]/C - $bond:b31 $atom:monomers[30]/C $atom:monomers[31]/C - $bond:b32 $atom:monomers[31]/C $atom:monomers[32]/C - $bond:b33 $atom:monomers[32]/C $atom:monomers[33]/C - $bond:b34 $atom:monomers[33]/C $atom:monomers[34]/C - $bond:b35 $atom:monomers[34]/C $atom:monomers[35]/C - $bond:b36 $atom:monomers[35]/C $atom:monomers[36]/C - $bond:b37 $atom:monomers[36]/C $atom:monomers[37]/C - $bond:b38 $atom:monomers[37]/C $atom:monomers[38]/C - $bond:b39 $atom:monomers[38]/C $atom:monomers[39]/C - $bond:b40 $atom:monomers[39]/C $atom:monomers[40]/C - $bond:b41 $atom:monomers[40]/C $atom:monomers[41]/C - $bond:b42 $atom:monomers[41]/C $atom:monomers[42]/C - $bond:b43 $atom:monomers[42]/C $atom:monomers[43]/C - $bond:b44 $atom:monomers[43]/C $atom:monomers[44]/C - $bond:b45 $atom:monomers[44]/C $atom:monomers[45]/C - $bond:b46 $atom:monomers[45]/C $atom:monomers[46]/C - $bond:b47 $atom:monomers[46]/C $atom:monomers[47]/C - $bond:b48 $atom:monomers[47]/C $atom:monomers[48]/C - $bond:b49 $atom:monomers[48]/C $atom:monomers[49]/C - } - -} # Alkane50 - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt deleted file mode 100644 index 3431892f4e..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt +++ /dev/null @@ -1,74 +0,0 @@ -# This file contains a definition for the "CH2" molecular subunit. - - - -import "oplsaa_simple.lt" # Load the force field settings we will need - - - -# Then define "CH2": - - -CH2 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:CT2 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:HCal 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:HCal 0.0 0.000000 0.631044 -0.892431 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - - # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt": - # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" - # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" - # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" - # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" - # In this example, atomic charges are generated by atom type (according to the - # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. - # The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - -} # CH2 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt deleted file mode 100644 index 686715e895..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt +++ /dev/null @@ -1,65 +0,0 @@ -# This file contains a definition for the "CH3" molecular subunit. - - - -import "oplsaa_simple.lt" # Load the force field settings we will need - - - -# Then define "CH3": - - -CH3 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:CT3 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:HCal 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:HCal 0.0 0.000000 0.631044 -0.892431 - $atom:H3 $mol:... @atom:HCal 0.0 -0.892431 -0.631044 0.000000 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - -} # CH3 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min deleted file mode 100644 index 5d0bcffd8e..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min +++ /dev/null @@ -1,37 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. - -thermo 50 -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz -minimize 1.0e-4 1.0e-6 100000 400000 - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -write_data system_after_min.data - - diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt deleted file mode 100644 index 676cd8ec90..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt +++ /dev/null @@ -1,36 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# 2) You must minimize the system beforehand by using "run.in.min". -# This will create the file "system_after_min.data" which this file reads. - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier simulation - -read_data "system_after_min.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 1000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt deleted file mode 100644 index f62ecc09b6..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt +++ /dev/null @@ -1,31 +0,0 @@ -import "alkane50.lt" # Defines the "Alkane50" molecule - - -polymer = new Alkane50 - - - -# Specify the size of the world the polymer lives in: -write_once("Data Boundary") { - 0.0 72.0 xlo xhi - 0.0 72.0 ylo yhi - 0.0 72.0 zlo zhi -} - - - - - -############################################################################### -# Note: If you want to create multiple polymers, and/or mix them with other -# molecules, just add more "new" commands, for example: -# polymer1 = new Alkane50.move(0,0,10) -# polymer2 = new Alkane50.move(0,0,20) -# : -# ...or use array notation, for example: -# polymers = new Alkane50[20].move(0,0,10) -# -# Note: Multidimensional arrays can be used to fill a planar region or a volume -# polymers = new Alkane50 [4].move(0, 0, 30.0) -# [4].move(0, 30.0, 0) -# [2].move(70.0, 0, 0) diff --git a/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt deleted file mode 100644 index d228c3c18f..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt +++ /dev/null @@ -1,30 +0,0 @@ -This directoroy contains the COMPASS force field parameters in the original -MSI file format ("compass_published.frc" which is distributed with "msi2lmp"). -It can be converted into moltemplate format using the following command: - -msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt - ---- Credits: ---- - This is an incomplete version of the COMPASS force field based on available -public sources. Parameters for some common chemical groups are missing -(for example, the NH2 amine group). The commercial version of COMPASS is -much larger and presumably includes more up to date parameters and parameters -for a wider range of atom types and molecule types. (However files -containing those force field parameters are not publicly available.) - - This file has been graciously made available by Materials Design Inc. - - Here is a comment from "compass_published.frc": - - "This file created by Materials Design, Inc. (www.materialsdesign.com) -Please realize that we neither support this version, nor make any warranty -as to the correctness of the parameters. We have checked the numbers against -the literature, but of course there may still be errors, including errors of -interpretation. Also, the current version of COMPASS may well be different -that that originally published. - If you have comments or suggestions, feel free to email Paul Saxe -at psaxe (at) materialsdesign.com" - -(Note: This file predates moltemplate and was intended for use with other - software. Paul Saxe cannot be expected to answer questions related to - moltemplate.) diff --git a/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc b/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc deleted file mode 100644 index 6c2e681b5c..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc +++ /dev/null @@ -1,1381 +0,0 @@ -!BIOSYM forcefield 1 - -#version compass_published.frc 1.1 30-Jun-09 -#version compass_published.frc 1.0 01-Jun-09 - -#define compass - -!Ver Ref Function Label -!---- --- --------------------------------- ------ - 1.0 1 atom_types compass - 1.0 1 equivalence compass - 1.0 1 quartic_bond compass - 1.0 1 quartic_angle compass - 1.0 1 bond-bond compass - 1.0 1 bond-bond_1_3 compass - 1.0 1 bond-angle compass - 1.0 1 torsion_3 compass - 1.0 1 end_bond-torsion_3 compass - 1.0 1 middle_bond-torsion_3 compass - 1.0 1 angle-torsion_3 compass - 1.0 1 wilson_out_of_plane compass - 1.0 1 angle-angle compass - 1.0 1 angle-angle-torsion_1 compass - 1.0 1 nonbond(9-6) compass - 1.0 1 bond_increments compass - 1.0 1 templates compass - -#atom_types compass - -> Atom type definitions for any variant of compass -> Masses from CRC 1973/74 pages B-250. - -!Ver Ref Type Mass Element Comment -!---- --- ---- ---------- ------- ----------------------------------------- - 1.0 5 ar 39.94400 Ar argon - 1.0 1 c3a 12.01115 C aromatic carbon - 1.0 5 c1o 12.01115 C carbon in CO - 1.0 5 c2= 12.01115 C carbon in CO2 and CS2 - 1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent] - 1.0 1 c4 12.01115 C generic sp3 carbon - 1.0 8 c41o 12.01115 C carbon, sp3, in methanol - 1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols - 1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached - 1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached - 1.0 3 c4o 12.01115 C alpha carbon - 1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3 - 1.0 1 h1 1.00797 H nonpolar hydrogen - 1.0 5 h1h 1.00797 H hydrogen in H2 - 1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F - 1.0 5 he 4.00300 He helium - 1.0 5 kr 83.80000 Kr krypton - 1.0 5 n1n 14.00670 N nitrogen in N2 - 1.0 5 n1o 14.00670 N nitrogen in NO - 1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3 - 1.0 4 n2= 14.00670 N nitrogen - 1.0 5 n2o 14.00670 N nitrogen in NO2 - 1.0 9 n2t 14.00670 N nitrogen, central atom in -N3 - 1.0 9 n2z 14.00670 N nitrogen, first atom in -N3 - 1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen - 1.0 6 n3o 14.00670 N nitrogen in nitro group - 1.0 5 ne 20.18300 Ne neon - 1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl] - 1.0 5 o1=* 15.99940 O oxygen in CO2 - 1.0 6 o12 15.99940 O oxygen in nitro group (-NO2) - 1.0 5 o1c 15.99940 O oxygen in CO - 1.0 5 o1n 15.99940 O oxygen in NO - 1.0 5 o1o 15.99940 O oxygen in O2 - 1.0 2 o2 15.99940 O generic oxygen with two bonds attached - 1.0 3 o2e 15.99940 O ether oxygen - 1.0 3 o2h 15.99940 O hydroxyl oxygen - 1.0 6 o2n 15.99940 O oxygen in nitrates - 1.0 7 o2s 15.99940 O ester oxygen - 1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites - 1.0 4 p4= 30.97380 P phosphorous - 1.0 5 s1= 32.06400 S sulfur in CS2 - 1.0 5 s2= 32.06400 S sulfur in SO2 - 1.0 2 si4 28.08600 Si generic silicon with four bonds attached - 1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes] - 1.0 5 xe 131.30000 Xe xenon - - -#equivalence compass - -! Equivalences -! ----------------------------------------- -!Ver Ref Type NonB Bond Angle Torsion OOP -!---- --- ---- ---- ---- ----- ------- ---- - 1.0 5 ar ar ar ar ar ar - 1.0 5 c1o c1o c1o c1o c1o c1o - 1.0 5 c2= c2= c2= c2= c2= c2= - 1.0 1 c3a c3a c3a c3a c3a c3a - 1.0 7 c3' c3' c3' c3' c3' c3' - 1.0 1 c4 c4 c4 c4 c4 c4 - 1.0 8 c41o c41o c4 c4 c4 c4 - 1.0 8 c43o c43o c4 c4 c4 c4 - 1.0 1 c43 c43 c4 c4 c4 c4 - 1.0 1 c44 c44 c4 c4 c4 c4 - 1.0 3 c4o c4o c4 c4 c4 c4 - 1.0 9 c4z c4z c4 c4 c4 c4 - 1.0 1 h1 h1 h1 h1 h1 h1 - 1.0 5 h1h h1h h1h h1 h1 h1 - 1.0 3 h1o h1o h1 h1 h1 h1 - 1.0 5 he he he he he he - 1.0 5 kr kr kr kr kr kr - 1.0 5 n1n n1n n1n n1n n1n n1n - 1.0 5 n1o n1o n1o n1o n1o n1o - 1.0 9 n1z n1z n1t n1t n1t n1t - 1.0 4 n2= n2= n2= n2= n2= n2= - 1.0 5 n2o n2o n2o n2o n2o n2o - 1.0 9 n2t n2t n2t n2t n2t n2t - 1.0 9 n2z n2z n2z n2z n2z n2z - 1.0 7 n3m n3m n3m n3m n3m n3m - 1.0 6 n3o n3o n3o n3o n3o n3o - 1.0 5 ne ne ne ne ne ne - 1.0 5 o1= o1= o1= o1= o1= o1= - 1.0 5 o1=* o1=* o1= o1= o1= o1= - 1.0 6 o12 o12 o1= o1= o1= o1= - 1.0 5 o1c o1c o1c o1c o1c o1c - 1.0 5 o1n o1n o1n o1n o1n o1n - 1.0 5 o1o o1o o1o o1o o1o o1o - 1.0 2 o2 o2 o2 o2 o2 o2 - 1.0 3 o2h o2h o2h o2 o2 o2 - 1.0 3 o2e o2e o2e o2 o2 o2 - 1.0 6 o2n o2n o2n o2n o2 o2 - 1.0 7 o2s o2s o2e o2 o2 o2 - 1.0 2 o2z o2z o2z o2z o2z o2z - 1.0 4 p4= p4= p4= p4= p4= p4= - 1.0 5 s1= s1= s1= s1= s1= s1= - 1.0 5 s2= s2= s2= s2= s2= s2= - 1.0 2 si4 si4 si4 si4 si4 si4 - 1.0 2 si4c si4c si4 si4 si4 si4 - 1.0 5 xe xe xe xe xe xe - - -#quartic_bond compass - -> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 - -!Ver Ref I J R0 K2 K3 K4 -!---- --- ---- ---- ------- -------- --------- -------- - 1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345 - 1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628 - 1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173 - 1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100 - 1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000 - 1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067 - 1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655 - 1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655 - 1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655 - 1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142 - 1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142 - 1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446 - 1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000 - 1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160 - 1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330 - 1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490 - 1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840 - 1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190 - 1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080 - 1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460 - 1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310 - 1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190 - 1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200 - 1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296 - 1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629 - 1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900 - 1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298 - 1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811 - 1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753 - 1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735 - 1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918 - 1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604 - 1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597 - 1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420 - 1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142 - 1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318 - 1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218 - 1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000 - 1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231 - 1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300 - 1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310 - 1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362 - 1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810 - 1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242 - 1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049 - 1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804 - 1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049 - 1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681 - 1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787 - 1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659 - 1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135 - 1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685 - 1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084 - 1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000 - - -#quartic_angle compass - -> Delta = Theta - Theta0 -> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 - -!Ver Ref I J K Theta0 K2 K3 K4 -!---- --- ---- ---- ---- -------- ------- -------- -------- - 1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000 - 1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000 - 1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000 - 1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000 - 1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379 - 1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000 - 1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583 - 1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290 - 1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318 - 1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331 - 1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785 - 1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814 - 1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814 - 1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274 - 1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000 - 1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000 - 1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838 - 1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006 - 1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710 - 1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000 - 1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729 - 1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681 - 1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000 - 1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070 - 1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000 - 1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000 - 1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460 - 1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000 - 1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000 - 1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430 - 1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000 - 1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 - 1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 - 1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700 - 1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200 - 1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280 - 1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460 - 1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290 - 1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090 - 1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900 - 1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660 - 1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730 - 1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360 - 1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270 - 1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990 - 1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740 - 1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120 - 1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020 - 1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960 - 1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210 - 1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890 - 1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710 - 1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520 - 1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000 - 1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000 - 1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005 - 1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261 - 1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020 - 1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434 - 1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006 - 1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129 - 1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215 - 1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708 - 1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164 - 1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729 - 1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838 - 1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215 - 1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710 - 1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000 - 1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944 - 1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506 - 1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405 - 1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818 - 1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920 - 1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257 - 1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673 - 1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000 - 1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802 - 1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871 - 1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000 - 1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022 - 1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033 - 1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023 - 1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033 - 1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000 - 1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000 - 1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000 - 1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442 - 1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172 - 1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000 - 1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000 - 1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000 - 1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000 - 1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000 - -#bond-bond compass - -> E = K(b,b') * (R - R0) * (R' - R0') - -!Ver Ref I J K K(b,b') -!---- --- ---- ---- ---- ------- - 1.0 1 c3a c3a c3a 68.2856 - 1.0 1 c3a c3a c4 12.0676 - 1.0 1 c3a c3a h1 1.0795 - 1.0 1 c3a c4 h1 2.9168 - 1.0 1 c4 c4 h1 3.3872 - 1.0 1 h1 c4 h1 5.3316 - 1.1 2 h1 c4 si4 6.3820 - 1.0 2 h1 o2z si4 6.3820 - 1.0 2 si4 o2z si4 41.1143 - 1.0 2 c4 si4 o2z 5.4896 - 1.0 2 h1 si4 o2z 11.6183 - 1.0 2 o2z si4 o2z 41.1143 - 1.0 3 c3a c3a o2 48.4754 - 1.0 3 h1 c3a o2 4.5800 - 1.0 3 c4 c4 o2 11.4318 - 1.0 3 h1 c4 o2 23.1979 - 1.0 3 o2 c4 o2 8.2983 - 1.0 3 c3a o2 h1 20.6577 - 1.0 3 c4 o2 c4 -7.1131 - 1.0 3 c4 o2 h1 -9.6879 - 1.0 4 c4 c4 n2= 22.7100 - 1.0 4 h1 c4 n2= 5.6640 - 1.0 4 h1 c4 p4= 1.0500 - 1.0 4 c4 n2= h1 12.5630 - 1.0 4 h1 n2= h1 1.4570 - 1.0 4 h1 n2= p4= -18.2870 - 1.0 4 p4= n2= p4= 20.0000 - 1.0 4 c4 p4= c4 6.2460 - 1.0 4 c4 p4= h1 3.8820 - 1.0 4 c4 p4= n2= 1.0720 - 1.0 4 h1 p4= h1 20.0000 - 1.0 4 h1 p4= n2= 12.5700 - 1.0 4 n2= p4= n2= 20.0000 - 1.0 5 o1= c2= o1= 275.4350 - 1.0 5 s1= c2= s1= 100.7369 - 1.0 5 o1= n2o o1= 20.0000 - 1.0 5 o1= s2= o1= 20.0000 - 1.0 6 c3a c3a n3o 21.0495 - 1.0 6 c4 c4 o2n 11.4318 - 1.0 6 h1 c4 n3o 3.3770 - 1.0 6 h1 c4 o2n 23.1979 - 1.0 6 c3a n3o o1= 93.7948 - 1.0 6 o2n n3o o1= 80.0000 - 1.0 6 c4 n3o o1= 48.1403 - 1.0 6 h1 n3o o1= 14.8226 - 1.0 6 o1= n3o o1= 265.7106 - 1.0 7 c3' o2 c3a 69.5999 - 1.0 7 c3' c4 h1 2.2522 - 1.0 7 c3' n3m c3' 25.9530 - 1.0 7 c3a c4 o2 0.0000 - 1.0 7 c3a o2 c3a 0.0000 - 1.0 7 c3' c3a c3a 37.8749 - 1.0 7 c3a c3' n3m 0.0000 - 1.0 7 c3a c3' o1= 116.9445 - 1.0 7 c3a c3a n3m 37.8749 - 1.0 7 c3a n3m c3' 0.0000 - 1.0 7 o1= c3' o2 210.1813 - 1.0 7 c4 c3' o1= 77.5201 - 1.0 7 c4 c3' o2 19.1069 - 1.0 7 n3m c3' o1= 138.4954 - 1.0 9 h1 n2z n2t 14.9026 - 1.0 9 n2z n2t n1t 204.9909 - 1.0 9 n2t n2z c4 84.2075 - 1.0 9 n2z c4 h1 18.4621 - 1.0 9 n2z c4 c4 36.9309 - 1.0 10 h1 c4 si4 1.6561 - 1.0 10 c3a c3a si4 21.3938 - 1.0 10 c3a si4 h1 3.9264 - 1.0 10 c4 si4 c4 3.7419 - 1.0 10 c4 si4 h1 3.9340 - 1.0 10 c4 si4 si4 2.3030 - 1.0 10 h1 si4 h1 4.6408 - 1.0 10 h1 si4 si4 3.5172 - 1.0 10 si4 si4 si4 6.0704 - - -#bond-bond_1_3 compass - -> E = K(b,b') * (R - R0) * (R' - R0') - -!Ver Ref I J K L K(b,b') -!--- --- ----- ----- ----- ----- -------- - 1.0 1 c3a c3a c3a c3a 53.0000 - 1.0 1 c3a c3a c3a c4 2.5085 - 1.0 1 c3a c3a c3a h1 -6.2741 - 1.0 1 c4 c3a c3a h1 0.8743 - 1.0 1 h1 c3a c3a h1 -1.7077 - 1.0 1 c3a c3a c4 h1 -3.4826 - 1.0 3 c3a c3a c3a o2 -2.2436 - 1.0 3 h1 c3a c3a o2 -2.0517 - 1.0 3 c3a c3a o2 h1 1.1590 - - -#bond-angle compass - -> E = K * (R - R0) * (Theta - Theta0) - -!Ver Ref I J K K(b,theta) K(b',theta) -!---- --- ---- ---- ---- ---------- ----------- - 1.0 1 c3a c3a c3a 28.8708 - 1.0 1 c3a c3a c4 31.0771 47.0579 - 1.0 1 c3a c3a h1 20.0033 24.2183 - 1.0 1 c3a c4 h1 26.4608 11.7717 - 1.0 1 c4 c4 c4 8.0160 - 1.0 1 c4 c4 h1 20.7540 11.4210 - 1.0 1 h1 c4 h1 18.1030 - 1.0 2 h1 o2z si4 18.0902 31.0726 - 1.0 2 si4 o2z si4 28.6686 - 1.0 2 c4 si4 o2z 6.4278 20.5669 - 1.0 2 h1 si4 o2z 6.4278 20.5669 - 1.0 2 o2z si4 o2z 23.4380 - 1.0 3 c3a c3a o2 58.4790 107.6806 - 1.0 3 c4 c4 o2 2.6868 20.4033 - 1.0 3 h1 c4 o2 4.6189 55.3270 - 1.0 3 c3a o2 h1 53.8614 23.9224 - 1.0 3 c4 o2 c4 -2.8112 - 1.0 3 c4 o2 h1 28.5800 18.9277 - 1.0 4 c4 c4 n2= 19.2440 59.4220 - 1.0 4 h1 c4 n2= 6.4070 46.3730 - 1.0 4 h1 c4 p4= 19.8120 16.9400 - 1.0 4 c4 n2= h1 18.4860 7.8370 - 1.0 4 h1 n2= h1 8.4900 - 1.0 4 h1 n2= p4= 40.0630 90.7910 - 1.0 4 c4 p4= c4 12.8050 - 1.0 4 c4 p4= h1 11.1260 -19.4700 - 1.0 4 c4 p4= n2= -7.1280 26.3530 - 1.0 4 h1 p4= n2= -24.3830 72.9250 - 1.0 5 o1= n2o o1= -50.0000 - 1.0 5 o1= s2= o1= 45.0585 - 1.0 6 c3a c3a n3o 30.5211 59.8025 - 1.0 6 c4 c4 o2n 2.6868 20.4033 - 1.0 6 h1 c4 n3o 12.2491 30.5314 - 1.0 6 h1 c4 o2n 4.6189 55.3270 - 1.0 6 c3a n3o o1= 40.3757 92.1955 - 1.0 6 c4 n3o o1= 27.2141 93.9927 - 1.0 6 h1 n3o o1= -8.6275 58.6036 - 1.0 6 o1= n3o o1= 95.6936 - 1.0 7 c3' o2 c4 21.5366 -16.6748 - 1.0 7 c3' c4 h1 15.5988 14.6287 - 1.0 7 c3' n3m c3' 20.0533 - 1.0 7 c3' c3a c3a 23.6977 45.8865 - 1.0 7 c3a c3a n3m 35.8865 53.6977 - 1.0 7 c3a c3' o1= 72.8758 76.1093 - 1.0 7 o1= c3' o2 79.4497 57.0987 - 1.0 7 c4 c3' o1= 31.8455 46.6613 - 1.0 7 c4 c3' o2 1.3435 4.6978 - 1.0 7 n3m c3' o1= 62.7124 52.4045 - 1.0 9 h1 n2z n2t 37.4419 141.1218 - 1.0 9 n2z n2t n1t 25.5611 1.2222 - 1.0 9 n2t n2z c4 195.9722 88.2679 - 1.0 9 n2z c4 h1 61.9652 3.3182 - 1.0 9 n2z c4 c4 67.8888 34.8803 - 1.0 10 c3a c3a si4 14.5831 23.7679 - 1.0 10 h1 c4 si4 16.6908 18.2764 - 1.0 10 c3a si4 h1 22.5947 8.7811 - 1.0 10 c4 si4 c4 18.5805 - 1.0 10 c4 si4 h1 13.3961 7.4104 - 1.0 10 c4 si4 si4 16.9455 11.4377 - 1.0 10 h1 si4 h1 9.3467 - 1.0 10 h1 si4 si4 5.6630 2.0706 - 1.0 10 si4 si4 si4 8.9899 - - -#torsion_3 compass - -> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] } - -!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0 -!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------ - 1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0 - 1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0 - 1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0 - 1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0 - 1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0 - 1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 - 1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 - 1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 - 1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 - 1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0 - 1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0 - 1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 - 1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0 - 1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0 - 1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0 - 1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0 - 1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0 - 1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0 - 1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0 - 1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0 - 1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0 - 1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0 - 1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0 - 1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0 - 1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0 - 1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 - 1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 - 1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 - 1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 - 1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 - 1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0 - 1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0 - 1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 - 1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0 - 1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0 - 1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0 - 1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0 - 1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0 - 1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0 - 1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 - 1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0 - 1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0 - 1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0 - 1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0 - 1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0 - 1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0 - 1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0 - 1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0 - 1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0 - 1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0 - 1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0 - 1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0 - 1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0 - 1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0 - 1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0 - 1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0 - 1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0 - 1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 - 1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 - 1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0 - 1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0 - 1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0 - 1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0 - 1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 - 1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0 - 1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0 - 1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0 - 1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0 - 1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0 - 1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0 - 1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0 - 1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 - 1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0 - 1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0 - 1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0 - 1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0 - 1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0 - 1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0 - 1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0 - 1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0 - 1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0 - 1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 - 1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 - 1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 - - -#end_bond-torsion_3 compass - -> E = (R - R0) * -> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } - -! LEFT RIGHT -! ------------------------------- ------------------------------- -!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) -!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- - 1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000 - 1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 - 1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 - 1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 - 1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000 - 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 - 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000 - 1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 - 1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777 - 1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 - 1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 - 1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 - 1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 - 1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 - 1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609 - 1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 - 1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 - 1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 - 1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 - 1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 - 1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 - 1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 - 1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 - 1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 - 1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439 - 1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268 - - -#middle_bond-torsion_3 compass - -> E = (R - R0) * -> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } - -!Ver Ref I J K L F(1) F(2) F(3) -!---- --- ---- ---- ---- ---- -------- ------- ------- - 1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000 - 1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000 - 1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000 - 1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000 - 1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000 - 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 - 1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010 - 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 - 1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000 - 1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138 - 1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864 - 1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000 - 1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000 - 1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132 - 1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868 - 1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750 - 1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364 - 1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175 - 1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485 - 1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101 - 1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889 - 1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000 - 1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770 - 1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300 - 1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070 - 1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000 - 1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000 - 1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784 - 1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333 - 1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118 - 1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000 - 1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000 - 1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202 - 1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842 - 1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000 - 1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934 - 1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000 - 1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000 - 1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000 - 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146 - 1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906 - 1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909 - 1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941 - 1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302 - - -#angle-torsion_3 compass - -> E = (Theta - Theta0) * -> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } - -! LEFT RIGHT -! ------------------------------- ------------------------------- -!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) -!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- - 1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000 - 1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 - 1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 - 1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 - 1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000 - 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 - 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389 - 1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 - 1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466 - 1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 - 1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 - 1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 - 1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 - 1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 - 1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673 - 1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 - 1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 - 1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 - 1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 - 1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 - 1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 - 1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 - 1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 - 1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 - 1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 - 1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 - 1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 - 1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 - 1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 - 1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 - 1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 - 1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 - 1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800 - 1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071 - 1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 - 1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 - 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 - 1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272 - - -#wilson_out_of_plane compass - -> E = K * (Chi - Chi0)^2 - -!Ver Ref I J K L K Chi0 -!---- --- ---- ---- ---- ---- ------- ---- - 1.0 1 c3a c3a c3a c3a 7.1794 0.0 - 1.0 1 c3a c3a c3a c4 7.8153 0.0 - 1.0 1 c3a c3a c3a h1 4.8912 0.0 - 1.0 3 c3a c3a c3a o2 13.0421 0.0 - 1.0 4 c3a c3a c3a n2= 8.0000 0.0 - 1.0 4 c3a c3a c3a p4= 6.7090 0.0 - 1.0 6 c3a c3a c3a n3o 0.9194 0.0 - 1.0 6 c3a n3o o1= o1= 36.2612 0.0 - 1.0 6 c4 n3o o1= o1= 44.3062 0.0 - 1.0 6 h1 n3o o1= o1= 38.5581 0.0 - 1.0 6 o1= n3o o1= o2 45.0000 0.0 - 1.0 7 c3' c3' n3m c3a 0.0000 0.0 - 1.0 7 c3' c3a c3a c3a 17.0526 0.0 - 1.0 7 c3' n3m c3' c3a 0.0000 0.0 - 1.0 7 c3a c3a n3m c3a 17.0526 0.0 -!1.0 7 c3a c3a c3a n3m 17.0526 0.0 - 1.0 7 c3a c3' n3m o1= 30.0000 0.0 -!1.0 7 c3a c3a c3' c3a 17.0526 0.0 -!1.0 7 c3a c3' o1= n3m 30.0000 0.0 - 1.0 7 c3a o1= c3' n3m 30.0000 0.0 - 1.0 7 c4 c3' o2 o1= 46.9264 0.0 - 1.0 10 c3a c3a si4 c3a 5.3654 0.0 - - -#angle-angle compass - -> E = K * (Theta - Theta0) * (Theta' - Theta0') - -! J' I' K' -!Ver Ref I J K K -!---- --- ---- ---- ---- ---- ------- - 1.0 1 c3a c3a c3a c3a 0.0000 - 1.0 1 c3a c3a c3a h1 0.0000 - 1.0 1 c3a c3a h1 c3a 0.0000 - 1.0 1 c4 c4 c3a h1 2.0403 - 1.0 1 h1 c4 c3a h1 3.0118 - 1.0 1 c3a c4 c4 h1 -1.8202 - 1.0 1 c4 c4 c4 c4 -0.1729 - 1.0 1 c4 c4 c4 h1 -1.3199 - 1.0 1 h1 c4 c4 h1 -0.4825 - 1.0 1 c3a c4 h1 c4 1.0827 - 1.0 1 c3a c4 h1 h1 2.3794 - 1.0 1 c4 c4 h1 c4 0.1184 - 1.0 1 c4 c4 h1 h1 0.2738 - 1.0 1 h1 c4 h1 h1 -0.3157 - 1.0 3 c3a c3a c3a o2 0.0000 - 1.0 3 c3a c3a o2 c3a 0.0000 - 1.0 3 c4 c4 c4 o2 -0.8330 - 1.0 3 h1 c4 c4 o2 2.5926 - 1.0 3 c4 c4 h1 o2 3.9177 - 1.0 3 h1 c4 h1 o2 2.4259 - 1.0 3 c4 c4 o2 c4 -3.5744 - 1.0 3 c4 c4 o2 h1 0.1689 - 1.0 3 h1 c4 o2 h1 2.1283 - 1.0 4 h1 c4 c4 n2= 1.0910 - 1.0 4 c4 c4 h1 n2= 2.7530 - 1.0 4 h1 c4 h1 n2= 1.7680 - 1.0 4 c4 c4 n2= h1 -1.3060 - 1.0 4 h1 c4 n2= h1 -2.9470 - 1.0 7 h1 c4 c3' o2 4.7955 - 1.0 7 c3' c4 h1 h1 -1.7653 - 1.0 11 h1 c4 c3' h1 0.0 - 1.0 10 h1 c4 h1 si4 0.0000 - 1.0 10 h1 c4 si4 h1 2.2050 - 1.0 10 c4 si4 c4 h1 3.3827 - 1.0 10 c4 si4 c4 si4 1.3465 - 1.0 10 h1 si4 c4 h1 4.6809 - 1.0 10 si4 si4 c4 si4 -5.6849 - 1.0 10 c4 si4 h1 c4 2.7963 - 1.0 10 c4 si4 h1 h1 4.4559 - 1.0 10 c4 si4 h1 si4 3.4758 - 1.0 10 h1 si4 h1 h1 2.0665 - 1.0 10 si4 si4 h1 si4 3.4924 - 1.0 10 c4 si4 si4 c4 2.0805 - 1.0 10 c4 si4 si4 h1 -2.9623 - 1.0 10 c4 si4 si4 si4 4.5272 - 1.0 10 h1 si4 si4 h1 1.6082 - 1.0 10 si4 si4 si4 h1 4.1996 - - -#angle-angle-torsion_1 compass - -> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) - -!Ver Ref I J K L K(Ang,Ang,Tor) -!---- --- ---- ---- ---- ---- -------------- - 1.0 1 c3a c3a c3a c3a 0.0000 - 1.0 1 c3a c3a c3a c4 -14.4097 - 1.0 1 c3a c3a c3a h1 -4.8141 - 1.0 1 c4 c3a c3a h1 4.4444 - 1.0 1 h1 c3a c3a h1 0.3598 - 1.0 1 c3a c3a c4 h1 -5.8888 - 1.0 1 c4 c4 c4 c4 -22.0450 - 1.0 1 c4 c4 c4 h1 -16.1640 - 1.0 1 h1 c4 c4 h1 -12.5640 - 1.0 3 c3a c3a c3a o2 -21.0247 - 1.0 3 h1 c3a c3a o2 4.2296 - 1.0 3 c3a c3a o2 h1 -4.6072 - 1.0 3 c4 c4 c4 o2 -29.0420 - 1.0 3 h1 c4 c4 o2 -20.2006 - 1.0 3 o2 c4 c4 o2 -14.0484 - 1.0 3 c4 c4 o2 c4 -19.0059 - 1.0 3 c4 c4 o2 h1 -12.1038 - 1.0 3 h1 c4 o2 c4 -16.4438 - 1.0 3 h1 c4 o2 h1 -10.5093 - 1.0 4 c4 c4 c4 n2= 0.0000 - 1.0 4 h1 c4 c4 n2= -27.5060 - 1.0 4 c4 c4 n2= h1 -8.8980 - 1.0 4 h1 c4 n2= h1 -9.6280 - 1.0 4 h1 c4 p4= c4 -25.5460 - 1.0 4 h1 c4 p4= h1 -16.0180 - 1.0 4 h1 c4 p4= n2= -19.9340 - 1.0 4 h1 n2= p4= c4 -11.1020 - 1.0 4 h1 n2= p4= h1 -3.7880 - 1.0 6 c3a c3a c3a n3o -34.9681 - 1.0 6 h1 c3a c3a n3o 2.1508 - 1.0 6 c3a c3a n3o o1= -18.0436 - 1.0 6 h1 c4 n3o o1= -16.2615 - 1.0 7 o1= c3' n3m c3' -3.3556 - 1.0 7 c4 c4 o2 c3' -15.7082 - 1.0 7 h1 c4 o2 c3' -13.1500 - 1.0 7 c4 c3' o2 c4 -12.2070 - 1.0 7 o1= c3' o2 c4 -32.9368 - 1.0 7 o1= c3' c4 h1 -23.1923 - 1.0 7 o2 c3' c4 h1 -13.9734 - 1.0 10 c4 si4 c4 h1 -17.5802 - 1.0 10 h1 si4 c4 h1 -12.9341 - 1.0 10 h1 c4 si4 si4 -13.3679 - 1.0 10 c4 si4 si4 h1 -16.9141 - 1.0 10 h1 si4 si4 h1 -10.8232 - 1.0 10 h1 si4 si4 si4 -12.2900 - - -#nonbond(9-6) compass - -> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] -> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6) -> -> eps(ij) = 2 sqrt(eps(i) * eps(j)) * -> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] - -@combination sixth-power -@type r-eps - -!Ver Ref I r eps -!---- --- ---- --------- --------- - 1.0 1 c3a 3.9150 0.0680 - 1.0 1 c4 3.8540 0.0620 - 1.0 1 c43 3.8540 0.0400 - 1.0 1 c44 3.8540 0.0200 - 1.0 1 h1 2.8780 0.0230 - 1.0 2 o2z 3.3000 0.0800 - 1.0 2 si4 4.4050 0.1980 - 1.0 2 si4c 4.2900 0.1310 - 1.0 3 c4o 3.8150 0.0680 - 1.0 3 h1o 1.0870 0.0080 - 1.0 3 o2 3.3000 0.0800 - 1.0 3 o2e 3.3000 0.1200 - 1.0 3 o2h 3.5800 0.0960 - 1.0 4 n2= 3.8300 0.0960 - 1.0 4 p4= 4.2950 0.0650 - 1.0 5 he 2.9000 0.0050 - 1.0 5 ne 3.2000 0.0550 - 1.0 5 ar 3.8800 0.2000 - 1.0 5 kr 4.3000 0.2800 - 1.0 5 xe 4.2600 0.3900 - 1.0 5 h1h 1.4210 0.0216 - 1.0 5 n1n 3.8008 0.0598 - 1.0 5 c1o 4.0120 0.0530 - 1.0 5 o1o 3.4758 0.0780 - 1.0 5 o1c 3.6020 0.0850 - 1.0 5 n1o 3.4600 0.1280 - 1.0 5 o1n 3.3000 0.1560 - 1.0 5 c2= 3.9150 0.0680 - 1.0 5 s2= 4.0470 0.1250 - 1.0 5 n2o 3.5290 0.3330 - 1.0 5 o1= 3.4300 0.1920 - 1.0 5 o1=* 3.3600 0.0670 - 1.0 5 s1= 4.0070 0.3130 - 1.0 6 n3o 3.7600 0.0480 - 1.0 6 o12 3.4000 0.0480 - 1.0 6 o2n 3.6500 0.2000 - 1.0 7 c3' 3.9000 0.0640 - 1.0 7 n3m 3.7200 0.1500 - 1.0 7 o2s 3.3000 0.0960 - 1.1 8 c4o 3.8700 0.0748 - 1.1 8 c41o 3.8700 0.1080 - 1.1 8 c43o 3.6700 0.0498 - 1.0 9 c4z 3.6500 0.0800 - 1.0 9 n1z 3.5200 0.0850 - 1.0 9 n2t 3.3000 0.0500 - 1.0 9 n2z 3.4000 0.1200 - - -#bond_increments compass - -!Ver Ref I J DeltaIJ DeltaJI -!---- --- ---- ---- ------- ------- - 1.0 1 c3a c3a 0.0000 0.0000 - 1.0 1 c3a c4 0.0000 0.0000 - 1.0 1 c3a h1 -0.1268 0.1268 - 1.0 1 c4 c4 0.0000 0.0000 - 1.0 1 c4 h1 -0.0530 0.0530 - 1.0 2 o2z si4 -0.2225 0.2225 - 1.0 3 c3a o2e 0.0420 -0.0420 - 1.0 3 c3a o2h 0.0420 -0.0420 - 1.0 3 c4 o2e 0.1600 -0.1600 - 1.0 3 c4 o2h 0.1600 -0.1600 - 1.0 3 h1 o2 0.4200 -0.4200 - 1.0 3 h1 o2h 0.4200 -0.4200 - 1.0 4 c3a n2= 0.1990 -0.1990 - 1.0 4 c3a p4= -0.0600 0.0600 - 1.0 4 c4 n2= 0.3450 -0.3450 - 1.0 4 c4 p4= -0.0500 0.0500 - 1.0 4 cl1p p4= -0.1200 0.1200 - 1.0 4 f1p p4= -0.1800 0.1800 - 1.0 4 h1 n2= 0.3280 -0.3280 - 1.0 4 h1 p4= -0.0500 0.0500 - 1.0 4 n2= n2= 0.0000 0.0000 - 1.0 4 n2= n3 0.0250 -0.0250 - 1.0 4 n2= o2 -0.0430 0.0430 - 1.0 4 n2= p4= -0.3500 0.3500 - 1.0 4 n3 p4= -0.1200 0.1200 - 1.0 4 o2 p4= -0.1400 0.1400 - 1.0 5 c1o o1c -0.0203 0.0203 - 1.0 5 c2= o1= 0.4000 -0.4000 - 1.0 5 c2= s1= 0.0258 -0.0258 - 1.0 5 n2o o1= 0.0730 -0.0730 - 1.0 5 h1h h1h 0.0000 0.0000 - 1.0 5 n1n n1n 0.0000 0.0000 - 1.0 5 n1o o1n 0.0288 -0.0288 - 1.0 5 o1= s2= -0.2351 0.2351 - 1.0 5 o1o o1o 0.0000 0.0000 - 1.0 6 c3a n3o 0.2390 -0.2390 - 1.0 6 c4 n3o 0.2100 -0.2100 - 1.0 6 c4 o2n 0.3170 -0.3170 - 1.0 6 h1 n3o 0.1880 -0.1880 - 1.0 6 n3o o1= 0.4280 -0.4280 - 1.0 6 n3o o2n 0.0010 -0.0010 - 1.0 7 c3' o2e 0.1120 -0.1120 - 1.0 7 c3' c4 0.0000 0.0000 - 1.0 7 c3' o1= 0.4500 -0.4500 - 1.0 7 c3' c3a 0.0350 -0.0350 - 1.0 7 c3' n3m 0.0000 0.0000 - 1.0 7 c3a n3m 0.0950 -0.0950 - 1.1 8 h1 o2h 0.4100 -0.4100 - 1.0 9 n2z c4 -0.3110 0.3110 - 1.0 9 n2z h1 -0.3350 0.3350 - 1.0 9 n2t n1t 0.3860 -0.3860 - 1.0 9 n2t n2z 0.2470 -0.2470 - 1.0 10 c3a si4 -0.1170 0.1170 - 1.0 10 c4 si4 -0.1350 0.1350 - 1.0 10 h1 si4 -0.1260 0.1260 - -#templates compass - -type: ? - ! anything - template: (>*) -end_type - -type: ar - ! Argon atom - template: (>Ar) -end_type - -type:c1o - ! Carbon in CO - template: [>C[~O]] -end_type - -type:c2= - ! Carbon in =C= (e.g. CO2, CS2) - template: [>C[~*][~*]] -end_type - -type:c3' - ! Carbonyl carbon [one polar substituent such as O,N] - ! e.g. amide, acid and ester - template: (>C (~O) (~*) (~*)) - atom_test:1 - hybridization:sp2 - end_test - atom_test:3 - allowed_elements: C, H - end_test - atom_test:4 - allowed_elements: O, N - end_test -end_type - -type:c3a - ! SP2 aromatic carbon - template:(>C(~*)(~*)(~*)) - atom_test:1 - hybridization: SP2 - aromaticity:AROMATIC - end_test -end_type - -type:c3a - ! Transferred from pcff - may not be required. - ! This is used for aromatic carbons that fail the aromaticity test because - ! the current ring checker is too lame to figure on a ring with more than - ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict - ! with the above 'c3a' definition. This can be removed when the ring checker - ! is made more robust. - template: [>C(-*)(:*)(:*)] - atom_test:1 - hybridization:SP2 - aromaticity:NON_AROMATIC - end_test -end_type - -type:c4 - ! generic SP3 carbon - template: (>C(-*)(-*)(-*)(-*)) - atom_test:1 - hybridization:SP3 - end_test -end_type - -type:c41o - ! Carbon, sp3, in methanol (and dimethyl ether?) - template: [>C(-O(-*))(-H)(-H)(-H)] - atom_test:1 - hybridization:SP3 - end_test - atom_test:3 - allowed_elements:C,H -end_type - -type: c43 - ! sp3 carbon with 1 h and 3 heavy atoms - template: (>C(-H)(-*)(-*)(-*)) - atom_test:1 - hybridization:SP3 - atom_test:3 - disallowed_elements:H - atom_test:4 - disallowed_elements:H - atom_test:5 - disallowed_elements:H - end_test -end_type - -type:c43o - ! Carbon, sp3, in secondary alcohols - template: [>C(-O(-H))(-H)(-C)(-C)] - atom_test:1 - hybridization:SP3 - end_test -end_type - -type: c44 - ! sp3 carbon with four heavy atoms attached - template: (>C(-*)(-*)(-*)(-*)) - atom_test:1 - hybridization:SP3 - atom_test:2 - disallowed_elements:H - atom_test:3 - disallowed_elements:H - atom_test:4 - disallowed_elements:H - atom_test:5 - disallowed_elements:H - end_test -end_type - -type: c4o - ! alpha carbon (e.g. alpha to oxygen in ethers and alcohols) - template: (>C(-O)(-*)(-*)(-*)) - atom_test:1 - hybridization:SP3 - end_test -end_type - -type: c4z - ! Carbon, sp3, bonded to -N3 (azides) - template: (>C(-N(~N(~N)))(-*)(-*)(-*)) - atom_test:1 - hybridization:SP3 - end_test -end_type - -type:h1 - ! nonpolar hydrogen - template: (>H (-*) ) - atom_test:2 - allowed_elements:C,Si - end_test -end_type - -type:h1h - ! Hydrogen in H2 - template: [>H[-H]] -end_type - -type:h1o - ! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff) - template: (>H(-*)) - atom_test:2 - allowed_elements:O,N,F - end_test -end_type - -type: he - ! Helium atom - template: (>He) -end_type - -type: kr - ! Krypton atom - template: (>Kr) -end_type - -type:n1n - ! Nitrogen in N2 - template: [>N[~N]] -end_type - -type:n1o - ! Nitrogen in NO - template: [>N[~O]] -end_type - -type:n1z - ! Nitrogen, terminal atom in -N3 - template: [>N[~N[~N(~*)]]] -end_type - -type:n2= - ! Nitrogen (in phosphazenes, or generic???) - template: [>N(~*)(~*)] -end_type - -type:n2o - ! Nitrogen in NO2 - template: [>N[~O][~O]] -end_type - -type:n2t - ! Nitrogen, central atom in -N3 - template: [>N[~N][~N(~*)]] -end_type - -type:n2z - ! Nitrogen, first atom in -N3 - template: (>N[~N[~N]](~*)) -end_type - -type: n3m - ! sp3 nitrogen in amides without hydrogen - template: (>N(-C[=O])(-C)(-C)) - atom_test:1 - hybridization:SP3 - end_test -end_type - -type: n3o - ! Nitrogen in nitro group - template: (>N[~O][~O](~O(~C))) -end_type - -type: ne - ! Neon atom - template: (>Ne) -end_type - -type:o1= - ! Oxygen in NO2 and SO2 [and carbonyl] - template: (>O(~*)) - atom_test:2 - allowed_elements:N,S,C - end_test -end_type - -type:o1=* - ! Oxygen in CO2 - template: [>O[~C[~O]]] -end_type - -type:o12 - ! Oxygen in nitro group -NO2 - template: [>O[~N[~O](~*)]] -end_type - -type:o1c - ! Oxygen in CO - template: [>O[~C]] -end_type - -type:o1n - ! Oxygen in NO - template: [>O[~N]] -end_type - -type:o1o - ! Oxygen in O2 - template: [>O[~O]] -end_type - -type:o2 - ! Generic oxygen with two bonds attached - template: [>O(~*)(~*)] -end_type - -type:o2e - ! Ether oxygen - template: [>O(-C)(-C)] - atom_test: 1 - aromaticity:NON_AROMATIC - end_test -end_type - -type:o2h - ! Hydroxyl oxygen - template: (>O[-H](~*)) -end_type - -type:o2n - ! Oxygen in nitrates - template: (>O[~N[~O][~O]](~C)) -end_type - -type:o2s - ! Ester oxygen - template: (>O[~C[~O](~*)](~C)) -end_type - -type: o2z - ! Oxygen in siloxanes and zeolites - template: (>O(-Si)(-*) ) - atom_test: 3 - allowed_elements: Si, H - end_test -end_type - -type: p4= - ! Phosphorous [in phosphazenes] - template: (>P(~*)(~*)(~*)(~*)) -end_type - -type:s1= - ! Sulfur in CS2 - template: [>S[~C[~S]]] -end_type - -type:s2= - ! Sulfur in SO2 - template: [>S[~O][~O]] -end_type - -type: si4 - ! Generic silicon with four bonds attached - template: (>Si(-*)(-*)(-*)(-*)) -end_type - -type: si4c - ! A subset of si4, non-hydrogen atom attached [siloxanes??] - template: (>Si(-O)(-*)(-*)(-*)) - atom_test: 3 - allowed_elements: O, C - end_test - atom_test: 4 - allowed_elements: O, C - end_test - atom_test: 5 - allowed_elements: O, C - end_test -end_type - -type: xe - ! Xenon atom - template: (>Xe) -end_type - -precedence: -(? - (ar) - (c1o) - (c2=) - (c3a) (c3') - (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) ) - (h1) (h1h) (h1o) - (he) - (kr) - (n1n) (n1o) (n1z) - (n2= (n2o) (n2t) (n2z) ) - (n3m) (n3o) - (ne) - (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o) - (o2 (o2e(o2s)) (o2h) (o2n) (o2z) ) - (p4=) - (s1=) - (s2=) - (si4 (si4c) ) - (xe) -) -end_precedence - - - -#reference 1 -@Author tester -@Date 01-Jun-09 -Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998) - -This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that -we neither support this version, nor make any warranty as to the correctness of the parameters. -We have checked the numbers against the literature, but of course there may still be errors, -including errors of interpretation. Also, the current version of COMPASS may well be different -that that originally published. - -If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com - -#reference 2 -@Author tester -@Date 27-Jun-09 -Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z) - -#reference 3 -@Author tester -@Date 27-Jun-09 -Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997) - -#reference 4 -@Author tester -@Date 30-Jun-09 -Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998) - -#reference 5 -@Author tester -@Date 28-Jun-09 -Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000) - -#reference 6 -@Author tester -@Date 29-Jun-09 -Parameters for nitrate esters from JPC B104, 2477-89 (2000) - -#reference 7 -@Author tester -@Date 30-Jun-09 -Parameters for Ultem (imides) from Polymer 43, 599-607 (2002) - -#reference 8 -@Author tester -@Date 30-Jun-09 -Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004) - -#reference 9 -@Author tester -@Date 30-Jun-09 -Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004) - -#reference 10 -@Author tester -@Date 02-Jul-09 -Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff) diff --git a/tools/moltemplate/moltemplate/force_fields/compass_published.lt b/tools/moltemplate/moltemplate/force_fields/compass_published.lt deleted file mode 100644 index 3ec7595f28..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/compass_published.lt +++ /dev/null @@ -1,4148 +0,0 @@ -# This file was generated automatically using: -# msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt - -# This is an incomplete version of the COMPASS force field based on available -# public sources. Parameters for common atoms and many groups are missing -# (for example, sp2 carbons and the NH2 amine group). The commercial version -# of COMPASS is much larger and presumably includes more up to date -# parameters and parameters for a wider range of atom types and molecule types. -# (However files containing those force field parameters have not been publicly -# disclosed.) We would like to thank Materials Design Inc. for collecting -# these force field parameters and making them publicly available. - -# USAGE: You can create molecules using this force-field this way: -# -# MyMolecule inherits COMPASS { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:C1 $mol @atom:c4 0.00 -0.6695 0.000000 0.000000 -# $atom:H11 $mol @atom:h1 0.00 -1.234217 -0.854458 0.000000 -# : : : : : : -# } -# } -# -# You can omit the atom charge in your molecule definition. -# (Partial charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:c4", "@atom:h1") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "Data Masses" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - - -COMPASS { - - - # AtomType Mass # "Description" (version, reference) - - write_once("Data Masses") { - @atom:ar 39.944 # Ar, "argon" (ver=1.0, ref=5) - @atom:c3a 12.01115 # C, "aromatic carbon" (ver=1.0, ref=1) - @atom:c1o 12.01115 # C, "carbon in CO" (ver=1.0, ref=5) - @atom:c2= 12.01115 # C, "carbon in CO2 and CS2" (ver=1.0, ref=5) - @atom:c3prime 12.01115 # C, "carbonyl carbon [one polar substituent]" (ver=1.0, ref=7) - @atom:c4 12.01115 # C, "generic sp3 carbon" (ver=1.0, ref=1) - @atom:c41o 12.01115 # C, "carbon, sp3, in methanol" (ver=1.0, ref=8) - @atom:c43o 12.01115 # C, "carbon, sp3 in secondary alcohols" (ver=1.0, ref=8) - @atom:c43 12.01115 # C, "sp3 carbon with three heavy atoms attached" (ver=1.0, ref=1) - @atom:c44 12.01115 # C, "sp3 carbon with four heavy atoms attached" (ver=1.0, ref=1) - @atom:c4o 12.01115 # C, "alpha carbon" (ver=1.0, ref=3) - @atom:c4z 12.01115 # C, "carbon, sp3, bonded to -N3" (ver=1.0, ref=9) - @atom:h1 1.00797 # H, "nonpolar hydrogen" (ver=1.0, ref=1) - @atom:h1h 1.00797 # H, "hydrogen in H2" (ver=1.0, ref=5) - @atom:h1o 1.00797 # H, "strongly polar hydrogen, bonded to O,F" (ver=1.0, ref=3) - @atom:he 4.003 # He, "helium" (ver=1.0, ref=5) - @atom:kr 83.8 # Kr, "krypton" (ver=1.0, ref=5) - @atom:n1n 14.0067 # N, "nitrogen in N2" (ver=1.0, ref=5) - @atom:n1o 14.0067 # N, "nitrogen in NO" (ver=1.0, ref=5) - @atom:n1z 14.0067 # N, "nitrogen, terminal atom in -N3" (ver=1.0, ref=5) - @atom:n2= 14.0067 # N, "nitrogen" (ver=1.0, ref=4) - @atom:n2o 14.0067 # N, "nitrogen in NO2" (ver=1.0, ref=5) - @atom:n2t 14.0067 # N, "nitrogen, central atom in -N3" (ver=1.0, ref=9) - @atom:n2z 14.0067 # N, "nitrogen, first atom in -N3" (ver=1.0, ref=9) - @atom:n3m 14.0067 # N, "sp3 nitrogen in amides without hydrogen" (ver=1.0, ref=7) - @atom:n3o 14.0067 # N, "nitrogen in nitro group" (ver=1.0, ref=6) - @atom:ne 20.183 # Ne, "neon" (ver=1.0, ref=5) - @atom:o1= 15.9994 # O, "oxygen in NO2 and SO2 [and carbonyl]" (ver=1.0, ref=5) - @atom:o1=star 15.9994 # O, "oxygen in CO2" (ver=1.0, ref=5) - @atom:o12 15.9994 # O, "oxygen in nitro group (-NO2)" (ver=1.0, ref=6) - @atom:o1c 15.9994 # O, "oxygen in CO" (ver=1.0, ref=5) - @atom:o1n 15.9994 # O, "oxygen in NO" (ver=1.0, ref=5) - @atom:o1o 15.9994 # O, "oxygen in O2" (ver=1.0, ref=5) - @atom:o2 15.9994 # O, "generic oxygen with two bonds attached" (ver=1.0, ref=2) - @atom:o2e 15.9994 # O, "ether oxygen" (ver=1.0, ref=3) - @atom:o2h 15.9994 # O, "hydroxyl oxygen" (ver=1.0, ref=3) - @atom:o2n 15.9994 # O, "oxygen in nitrates" (ver=1.0, ref=6) - @atom:o2s 15.9994 # O, "ester oxygen" (ver=1.0, ref=7) - @atom:o2z 15.9994 # O, "oxygen, in siloxanes and zeolites" (ver=1.0, ref=2) - @atom:p4= 30.9738 # P, "phosphorous" (ver=1.0, ref=4) - @atom:s1= 32.064 # S, "sulfur in CS2" (ver=1.0, ref=5) - @atom:s2= 32.064 # S, "sulfur in SO2" (ver=1.0, ref=5) - @atom:si4 28.086 # Si, "generic silicon with four bonds attached" (ver=1.0, ref=2) - @atom:si4c 28.086 # Si, "a subset of si4, non-hydrogen atom attached [siloxanes]" (ver=1.0, ref=2) - @atom:xe 131.3 # Xe, "xenon" (ver=1.0, ref=5) - } #(end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using abovee are equivalent to the complete - # @atom names used below: - - replace{ @atom:ar @atom:ar,par,bar,aar,dar,iar } - replace{ @atom:c3a @atom:c3a,pc3a,bc3a,ac3a,dc3a,ic3a } - replace{ @atom:c1o @atom:c1o,pc1o,bc1o,ac1o,dc1o,ic1o } - replace{ @atom:c2= @atom:c2=,pc2=,bc2=,ac2=,dc2=,ic2= } - replace{ @atom:c3prime @atom:c3prime,pc3prime,bc3prime,ac3prime,dc3prime,ic3prime } - replace{ @atom:c4 @atom:c4,pc4,bc4,ac4,dc4,ic4 } - replace{ @atom:c41o @atom:c41o,pc41o,bc4,ac4,dc4,ic4 } - replace{ @atom:c43o @atom:c43o,pc43o,bc4,ac4,dc4,ic4 } - replace{ @atom:c43 @atom:c43,pc43,bc4,ac4,dc4,ic4 } - replace{ @atom:c44 @atom:c44,pc44,bc4,ac4,dc4,ic4 } - replace{ @atom:c4o @atom:c4o,pc4o,bc4,ac4,dc4,ic4 } - replace{ @atom:c4z @atom:c4z,pc4z,bc4,ac4,dc4,ic4 } - replace{ @atom:h1 @atom:h1,ph1,bh1,ah1,dh1,ih1 } - replace{ @atom:h1h @atom:h1h,ph1h,bh1h,ah1,dh1,ih1 } - replace{ @atom:h1o @atom:h1o,ph1o,bh1,ah1,dh1,ih1 } - replace{ @atom:he @atom:he,phe,bhe,ahe,dhe,ihe } - replace{ @atom:kr @atom:kr,pkr,bkr,akr,dkr,ikr } - replace{ @atom:n1n @atom:n1n,pn1n,bn1n,an1n,dn1n,in1n } - replace{ @atom:n1o @atom:n1o,pn1o,bn1o,an1o,dn1o,in1o } - replace{ @atom:n1z @atom:n1z,pn1z,bn1t,an1t,dn1t,in1t } - replace{ @atom:n2= @atom:n2=,pn2=,bn2=,an2=,dn2=,in2= } - replace{ @atom:n2o @atom:n2o,pn2o,bn2o,an2o,dn2o,in2o } - replace{ @atom:n2t @atom:n2t,pn2t,bn2t,an2t,dn2t,in2t } - replace{ @atom:n2z @atom:n2z,pn2z,bn2z,an2z,dn2z,in2z } - replace{ @atom:n3m @atom:n3m,pn3m,bn3m,an3m,dn3m,in3m } - replace{ @atom:n3o @atom:n3o,pn3o,bn3o,an3o,dn3o,in3o } - replace{ @atom:ne @atom:ne,pne,bne,ane,dne,ine } - replace{ @atom:o1= @atom:o1=,po1=,bo1=,ao1=,do1=,io1= } - replace{ @atom:o1=star @atom:o1=star,po1=star,bo1=,ao1=,do1=,io1= } - replace{ @atom:o12 @atom:o12,po12,bo1=,ao1=,do1=,io1= } - replace{ @atom:o1c @atom:o1c,po1c,bo1c,ao1c,do1c,io1c } - replace{ @atom:o1n @atom:o1n,po1n,bo1n,ao1n,do1n,io1n } - replace{ @atom:o1o @atom:o1o,po1o,bo1o,ao1o,do1o,io1o } - replace{ @atom:o2 @atom:o2,po2,bo2,ao2,do2,io2 } - replace{ @atom:o2e @atom:o2e,po2e,bo2e,ao2,do2,io2 } - replace{ @atom:o2h @atom:o2h,po2h,bo2h,ao2,do2,io2 } - replace{ @atom:o2n @atom:o2n,po2n,bo2n,ao2n,do2,io2 } - replace{ @atom:o2s @atom:o2s,po2s,bo2e,ao2,do2,io2 } - replace{ @atom:o2z @atom:o2z,po2z,bo2z,ao2z,do2z,io2z } - replace{ @atom:p4= @atom:p4=,pp4=,bp4=,ap4=,dp4=,ip4= } - replace{ @atom:s1= @atom:s1=,ps1=,bs1=,as1=,ds1=,is1= } - replace{ @atom:s2= @atom:s2=,ps2=,bs2=,as2=,ds2=,is2= } - replace{ @atom:si4 @atom:si4,psi4,bsi4,asi4,dsi4,isi4 } - replace{ @atom:si4c @atom:si4c,psi4c,bsi4,asi4,dsi4,isi4 } - replace{ @atom:xe @atom:xe,pxe,bxe,axe,dxe,ixe } - - - - - # --------------- Non-Bonded Interactions: --------------------- - # Syntax: - # pair_coeff AtomType1 AtomType2 pair_style_name parameters... - - write_once("In Settings") { - pair_coeff @atom:*,pc3a,b*,a*,d*,i* @atom:*,pc3a,b*,a*,d*,i* lj/class2/coul/long 0.0680 3.9150 # (ver=1.0, ref=1) - pair_coeff @atom:*,pc4,b*,a*,d*,i* @atom:*,pc4,b*,a*,d*,i* lj/class2/coul/long 0.0620 3.8540 # (ver=1.0, ref=1) - pair_coeff @atom:*,pc43,b*,a*,d*,i* @atom:*,pc43,b*,a*,d*,i* lj/class2/coul/long 0.0400 3.8540 # (ver=1.0, ref=1) - pair_coeff @atom:*,pc44,b*,a*,d*,i* @atom:*,pc44,b*,a*,d*,i* lj/class2/coul/long 0.0200 3.8540 # (ver=1.0, ref=1) - pair_coeff @atom:*,ph1,b*,a*,d*,i* @atom:*,ph1,b*,a*,d*,i* lj/class2/coul/long 0.0230 2.8780 # (ver=1.0, ref=1) - pair_coeff @atom:*,po2z,b*,a*,d*,i* @atom:*,po2z,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.3000 # (ver=1.0, ref=2) - pair_coeff @atom:*,psi4,b*,a*,d*,i* @atom:*,psi4,b*,a*,d*,i* lj/class2/coul/long 0.1980 4.4050 # (ver=1.0, ref=2) - pair_coeff @atom:*,psi4c,b*,a*,d*,i* @atom:*,psi4c,b*,a*,d*,i* lj/class2/coul/long 0.1310 4.2900 # (ver=1.0, ref=2) - pair_coeff @atom:*,pc4o,b*,a*,d*,i* @atom:*,pc4o,b*,a*,d*,i* lj/class2/coul/long 0.0748 3.8700 # (ver=1.1, ref=8) - pair_coeff @atom:*,ph1o,b*,a*,d*,i* @atom:*,ph1o,b*,a*,d*,i* lj/class2/coul/long 0.0080 1.0870 # (ver=1.0, ref=3) - pair_coeff @atom:*,po2,b*,a*,d*,i* @atom:*,po2,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.3000 # (ver=1.0, ref=3) - pair_coeff @atom:*,po2e,b*,a*,d*,i* @atom:*,po2e,b*,a*,d*,i* lj/class2/coul/long 0.1200 3.3000 # (ver=1.0, ref=3) - pair_coeff @atom:*,po2h,b*,a*,d*,i* @atom:*,po2h,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.5800 # (ver=1.0, ref=3) - pair_coeff @atom:*,pn2=,b*,a*,d*,i* @atom:*,pn2=,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.8300 # (ver=1.0, ref=4) - pair_coeff @atom:*,pp4=,b*,a*,d*,i* @atom:*,pp4=,b*,a*,d*,i* lj/class2/coul/long 0.0650 4.2950 # (ver=1.0, ref=4) - pair_coeff @atom:*,phe,b*,a*,d*,i* @atom:*,phe,b*,a*,d*,i* lj/class2/coul/long 0.0050 2.9000 # (ver=1.0, ref=5) - pair_coeff @atom:*,pne,b*,a*,d*,i* @atom:*,pne,b*,a*,d*,i* lj/class2/coul/long 0.0550 3.2000 # (ver=1.0, ref=5) - pair_coeff @atom:*,par,b*,a*,d*,i* @atom:*,par,b*,a*,d*,i* lj/class2/coul/long 0.2000 3.8800 # (ver=1.0, ref=5) - pair_coeff @atom:*,pkr,b*,a*,d*,i* @atom:*,pkr,b*,a*,d*,i* lj/class2/coul/long 0.2800 4.3000 # (ver=1.0, ref=5) - pair_coeff @atom:*,pxe,b*,a*,d*,i* @atom:*,pxe,b*,a*,d*,i* lj/class2/coul/long 0.3900 4.2600 # (ver=1.0, ref=5) - pair_coeff @atom:*,ph1h,b*,a*,d*,i* @atom:*,ph1h,b*,a*,d*,i* lj/class2/coul/long 0.0216 1.4210 # (ver=1.0, ref=5) - pair_coeff @atom:*,pn1n,b*,a*,d*,i* @atom:*,pn1n,b*,a*,d*,i* lj/class2/coul/long 0.0598 3.8008 # (ver=1.0, ref=5) - pair_coeff @atom:*,pc1o,b*,a*,d*,i* @atom:*,pc1o,b*,a*,d*,i* lj/class2/coul/long 0.0530 4.0120 # (ver=1.0, ref=5) - pair_coeff @atom:*,po1o,b*,a*,d*,i* @atom:*,po1o,b*,a*,d*,i* lj/class2/coul/long 0.0780 3.4758 # (ver=1.0, ref=5) - pair_coeff @atom:*,po1c,b*,a*,d*,i* @atom:*,po1c,b*,a*,d*,i* lj/class2/coul/long 0.0850 3.6020 # (ver=1.0, ref=5) - pair_coeff @atom:*,pn1o,b*,a*,d*,i* @atom:*,pn1o,b*,a*,d*,i* lj/class2/coul/long 0.1280 3.4600 # (ver=1.0, ref=5) - pair_coeff @atom:*,po1n,b*,a*,d*,i* @atom:*,po1n,b*,a*,d*,i* lj/class2/coul/long 0.1560 3.3000 # (ver=1.0, ref=5) - pair_coeff @atom:*,pc2=,b*,a*,d*,i* @atom:*,pc2=,b*,a*,d*,i* lj/class2/coul/long 0.0680 3.9150 # (ver=1.0, ref=5) - pair_coeff @atom:*,ps2=,b*,a*,d*,i* @atom:*,ps2=,b*,a*,d*,i* lj/class2/coul/long 0.1250 4.0470 # (ver=1.0, ref=5) - pair_coeff @atom:*,pn2o,b*,a*,d*,i* @atom:*,pn2o,b*,a*,d*,i* lj/class2/coul/long 0.3330 3.5290 # (ver=1.0, ref=5) - pair_coeff @atom:*,po1=,b*,a*,d*,i* @atom:*,po1=,b*,a*,d*,i* lj/class2/coul/long 0.1920 3.4300 # (ver=1.0, ref=5) - pair_coeff @atom:*,po1=star,b*,a*,d*,i* @atom:*,po1=star,b*,a*,d*,i* lj/class2/coul/long 0.0670 3.3600 # (ver=1.0, ref=5) - pair_coeff @atom:*,ps1=,b*,a*,d*,i* @atom:*,ps1=,b*,a*,d*,i* lj/class2/coul/long 0.3130 4.0070 # (ver=1.0, ref=5) - pair_coeff @atom:*,pn3o,b*,a*,d*,i* @atom:*,pn3o,b*,a*,d*,i* lj/class2/coul/long 0.0480 3.7600 # (ver=1.0, ref=6) - pair_coeff @atom:*,po12,b*,a*,d*,i* @atom:*,po12,b*,a*,d*,i* lj/class2/coul/long 0.0480 3.4000 # (ver=1.0, ref=6) - pair_coeff @atom:*,po2n,b*,a*,d*,i* @atom:*,po2n,b*,a*,d*,i* lj/class2/coul/long 0.2000 3.6500 # (ver=1.0, ref=6) - pair_coeff @atom:*,pc3prime,b*,a*,d*,i* @atom:*,pc3prime,b*,a*,d*,i* lj/class2/coul/long 0.0640 3.9000 # (ver=1.0, ref=7) - pair_coeff @atom:*,pn3m,b*,a*,d*,i* @atom:*,pn3m,b*,a*,d*,i* lj/class2/coul/long 0.1500 3.7200 # (ver=1.0, ref=7) - pair_coeff @atom:*,po2s,b*,a*,d*,i* @atom:*,po2s,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.3000 # (ver=1.0, ref=7) - pair_coeff @atom:*,pc41o,b*,a*,d*,i* @atom:*,pc41o,b*,a*,d*,i* lj/class2/coul/long 0.1080 3.8700 # (ver=1.1, ref=8) - pair_coeff @atom:*,pc43o,b*,a*,d*,i* @atom:*,pc43o,b*,a*,d*,i* lj/class2/coul/long 0.0498 3.6700 # (ver=1.1, ref=8) - pair_coeff @atom:*,pc4z,b*,a*,d*,i* @atom:*,pc4z,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.6500 # (ver=1.0, ref=9) - pair_coeff @atom:*,pn1z,b*,a*,d*,i* @atom:*,pn1z,b*,a*,d*,i* lj/class2/coul/long 0.0850 3.5200 # (ver=1.0, ref=9) - pair_coeff @atom:*,pn2t,b*,a*,d*,i* @atom:*,pn2t,b*,a*,d*,i* lj/class2/coul/long 0.0500 3.3000 # (ver=1.0, ref=9) - pair_coeff @atom:*,pn2z,b*,a*,d*,i* @atom:*,pn2z,b*,a*,d*,i* lj/class2/coul/long 0.1200 3.4000 # (ver=1.0, ref=9) - } #(end of pair_coeffs) - - - - # ---------- Charge By Bond (a.k.a. "bond equivalences") ---------- - - - - write_once("Data Charge By Bond") { - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1260 0.1260 # (ver=1.0, ref=10) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1350 0.1350 # (ver=1.0, ref=10) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1170 0.1170 # (ver=1.0, ref=10) - @atom:*,p*,bn2t,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.2470 -0.2470 # (ver=1.0, ref=9) - @atom:*,p*,bn1t,a*,d*,i* @atom:*,p*,bn2t,a*,d*,i* -0.3860 0.3860 # (ver=1.0, ref=9) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.3350 -0.3350 # (ver=1.0, ref=9) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.3110 -0.3110 # (ver=1.0, ref=9) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn3m,a*,d*,i* 0.0950 -0.0950 # (ver=1.0, ref=7) - @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bn3m,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=7) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc3prime,a*,d*,i* -0.0350 0.0350 # (ver=1.0, ref=7) - @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4500 -0.4500 # (ver=1.0, ref=7) - @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=7) - @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.1120 -0.1120 # (ver=1.0, ref=7) - @atom:*,p*,bn3o,a*,d*,i* @atom:*,p*,bo2n,a*,d*,i* 0.0010 -0.0010 # (ver=1.0, ref=6) - @atom:*,p*,bn3o,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4280 -0.4280 # (ver=1.0, ref=6) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.1880 -0.1880 # (ver=1.0, ref=6) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2n,a*,d*,i* 0.3170 -0.3170 # (ver=1.0, ref=6) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.2100 -0.2100 # (ver=1.0, ref=6) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.2390 -0.2390 # (ver=1.0, ref=6) - @atom:*,p*,bo1o,a*,d*,i* @atom:*,p*,bo1o,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5) - @atom:*,p*,bo1=,a*,d*,i* @atom:*,p*,bs2=,a*,d*,i* -0.2351 0.2351 # (ver=1.0, ref=5) - @atom:*,p*,bn1o,a*,d*,i* @atom:*,p*,bo1n,a*,d*,i* 0.0288 -0.0288 # (ver=1.0, ref=5) - @atom:*,p*,bn1n,a*,d*,i* @atom:*,p*,bn1n,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5) - @atom:*,p*,bh1h,a*,d*,i* @atom:*,p*,bh1h,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5) - @atom:*,p*,bn2o,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.0730 -0.0730 # (ver=1.0, ref=5) - @atom:*,p*,bc2=,a*,d*,i* @atom:*,p*,bs1=,a*,d*,i* 0.0258 -0.0258 # (ver=1.0, ref=5) - @atom:*,p*,bc2=,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4000 -0.4000 # (ver=1.0, ref=5) - @atom:*,p*,bc1o,a*,d*,i* @atom:*,p*,bo1c,a*,d*,i* -0.0203 0.0203 # (ver=1.0, ref=5) - @atom:*,p*,bo2,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1400 0.1400 # (ver=1.0, ref=4) - @atom:*,p*,bn3,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1200 0.1200 # (ver=1.0, ref=4) - @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.3500 0.3500 # (ver=1.0, ref=4) - @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bo2,a*,d*,i* -0.0430 0.0430 # (ver=1.0, ref=4) - @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bn3,a*,d*,i* 0.0250 -0.0250 # (ver=1.0, ref=4) - @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=4) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0500 0.0500 # (ver=1.0, ref=4) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.3280 -0.3280 # (ver=1.0, ref=4) - @atom:*,p*,bf1p,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1800 0.1800 # (ver=1.0, ref=4) - @atom:*,p*,bcl1p,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1200 0.1200 # (ver=1.0, ref=4) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0500 0.0500 # (ver=1.0, ref=4) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.3450 -0.3450 # (ver=1.0, ref=4) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0600 0.0600 # (ver=1.0, ref=4) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.1990 -0.1990 # (ver=1.0, ref=4) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bo2,a*,d*,i* 0.4200 -0.4200 # (ver=1.0, ref=3) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.1600 -0.1600 # (ver=1.0, ref=3) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.1600 -0.1600 # (ver=1.0, ref=3) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.0420 -0.0420 # (ver=1.0, ref=3) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.0420 -0.0420 # (ver=1.0, ref=3) - @atom:*,p*,bo2z,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.2225 0.2225 # (ver=1.0, ref=2) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bh1,a*,d*,i* -0.0530 0.0530 # (ver=1.0, ref=1) - @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bh1,a*,d*,i* -0.1268 0.1268 # (ver=1.0, ref=1) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1) - @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc3a,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1) - @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.4100 -0.4100 # (ver=1.1, ref=8) - } #(end of Charge by Bond (bond equivalences)) - - - - - - # --------------- Bond Interactions: --------------------- - - - # -- Rules for generating (2-body) "bond" interactions: -- - # BondType AtomType1 AtomType2 - - write_once("Data Bonds By Type") { - @bond:c4,n3m @atom:*,bc4,a*,d*,i* @atom:*,bn3m,a*,d*,i* - @bond:si4,si4 @atom:*,bsi4,a*,d*,i* @atom:*,bsi4,a*,d*,i* - @bond:h1,si4 @atom:*,bh1,a*,d*,i* @atom:*,bsi4,a*,d*,i* - @bond:c4,si4 @atom:*,bc4,a*,d*,i* @atom:*,bsi4,a*,d*,i* - @bond:c3a,si4 @atom:*,bc3a,a*,d*,i* @atom:*,bsi4,a*,d*,i* - @bond:h1,n2z @atom:*,bh1,a*,d*,i* @atom:*,bn2z,a*,d*,i* - @bond:c4,n2z @atom:*,bc4,a*,d*,i* @atom:*,bn2z,a*,d*,i* - @bond:n1t,n2t @atom:*,bn1t,a*,d*,i* @atom:*,bn2t,a*,d*,i* - @bond:n2t,n2z @atom:*,bn2t,a*,d*,i* @atom:*,bn2z,a*,d*,i* - @bond:n1t,n1t @atom:*,bn1t,a*,d*,i* @atom:*,bn1t,a*,d*,i* - @bond:c3a,n3m @atom:*,bc3a,a*,d*,i* @atom:*,bn3m,a*,d*,i* - @bond:c3prime,n3m @atom:*,bc3prime,a*,d*,i* @atom:*,bn3m,a*,d*,i* - @bond:c3a,c3prime @atom:*,bc3a,a*,d*,i* @atom:*,bc3prime,a*,d*,i* - @bond:c3prime,o1= @atom:*,bc3prime,a*,d*,i* @atom:*,bo1=,a*,d*,i* - @bond:c3prime,c4 @atom:*,bc3prime,a*,d*,i* @atom:*,bc4,a*,d*,i* - @bond:c3prime,o2e @atom:*,bc3prime,a*,d*,i* @atom:*,bo2e,a*,d*,i* - @bond:n3o,o2n @atom:*,bn3o,a*,d*,i* @atom:*,bo2n,a*,d*,i* - @bond:n3o,o1= @atom:*,bn3o,a*,d*,i* @atom:*,bo1=,a*,d*,i* - @bond:h1,n3o @atom:*,bh1,a*,d*,i* @atom:*,bn3o,a*,d*,i* - @bond:c4,o2n @atom:*,bc4,a*,d*,i* @atom:*,bo2n,a*,d*,i* - @bond:c4,n3o @atom:*,bc4,a*,d*,i* @atom:*,bn3o,a*,d*,i* - @bond:c3a,n3o @atom:*,bc3a,a*,d*,i* @atom:*,bn3o,a*,d*,i* - @bond:c2=,s1= @atom:*,bc2=,a*,d*,i* @atom:*,bs1=,a*,d*,i* - @bond:n2o,o1= @atom:*,bn2o,a*,d*,i* @atom:*,bo1=,a*,d*,i* - @bond:c2=,o1= @atom:*,bc2=,a*,d*,i* @atom:*,bo1=,a*,d*,i* - @bond:o1=,s2= @atom:*,bo1=,a*,d*,i* @atom:*,bs2=,a*,d*,i* - @bond:n1o,o1n @atom:*,bn1o,a*,d*,i* @atom:*,bo1n,a*,d*,i* - @bond:c1o,o1c @atom:*,bc1o,a*,d*,i* @atom:*,bo1c,a*,d*,i* - @bond:o1o,o1o @atom:*,bo1o,a*,d*,i* @atom:*,bo1o,a*,d*,i* - @bond:n1n,n1n @atom:*,bn1n,a*,d*,i* @atom:*,bn1n,a*,d*,i* - @bond:h1h,h1h @atom:*,bh1h,a*,d*,i* @atom:*,bh1h,a*,d*,i* - @bond:o2,p4= @atom:*,bo2,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:n3,p4= @atom:*,bn3,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:n2=,p4= @atom:*,bn2=,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:h1,p4= @atom:*,bh1,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:h1,n2= @atom:*,bh1,a*,d*,i* @atom:*,bn2=,a*,d*,i* - @bond:f1p,p4= @atom:*,bf1p,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:cl1p,p4= @atom:*,bcl1p,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:c4,p4= @atom:*,bc4,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:c4,n2= @atom:*,bc4,a*,d*,i* @atom:*,bn2=,a*,d*,i* - @bond:c3a,p4= @atom:*,bc3a,a*,d*,i* @atom:*,bp4=,a*,d*,i* - @bond:c3a,n2= @atom:*,bc3a,a*,d*,i* @atom:*,bn2=,a*,d*,i* - @bond:h1,o2h @atom:*,bh1,a*,d*,i* @atom:*,bo2h,a*,d*,i* - @bond:c4,o2h @atom:*,bc4,a*,d*,i* @atom:*,bo2h,a*,d*,i* - @bond:c4,o2e @atom:*,bc4,a*,d*,i* @atom:*,bo2e,a*,d*,i* - @bond:c3a,o2h @atom:*,bc3a,a*,d*,i* @atom:*,bo2h,a*,d*,i* - @bond:c3a,o2e @atom:*,bc3a,a*,d*,i* @atom:*,bo2e,a*,d*,i* - @bond:c3a,o2 @atom:*,bc3a,a*,d*,i* @atom:*,bo2,a*,d*,i* - @bond:o2z,si4 @atom:*,bo2z,a*,d*,i* @atom:*,bsi4,a*,d*,i* - @bond:c4,h1 @atom:*,bc4,a*,d*,i* @atom:*,bh1,a*,d*,i* - @bond:c4,c4 @atom:*,bc4,a*,d*,i* @atom:*,bc4,a*,d*,i* - @bond:c3a,h1 @atom:*,bc3a,a*,d*,i* @atom:*,bh1,a*,d*,i* - @bond:c3a,c4 @atom:*,bc3a,a*,d*,i* @atom:*,bc4,a*,d*,i* - @bond:c3a,c3a @atom:*,bc3a,a*,d*,i* @atom:*,bc3a,a*,d*,i* - } # end of "Data Bonds By Type" section - - - - # ------------ Bond Parameters: ---------- - # For an explanation of these parameters, visit: - # http://lammps.sandia.gov/doc/bond_class2.html - - # Syntax: - # bond_coeff BondTypeName BondStyle parameters... - - - write_once("In Settings") { - bond_coeff @bond:c4,n3m class2 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=10) - bond_coeff @bond:si4,si4 class2 2.3384 114.2164 -140.4212 80.7084 # (ver=1.0, ref=10) - bond_coeff @bond:h1,si4 class2 1.4783 202.7798 -305.3603 280.2685 # (ver=1.0, ref=10) - bond_coeff @bond:c4,si4 class2 1.8995 189.6536 -279.4210 307.5135 # (ver=1.0, ref=10) - bond_coeff @bond:c3a,si4 class2 1.8634 233.2433 -276.8692 161.6659 # (ver=1.0, ref=10) - bond_coeff @bond:h1,n2z class2 1.0221 440.1623 -960.3246 1120.3787 # (ver=1.0, ref=9) - bond_coeff @bond:c4,n2z class2 1.4814 324.4578 -648.9156 757.0681 # (ver=1.0, ref=9) - bond_coeff @bond:n1t,n2t class2 1.1354 1198.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9) - bond_coeff @bond:n2t,n2z class2 1.2343 720.3345 -1542.6689 1799.7804 # (ver=1.0, ref=9) - bond_coeff @bond:n1t,n1t class2 1.1354 1337.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9) - bond_coeff @bond:c3a,n3m class2 1.3950 344.0452 -652.1208 1022.2242 # (ver=1.0, ref=7) - bond_coeff @bond:c3prime,n3m class2 1.3850 359.1591 -558.4730 1146.3810 # (ver=1.0, ref=7) - bond_coeff @bond:c3a,c3prime class2 1.4890 339.3574 -655.7236 670.2362 # (ver=1.0, ref=7) - bond_coeff @bond:c3prime,o1= class2 1.2160 823.7948 -1878.7939 2303.5310 # (ver=1.0, ref=7) - bond_coeff @bond:c3prime,c4 class2 1.5140 312.3719 -465.8290 473.8300 # (ver=1.0, ref=7) - bond_coeff @bond:c3prime,o2e class2 1.3750 368.7309 -832.4784 1274.0231 # (ver=1.0, ref=7) - bond_coeff @bond:n3o,o2n class2 1.4020 300.0000 -1000.0000 2000.0000 # (ver=1.0, ref=6) - bond_coeff @bond:n3o,o1= class2 1.2100 765.0664 -2070.2830 2793.3218 # (ver=1.0, ref=6) - bond_coeff @bond:h1,n3o class2 1.0400 439.9346 -943.7307 1180.9318 # (ver=1.0, ref=6) - bond_coeff @bond:c4,o2n class2 1.4350 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=6) - bond_coeff @bond:c4,n3o class2 1.4740 301.6051 -535.7028 555.0420 # (ver=1.0, ref=6) - bond_coeff @bond:c3a,n3o class2 1.4300 313.8329 -568.6087 600.9597 # (ver=1.0, ref=6) - bond_coeff @bond:c2=,s1= class2 1.5540 559.0065 -1348.6633 1248.8604 # (ver=1.0, ref=5) - bond_coeff @bond:n2o,o1= class2 1.1930 620.0000 -1808.6018 3077.5918 # (ver=1.0, ref=5) - bond_coeff @bond:c2=,o1= class2 1.1600 1161.3421 -2564.5706 3932.8735 # (ver=1.0, ref=5) - bond_coeff @bond:o1=,s2= class2 1.4308 730.8387 -1531.7910 1859.7753 # (ver=1.0, ref=5) - bond_coeff @bond:n1o,o1n class2 1.1506 1147.8362 -3167.7349 5099.5811 # (ver=1.0, ref=5) - bond_coeff @bond:c1o,o1c class2 1.1283 1368.7676 -3157.0007 4247.5298 # (ver=1.0, ref=5) - bond_coeff @bond:o1o,o1o class2 1.2074 846.7150 -2247.1760 3478.9900 # (ver=1.0, ref=5) - bond_coeff @bond:n1n,n1n class2 1.0977 1651.3730 -4069.3178 5984.9629 # (ver=1.0, ref=5) - bond_coeff @bond:h1h,h1h class2 0.7412 414.2185 -805.6549 914.1296 # (ver=1.0, ref=5) - bond_coeff @bond:o2,p4= class2 1.6000 333.0980 -726.6230 924.6200 # (ver=1.0, ref=4) - bond_coeff @bond:n3,p4= class2 1.6780 329.0000 -713.7950 902.9190 # (ver=1.0, ref=4) - bond_coeff @bond:n2=,p4= class2 1.5980 393.0060 -751.4050 767.4310 # (ver=1.0, ref=4) - bond_coeff @bond:h1,p4= class2 1.4300 285.2040 -575.6850 677.8460 # (ver=1.0, ref=4) - bond_coeff @bond:h1,n2= class2 1.0310 540.1120 -1500.2952 2431.0080 # (ver=1.0, ref=4) - bond_coeff @bond:f1p,p4= class2 1.5650 340.0000 -882.3840 1197.9190 # (ver=1.0, ref=4) - bond_coeff @bond:cl1p,p4= class2 2.0000 158.7770 -239.1290 210.0840 # (ver=1.0, ref=4) - bond_coeff @bond:c4,p4= class2 1.8000 218.1400 -329.5110 290.3490 # (ver=1.0, ref=4) - bond_coeff @bond:c4,n2= class2 1.4740 337.0600 -147.3700 213.6330 # (ver=1.0, ref=4) - bond_coeff @bond:c3a,p4= class2 1.7890 197.7020 -332.2510 325.7160 # (ver=1.0, ref=4) - bond_coeff @bond:c3a,n2= class2 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=4) - bond_coeff @bond:h1,o2h class2 0.9494 540.3633 -1311.8663 2132.4446 # (ver=1.0, ref=3) - bond_coeff @bond:c4,o2h class2 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3) - bond_coeff @bond:c4,o2e class2 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3) - bond_coeff @bond:c3a,o2h class2 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3) - bond_coeff @bond:c3a,o2e class2 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3) - bond_coeff @bond:c3a,o2 class2 1.3768 428.8798 -738.2350 1114.9655 # (ver=1.0, ref=3) - bond_coeff @bond:o2z,si4 class2 1.6400 350.1232 -517.3424 673.7067 # (ver=1.0, ref=2) - bond_coeff @bond:c4,h1 class2 1.1010 345.0000 -691.8900 844.6000 # (ver=1.0, ref=1) - bond_coeff @bond:c4,c4 class2 1.5300 299.6700 -501.7700 679.8100 # (ver=1.0, ref=1) - bond_coeff @bond:c3a,h1 class2 1.0982 372.8251 -803.4526 894.3173 # (ver=1.0, ref=1) - bond_coeff @bond:c3a,c4 class2 1.5010 321.9021 -521.8208 572.1628 # (ver=1.0, ref=1) - bond_coeff @bond:c3a,c3a class2 1.4170 470.8361 -627.6179 1327.6345 # (ver=1.0, ref=1) - } # end of bond_coeff commands - - - # --------------- Angle Interactions: --------------------- - - - # -- Rules for generating (3-body) "angle" interactions: -- - # AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2] - - write_once("Data Angles By Type") { - @angle:c3a,o2,c3a,c3a,o2h,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:c3a,o2,c3a,c3a,o2e,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:c3a,o2,c3a,c3a,o2,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:c3a,c4,o2,c3a,c4,o2h @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:c3a,c4,o2,c3a,c4,o2e @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c3a,o2,c3prime,c3a,o2e,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @angle:o2,c4,o2,o2h,c4,o2h @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:o2,c4,o2,o2h,c4,o2e @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:o2,c4,o2,o2e,c4,o2h @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:o2,c4,o2,o2e,c4,o2e @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:h1,c3a,o2,h1,c3a,o2h @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:h1,c3a,o2,h1,c3a,o2e @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:h1,c3a,o2,h1,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:si4,si4,si4,si4,si4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:h1,si4,si4,h1,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:c4,si4,si4,c4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:h1,si4,h1,h1,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,si4,h1,c4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,si4,c4,c4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,si4,h1,c3a,si4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:h1,c4,si4,h1,c4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:c4,c4,si4,c4,c4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:c3a,c3a,si4,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:c4,c4,n2z,c4,c4,n2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i* - @angle:h1,c4,n2z,h1,c4,n2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i* - @angle:c4,n2z,n2t,c4,n2z,n2t @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bn2t,an2t,d*,i* - @angle:h1,n2z,n2t,h1,n2z,n2t @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bn2t,an2t,d*,i* - @angle:n1t,n2t,n2z,n1t,n2t,n2z @atom:*,p*,bn1t,an1t,d*,i* @atom:*,p*,bn2t,an2t,d*,i* @atom:*,p*,bn2z,an2z,d*,i* - @angle:n3m,c3prime,o1=,n3m,c3prime,o1= @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:c4,c3prime,o2,c4,c3prime,o2e @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c4,c3prime,o1=,c4,c3prime,o1= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:o1=,c3prime,o2,o1=,c3prime,o2e @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c3a,n3m,c3prime,c3a,n3m,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @angle:c3a,c3a,n3m,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3m,an3m,d*,i* - @angle:c3a,c3prime,o1=,c3a,c3prime,o1= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:c3a,c3prime,n3m,c3a,c3prime,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bn3m,an3m,d*,i* - @angle:c3a,c3a,c3prime,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @angle:c3prime,c4,h1,c3prime,c4,h1 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c3prime,o2,c4,c3prime,o2e,c4 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:o1=,n3o,o2n,o1=,n3o,o2n @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* - @angle:c4,c4,o2n,c4,c4,o2n @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* - @angle:c4,o2n,n3o,c4,o2n,n3o @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bn3o,an3o,d*,i* - @angle:o1=,n3o,o1=,o1=,n3o,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:h1,n3o,o1=,h1,n3o,o1= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:c4,n3o,o1=,c4,n3o,o1= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:c3a,n3o,o1=,c3a,n3o,o1= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:h1,c4,o2n,h1,c4,o2n @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* - @angle:h1,c4,n3o,h1,c4,n3o @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn3o,an3o,d*,i* - @angle:c3a,c3a,n3o,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3o,an3o,d*,i* - @angle:o1=,s2=,o1=,o1=,s2=,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bs2=,as2=,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:o1=,n2o,o1=,o1=,n2o,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn2o,an2o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:s1=,c2=,s1=,s1=,c2=,s1= @atom:*,p*,bs1=,as1=,d*,i* @atom:*,p*,bc2=,ac2=,d*,i* @atom:*,p*,bs1=,as1=,d*,i* - @angle:o1=,c2=,o1=,o1=,c2=,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bc2=,ac2=,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* - @angle:o2,p4=,o2,o2,p4=,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:n2=,p4=,o2,n2=,p4=,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:n2=,p4=,n2=,n2=,p4=,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:h1,p4=,o2,h1,p4=,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:h1,p4=,n2=,h1,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:h1,p4=,h1,h1,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,p4=,n2=,c4,p4=,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:c4,p4=,h1,c4,p4=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,p4=,c4,c4,p4=,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,p4=,o2,c3a,p4=,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:c3a,p4=,n2=,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:c3a,p4=,h1,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c3a,p4=,c3a,c3a,p4=,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:p4=,n2=,p4=,p4=,n2=,p4= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* - @angle:h1,n2=,p4=,h1,n2=,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* - @angle:h1,n2=,h1,h1,n2=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,n2=,h1,c4,n2=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:h1,c4,p4=,h1,c4,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* - @angle:h1,c4,n2=,h1,c4,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:c4,c4,n2=,c4,c4,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:c3a,c3a,p4=,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* - @angle:c3a,c3a,n2=,c3a,c3a,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn2=,an2=,d*,i* - @angle:c4,o2,h1,c4,o2h,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,o2,c4,c4,o2h,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c4,o2,c4,c4,o2e,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,o2,h1,c3a,o2h,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c3a,o2,c4,c3a,o2h,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,o2,c4,c3a,o2e,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:h1,c4,o2,h1,c4,o2h @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:h1,c4,o2,h1,c4,o2e @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c4,c4,o2,c4,c4,o2h @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:c4,c4,o2,c4,c4,o2e @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c3a,c3a,o2,c3a,c3a,o2h @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* - @angle:c3a,c3a,o2,c3a,c3a,o2e @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* - @angle:c3a,c3a,o2,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i* - @angle:o2z,si4,o2z,o2z,si4,o2z @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* - @angle:h1,si4,o2z,h1,si4,o2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* - @angle:c4,si4,o2z,c4,si4,o2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* - @angle:c3a,si4,o2z,c3a,si4,o2z @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* - @angle:si4,o2z,si4,si4,o2z,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,d*,i* - @angle:h1,c4,h1,h1,c4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,c4,h1,c4,c4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,c4,h1,c3a,c4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c3a,c4,c4,c3a,c4,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,c4,c3a,c3a,c4,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:c3a,c3a,h1,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bh1,ah1,d*,i* - @angle:c3a,c3a,c4,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* - @angle:c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* - @angle:n3,p4=,o2,X,X,X @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,ao2,d*,i* - @angle:n3,p4=,n3,X,X,X @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* - @angle:n2=,p4=,n3,X,X,X @atom:*,p*,b*,an2=,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* - @angle:h1,p4=,n3,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* - @angle:c3a,p4=,n3,X,X,X @atom:*,p*,b*,ac3a,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* - @angle:h1,o2,p4=,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ao2,d*,i* @atom:*,p*,b*,ap4=,d*,i* - @angle:c4,o2,p4=,X,X,X @atom:*,p*,b*,ac4,d*,i* @atom:*,p*,b*,ao2,d*,i* @atom:*,p*,b*,ap4=,d*,i* - @angle:h1,n3,p4=,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* - @angle:c4,n3,p4=,X,X,X @atom:*,p*,b*,ac4,d*,i* @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* - @angle:h1,o2z,si4,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ao2z,d*,i* @atom:*,p*,b*,asi4,d*,i* - } # end of "Data Angles By Type" section - - - - # ------- Angle Force Field Parameters: ------- # For an explanation of these parameters, visit: - # http://lammps.sandia.gov/doc/angle_class2.html - - # Syntax: - # angle_coeff AngleTypeName AngleStyle parameters... - - - write_once("In Settings") { - angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 bb 69.5999 1.3768 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 ba 0.0 0.0 1.3768 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 114.2676 24.9501 -19.5949 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 bb 6.0704 2.3384 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 ba 8.9899 8.9899 2.3384 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 112.0893 22.5062 -11.5926 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 bb 3.5172 1.4783 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 ba 5.6630 2.0706 1.4783 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 113.0000 19.4692 -34.3471 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 bb 2.3030 1.8995 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 ba 16.9455 11.4377 1.8995 2.3384 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 108.6051 32.5415 -8.3164 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 bb 4.6408 1.4783 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 ba 9.3467 9.3467 1.4783 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 112.0977 36.4832 -12.8094 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 bb 3.9340 1.8995 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 ba 13.3961 7.4104 1.8995 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 113.1855 36.2069 -20.3939 20.0172 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 bb 3.7419 1.8995 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 ba 18.5805 18.5805 1.8995 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 109.5932 41.9497 -42.3639 48.1442 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 bb 3.9264 1.8634 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 ba 22.5947 8.7811 1.8634 1.4783 # (ver=1.0, ref=10) - angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 112.0355 28.7721 -13.9523 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 bb 1.6561 1.1010 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 ba 16.6908 18.2764 1.1010 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 112.6700 39.5160 -7.4430 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 bb 0.0 1.5300 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 ba 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 120.0000 30.4689 -23.5439 0.0000 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 bb 21.3938 1.4170 1.8634 # (ver=1.0, ref=10) - angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 ba 14.5831 23.7679 1.4170 1.8634 # (ver=1.0, ref=10) - angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 110.9900 77.9387 0.9499 0.0033 # (ver=1.0, ref=9) - angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 bb 36.9309 1.5300 1.4814 # (ver=1.0, ref=9) - angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 ba 34.8803 67.8888 1.5300 1.4814 # (ver=1.0, ref=9) - angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 107.9744 52.7803 0.6615 0.0023 # (ver=1.0, ref=9) - angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 bb 18.4621 1.1010 1.4814 # (ver=1.0, ref=9) - angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 ba 3.3182 61.9652 1.1010 1.4814 # (ver=1.0, ref=9) - angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 113.5017 82.6294 0.9845 0.0033 # (ver=1.0, ref=9) - angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 bb 84.2075 1.4814 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 ba 88.2679 195.9722 1.4814 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 110.0345 55.7635 0.6618 0.0022 # (ver=1.0, ref=9) - angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 bb 14.9026 1.0221 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 ba 37.4419 141.1218 1.0221 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 171.6211 47.7899 0.0000 0.0000 # (ver=1.0, ref=9) - angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 bb 204.9909 1.1354 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 ba 1.2222 25.5611 1.1354 1.2343 # (ver=1.0, ref=9) - angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 121.5420 92.5720 -34.4800 -11.1871 # (ver=1.0, ref=7) - angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 bb 138.4954 1.3850 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 ba 62.7124 52.4045 1.3850 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 100.3182 88.8631 -3.8323 -7.9802 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 bb 19.1069 1.5140 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 ba 1.3435 4.6978 1.5140 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 119.3000 65.1016 -17.9766 0.0000 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 bb 77.5201 1.5140 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 ba 31.8455 46.6613 1.5140 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 118.9855 98.6813 -22.2485 10.3673 # (ver=1.0, ref=7) - angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 bb 210.1813 1.2160 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 ba 79.4497 57.0987 1.2160 1.3750 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 120.0700 47.1131 -32.5592 13.1257 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 bb 0.0000 1.3950 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 ba 0.0 0.0 1.3950 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 120.7640 73.2738 -27.4033 13.3920 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 bb 37.8749 1.4170 1.3950 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 ba 35.8865 53.6977 1.4170 1.3950 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 125.5320 72.3167 -16.0650 2.0818 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 bb 116.9445 1.4890 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 ba 72.8758 76.1093 1.4890 1.2160 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 108.4400 84.8377 -19.9640 2.7405 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 bb 0.0000 1.4890 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 ba 0.0 0.0 1.4890 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 116.0640 71.2598 -15.8273 2.0506 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 bb 37.8749 1.4170 1.4890 # (ver=1.0, ref=7) - angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 ba 45.8865 23.6977 1.4170 1.4890 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 121.9556 76.3105 -26.3166 -17.6944 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 bb 25.9530 1.3850 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 ba 20.0533 20.0533 1.3850 1.3850 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 107.8594 38.0833 -17.5074 0.0000 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 bb 2.2522 1.5140 1.1010 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 ba 15.5988 14.6287 1.5140 1.1010 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 109.0000 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 bb 0.0 1.3750 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 ba 21.5366 -16.6748 1.3750 1.4200 # (ver=1.0, ref=7) - angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 112.8000 85.5228 -18.4582 -14.4215 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 bb 80.0000 1.2100 1.4020 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 ba 0.0 0.0 1.2100 1.4020 # (ver=1.0, ref=6) - angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 105.0000 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=6) - angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 bb 11.4318 1.5300 1.4350 # (ver=1.0, ref=6) - angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 ba 2.6868 20.4033 1.5300 1.4350 # (ver=1.0, ref=6) - angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 108.5000 55.7454 -10.0067 -6.2729 # (ver=1.0, ref=6) - angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 bb 0.0 1.4350 1.4020 # (ver=1.0, ref=6) - angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 ba 0.0 0.0 1.4350 1.4020 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 128.0000 95.1035 -47.4240 -27.9164 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 bb 265.7106 1.2100 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 ba 95.6936 95.6936 1.2100 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 115.7000 53.8034 -14.1991 -11.8708 # (ver=1.0, ref=6) - angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 bb 14.8226 1.0400 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 ba -8.6275 58.6036 1.0400 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 117.5000 64.5228 -18.4582 -14.4215 # (ver=1.0, ref=6) - angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 bb 48.1403 1.4740 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 ba 27.2141 93.9927 1.4740 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 117.7000 63.9404 -18.4524 -14.3129 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 bb 93.7948 1.4300 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 ba 40.3757 92.1955 1.4300 1.2100 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 bb 23.1979 1.1010 1.4350 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 ba 4.6189 55.3270 1.1010 1.4350 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 107.0000 54.9318 -9.1333 -11.5434 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 bb 3.3770 1.1010 1.4740 # (ver=1.0, ref=6) - angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 ba 12.2491 30.5314 1.1010 1.4740 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 118.8000 29.2436 -8.8495 -6.6020 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 bb 21.0495 1.4170 1.4300 # (ver=1.0, ref=6) - angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 ba 30.5211 59.8025 1.4170 1.4300 # (ver=1.0, ref=6) - angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 119.3000 115.2627 -35.6278 -26.1261 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 bb 20.0000 1.4308 1.4308 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 ba 45.0585 45.0585 1.4308 1.4308 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 134.1000 150.0000 -82.1013 -40.0005 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 bb 20.0000 1.1930 1.1930 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 ba -50.0000 -50.0000 1.1930 1.1930 # (ver=1.0, ref=5) - angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 180.0000 48.0000 0.0000 0.0000 # (ver=1.0, ref=5) - angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 bb 100.7369 1.5540 1.5540 # (ver=1.0, ref=5) - angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 ba 0.0 0.0 1.5540 1.5540 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 180.0000 57.1000 0.0000 0.0000 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 bb 275.4350 1.1600 1.1600 # (ver=1.0, ref=5) - angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 ba 0.0 0.0 1.1600 1.1600 # (ver=1.0, ref=5) - angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 107.5000 86.7690 -4.5700 -17.8520 # (ver=1.0, ref=4) - angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 bb 0.0 1.6000 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 ba 0.0 0.0 1.6000 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 112.2150 99.9230 -32.0930 -22.8210 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 bb 0.0 1.5980 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 ba 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 125.0000 90.5230 -20.8010 -19.6020 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 103.9780 73.2570 -9.8970 -15.2120 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 bb 0.0 1.4300 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 ba 0.0 0.0 1.4300 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 110.0330 45.9780 -14.0520 -10.3990 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 bb 12.5700 1.4300 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 ba -24.3830 72.9250 1.4300 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 101.4080 39.6950 -5.1340 -8.2270 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 bb 20.0000 1.4300 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 ba 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 119.3000 47.3660 -14.6410 -10.7360 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 bb 1.0720 1.8000 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 ba -7.1280 26.3530 1.8000 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 102.9000 52.0710 -6.4680 -10.7730 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 bb 3.8820 1.8000 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 ba 11.1260 -19.4700 1.8000 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 102.5000 48.2320 -5.7980 -9.9660 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 bb 6.2460 1.8000 1.8000 # (ver=1.0, ref=4) - angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 ba 12.8050 12.8050 1.8000 1.8000 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 107.3650 71.9770 -10.9430 -15.2900 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 bb 0.0 1.7890 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 ba 0.0 0.0 1.7890 1.6000 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 109.6000 63.0620 -19.7400 -14.3290 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 bb 0.0 1.7890 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 ba 0.0 0.0 1.7890 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 108.2310 36.1850 -6.4880 -7.6460 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 bb 0.0 1.7890 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 ba 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 110.2310 56.1850 -17.3160 -12.7280 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 bb 0.0 1.7890 1.7890 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 ba 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=4) - angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 135.0000 23.8680 -8.7360 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 120.0000 26.0680 -8.2980 -5.9430 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 bb -18.2870 1.0310 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 ba 40.0630 90.7910 1.0310 1.5980 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 110.9100 31.0910 0.0000 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 bb 1.4570 1.0310 1.0310 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 ba 8.4900 8.4900 1.0310 1.0310 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 117.2000 37.2620 0.0000 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 bb 12.5630 1.4740 1.0310 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 ba 18.4860 7.8370 1.4740 1.0310 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 110.8860 33.8300 -7.0430 -7.2460 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 bb 1.0500 1.1010 1.8000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 ba 19.8120 16.9400 1.1010 1.8000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 107.4990 62.7310 0.0000 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 bb 5.6640 1.1010 1.4740 # (ver=1.0, ref=4) - angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 ba 6.4070 46.3730 1.1010 1.4740 # (ver=1.0, ref=4) - angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 117.3170 55.2420 0.0000 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 bb 22.7100 1.5300 1.4740 # (ver=1.0, ref=4) - angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 ba 19.2440 59.4220 1.5300 1.4740 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 120.0010 47.8410 -15.2290 -10.9070 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 bb 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 ba 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 120.0000 60.0000 0.0000 0.0000 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 bb 0.0 1.4170 1.4000 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 ba 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=4) - angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 105.8000 52.7061 -12.1090 -9.8681 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 bb -9.6879 1.4200 0.9494 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 ba 28.5800 18.9277 1.4200 0.9494 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 108.1900 53.1250 -8.5016 0.0000 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 bb 20.6577 1.3768 0.9494 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 ba 53.8614 23.9224 1.3768 0.9494 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) - angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 110.7000 70.3069 -6.9375 0.0000 # (ver=1.0, ref=2) - angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 ba 23.4380 23.4380 1.6400 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 107.4000 57.6643 -10.6506 4.6274 # (ver=1.0, ref=2) - angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 bb 11.6183 1.4783 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 ba 6.4278 20.5669 1.4783 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2) - angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 bb 5.4896 1.8995 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 ba 6.4278 20.5669 1.8995 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2) - angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 bb 0.0 1.8634 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 ba 0.0 0.0 1.8634 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 159.0000 8.5000 -13.4188 -4.1785 # (ver=1.0, ref=2) - angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 ba 28.6686 28.6686 1.6400 1.6400 # (ver=1.0, ref=2) - angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 107.6600 39.6410 -12.9210 -2.4318 # (ver=1.0, ref=1) - angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 bb 5.3316 1.1010 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 ba 18.1030 18.1030 1.1010 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 110.7700 41.4530 -10.6040 5.1290 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 bb 3.3872 1.5300 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 ba 20.7540 11.4210 1.5300 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 112.6700 39.5160 -7.4430 -9.5583 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 bb 0.0 1.5300 1.5300 # (ver=1.0, ref=1) - angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 ba 8.0160 8.0160 1.5300 1.5300 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 bb 2.9168 1.5010 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 ba 26.4608 11.7717 1.5010 1.1010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 108.4000 43.9594 -8.3924 -9.3379 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 bb 0.0 1.5010 1.5300 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 ba 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 bb 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 ba 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 117.9400 35.1558 -12.4682 0.0000 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 bb 1.0795 1.4170 1.0982 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 ba 20.0033 24.2183 1.4170 1.0982 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 120.0500 44.7148 -22.7352 0.0000 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 bb 12.0676 1.4170 1.5010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 ba 31.0771 47.0579 1.4170 1.5010 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 118.9000 61.0226 -34.9931 0.0000 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 bb 68.2856 1.4170 1.4170 # (ver=1.0, ref=1) - angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 ba 28.8708 28.8708 1.4170 1.4170 # (ver=1.0, ref=1) - angle_coeff @angle:n3,p4=,o2,X,X,X class2 108.3000 86.7690 -5.1750 -17.6710 # (ver=1.0, ref=4) - angle_coeff @angle:n3,p4=,o2,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:n3,p4=,o2,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:n3,p4=,n3,X,X,X class2 107.1000 85.7690 -5.7790 -17.4890 # (ver=1.0, ref=4) - angle_coeff @angle:n3,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:n3,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n3,X,X,X class2 123.2150 89.9230 -32.6120 -21.0960 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:n2=,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n3,X,X,X class2 103.9780 68.2570 -9.2210 -14.1740 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n3,X,X,X class2 108.1650 70.9770 -11.5480 -15.1090 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c3a,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,o2,p4=,X,X,X class2 117.0000 26.0310 -5.8280 -5.6200 # (ver=1.0, ref=4) - angle_coeff @angle:h1,o2,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,o2,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c4,o2,p4=,X,X,X class2 118.2830 35.0010 -10.3600 -7.8700 # (ver=1.0, ref=4) - angle_coeff @angle:c4,o2,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c4,o2,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n3,p4=,X,X,X class2 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n3,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,n3,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n3,p4=,X,X,X class2 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n3,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:c4,n3,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - angle_coeff @angle:h1,o2z,si4,X,X,X class2 122.8000 23.7764 -19.8152 9.6331 # (ver=1.0, ref=2) - angle_coeff @angle:h1,o2z,si4,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=2) - angle_coeff @angle:h1,o2z,si4,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) - } # end of angle_coeff commands - - - # --------------- Dihedral Interactions: --------------------- - - - # -- Rules for generating (4-body) "dihedral" interactions: -- - # DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3] - - - write_once("Data Dihedrals By Type") { - @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i* - @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i* - @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* - @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* - @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* - @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* - @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* - @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* @atom:*,p*,bn1t,an1t,dn1t,i* - @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* @atom:*,p*,bn1t,an1t,dn1t,i* - @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* - @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* - @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* - @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* - @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bn3o,an3o,dn3o,i* - @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i* - @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i* - @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i* - @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* - @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* - @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,do2,i* - @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* - @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* - @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* - @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* - @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* - @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* - @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* - @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* - @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* - @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* - @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* - @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i* - @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* - @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn2=,an2=,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,d*,i* - @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,d*,i* - @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* - @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,do2,i* - @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* - @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* - @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,do2,i* - @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* - @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* - @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* - @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc3prime,i* @atom:*,p*,b*,a*,dn3m,i* @atom:*,p*,b*,a*,dc3prime,i* @atom:*,p*,b*,a*,do1,i* - @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dn3o,i* @atom:*,p*,b*,a*,do1=,i* - @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,d*,i* - @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,dc3a,i* @atom:*,p*,b*,a*,dn2=,i* @atom:*,p*,b*,a*,d*,i* - @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,d*,i* - @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,do2,i* - @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dn2=,i* - @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dh1,i* - @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,do2,i* - @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dn2=,i* - @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dh1,i* - @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,do2z,i* - @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,dh1,i* - @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dh1,i* - } # end of "Data Dihedrals By Type" section - - - - # ------- Dihedral Force Field Parameters: ------- - # For an explanation of these parameters, visit: - # http://lammps.sandia.gov/doc/dihedral_class2.html - - # Syntax: - # dihedral_coeff DihedralTypeName DihedralStyle parameters... - - - write_once("In Settings") { - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 aat -12.2900 112.0893 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 bb13 0.0 1.4783 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.1010 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0977 112.0355 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 aat -12.9341 112.0977 112.0355 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 bb13 0.0 1.4783 1.1010 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 at 0.4272 0.0000 0.0000 0.3382 0.0000 0.0000 113.1855 112.0355 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 aat -17.5802 113.1855 112.0355 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 bb13 0.0 1.8995 1.1010 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 mbt 0.0000 0.0000 -0.6302 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 aat -10.8232 112.0893 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 bb13 0.0 1.4783 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 mbt 0.0000 0.0000 -0.6941 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 aat -16.9141 113.0000 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 bb13 0.0 1.8995 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 mbt 0.0000 0.0000 -0.1909 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 aat -13.3679 112.0355 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 bb13 0.0 1.1010 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 mbt 0.0000 0.0000 -0.5906 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 aat 0.0 112.0355 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 bb13 0.0 1.1010 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 mbt 0.0000 0.0000 -0.3146 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 at 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 120.0000 109.5932 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 aat 0.0 120.0000 109.5932 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 bb13 0.0 1.4170 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 mbt 1.3445 3.5515 -4.9202 1.3750 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 ebt 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 1.5140 1.4200 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 at 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 100.3182 109.0000 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 aat -12.2070 100.3182 109.0000 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 bb13 0.0 1.5140 1.4200 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 mbt -0.1118 -1.1990 0.6784 1.3850 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 ebt 0.1726 -0.4823 0.2666 -0.7019 0.8305 -0.6874 1.3850 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 at -0.3188 -0.0548 -0.3038 -0.2851 2.3997 -1.5747 121.9556 121.5420 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 aat -3.3556 121.9556 121.5420 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 bb13 0.0 1.3850 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 aat 0.0 114.2676 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 bb13 0.0 2.3384 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 aat 0.0 114.2676 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 bb13 0.0 2.3384 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 aat 0.0 114.2676 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 bb13 0.0 2.3384 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 aat 0.0 112.0893 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 bb13 0.0 1.4783 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 aat 0.0 112.0893 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 bb13 0.0 1.4783 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 aat 0.0 112.0893 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 bb13 0.0 1.4783 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 aat 0.0 113.0000 114.2676 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 bb13 0.0 1.8995 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 aat 0.0 113.0000 112.0893 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 bb13 0.0 1.8995 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 aat 0.0 113.0000 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 bb13 0.0 1.8995 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 aat 0.0 112.0355 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 bb13 0.0 1.1010 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.6400 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 114.9060 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 aat 0.0 112.0355 114.9060 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 bb13 0.0 1.1010 1.6400 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 aat 0.0 112.0355 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 bb13 0.0 1.1010 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.1855 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 aat 0.0 112.0355 113.1855 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 bb13 0.0 1.1010 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 aat 0.0 112.6700 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 bb13 0.0 1.5300 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.6400 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 114.9060 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 aat 0.0 112.6700 114.9060 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 bb13 0.0 1.5300 1.6400 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 aat 0.0 112.6700 112.0977 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 bb13 0.0 1.5300 1.4783 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.1855 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 aat 0.0 112.6700 113.1855 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 bb13 0.0 1.5300 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 aat 0.0 112.6700 113.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 bb13 0.0 1.5300 2.3384 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 0.0000 0.0 0.0000 0.0 -0.0231 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 mbt 0.0 0.0 0.0 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 aat 0.0 114.9060 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 bb13 0.0 1.6400 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 0.0000 0.0 0.0000 0.0 -0.0231 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 mbt 0.0 0.0 0.0 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.5932 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 aat 0.0 109.5932 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 bb13 0.0 1.4783 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 0.0000 0.0 1.5093 0.0 0.0000 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 mbt 0.0000 6.2168 0.0000 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 at 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 117.9400 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 bb13 0.0 1.0982 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 0.0000 0.0 4.3270 0.0 0.0000 0.0 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 mbt 0.0000 11.1576 0.0000 1.4170 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 at 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 118.9000 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 bb13 0.0 1.4170 1.8634 # (ver=1.0, ref=10) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.2259 0.0 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 aat 0.0 110.7700 110.9900 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 bb13 0.0 1.1010 1.4814 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 0.0000 0.0 0.0000 0.0 -0.2021 0.0 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 mbt 0.0 0.0 0.0 1.4814 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 113.5017 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 aat 0.0 110.9900 113.5017 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 bb13 0.0 1.5300 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 0.0000 0.0 0.0000 0.0 -0.2181 0.0 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 mbt 0.0 0.0 0.0 1.4814 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.9744 113.5017 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 aat 0.0 107.9744 113.5017 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 bb13 0.0 1.1010 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 0.0000 0.0 0.0000 0.0 -0.1823 0.0 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 mbt 0.0 0.0 0.0 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1354 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.5017 171.6211 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 aat 0.0 113.5017 171.6211 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 bb13 0.0 1.4814 1.1354 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 0.0000 0.0 0.0000 0.0 -0.2637 0.0 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 mbt 0.0 0.0 0.0 1.2343 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0221 1.1354 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.0345 171.6211 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 aat 0.0 110.0345 171.6211 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 bb13 0.0 1.0221 1.1354 # (ver=1.0, ref=9) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 0.0000 0.0 3.4040 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 mbt 0.0000 5.2012 0.0000 1.4170 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 aat 0.0 117.9400 120.7640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 bb13 0.0 1.0982 1.3950 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 mbt -13.7686 -2.5959 1.1934 1.5140 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 ebt 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 1.1010 1.3750 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 at -0.0071 0.8005 13.2959 0.1212 1.4427 -0.0241 107.8594 100.3182 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 aat -13.9734 107.8594 100.3182 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 bb13 0.0 1.1010 1.3750 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 mbt 0.0000 0.0000 -1.0000 1.5140 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 ebt 2.9036 0.5307 0.1439 0.0536 0.0354 0.3853 1.1010 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 at 0.0800 0.3339 14.4728 -0.2083 0.7308 -2.0667 107.8594 119.3000 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 aat -23.1923 107.8594 119.3000 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 bb13 0.0 1.1010 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 0.8905 0.0 3.2644 0.0 0.2646 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 mbt 0.4552 7.3091 0.2842 1.3750 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 ebt 0.0882 -2.4309 -0.7426 -4.2421 10.1102 1.6824 1.4200 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 at -0.0327 1.0059 2.3573 1.9052 2.7261 5.9732 109.0000 118.9855 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 aat -32.9368 109.0000 118.9855 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 bb13 0.0 1.4200 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 -2.5594 0.0 2.2013 0.0 0.0325 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 mbt 0.0 0.0 0.0 1.3750 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5140 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.0000 100.3182 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 aat 0.0 109.0000 100.3182 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 bb13 0.0 1.4200 1.5140 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 0.0000 0.0 2.0521 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 mbt 0.0 0.0 0.0 1.3850 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0700 121.5420 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 aat 0.0 120.0700 121.5420 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 bb13 0.0 1.3950 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 0.0000 0.0 3.4040 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 mbt 0.0000 5.2012 0.0000 1.4170 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aat 0.0 118.9000 120.7640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 bb13 0.0 1.4170 1.3950 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 0.0000 0.0 0.7800 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 mbt 0.0000 2.4002 0.0000 1.4890 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 125.5320 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 aat 0.0 116.0640 125.5320 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 bb13 0.0 1.4170 1.2160 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 mbt 7.7147 4.2557 -1.0118 1.4200 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 ebt 0.2282 2.2998 -0.4473 0.9589 0.9190 -0.6015 1.3750 1.1010 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 at 0.0971 -0.8699 -0.3142 -0.0401 2.8061 -0.4990 109.0000 108.7280 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 aat -13.1500 109.0000 108.7280 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 bb13 0.0 1.3750 1.1010 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 0.1302 0.0 -0.3250 0.0 0.1134 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 mbt 9.9416 2.6421 2.2333 1.4200 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 ebt 0.2560 0.8133 -0.0728 -1.2164 -0.1715 -0.0964 1.3750 1.5300 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 at 0.7229 -0.9159 -0.0890 -0.6765 1.4492 -0.4620 109.0000 111.2700 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 aat -15.7082 109.0000 111.2700 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 bb13 0.0 1.3750 1.5300 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 0.0000 0.0 0.6500 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 mbt 0.0 0.0 0.0 1.3950 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3850 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0700 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 aat 0.0 120.7640 120.0700 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 bb13 0.0 1.4170 1.3850 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 0.0000 0.0 2.1670 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 aat 0.0 116.0640 117.9400 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 bb13 0.0 1.4890 1.0982 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 0.0000 0.0 4.6282 0.0 0.0000 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 mbt 0.0000 3.8762 0.0000 1.4170 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aat 0.0 118.9000 116.0640 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 bb13 0.0 1.4170 1.4890 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 0.0000 0.0 2.0000 0.0 0.0000 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4020 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 -3.0000 108.5000 112.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 aat 0.0 108.5000 112.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 bb13 0.0 1.4350 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 mbt 0.0 0.0 0.0 1.4350 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4020 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.5000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 aat 0.0 105.0000 108.5000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 bb13 0.0 1.5300 1.4020 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 at 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 107.0000 117.5000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 aat -16.2615 107.0000 117.5000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 bb13 0.0 1.1010 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 0.0000 0.0 1.1600 0.0 0.0000 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4300 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 at 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 118.8000 117.7000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 aat -18.0436 118.8000 117.7000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 bb13 0.0 1.4170 1.2100 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 0.0000 0.0 2.9126 0.0 0.0000 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 at 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 117.9400 118.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 aat 2.1508 117.9400 118.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 bb13 0.0 1.0982 1.4300 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.0000 0.0 7.2124 0.0 0.0000 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 at 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 118.9000 118.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aat -34.9681 118.9000 118.8000 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 aat 0.0 135.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 bb13 0.0 1.5980 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 125.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 aat 0.0 135.0000 125.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 bb13 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 aat 0.0 135.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 bb13 0.0 1.5980 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 aat 0.0 135.0000 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 bb13 0.0 1.5980 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 aat 0.0 135.0000 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 bb13 0.0 1.5980 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 aat 0.0 120.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 bb13 0.0 1.0310 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 125.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 aat 0.0 120.0000 125.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 bb13 0.0 1.0310 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 aat 0.0 120.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 bb13 0.0 1.0310 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 aat 0.0 120.0000 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 bb13 0.0 1.0310 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 aat 0.0 120.0000 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 bb13 0.0 1.0310 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 aat 0.0 110.8860 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 bb13 0.0 1.1010 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 aat 0.0 110.8860 102.9000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 bb13 0.0 1.1010 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.5000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 aat 0.0 110.8860 102.5000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 bb13 0.0 1.1010 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0200 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4990 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 aat 0.0 107.4990 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 bb13 0.0 1.1010 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0200 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 aat 0.0 117.3170 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 bb13 0.0 1.5300 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 107.3650 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 aat 0.0 120.0010 107.3650 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 bb13 0.0 1.4170 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 aat 0.0 120.0010 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 bb13 0.0 1.4170 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 aat 0.0 120.0010 108.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 110.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 aat 0.0 120.0010 110.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 1.8000 0.0 0.5000 0.0 2.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 mbt 0.0000 0.0000 0.0000 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 125.0000 135.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 aat 0.0 125.0000 135.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 bb13 0.0 1.5980 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.0330 135.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 aat 0.0 110.0330 135.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 bb13 0.0 1.4300 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 aat 0.0 120.0000 112.2150 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 bb13 0.0 1.0310 1.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 aat -3.7880 120.0000 110.0330 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 bb13 0.0 1.0310 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3690 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 119.3000 120.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 aat -11.1020 119.3000 120.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 bb13 0.0 1.8000 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.6000 120.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 aat 0.0 109.6000 120.0000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 bb13 0.0 1.7890 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 aat -19.9340 110.8860 119.3000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 bb13 0.0 1.1010 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 aat -16.0180 110.8860 102.9000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 bb13 0.0 1.1010 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.1010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.5000 110.8860 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 aat -25.5460 102.5000 110.8860 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 bb13 0.0 1.8000 1.1010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 1.2660 0.0 -0.7740 0.0 0.0380 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 mbt -0.4140 -2.8620 0.0070 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 at -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 107.4990 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 aat -9.6280 107.4990 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 bb13 0.0 1.1010 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 mbt -2.3800 2.5290 -0.7300 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 at -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 117.3170 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 aat -8.8980 117.3170 117.2000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 bb13 0.0 1.5300 1.0310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 -0.1510 0.0 0.0100 0.0 -0.1860 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 mbt -3.5150 -2.2980 -1.2770 1.5300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 110.7700 117.3170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 aat -27.5060 110.7700 117.3170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 bb13 0.0 1.1010 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 0.0970 0.0 0.0720 0.0 -0.2580 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 mbt 0.0000 0.0000 0.0000 1.5300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 112.6700 117.3170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 aat 0.0000 112.6700 117.3170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 bb13 0.0 1.5300 1.4740 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 aat 0.0 120.0010 109.6000 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 bb13 0.0 1.4170 1.5980 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 aat 0.0 120.0010 108.2310 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 0.0000 0.0 2.2700 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 aat 0.0 117.9400 120.0010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 bb13 0.0 1.0982 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 0.0000 0.0 5.4770 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aat 0.0 118.9000 120.0010 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 mbt 0.0000 0.9241 -0.5889 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 ebt -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 at -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 aat -10.5093 108.7280 105.8000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 bb13 0.0 1.1010 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 0.5302 0.0 0.0000 0.0 -0.3966 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 mbt -6.8007 -4.6546 -1.4101 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 aat -16.4438 104.5000 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 0.5302 0.0 0.0000 0.0 -0.3966 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 mbt -6.8007 -4.6546 -1.4101 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 aat -16.4438 104.5000 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0720 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 mbt 0.0 0.0 0.0 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 aat 0.0 102.9695 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 bb13 0.0 1.3768 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0720 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 mbt 0.0 0.0 0.0 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 aat 0.0 102.9695 108.7280 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 bb13 0.0 1.3768 1.1010 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 mbt 1.2472 0.0000 0.7485 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 ebt -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 at -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 aat -12.1038 111.2700 105.8000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 bb13 0.0 1.5300 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 mbt -5.9288 -2.7007 -0.3175 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 aat -19.0059 111.2700 104.5000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 mbt -5.9288 -2.7007 -0.3175 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 aat -19.0059 111.2700 104.5000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 aat -14.0484 105.0000 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 bb13 0.0 1.4350 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 aat -14.0484 105.0000 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 aat -14.0484 105.0000 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 aat -14.0484 111.2700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 aat -14.0484 111.2700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 aat -20.2006 110.7700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 bb13 0.0 1.1010 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 aat -20.2006 110.7700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 aat -20.2006 110.7700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 aat -29.0420 112.6700 105.0000 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 bb13 0.0 1.5300 1.4350 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 aat -29.0420 112.6700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 aat -29.0420 112.6700 111.2700 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 0.0000 0.0 1.5000 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 mbt 0.0 0.0 0.0 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 aat 0.0 123.4200 102.9695 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 bb13 0.0 1.4170 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 0.0000 0.0 1.5000 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 mbt 0.0 0.0 0.0 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 aat 0.0 123.4200 102.9695 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 bb13 0.0 1.4170 1.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 110.7000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 aat 0.0 159.0000 110.7000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 bb13 0.0 1.6400 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4783 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 107.4000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 aat 0.0 159.0000 107.4000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 bb13 0.0 1.6400 1.4783 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8995 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 aat 0.0 159.0000 114.9060 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 bb13 0.0 1.6400 1.8995 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8634 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 aat 0.0 159.0000 114.9060 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 bb13 0.0 1.6400 1.8634 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 -0.2250 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7000 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 aat 0.0 110.7000 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 bb13 0.0 1.6400 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4000 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 aat 0.0 107.4000 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 bb13 0.0 1.4783 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 aat 0.0 114.9060 159.0000 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 bb13 0.0 1.8995 1.6400 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 bb13 0.0 1.8995 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 aat 0.0 112.6700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 bb13 0.0 1.8995 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 bb13 0.0 1.8995 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 bb13 0.0 1.8995 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 aat 0.0 112.6700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 bb13 0.0 1.8995 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 aat 0.0 112.6700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 bb13 0.0 1.8995 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 aat 0.0 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 bb13 0.0 1.8995 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 bb13 0.0 1.8995 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 aat 0.0 112.6700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 bb13 0.0 1.8995 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 aat 0.0 105.0000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 bb13 0.0 1.4350 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 aat 0.0 105.0000 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 bb13 0.0 1.4350 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 aat 0.0 105.0000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 aat 0.0 105.0000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 aat 0.0 105.0000 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 bb13 0.0 1.4350 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 aat 0.0 105.0000 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 bb13 0.0 1.4350 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 aat 0.0 105.0000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 bb13 0.0 1.4350 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 aat 0.0 105.0000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 bb13 0.0 1.4350 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 aat 0.0 105.0000 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 bb13 0.0 1.4350 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 bb13 0.0 1.4200 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 aat 0.0 111.2700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 aat 0.0 111.2700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 bb13 0.0 1.4200 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 aat 0.0 111.2700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 bb13 0.0 1.4200 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 aat 0.0 111.2700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 bb13 0.0 1.4200 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 aat 0.0 111.2700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 bb13 0.0 1.4200 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 bb13 0.0 1.4200 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 aat 0.0 111.2700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 aat 0.0 111.2700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 bb13 0.0 1.4200 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 aat 0.0 111.2700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 bb13 0.0 1.4200 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 aat 0.0 111.2700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 bb13 0.0 1.4200 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 aat 0.0 111.2700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 bb13 0.0 1.4200 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 aat 0.0 110.9900 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 bb13 0.0 1.4814 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 aat 0.0 110.9900 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 bb13 0.0 1.4814 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 aat 0.0 110.9900 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 bb13 0.0 1.4814 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 aat 0.0 110.9900 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 bb13 0.0 1.4814 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 aat 0.0 110.9900 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 bb13 0.0 1.4814 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 aat 0.0 110.9900 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 bb13 0.0 1.4814 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 aat 0.0 110.9900 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 bb13 0.0 1.4814 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 aat 0.0 110.9900 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 bb13 0.0 1.4814 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 aat 0.0 110.9900 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 bb13 0.0 1.4814 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 aat 0.0 117.3170 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 bb13 0.0 1.4740 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 aat 0.0 117.3170 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 bb13 0.0 1.4740 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 aat 0.0 117.3170 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 bb13 0.0 1.4740 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 aat 0.0 117.3170 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 bb13 0.0 1.4740 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 aat 0.0 117.3170 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 bb13 0.0 1.4740 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 aat 0.0 117.3170 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 bb13 0.0 1.4740 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 aat 0.0 117.3170 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 bb13 0.0 1.4740 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 aat 0.0 117.3170 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 bb13 0.0 1.4740 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 aat 0.0 117.3170 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 bb13 0.0 1.4740 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 aat 0.0 110.7700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 bb13 0.0 1.1010 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 aat 0.0 110.7700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 bb13 0.0 1.1010 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 aat 0.0 110.7700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 aat 0.0 110.7700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 aat 0.0 110.7700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 bb13 0.0 1.1010 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 aat 0.0 110.7700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 bb13 0.0 1.1010 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 aat 0.0 110.7700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 bb13 0.0 1.1010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 aat 0.0 110.7700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 bb13 0.0 1.1010 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 aat 0.0 110.7700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 bb13 0.0 1.1010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 bb13 0.0 1.5300 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 aat 0.0 112.6700 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 bb13 0.0 1.5300 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 aat 0.0 112.6700 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 bb13 0.0 1.5300 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 aat 0.0 112.6700 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 bb13 0.0 1.5300 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 aat 0.0 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 bb13 0.0 1.5300 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 bb13 0.0 1.5300 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 aat 0.0 112.6700 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 bb13 0.0 1.5300 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 aat 0.0 108.4000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 bb13 0.0 1.5010 1.8995 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 aat 0.0 108.4000 105.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 bb13 0.0 1.5010 1.4350 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 aat 0.0 108.4000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 bb13 0.0 1.5010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 aat 0.0 108.4000 111.2700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 bb13 0.0 1.5010 1.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 aat 0.0 108.4000 110.9900 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 bb13 0.0 1.5010 1.4814 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 aat 0.0 108.4000 117.3170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 bb13 0.0 1.5010 1.4740 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aat 0.0 108.4000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 bb13 0.0 1.5010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 aat 0.0 108.4000 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 bb13 0.0 1.5010 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 aat 0.0 108.4000 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 bb13 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 bb13 0.0 1.8634 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 aat 0.0 120.0000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 bb13 0.0 1.8634 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 aat 0.0 120.0000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 bb13 0.0 1.8634 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 aat 0.0 120.0000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 bb13 0.0 1.8634 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 bb13 0.0 1.8634 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 aat 0.0 120.0000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 bb13 0.0 1.8634 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 aat 0.0 120.0000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 bb13 0.0 1.8634 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 aat 0.0 120.0000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 bb13 0.0 1.8634 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 aat 0.0 120.0000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 bb13 0.0 1.8634 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 aat 0.0 120.0010 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 bb13 0.0 1.7890 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 aat 0.0 120.0010 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 bb13 0.0 1.7890 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 aat 0.0 120.0010 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 bb13 0.0 1.7890 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 aat 0.0 120.0010 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 bb13 0.0 1.7890 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 aat 0.0 120.0010 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 bb13 0.0 1.7890 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 aat 0.0 120.0010 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 bb13 0.0 1.7890 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 aat 0.0 120.0010 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 bb13 0.0 1.7890 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 aat 0.0 120.0010 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 bb13 0.0 1.7890 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 aat 0.0 120.0010 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 bb13 0.0 1.7890 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 aat 0.0 118.8000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 bb13 0.0 1.4300 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 aat 0.0 118.8000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 bb13 0.0 1.4300 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 aat 0.0 118.8000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 bb13 0.0 1.4300 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 aat 0.0 118.8000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 bb13 0.0 1.4300 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 aat 0.0 118.8000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 bb13 0.0 1.4300 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 aat 0.0 118.8000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 bb13 0.0 1.4300 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 aat 0.0 118.8000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 bb13 0.0 1.4300 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 aat 0.0 118.8000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 bb13 0.0 1.4300 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 aat 0.0 118.8000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 bb13 0.0 1.4300 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 aat 0.0 120.7640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 bb13 0.0 1.3950 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 aat 0.0 120.7640 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 bb13 0.0 1.3950 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 aat 0.0 120.7640 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 bb13 0.0 1.3950 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 aat 0.0 120.7640 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 bb13 0.0 1.3950 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 aat 0.0 120.7640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 bb13 0.0 1.3950 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 aat 0.0 120.7640 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 bb13 0.0 1.3950 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 aat 0.0 120.7640 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 bb13 0.0 1.3950 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 aat 0.0 120.7640 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 bb13 0.0 1.3950 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 aat 0.0 120.7640 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 bb13 0.0 1.3950 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 bb13 0.0 1.4000 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 aat 0.0 120.0000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 bb13 0.0 1.4000 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 aat 0.0 120.0000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 bb13 0.0 1.4000 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 aat 0.0 120.0000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 bb13 0.0 1.4000 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 bb13 0.0 1.4000 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 aat 0.0 120.0000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 bb13 0.0 1.4000 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 aat 0.0 120.0000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 bb13 0.0 1.4000 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 aat 0.0 120.0000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 bb13 0.0 1.4000 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 aat 0.0 120.0000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 bb13 0.0 1.4000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 bb13 0.0 1.0982 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 aat 0.0 117.9400 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 bb13 0.0 1.0982 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 aat 0.0 117.9400 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 bb13 0.0 1.0982 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 aat 0.0 117.9400 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 bb13 0.0 1.0982 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 bb13 0.0 1.0982 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 aat 0.0 117.9400 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 bb13 0.0 1.0982 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 aat 0.0 117.9400 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 bb13 0.0 1.0982 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 aat 0.0 117.9400 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 bb13 0.0 1.0982 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 aat 0.0 117.9400 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 bb13 0.0 1.0982 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 aat 0.0 120.0500 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 bb13 0.0 1.5010 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 aat 0.0 120.0500 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 bb13 0.0 1.5010 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 aat 0.0 120.0500 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 bb13 0.0 1.5010 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 aat 0.0 120.0500 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 bb13 0.0 1.5010 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 aat 0.0 120.0500 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 bb13 0.0 1.5010 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 aat 0.0 120.0500 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 bb13 0.0 1.5010 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 aat 0.0 120.0500 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 bb13 0.0 1.5010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 aat 0.0 120.0500 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 bb13 0.0 1.5010 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 aat 0.0 120.0500 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 bb13 0.0 1.5010 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 aat 0.0 116.0640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 bb13 0.0 1.4890 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 aat 0.0 116.0640 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 bb13 0.0 1.4890 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 aat 0.0 116.0640 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 bb13 0.0 1.4890 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 aat 0.0 116.0640 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 bb13 0.0 1.4890 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 aat 0.0 116.0640 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 bb13 0.0 1.4890 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 aat 0.0 116.0640 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 bb13 0.0 1.4890 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 aat 0.0 116.0640 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 bb13 0.0 1.4890 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 aat 0.0 116.0640 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 bb13 0.0 1.4890 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 aat 0.0 116.0640 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 bb13 0.0 1.4890 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 bb13 0.0 1.4170 1.8634 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aat 0.0 118.9000 120.0010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aat 0.0 118.9000 118.8000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aat 0.0 118.9000 120.7640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 bb13 0.0 1.4170 1.3950 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 bb13 0.0 1.4170 1.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aat 0.0 118.9000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 bb13 0.0 1.4170 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aat 0.0 118.9000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 bb13 0.0 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aat 0.0 118.9000 116.0640 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 bb13 0.0 1.4170 1.4890 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aat 0.0 118.9000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 bb13 0.0 1.4170 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 mbt -14.2610 -0.5322 -0.4864 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 ebt 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 at -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 aat -12.5640 110.7700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 bb13 0.0 1.1010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0000 0.0 0.0316 0.0 -0.1681 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 mbt -14.8790 -3.6581 -0.3138 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 ebt 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 at -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 aat -16.1640 112.6700 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 bb13 0.0 1.5300 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0000 0.0 0.0514 0.0 -0.1430 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 mbt -17.7870 -7.1877 0.0000 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 ebt -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 at 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 aat -22.0450 112.6700 112.6700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 bb13 0.0 1.5300 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 mbt 0.0000 0.0000 0.0000 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aat 0.0 108.4000 110.7700 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 bb13 0.0 1.5010 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 mbt 0.0000 0.0000 0.0000 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 aat 0.0 120.0500 108.4000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 bb13 0.0 1.4170 1.5300 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 mbt 0.0 0.0 0.0 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 111.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 aat 0.0 120.0500 111.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 bb13 0.0 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 -0.6900 0.0 0.5097 0.0 0.0095 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 mbt 1.1580 3.2697 3.5132 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 ebt 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 1.4170 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 at -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 123.4200 108.1900 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 aat -4.6072 123.4200 108.1900 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 bb13 1.1590 1.4170 0.9494 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 mbt -5.5679 1.4083 0.3010 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 ebt -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 1.4170 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 at 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.0500 111.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 aat -5.8888 120.0500 111.0000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 bb13 -3.4826 1.4170 1.1010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 0.0000 0.0 2.3500 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 mbt 0.0000 4.8228 0.0000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 ebt 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 at 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 aat 0.3598 117.9400 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 bb13 -1.7077 1.0982 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 0.0000 0.0 1.5590 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 mbt 0.0000 3.9421 0.0000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 ebt 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 at 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 aat 4.4444 120.0500 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 bb13 0.8743 1.5010 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 0.0000 0.0 3.9661 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 mbt 0.0000 -1.1521 0.0000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 ebt 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 at 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 118.9000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aat -4.8141 118.9000 117.9400 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 bb13 -6.2741 1.4170 1.0982 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 0.0000 0.0 4.4072 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 mbt 0.0000 9.1792 0.0000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 ebt 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 at 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aat -14.4097 118.9000 120.0500 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 bb13 2.5085 1.4170 1.5010 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 8.3667 0.0 1.2000 0.0 0.0000 0.0 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 mbt 27.5989 -2.3120 0.0000 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 ebt -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 at 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aat 0.0000 118.9000 118.9000 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 bb13 53.0000 1.4170 1.4170 # (ver=1.0, ref=1) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=7) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=6) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 0.0000 0.0 1.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2) - dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) - } # end of dihedral_coeff commands - - - # --------------- Improper Interactions: --------------------- - - - # -- Rules for generating (4-body) "improper" interactions: -- - # ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3] - - write_once("Data Impropers By Type (cenJsortIKL)") { - @improper:c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 - @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:c4,c4,h1,o2,c4,c4,h1,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ao2,d*,io2 - @improper:h1,c4,h1,n2=,h1,c4,h1,n2= @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an2=,d*,in2= - @improper:h1,c4,h1,si4,h1,c4,h1,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c4,si4,c4,h1,c4,si4,c4,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 - @improper:h1,c4,h1,h1,h1,c4,h1,h1 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 - @improper:c4,si4,c4,si4,c4,si4,c4,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c4,c4,h1,h1,c4,c4,h1,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:h1,si4,h1,h1,h1,si4,h1,h1 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c4,si4,si4,si4,c4,si4,si4,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 - @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:c4,si4,h1,si4,c4,si4,h1,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c4,c4,c4,o2,c4,c4,c4,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ao2,d*,io2 - @improper:h1,c4,h1,o2,h1,c4,h1,o2 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ao2,d*,io2 - @improper:c4,c4,h1,n2=,c4,c4,h1,n2= @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an2=,d*,in2= - @improper:c4,si4,h1,h1,c4,si4,h1,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 - @improper:h1,si4,h1,si4,h1,si4,h1,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 - @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,an3m,d*,in3m @atom:*,p*,b*,ao1=,d*,io1= - @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an2=,d*,in2= - @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3m,d*,in3m @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ac3prime,d*,ic3prime - @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,asi4,d*,isi4 - @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ap4=,d*,ip4= - @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3prime,d*,ic3prime - @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3m,d*,in3m - @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3o,d*,in3o - @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao2n,d*,io2 - @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ao2,d*,io2 - @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1= - @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ah1,d*,ih1 - @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao2,d*,io2 - @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1= - @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1= - @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 - @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a - @improper:c3a,c3prime,c3prime,n3m,X,X,X,X @atom:*,p*,b*,a*,d*,ic3a @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,in3m - @improper:c3a,o1=,c3prime,n3m,X,X,X,X @atom:*,p*,b*,a*,d*,ic3a @atom:*,p*,b*,a*,d*,io1= @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,in3m - } # end of "Data Impropers By Type" section - - - - # ------- Improper Force Field Parameters: ------- - # For an explanation of these parameters, visit: - # http://lammps.sandia.gov/doc/improper_class2.html - -# Syntax: - # improper_coeff ImproperTypeName ImproperStyle parameters... - - - write_once("In Settings") { - improper_coeff @improper:c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0 0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c4,c4,c4,c4,c4,c4,c4,c4 class2 aa -0.1729 -0.1729 -0.1729 112.6700 112.6700 112.6700 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 class2 aa 2.3794 3.0118 2.3794 111.0000 111.0000 107.6600 # (ver=1.0, ref=1) - improper_coeff @improper:c4,c4,h1,o2,c4,c4,h1,o2 class2 0.0 0.0 # (ver=1.0, ref=3) - improper_coeff @improper:c4,c4,h1,o2,c4,c4,h1,o2 class2 aa 3.9177 2.5926 0.1689 110.7700 111.2700 108.7280 # (ver=1.0, ref=3) - improper_coeff @improper:h1,c4,h1,n2=,h1,c4,h1,n2= class2 0.0 0.0 # (ver=1.0, ref=4) - improper_coeff @improper:h1,c4,h1,n2=,h1,c4,h1,n2= class2 aa 1.7680 1.7680 -2.9470 107.6600 107.4990 107.4990 # (ver=1.0, ref=4) - improper_coeff @improper:h1,c4,h1,si4,h1,c4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:h1,c4,h1,si4,h1,c4,h1,si4 class2 aa 0.0000 0.0000 2.2050 107.6600 112.0355 112.0355 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,c4,h1,c4,si4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,c4,h1,c4,si4,c4,h1 class2 aa 3.3827 3.3827 2.7963 113.1855 112.0977 112.0977 # (ver=1.0, ref=10) - improper_coeff @improper:h1,c4,h1,h1,h1,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=1) - improper_coeff @improper:h1,c4,h1,h1,h1,c4,h1,h1 class2 aa -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 # (ver=1.0, ref=1) - improper_coeff @improper:c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c4,c4,c4,h1,c4,c4,c4,h1 class2 aa -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 # (ver=1.0, ref=1) - improper_coeff @improper:c4,si4,c4,si4,c4,si4,c4,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,c4,si4,c4,si4,c4,si4 class2 aa 1.3465 1.3465 2.0805 113.1855 113.0000 113.0000 # (ver=1.0, ref=10) - improper_coeff @improper:c4,c4,h1,h1,c4,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c4,c4,h1,h1,c4,c4,h1,h1 class2 aa 0.2738 -0.4825 0.2738 110.7700 110.7700 107.6600 # (ver=1.0, ref=7) - improper_coeff @improper:h1,si4,h1,h1,h1,si4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:h1,si4,h1,h1,h1,si4,h1,h1 class2 aa 2.0665 2.0665 2.0665 108.6051 108.6051 108.6051 # (ver=1.0, ref=10) - improper_coeff @improper:h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:h1,si4,si4,si4,h1,si4,si4,si4 class2 aa 4.1996 3.4924 4.1996 112.0893 112.0893 114.2676 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,si4,si4,c4,si4,si4,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,si4,si4,c4,si4,si4,si4 class2 aa 4.5272 -5.6849 4.5272 113.0000 113.0000 114.2676 # (ver=1.0, ref=10) - improper_coeff @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aa -1.8202 2.0403 1.0827 108.4000 111.0000 110.7700 # (ver=1.0, ref=1) - improper_coeff @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 class2 aa -1.7653 0.0 -1.7653 107.8594 107.8594 107.6600 # (ver=1.0, ref=7) - improper_coeff @improper:c4,si4,h1,si4,c4,si4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,h1,si4,c4,si4,h1,si4 class2 aa 3.4758 0.0 -2.9623 112.0977 113.0000 112.0893 # (ver=1.0, ref=10) - improper_coeff @improper:c4,c4,c4,o2,c4,c4,c4,o2 class2 0.0 0.0 # (ver=1.0, ref=3) - improper_coeff @improper:c4,c4,c4,o2,c4,c4,c4,o2 class2 aa -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700 # (ver=1.0, ref=3) - improper_coeff @improper:h1,c4,h1,o2,h1,c4,h1,o2 class2 0.0 0.0 # (ver=1.0, ref=3) - improper_coeff @improper:h1,c4,h1,o2,h1,c4,h1,o2 class2 aa 2.4259 2.4259 2.1283 107.6600 108.7280 108.7280 # (ver=1.0, ref=3) - improper_coeff @improper:c4,c4,h1,n2=,c4,c4,h1,n2= class2 0.0 0.0 # (ver=1.0, ref=4) - improper_coeff @improper:c4,c4,h1,n2=,c4,c4,h1,n2= class2 aa 2.7530 1.0910 -1.3060 110.7700 117.3170 107.4990 # (ver=1.0, ref=4) - improper_coeff @improper:c4,si4,h1,h1,c4,si4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c4,si4,h1,h1,c4,si4,h1,h1 class2 aa 4.4559 4.6809 4.4559 112.0977 112.0977 108.6051 # (ver=1.0, ref=10) - improper_coeff @improper:h1,si4,h1,si4,h1,si4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:h1,si4,h1,si4,h1,si4,h1,si4 class2 aa 0.0 0.0 1.6082 108.6051 112.0893 112.0893 # (ver=1.0, ref=10) - improper_coeff @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= class2 30.0000 -0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= class2 aa 0.0 0.0 0.0 108.4400 125.5320 121.5420 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 8.0000 -0.0 # (ver=1.0, ref=4) - improper_coeff @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000 # (ver=1.0, ref=4) - improper_coeff @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime class2 0.0000 -0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime class2 aa 0.0 0.0 0.0 120.0700 120.0700 121.9556 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 5.3654 0.0 # (ver=1.0, ref=10) - improper_coeff @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000 # (ver=1.0, ref=10) - improper_coeff @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 6.7090 -0.0 # (ver=1.0, ref=4) - improper_coeff @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aa 0.0 0.0 0.0 118.9000 120.0010 120.0010 # (ver=1.0, ref=4) - improper_coeff @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 17.0526 -0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aa 0.0 0.0 0.0 118.9000 116.0640 116.0640 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 17.0526 0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aa 0.0 0.0 0.0 118.9000 120.7640 120.7640 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.9194 -0.0 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aa 0.0 0.0 0.0 118.9000 118.8000 118.8000 # (ver=1.0, ref=6) - improper_coeff @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n class2 45.0000 -0.0 # (ver=1.0, ref=6) - improper_coeff @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n class2 aa 0.0 0.0 0.0 128.0000 112.8000 112.8000 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 13.0421 -0.0 # (ver=1.0, ref=3) - improper_coeff @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aa 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200 # (ver=1.0, ref=3) - improper_coeff @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= class2 38.5581 -0.0 # (ver=1.0, ref=6) - improper_coeff @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 115.7000 115.7000 128.0000 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 4.8912 -0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aa 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400 # (ver=1.0, ref=1) - improper_coeff @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 class2 46.9264 0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 class2 aa 0.0 0.0 0.0 119.3000 100.3182 118.9855 # (ver=1.0, ref=7) - improper_coeff @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= class2 44.3062 -0.0 # (ver=1.0, ref=6) - improper_coeff @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 117.5000 117.5000 128.0000 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= class2 36.2612 -0.0 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 117.7000 117.7000 128.0000 # (ver=1.0, ref=6) - improper_coeff @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 7.8153 -0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aa 0.0 0.0 0.0 118.9000 120.0500 120.0500 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 7.1794 -0.0 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aa 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000 # (ver=1.0, ref=1) - improper_coeff @improper:c3a,c3prime,c3prime,n3m,X,X,X,X class2 0.0000 -0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,c3prime,c3prime,n3m,X,X,X,X class2 aa 0.0 0.0 0.0 120.0 120.0 120.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,o1=,c3prime,n3m,X,X,X,X class2 30.0000 -0.0 # (ver=1.0, ref=7) - improper_coeff @improper:c3a,o1=,c3prime,n3m,X,X,X,X class2 aa 0.0 0.0 0.0 120.0 120.0 120.0 # (ver=1.0, ref=7) - } # end of improper_coeff commands - - - - - - - # -------------------- Select LAMMPS style(s) ------------------ - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style hybrid class2 - # http://lammps.sandia.gov/doc/bond_class2.html - - angle_style hybrid class2 - # http://lammps.sandia.gov/doc/angle_class2.html - - dihedral_style hybrid class2 - # http://lammps.sandia.gov/doc/dihedral_class2.html - - improper_style hybrid class2 - # http://lammps.sandia.gov/doc/improper_class2.html - - pair_style hybrid lj/class2/coul/long 10.0 - # http://lammps.sandia.gov/doc/pair_class2.html - - pair_modify mix sixthpower tail yes - special_bonds lj/coul 0.0 0.0 1.0 dihedral yes - kspace_style pppm 0.0001 - } #end of init parameters - -} # COMPASS - -# -# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED: -# special_bonds lj/coul 0.0 0.0 1.0 dihedral yes -# (See http://lammps.sandia.gov/doc/special_bonds.html for details) - - - - -# ---- templates from the original .frc file used for atom type selection: --- -# -# type: ? -# template: (>*) -# end_type -# -# type: ar -# template: (>Ar) -# end_type -# -# type:c1o -# template: [>C[~O]] -# end_type -# -# type:c2= -# template: [>C[~*][~*]] -# end_type -# -# type:c3' -# template: (>C (~O) (~*) (~*)) -# atom_test:1 -# hybridization:sp2 -# end_test -# atom_test:3 -# allowed_elements: C, H -# end_test -# atom_test:4 -# allowed_elements: O, N -# end_test -# end_type -# -# type:c3a -# template:(>C(~*)(~*)(~*)) -# atom_test:1 -# hybridization: SP2 -# aromaticity:AROMATIC -# end_test -# end_type -# -# type:c3a -# template: [>C(-*)(:*)(:*)] -# atom_test:1 -# hybridization:SP2 -# aromaticity:NON_AROMATIC -# end_test -# end_type -# -# type:c4 -# template: (>C(-*)(-*)(-*)(-*)) -# atom_test:1 -# hybridization:SP3 -# end_test -# end_type -# -# type:c41o -# template: [>C(-O(-*))(-H)(-H)(-H)] -# atom_test:1 -# hybridization:SP3 -# end_test -# atom_test:3 -# allowed_elements:C,H -# end_type -# -# type: c43 -# template: (>C(-H)(-*)(-*)(-*)) -# atom_test:1 -# hybridization:SP3 -# atom_test:3 -# disallowed_elements:H -# atom_test:4 -# disallowed_elements:H -# atom_test:5 -# disallowed_elements:H -# end_test -# end_type -# -# type:c43o -# template: [>C(-O(-H))(-H)(-C)(-C)] -# atom_test:1 -# hybridization:SP3 -# end_test -# end_type -# -# type: c44 -# template: (>C(-*)(-*)(-*)(-*)) -# atom_test:1 -# hybridization:SP3 -# atom_test:2 -# disallowed_elements:H -# atom_test:3 -# disallowed_elements:H -# atom_test:4 -# disallowed_elements:H -# atom_test:5 -# disallowed_elements:H -# end_test -# end_type -# -# type: c4o -# template: (>C(-O)(-*)(-*)(-*)) -# atom_test:1 -# hybridization:SP3 -# end_test -# end_type -# -# type: c4z -# template: (>C(-N(~N(~N)))(-*)(-*)(-*)) -# atom_test:1 -# hybridization:SP3 -# end_test -# end_type -# -# type:h1 -# template: (>H (-*) ) -# atom_test:2 -# allowed_elements:C,Si -# end_test -# end_type -# -# type:h1h -# template: [>H[-H]] -# end_type -# -# type:h1o -# template: (>H(-*)) -# atom_test:2 -# allowed_elements:O,N,F -# end_test -# end_type -# -# type: he -# template: (>He) -# end_type -# -# type: kr -# template: (>Kr) -# end_type -# -# type:n1n -# template: [>N[~N]] -# end_type -# -# type:n1o -# template: [>N[~O]] -# end_type -# -# type:n1z -# template: [>N[~N[~N(~*)]]] -# end_type -# -# type:n2= -# template: [>N(~*)(~*)] -# end_type -# -# type:n2o -# template: [>N[~O][~O]] -# end_type -# -# type:n2t -# template: [>N[~N][~N(~*)]] -# end_type -# -# type:n2z -# template: (>N[~N[~N]](~*)) -# end_type -# -# type: n3m -# template: (>N(-C[=O])(-C)(-C)) -# atom_test:1 -# hybridization:SP3 -# end_test -# end_type -# -# type: n3o -# template: (>N[~O][~O](~O(~C))) -# end_type -# -# type: ne -# template: (>Ne) -# end_type -# -# type:o1= -# template: (>O(~*)) -# atom_test:2 -# allowed_elements:N,S,C -# end_test -# end_type -# -# type:o1=* -# template: [>O[~C[~O]]] -# end_type -# -# type:o12 -# template: [>O[~N[~O](~*)]] -# end_type -# -# type:o1c -# template: [>O[~C]] -# end_type -# -# type:o1n -# template: [>O[~N]] -# end_type -# -# type:o1o -# template: [>O[~O]] -# end_type -# -# type:o2 -# template: [>O(~*)(~*)] -# end_type -# -# type:o2e -# template: [>O(-C)(-C)] -# atom_test: 1 -# aromaticity:NON_AROMATIC -# end_test -# end_type -# -# type:o2h -# template: (>O[-H](~*)) -# end_type -# -# type:o2n -# template: (>O[~N[~O][~O]](~C)) -# end_type -# -# type:o2s -# template: (>O[~C[~O](~*)](~C)) -# end_type -# -# type: o2z -# template: (>O(-Si)(-*) ) -# atom_test: 3 -# allowed_elements: Si, H -# end_test -# end_type -# -# type: p4= -# template: (>P(~*)(~*)(~*)(~*)) -# end_type -# -# type:s1= -# template: [>S[~C[~S]]] -# end_type -# -# type:s2= -# template: [>S[~O][~O]] -# end_type -# -# type: si4 -# template: (>Si(-*)(-*)(-*)(-*)) -# end_type -# -# type: si4c -# template: (>Si(-O)(-*)(-*)(-*)) -# atom_test: 3 -# allowed_elements: O, C -# end_test -# atom_test: 4 -# allowed_elements: O, C -# end_test -# atom_test: 5 -# allowed_elements: O, C -# end_test -# end_type -# -# type: xe -# template: (>Xe) -# end_type -# -# precedence: -# (? -# (ar) -# (c1o) -# (c2=) -# (c3a) (c3') -# (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) ) -# (h1) (h1h) (h1o) -# (he) -# (kr) -# (n1n) (n1o) (n1z) -# (n2= (n2o) (n2t) (n2z) ) -# (n3m) (n3o) -# (ne) -# (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o) -# (o2 (o2e(o2s)) (o2h) (o2n) (o2z) ) -# (p4=) -# (s1=) -# (s2=) -# (si4 (si4c) ) -# (xe) -# ) -# end_precedence -# -# -# - - - - -# ---- references from the original .frc file: ---- - -# reference 1 -# @Author tester -# @Date 01-Jun-09 -# Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998) -# This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that -# we neither support this version, nor make any warranty as to the correctness of the parameters. -# We have checked the numbers against the literature, but of course there may still be errors, -# including errors of interpretation. Also, the current version of COMPASS may well be different -# that that originally published. -# If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com - -# reference 2 -# @Author tester -# @Date 27-Jun-09 -# Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z) - -# reference 3 -# @Author tester -# @Date 27-Jun-09 -# Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997) - -# reference 4 -# @Author tester -# @Date 30-Jun-09 -# Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998) - -# reference 5 -# @Author tester -# @Date 28-Jun-09 -# Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000) - -# reference 6 -# @Author tester -# @Date 29-Jun-09 -# Parameters for nitrate esters from JPC B104, 2477-89 (2000) - -# reference 7 -# @Author tester -# @Date 30-Jun-09 -# Parameters for Ultem (imides) from Polymer 43, 599-607 (2002) - -# reference 8 -# @Author tester -# @Date 30-Jun-09 -# Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004) - -# reference 9 -# @Author tester -# @Date 30-Jun-09 -# Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004) - -# reference 10 -# @Author tester -# @Date 02-Jul-09 -# Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff) - - - - - -# ---- additional warnings: ---- -# WARNING: Undefined bond length (r0) in angle: h1 o2z si4 -# WARNING: Undefined bond length (r0) in angle: c4 n3 p4= -# WARNING: Undefined bond length (r0) in angle: h1 n3 p4= -# WARNING: Undefined bond length (r0) in angle: c4 o2 p4= -# WARNING: Undefined bond length (r0) in angle: h1 o2 p4= -# WARNING: Undefined bond length (r0) in angle: c3a p4= n3 -# WARNING: Undefined bond length (r0) in angle: h1 p4= n3 -# WARNING: Undefined bond length (r0) in angle: n2= p4= n3 -# WARNING: Undefined bond length (r0) in angle: n3 p4= n3 -# WARNING: Undefined bond length (r0) in angle: n3 p4= o2 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 si4 o2z h1 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 h1 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 o2z -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= h1 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= n2= -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= o2 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= h1 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= n2= -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= o2 -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X o2 p4= X -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X c3a n2= X -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X n3 p4= X -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 c4 n3o o1= -# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c3prime n3m c3prime o1 -# WARNING: Undefined rest angle (theta0) in improper: c3a o1= c3prime n3m -# WARNING: Undefined rest angle (theta0) in improper: c3a c3prime c3prime n3m diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt deleted file mode 100644 index 226e0eb297..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt +++ /dev/null @@ -1,73 +0,0 @@ -This directory contains scripts used for converting AMBER parameter files -into moltemplate (.LT) format. When a newer version of the AMBER parameters -is eventually published, you can use these scripts to convert the new files -again. (Some tinkering may be necessary.) - -The main bash script is a wrapper which simply splits up the parameter (".dat") -file into fragments which (it thinks) correspond to the mass, pair, bond, -angle, dihedral, and improper section of the original .dat file. -(However sometimes it gets this wrong and you have to split it up manually!) - -Then this bash script invokes the relevant python script to convert -each section into .LT format: -amberparm_to_mass.py -amberparm_to_pair.py -amberparm_to_bond.py -amberparm_to_angle.py -amberparm_to_dihedral.py -amberparm_to_improper.py -In case this goes wrong, you may have to run these scripts manaully. - - -Find out how to run this bash script by invoking it without any arguments: - -./amberparm2lt.sh - ------------- IMPORTANT ------------ - -BEFORE YOU RUN THIS SCRIPT, BE SURE TO CHANGE THE ORDER OF THE IMPROPER DIHEDRAL -PARAMETERS SO THAT THE "SPECIFIC" IMPROPER DIHEDRALS APPEAR LAST, AND THE -"GENERIC" IMPROPER DIHEDRALS APPEAR FIRST. - -For example replace these two lines: - -X -o -c -o 1.1 180. 2. JCC,7,(1986),230 -X -X -c -o 10.5 180. 2. JCC,7,(1986),230 - -with these two lines: - -X -X -c -o 10.5 180. 2. JCC,7,(1986),230 -X -o -c -o 1.1 180. 2. JCC,7,(1986),230 - -Why: -This is the order that moltemplate expects: generic first. specific last. -So far only the improper dihedral parameters in the gaff.dat file seem -to violate this order. The bonds, angles and dihedrals seem to obey this, -but check to make sure. - - -There is a discussion of these parameters here: -http://structbio.vanderbilt.edu/archives/amber-archive/2005/3444.php - -excerpt: - -> > In the parm99 file (for example), sometimes the wild-card is used, as it -> > is done in the following example: -> > -> > X -X -C -O 10.5 180. 2. JCC,7,(1986),230 -> > -> > The first example is the specific case while the second one is the generic -> > case. In page # 257 of the AMBER Manual, it is talking about Dihedral -> > Angle, and how these dihedral parameters are used to calculate the -> > energies. I am wondering what the difference between generic and specific -> > case is for improper torsions. -> -> "specific" torsions are search for first, and used if a match is found. If -> no match is found, then a search is made to see if a "generic" (aka wild-card) -> torsion with match. -> ...good luck...dac - -Good luck - --Andrew -2014-4-19 diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh deleted file mode 100755 index 98a77f3b05..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh +++ /dev/null @@ -1,204 +0,0 @@ -#!/bin/sh - -SYNTAX_MSG=$(cat < gaff.lt - - You can also try: -amberparm2lt.sh parm94.dat "AMBERFF94 inherits GAFF" > amberff94.lt - (However, this later usage may not work. - You may need to manually split the .dat file and run these scripts instead: - amberparm_pair_to_lt.py, amberparm_bond_to_lt.py, amberparm_angle_to_lt.py...) - Be sure that all of these .py files are in your PATH as well.) - -EOF -) - -if [ "$#" != "2" ]; then - echo "${SYNTAX_MSG}" >&2 - echo "" >&2 - echo "Error: This script requires two arguments," >&2 - echo " 1) the name of the amber parm file to be converted (eg \"gaff.dat\")" >&2 - echo " 2) the name of the moltemplate object to be created (eg \"GAFF\")" >&2 - echo " (This may include the \"inherits\" keyword and parent classes.)" >&2 - exit 1 -fi - -MOLTEMPLATE_USAGE_MSG=$(cat < /dev/null; then - echo "\nError: \"amberparm_mass_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_pair_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_pair_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_bond_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_bond_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_angle_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_angle_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_dihedral_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_dihedral_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_improper_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_improper_to_lt.py\" not found. (Update your PATH?)\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi - - -#PARM_FILE='gaff.dat' -PARM_FILE=$1 - -# sections are separated by blank lines -# some sections have comment lines at the beginning - -# The 1st section is the mass (note: skip the first line) -tail -n +2 < "$PARM_FILE" | \ - awk -v n=1 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - > "${PARM_FILE}.mass" - -# The 2nd section has the list of 2-body bond force-field params -awk -v n=2 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - | tail -n +2 \ - > "${PARM_FILE}.bond" - -# The 3rd section has the list of 3-body angle force-field params -awk -v n=3 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.angle" - -# The 4th section has the list of 4-body dihedral force-field params -awk -v n=4 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.dihedral" - -# The 5th section has the list of 4-body improper force-field params -awk -v n=5 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.improper" - -# The 6th section has the hbond-parameters (no-longer used. ignore) -awk -v n=6 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.hbond" - -# The 7th "section" is just a blank line. (skip that) - -# The 8th section has the list of non-bonded ("pair") force-field parameters -awk -v n=8 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - | tail -n +2 \ - > "${PARM_FILE}.pair" - - -./amberparm_mass_to_lt.py < "${PARM_FILE}.mass" > "${PARM_FILE}.mass.lt" -./amberparm_pair_to_lt.py < "${PARM_FILE}.pair" > "${PARM_FILE}.pair.lt" -./amberparm_bond_to_lt.py < "${PARM_FILE}.bond" > "${PARM_FILE}.bond.lt" -./amberparm_angle_to_lt.py < "${PARM_FILE}.angle" > "${PARM_FILE}.angle.lt" -./amberparm_dihedral_to_lt.py \ - < "${PARM_FILE}.dihedral" > "${PARM_FILE}.dihedral.lt" -./amberparm_improper_to_lt.py \ - < "${PARM_FILE}.improper" > "${PARM_FILE}.improper.lt" - -echo "$2 {" -echo "" -echo " # ----------------------------------------------------------------------" -#echo " # This file was automatically generated by \"common/amber/amberparm2lt.sh\"" -echo " # The basic atom nomenclature and conventions are explained here:" -echo " # http://ambermd.org/antechamber/gaff.pdf" -echo " # For reference, the original gaff.dat file and format documentation are here:" -echo " # http://ambermd.org/AmberTools-get.html" -echo " # http://ambermd.org/formats.html#parm.dat" -echo " # ----------------------------------------------------------------------" -echo "" - -cat "$PARM_FILE.mass.lt" \ - "$PARM_FILE.pair.lt" \ - "$PARM_FILE.bond.lt" \ - "$PARM_FILE.angle.lt" \ - "$PARM_FILE.dihedral.lt" \ - "$PARM_FILE.improper.lt" - -AMBER_STYLES_INIT=$(cat < 0: - sys.stdout.write(' # '+comments) - sys.stdout.write('\n') - - -sys.stdout.write(' } # (end of angle_coeffs)\n') -sys.stdout.write('\n') -sys.stdout.write(' write_once("Data Angles By Type") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:8].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3 - - #tokens= line[8:].split() - #keq = tokens[0] - #req = tokens[1] - #comments=' '.join(tokens[2:]) - sys.stdout.write(' '+angletype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+'\n') - -sys.stdout.write(' } # (end of Angles By Type)\n') -sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py deleted file mode 100755 index abfde23dab..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py +++ /dev/null @@ -1,50 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() -bond_style_name = 'harmonic' - -sys.stdout.write(' write_once("In Settings") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - tokens= line.split() - atypes = line[:6].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - bondtype = '@bond:'+atype1+'-'+atype2 - - tokens= line[5:].split() - keq = tokens[0] - req = tokens[1] - comments=' '.join(tokens[2:]) - sys.stdout.write(' bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req) - if len(comments.strip()) > 0: - sys.stdout.write(' # '+comments) - sys.stdout.write('\n') - - -sys.stdout.write(' } # (end of bond_coeffs)\n') -sys.stdout.write('\n') -sys.stdout.write(' write_once("Data Bonds By Type") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:6].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - bondtype = '@bond:'+atype1+'-'+atype2 - - #tokens= line[5:].split() - #keq = tokens[0] - #req = tokens[1] - #comments=' '.join(tokens[2:]) - sys.stdout.write(' '+bondtype+' @atom:'+at1+' @atom:'+at2+'\n') - -sys.stdout.write(' } # (end of Bonds By Type)\n') -sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py deleted file mode 100755 index f4f8e3a645..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py +++ /dev/null @@ -1,159 +0,0 @@ -#!/usr/bin/env python - -# SOME UGLY CODE HERE - -import sys - -lines_gaff = sys.stdin.readlines() -dihedral_style_name = 'fourier' -in_dihedral_coeffs = [] - - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - - tokens= line[11:].split() - npth = float(tokens[0]) - Kn = float(tokens[1]) - Kn /= npth # The coeff for each fourier term is Kn/npth - # ...I THINK (?). (Very confusing. See documentation below...) - dn = float(tokens[2]) - n = int(float(tokens[3])) - comments=' '.join(tokens[4:]) - if len(comments.strip()) > 0: - comments = ' # ' + comments - in_dihedral_coeffs.append([dihedraltype, Kn, n, dn, comments]) - #print(Kn, n, dn) - -#for entry in in_dihedral_coeffs: -# print(entry) -#exit() - - -# ---- processing dihedral fourier series ---- -# ---- (negative "n" values means the -# ---- Fourier series is not yet complete. - -i = 0 -while i < len(in_dihedral_coeffs): - type_str = in_dihedral_coeffs[i][0] - Kn = in_dihedral_coeffs[i][1] - n = in_dihedral_coeffs[i][2] - dn = in_dihedral_coeffs[i][3] - - #if (i>0): - # sys.stderr.write('prev_n='+str(in_dihedral_coeffs[i-1][-3])+'\n') - #sys.stderr.write('n='+str(n)+'\n') - - if ((i>0) and (in_dihedral_coeffs[i-1][-3] < 0)): - - #sys.stdout.write('interaction_before_append: '+str(in_dihedral_coeffs[i-1])+'\n') - assert(in_dihedral_coeffs[i-1][0] == in_dihedral_coeffs[i][0]) - in_dihedral_coeffs[i-1][-3] = -in_dihedral_coeffs[i-1][-3] - comments = in_dihedral_coeffs[i-1][-1] - in_dihedral_coeffs[i-1][-1] = Kn - in_dihedral_coeffs[i-1].append(n) - in_dihedral_coeffs[i-1].append(dn) - in_dihedral_coeffs[i-1].append(comments) - #sys.stdout.write('interaction_after_append: '+str(in_dihedral_coeffs[i-1])+'\n') - del in_dihedral_coeffs[i] - - #elif len(in_dihedral_coeffs) < 3: - # del in_dihedral_coeffs[i] - else: - i += 1 - - - -for i in range(0, len(in_dihedral_coeffs)): - type_str = in_dihedral_coeffs[i][0] - params = in_dihedral_coeffs[i][1:] - params = map(str, params) - num_fourier_terms = (len(params)-1)/3 - dihedral_coeff_str = 'dihedral_coeff '+type_str+' '+\ - dihedral_style_name+' '+ \ - str(num_fourier_terms)+' '+ \ - ' '.join(params) - in_dihedral_coeffs[i] = dihedral_coeff_str - -# ---- finished processing dihedral fourier series ---- - - -sys.stdout.write(' write_once(\"In Settings\") {\n ') -sys.stdout.write('\n '.join(in_dihedral_coeffs)+'\n') -sys.stdout.write(' } # (end of dihedral_coeffs)\n') - - - - - -sys.stdout.write('\n') - -sys.stdout.write(' write_once("Data Dihedrals By Type") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - - sys.stdout.write(' '+dihedraltype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') - -sys.stdout.write(' } # (end of Dihedrals By Type)\n') -sys.stdout.write('\n') - - -""" - - 6 - ***** INPUT FOR DIHEDRAL PARAMETERS ***** - - IPT , JPT , KPT , LPT , IDIVF , PK , PHASE , PN - - FORMAT(A2,1X,A2,1X,A2,1X,A2,I4,3F15.2) - - IPT, ... The atom symbols for the atoms forming a dihedral - angle. If IPT .eq. 'X ' .and. LPT .eq. 'X ' then - any dihedrals in the system involving the atoms "JPT" and - and "KPT" are assigned the same parameters. This is - called the general dihedral type and is of the form - "X "-"JPT"-"KPT"-"X ". - - IDIVF The factor by which the torsional barrier is divided. - Consult Weiner, et al., JACS 106:765 (1984) p. 769 for - details. Basically, the actual torsional potential is - - (PK/IDIVF) * (1 + cos(PN*phi - PHASE)) - - PK The barrier height divided by a factor of 2. - - PHASE The phase shift angle in the torsional function. - - The unit is degrees. - - PN The periodicity of the torsional barrier. - NOTE: If PN .lt. 0.0 then the torsional potential - is assumed to have more than one term, and the - values of the rest of the terms are read from the - next cards until a positive PN is encountered. The - negative value of pn is used only for identifying - the existence of the next term and only the - absolute value of PN is kept. - - The input is terminated by a blank card. -""" diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py deleted file mode 100755 index ebf48d4f18..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py +++ /dev/null @@ -1,92 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() -improper_style_name = 'cvff' - -sys.stdout.write(' write_once("In Settings") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - #sys.stdout.write(' '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') - # Oops. This is incorrect. - # In moltemplate, the central atom is the first atom, - # In "gaff.dat", the central atom is the third atom - # http://archive.ambermd.org/201307/0519.html - #impropertype = '@improper:'+atype3+'-'+atype1+'-'+atype2+'-'+atype4 - - tokens= line[11:].split() - Kn = float(tokens[0]) - dn = float(tokens[1]) - n = int(float(tokens[2])) - comments=' '.join(tokens[3:]) - if len(comments.strip()) > 0: - comments = ' # ' + comments - - if (dn < 0.001): - sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+comments+'\n') - elif (179.999 < abs(dn) < 180.001): - sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+comments+'\n') - else: - sys.stderr.write('Error: Illegal bondImproper parameters:\n' - ' As of 2013-8-03, LAMMPS doens hot have an improper style\n' - ' which can handle impropers with gamma != 0 or 180\n') - exit(-1) - - - -sys.stdout.write(' } # (end of improper_coeffs)\n') -sys.stdout.write('\n') -sys.stdout.write(' write_once("Data Impropers By Type (gaff_imp.py)") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - - impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - sys.stdout.write(' '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') - # The improper-angle is the angle between the planes - # defined by at1,at2,at3, and at2,at3,at3 - # and we list the atoms in this order. - # NOTE: In "gaff.dat", the central atom is the third atom (at3) - # so we have to take this into account when matching atom order. - # http://archive.ambermd.org/201307/0519.html - - -sys.stdout.write(' } # (end of Impropers By Type)\n') -sys.stdout.write('\n') - -# NOTE: AMBER documentation is not clear how the improper angle is defined. -# It's not clear if we should be using the dihedral angle between -# planes I-J-K and J-K-L. As of 2014-4, improper_style cvff does this. -# Even if we create improper interactions with the angle defined between -# the wrong planes, at least the minima should be the same -# (0 degrees or 180 degrees). -# So I'm not too worried we are getting this detail wrong long as -# we generate new impropers realizing that the 3rd atom (K) is the -# central atom (according to AMBER conventions). -# -# http://structbio.vanderbilt.edu/archives/amber-archive/2007/0408.php -# -# Currently, we only apply improper torsional angles for atoms -# in a planar conformations. Is it clear? -# Junmei diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py deleted file mode 100755 index 818b1fa303..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py +++ /dev/null @@ -1,19 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() - -sys.stdout.write(' write_once(\"Data Masses\") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - tokens= line.split() - atype = tokens[0] - mass=tokens[1] - # what is the next number? (the one in tokens[2]?) - comments=' '.join(tokens[3:]) - sys.stdout.write(' @atom:'+atype+' '+mass+' # '+comments+'\n') - -sys.stdout.write(' } # (end of masses)\n') -sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py deleted file mode 100755 index f24a92b78f..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py +++ /dev/null @@ -1,61 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() - -#pair_style = 'lj/charmm/coul/long' - - # NOTE: Long-range coulombic forces were disabled intentionally. (See below) - # If you want to use long-range electrostatics, uncomment these lines: - # Instead I use hybrid lj/charmm/coul/charmm by default, because - # LAMMPS complains if you attempt to use lj/charmm/coul/long on a - # system if it does not contain any charged particles. - # Currently, moltemplate does not assign atomic charge, - # so this problem occurs frequently. - -#pair_style = 'lj/charmm/coul/charmm' -pair_style = 'lj/charmm/coul/long' - -sys.stdout.write(' write_once(\"In Settings\") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - tokens= line.split() - atype = tokens[0] - - # UGGHHH - - # OLD CODE: - #sig=tokens[1] - - # CORRECTION #1 - # It looks the number in this part of the file is an atom radii, not a - # diameter. In other words, this number is 0.5*sigma instead of sigma. - # So we multiply it by 2.0. - #sig=str(2.0*float(tokens[1])) - # - # CORRECTION #2 - # It also appears as though they are using this convention for LennardJones - # U(r)=epsilon*((s/r)^12-2*(s/r)^6) instead of 4*eps*((s/r)^12-(s/r)^6) - # ...where "s" is shorthand for "sigma".. - # This means we must ALSO multiply sigma in gaff.dat by 2**(-1.0/6) - # (This change makes the two U(r) formulas equivalent.) - - # I had to figure this out by iterations of trial and error. - # The official AMBER documentation is quite vague about the LJ parameters. - # My apologies to everyone effected by this bug! -Andrew 2014-5-19 - # http://ambermd.org/formats.html#parm.dat - # http://structbio.vanderbilt.edu/archives/amber-archive/2009/5072.php) - - sig=str(float(tokens[1])*2.0*pow(2.0, (-1.0/6.0))) - eps=tokens[2] - comments=' '.join(tokens[3:]) - sys.stdout.write(' pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig) - if len(comments.strip()) > 0: - sys.stdout.write(' # '+comments) - sys.stdout.write('\n') - - -sys.stdout.write(' } # (end of pair_coeffs)\n') -sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt deleted file mode 100644 index f110af62ca..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt +++ /dev/null @@ -1,18 +0,0 @@ -This directory contains a tool "emcprm2lt.py" which -converts ".PRM" files containing lists of force-field parameters -in EMC format into MOLTEMPLATE files in ".LT" format. -(Several force fields including MARTINI and SDK have been - converted into moltemplate format using this tool.) - ----- Credit: ---- - -The "emcprm2lt.py" converter was writtin by David Stelter. -The .PRM files we use were written by Pieter J. in 't Veld. - ----- Citation request: ---- - -Since we borrowed force field parameters from files distributed with EMC, -if you use files generated by "emcprm2lt.py", please also cite the EMC paper: -P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 - - diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py deleted file mode 100755 index 7e97770899..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py +++ /dev/null @@ -1,613 +0,0 @@ -#!/usr/bin/python - -import os, sys, getopt -import datetime - -__version__ = 0.2 - -#################### UNITS #################### -# Only used with --units flag -econv = 1.0 # Additional Factor for unit conversion if needed (energies) -lconv = 1.0 # Additional Factor for unit conversion if neededa (lengths) -dconv = 1.0 # Additional Factor for unit conversion if neededa (densities) -############################################### - -print('\nEMC 2 LT conversion tool: v%s\n' % __version__) - -def helpme(): - print 'Help for the EMC 2 LT conversion tool\n' - print 'Input takes a list of files in EMC .prm format to be read.' - print 'Additional styles (bond, angle, etc) can be modified via the',\ - 'command line. Any valid LAMMPS style can be used.\n' - print 'Styles include:' - print '--pair-style=' - print '--bond-style=' - print '--angle-style=' - print '--dihedral-style=' - print '--improper-style=\n' - print 'Default styles are lj/cut/coul/long, harmonic, harmonic, harmonic,',\ - 'harmonic \n' - print 'Other commands:' - print '--name= provides basename for output file if desired\n' - print '--units flag for manual units (no parameter needed)\n' - print 'Usage example:' - print 'emcprm2lt.py file1 file2 --bond-style=harmonic --angle-style=harmonic' - print '' - -def Abort(): - print 'Aborting...' - sys.exit() - -def WriteInit(): -# Write generic LAMMPS settings, likely need additional on a per-ff basis - foutput.write(' write_once("In Init") {\n') - foutput.write(' # Warning: This is a very generic "In Init" section, further\n') - foutput.write(' # modification prior to any simulation is extremely likely\n') - foutput.write(' units real\n') - foutput.write(' atom_style full\n') - foutput.write(' bond_style hybrid %s\n' % bstyle) - if angle_flag: - foutput.write(' angle_style hybrid %s\n' % astyle) - if torsion_flag: - foutput.write(' dihedral_style hybrid %s\n' % dstyle) - if improp_flag: - foutput.write(' improper_style hybrid %s\n' % istyle) - foutput.write(' pair_style hybrid %s %f %f\n' % (pstyle, - float(inner[0])*lconv, float(cutoff[0])*lconv)) - if pair14[0] == 'OFF': - foutput.write(' special_bonds lj/coul 0.0 0.0 0.0\n') - else: - print 'Warning: special_bonds needed, add to "In Init" section\n' - foutput.write(' } # end init\n') - -def Units(length_flag, energy_flag, density_flag): -# Check flags for all units, determine what conversions are needed, hard-coded for LAMMPS 'real' - print 'Attempting to auto-convert units... This should always be double-checked',\ - ' especially for unique potential styles' - global lconv; global econv; global dconv - if length_flag: - print 'Warning: length scale does not match LAMMPS real units, attempting conversion to angstroms' - if length[0] == 'NANOMETER': - lconv = 10.0 - print ' nanometer -> angstrom' - elif length[0] == 'MICROMETER': - lconv = 10000.0 - print ' micrometer -> angstrom' - elif length[0] == 'METER': - lconv = 10000000000.0 - print ' meter -> angstrom' - else: - print 'Length units NOT converted' - if energy_flag: - print 'Warning: energy units do not match LAMMPS real units, attempting conversion to kcal/mol' - if energy[0] == 'KJ/MOL': - econv = 0.239006 - print ' kj/mol -> kcal/mol' - elif energy[0] == 'J/MOL': - econv = 0.000239006 - print ' j/mol -> kcal/mol' - elif energy[0] == 'CAL/MOL': - econv = 0.001 - print ' cal/mol -> kcal/mol' - else: - print 'Energy units NOT converted' - if density_flag: - print 'Warning: density units do not match LAMMPS real units, attempting conversion to gram/cm^3' - if density[0] == 'KG/M^3': - dconv = 0.001 - print ' kg/m^3 -> g/cm^3' - else: - print 'Density units NOT converted' - return lconv, econv, dconv - -def ChkPotential(manual_flag, angle_flag, torsion_flag, improp_flag): -# Check type of potential, determine type of unit conversion is necessary - global beconv - if angle_flag: - global aeconv - if torsion_flag: - global deconv - if improp_flag: - global ieconv - if manual_flag == False: - # Chk bond potential - if bstyle == '' or bstyle == 'harmonic': - beconv = econv / (2*pow(lconv,2)) - else: - print 'Cannot find bond potential type, use manual units' - Abort() - if angle_flag: - if astyle == '' or astyle == 'harmonic': - aeconv = econv - elif astyle == 'cosine/squared': - aeconv = econv / 2 - elif astyle == 'sdk': - aeconv = econv - else: - print 'Cannot find angle potential type, use manual units' - Abort() - # torsion and improper not implemented fully - elif torsion_flag: - if dstyle == '' or dstyle == 'harmonic': - deconv = econv - else: - print 'Cannot find torsion potential type, use manual units' - Abort() - elif improp_flag: - if istyle == '' or istyle == 'harmonic': - ieconv = econv - else: - print 'Cannot find improper potential type, use manual units' - Abort() - else: - # Modify as needed - print 'Warning: Manual units used, set potential conversion units in script' - beconv = 1 - if angle_flag: - aeconv = 1 - if torsion_flag: - deconv = 1 - if improp_flag: - ieconv = 1 - - -### Parse input ### -if len(sys.argv) == 1: - helpme() - sys.exit() -manual_units = False # Turned on via command line -args = list(sys.argv[1:]) -myopts, args = getopt.gnu_getopt(args, 'fh', ['pair-style=', 'bond-style=', 'angle-style=', - 'dihedral-style=', 'improper-style=', 'name=', 'units']) -filenames = list(args) -pstyle = ''; bstyle = ''; astyle = ''; dstyle = ''; istyle = '' -name = '' -for opt, arg in myopts: - if opt in ('-f'): - filenames = arg - elif opt in ('--pair-style'): - pstyle = arg - elif opt in ('--bond-style'): - bstyle = arg - elif opt in ('--angle-style'): - astyle = arg - elif opt in ('--dihedral-style'): - dstyle = arg - elif opt in ('--improper-style'): - istyle = arg - elif opt in ('--name'): - name = arg - elif opt in ('--units'): - manual_units = True - print 'Manual units enabled, modify python script accordingly' - elif opt in ('-h', '--help'): - helpme() - sys.exit() - -### Check input filenames, make sure they exist ### -print 'Converting: ' -for i in range(len(filenames)): - if os.path.isfile(filenames[i]): - print '', filenames[i] - else: - print 'invalid filename:', filenames[i] - Abort() -print 'from EMC .prm to moltemplate .lt format\n' - -### Open all files ### -f = [open(fname, 'r') for fname in filenames] - -### All these settings from DEFINE should be list of fixed size ### -ffname = [[] for i in range(len(f))] -fftype = [[] for i in range(len(f))] -version = [[] for i in range(len(f))] -created1 = [[] for i in range(len(f))] -created2 = [[] for i in range(len(f))] -length = [[] for i in range(len(f))] -energy = [[] for i in range(len(f))] -density = [[] for i in range(len(f))] -mix = [[] for i in range(len(f))] -nbonded = [[] for i in range(len(f))] -inner = [[] for i in range(len(f))] -cutoff = [[] for i in range(len(f))] -pair14 = [[] for i in range(len(f))] -angle_def = [[] for i in range(len(f))] -torsion_def = [[] for i in range(len(f))] -improp_def = [[] for i in range(len(f))] # not all prm have this - -### Parse DEFINE section, save info for each file ### -for i in range(len(f)): - grab = False - for line in f[i]: - if line.strip() == 'ITEM DEFINE': - grab = True - elif line.strip() == 'ITEM END': - grab = False - elif grab: - if line.startswith('FFNAME'): - ffname[i] = line.split()[1].strip() - if line.startswith('FFTYPE'): - fftype[i] = line.split()[1].strip() - if line.startswith('VERSION'): - version[i] = line.split()[1].strip() - if line.startswith('CREATED'): - created1[i] = line.split()[1].strip() - created2[i] = line.split()[2].strip() - if line.startswith('LENGTH'): - length[i] = line.split()[1].strip() - if line.startswith('ENERGY'): - energy[i] = line.split()[1].strip() - if line.startswith('DENSITY'): - density[i] = line.split()[1].strip() - if line.startswith('MIX'): - mix[i] = line.split()[1].strip() - if line.startswith('NBONDED'): - nbonded[i] = line.split()[1].strip() - if line.startswith('INNER'): - inner[i] = line.split()[1].strip() - if line.startswith('CUTOFF'): - cutoff[i] = line.split()[1].strip() - if line.startswith('PAIR14'): - pair14[i] = line.split()[1].strip() - if line.startswith('ANGLE'): - angle_def[i] = line.split()[1].strip() - if line.startswith('TORSION'): - torsion_def[i] = line.split()[1].strip() - if line.startswith('IMPROP'): - improp_def[i] = line.split()[1].strip() - -### Sanity Checks ### -for i in range(len(f)): - for j in range(len(f)): - if ffname[j] != ffname[i]: - print 'force field files do not match' - Abort() - if length[j] != length[i]: - print 'units not identical between files' - Abort() - if energy[j] != energy[i]: - print 'units not identical between files' - Abort() - if density[j] != density[i]: - print 'units not identical between files' - Abort() - if inner[j] != inner[i]: - print 'inner cutoff not identical between files' - Abort() - if cutoff[j] != cutoff[i]: - print 'cutoff not identical between files' - Abort() - if pair14[j] != pair14[i]: - print '1-4 pair interaction not consistent between files' - Abort() - -### Check if sections exist in PRM file ### -angle_flag = False; torsion_flag = False; improp_flag = False -for i in range(len(f)): - if angle_def[i] == 'WARN': - angle_flag = True - if torsion_def[i] == 'WARN': - torsion_flag = True - if improp_def[i] == 'WARN': - improp_flag = True - -### Check which units to use, trip convert flags ### -length_flag = False; energy_flag = False; density_flag = False -if length[0] != 'ANGSTROM': - length_flag = True -if energy[0] != 'KCAL/MOL': - energy_flag = True -if density[0] != 'G/CC': - density_flag = True -if manual_units == True: - length_flag = False - energy_flag = False - density_flag = False -Units(length_flag, energy_flag, density_flag) - -### Read Whole File, save to lists ### -# Non-crucial sections include -# BONDS, ANGLE, TORSION, IMPROP, NONBOND -# Read all sections every time, only output sections when flags tripped -f = [open(fname, 'r') for fname in filenames] -masses = []; nonbond = []; bond = []; angle = []; torsion = []; improp = [] -equiv = [] -for i in range(len(f)): - MASS = False - NONBOND = False - BOND = False - ANGLE = False - TORSION = False - IMPROP = False - EQUIV = False - for line in f[i]: - if line.strip() == 'ITEM MASS': - MASS = True - elif line.strip() == 'ITEM END': - MASS = False - elif MASS: - if not line.startswith('#'): - if not line.startswith('\n'): - masses.append(line.strip().split()) - if line.strip() == 'ITEM NONBOND': - NONBOND = True - elif line.strip() == 'ITEM END': - NONBOND = False - elif NONBOND: - if not line.startswith('#'): - if not line.startswith('\n'): - nonbond.append(line.strip().split()) - if line.strip() == 'ITEM BOND': - BOND = True - elif line.strip() == 'ITEM END': - BOND = False - elif BOND: - if not line.startswith('#'): - if not line.startswith('\n'): - bond.append(line.strip().split()) - if line.strip() == 'ITEM ANGLE': - ANGLE = True - elif line.strip() == 'ITEM END': - ANGLE = False - elif ANGLE: - if not line.startswith('#'): - if not line.startswith('\n'): - angle.append(line.strip().split()) - if line.strip() == 'ITEM TORSION': - TORSION = True - elif line.strip() == 'ITEM END': - TORSION = False - elif TORSION: - if not line.startswith('#'): - if not line.startswith('\n'): - torsion.append(line.strip().split()) - if line.strip() == 'ITEM IMPROP': - IMPROP = True - elif line.strip() == 'ITEM END': - IMPROP = False - elif IMPROP: - if not line.startswith('#'): - if not line.startswith('\n'): - improp.append(line.strip().split()) - if line.strip() == 'ITEM EQUIVALENCE': - EQUIV = True - elif line.strip() == 'ITEM END': - EQUIV = False - elif EQUIV: - if not line.startswith('#'): - if not line.startswith('\n'): - equiv.append(line.strip().split()) -### Close prm files ### -for fname in f: - fname.close() - -### Sanity checks before writing LT files ### -# Check Equiv -for i in range(len(equiv)): - for j in range(len(equiv)): - if (equiv[i][0] == equiv[j][0]) and (equiv[i] != equiv[j]): - print 'Error: Identical atom types with different equivalences' - Abort() -# Check Masses -for i in range(len(masses)): - for j in range(len(masses)): - if (masses[i][0] == masses[j][0]) and (masses[i][1] != masses[j][1]): - print 'Error: Identical types with different mass' - Abort() -# Check Nonbond -for i in range(len(nonbond)): - for j in range(len(nonbond)): - if (nonbond[i][0] == nonbond[j][0]) and (nonbond[i][1] == nonbond[j][1]) and ((nonbond[i][2] != nonbond[j][2]) or (nonbond[i][3] != nonbond[j][3])): - print nonbond[i], nonbond[j] - print 'Error: Identical types with different pair-interactions' - Abort() - -### Remove double equivalences ### -for i in range(len(equiv)): - once = True - for j in range(len(equiv)): - if (equiv[i][0] == equiv[j][0]) and once: - once = False - elif (equiv[i][0] == equiv[j][0]): - equiv[j][1] = None - equiv[j][2] = 'duplicate' - if len(equiv[i]) != 6: - print 'Warning: Incorrect equivalence formatting for type %s' % equiv[i][0],\ - 'skipping type, topology may not be complete' - equiv[i][1] = None - equiv[i][2] = 'invalid_format' - -### Check Potential Styles and Set Units ### -ChkPotential(manual_units, angle_flag, torsion_flag, improp_flag) - -### Set output LT file ### -fname = 'ff_output.lt' -if name == '': - fname = ffname[0] + '.lt' -else: - fname = name + '.lt' -foutput = open(fname, 'w') - -### Output to LT format ### -foutput.write('# Autogenerated by EMC 2 LT tool v%s on %s\n' % (__version__, str(datetime.date.today()))) -foutput.write('#\n# ') -for i in range(len(sys.argv)): - foutput.write('%s ' % sys.argv[i]) -foutput.write('\n') -foutput.write('#\n') -foutput.write('# Adapted from EMC by Pieter J. in \'t Veld\n') -foutput.write('# Originally written as, FFNAME:%s STYLE:%s VERSION:%s on %s %s\n' % - (ffname[0], fftype[0], version[0], created1[0], created2[0])) -foutput.write('\n') -foutput.write('%s {\n' % ffname[0]) - -# Charges not necessary? emc file assign charges in smiles, which would -# be in the per-molecule files created by moltemplate user... not here - -### Mass Info ### -foutput.write(' write_once("Data Masses") {\n') -for i in range(len(masses)): - if equiv[i][1] != None: - foutput.write(' @atom:%s %f # %s\n' % - (masses[i][0], float(masses[i][1]), masses[i][0])) -foutput.write(' } # end of atom masses\n\n') - -### Equiv Info ### -# Write Equivalence -foutput.write(' # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----\n') -for i in range(len(equiv)): - if equiv[i][1] != None: - foutput.write(' replace{ @atom:%s @atom:%s_b%s_a%s_d%s_i%s}\n' % - (equiv[i][0], equiv[i][0], equiv[i][2], equiv[i][3], equiv[i][4], equiv[i][5])) -foutput.write(' # END EQUIVALENCE\n\n') -# Sanity check equivalences vs masses -for i in range(len(equiv)): - check = None - for j in range(len(masses)): - if equiv[i][0] == masses[j][0]: - check = 'success' - if check == None: - print equiv[i], masses[j] - print 'Atom defined in Equivlances, but not found in Masses' - Abort() -# Sanity check masses vs equivalences -for i in range(len(masses)): - check = None - for j in range(len(masses)): - if masses[i][0] == equiv[j][0]: - check = 'success' - if check == None: - print masses[i], equiv[j] - print 'Atom defined in Masses, but not found in Equivlances' - Abort() - -### Nonbonded Info ### -if pstyle == '': - print 'Warning: no non-bonded potential provided, assuming lj/cut/coul/long' - pstyle = 'lj/cut/coul/long' -foutput.write(' write_once("In Settings") {\n') -foutput.write(' # ----- Non-Bonded interactions -----\n') -# Add new types from equivalence -for i in range(len(equiv)): - once = True - for j in range(len(nonbond)): - # Get terms for new types - if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][0]): - if not equiv[i][1] == nonbond[j][1]: - line = '%s %s %s %s' % (equiv[i][0], nonbond[j][1], nonbond[j][2], nonbond[j][3]) - nonbond.append(line.split()) - if once: - once = False - line = '%s %s %s %s' % (equiv[i][0], equiv[i][0], nonbond[j][2], nonbond[j][3]) - nonbond.append(line.split()) - if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][1]): - line = '%s %s %s %s' % (equiv[i][0], nonbond[j][0], nonbond[j][2], nonbond[j][3]) - if line.split() != nonbond[-1]: - nonbond.append(line.split()) -for i in range(len(nonbond)): - atom1name = None - atom2name = None - stylename = pstyle - if pstyle == 'lj/sdk' or pstyle == 'lj/sdk/coul/long': - stylename = 'lj%s_%s' % (nonbond[i][4], nonbond[i][5]) - # Cross Terms + Diagonal, normal - for j in range(len(equiv)): - if nonbond[i][0] == equiv[j][0]: - atom1name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][0], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) - if nonbond[i][1] == equiv[j][0]: - atom2name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][1], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) - if atom1name == None or atom2name == None: - print atom1name, atom2name, nonbond[i] - print 'Error: Atom in Nonbonded Pairs not found in Equivalences' - Abort() - foutput.write(' pair_coeff @atom:%s @atom:%s %s %f %f' % - (atom1name, atom2name, stylename, float(nonbond[i][3])*econv, float(nonbond[i][2])*lconv)) - foutput.write(' # %s-%s\n' % (nonbond[i][0], nonbond[i][1])) -foutput.write(' } # end of nonbonded parameters\n\n') - -### Bond Info ### -if bstyle == '': - print 'Warning: no bond potential provided, assuming harmonic' - bstyle == 'harmonic' -foutput.write(' write_once("In Settings") {\n') -foutput.write(' # ----- Bonds -----\n') -for i in range(len(bond)): - foutput.write(' bond_coeff @bond:%s-%s %s %f %f' % - (bond[i][0], bond[i][1], bstyle, float(bond[i][2])*beconv, float(bond[i][3])*lconv)) - foutput.write(' # %s-%s\n' % (bond[i][0], bond[i][1])) -foutput.write(' }\n\n') -foutput.write(' write_once("Data Bonds By Type") {\n') -for i in range(len(bond)): - foutput.write(' @bond:%s-%s @atom:*_b%s_a*_d*_i* @atom:*_b%s_a*_d*_i*\n' % - (bond[i][0], bond[i][1], bond[i][0], bond[i][1])) -foutput.write(' } # end of bonds\n\n') - -### Angle Info ### -if angle_flag: - if astyle == '': - print 'Warning: no angle potential provided, assuming harmonic' - astyle == 'harmonic' - foutput.write(' write_once("In Settings") {\n') - foutput.write(' # ----- Angles -----\n') - for i in range(len(angle)): - if (len(angle[i]) > 5): # Check if extra data in angle array - foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' % - (angle[i][0], angle[i][1], angle[i][2], str(angle[i][5]), float(angle[i][3])*aeconv, float(angle[i][4]))) - foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2])) - else: - foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' % - (angle[i][0], angle[i][1], angle[i][2], astyle, float(angle[i][3])*aeconv, float(angle[i][4]))) - foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2])) - foutput.write(' }\n\n') - foutput.write(' write_once("Data Angles By Type") {\n') - for i in range(len(angle)): - foutput.write(' @angle:%s-%s-%s @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i*\n' % - (angle[i][0], angle[i][1], angle[i][2], angle[i][0], angle[i][1], angle[i][2])) - foutput.write(' } # end of angles\n\n') - -### Torsion/Dihedral Info ###a -# Incomplete -if torsion_flag: - if dstyle == '': - print 'Warning: no dihedral/torsion potential provided, assuming harmonic' - dstyle == 'harmonic' - foutput.write(' write_once("In Settings") {\n') - foutput.write(' # ----- Dihedrals -----\n') - for i in range(len(torsion)): - foutput.write(' dihedral_coeff @dihedral:%s-%s-%s-%s %s %f %f %f %f\n' % - (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], dstyle, float(torsion[i][4])*deconv, float(torsion[i][5]), float(torsion[i][6]))) - foutput.write(' }\n\n') - foutput.write(' write_once("Data Dihedrals By Type") {\n') - for i in range(len(torsion)): - foutput.write(' @dihedral:%s-%s-%s-%s @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i*' % - (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3])) - foutput.write(' } # end of dihedrals\n\n') - -### Improper Info ### -# Incomplete -ieconv = econv # improper coeff conversion -if improp_flag: - if istyle == '': - print 'Warning: no improper potential provided, assuming harmonic' - istyle == 'harmonic' - foutput.write(' write_once("In Settings") {\n') - foutput.write(' # ----- Impropers -----\n') - # As discussed, a check for convention of impropers is probably needed here - for i in range(len(improp)): - foutput.write(' improper_coeff @improper:%s-%s-%s-%s %s %f %f\n' % - (improp[i][0], improp[i][1], improp[i][2], improp[i][3], istyle, - float(improp[i][4]), float(improp[i][5]))) - foutput.write(' }\n\n') - foutput.write(' write_once("Data Impropers By Type") {\n') - for i in range(len(improp)): - foutput.write(' @improper:%s-%s-%s-%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s' % - (improp[i][0], improp[i][1], improp[i][2], improp[i][3], improp[i][0], improp[i][1], improp[i][2], improp[i][3])) - foutput.write(' } # end of impropers\n\n') - -### Initialization Info ### -print 'Warning: Attempting to write generic "In Init" section,',\ - 'further modification after this script is extremely likely' -WriteInit() - -foutput.write('} # %s\n' % ffname[0]) -sys.exit() diff --git a/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py deleted file mode 100755 index 7c4c6abc73..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py +++ /dev/null @@ -1,4536 +0,0 @@ -#! /usr/bin/env python -# Author: Andrew Jewett (jewett.aij at g mail) -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2017, California Institute of Technology -# All rights reserved. - -""" -This standalone python script can be used to convert force-field data -in FRC files (a.k.a. "MSI", "Accelrys", "BIOSYM", "DISCOVERY" files) -...into MOLTEMPLATE/LAMMPS compatible format (.LT files). - -Once converted into moltemplate (.LT) format, users can use these files with -MOLTEMPLATE to prepare LAMMPS simulations of molecules using these force fields -(without needing any additional software such as msi2lmp). - -There are several examples of MSI files in the "tools/msi2lmp/frc_files/" -directory which is distributed with LAMMPS. - -Limitations: - -Currently (2017-10) this script ignores the "template" information in .FRC files. -When defining a new type of molecule, the user must carefully choose the -complete atom type for each type of atom in the molecule. In other words, -MOLTEMPLATE will not attempt to determine (from local context) whether -a carbon atom somewhere in your molecule happens to be an SP3 carbon -(ie. "c4" in the COMPASS force-field), or an aromatic carbon ("c3a"), -or something else (for example). This information is typically contained -in the "templates" section of these files, and this script currently ignores -that information. Instead, the user must determine which type of carbon atom -it is manually, for all of the carbon atoms in that kind of molecule. -(This only needs to be done once per molecule definition. - Once a type of molecule is defined, it can be copied indefinitely.) - -""" - - -__author__ = 'Andrew Jewett' -__version__ = '0.2.1' -__date__ = '2017-10-15' - - -import sys -import os - -from collections import defaultdict, OrderedDict -from operator import itemgetter - - -g_program_name = __file__.split('/')[-1] - - -doc_msg = \ - "Typical Usage:\n\n" + \ - " " + g_program_name + " -name COMPASS < compass_published.frc > compass.lt\n\n" + \ - " where \"compass_published.frc\" is a force-field file in MSI format.\n" + \ - " \"comass.lt\" is the corresponding file converted to moltemplate format\n" + \ - " and \"COMPASS\" is the name that future moltemplate users will use to refer\n" + \ - " to this force-field (optional).\n" + \ - "Optional Arguments\n" + \ - " -name FORCEFIELDNAME # Give the force-field a name\n" + \ - " -file FILE_NAME # Read force field parameters from a file\n" + \ - " -url URL # Read force field parameters from a file on the web\n" + \ - " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \ - " Sometimes an FRC file contains multiple versions. In that case,\n"+\ - " you can select between them using these optional arguments:\n"+\ - " -pair-style \"PAIRSTYLE ARGS\" # LAMMPS pair style and cutoff arg(s)\n" + \ - " -bond-style BONDSTYLE # desired LAMMPS bond style (default: \"class2\")\n" + \ - " -angle-style ANGLESTYLE # desired LAMMPS angle style\n" + \ - " -dihedral-style DIHEDRALSTYLE # desired LAMMPS dihedral style\n" + \ - " -improper-style IMPROPERSTYLE # desired LAMMPS improper style\n" + \ - " -hbond-style \"HBONDTYLE ARGS\" # LAMMPS hydrogen-bond style and args\n" - - -# " -auto # Consider auto_equivalences in the .frc file \n"+\ - - - -class InputError(Exception): - """ A generic exception object containing a string for error reporting. - (Raising this exception implies that the caller has provided - a faulty input file or argument.) - - """ - - def __init__(self, err_msg): - self.err_msg = err_msg - - def __str__(self): - return self.err_msg - - def __repr__(self): - return str(self) - -# It seems like there are no ordered sets in python, (a set that remembers the -# order that you added elements), so I built one by wrapping OrderedDict() - -class MyOrderedSet(object): - def __init__(self, l): - self.d = OrderedDict() - for x in l: - self.d[x] = True - def __add__(self, x): - self.d[x] = True - def __delitem__(self, x): - del self.d[x] - def __contains__(self, x): - return x in self.d - def __iter__(self): - self.p = iter(self.d) - return self - def __next__(self): - return next(self.p) - # the following wrappers might be necessary for python2/3 compatibility: - def add(self, x): - self.__add__(x) - def del_item(self, x): - self.__del_item__(x) - def iter(self): - return self.__iter__() - def next(self): - return self.__next__() - # no need to bother with set unions and intersections - - -def NSplitQuotedString(string, - nmax, - quotes, - delimiters=' \t\r\f\n', - escape='\\', - comment_char='#'): - """ - Split a quoted & commented string into at most "nmax" tokens (if nmax>0), - where each token is separated by one or more delimeter characters - in the origingal string, and quoted substrings are not split, - This function returns a list of strings. Once the string is split Nmax - times, any remaining text will be appended to the last entry of the list. - Comments are stripped from the string before splitting begins. - """ - tokens = [] - token = '' - reading_token = True - escaped_state = False - quote_state = None - for c in string: - - if (c in comment_char) and (not escaped_state) and (quote_state == None): - if len(token) > 0: - tokens.append(token) - return tokens - - elif (c in delimiters) and (not escaped_state) and (quote_state == None): - if reading_token: - if (nmax == 0) or (len(tokens) < nmax-1): - if len(token) > 0: - tokens.append(token) - token = '' - reading_token = False - else: - token += c - elif c in escape: - if escaped_state: - token += c - reading_token = True - escaped_state = False - else: - escaped_state = True - # and leave c (the '\' character) out of token - elif (c in quotes) and (not escaped_state): - if (quote_state != None): - if (c == quote_state): - quote_state = None - else: - quote_state = c - token += c - reading_token = True - else: - if (c == 'n') and (escaped_state == True): - c = '\n' - elif (c == 't') and (escaped_state == True): - c = '\t' - elif (c == 'r') and (escaped_state == True): - c = '\r' - elif (c == 'f') and (escaped_state == True): - c = '\f' - token += c - reading_token = True - escaped_state = False - - if len(token) > 0: - tokens.append(token) - return tokens - - - - -def SplitQuotedString(string, - quotes='\'\"', - delimiters=' \t\r\f\n', - escape='\\', - comment_char='#'): - - return NSplitQuotedString(string, - 0, - quotes, - delimiters, - escape, - comment_char) - - - - -def RemoveOuterQuotes(text, quotes='\"\''): - if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])): - return text[1:-1] - else: - return text - - -def SortByEnds(l_orig): - """ - Convenient to have a one-line macro for swapping list order if first>last - """ - l = [x for x in l_orig] - if l[0] > l[-1]: - l.reverse() - return l - - - -#def Repl(tokens, a, b): -# return [(b if x==a else x) for x in tokens] - -def DecodeAName(s): - if s.find('auto') == 0: - s = s[4:] - if s == 'X': # special case: deal with strings like 'X' - return '*' - return s - - -def EncodeAName(s): - """ - Handle * characters in MSI atom names - """ - - if s.find('auto') == 0: - s = s[4:] - # If the atom name begins with *, then it is a wildcard - if s[:1] == '*': # special case: deal with strings like *7 - return 'X' # These have special meaning. Throw away the integer. - # (and replace the * with an X) - - # If the * character occurs later on in the atom name, then it is actually - # part of the atom's name. (MSI force fields use many strange characters in - # atom names.) Here we change the * to \* to prevent the atom name from - # being interpreted as a wild card in the rules for generating bonds, - # angles, dihedrals, and impropers. - - return s.replace('*','star').replace('\'','prime').replace('"','dblpr') - # '*' is reserved for wildcards in moltemplate - # 'star' is a string that is unused in any - # of the force fields I have seen so far. - # Similarly quote characters (' and ") confuse - # moltemplate, so we replace them with something else. - - # The following approach doesn't work (mistakenly thinks '\*' = wildcard) - #return s.replace('*','\\*') # this prevents ttree_lex.MatchesAll() - # # from interpreting the '*' as a wildcard - - -def DetermineAutoPriority(anames): - """ - Given a list of atom names (including wildcards), generate a number - indicating the priority the interaction between these atoms should have: - Scan through list of strings anames, looking for patterns of the form - *n - where n is an integer. - Make sure this pattern only appears once and return n to the caller. - (These patterns are used by MSI software when using "auto_equivalences" - to look up force field parameters for bonded interactions. - The higher the integer, the lower the priority. - For details, see "Forcefield based simulations" PDF, Cerius2, p 87) - Ordinary wildcards ('*' characters not followed by integers) have the - lowest possible priority. (Each time a '*' string appears in the - list of arguments, the priority value increases by HUGE_VAL.) - """ - - # This is terrible code. - - n = -1.0 - num_blank_wildcards = 0 - for a in anames: - # Sometimes the first atom name contains the prefix 'auto'. Remove this - if a.find('auto') == 0: - a = a[4:] - if a[:1] == '*': - #if a[:1] == 'X': - if len(a) > 1: - if n == -1.0: - n = float(a[1:]) - elif n != float(a[1:]): - # Make sure if present, the number appears only once in the list of atom names - raise InputError('Error: Inconsistent priority integers in the following interaction:\n' - ' ' + ' '.join(anames) + '\n') - else: - num_blank_wildcards += 1 - - # A "blank" wildcard (not followed by a number eg '*') has a very low priority - # Give it a high number, because this corresponds to low priority. Very confusing - # For details, see "Forcefield based simulations" PDF, Cerius2, p 87) - HUGE_VAL = 1.0e5 - return n + num_blank_wildcards*HUGE_VAL - - - - -#def DeterminePriority(is_auto, -# anames, -# version): -# """ -# Determine the priority of an interaction from -# 1) whether or not it is an "auto" interaction -# 2) what is the force-field "version" (a number) -# 3) what are the names of the atoms (for auto_equivalences only, -# some atom "names" are wildcards followed by integers. use the integer) -# """ -# -# if is_auto: -# n = DetermineAutoPriority(anames) -# return (is_auto, n) -# else: -# return (is_auto, -version) - - -def DetermineNumericPriority(is_auto, - anames, - version): - """ - Determine the priority of an interaction from - 2) what is the force-field "version" (a number) - 3) what are the names of the atoms (for auto_equivalences only, - some atom "names" are wildcards followed by integers. use the integer) - """ - - if is_auto: - n = DetermineAutoPriority(anames) - return n # low priority integers <--> high priority () - else: - return -float(version) # later version numbers <--> higher priority - # (multiplying by -1 compensates for this) - # Note: this means auto interactions always have - # lower priority because their numeric priority - # will be a positive number. Otherwise the - # numeric priority will be a negative number - # (...corresponding to a higher priority - # I don't like this complicated priority system - # but I didn't invent it. It's not my fault.) - - -def IsAutoAtom(atom_name): - return atom_name[-1:] == '_' - - -#def PossibleAutoAtom(atom_name): -# """ Auto-equivalences are alternate atom names used in "auto" -# interactions. (These are low priority interactions used as a -# last resort when the interaction parameters could not be located -# by any other means). Each atom is given an alternate name which -# is used in this kind of interaction. These names typically end -# '_' followed by an optional integer. Example "auto" atom names -# are 'c3m_' and 'c=_3'. Unfortunately some ordinary atom names -# also end in an integer preceeded by a _ character. But they -# never end in a '_' character. Here we check for both.""" -# -# i = atom_name.rfind('_') -# if (i == -1) or str.isdigit(atom_name[i:]): -# return True -# return False - - - -def IsAutoInteraction(interaction_name): - return interaction_name.find('auto') == 0 - - -#def IsAutoInteraction(interaction_name): -# anames = ExtractAtomNames(interaction_name) -# for a in anames: -# if IsAutoAtom(a): -# return True -# if not PossibleAutoAtom(a): -# return False -# return True - - - - -def EncodeInteractionName(anames, - is_auto = False): - if is_auto == False: - is_auto = False - # Is the line containing anames from an "_auto" section of - # the FRC file? (I am trying to infer this from whether or - # not any of the atom names are followed by the '_' character.) - for s in anames: - if IsAutoAtom(s): - is_auto = True - if is_auto: - priority = DetermineAutoPriority(anames) - # (If an atom name is a wildcard '*' followed by - # an integer, DetermineAutoPriority() will return - # that integer. Otherwise it will return '') - #return str(priority)+'auto'+','.join(anames) - return 'auto'+','.join(anames) - - return ','.join(anames) - - - -def ExtractANames(interaction_name): - if IsAutoInteraction(interaction_name): - return interaction_name[4:].split(',') - return interaction_name.split(',') - - - -def OOPImproperNameSort(aorig): - assert(len(aorig) == 4) - atom_names = map(EncodeAName, aorig) - if atom_names[0] < atom_names[3]: - return (atom_names, [0,1,2,3]) - else: - return ([atom_names[3], - atom_names[1], - atom_names[2], - atom_names[0]], - [3,1,2,0]) - - -def Class2ImproperNameSort(aorig): - """ - This function takes a list of 4 strings as an argument representing 4 atom - names for atoms participating in an "improper" ("wilson-out-of-plane") - interaction. This function assumes the second atom is the central ("hub") - atom in the interaction, and it sorts the remaining atoms names. - This function also replaces any occurence of \"*\" with \"X\". - The new list is returned to the caller, along with the permutation. - """ - assert(len(aorig) == 4) - atom_names = [a for a in map(EncodeAName, aorig)] - z = [x for x in zip([atom_names[0], atom_names[2], atom_names[3]], - [0,2,3])] - z.sort() - l = [z[0][0], atom_names[1], z[1][0], z[2][0]] - p = [z[0][1], 1, z[1][1], z[2][1]] - return (l, p) - - - -def Parity(p): - """ compute the parity of a permutation - (credit: "Weeble") - """ - permutation = list(p) - length = len(permutation) - elements_seen = [False] * length - cycles = 0 - for index, already_seen in enumerate(elements_seen): - if already_seen: - continue - cycles += 1 - current = index - while not elements_seen[current]: - elements_seen[current] = True - current = permutation[current] - return (length-cycles) % 2 == 0 - - - -def ImCrossTermID(atom_names): - """ - # From a list of 4 atom names, corresponding two a pair - # of angles between atoms# 3,2,1 and 3,2,4, - # and replaces the list of atoms with a canonical tuple - # which eliminates order ambiguity. - # If you swap the first and last atom (#1 and #4), then - # the -pair- of angles is the same. Hence if atom #1 - # has a name which is lexicographically less than atom #4, - # swap atoms 1 and 4. - """ - if atom_names[0] <= atom_names[3]: - return (atom_names[0]+','+atom_names[1]+','+ - atom_names[2]+','+atom_names[3]) - else: - return (atom_names[3]+','+atom_names[1]+','+ - atom_names[2]+','+atom_names[0]) - - - - -def AtomsMatchPattern(anames, pattern): - """ - Check whether the list of atom names "anames" matches "pattern" - (Both arguments are lists of strings, but some of the strings - in pattern may contain wildcard characters followed by - "priority" numbers. Matches with lower priority numbers are - given preference whenever multiple distinct matches are found. - (Note: This function does not check patterns in reverse order.) - """ - #sys.stderr.write('DEBUG: checking whether '+str(anames)+' matches '+str(pattern)+'\n') - assert(len(anames) == len(pattern)) - matched = True - for d in range(0, len(pattern)): - if (pattern[d] == anames[d]) or (pattern[d][0] == '*'): - if pattern[d][0] == '*': - priority = int(pattern[d][1:]) - else: - priority = 0 - else: - matched = False - if matched: - #sys.stderr.write('DEBUG: '+str(anames)+' matches '+str(pattern)+'\n') - return priority - else: - return None - - -def LookupBondLength(a1, a2, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto): - """ - Try to find bond parameters between atoms whose original - atom names (without equivalences) are a1 and a2. - Then return both the equilibrium bond length for that bond, - as well as the equivalent atom names used to lookup that bond. - (These could be stored in either atom2equiv_bond or atom2auto_bond.) - If a match was not found, return None. - """ - return_val = None - anames = (atom2equiv_bond[a1], atom2equiv_bond[a2]) - bond_name = EncodeInteractionName(SortByEnds(anames)) - if bond_name in bond2r0: - return_val = (bond2r0[bond_name], - [anames[0], anames[1]], - False) - # If no bond between these atoms is defined, - # check the bonds in the _auto section(s) - # This is a lot messier. - elif ((a1 in atom2auto_bond) and (a2 in atom2auto_bond)): - anames = [atom2auto_bond[a1], atom2auto_bond[a2]] - # Because _auto interactions can contain wildcards, - # there can be multiple entries in bond2r0_auto[] - # for the same list of atom names, and we have to - # consider all of them, and pick the one with the - # most priority (ie. whose priority number is lowest). - # (Note: The MSI file format uses low priority numbers - # to indicate high priority. Somewhat confusing. - # For details, see "Forcefield based simulations" PDF, Cerius2, p 87) - HUGE_VAL = 2000000000 - best_priority = HUGE_VAL - pattern = ['',''] - for (pattern[0],pattern[1]), r0 in bond2r0_auto.items(): - priority = AtomsMatchPattern(anames, pattern) - if (priority != None) and (priority < best_priority): - best_priority = priority - return_val = (r0, anames, True) - # try again with the atom type names in reverse order - priority = AtomsMatchPattern([anames[1],anames[0]], pattern) - if ((priority != None) and - (priority < best_priority)): #(note: low priority numbers = high priority) - best_priority = priority - return_val = (r0, anames, True) - #if return_val != None: - # sys.stderr.write('DEBUG: For atoms '+str((a1,a2))+' ... bond_length, batom_names = '+str(return_val)+'\n') - return return_val - - - - - - - - -def LookupBondAngle(a1, a2, a3, - atom2equiv_angle, - angle2theta0_or, - atom2auto_angle, - angle2theta0_auto_or): - """ - Try to find angle parameters between atoms whose original atom - names (without equivalences) are a1, a2, and a3. Then return - both the equilibrium rest angle for that 3body interaction - as well as the equivalent atom names used to look it up. (These - could be stored in either atom2equiv_angle or atom2auto_angle.) - If a match was not found, return None. - """ - return_val = None - anames = (atom2equiv_angle[a1], atom2equiv_angle[a2], atom2equiv_angle[a3]) - angle_name = EncodeInteractionName(SortByEnds(anames)) - if angle_name in angle2theta0_or: - return_val = (angle2theta0_or[angle_name], - [anames[0], anames[1], anames[2]], - False) - - # If no angle between these atoms is defined, - # check the angles in the _auto section(s) - # This is a lot messier. - elif ((a1 in atom2auto_angle[0]) and - (a2 in atom2auto_angle[1]) and - (a3 in atom2auto_angle[2])): - - anames = [atom2auto_angle[0][a1], - atom2auto_angle[1][a2], - atom2auto_angle[2][a3]] - #sys.stderr.write('DEBUG: LookupBondAngle(): a1,a2,a3=('+ - # a1+','+a2+','+a3+'), anames='+str(anames)+'\n') - - # Because _auto interactions can contain wildcards, - # there can be multiple entries in angle2theta0_auto_or[] - # for the same list of atom names, and we have to - # consider all of them, and pick the one with the - # most priority (ie. whose priority number is lowest). - # (Note: The MSI file format uses low priority numbers - # to indicate high priority. Somewhat confusing.) - HUGE_VAL = 2000000000 - best_priority = HUGE_VAL # (ie. low priority) - pattern = ['','',''] - for (pattern[0],pattern[1],pattern[2]), theta0 in angle2theta0_auto_or.items(): - priority = AtomsMatchPattern(anames, pattern) - if ((priority != None) and - (priority < best_priority)): #(note: low priority numbers = high priority) - best_priority = priority - return_val = (theta0, anames, True) - # try again with the atom type names in reverse order - priority = AtomsMatchPattern([anames[2],anames[1],anames[0]], pattern) - if (priority != None) and (priority < best_priority): - best_priority = priority - return_val = (theta0, anames, True) - #if return_val != None: - # sys.stderr.write('DEBUG: For atoms '+str((a1,a2,a3))+' ... rest_angle, anames = '+str(return_val)+'\n') - return return_val - - - - - - - - -def Equivalences2ffids(lines_equivalences, - atom_types, - atom2equiv_pair, - atom2equiv_bond, - atom2equiv_angle, - atom2equiv_dihedral, - atom2equiv_improper): - """ - This function reads a list of lines containing "equivalences" and - "auto_equivalences" from an MSI-formatted .FRC file. - Then, for each atom type, it generates a long string which includes the - original atom type name as well as all of the equivalences it belongs to. - Later on, when it is time to generate angles, dihedrals, or impropers, - moltemplate will search for patterns contained in these strings to decide - which type of interaction to generate. - This function returns a dictionary that converts the original atom type name - into these strings. - """ - for line in lines_equivalences: - #tokens = SplitQuotedString(line.strip(), - # comment_char='!>') - - # skip past both '!' and '>' characters - ic1 = line.find('!') - ic = ic1 - ic2 = line.find('>') - if ic2 != -1 and ic2 < ic1: - ic = ic2 - if ic != -1: - line = line[:ic] - else: - line = line.rstrip('\n') - tokens = line.strip().split() - #sys.stderr.write('DEBUG Equivalences2ffids():\n' - # ' tokens = '+str(tokens)+'\n') - atype = EncodeAName(tokens[2]) - atom2equiv_pair[atype] = EncodeAName(tokens[3]) - atom2equiv_bond[atype] = EncodeAName(tokens[4]) - atom2equiv_angle[atype] = EncodeAName(tokens[5]) - atom2equiv_dihedral[atype] = EncodeAName(tokens[6]) - atom2equiv_improper[atype] = EncodeAName(tokens[7]) - - atom2ffid = OrderedDict() - for atom in atom_types: - atom2ffid[atom] = (atom + - ',p'+atom2equiv_pair.get(atom,'') + - ',b'+atom2equiv_bond.get(atom,'') + - ',a'+atom2equiv_angle.get(atom,'') + - ',d'+atom2equiv_dihedral.get(atom,'') + - ',i'+atom2equiv_improper.get(atom,'')) - return atom2ffid - - - - - - -def AutoEquivalences2ffids(lines_equivalences, - lines_auto_equivalences, - atom_types, - atom2equiv_pair, - atom2equiv_bond, - atom2equiv_angle, - atom2equiv_dihedral, - atom2equiv_improper, - atom2auto_pair, - atom2auto_bondincr, - atom2auto_bond, - atom2auto_angleend, - atom2auto_anglecenter, - atom2auto_dihedralend, - atom2auto_dihedralcenter, - atom2auto_improperend, - atom2auto_impropercenter): - """ - This function is a variant of Equivalences2ffids() which also considers - "auto_equivalences". - This function returns a dictionary that converts the original atom type name - into a string that includes that atom's "equivalences", - as well as its "auto_equivalences". - moltemplate will search for patterns contained in these strings to decide - which type of interaction to generate. - """ - Equivalences2ffids(lines_equivalences, - atom_types, - atom2equiv_pair, - atom2equiv_bond, - atom2equiv_angle, - atom2equiv_dihedral, - atom2equiv_improper) - - # ------ The following lines are for processing "auto_equivalences" ----- - # - # What is the difference between "equivalences" and "auto_equivalences"? - # - # equivalences: - # Here is an excerpt from the Discover manual describing "equivalences": - # "Chemically distinct atoms often differ in some, but not all, - # of their forcefield parameters. For example, the bond parameters - # for the C-C bonds in ethene and in benzene are quite different, - # but the nonbond parameters for the carbon atoms are essentially - # the same. Rather than duplicating the nonbond parameters in the - # forcefield parameter file, the Discover program uses atom type - # equivalences to simplify the problem. In the example, the phenyl - # carbon atom type is equivalent to the pure sp2 carbons of ethene - # insofar as the nonbond parameters are concerned. The Discover - # program recognizes five types of equivalences for each atom - # type: nonbond, bond, angle, torsion, and out-of-plane. - # Cross terms such as bond-bond terms have the same equivalences - # (insofar as atom types are concerned) as the diagonal term of - # the topology of all the atoms defining the internal coordinates. - # For the bond-bond term, this means that the atom type - # equivalences for angles would be used - # - # auto_equivalences: - # Are similar to equivalences, but apparently with lower priority. - # In addition, it seems that, when looking up some of the class2 terms - # in the interaction according to atom type using "auto_equivalences" - # a distinction is made between end atoms and central atoms. - # The parameters for these interactions are also stored in different - # tables in the .frc file, with different comments/tags. - # (for example, "cff91_auto" as opposed to "cff91") - # An excerpt from the Discover manual is somewhat vague: - # "A forcefield may include automatic parameters for use when - # better-quality explicit parameters are not defined for a - # particular bond, angle, torsion, or out-of-plane interaction. - # These parameters are intended as temporary patches, to allow - # you to begin calculations immediately." - - for line in lines_auto_equivalences: - #tokens = SplitQuotedString(line.strip(), - # comment_char='!>') - - # skip past both '!' and '>' characters - ic1 = line.find('!') - ic = ic1 - ic2 = line.find('>') - if ic2 != -1 and ic2 < ic1: - ic = ic2 - if ic != -1: - line = line[:ic] - else: - line = line.rstrip('\n') - tokens = line.strip().split() - #sys.stderr.write('DEBUG Equivalences2ffids():\n' - # ' tokens = '+str(tokens)+'\n') - atype = EncodeAName(tokens[2]) - atom2auto_pair[atype] = EncodeAName(tokens[3]) - atom2auto_bondincr[atype] = EncodeAName(tokens[4]) - atom2auto_bond[atype] = EncodeAName(tokens[5]) - atom2auto_angleend[atype] = EncodeAName(tokens[6]) - atom2auto_anglecenter[atype] = EncodeAName(tokens[7]) - atom2auto_dihedralend[atype] = EncodeAName(tokens[8]) - atom2auto_dihedralcenter[atype] = EncodeAName(tokens[9]) - atom2auto_improperend[atype] = EncodeAName(tokens[10]) - atom2auto_impropercenter[atype] = EncodeAName(tokens[11]) - - atom2ffid = OrderedDict() - for atom in atom_types: - atom2ffid[atom] = (atom + - ',p'+atom2equiv_pair.get(atom,'') + - ',b'+atom2equiv_bond.get(atom,'') + - ',a'+atom2equiv_angle.get(atom,'') + - ',d'+atom2equiv_dihedral.get(atom,'') + - ',i'+atom2equiv_improper.get(atom,'') + - ',ap'+atom2auto_pair.get(atom,'') + - ',aq'+atom2auto_bondincr.get(atom,'') + - ',ab'+atom2auto_bond.get(atom,'') + - ',aae'+atom2auto_angleend.get(atom,'') + - ',aac'+atom2auto_anglecenter.get(atom,'') + - ',ade'+atom2auto_dihedralend.get(atom,'') + - ',adc'+atom2auto_dihedralcenter.get(atom,'') + - ',aie'+atom2auto_improperend.get(atom,'') + - ',aic'+atom2auto_impropercenter.get(atom,'') + - '' - ) - return atom2ffid - - - - - - -def main(): - try: - sys.stderr.write(g_program_name + ", version " + - __version__ + ", " + __date__ + "\n") - if sys.version < '2.6': - raise InputError('Error: Using python ' + sys.version + '\n' + - ' Alas, your version of python is too old.\n' - ' You must upgrade to a newer version of python (2.6 or later).') - - if sys.version < '2.7': - from ordereddict import OrderedDict - else: - from collections import OrderedDict - - if sys.version > '3': - import io - else: - import cStringIO - - # defaults: - ffname = 'BIOSYM_MSI_FORCE_FIELD' - type_subset = set([]) - filename_in = '' - file_in = sys.stdin - #file_in = open('pcff_repaired.frc','r') #CONTINUEHERE - include_auto_equivalences = False - #pair_style_name = 'lj/class2/coul/long' - #pair_style_params = "10.0 10.0" - pair_style2docs = {} - pair_style2args = defaultdict(str) - pair_style2docs['lj/cut/coul/long'] = 'http://lammps.sandia.gov/doc/pair_lj.html' - pair_style2args['lj/cut/coul/long'] = '10.0' - pair_style2docs['lj/class2/coul/long'] = 'http://lammps.sandia.gov/doc/pair_class2.html' - pair_style2args['lj/class2/coul/long'] = '10.0' - pair_style2docs['lj/class2/coul/cut'] = 'http://lammps.sandia.gov/doc/pair_class2.html' - pair_style2args['lj/class2/coul/cut'] = '10.0' - - bond_style2docs = {} - #bond_style2args = defaultdict(str) - bond_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/bond_harmonic.html' - bond_style2docs['class2'] = 'http://lammps.sandia.gov/doc/bond_class2.html' - bond_style2docs['morse'] = 'http://lammps.sandia.gov/doc/bond_morse.html' - bond_symmetry_subgraph = '' # default - - angle_style2docs = {} - #angle_style2args = defaultdict(str) - angle_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/angle_harmonic.html' - angle_style2docs['class2'] = 'http://lammps.sandia.gov/doc/angle_class2.html' - angle_symmetry_subgraph = '' # default - - dihedral_style2docs = {} - #dihedral_style2args = defaultdict(str) - dihedral_style2docs['charmm'] = 'http://lammps.sandia.gov/doc/dihedral_charmm.html' - dihedral_style2docs['class2'] = 'http://lammps.sandia.gov/doc/dihedral_class2.html' - dihedral_symmetry_subgraph = '' # default - - improper_style2docs = {} - #improper_style2args = defaultdict(str) - improper_style2docs['cvff'] = 'http://lammps.sandia.gov/doc/improper_cvff.html' - improper_style2docs['class2'] = 'http://lammps.sandia.gov/doc/improper_class2.html' - improper_symmetry_subgraph = {} #'cenJsortIKL' - - pair_mixing_style = 'sixthpower tail yes' - - special_bonds_command = 'special_bonds lj/coul 0.0 0.0 1.0 dihedral yes' - # Thanks to Paul Saxe for is suggestions - # http://lammps.sandia.gov/threads/msg11270.html - - - kspace_style = 'kspace_style pppm 0.0001' - pair_styles_selected = set([]) - #pair_style_link = 'http://lammps.sandia.gov/doc/pair_class2.html' - pair_style_args = {} - pair_cutoff = '10.0' - #pair_style_command = " pair_style hybrid " + \ - # pair_style_name + " " + pair_style_args + "\n" - bond_styles_selected = set([]) - #bond_style_link = bond_style2docs[bond_style_name] - #bond_style_args = '' - angle_styles_selected = set([]) - #angle_style_link = angle_style2docs[angle_style_name] - #angle_style_args = '' - dihedral_styles_selected = set([]) - #dihedral_style_link = dihedral_style2docs[dihedral_style_name] - #dihedral_style_args = '' - improper_styles_selected = set([]) - #improper_style_link = improper_style2docs[improper_style_name] - #improper_style_args = '' - hbond_style_name = '' - hbond_style_link = '' - hbond_style_args = '' - - lines_templates = [] - lines_references = defaultdict(list) - lines_warnings = [] - - - argv = [arg for arg in sys.argv] - - i = 1 - - while i < len(argv): - - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - - if argv[i] == '-atoms': - if i + 1 >= len(argv): - raise InputError('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n' - ' which contains a space-delimited list of of a subset of atom types\n' - ' you want to use from the original force-field.\n' - ' Make sure you enclose the entire list in quotes.\n') - type_subset = set(argv[i + 1].strip('\"\'').strip().split()) - del argv[i:i + 2] - - elif argv[i] == '-name': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n') - ffname = argv[i + 1] - del argv[i:i + 2] - - elif argv[i] in ('-file', '-in-file'): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n') - filename_in = argv[i + 1] - try: - file_in = open(filename_in, 'r') - except IOError: - sys.stderr.write('Error: Unable to open file\n' - ' \"' + filename_in + '\"\n' - ' for reading.\n') - sys.exit(1) - del argv[i:i + 2] - - elif argv[i] == '-pair-cutoff': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a number' - ' (the distance cutoff for non-bonded (pair) interactions)\n') - pair_style_cutoff = argv[i+1] - del argv[i:i + 2] - - elif argv[i] == '-pair-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by either \"lj/class2/coul/cut\" or \"lj/class2/coul/long\"\n') - pair_style_list = argv[i + 1].split(',') - for pair_style in pair_style_list: - if pair_style == '9-6': - pair_style = 'lj/class2/coul/long' - elif pair_style in ('12-6', 'lj', 'LJ'): - pair_style = 'lj/cut/coul/long' - - if pair_style.find('lj/class2/coul/long') == 0: - kspace_style = 'kspace_style pppm 0.0001' - elif pair_style.find('lj/cut/coul/long') == 0: - kspace_style = 'kspace_style pppm 0.0001' - elif pair_style.find('lj/class2/coul/cut') == 0: - pass - #kspace_style = '' - elif pair_style.find('lj/cut') == 0: - pass - #kspace_style = '' - else: - raise InputError('Error: ' + argv[i] + ' ' + pair_style + ' not supported.\n' - ' The following pair_styles are supported:\n' - ' lj/class2/coul/cut\n' - ' lj/class2/coul/long\n' - ' lj/cut\n' - ' lj/cut/coul/long\n') - pair_styles_selected.add(pair_style) - - del argv[i:i + 2] - - elif argv[i] == '-bond-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' - ' a compatible bond_style.\n') - bond_styles = argv[i + 1].split(',') - for bond_style in bond_styles: - bond_styles_selected.add(bond_style) - #bond_style2args[bond_style] = argv[i + 1].split()[1:] - #if bond_style_name.find('harmonic') == 0: - # pass - # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_harmonic.html' - #elif bond_style_name.find('morse') == 0: - # pass - # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_morse.html' - #elif bond_style_name.find('class2') == 0: - # pass - # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_class2.html' - #else: - # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' - # ' \"harmonic\", \"class2\", or \"morse\".\n') - del argv[i:i + 2] - - elif argv[i] == '-angle-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' - ' a compatible angle_style.\n') - angle_styles = argv[i + 1].split(',') - for angle_style in angle_styles: - angle_styles_selected.add(angle_style) - #if angle_style_name.find('harmonic') == 0: - # pass - # #angle_style_link = 'http://lammps.sandia.gov/doc/angle_harmonic.html' - #elif angle_style_name.find('class2') == 0: - # pass - # #angle_style_link = 'http://lammps.sandia.gov/doc/angle_class2.html' - #else: - # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' - # ' \"harmonic\" or \"class2\"\n') - del argv[i:i + 2] - - elif argv[i] == '-dihedral-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' - ' a compatible dihedral_style.\n') - dihedral_styles = argv[i + 1].split(',') - for dihedral_style in dihedral_styles: - dihedral_styles_selected.add(dihedral_style) - #if dihedral_style_name.find('charmm') == 0: - # pass - # #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_charmm.html' - #elif dihedral_style_name.find('class2') == 0: - # pass - # #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_class2.html' - #else: - # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' - # ' \"harmonic\" or \"class2\"\n') - del argv[i:i + 2] - - elif argv[i] == '-improper-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' - ' a compatible impropoer_style.\n') - improper_styles = argv[i + 1].split(',') - for improper_style in improper_styles: - improper_styles_selected.add(improper_style) - #if impropoer_style_name.find('harmonic') == 0: - # pass - # #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_harmonic.html' - #elif impropoer_style_name.find('class2') == 0: - # pass - # #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_class2.html' - #else: - # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' - # ' \"harmonic\" or \"class2\"\n') - del argv[i:i + 2] - - elif argv[i] == '-hbond-style': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' ' + hbond_style_name + '\n' - ' should be followed by a compatible pair_style.\n') - hbond_style_name = argv[i + 1] - hbond_style_link = 'http://lammps.sandia.gov/doc/pair_hbond_dreiding.html' - if hbond_style_name.find('none') == 0: - hbond_style_name = '' - hbond_style_args = '' - elif hbond_style_name.find('hbond/dreiding/lj') == 0: - n = len('hbond/dreiding/lj') - hbond_style_args = hbond_style_name[n+1:] - hbond_style_name = hbond_style_name[:n] - elif hbond_style_name.find('hbond/dreiding/morse') == 0: - n = len('hbond/dreiding/morse') - hbond_style_args = hbond_style_name[n+1:] - hbond_style_name = hbond_style_name[:n] - else: - raise InputError('Error: ' + argv[i] + ' flag should be followed by either\n' - ' \"hbond/dreiding/lj\" or \"hbond/dreiding/morse"\n') - del argv[i:i + 2] - - elif argv[i] in ('-url', '-in-url'): - import urllib2 - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n' - ' a file containing force-field information in msi/frc format.\n') - url = argv[i + 1] - try: - request = urllib2.Request(url) - file_in = urllib2.urlopen(request) - except urllib2.URLError: - sys.stdout.write("Error: Unable to open link:\n" + url + "\n") - sys.exit(1) - del argv[i:i + 2] - - elif argv[i] == '-auto': - include_auto_equivalences = True - del argv[i:i + 1] - - elif argv[i] in ('-help', '--help', '-?', '--?'): - sys.stderr.write(doc_msg) - sys.exit(0) - del argv[i:i + 1] - - else: - i += 1 - - if len(argv) != 1: - raise InputError('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) + - '\n\n' + doc_msg) - - # Default styles: - if len(bond_styles_selected) == 0: - bond_styles_selected.add('class2') - if len(angle_styles_selected) == 0: - angle_styles_selected.add('class2') - if len(dihedral_styles_selected) == 0: - dihedral_styles_selected.add('class2') - if len(improper_styles_selected) == 0: - improper_styles_selected.add('class2') - if len(pair_styles_selected) == 0: - pair_styles_selected.add('lj/class2/coul/long') - - #sys.stderr.write("Reading parameter file...\n") - - lines = file_in.readlines() - atom2charge = OrderedDict() # lookup charge from atom type - atom2mass = OrderedDict() # lookup mass from atom type - # equivalences lookup - atom2ffid = OrderedDict() # lookup "force-field-ID" a string containing - # equivalences to lookup bonded interactions - atom2equiv_pair = OrderedDict() # lookup the equivalent symbol used for - # looking up pair interactions - atom2equiv_bond = OrderedDict() - atom2equiv_angle = OrderedDict() - atom2equiv_dihedral = OrderedDict() - atom2equiv_improper = OrderedDict() - # inverse equivalences lookup - equiv_pair2atom = defaultdict(set) - equiv_bond2atom = defaultdict(set) - equiv_angle2atom = defaultdict(set) - equiv_dihedral2atom = defaultdict(set) - equiv_improper2atom = defaultdict(set) - - # auto equivalences lookup - atom2auto_pair = OrderedDict() - atom2auto_bondincr = OrderedDict() - atom2auto_bond = OrderedDict() - atom2auto_angleend = OrderedDict() - atom2auto_anglecenter = OrderedDict() - atom2auto_dihedralend = OrderedDict() - atom2auto_dihedralcenter = OrderedDict() - atom2auto_improperend = OrderedDict() - atom2auto_impropercenter = OrderedDict() - # inverse auto equivalences lookup - auto_pair2atom = defaultdict(set) - auto_bondincr2atom = defaultdict(set) - auto_bond2atom = defaultdict(set) - auto_angleend2atom = defaultdict(set) - auto_anglecenter2atom = defaultdict(set) - auto_dihedralend2atom = defaultdict(set) - auto_dihedralcenter2atom = defaultdict(set) - auto_improperend2atom = defaultdict(set) - auto_impropercenter2atom = defaultdict(set) - - - atom2element = OrderedDict() # Optional: - # which element (eg 'C', 'O') ? (Note this - # is different from atom type: 'C1', 'Oh') - atom2numbonds = OrderedDict() # Optional: how many bonds emanate from - atom2descr = OrderedDict() # Optional: a brief description - atom2ver = OrderedDict() # atoms introduced in different versions of ff - atom2ref = OrderedDict() # reference to paper where atom introduced - lines_equivalences = [] # equivalences for force-field lookup - lines_auto_equivalences = [] # auto_equivalences have lower priority - - pair2params = OrderedDict() - pair2style = OrderedDict() - pair_styles = set([]) - pair2ver = OrderedDict() - pair2ref = OrderedDict() - - bond2chargepair = OrderedDict() # a.k.a "bond increments" - charge_pair_priority = OrderedDict() # priority in case multiple entries - # exist for the same pair of atoms - charge_pair_ver = OrderedDict() # which version of the force field? - charge_pair_ref = OrderedDict() # paper introducing this chargepair - - bond2params = OrderedDict() # store a tuple with the 2-body bond - # interaction type, and its parameters - # for every type of bond - bond2priority = OrderedDict() # What is the priority of this interaction? - bond2style = OrderedDict() # What LAMMPS bond style (formula) - # is used for a given interaction? - bond_styles = set([]) # Contains all bond styles used. - bond2ver = OrderedDict() - bond2ref = OrderedDict() - bond2r0 = OrderedDict() - bond2r0_auto = OrderedDict() - - angle2params = OrderedDict() # store a tuple with the 3-body angle - # interaction type, and its parameters - # for every type of angle - - angle2params_or = OrderedDict() - # http://lammps.sandia.gov/doc/angle_class2.html - #angle2class2_a = OrderedDict() # params for the "a" class2 terms - angle2class2_bb = OrderedDict() # params for the "bb" class2 terms - angle2class2_bb_or = OrderedDict() - angle2class2_ba = OrderedDict() # params for the "ba" class2 terms - angle2class2_ba_or = OrderedDict() - angle2priority = OrderedDict() # What is the priority of this interaction? - angle2priority_or = OrderedDict() - angle_is_secondary_or = OrderedDict() - angle2style = OrderedDict() # What LAMMPS angle style (formula) - # is used for a given interaction? - angle2style_or = OrderedDict() - angle_styles = set([]) # Contains all angle styles used. - angle2ref = OrderedDict() - angle2ver = OrderedDict() - angle2ref_or = OrderedDict() - angle2ver_or = OrderedDict() - angle2ver_bb = OrderedDict() - angle2ver_bb_or = OrderedDict() - angle2ref_bb = OrderedDict() - angle2ref_bb_or = OrderedDict() - angle2ver_ba = OrderedDict() - angle2ver_ba_or = OrderedDict() - angle2ref_ba = OrderedDict() - angle2ref_ba_or = OrderedDict() - angle2theta0_or = OrderedDict() - angle2theta0_auto_or = OrderedDict() - - # http://lammps.sandia.gov/doc/dihedral_class2.html - dihedral2params = OrderedDict() # store a tuple with the 4-body dihedral - # interaction type, and its parameters - # for every type of dihedral - dihedral2params_or = OrderedDict() - #dihedral2class2_d = OrderedDict() # params for the "d" class2 term - dihedral2class2_mbt = OrderedDict() # params for the "mbt" class2 term - dihedral2class2_mbt_or = OrderedDict() - dihedral2class2_ebt = OrderedDict() # params for the "ebt" class2 term - dihedral2class2_ebt_or = OrderedDict() - #dihedral2sym_ebt = OrderedDict() - dihedral2class2_at = OrderedDict() # params for the "at" class2 term - dihedral2class2_at_or = OrderedDict() - #dihedral2sym_at = OrderedDict() - dihedral2class2_aat = OrderedDict() # params for the "aat" class2 term - dihedral2class2_aat_or = OrderedDict() - #dihedral2sym_aat = OrderedDict() - dihedral2class2_bb13 = OrderedDict() # params for the "bb13" class2 term - dihedral2class2_bb13_or = OrderedDict() - #dihedral2sym_bb13 = OrderedDict() - dihedral2priority = OrderedDict() # What is the priority of this interaction? - dihedral2priority_or = OrderedDict() - dihedral_is_secondary_or = OrderedDict() - dihedral2style = OrderedDict() # What LAMMPS dihedral style (formula) - # is used for a given interaction? - dihedral2style_or = OrderedDict() - dihedral_styles = set([]) # Contains all dihedral styles used. - dihedral2ref = OrderedDict() - dihedral2ver = OrderedDict() - dihedral2ver_or = OrderedDict() - dihedral2ref_or = OrderedDict() - dihedral2ver_mbt = OrderedDict() - dihedral2ver_mbt_or = OrderedDict() - dihedral2ref_mbt = OrderedDict() - dihedral2ref_mbt_or = OrderedDict() - dihedral2ver_ebt = OrderedDict() - dihedral2ver_ebt_or = OrderedDict() - dihedral2ref_ebt = OrderedDict() - dihedral2ref_ebt_or = OrderedDict() - dihedral2ver_at = OrderedDict() - dihedral2ver_at_or = OrderedDict() - dihedral2ref_at = OrderedDict() - dihedral2ref_at_or = OrderedDict() - dihedral2ver_aat = OrderedDict() - dihedral2ver_aat_or = OrderedDict() - dihedral2ref_aat = OrderedDict() - dihedral2ref_aat_or = OrderedDict() - dihedral2ver_bb13 = OrderedDict() - dihedral2ver_bb13_or = OrderedDict() - dihedral2ref_bb13 = OrderedDict() - dihedral2ref_bb13_or = OrderedDict() - - - # http://lammps.sandia.gov/doc/improper_class2.html - improper2params = OrderedDict() # store a tuple with the 4-body improper - # interaction type, and its parameters - # for every type of imporpoer - improper2params_or = OrderedDict() - improper2class2_aa = OrderedDict() # params for the "aa" class2 term - improper2class2_aa_or = OrderedDict() - - improper2cross = defaultdict(dict) - # improper2cross[imp_name][atoms] stores the - # coefficient (K) for the angle-angle ("aa") - # improper interactions between a pair of - # neighboring 3-body angles (in the .FRC file). - # "imp_name" is the name of the improper interaction - # (which is a concatination of the central atom and - # the 3 surrounding leaf atoms (which are sorted)) - # "atoms" indicates, for that K value, the list of - # leaf atoms for that K value as they appear in the - # corresponding line of the .frc file (however the - # and last atom names are swapped if the first - # atom name is lexicographically > the last, to - # eliminate redundancy and ambiguity.) - - improper2sym = defaultdict(set) - # improper2sym[imp_name] indicates which subset of - # leaf atoms (from 0 to 2) are equivalent and can - # tolerate having their order rearranged without - # effecting the energy. Later on this will be used - # to reduce the number of improper interactions that - # will be generated by moltemplate. - - improper2priority = OrderedDict() # What is the priority of this interaction? - improper2priority_or = OrderedDict() - improper_is_secondary_or = OrderedDict() - improper2style = OrderedDict() # What LAMMPS improper style (formula) - # is used for a given interaction? - improper2style_or = OrderedDict() - improper_styles = set([]) # Contains all improper styles used. - improper2ver = OrderedDict() - improper2ver_or = OrderedDict() - improper2ref = OrderedDict() - improper2ref_or = OrderedDict() - improper2ver_aa = OrderedDict() - improper2ver_aa_or = OrderedDict() - improper2ref_aa = OrderedDict() - improper2ref_aa_or = OrderedDict() - - - # Warn users if force field contains terms which cannot yet - # be simulated with LAMMPS (as of 2017-10-13) - display_OOP_OOP_warning = False - display_torsion_torsion_1_warning = False - - - """ - --- these next few lines of code appear to be unnecessary. - --- I'll probably delete this code in a later version - hbond2params = OrderedDict() # lookup hbond parameters and atom types - hbond2donors = OrderedDict() # according to the identifier in the 2nd - hbond2acceptors = OrderedDict() # column of the "#hbond_definition" - hbond2hydrogens = OrderedDict() # section of an .frc file. - """ - - allowed_section_names = set(['#define', - # sections used in all MSI force-fields - '#atom_types', - '#equivalence', - '#auto_equivalence', - '#nonbond(9-6)', - '#nonbond(12-6)', - '#quadratic_bond', - '#quartic_bond', - '#morse_bond', - '#quadratic_angle', - '#quartic_angle', - '#bond-bond', - '#bond-angle', - '#torsion_1', - '#torsion_3', - '#middle_bond-torsion_3', - '#end_bond-torsion_3', - '#angle-torsion_3', - '#angle-angle-torsion_1',#(class2 dihedral) - '#bond-bond_1_3', #(a class2 dihedral term) - '#out_of_plane', - '#wilson_out_of_plane', - '#angle-angle', #(a class2 improper term) - '#out_of_plane-out_of_plane', # UNSUPPORTED - '#torsion-torsion_1', # UNSUPPORTED - '#bond_increments', - '#hbond_definition', # irrelevant? - '#templates', - '#reference', - '#end' - ]) - - icol_type = icol_mass = icol_elem = icol_nbonds = icol_comment = icol_ver = icol_ref = -1 - - section_name = '' - section_is_auto = False - - sys.stderr.write("parsing file pass1: look for atom types and equivalences...") - - for iline in range(0, len(lines)): - line = lines[iline] - sys.stderr.write('line=\"' + line.strip() + '\"\n') - tokens = SplitQuotedString(line.strip(), - quotes='', - comment_char='>') - #sys.stderr.write('tokens = ' + str(tokens) + '\n') - if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': - continue - if line.lstrip(' ').find('#') == 0: - #sys.stderr.write('allowed_section_names = ' + - # str(allowed_section_names) + '\n') - if tokens[0] in allowed_section_names: - section_name = tokens[0] - section_is_auto = tokens[-1].endswith('_auto') - tokens_after_section_name = tokens[1:] - sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') - continue - elif not tokens[0] in ('#version', - '#define'): - raise InputError('Error: Line# '+str(iline) +'\n' - ' Unrecognized section name:\n' - ' \"' + tokens[0] + '\"\n') - elif (len(tokens) == 8) and (section_name == '#equivalence'): - if line.lstrip().find('!') == 0: - continue - lines_equivalences.append(line) - elif (len(tokens) == 12) and (section_name == '#auto_equivalence'): - if line.lstrip().find('!') == 0: - continue - lines_auto_equivalences.append(line) - elif (len(tokens) > 0) and (section_name == '#atom_types'): - # Different FRC files put this information in different - # columns. Column order is stored in the !Ver comment line: - if line.lstrip().find('!Ver') == 0: - tokens = line.strip().split() - for i in range(0, len(tokens)): - if tokens[i].lower() == 'type': - icol_type = i - elif tokens[i].lower() == 'mass': - icol_mass = i - elif tokens[i].lower() == 'element': - icol_elem = i - elif tokens[i].lower() == 'connections': - icol_nbonds = i - elif tokens[i].lower() == 'comment': - icol_comment = i - elif tokens[i].lower() == '!ver': #(version of ff) - icol_ver = i - elif tokens[i].lower() == 'ref': - icol_ref = i - assert(icol_ver == 0) - - if -1 in (icol_type, icol_mass): - raise InputError('Error: Invalid #atom_types section.\n' - ' The meaning of each column cannot be determined.\n' - ' This file needs a valid "!Ver..." comment.\n') - if icol_comment == -1: - icol_comment = max(icol_type, icol_mass, - icol_elem, icol_nbonds) + 1 - - sys.stderr.write('icol_ver = '+str(icol_ver)+'\n') - sys.stderr.write('icol_ref = '+str(icol_ref)+'\n') - sys.stderr.write('icol_mass = '+str(icol_mass)+'\n') - sys.stderr.write('icol_nelem = '+str(icol_elem)+'\n') - sys.stderr.write('icol_nbonds = '+str(icol_nbonds)+'\n') - sys.stderr.write('icol_comment = '+str(icol_comment)+'\n') - continue - - tokens = map(RemoveOuterQuotes, - NSplitQuotedString(line.strip(), - icol_comment+1, - quotes='', - comment_char='>')) - tokens = list(tokens) - - if (len(tokens) > 4): - if ((len(type_subset) == 0) or (tokens[1] in type_subset)): - aname = EncodeAName(tokens[icol_type]) - atom2mass[aname] = str(max(float(tokens[icol_mass]), 1.0e-06)) - # Some atoms in cvff.prm have zero mass. Unfortunately this - # causes LAMMPS to crash, even if these atoms are never used, - # so I give the mass a non-zero value instead. - - if icol_elem != -1: - atom2element[aname] = tokens[icol_elem] - if icol_nbonds != -1: - atom2numbonds[aname] = int(tokens[icol_nbonds]) - atom2descr[aname] = tokens[icol_comment] - atom2ver[aname] = tokens[icol_ver] - atom2ref[aname] = tokens[icol_ref] - - elif len(tokens) > 0: - raise InputError('Error: Invalid atom line: (line#'+str(iline)+')\n' + - '\"'+line.strip()+'\"') - - atom_types = [x for x in atom2mass] - - # Now construct the lookup tables and inverse tables - # we will need to understand the remainder of the file: - if not include_auto_equivalences: - atom2ffid = Equivalences2ffids(lines_equivalences, - atom_types, - atom2equiv_pair, - atom2equiv_bond, - atom2equiv_angle, - atom2equiv_dihedral, - atom2equiv_improper) - else: - atom2ffid = AutoEquivalences2ffids(lines_equivalences, - lines_auto_equivalences, - atom_types, - atom2equiv_pair, - atom2equiv_bond, - atom2equiv_angle, - atom2equiv_dihedral, - atom2equiv_improper, - atom2auto_pair, - atom2auto_bondincr, - atom2auto_bond, - atom2auto_angleend, - atom2auto_anglecenter, - atom2auto_dihedralend, - atom2auto_dihedralcenter, - atom2auto_improperend, - atom2auto_impropercenter) - - for a,e in atom2equiv_pair.items(): - equiv_pair2atom[e].add(a) - for a,e in atom2equiv_bond.items(): - equiv_bond2atom[e].add(a) - for a,e in atom2equiv_angle.items(): - equiv_angle2atom[e].add(a) - for a,e in atom2equiv_dihedral.items(): - equiv_dihedral2atom[e].add(a) - for a,e in atom2equiv_improper.items(): - equiv_improper2atom[e].add(a) - - # the inverse lookup for '*' matches all atom types - for a in atom_types: - #equiv_pair2atom['*'].add(EncodeAName(a)) - equiv_pair2atom['X'].add(EncodeAName(a)) - #equiv_bond2atom['*'].add(EncodeAName(a)) - equiv_bond2atom['X'].add(EncodeAName(a)) - #equiv_angle2atom['*'].add(EncodeAName(a)) - equiv_angle2atom['X'].add(EncodeAName(a)) - #equiv_dihedral2atom['*'].add(EncodeAName(a)) - equiv_dihedral2atom['X'].add(EncodeAName(a)) - #equiv_improper2atom['*'].add(EncodeAName(a)) - equiv_improper2atom['X'].add(EncodeAName(a)) - - for a,e in atom2auto_pair.items(): - auto_pair2atom[e].add(a) - for a,e in atom2auto_bondincr.items(): - auto_bondincr2atom[e].add(a) - for a,e in atom2auto_bond.items(): - auto_bond2atom[e].add(a) - for a,e in atom2auto_angleend.items(): - auto_angleend2atom[e].add(a) - #auto_angle[0][e].add(a) - #auto_angle[2][e].add(a) - for a,e in atom2auto_anglecenter.items(): - auto_anglecenter2atom[e].add(a) - #auto_angle[1][e].add(a) - for a,e in atom2auto_dihedralend.items(): - auto_dihedralend2atom[e].add(a) - #auto_dihedral2atom[0][e].add(a) - #auto_dihedral2atom[3][e].add(a) - for a,e in atom2auto_dihedralcenter.items(): - auto_dihedralcenter2atom[e].add(a) - #auto_dihedral2atom[1][e].add(a) - #auto_dihedral2atom[2][e].add(a) - for a,e in atom2auto_improperend.items(): - auto_improperend2atom[e].add(a) - for a,e in atom2auto_impropercenter.items(): - auto_impropercenter2atom[e].add(a) - - # the inverse lookup for '*' matches all atom types - for a in atom_types: - #auto_pair2atom['*'].add(EncodeAName(a)) - auto_pair2atom['X'].add(EncodeAName(a)) - #auto_bondincr2atom['*'].add(EncodeAName(a)) - auto_bondincr2atom['X'].add(EncodeAName(a)) - #auto_bond2atom['*'].add(EncodeAName(a)) - auto_bond2atom['X'].add(EncodeAName(a)) - #auto_angleend2atom['*'].add(EncodeAName(a)) - auto_angleend2atom['X'].add(EncodeAName(a)) - #auto_anglecenter2atom['*'].add(EncodeAName(a)) - auto_anglecenter2atom['X'].add(EncodeAName(a)) - #auto_dihedralend2atom['*'].add(EncodeAName(a)) - auto_dihedralend2atom['X'].add(EncodeAName(a)) - #auto_dihedralcenter2atom['*'].add(EncodeAName(a)) - auto_dihedralcenter2atom['X'].add(EncodeAName(a)) - #auto_improperend2atom['*'].add(EncodeAName(a)) - auto_improperend2atom['X'].add(EncodeAName(a)) - #auto_impropercenter2atom['*'].add(EncodeAName(a)) - auto_impropercenter2atom['X'].add(EncodeAName(a)) - - - - - - - - - sys.stderr.write("parsing file pass2: look for bonds, bond_increments and nonbonded (pair) interactions...") - - for iline in range(0, len(lines)): - line = lines[iline] - sys.stderr.write('line=\"' + line.strip() + '\"\n') - tokens = SplitQuotedString(line.strip(), - quotes='', - comment_char='>') - #sys.stderr.write('tokens = ' + str(tokens) + '\n') - if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': - continue - if line.lstrip(' ').find('#') == 0: - #sys.stderr.write('allowed_section_names = ' + - # str(allowed_section_names) + '\n') - if (tokens[0] in allowed_section_names): - section_name = tokens[0] - section_is_auto = tokens[-1].endswith('_auto') - tokens_after_section_name = tokens[1:] - sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') - continue - elif (not tokens[0] in ('#version','#define')): - raise InputError('Error: Line# '+str(iline) +'\n' - ' Unrecognized section name:\n' - ' \"' + tokens[0] + '\"\n') - - - elif ((len(tokens) > 4) and (section_name == '#nonbond(12-6)') - and (pair_styles_selected & set(['lj','lj/cut','lj/cut/coul/long', - 'lj/cut/coul/cut','lj/cut/coul/debye', - 'lj/cut/coul/dsf','lj/cut/coul/msm', - '12-6','nonbond(12-6)']))): - - if line.lstrip().find('!') == 0: - continue - atom_name = EncodeAName(tokens[2]) - pair2ver[atom_name] = tokens[0] - pair2ref[atom_name] = tokens[1] - A = float(tokens[3]) - B = float(tokens[4]) - epsilon = B*B/(4*A) - sigma = pow(B/A, 1.0/6) - if sigma == 0.0: - sigma = 1.0 #(non-zero to avoid nan error later) - pair_styles.add('lj/cut/coul/long') - pair_style_args['lj/cut/coul/long'] = pair_cutoff - pair2style[atom_name] = 'lj/cut/coul/long' - pair2params[atom_name] = (str(epsilon)+' '+str(sigma)) - pair_mixing_style = 'geometric tail yes' - #if pair_style_name.find('lj/cut') == 0: - # pair2params[atom_name] = (str(epsilon)+' '+str(sigma)) - # pair_mixing_style = 'geometric tail yes' - - - elif ((len(tokens) > 4) and (section_name == '#nonbond(9-6)') - and (pair_styles_selected & - set(['class2', '9-6', 'nonbond(9-6)', - 'lj/class2/coul/long']))): - if line.lstrip().find('!') == 0: - continue - atom_name = EncodeAName(tokens[2]) - pair2ver[atom_name] = tokens[0] - pair2ref[atom_name] = tokens[1] - sigma = tokens[3] - epsilon = tokens[4] - pair_styles.add('lj/class2/coul/long') - pair_style_args['lj/class2/coul/long'] = pair_cutoff - pair2style[atom_name] = 'lj/class2/coul/long' - pair2params[atom_name] = (epsilon+' '+sigma) - pair_mixing_style = 'sixthpower tail yes' - #if pair_style_name.find('lj/class2') == 0: - # pair2params[atom_name] = (epsilon+' '+sigma) - # pair_mixing_style = 'sixthpower tail yes' - - - elif (len(tokens) == 6) and (section_name == '#bond_increments'): - if line.lstrip().find('!') == 0: - continue - aorig = [a for a in map(EncodeAName, tokens[2:4])] - delta_q = tokens[4:6] - atom_names = [a for a in aorig] - # swap the order of the atoms? - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - delta_q.reverse() - atom_names.reverse() - bond_name = EncodeInteractionName(atom_names, section_is_auto) - charge_pair_ver[bond_name] = tokens[0] - charge_pair_ref[bond_name] = tokens[1] - charge_pair_priority[bond_name] = \ - (section_is_auto, - DetermineNumericPriority(section_is_auto, - tokens[2:4], - float(charge_pair_ver[bond_name]))) - bond2chargepair[bond_name] = (delta_q[0] + ' ' + delta_q[1]) - - - elif ((len(tokens) > 5) and (section_name == '#quadratic_bond') - and (bond_styles_selected & set(['harmonic','quadratic','quadratic_bond']))): - if line.lstrip().find('!') == 0: - continue - bond_styles.add('harmonic') - atom_names = SortByEnds(map(EncodeAName, tokens[2:4])) - bond_name = EncodeInteractionName(atom_names, section_is_auto) - bond2ver[bond_name] = tokens[0] - bond2ref[bond_name] = tokens[1] - bond2priority[bond_name] = \ - (section_is_auto, - DetermineNumericPriority(section_is_auto, - tokens[2:4], - float(bond2ver[bond_name]))) - r0 = tokens[4] - k = tokens[5] - if not section_is_auto: - bond2r0[bond_name] = r0 - sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') - else: - bond2r0_auto[(atom_names[0], atom_names[1])] = r0 - sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') - bond2style[bond_name] = 'harmonic' - bond2params[bond_name] = (k+' '+r0) - - - elif ((len(tokens) > 6) and (section_name == '#morse_bond') - and (bond_styles_selected & set(['morse','morse_bond']))): - if line.lstrip().find('!') == 0: - continue - bond_styles.add('morse') - atom_names = SortByEnds(map(EncodeAName, tokens[2:4])) - bond_name = EncodeInteractionName(atom_names, section_is_auto) - bond2ver[bond_name] = tokens[0] - bond2ref[bond_name] = tokens[1] - bond2priority[bond_name] = \ - (section_is_auto, - DetermineNumericPriority(section_is_auto, - tokens[2:4], - float(bond2ver[bond_name]))) - r0 = tokens[4] - D = tokens[5] - alpha = tokens[6] - sys.stderr.write('DEBUG: morse: atom_names = '+str(atom_names)+'\n') - if not section_is_auto: - bond2r0[bond_name] = r0 - sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') - else: - bond2r0_auto[(atom_names[0], atom_names[1])] = r0 - sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') - bond2style[bond_name] = 'morse' - bond2params[bond_name] = (D+' '+alpha+' '+r0) - - - - elif ((len(tokens) > 7) and (section_name == '#quartic_bond') - and (bond_styles_selected & set(['class2','quartic','quartic_bond']))): - if line.lstrip().find('!') == 0: - continue - bond_styles.add('class2') - atom_names = SortByEnds(map(EncodeAName, tokens[2:4])) - bond_name = EncodeInteractionName(atom_names, section_is_auto) - bond2ver[bond_name] = tokens[0] - bond2ref[bond_name] = tokens[1] - bond2priority[bond_name] = \ - (section_is_auto, - DetermineNumericPriority(section_is_auto, - tokens[2:4], - float(bond2ver[bond_name]))) - r0 = tokens[4] - if not section_is_auto: - bond2r0[bond_name] = r0 - sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') - else: - bond2r0_auto[(atom_names[0], atom_names[1])] = r0 - sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') - K2 = tokens[5] - K3 = tokens[6] - K4 = tokens[7] - bond2style[bond_name] = 'class2' - bond2params[bond_name] = (r0+' '+K2+' '+K3+' '+K4) - - - - - - sys.stderr.write("parsing file pass3: look for (3-body) angle interactions...") - - for iline in range(0, len(lines)): - line = lines[iline] - sys.stderr.write('line=\"' + line.strip() + '\"\n') - tokens = SplitQuotedString(line.strip(), - quotes='', - comment_char='>') - #sys.stderr.write('tokens = ' + str(tokens) + '\n') - if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': - continue - if line.lstrip(' ').find('#') == 0: - #sys.stderr.write('allowed_section_names = ' + - # str(allowed_section_names) + '\n') - if (tokens[0] in allowed_section_names): - section_name = tokens[0] - section_is_auto = tokens[-1].endswith('_auto') - tokens_after_section_name = tokens[1:] - sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') - continue - elif (not tokens[0] in ('#version','#define')): - raise InputError('Error: Line# '+str(iline) +'\n' - ' Unrecognized section name:\n' - ' \"' + tokens[0] + '\"\n') - - - - - - - - elif (len(tokens) > 6) and (section_name == '#quadratic_angle'): - if line.lstrip().find('!') == 0: - continue - atom_names = SortByEnds(map(EncodeAName, tokens[2:5])) - angle_name = EncodeInteractionName(atom_names, section_is_auto) - - angle2ver[angle_name] = tokens[0] - angle2ref[angle_name] = tokens[1] - angle2priority_or[angle_name] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:5], - float(angle2ver[angle_name])) - angle_is_secondary_or[angle_name] = False - angle2priority[angle_name] = \ - (section_is_auto, - angle_is_secondary_or[angle_name], - angle2priority_or[angle_name]) - theta0 = tokens[5] - k = tokens[6] - if not section_is_auto: - angle2theta0_or[angle_name] = theta0 - sys.stderr.write('angle2theta0_or['+angle_name+'] = ' + str(theta0) + '\n') - else: - angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0 - sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n') - if (angle_styles_selected & set(['harmonic', - 'quadratic', - 'quadratic_angle'])): - angle_styles.add('harmonic') - angle2style[angle_name] = 'harmonic' - angle2params[angle_name] = (k+' '+theta0) - elif (angle_styles_selected & set(['class2', - 'quartic', - 'quartic_angle'])): - # Then this is a special case of the class2 angle where - # the (theta-theta0)^3 and (theta-theta0)^4 terms = 0 - angle_styles.add('class2') - angle2style_or[angle_name] = 'class2' - angle2params_or[angle_name] = (theta0+' '+k+' 0 0') - - - - elif ((len(tokens) > 8) and (section_name == '#quartic_angle') - and (angle_styles_selected & set(['class2','quartic','quartic_angle']))): - if line.lstrip().find('!') == 0: - continue - angle_styles.add('class2') - atom_names = SortByEnds(map(EncodeAName, tokens[2:5])) - ang_name_orig = EncodeInteractionName(atom_names, section_is_auto) - version = tokens[0] - reference = tokens[1] - angle2ver_or[ang_name_orig] = version - angle2ref_or[ang_name_orig] = reference - angle2priority_or[ang_name_orig] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:5], - float(angle2ver_or[ang_name_orig])) - angle_is_secondary_or[ang_name_orig] = False - #angle2priority[ang_name_orig] = \ - # (section_is_auto, - # angle_is_secondary_or[ang_name_orig], - # angle2priority_or[ang_name_orig]) - theta0 = tokens[5] - if not section_is_auto: - angle2theta0_or[ang_name_orig] = theta0 - sys.stderr.write('angle2theta0_or['+ang_name_orig+'] = ' + str(theta0) + '\n') - else: - angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0 - sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n') - K2 = tokens[6] - K3 = tokens[7] - K4 = tokens[8] - angle2style_or[ang_name_orig] = 'class2' - angle2params_or[ang_name_orig] = [theta0, K2, K3, K4] - if not ang_name_orig in angle2class2_bb_or: - angle2class2_bb_or[ang_name_orig] = '0.0' # default value - angle2ver_bb_or[ang_name_orig] = version # default value - angle2ref_bb_or[ang_name_orig] = reference # default value - if not ang_name_orig in angle2class2_ba_or: - angle2class2_ba_or[ang_name_orig] = ['0.0', '0.0'] # default value - angle2ver_ba_or[ang_name_orig] = version # default value - angle2ref_ba_or[ang_name_orig] = reference # default value - - elif ((len(tokens) > 5) and - (section_name in ('#bond-bond', '#bond-angle')) and - (angle_styles_selected & - set(['class2', 'quartic', 'quartic_angle']))): - if line.lstrip().find('!') == 0: - continue - version = tokens[0] - reference = tokens[1] - if line.lstrip().find('!') == 0: - continue - aorig = [a for a in map(EncodeAName, tokens[2:5])] - atom_names = SortByEnds(aorig) - ang_name_orig = EncodeInteractionName(atom_names, section_is_auto) - K = ['', ''] - K[0] = tokens[5] - K[1] = K[0] - if len(tokens) > 6: - K[1] = tokens[6] - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - K.reverse() - if (section_name == '#bond-bond'): - angle2class2_bb_or[ang_name_orig] = K[0] - angle2ver_bb_or[ang_name_orig] = version - angle2ref_bb_or[ang_name_orig] = reference - elif (section_name == '#bond-angle'): - angle2class2_ba_or[ang_name_orig] = [k for k in K] - angle2ver_ba_or[ang_name_orig] = version - angle2ref_ba_or[ang_name_orig] = reference - if not ang_name_orig in angle2params_or: - angle_is_secondary_or[ang_name_orig] = True #only cross terms have been defined so far - angle2params_or[ang_name_orig] = ['0.0', '0.0', '0.0', '0.0'] # default value - angle2ver_or[ang_name_orig] = version - angle2ref_or[ang_name_orig] = reference - angle2priority_or[ang_name_orig] = 0.0 - - - - - - - - - - sys.stderr.write("parsing file pass4: look for dihedrals(torsions) and impropers(out_of_plane)...") - - for iline in range(0, len(lines)): - line = lines[iline] - sys.stderr.write('line=\"' + line.strip() + '\"\n') - tokens = SplitQuotedString(line.strip(), - quotes='', - comment_char='>') - #sys.stderr.write('tokens = ' + str(tokens) + '\n') - if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': - continue - - - if line.lstrip(' ').find('#') == 0: - #sys.stderr.write('allowed_section_names = ' + - # str(allowed_section_names) + '\n') - if (tokens[0] in allowed_section_names): - section_name = tokens[0] - section_is_auto = tokens[-1].endswith('_auto') - tokens_after_section_name = tokens[1:] - sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') - continue - elif (not tokens[0] in ('#version','#define')): - raise InputError('Error: Line# '+str(iline) +'\n' - ' Unrecognized section name:\n' - ' \"' + tokens[0] + '\"\n') - - - - - elif (len(tokens) > 8) and (section_name == '#torsion_1'): - if line.lstrip().find('!') == 0: - continue - atom_names = SortByEnds(map(EncodeAName, tokens[2:6])) - dihedral_name = EncodeInteractionName(atom_names, section_is_auto) - dihedral2ver[dihedral_name] = tokens[0] - dihedral2ref[dihedral_name] = tokens[1] - dihedral2priority_or[dihedral_name] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:6], - float(dihedral2ver[dihedral_name])) - dihedral_is_secondary_or[dihedral_name] = False - dihedral2priority[dihedral_name] = \ - (section_is_auto, - dihedral_is_secondary_or[dihedral_name], - dihedral2priority_or[dihedral_name]) - K = tokens[6] - n = tokens[7] - d = tokens[8] - - w = '0.0' #ignore: this is only used by the CHARMM force field - - if (dihedral_styles_selected & set(['charmm','torsion_1'])): - dihedral_styles.add('charmm') - dihedral2style[dihedral_name] = 'charmm' - #dihedral2params_or[dihedral_name] = [K,n,d,w] - dihedral2params[dihedral_name] = (K+' '+n+' '+d+' '+w) - elif (dihedral_styles_selected & set(['class2','torsion_3'])): - # Then this is a special case of the class2 angle - # lacking the higher terms in the Fourier series - dihedral_styles.add('class2') - dihedral2style[dihedral_name] = 'class2' - dihedral2params_or[dihedral_name] = [K,d,0,0,0,0] - - - - - elif ((len(tokens) > 7) and (section_name == '#torsion_3') - and (dihedral_styles_selected & set(['class2','torsion_3']))): - if line.lstrip().find('!') == 0: - continue - dihedral_styles.add('class2') - atom_names = SortByEnds(map(EncodeAName, tokens[2:6])) - dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) - version = tokens[0] - reference = tokens[1] - dihedral2priority_or[dih_name_orig] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:6], - float(version)) - dihedral_is_secondary_or[dih_name_orig] = False - #dihedral2priority[dih_name_orig] = \ - # (section_is_auto, - # dihedral_is_secondary_or[dih_name_orig], - # dihedral2priority_or[dih_name_orig]) - V1 = tokens[6] - phi0_1 = tokens[7] - V2 = phi0_2 = V3 = phi0_3 = '0.0' - if len(tokens) > 9: - V2 = tokens[8] - phi0_2 = tokens[9] - if len(tokens) > 11: - V3 = tokens[10] - phi0_3 = tokens[11] - dihedral2style_or[dih_name_orig] = 'class2' - dihedral2ver_or[dih_name_orig] = version - dihedral2ref_or[dih_name_orig] = reference - dihedral2params_or[dih_name_orig] = [V1, phi0_1, V2, phi0_2, V3, phi0_3] - # default values for cross terms: - if not dih_name_orig in dihedral2class2_mbt_or: - dihedral2class2_mbt_or[dih_name_orig] = ['0.0','0.0','0.0'] # default value - dihedral2ver_mbt_or[dih_name_orig] = version - dihedral2ref_mbt_or[dih_name_orig] = reference - if not dih_name_orig in dihedral2class2_ebt_or: - dihedral2class2_ebt_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value - dihedral2ver_ebt_or[dih_name_orig] = version - dihedral2ref_ebt_or[dih_name_orig] = reference - if not dih_name_orig in dihedral2class2_bb13_or: - dihedral2class2_bb13_or[dih_name_orig] = '0.0' # default value - dihedral2ver_bb13_or[dih_name_orig] = version - dihedral2ref_bb13_or[dih_name_orig] = reference - if not dih_name_orig in dihedral2class2_at_or: - dihedral2class2_at_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value - dihedral2ver_at_or[dih_name_orig] = version - dihedral2ref_at_or[dih_name_orig] = reference - if not dih_name_orig in dihedral2class2_aat_or: - dihedral2class2_aat_or[dih_name_orig] = '0.0' # default value - dihedral2ver_aat_or[dih_name_orig] = version - dihedral2ref_aat_or[dih_name_orig] = reference - - - - - - elif ((len(tokens) > 6) and (section_name == '#middle_bond-torsion_3') - and (dihedral_styles_selected & set(['class2','torsion_3']))): - if line.lstrip().find('!') == 0: - continue - dihedral_styles.add('class2') - version = tokens[0] - reference = tokens[1] - if line.lstrip().find('!') == 0: - continue - aorig = [a for a in map(EncodeAName, tokens[2:6])] - atom_names = SortByEnds(aorig) - - Fmbt = [tokens[6], '0.0', '0.0'] - if len(tokens) > 7: - Fmbt[1] = tokens[7] - if len(tokens) > 8: - Fmbt[2] = tokens[8] - - dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) - - #sys.stderr.write('DEBUG: (a2,a3) = '+str((a2,a3))+', ' - # ' (b1,b2) = '+str(batoms)+'\n') - dihedral2style[dih_name_orig] = 'class2' - dihedral2class2_mbt_or[dih_name_orig] = [F for F in Fmbt] - dihedral2ver_mbt_or[dih_name_orig] = version - dihedral2ref_mbt_or[dih_name_orig] = reference - if not dih_name_orig in dihedral2params_or: - dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far - dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] - dihedral2ver_or[dih_name_orig] = version - dihedral2ref_or[dih_name_orig] = reference - dihedral2priority_or[dih_name_orig] = 0.0 - - - - - elif ((len(tokens) > 6) and - (section_name in ('#end_bond-torsion_3', - '#bond-bond_1_3')) and - (dihedral_styles_selected & - set(['class2', 'torsion_3']))): - if line.lstrip().find('!') == 0: - continue - dihedral_styles.add('class2') - version = tokens[0] - reference = tokens[1] - if line.lstrip().find('!') == 0: - continue - aorig = [a for a in map(EncodeAName, tokens[2:6])] - atom_names = SortByEnds(aorig) - - dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) - - dihedral2style[dih_name_orig] = 'class2' - if section_name == '#end_bond-torsion_3': - Febt = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] - Febt[0][0] = tokens[6] - if len(tokens) > 7: - Febt[0][1] = tokens[7] - if len(tokens) > 8: - Febt[0][2] = tokens[8] - Febt[1][0] = Febt[0][0] - Febt[1][1] = Febt[0][1] - Febt[1][2] = Febt[0][2] - if len(tokens) > 9: - Febt[1][0] = tokens[9] - if len(tokens) > 10: - Febt[1][1] = tokens[10] - if len(tokens) > 11: - Febt[1][2] = tokens[11] - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - Febt.reverse() - dihedral2class2_ebt_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Febt] #deep copy of Febt[][] - dihedral2ver_ebt_or[dih_name_orig] = version - dihedral2ref_ebt_or[dih_name_orig] = reference - - elif section_name == '#bond-bond_1_3': - Kbb13 = tokens[6] - #dihedral2ver_bb13[dih_name_orig] = version - dihedral2class2_bb13_or[dih_name_orig] = Kbb13 - dihedral2ver_bb13_or[dih_name_orig] = version - dihedral2ref_bb13_or[dih_name_orig] = reference - else: - assert(False) - if not dih_name_orig in dihedral2params_or: - dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far - dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] - dihedral2ver_or[dih_name_orig] = version - dihedral2ref_or[dih_name_orig] = reference - dihedral2priority_or[dih_name_orig] = 0.0 - - - - - - - - - - - elif ((len(tokens) > 6) and - (section_name in ('#angle-torsion_3', - '#angle-angle-torsion_1')) and - (dihedral_styles_selected & - set(['class2', 'torsion_3']))): - if line.lstrip().find('!') == 0: - continue - dihedral_styles.add('class2') - version = tokens[0] - reference = tokens[1] - if line.lstrip().find('!') == 0: - continue - aorig = [a for a in map(EncodeAName, tokens[2:6])] - atom_names = SortByEnds(aorig) - - dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) - - dihedral2style[dih_name_orig] = 'class2' - - if section_name == '#angle-torsion_3': - Fat = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] - Fat[0][0] = tokens[6] - if len(tokens) > 7: - Fat[0][1] = tokens[7] - if len(tokens) > 8: - Fat[0][2] = tokens[8] - Fat[1][0] = Fat[0][0] - Fat[1][1] = Fat[0][1] - Fat[1][2] = Fat[0][2] - if len(tokens) > 9: - Fat[1][0] = tokens[9] - if len(tokens) > 10: - Fat[1][1] = tokens[10] - if len(tokens) > 11: - Fat[1][2] = tokens[11] - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - Fat.reverse() - Fat[0].reverse() - Fat[1].reverse() - dihedral2class2_at_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Fat] #deep copy of Fat - dihedral2ver_at_or[dih_name_orig] = version - dihedral2ref_at_or[dih_name_orig] = reference - elif section_name == '#angle-angle-torsion_1': - Kaat = tokens[6] - dihedral2class2_aat_or[dih_name_orig] = Kaat - dihedral2ver_aat_or[dih_name_orig] = version - dihedral2ref_aat_or[dih_name_orig] = reference - else: - assert(False) - - if not dih_name_orig in dihedral2params_or: - dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far - dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] # default value - dihedral2ver_or[dih_name_orig] = version - dihedral2ref_or[dih_name_orig] = reference - dihedral2priority_or[dih_name_orig] = 0.0 - - - - - - - - - - - elif ((len(tokens) > 8) and (section_name == '#out_of_plane') - and (improper_styles_selected & set(['cvff','out_of_plane']))): - if line.lstrip().find('!') == 0: - continue - improper_styles.add('cvff') - aorig = [a for a in map(EncodeAName, tokens[2:6])] - atom_names,_ignore = OOPImproperNameSort(tokens[2:6]) - improper_name = EncodeInteractionName(atom_names, section_is_auto) - imsym = improper_symmetry_subgraph[improper_name] = 'cenJflipIL' - subgraph2impname['cenJflipIL'].add(improper_name) CONTINUEHERE - improper2ver[imsym][improper_name] = tokens[0] - improper2ref[imsym][improper_name] = tokens[1] - improper2priority_or[imsym][improper_name] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:6], - float(improper2ver[imsym][improper_name])) - improper_is_secondary_or[imsym][imp_name_orig] = False - improper2priority[imsym][improper_name] = \ - (section_is_auto, - improper_is_secondary_or[imsym][imp_name_orig], - improper2priority_or[imsym][improper_name]) - K = tokens[6] - n = tokens[7] - chi0 = tokens[8] - improper2style[imsym][improper_name] = 'cvff' - improper2params[imsym][improper_name] = (Kchi+' '+n+' '+chi0) - #if improper_style_name == 'cvff': - # improper2params[improper_name] = (Kchi+' '+n+' '+chi0) - # improper_symmetry_subgraph[improper_name] = 'cenJswapIL' - - - elif ((len(tokens) > 7) and (section_name == '#wilson_out_of_plane') - and (improper_styles_selected and set(['class2','wilson_out_of_plane']))): - if line.lstrip().find('!') == 0: - continue - improper_styles.add('class2') - sys.stderr.write('tokens = ' + str(tokens) + '\n') - - version = tokens[0] - reference = tokens[1] - aorig = [a for a in map(EncodeAName, tokens[2:6])] - - # To avoid redundancy, it is necessary to order the atoms - # in the interaction so that two equivalent ways of ordering - # the atoms in an improper interaction do not get misinterpreted - # as two different types of improper interactions. So we sort - # the 3 "leaf" atoms surrounding the central "hub" by name. - - atom_names, permutation = Class2ImproperNameSort(tokens[2:6]) - - # This will effect the formula for the energy. - # (specifically the "chi0" parameter) - # When we lookup the various cross-term interactions for that - # same improper interaction, we will be sure to sort them - # in the same way to make sure those interactions are - # associated with the same improper interaction. - - imp_name_orig = EncodeInteractionName(atom_names, section_is_auto) - #improper_symmetry_subgraph_or[improper_name] = 'dihedrals_nosym' (<--no) - imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL' - improper2ver_or[imsym][imp_name_orig] = version - improper2ref_or[imsym][imp_name_orig] = reference - improper2priority_or[imsym][imp_name_orig] = \ - DetermineNumericPriority(section_is_auto, - tokens[2:6], - float(improper2ver_or[imp_name_orig])) - improper_is_secondary_or[imsym][imp_name_orig] = False - #improper2priority[imp_name_orig] = \ - # (section_is_auto, - # improper_is_secondary_or[imp_name_orig], - # improper2priority_or[imp_name_orig]) - K = tokens[6] - chi0 = tokens[7] - - if Parity(permutation) != 0: - # Each time the order of a pair of atoms is swapped in - # the interaction, all 3 of the "X" (chi) angles change sign - # The formula for the ordinary term in the improper - # interaction is Ei = K*((Xijkl + Xkjli + Xljik)/3 - chi0)^2 - # This formula is invariant if we change the sign of all - # Xijkl, Xkjli, Xljik, chi0 - # Hence, we can account for a change in atom order by - # changing the sign of the "chi0" parameter. - # We calculate the "Parity" of the permutation (ie whether - # the permutation has an even or odd number of swaps) - # and multiply chi0 by -1 for each swap. - # It's not clear if this is necessary since in practice - # the "chi0" parameter is usually zero. - - chi0 = str(-1.0*float(chi0)) # same as ('-' + chi0) - - improper2style_or[imsym][imp_name_orig] = 'class2' - improper2params_or[imsym][imp_name_orig] = [K, chi0] - #improper2params[imp_name_orig] = K + ' ' + chi0 - # default values for cross terms: - if not imp_name_orig in improper2class2_aa_or: - improper2class2_aa_or[imsym][imp_name_orig] = '0.0' #(default) - improper2ver_aa_or[imsym][imp_name_orig] = version - improper2ref_aa_or[imsym][imp_name_orig] = reference - # Initially, set all of the angle-angle cross terms to zero - # Start with the first cross term between aorig[0],aorig[1],aorig[2] & aorig[2],aorig[1],aorig[3] - improper2cross[imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0' - # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1]) - improper2cross[imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0' - improper2cross[imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0' - - elif ((len(tokens) > 6) and (section_name == '#angle-angle') - and (improper_styles_selected and set(['class2','wilson_out_of_plane']))): - if line.lstrip().find('!') == 0: - continue - improper_styles.add('class2') - version = tokens[0] - reference = tokens[1] - aorig = [a for a in map(EncodeAName, tokens[2:6])] - atom_names, permutation = Class2ImproperNameSort(tokens[2:6]) - imp_name_orig = EncodeInteractionName(atom_names, section_is_auto) - imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL' - improper2ver_aa_or[imsym][imp_name_orig] = version - improper2ref_aa_or[imsym][imp_name_orig] = reference - K = tokens[6] - improper2style_or[imsym][imp_name_orig] = 'class2' - if not imp_name_orig in improper2params_or: - improper_is_secondary_or[imsym][imp_name_orig] = True #only cross terms have been defined so far - improper2params_or[imsym][imp_name_orig] = ['0.0', '0.0'] - improper2ver_or[imsym][imp_name_orig] = version - improper2ref_or[imsym][imp_name_orig] = reference - improper2priority_or[imsym][imp_name_orig] = 0.0 - if not imp_name_orig in improper2cross: - # then initialize all of the cross terms to zero - improper2cross[imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0' - # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1]) - improper2cross[imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0' - improper2cross[imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0' - #improper2class2_aa_or[imp_name_orig] = K (not needed) - improper2cross[imp_name_orig][ImCrossTermID(aorig)] = K - - elif (len(tokens) > 0) and (section_name == '#out_of_plane-out_of_plane'): - if line.lstrip().find('!') == 0: - continue - display_OOP_OOP_warning = True - - elif (len(tokens) > 0) and (section_name == '#torsion-torsion_1'): - if line.lstrip().find('!') == 0: - continue - display_torsion_torsion_1_warning = True - - elif section_name == '#templates': - #if line.lstrip().find('!') == 0: - # continue - lines_templates.append(line) - - elif section_name == '#reference': - if line.lstrip().find('!') == 0: - continue - if len(tokens_after_section_name) > 0: - ref_number = int(tokens_after_section_name[0]) - if len(line.strip()) > 0: - lines_references[ref_number].append(line) - - - - """ - --- these next few lines of code appear to be unnecessary. - --- I'll probably delete this code in a later version - elif (len(tokens) > 3) and (section_name == '#hbond_definition'): - hbondID = tokens[1] - if tokens[2] == 'distance': - hbond2distance[hbondID] = tokens[3] - if tokens[2] == 'angle': - hbond2angle[hbondID] = tokens[3] - if tokens[2] == 'donors': - hbond2donors[hbondID] = map(EncodeAName, tokens[2:]) - if tokens[2] == 'acceptors': - hbond2acceptors[hbondID] = map(EncodeAname(),tokens[2:]) - """ - - - if display_OOP_OOP_warning: - lines_warnings.append('###########################################################\n' - '# WARNING\n' - '# ALL \"out-of-plane_out-of_plane\" INTERACTIONS ARE IGNORED.\n' - '# CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n' - '# \"out-of-plane_out-of_plane\" interactions are not yet supported in LAMMPS\n' - '# (...as of 2017-10-13) There is no way that moltemplate can produce\n' - '# LAMMPS compatible parameter files for these interactions.\n' - '###########################################################\n') - - if display_torsion_torsion_1_warning: - lines_warnings.append('###########################################################\n' - '# WARNING\n' - '# ALL \"torsion_torsion_1\" INTERACTIONS ARE IGNORED.\n' - '# CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n' - '# \"torsion_torsion_1\" interactions are not yet supported in LAMMPS\n' - '# (...as of 2017-10-13) There is no way that moltemplate can produce\n' - '# LAMMPS compatible parameter files for these interactions.\n' - '###########################################################\n') - - - sys.stderr.write(' done.\n' - 'building lookup tables...') - - - - - - - - """ - --- these next few lines of code appear to be unnecessary. - --- I'll probably delete them eventually - if len(hbond2params) > 0: - sys.stdout.write('\n\n write_once("In Settings") {\n') - if hbond_style == 'hbond/dreiding/lj': - for hbondID, angle in hbond2angle: - hbond2params[hbondID] = hbond2distance[hbondID]+' '+hbond2angle[hbondID] ##<--this is not correct - for hbondID, params in hbond2params: - for donor in hbond2donors[hbondID]: - for acceptor in hbond2acceptors[hbondID]: - for hydrogen in hbond2hydrogens[hbondID]: - sys.stdout.write('pair_coeff @atom:'+donor+' @atom:'+acceptor+' '+hbond_style+' @atom:'+hydrogen+' i '+params+'\n') - sys.stdout.write(' } # (DREIDING style H-bond parameters)\n\n\n') - """ - - - - - - - sys.stderr.write(" done.\n") - sys.stderr.write("Trying all combinations of atom types...") - - - - - - - - ##################### POST-PROCESSING ######################## - - - - - - for ang_name_orig in angle2params_or: - - is_auto = (ang_name_orig.find('auto_') == 0) - - atom_names = ExtractANames(ang_name_orig) - - num_angles = 0 - - atom_combos = [set([]), set([]), set([])] - - # We must consider every possible combination of atom types - # which satisfy BOTH angle_equivalences and bond_equivalences. - # ...AND we must consider BOTH regular AND auto equivalences. - # For each combination generate a separate @angle interaction. - # (I fear this will make the resulting .LT file large.) - - # Use different auto equivalence lookup tables for different - # atoms in the interaction. (ie the "center" and "end" atoms) - auto_angle2atom = [auto_angleend2atom, - auto_anglecenter2atom, - auto_angleend2atom] - - for i in range(0, 3): - angle_atom_name = atom_names[i] - sys.stderr.write('DEBUG: angle_atom_name = '+angle_atom_name+'\n') - if not is_auto: - assert(angle_atom_name[-1] != '_') - # assume regular equivalences when looking up atom types - sys.stderr.write('DEBUG: equiv_angle2atom['+angle_atom_name+'] = '+ - str(equiv_angle2atom[angle_atom_name])+'\n') - for a in equiv_angle2atom[angle_atom_name]: - atom_combos[i].add(a) - else: - #assert((angle_atom_name[-1] == '_') or (angle_atom_name[0] == '*')) (<--some exceptions. don't assert this) - - # assume "auto" equivalences when looking up atom types - sys.stderr.write('DEBUG: auto_angle2atom['+str(i)+']['+angle_atom_name+'] = \n' - ' '+str(equiv_angle2atom[i][angle_atom_name])+'\n') - for a in auto_angle2atom[i][angle_atom_name]: - atom_combos[i].add(a) - - found_at_least_one = False - #for a1 in atom_combos[0]: - for a1 in sorted(list(atom_combos[0])): - #for a2 in atom_combos[1]: - for a2 in sorted(list(atom_combos[1])): - #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n') - bond_data1 = LookupBondLength(a1, a2, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto) - if bond_data1 == None: # Save time by continuing only if a - continue # bond was defined between a1 and a2 - - #for a3 in atom_combos[2]: - for a3 in sorted(list(atom_combos[2])): - bond_data2 = LookupBondLength(a2, a3, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto) - if bond_data2 == None: - continue - - #bond lengths: - r0s = [0.0, 0.0] - #equivalent atom names used to lookup the bonds: - batoms = [['', ''], ['', '']] - #were "auto" equivalences needed to lookup the bond length? - b_is_auto = [False, False] - r0s[0], batoms[0], b_is_auto[0] = bond_data1 - r0s[1], batoms[1], b_is_auto[1] = bond_data2 - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - batoms.reverse() - batoms[0].reverse() - batoms[1].reverse() - b_is_auto.reverse() - ang_name_full = (ang_name_orig + ',' + - EncodeInteractionName(batoms[0], b_is_auto[0]) + ',' + - EncodeInteractionName(batoms[1], b_is_auto[1])) - - - #sys.stderr.write('DEBUG: (a1,a2,a3) = '+str((a1,a2,a3))+', ' - # ' (b11,b12,b21,b22) = '+str(batoms)+'\n') - angle2ref_or[ang_name_full] = reference - angle2style_or[ang_name_full] = 'class2' - theta0_K_params = angle2params_or[ang_name_orig] - angle2params[ang_name_full] = ' '.join(theta0_K_params) - if ang_name_orig in angle2class2_bb_or: - Kbb = angle2class2_bb_or[ang_name_orig] - assert(ang_name_orig in angle2ver_bb_or) - assert(ang_name_orig in angle2ref_bb_or) - else: #(use default values) - Kbb = '0.0' - angle2class2_bb_or[ang_name_orig] = Kbb - angle2ver_bb_or[ang_name_orig] = angle2ver_or[ang_name_orig] - angle2ref_bb_or[ang_name_orig] = angle2ref_or[ang_name_orig] - angle2class2_bb[ang_name_full] = (Kbb+' '+r0s[0]+' '+r0s[1]) - angle2priority_bb = \ - DetermineNumericPriority(is_auto, - batoms[0] + batoms[1], - float(angle2ver_bb_or[ang_name_orig])) - angle2ver_bb[ang_name_full] = angle2ver_bb_or[ang_name_orig] - angle2ref_bb[ang_name_full] = angle2ref_bb_or[ang_name_orig] - - if ang_name_orig in angle2class2_ba_or: - Kba = angle2class2_ba_or[ang_name_orig] - assert(ang_name_orig in angle2ver_ba_or) - assert(ang_name_orig in angle2ref_ba_or) - else: #(use default values) - Kba = ['0.0', '0.0'] - angle2class2_ba_or[ang_name_orig] = Kba - angle2ver_ba_or[ang_name_orig] = angle2ver_or[ang_name_orig] - angle2ref_ba_or[ang_name_orig] = angle2ref_or[ang_name_orig] - angle2class2_ba[ang_name_full] = (Kba[0]+' '+Kba[1]+' '+r0s[0]+' '+r0s[1]) - angle2sym_ba = (Kba[0] == Kba[1]) - angle2priority_ba = \ - DetermineNumericPriority(is_auto, - batoms[0] + batoms[1], - angle2ver_ba_or[ang_name_orig]) - angle2ver_ba[ang_name_full] = angle2ver_ba_or[ang_name_orig] - angle2ref_ba[ang_name_full] = angle2ref_ba_or[ang_name_orig] - - version = max((angle2ver_or[ang_name_orig], - angle2ver_bb_or[ang_name_orig], - angle2ver_ba_or[ang_name_orig])) - angle2ver[ang_name_full] = version - angle2ref[ang_name_full] = angle2ref_or[ang_name_orig] - angle2style[ang_name_full] = 'class2' - angle2priority[ang_name_full] = \ - (is_auto, - angle_is_secondary_or[ang_name_orig], - angle2priority_or[ang_name_orig], - angle2priority_bb, - angle2priority_ba) - - if num_angles < len(angle2params): - sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n') - sys.stderr.write('DEBUG: len(angle2class2_bb) = '+str(len(angle2class2_bb))+'\n') - sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n') - #sys.stderr.write('DEBUG: len(angle2class2_ba) = '+str(len(angle2class2_ba))+'\n') - num_angles = len(angle2params) - - if ((not angle2sym_ba) - and - (atom_names[0] == atom_names[2])): - raise InputError('Error: Unsupported angle interaction: \"@angle:'+str(ang_name_orig)+'\"\n' - ' This interaction has symmetric atom names:\n' - ', '.join(atom_names)+'\n' - ' and yet it lacks symmetry in the corresponding force field parameters.\n' - ' (If this is not a mistake in the .frc file, then explain\n' - ' why to andrew so he can fix this.)\n') - - - found_at_least_one = True - - - if not found_at_least_one: - lines_warnings.append('# WARNING: Undefined bond length (r0) in angle: ' + - ' '.join(atom_names)+'\n') - # Then we were unable to define cross terms for this interaction - # because at least one of the bond lengths could not be determined. - # This usually occurs because most of the .FRC files which are - # in circulation are incomplete. We have to handle this gracefully. - ang_name_full = (ang_name_orig + ',X,X,X,X,X,X') - version = angle2ver_or[ang_name_orig] - reference = angle2ref_or[ang_name_orig] - angle2ref[ang_name_full] = reference - angle2ver[ang_name_full] = version - angle2style[ang_name_full] = 'class2' - angle2params[ang_name_full] = ' '.join(angle2params_or[ang_name_orig]) - # substitute zeros for all the cross term interactions - angle2priority[ang_name_full] = angle2priority_or[ang_name_orig] - angle2class2_bb[ang_name_full] = '0.0 1.0 1.0' - angle2ref_bb[ang_name_full] = reference - angle2ver_bb[ang_name_full] = version - angle2class2_ba[ang_name_full] = '0.0 0.0 1.0 1.0' - angle2ref_ba[ang_name_full] = reference - angle2ver_ba[ang_name_full] = version - #sys.stderr.write('bond_names = ' + str(bond_names) + '\n') - - - - - - ############ POST-PROCESSING DIHEDRALS ########### - - - - for dih_name_orig in dihedral2params_or: - #assert(dih_name_orig in dihedral2class2_mbt_or) - #assert(dih_name_orig in dihedral2class2_ebt_or) - #assert(dih_name_orig in dihedral2class2_bb13_or) - #assert(dih_name_orig in dihedral2class2_at_or) - #assert(dih_name_orig in dihedral2class2_aat_or) - - is_auto = (dih_name_orig.find('auto_') == 0) - - atom_names = ExtractANames(dih_name_orig) - - num_dihedrals = 0 - - atom_combos = [set([]), set([]), set([]), set([])] - - # We must consider every possible combination of atom types - # which satisfy all three: - # dihedral_equivalences - # bond_equivalences - # angle_equivalences - # ...AND we must consider BOTH regular AND auto equivalences. - # For each combination generate a separate @dihedral interaction. - # (I fear this will make the resulting .LT file large.) - - # Use different auto equivalence lookup tables for different - # atoms in the interaction. (ie the "center" and "end" atoms) - auto_dihedral2atom = [auto_dihedralend2atom, - auto_dihedralcenter2atom, - auto_dihedralcenter2atom, - auto_dihedralend2atom] - - for i in range(0, 4): - dihedral_atom_name = atom_names[i] - sys.stderr.write('DEBUG: dihedral_atom_name = '+dihedral_atom_name+'\n') - if not is_auto: - assert(dihedral_atom_name[-1] != '_') - # assume regular equivalences when looking up atom types - sys.stderr.write('DEBUG: equiv_dihedral2atom['+dihedral_atom_name+'] = '+ - str(equiv_dihedral2atom[dihedral_atom_name])+'\n') - for a in equiv_dihedral2atom[dihedral_atom_name]: - atom_combos[i].add(a) - else: - assert((dihedral_atom_name[-1] == '_') or (ange_atom_name[0] == '*')) - # assume "auto" equivalences when looking up atom types - sys.stderr.write('DEBUG: auto_dihedral2atom['+str(i)+']['+dihedral_atom_name+'] = \n' - ' '+str(equiv_dihedral2atom[i][dihedral_atom_name])+'\n') - for a in auto_dihedral2atom[i][dihedral_atom_name]: - atom_combos[i].add(a) - - found_at_least_one = False - - #for a1 in atom_combos[0]: - for a1 in sorted(list(atom_combos[0])): - - #for a2 in atom_combos[1]: - for a2 in sorted(list(atom_combos[1])): - - #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n') - bond_data12 = LookupBondLength(a1, a2, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto) - if bond_data12 == None: - # Save time by only continuing if a bond was - # found between a1 and a2 - continue - #for a3 in atom_combos[2]: - for a3 in sorted(list(atom_combos[2])): - bond_data23 = LookupBondLength(a2, a3, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto) - if bond_data23 == None: - # Save time by only continuing if a bond was - # found between a2 and a3 - continue - - angle_data123 = LookupBondAngle(a1, a2, a3, - atom2equiv_angle, - angle2theta0_or, - [atom2auto_angleend, - atom2auto_anglecenter, - atom2auto_anglecenter], - angle2theta0_auto_or) - if angle_data123 == None: - # Save time by only continuing if an angle was - # found between a1, a2, a3 - continue - - - #for a4 in atom_combos[3]: - for a4 in sorted(list(atom_combos[3])): - bond_data34 = LookupBondLength(a3, a4, - atom2equiv_bond, - bond2r0, - atom2auto_bond, - bond2r0_auto) - if bond_data34 == None: - # Save time by only continuing if a bond was - # found between a3 and a4 - continue - - #rest bond lengths: - r0s = [0.0, 0.0, 0,0] - #equivalent atom names used to lookup the bonds: - batoms = [['', ''], ['', ''], ['','']] - #are these bond interactions "auto" interactions? - #were "auto" equivalences needed to lookup the bond length? - b_is_auto = [False, False, False] - r0s[0], batoms[0], b_is_auto[0] = bond_data12 - r0s[1], batoms[1], b_is_auto[1] = bond_data23 - r0s[2], batoms[2], b_is_auto[2] = bond_data34 - - angle_data234 = LookupBondAngle(a2, a3, a4, - atom2equiv_angle, - angle2theta0_or, - [atom2auto_angleend, - atom2auto_anglecenter, - atom2auto_anglecenter], - angle2theta0_auto_or) - if angle_data234 == None: - # Save time by only continuing if an angle was - # found between a2, a3, a4 - continue - - #rest angles: - theta0s = [0.0, 0.0] - #equivalent atom names used to lookup angles: - aatoms = [['', '',''], ['', '','']] - #were "auto" equivalences needed to lookup the bond-angle? - a_is_auto = [False, False] - theta0s[0], aatoms[0], a_is_auto[0] = angle_data123 - theta0s[1], aatoms[1], a_is_auto[1] = angle_data234 - order_reversed = aorig[0] > aorig[-1] - if order_reversed: - batoms.reverse() - batoms[0].reverse() - batoms[1].reverse() - batoms[2].reverse() - b_is_auto.reverse() - theta0s.reverse() - aatoms.reverse() - aatoms[0].reverse() - aatoms[1].reverse() - a_is_auto.reverse() - - #if is_auto: - dih_name_full = (dih_name_orig + ',' + - EncodeInteractionName(batoms[0], b_is_auto[0]) + ',' + - EncodeInteractionName(batoms[1], b_is_auto[1]) + ',' + - EncodeInteractionName(batoms[2], b_is_auto[2]) + ',' + - EncodeInteractionName(aatoms[0], a_is_auto[0]) + ',' + - EncodeInteractionName(aatoms[1], a_is_auto[1])) - #else: - # assert(batoms[0][1] == batoms[1][0]) - # assert(batoms[1][1] == batoms[2][0]) - # assert(aatoms[0][1] == aatoms[1][0]) - # assert(aatoms[0][2] == aatoms[1][1]) - # dih_name_full = dih_name_orig + ',' + \ - # EncodeInteractionName([batoms[0][0], batoms[0][1] - # batoms[2][0], batoms[2][1], - # aatoms[0][0], aatoms[0][1], - # aatoms[0][2], aatoms[1][0]], - # False) - - ########### Fourier terms ########### - #if dih_name_orig in dihedral2param_or: - V_phi0_params = dihedral2params_or[dih_name_orig] - dihedral2params[dih_name_full] = ' '.join(V_phi0_params) - #else: - # dihedral2params[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0' - - ########### "mbt", "ebt", and "aat" terms ########### - # "mbt" terms: - if dih_name_orig in dihedral2class2_mbt_or: - Fmbt = dihedral2class2_mbt_or[dih_name_orig] - else: - Fmbt = ['0.0', '0.0', '0.0'] - dihedral2class2_mbt_or[dih_name_orig] = Fmbt - dihedral2ver_mbt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] - dihedral2ref_mbt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] - dihedral2class2_mbt[dih_name_full] = \ - (Fmbt[0]+' '+Fmbt[1]+' '+Fmbt[2]+' '+r0s[1]) - dihedral2priority_mbt = \ - DetermineNumericPriority(is_auto, - batoms[1], - float(dihedral2ver_mbt_or[dih_name_orig])) - dihedral2ver_mbt[dih_name_full] = dihedral2ver_mbt_or[dih_name_orig] - dihedral2ref_mbt[dih_name_full] = dihedral2ref_mbt_or[dih_name_orig] - - # "ebt" terms: - if dih_name_orig in dihedral2class2_ebt_or: - Febt = dihedral2class2_ebt_or[dih_name_orig] - dihedral2sym_ebt = ((Febt[0][0] == Febt[1][0]) and - (Febt[0][1] == Febt[1][1]) and - (Febt[0][2] == Febt[1][2])) - #and (r0s[0] == r0s[2])) - else: - Febt = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']] - dihedral2class2_ebt_or[dih_name_orig] = Febt - dihedral2ver_ebt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] - dihedral2ref_ebt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] - dihedral2sym_ebt = True - dihedral2class2_ebt[dih_name_full]= (Febt[0][0] + ' ' + - Febt[0][1] + ' ' + - Febt[0][2] + ' ' + - Febt[1][0] + ' ' + - Febt[1][1] + ' ' + - Febt[1][2] + ' ' + - r0s[0]+' '+r0s[2]) - - dihedral2priority_ebt = \ - DetermineNumericPriority(is_auto, - batoms[0] + batoms[2], - float(dihedral2ver_ebt_or[dih_name_orig])) - dihedral2ver_ebt[dih_name_full] = dihedral2ver_ebt_or[dih_name_orig] - dihedral2ref_ebt[dih_name_full] = dihedral2ref_ebt_or[dih_name_orig] - - #(Note: large atom_priority number <==> low priority - # Only one of the atom priority numbers should be > 0) - - # "bb13" terms: - if dih_name_orig in dihedral2class2_bb13_or: - Kbb13 = dihedral2class2_bb13_or[dih_name_orig] - #dihedral2sym_bb13 = (r0s[0] == r0s[2]) - dihedral2sym_bb13 = True - else: - Kbb13 = '0.0' - dihedral2class2_bb13_or[dih_name_orig] = Kbb13 - dihedral2ver_bb13_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] - dihedral2ref_bb13_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] - dihedral2sym_bb13 = True - - dihedral2class2_bb13[dih_name_full] = (Kbb13+' '+r0s[0]+' '+r0s[2]) - dihedral2priority_bb13 = \ - DetermineNumericPriority(is_auto, - batoms[0] + batoms[2], - float(dihedral2ver_bb13_or[dih_name_orig])) - dihedral2ver_bb13[dih_name_full] = dihedral2ver_bb13_or[dih_name_orig] - dihedral2ref_bb13[dih_name_full] = dihedral2ref_bb13_or[dih_name_orig] - - - ########### "at" and "aat" terms ########### - # "at" terms: - if dih_name_orig in dihedral2class2_at_or: - Fat = dihedral2class2_at_or[dih_name_orig] - dihedral2sym_at = ((Fat[0][0] == Fat[1][0]) and - (Fat[0][1] == Fat[1][1]) and - (Fat[0][2] == Fat[1][2])) - #and (theta0[0] == theta0[1])) - else: - Fat = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']] - dihedral2class2_at_or[dih_name_orig] = Fat - dihedral2ver_at_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] - dihedral2ref_at_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] - dihedral2sym_at = True - dihedral2class2_at[dih_name_full] = \ - (Fat[0][0] + ' ' + - Fat[0][1] + ' ' + - Fat[0][2] + ' ' + - Fat[1][0] + ' ' + - Fat[1][1] + ' ' + - Fat[1][2] + ' ' + - theta0s[0] + ' ' + - theta0s[1]) - dihedral2priority_at = \ - DetermineNumericPriority(is_auto, - aatoms[0] + aatoms[1], - float(dihedral2ver_at_or[dih_name_orig])) - dihedral2ver_at[dih_name_full] = dihedral2ver_at_or[dih_name_orig] - dihedral2ref_at[dih_name_full] = dihedral2ref_at_or[dih_name_orig] - - - # "aat" terms: - if dih_name_orig in dihedral2class2_aat_or: - Kaat = dihedral2class2_aat_or[dih_name_orig] - #dihedral2sym_aat = (theta0[0] == theta0[1]) - dihedral2sym_aat = True - else: - Kaat = '0.0' - dihedral2class2_aat_or[dih_name_orig] = Kaat - dihedral2ver_aat_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] - dihedral2ref_aat_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] - dihedral2sym_aat = True - dihedral2class2_aat[dih_name_full] = \ - (Kaat+' '+theta0s[0]+' '+theta0s[1]) - dihedral2priority_aat = \ - DetermineNumericPriority(is_auto, - aatoms[0] + aatoms[1], - float(dihedral2ver_aat_or[dih_name_orig])) - dihedral2ver_aat[dih_name_full] = dihedral2ver_aat_or[dih_name_orig] - dihedral2ref_aat[dih_name_full] = dihedral2ref_aat_or[dih_name_orig] - - if len(dihedral2params) > num_dihedrals: - sys.stderr.write('DEBUG: dihedral['+dih_name_full+']:\n' - '(r12,r23,r34) = (' - +r0s[0]+','+r0s[1]+','+r0s[2]+') \n' - '(theta123,theta234) = (' - +theta0s[0]+','+theta0s[1]+') \n') - sys.stderr.write('DEBUG: num_dihedrals = len(dihedral2params) = ' - +str(len(dihedral2params))+'\n') - version = max((dihedral2ver_or[dih_name_orig], - dihedral2ver_mbt_or[dih_name_orig], - dihedral2ver_ebt_or[dih_name_orig], - dihedral2ver_bb13_or[dih_name_orig], - dihedral2ver_at_or[dih_name_orig], - dihedral2ver_aat_or[dih_name_orig])) - - dihedral2style[dih_name_full] = 'class2' - dihedral2ver[dih_name_full] = version - dihedral2ref[dih_name_full] = dihedral2ref_or[dih_name_orig] - dihedral2priority[dih_name_full] = \ - (is_auto, - dihedral_is_secondary_or[dih_name_orig], - dihedral2priority_or[dih_name_orig], - dihedral2priority_mbt, - dihedral2priority_ebt, - dihedral2priority_bb13, - dihedral2priority_at, - dihedral2priority_aat) - - num_dihedrals = len(dihedral2params) - - if ((not (dihedral2sym_ebt and - #dihedral2sym_mbt and - # (note: symmetry doesn't make sense for mbt) - dihedral2sym_at and - dihedral2sym_aat and - dihedral2sym_bb13)) - and - ((atom_names[0] == atom_names[3]) and - (atom_names[1] == atom_names[2]))): - raise InputError('Error: Unsupported dihedral interaction: \"@dihedral:'+str(dih_name_orig)+'\"\n' - ' This interaction has symmetric atom names:\n'+ - ', '.join(atom_names)+'\n'+ - ' and yet it lacks symmetry in the corresponding force field parameters.\n'+ - ' (If this is not a mistake in the .frc file, then explain\n'+ - ' why to andrew so he can fix this.)\n') - - found_at_least_one = True - - - #sys.stderr.write('DEBUG: number of interactions = '+str(len(dihedral2class2_bb))+'\n') - if not found_at_least_one: - lines_warnings.append('# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: ' + - #'# the dihedral interaction between: ' + - ' '.join(atom_names)+'\n') - # Then we were unable to define cross terms for this interaction because - # at least one of the bond lengths or bond angles could not be determined. - # This usually occurs because most of the .FRC files which are - # in circulation are incomplete. We have to handle this gracefully. - dih_name_full = (dih_name_orig + ',X,X,X,X,X,X,X,X,X,X,X,X') - reference = dihedral2ref_or[dih_name_orig] - version = dihedral2ver_or[dih_name_orig] - dihedral2ref[dih_name_full] = reference - dihedral2ver[dih_name_full] = version - dihedral2style[dih_name_full] = 'class2' - dihedral2priority[dih_name_full] = dihedral2priority_or[dih_name_orig] - dihedral2params[dih_name_full] = ' '.join(dihedral2params_or[dih_name_orig]) - # substitute zeros for all the cross term interactions - - dihedral2class2_mbt[dih_name_full] = '0.0 0.0 0.0 1.0' - dihedral2ref_mbt[dih_name_full] = reference - dihedral2ver_mbt[dih_name_full] = version - - dihedral2class2_ebt[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0' - dihedral2ref_ebt[dih_name_full] = reference - dihedral2ver_ebt[dih_name_full] = version - - dihedral2class2_bb13[dih_name_full] = '0.0 1.0 1.0' - dihedral2ref_bb13[dih_name_full] = reference - dihedral2ver_bb13[dih_name_full] = version - - dihedral2class2_at[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0' - dihedral2ref_at[dih_name_full] = reference - dihedral2ver_at[dih_name_full] = version - - dihedral2class2_aat[dih_name_full] = '0.0 120.0 120.0' - dihedral2ref_aat[dih_name_full] = reference - dihedral2ver_aat[dih_name_full] = version - - - - - - - - - ############ POST-PROCESSING IMPROPERS ########### - - - - - imsym = 'cenJsortIKL' - for imp_name_orig in improper2cross[imsym]: - - if improper2style_or[imsym][imp_name_orig] != 'class2': - continue - - assert(imp_name_orig in improper2params_or[imsym]) - assert(imp_name_orig in improper2class2_aa_or[imsym]) - - is_auto = (imp_name_orig.find('auto') == 0) - - atom_names = ExtractANames(imp_name_orig) - - num_impropers = 0 - - atom_combos = [set([]), set([]), set([]), set([])] - - # We must consider every possible combination of atom types - # which satisfy both: - # improper_equivalences - # angle_equivalences - # ...AND we must consider BOTH regular AND auto equivalences. - # For each combination generate a separate @improper interaction. - # (I fear this will make the resulting .LT file large.) - - # Use different auto equivalence lookup tables for different - # atoms in the interaction. (ie the "center" and "end" atoms) - - auto_improper2atom = [auto_improperend2atom, - auto_impropercenter2atom, - auto_improperend2atom, - auto_improperend2atom] - - for i in range(0, 4): - improper_atom_name = atom_names[i] - sys.stderr.write('DEBUG: improper_atom_name = '+improper_atom_name+'\n') - if not is_auto: - assert(improper_atom_name[-1] != '_') - # assume regular equivalences when looking up atom types - sys.stderr.write('DEBUG: equiv_improper2atom['+improper_atom_name+'] = '+ - str(equiv_improper2atom[improper_atom_name])+'\n') - for a in equiv_improper2atom[improper_atom_name]: - atom_combos[i].add(a) - else: - assert((improper_atom_name[-1] == '_') or (improper_atom_name[0] == 'X')) - # assume "auto" equivalences when looking up atom types - sys.stderr.write('DEBUG: auto_improper2atom['+str(i)+']['+improper_atom_name+'] = \n' - ' '+str(auto_improper2atom[i][improper_atom_name])+'\n') - for a in auto_improper2atom[i][improper_atom_name]: - atom_combos[i].add(a) - - is_auto = IsAutoInteraction(imp_name_orig) # is this an "auto" interaction? - - atom_names = ExtractANames(imp_name_orig) # names of all 4 atoms - lnames = [atom_names[0], atom_names[2], atom_names[3]] # names of "leaf" atoms - - #M1 = improper2cross[imp_name_orig][ 2 ] - #M2 = improper2cross[imp_name_orig][ 0 ] - #M3 = improper2cross[imp_name_orig][ 3 ] - - #try: - M1 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[0], - atom_names[1], - atom_names[2], - atom_names[3]])] - #except KeyError: - # M1 = '0.0' - - #try: - M2 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[2], - atom_names[1], - atom_names[0], - atom_names[3]])] - #except KeyError: - # M2 = '0.0' - - #try: - M3 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[0], - atom_names[1], - atom_names[3], - atom_names[2]])] - #except KeyError: - # M3 = '0.0' - - - - - - - # ###### Symmetry: ###### - # Unfortunately, it's time to wade into the messy issue of symmetry. - # We desire a way to detect whether an improper interaction - # between 4 atoms is invariant with respect to atom reordering - # of the 3 peripheral "leaf" atoms which surround the central atom. - # In principle, any rearrangement of atoms would require a separate - # class2 improper interaction. However, in some cases, when the - # parameters for these rearrangements are symmetric, we can detect - # that and warn moltemplate that it is not necessary to generate new - # improper interactions for every conceivable permutation of these - # atoms. Figuring out when it is safe to do that is a headache. - # (...but it's necessary. Otherwise each junction in the molecule - # will generate 3*2*1=6 improper interactions which are usually - # redundant. This will slow down the simulation significantly - # and may make it difficult to compare the resulting LAMMPS - # input files with those generated by other tools like msi2lmp.) - # - # To make this easier, I store the parameters in arrays which - # are arranged in a more symmetric way - M = [0.0, 0.0, 0.0] - theta0 = [0.0, 0.0, 0.0] - # noti3[i] = the sorted tuple of integers from the - # set {0,1,2} which remain after deleting i - noti3 = ((1,2), (0,2), (0,1)) - i_neigh = [ ([0,2,3][ noti3[i][0] ], # neighbor leaves of ith leaf - [0,2,3][ noti3[i][1] ]) for i in range(0,3)] - for i in range(0, 3): - # You will notice the pattern "[0,2,3][i]" appears often in the - # code below because for class 2 force-fields, the second atom - # (with index 1) is the central atom ("hub" atom), and the three - # that surround it ("leaf" atoms) have indices 0,2,3. I want - # to skip over the central atoms and loop over the leaf atoms - imTermID = ImCrossTermID([atom_names[ i_neigh[i][0] ], - atom_names[ 1 ], - atom_names[ [0,2,3][i] ], - atom_names[ i_neigh[i][1] ]]) - M[i] = float(improper2cross[imp_name_orig][imTermID]) - ##i_leaf = [0,2,3][i] - ##M[i] = float(improper2cross[imp_name_orig][ i_leaf ]) - #angle_name_l = SortByEnds([atom_names[i_neigh[i][0]], - # atom_names[ 1 ], - # atom_names[i_neigh[i][1]]]) - #angle_name = EncodeInteractionName(angle_name_l, is_auto) - #theta0[i] = float(angle2theta0_or[angle_name]) - - for i in range(0, 3): - if (M[ noti3[i][0] ] == M[ noti3[i][1] ]): - #and (theta0[ noti3[i][0] ] == theta0[ noti3[i][1] ])): - # Then it is safe to swap the order of these two atoms in - # the list of atoms when looking up force-field parameters - improper2sym[imp_name_orig].add(i_neigh[i][0]) - improper2sym[imp_name_orig].add(i_neigh[i][1]) - # Later, I can use these to decide whether or not I need to - # change the default script with symmetry rules. (I'm hoping - # that "cenJsortIKL.py" should work in most cases.) - # CONTINUEHERE: FIGURE OUT WHETHER TO WORRY ABOUT improper2sym - else: - if atom_names[i_neigh[i][0]] == atom_names[i_neigh[i][1]]: - raise InputError('Error: Unsupported improper interaction: \"@improper:'+str(imp_name_orig)+'\"\n' - ' This interaction has matching atom aliases:\n' - ' (@atom:'+str(atom_names[i_neigh[i][0]])+ - ', @atom:'+str(atom_names[i_neigh[i][1]])+')\n' - ' and yet it lacks symmetry in the corresponding force field parameters.\n' - ' (If this is not a mistake in the .frc file, then ask andrew to\n' - ' fix this limitation.)\n') - - - found_at_least_one = False - for a1 in sorted(list(atom_combos[0])): - for a2 in sorted(list(atom_combos[1])): - sys.stderr.write('DEBUG: improper '+imp_name_orig+' substitutions: '+a1+','+a2+',...\n') - for a3 in sorted(list(atom_combos[2])): - #(Note: sorting "atom_combos" makes it faster and easier - # to follow the loop's progress. This nested loop can be very slow.) - theta0s = ['0.0', '0.0', '0.0'] - aatoms = [['', '',''], ['', '',''], ['', '', '']] - #were "auto" equivalences needed to lookup the bond-angle? - a_is_auto = [False, False, False] - # Collect information from the different terms in a class2 improper: - # http://lammps.sandia.gov/doc/improper_class2.html - - # Loop over the neighbors of the central atom in each improper - # interaction and collect all the Mi and Ti parameters. Collect - # them in the order they appear in the formula for the Eaa - # term as it appears in the documentation for improper_style class2: - # - # http://lammps.sandia.gov/doc/improper_class2.html - # - # Eaa = M1 (Tijk - T0)(Tkjl - T2) + #common leaf node: k (index 2) - # M2 (Tijk - T0)(Tijl - T1) + #common leaf node: i (index 0) - # M3 (Tijl - T1)(Tkjl - T2) #common leaf node: l (index 3) - # (I'm trying to match the variable names used in this web page - # I wish the author had chosen the M1,M2,M3, T1,T2,T3 order in more - # symmetric way, or at least in a way that makes more sense to me.) - - #angle_name_l = SortByEnds([atom_names[0], atom_names[1], atom_names[2]]) - #angle_name = EncodeInteractionName(angle_name_l, is_auto) - #theta01 = angle2theta0_or[angle_name] - angle_data = LookupBondAngle(a1, a2, a3, - atom2equiv_angle, - angle2theta0_or, - [atom2auto_improperend, - atom2auto_impropercenter, - atom2auto_improperend], - angle2theta0_auto_or) - if angle_data == None: - # Save time by only continuing if an angle was - # found between a1, a2, a3 - continue - theta0s[0], aatoms[0], a_is_auto[0] = angle_data - - - for a4 in sorted(list(atom_combos[3])): - theta0s[1] = theta0s[2] = '0.0' - aatoms[1] = aatoms[2] = ['', '',''] - - #angle_name_l = SortByEnds(aatoms[0]) - #angle_name = EncodeInteractionName(angle_name_l[0], is_auto) - - #theta02 = angle2theta0_or[angle_name] - angle_data = LookupBondAngle(a1, a2, a4, - atom2equiv_angle, - angle2theta0_or, - [atom2auto_improperend, - atom2auto_impropercenter, - atom2auto_improperend], - angle2theta0_auto_or) - if angle_data == None: - # Save time by only continuing if an angle was - # found between a1, a2, a4 - continue - theta0s[1], aatoms[1], a_is_auto[1] = angle_data - - #angle_name_l = SortByEnds(aatoms[1]) - #angle_name = EncodeInteractionName(angle_name_l, is_auto) - - - #theta03 = angle2theta0_or[angle_name] - angle_data = LookupBondAngle(a3, a2, a4, - atom2equiv_angle, - angle2theta0_or, - [atom2auto_improperend, - atom2auto_impropercenter, - atom2auto_improperend], - angle2theta0_auto_or) - if angle_data == None: - # Save time by only continuing if an angle was - # found between a3, a2, a4 - continue - theta0s[2], aatoms[2], a_is_auto[2] = angle_data - - - # The following asserts checks that the two theta0s - # are defined whenever the corresponding M is defined. - # (Note: The order is LAMMPS-implementation specific. - # See http://lammps.sandia.gov/doc/improper_class2.html) - assert((float(theta0s[0]) != 0) or (float(M1) == 0)) - assert((float(theta0s[2]) != 0) or (float(M1) == 0)) - assert((float(theta0s[0]) != 0) or (float(M2) == 0)) - assert((float(theta0s[1]) != 0) or (float(M2) == 0)) - assert((float(theta0s[1]) != 0) or (float(M3) == 0)) - assert((float(theta0s[2]) != 0) or (float(M3) == 0)) - - #angle_name_l = SortByEnds(aatoms[2]) - #angle_name = EncodeInteractionName(angle_name_l, is_auto) - - - imp_name_full = (imp_name_orig + ',' + - EncodeInteractionName(aatoms[0], a_is_auto[0]) + ',' + - EncodeInteractionName(aatoms[1], a_is_auto[1]) + ',' + - EncodeInteractionName(aatoms[2], a_is_auto[2])) - - #if imp_name_orig in improper2params_or[imsym][imp_name_orig]: - improper2params[imsym][imp_name_full] = ' '.join(improper2params_or[imsym][imp_name_orig]) - #else: - # improper2params[imsym][imp_name_full] = '0.0 0.0' - - #if imp_name_orig in improper2cross: - improper2class2_aa[imsym][imp_name_full] = \ - (str(M1)+' '+str(M2)+' '+str(M3)+' '+ - str(theta0s[0])+' '+str(theta0s[1])+' '+str(theta0s[2])) - #else: - # improper2class2_aa[imsym][imp_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0' - # improper2ver_aa_or[imsym][imp_name_orig] = improper2ver_or[imsym][imp_name_orig] - # improper2ref_aa_or[imsym][imp_name_orig] = improper2ref_or[imsym][imp_name_orig] - - improper2priority_aa = \ - DetermineNumericPriority(is_auto, - aatoms[0] + aatoms[1] + aatoms[2], - float(improper2ver_aa_or[imsym][imp_name_orig])) - improper2ver_aa[imsym][imp_name_full] = improper2ver_aa_or[imsym][imp_name_orig] - improper2ref_aa[imsym][imp_name_full] = improper2ref_aa_or[imsym][imp_name_orig] - - - version = max((improper2ver_or[imsym][imp_name_orig], - improper2ver_aa_or[imsym][imp_name_orig])) - improper2style[imsym][imp_name_full] = 'class2' - improper2ref[imsym][imp_name_full] = improper2ref_or[imsym][imp_name_orig] - improper2ver[imsym][imp_name_full] = version - improper2priority[imsym][imp_name_full] = \ - (is_auto, - improper_is_secondary_or[imsym][imp_name_orig], - improper2priority_or[imsym][imp_name_orig], - improper2priority_aa) - - if len(improper2params) > num_impropers: - sys.stderr.write('DEBUG: improper['+imp_name_full+']:\n' - 'theta0 = (' - +theta0s[0]+','+theta0s[1]+','+theta0s[2]+')\n') - sys.stderr.write('DEBUG: num_impropers = len(improper2params) = ' - +str(len(improper2params))+'\n') - num_impropers = len(improper2params) - - - found_at_least_one = True - - - if not found_at_least_one: - lines_warnings.append('# WARNING: Undefined rest angle (theta0) in improper: ' + - #'# the improper interaction between: ' + - ' '.join(atom_names)+'\n') - # Then we were unable to define cross terms for this interaction because - # at least one of the equilibrium rest angles could not be determined. - # This usually occurs because most of the .FRC files which are - # in circulation are incomplete. We have to handle this gracefully. - imp_name_full = (imp_name_orig + ',X,X,X,X,X,X,X,X,X') - reference = improper2ref_or[imsym][imp_name_orig] - version = improper2ver_or[imsym][imp_name_orig] - improper2ref[imsym][imp_name_full] = reference - improper2ver[imsym][imp_name_full] = version - improper2params[imsym][imp_name_full] = ' '.join(improper2params_or[imp_name_orig]) - CONTINUEHERE - improper2style[imp_name_full] = 'class2' - improper2priority[imp_name_full] = improper2priority_or[imp_name_orig] - # substitute zeros for the cross term interactions - improper2class2_aa[imp_name_full] = '0.0 0.0 0.0 120.0 120.0 120.0' - improper2ref_aa[imp_name_full] = reference - improper2ver_aa[imp_name_full] = version - - - - - - sys.stderr.write("done\n") - sys.stderr.write("Converting to moltemplate format...\n") - - - - - - ##################### BEGIN WRITING FILE ##################### - - - - - - sys.stdout.write("# This file was generated automatically using:\n") - sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n") - sys.stdout.write("\n\n") - sys.stdout.write(ffname + " {\n\n") - - sys.stdout.write("\n" - " # AtomType Mass # \"Description\" (version, reference)\n\n") - sys.stdout.write(" write_once(\"Data Masses\") {\n") - for atype in atom2mass: - sys.stdout.write(" @atom:" + atype + " " + str(atom2mass[atype])) - sys.stdout.write(" # ") - if atype in atom2element: - sys.stdout.write(atom2element[atype] + ", ") - #sys.stdout.write(atom2descr[atype]) - sys.stdout.write("\"" + atom2descr[atype] + "\"") - sys.stdout.write(" (") - if atype in atom2numbonds: - sys.stdout.write("nbonds="+str(atom2numbonds[atype])+", ") - sys.stdout.write("ver=" + atom2ver[atype] + - ", ref=" + atom2ref[atype]) - sys.stdout.write(")\n") - sys.stdout.write(" } #(end of atom masses)\n\n\n") - - - - - - - - - - - - - sys.stdout.write(" # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n" - " # Each type of atom has a separate ID used for looking up bond parameters\n" - " # and a separate ID for looking up 3-body angle interaction parameters\n" - " # and a separate ID for looking up 4-body dihedral interaction parameters\n" - " # and a separate ID for looking up 4-body improper interaction parameters\n" - #" # (This is because there are several different types of sp3 carbon atoms\n" - #" # which have the same torsional properties when within an alkane molecule,\n" - #" # for example. If they share the same dihedral-ID, then this frees us\n" - #" # from being forced define separate dihedral interaction parameters\n" - #" # for all of them.)\n" - " # The complete @atom type name includes ALL of these ID numbers. There's\n" - " # no need to force the end-user to type the complete name of each atom.\n" - " # The \"replace\" command used below informs moltemplate that the short\n" - " # @atom names we have been using abovee are equivalent to the complete\n" - " # @atom names used below:\n\n") - - for atype in atom2ffid: - #ffid = atype + "_ffid" + atom2ffid[atype] - sys.stdout.write(" replace{ @atom:" + atype + - " @atom:" + atom2ffid[atype] + " }\n") - - sys.stdout.write("\n\n\n\n") - - - sys.stdout.write(" # --------------- Non-Bonded Interactions: ---------------------\n" - " # Syntax:\n" - " # pair_coeff AtomType1 AtomType2 pair_style_name parameters...\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - - for atype in pair2params: - assert(atype in pair2style) - if IsAutoInteraction(bond_name): - assert(atype in atom2auto_pair) - if include_auto_equivalences: - sys.stdout.write(' pair_coeff @atom:*,ap' + atom2auto_pair[atype] + - ',aq*,ab*,aae*,aac*,ade*,adc*,aie*,aic*' + - ' @atom:*,ap' + atom2auto_pair[atype] + - ',aq*,ab*,aae*,aac*,ade*,adc*,aie*,aic* ' + - pair2style[atype] + ' ' + - pair2params[atype] + - ' # (ver=' + pair2ver[atype] + - ', ref=' +pair2ref[atype] + ')\n') - else: - continue - else: - assert(atype in atom2equiv_pair) - sys.stdout.write(' pair_coeff ' + - '@atom:*,p' + atom2equiv_pair[atype] + ',b*,a*,d*,i* ' + - '@atom:*,p' + atom2equiv_pair[atype] + ',b*,a*,d*,i* ' + - pair2style[atype] + ' ' + - pair2params[atype] + - ' # (ver=' + pair2ver[atype] + - ', ref=' +pair2ref[atype] + ')\n') - sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n") - - - - - - - - ################# Print Charge By Bond Interactions ################## - charge_pair_priority_high_to_low = [x[0] for x in - sorted([x for x in reversed(charge_pair_priority.items())], - key=itemgetter(1), - reverse=True)] - - if len(charge_pair_priority) > 0: - sys.stdout.write(" # ---------- Charge By Bond (a.k.a. \"bond equivalences\") ----------\n") - # Print rules for generating (2-body) "bond" interactions: - sys.stdout.write('\n\n\n' - ' write_once("Data Charge By Bond") {\n') - for bond_name in charge_pair_priority_high_to_low: - anames = ['*' if x=='X' else x - for x in ExtractANames(bond_name)] - # Did the user ask us to include "auto" interactions? - if IsAutoInteraction(bond_name): - if include_auto_equivalences: - sys.stdout.write(' @atom:*,ap*,aq' + anames[0] + - ',ab*,aae*,aac*,ade*,adc*,aie*,aic*' + - ' @atom:*,ap*,aq' + anames[1] + - ',ab*,aae*,aac*,ade*,adc*,aie*,aic*' + - ' ' + bond2chargepair[bond_name] + - " # (ver=" + charge_pair_ver[bond_name] + - ", ref=" + charge_pair_ref[bond_name] + ")\n") - else: - continue - else: - sys.stdout.write(' @atom:*,p*,b' + anames[0] + ',a*,d*,i* ' + - ' @atom:*,p*,b' + anames[1] + ',a*,d*,i* ' + - ' ' + bond2chargepair[bond_name] + - " # (ver=" + charge_pair_ver[bond_name] + - ", ref=" + charge_pair_ref[bond_name] + ")\n") - sys.stdout.write(' } #(end of Charge by Bond (bond equivalences))\n\n' - '\n\n\n\n') - - - - - - - - ################# Print 2-body Bond Interactions ################## - - bond_names_priority_high_to_low = [x[0] for x in - sorted([x for x in reversed(bond2priority.items())], - key=itemgetter(1), - reverse=True)] - - if len(bond2priority) > 0: - sys.stdout.write(" # --------------- Bond Interactions: ---------------------\n") - sys.stdout.write('\n' - '\n' - ' # -- Rules for generating (2-body) "bond" interactions: --\n' - ' # BondType AtomType1 AtomType2\n') - sys.stdout.write('\n' - ' write_once("Data Bonds By Type') - if bond_symmetry_subgraph != '': - sys.stdout.write(' ('+bond_symmetry_subgraph+')') - sys.stdout.write('") {\n') - for bond_name in bond_names_priority_high_to_low: - if not (bond2style[bond_name] in - bond_styles_selected): - continue - anames = ['*' if x=='X' else x - for x in ExtractANames(bond_name)] - # Did the user ask us to include "auto" interactions? - if IsAutoInteraction(bond_name): - if include_auto_equivalences: - sys.stdout.write(' @bond:' + bond_name + ' ' + - ' @atom:*,ap*,aq*,ab' + anames[0] + - ',aae*,aac*,ade*,adc*,aie*,aic*' + - ' @atom:*,ap*,aq*,ab' + anames[1] + - ',aae*,aac*,ade*,adc*,aie*,aic*' + - '\n') - else: - continue - else: - sys.stdout.write(' @bond:' + bond_name + ' ' + - ' @atom:*,b' + anames[0] + ',a*,d*,i* ' + - ' @atom:*,b' + anames[1] + ',a*,d*,i* ' + - '\n') - - sys.stdout.write(' } # end of "Data Bonds By Type" section\n' - '\n') - - # Print the force-field parameters for these bond interactions: - sys.stdout.write('\n\n' - ' # ------------ Bond Parameters: ----------\n') - sys.stdout.write(' # For an explanation of these parameters, visit:\n') - for bond_style in bond_styles: - if not (bond_style in bond_styles_selected): - continue - sys.stdout.write(' # '+bond_style2docs[bond_style]+'\n') - sys.stdout.write('\n' - ' # Syntax: \n' - ' # bond_coeff BondTypeName BondStyle parameters...\n\n') - sys.stdout.write('\n' - ' write_once("In Settings") {\n') - for bond_name in bond_names_priority_high_to_low: - if not (bond2style[bond_name] in - bond_styles_selected): - continue - # Did the user ask us to include "auto" interactions? - if (IsAutoInteraction(bond_name) and - (not include_auto_equivalences)): - continue - sys.stdout.write(' bond_coeff @bond:'+bond_name+' '+ - bond2style[bond_name] + ' ' + - bond2params[bond_name] + - " # (ver=" + bond2ver[bond_name] + - ", ref=" +bond2ref[bond_name] + ")\n") - - sys.stdout.write(' } # end of bond_coeff commands\n' - '\n\n') - - - - - - - ################# Print 3-body Angle Interactions ################## - - ang_names_priority_high_to_low = [x[0] for x in - sorted([x for x in reversed(angle2priority.items())], - key=itemgetter(1), - reverse=True)] - - ang_name_abbr = {} #optional abbreviated name for each interaction - ang_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names - - if len(angle2priority) > 0: - sys.stdout.write(" # --------------- Angle Interactions: ---------------------\n") - sys.stdout.write('\n' - '\n' - ' # -- Rules for generating (3-body) "angle" interactions: --\n' - ' # AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2]\n') - sys.stdout.write('\n' - ' write_once("Data Angles By Type') - if angle_symmetry_subgraph != '': - sys.stdout.write(' ('+angle_symmetry_subgraph+')') - sys.stdout.write('") {\n') - for angle_name in ang_names_priority_high_to_low: - if not (angle2style[angle_name] in - angle_styles_selected): - continue - anames = ['*' if x=='X' else x - for x in ExtractANames(angle_name)] - - angle_is_auto = IsAutoInteraction(angle_name) - if angle2style[angle_name] == 'class2': - anm = [a for a in map(DecodeAName, anames)] - bnames = [[a for a in map(DecodeAName, anames[3:5])], - [a for a in map(DecodeAName, anames[5:7])]] - bond_is_auto1 = IsAutoInteraction(anames[3]) - bond_is_auto2 = IsAutoInteraction(anames[5]) - - if ((angle_is_auto or bond_is_auto1 or bond_is_auto2) and - (not include_auto_equivalences)): - continue - - # Can we ignore "auto" interactions? - # (If so, life is much easier) - if not (angle_is_auto or bond_is_auto1 or bond_is_auto2): - if angle2style[angle_name] == 'class2': - assert(bnames[0][1] == bnames[1][0]) - # Optional: Shorten the angle name since some of the atom's bond names are redundant: - ang_name_abbr[angle_name] = EncodeInteractionName(map(EncodeAName, - anm[0:3] + - #[anm[3],anm[4],anm[6]], - [bnames[0][0],bnames[0][1],bnames[1][1]]), - angle_is_auto) - sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + - ' @atom:*,p*,b'+bnames[0][0]+',a'+anames[0]+',d*,i* ' + - ' @atom:*,p*,b'+bnames[0][1]+',a'+anames[1]+',d*,i* ' + - ' @atom:*,p*,b'+bnames[1][1]+',a'+anames[2]+',d*,i*' - '\n') - else: - ang_name_abbr[angle_name] = angle_name - sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + - ' @atom:*,p*,b*,a'+anames[0]+',d*,i* ' + - ' @atom:*,p*,b*,a'+anames[1]+',d*,i* ' + - ' @atom:*,p*,b*,a'+anames[2]+',d*,i*' - '\n') - else: - # Consider "auto" interactions and "auto" atom equivalences - ang_name_abbr[angle_name] = angle_name #(full name) - sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ') - - if angle2style[angle_name] == 'class2': - - bshared = 'b*' #(default. overidden below) - abshared = 'ab*' #(default. overidden below) - - if angle_is_auto: - a1 = a2 = a3 = 'a*' #Then, dont use regular equivalences for these atoms. - aa1 = 'aae' + anames[0] + ',aac*' #Instead use the corresponding "auto" equivalence names - aa2 = 'aae*,aac*' + anames[1] #for these atoms. (There are different auto equivalence names depending - aa3 = 'aae' + anames[2] + ',aac*' #on if the atom appears in the center (c) or end(e) of the 3-body angle) - else: - a1 = 'a' + anames[0] #In this case, use use (regular) equivalence names - a2 = 'a' + anames[1] #for these atoms - a3 = 'a' + anames[2] - aa1 = aa2 = aa3 = 'aae*,aac*' - - if not bond_is_auto1: - b11 = 'b' + bnames[0][0] #(bond atom equivalent name) - b12 = 'b' + bnames[0][1] #(bond atom equivalent name) - bshared = 'b' + bnames[0][1] #(bond atom equivalent name) - ab11 = ab12 = 'ab*' - else: - b11 = b12 = 'b*' - ab11 = 'ab' + bnames[0][0] #(auto bond atom name) - ab12 = 'ab' + bnames[0][1] #(auto bond atom name) - abshared = 'ab' + bnames[0][1] #(auto bond atom name) - # print atom 1 information: - sys.stdout.write(' @atom:*,p*,'+b11+','+a1+',d*,i*,' + - 'ap*,aq*,'+ab11+','+aa1+ - ',ade*,adc*,aie*,aic*') - if not bond_is_auto2: - b21 = 'b' + bnames[1][0] #(bond atom equivalent name) - b22 = 'b' + bnames[1][1] #(bond atom equivalent name) - assert((bshared == 'b*') or (bshared == 'b' + bnames[1][0])) - bshared = 'b' + bnames[1][0] - ab21 = ab22 = 'ab*' - else: - b21 = b22 = 'b*' - ab21 = 'ab' + bnames[1][0] #(auto bond atom name) - ab22 = 'ab' + bnames[1][1] #(auto bond atom name) - assert((abshared == 'ab*') or (abshared == 'ab' + bnames[1][0])) - abshared = 'ab' + bnames[1][0] - # print atom 2 information: - sys.stdout.write(' @atom:*,p*,'+bshared+','+a2+',d*,i*,' + - 'ap*,aq*,'+abshared+','+aa2+ - ',ade*,adc*,aie*,aic*') - # print atom 3 information: - sys.stdout.write(' @atom:*,p*,'+b22+','+a3+',d*,i*,' + - 'ap*,aq*,'+ab22+','+aa3+ - ',ade*,adc*,aie*,aic*') - sys.stdout.write('\n') - else: - sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae'+anames[0]+'aac*,ade*,adc*,aie*,aic* ' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac'+anames[1]+',ade*,adc*,aie*,aic* ' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae'+anames[2]+'aac*,ade*,adc*,aie*,aic* ' - '\n') - - assert(ang_name_abbr[angle_name] not in ang_name_abbr_used) - ang_name_abbr_used.add(ang_name_abbr[angle_name]) - - sys.stdout.write(' } # end of "Data Angles By Type" section\n' - '\n') - - # Print the force-field parameters for these angle interactions: - sys.stdout.write('\n\n' - ' # ------- Angle Force Field Parameters: -------') - sys.stdout.write(' # For an explanation of these parameters, visit:\n') - for angle_style in angle_styles: - if not (angle_style in angle_styles_selected): - continue - sys.stdout.write(' # '+angle_style2docs[angle_style]+'\n') - sys.stdout.write('\n' - ' # Syntax: \n' - ' # angle_coeff AngleTypeName AngleStyle parameters...\n\n') - sys.stdout.write('\n' - ' write_once("In Settings") {\n') - for angle_name in ang_names_priority_high_to_low: - anames = ['*' if x=='X' else x - for x in ExtractANames(angle_name)] - if not (angle2style[angle_name] in - angle_styles_selected): - continue - - - # Did the user ask us to include "auto" interactions? - #if (IsAutoInteraction(angle_name) and - # (not include_auto_equivalences)): - # continue - # the if statement above is covered by the following: - if angle_name not in ang_name_abbr: - continue - - sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ - angle2style[angle_name] + ' ' + - angle2params[angle_name] + - " # (ver=" + angle2ver[angle_name] + - ", ref=" + angle2ref[angle_name] + ")\n") - if angle_name in angle2class2_bb: - sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ - angle2style[angle_name] + ' bb ' + - angle2class2_bb[angle_name] + - " # (ver=" + angle2ver_bb[angle_name] + - ", ref=" + angle2ref_bb[angle_name] + ")\n") - - assert(angle_name in angle2class2_ba) - sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ - angle2style[angle_name] + ' ba ' + - angle2class2_ba[angle_name] + - " # (ver=" + angle2ver_ba[angle_name] + - ", ref=" + angle2ref_ba[angle_name] + ")\n") - sys.stdout.write(' } # end of angle_coeff commands\n' - '\n\n') - - - - - - - - ################# Print 4-body Dihedral Interactions ################## - - dih_names_priority_high_to_low = [x[0] for x in - sorted([x for x in reversed(dihedral2priority.items())], - key=itemgetter(1), - reverse=True)] - - dih_name_abbr = {} #optional abbreviated name for each interaction - dih_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names - - if len(dih_names_priority_high_to_low) > 0: - sys.stdout.write(' # --------------- Dihedral Interactions: ---------------------\n') - sys.stdout.write('\n' - '\n' - ' # -- Rules for generating (4-body) "dihedral" interactions: --\n' - ' # DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n') - sys.stdout.write('\n\n' - ' write_once("Data Dihedrals By Type') - if dihedral_symmetry_subgraph != '': - sys.stdout.write(' ('+dihedral_symmetry_subgraph+')') - sys.stdout.write('") {\n') - - - - for dihedral_name in dih_names_priority_high_to_low: - if not (dihedral2style[dihedral_name] in - dihedral_styles_selected): - continue - anames = ['*' if x=='X' else x - for x in ExtractANames(dihedral_name)] - - dihedral_is_auto = IsAutoInteraction(dihedral_name) - if dihedral2style[dihedral_name] == 'class2': - anm = [a for a in map(DecodeAName, anames)] - bnames = [[a for a in map(DecodeAName, anames[4:6])], - [a for a in map(DecodeAName, anames[6:8])], - [a for a in map(DecodeAName, anames[8:10])]] - bond_is_auto1 = IsAutoInteraction(anames[4]) - bond_is_auto2 = IsAutoInteraction(anames[6]) - bond_is_auto3 = IsAutoInteraction(anames[8]) - ang_names = [[a for a in map(DecodeAName, anames[10:13])], - [a for a in map(DecodeAName, anames[13:16])]] - angle_is_auto1 = IsAutoInteraction(anames[10]) - angle_is_auto2 = IsAutoInteraction(anames[13]) - - if ((dihedral_is_auto or - angle_is_auto1 or angle_is_auto2 or - bond_is_auto1 or bond_is_auto2 or bond_is_auto3) and - (not include_auto_equivalences)): - continue - - # Can we ignore "auto" interactions? - # (If so, life is much easier) - if not (dihedral_is_auto or - angle_is_auto1 or angle_is_auto2 or - bond_is_auto1 or bond_is_auto2 or bond_is_auto3): - - if dihedral2style[dihedral_name] == 'class2': - assert(bnames[0][1] == bnames[1][0]) - assert(bnames[1][1] == bnames[2][0]) - assert(ang_names[0][1] == ang_names[1][0]) - assert(ang_names[0][2] == ang_names[1][1]) - - # Optional: Shorten the dihedral name since some of the atom's bond names are redundant: - dih_name_abbr[dihedral_name] = EncodeInteractionName(map(EncodeAName, - anm[0:4] + - #[bnames[0][0], bnames[0][1], - # bnames[1][1], bnames[2][1]] - [anm[4],anm[5],anm[7],anm[9]]+ - #[ang_names[0][0], - # ang_names[0][1], - # ang_names[0][2], - # ang_names[1][2]] - [anm[10],anm[11],anm[12],anm[15]]), - is_auto) - - sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + - ' @atom:*,p*,b'+bnames[0][0]+',a'+ang_names[0][0]+',d'+anames[0]+',i* ' + - ' @atom:*,p*,b'+bnames[0][1]+',a'+ang_names[0][1]+',d'+anames[1]+',i* ' + - ' @atom:*,p*,b'+bnames[1][1]+',a'+ang_names[0][2]+',d'+anames[2]+',i* ' - ' @atom:*,p*,b'+bnames[2][1]+',a'+ang_names[1][2]+',d'+anames[3]+',i*' - '\n') - else: - dih_name_abbr[dihedral_name] = dihedral_name - sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + - ' @atom:*,p*,b*,a*,d'+anames[0]+',i* ' + - ' @atom:*,p*,b*,a*,d'+anames[1]+',i* ' + - ' @atom:*,p*,b*,a*,d'+anames[2]+',i* ' - ' @atom:*,p*,b*,a*,d'+anames[3]+',i*' + - '\n') - else: - # Consider "auto" interactions and "auto" atom equivalences - dih_name_abbr[dihedral_name] = dihedral_name #(full name) - sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ') - - if dihedral2style[dihedral_name] == 'class2': - - # equivalent names of atoms shared by more than one bond: - # (names ending in * mean they were unspecified for this - # dihedral interaction. By default, this is the case.) - bshared1 = 'b*' #(default. overidden below) - bshared2 = 'b*' #(default. overidden below) - abshared1 = 'ab*' #(default. overidden below) - abshared2 = 'ab*' #(default. overidden below) - - # equivalent names of atoms shared by more than one angle interaction: - # (names ending in * mean they were unspecified for this - # dihedral interaction. By default, this is the case.) - ashared1 = 'a*' #(default. overidden below) - ashared2 = 'a*' #(default. overidden below) - aac_shared1 = 'aac*' #(default. overidden below) - aae_shared1 = 'aae*' #(default. overidden below) - aac_shared2 = 'aac*' #(default. overidden below) - aae_shared2 = 'aae*' #(default. overidden below) - - if dihedral_is_auto: - d1 = d2 = d3 = d4 = 'd*' #Then, dont use regular equivalences for these atoms. - ad1 = 'ade' + anames[0] + ',adc*' #Instead use the corresponding "auto" - ad2 = 'ade*,adc*' + anames[1] #equivalence names for these atoms. - ad3 = 'ade*,adc*' + anames[1] #(There are different auto equivalence names depending upon - ad4 = 'ade' + anames[2] + ',adc*' # if the atom appears in the center (c) or end(e) of the dihedral) - else: - d1 = 'd' + anames[0] # In this case, use use (regular) equivalence names - d2 = 'd' + anames[1] # for these atoms - d3 = 'd' + anames[2] - d4 = 'd' + anames[3] - ad1 = ad2 = ad3 = ad4 = 'ade*,adc*' - - if not bond_is_auto1: - b11 = 'b' + bnames[0][0] #(bond atom equivalent name) - b12 = 'b' + bnames[0][1] #(bond atom equivalent name) - bshared1 = 'b' + bnames[0][1] #(bond atom equivalent name) - ab11 = ab12 = 'ab*' - else: - b11 = b12 = 'b*' - ab11 = 'ab' + bnames[0][0] #(auto bond atom name) - ab12 = 'ab' + bnames[0][1] #(auto bond atom name) - abshared1 = 'ab' + bnames[0][1] #(auto bond atom name) - - if not bond_is_auto2: - b21 = 'b' + bnames[1][0] #(bond atom equivalent name) - b22 = 'b' + bnames[1][1] #(bond atom equivalent name) - assert((bshared1 == 'b*') or (bshared1 == 'b' + bnames[1][0])) - bshared1 = 'b' + bnames[1][0] #(bond atom equivalent name) - assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[1][1])) - bshared2 = 'b' + bnames[1][1] #(bond atom equivalent name) - ab21 = ab22 = 'ab*' - else: - b21 = b22 = 'b*' - ab21 = 'ab' + bnames[1][0] #(auto bond atom name) - ab22 = 'ab' + bnames[1][1] #(auto bond atom name) - assert((abshared1 == 'ab*') or (abshared1 == 'ab' + bnames[1][0])) - abshared1 = 'ab' + bnames[1][0] #(auto bond atom name) - assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[1][1])) - abshared2 = 'ab' + bnames[1][1] #(auto bond atom name) - - if not bond_is_auto3: - b31 = 'b' + bnames[2][0] #(bond atom equivalent name) - b32 = 'b' + bnames[2][1] #(bond atom equivalent name) - assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[2][0])) - bshared2 = 'b' + bnames[2][0] #(bond atom equivalent name) - ab31 = ab32 = 'ab*' - else: - b31 = b32 = 'b*' - ab31 = 'ab' + bnames[2][0] #(auto bond atom name) - ab32 = 'ab' + bnames[2][1] #(auto bond atom name) - assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[2][0])) - abshared2 = 'ab' + bnames[2][0] #(auto bond atom name) - - if not angle_is_auto1: - a11 = 'a' + ang_names[0][0] #(angle atom equivalent name) - a12 = 'a' + ang_names[0][1] #(angle atom equivalent name) - a13 = 'a' + ang_names[0][2] #(angle atom equivalent name) - ashared1 = 'a' + ang_names[0][1] #(angle atom equivalent name) - ashared2 = 'a' + ang_names[0][2] #(angle atom equivalent name) - aa11 = 'aae*,aac*' - aa12 = 'aae*,aac*' - aa13 = 'aae*,aac*' - else: - a11 = a12 = a13 = 'a*' - aa11 = 'aae'+ang_names[0][0]+'aac*' #(auto angle atom name) - aa12 = 'aae*,aac'+ang_names[0][1] #(auto angle atom name) - aa13 = 'aae'+ang_names[0][2]+'aac*' #(auto angle atom name) - aac_shared1 = 'aac'+ang_names[0][1] #(auto angle atom name) - aae_shared2 = 'aae'+ang_names[0][2] #(auto angle atom name) - - if not angle_is_auto2: - a21 = 'a' + ang_names[1][0] #(angle atom equivalent name) - a22 = 'a' + ang_names[1][1] #(angle atom equivalent name) - a23 = 'a' + ang_names[1][2] #(angle atom equivalent name) - assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0])) - ashared1 = 'a' + ang_names[1][0] #(angle atom equivalent name) - assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1])) - ashared2 = 'a' + ang_names[1][1] #(angle atom equivalent name) - aa21 = 'aae*,aac*' - aa22 = 'aae*,aac*' - aa23 = 'aae*,aac*' - else: - a21 = a22 = a23 = 'a*' - aa21 = 'aae'+ang_names[1][0]+',aac*' #(auto angle atom name) - aa22 = 'aae*,aac'+ang_names[1][1] #(auto angle atom name) - aa23 = 'aae'+ang_names[1][2]+',aac*' #(auto angle atom name) - aae_shared1 = 'aae'+ang_names[1][0] #(auto angle atom name) - aac_shared2 = 'aac'+ang_names[1][1] #(auto angle atom name) - - - # print atom 1 information: - sys.stdout.write(' @atom:*,p*,'+b11+','+a11+','+d1+',i*,' + - 'ap*,aq*,'+ab11+','+aa11+',' + - ad1+',aie*,aic*') - # print atom 2 information: - sys.stdout.write(' @atom:*,p*,'+bshared1+','+ashared1+','+d2+',i*,' + - 'ap*,aq*,'+abshared1+','+aae_shared1+','+aac_shared1+',' + - ad2+',aie*,aic*') - # print atom 3 information: - sys.stdout.write(' @atom:*,p*,'+bshared2+','+ashared2+','+d3+',i*,' + - 'ap*,aq*,'+abshared2+','+aae_shared2+','+aac_shared2+',' + - ad3+',aie*,aic*') - # print atom 4 information: - sys.stdout.write(' @atom:*,p*,'+b32+','+a23+','+d4+',i*,' + - 'ap*,aq*,'+ab32+','+aa23+',' + - ad4+',aie*,aic*') - sys.stdout.write('\n') - else: - assert(dihedral_is_auto) #(so we should use "auto" equivalence names for these atoms) - sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade'+anames[0]+',adc*,aie*,aic* ' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc'+anames[1]+',aie*,aic* ' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc'+anames[2]+',aie*,aic* ' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade'+anames[3]+',adc*,aie*,aic* ' - '\n') - - - - - assert(dih_name_abbr[dihedral_name] not in dih_name_abbr_used) - dih_name_abbr_used.add(dih_name_abbr[dihedral_name]) - - sys.stdout.write(' } # end of "Data Dihedrals By Type" section\n' - '\n') - - # Print the force-field parameters for these dihedral interactions: - sys.stdout.write('\n\n' - ' # ------- Dihedral Force Field Parameters: -------\n') - sys.stdout.write(' # For an explanation of these parameters, visit:\n') - for dihedral_style in dihedral_styles: - if not (dihedral_style in dihedral_styles_selected): - continue - sys.stdout.write(' # '+dihedral_style2docs[dihedral_style]+'\n') - sys.stdout.write('\n' - ' # Syntax: \n' - ' # dihedral_coeff DihedralTypeName DihedralStyle parameters...\n\n') - sys.stdout.write('\n' - ' write_once("In Settings") {\n') - for dihedral_name in dih_names_priority_high_to_low: - anames = ['*' if x=='X' else x - for x in ExtractANames(dihedral_name)] - #if (len(anames) == 4) and dihedral2style[dihedral_name] == 'class2': - # continue - if not (dihedral2style[dihedral_name] in - dihedral_styles_selected): - continue - - # Did the user ask us to include "auto" interactions? - #if (IsAutoInteraction(dihedral_name) and - # (not include_auto_equivalences)): - # continue - # the if statement above is covered by the following: - if dihedral_name not in dih_name_abbr: - continue - - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' ' + - dihedral2params[dihedral_name] + - " # (ver=" + dihedral2ver[dihedral_name] + - ", ref=" + dihedral2ref[dihedral_name] + ")\n") - if dihedral_name in dihedral2class2_mbt: - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' mbt ' + - dihedral2class2_mbt[dihedral_name] + - " # (ver=" + dihedral2ver_mbt[dihedral_name] + - ", ref=" + dihedral2ref_mbt[dihedral_name] + ")\n") - - assert(dihedral_name in dihedral2class2_ebt) - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' ebt ' + - dihedral2class2_ebt[dihedral_name] + - " # (ver=" + dihedral2ver_ebt[dihedral_name] + - ", ref=" + dihedral2ref_ebt[dihedral_name] + ")\n") - - assert(dihedral_name in dihedral2class2_at) - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' at ' + - dihedral2class2_at[dihedral_name] + - " # (ver=" + dihedral2ver_at[dihedral_name] + - ", ref=" + dihedral2ref_at[dihedral_name] + ")\n") - - assert(dihedral_name in dihedral2class2_aat) - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' aat ' + - dihedral2class2_aat[dihedral_name] + - " # (ver=" + dihedral2ver_aat[dihedral_name] + - ", ref=" + dihedral2ref_aat[dihedral_name] + ")\n") - assert(dihedral_name in dihedral2class2_bb13) - sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ - dihedral2style[dihedral_name] + ' bb13 ' + - dihedral2class2_bb13[dihedral_name] + - " # (ver=" + dihedral2ver_bb13[dihedral_name] + - ", ref=" + dihedral2ref_bb13[dihedral_name] + ")\n") - sys.stdout.write(' } # end of dihedral_coeff commands\n' - '\n\n') - - - - - - ################# Print 4-body Improper Interactions ################## - - imp_names_priority_high_to_low = [x[0] for x in - sorted([x for x in reversed(improper2priority.items())], - key=itemgetter(1), - reverse=True)] - - imp_name_abbr = {} #optional abbreviated name for each interaction - imp_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names - - if len(imp_names_priority_high_to_low) > 0: - sys.stdout.write(" # --------------- Improper Interactions: ---------------------\n") - sys.stdout.write('\n' - '\n' - ' # -- Rules for generating (4-body) "improper" interactions: --\n' - ' # ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n') - sys.stdout.write('\n' - ' write_once("Data Impropers By Type') - if improper_symmetry_subgraph != '': - sys.stdout.write(' ('+improper_symmetry_subgraph+')') - sys.stdout.write('") {\n') - for improper_name in imp_names_priority_high_to_low: - if not (improper2style[improper_name] in - improper_styles_selected): - continue - anames = ['*' if x=='X' else x - for x in ExtractANames(improper_name)] - #if (len(anames) == 4) and improper2style[improper_name] == 'class2': - # continue - ang_names = [[a for a in map(DecodeAName, anames[4:7])], - [a for a in map(DecodeAName, anames[7:10])], - [a for a in map(DecodeAName, anames[10:13])]] - anm = [a for a in map(DecodeAName, anames)] - - improper_is_auto = IsAutoInteraction(improper_name) - if improper2style[improper_name] == 'class2': - angle_is_auto1 = IsAutoInteraction(anames[4]) - angle_is_auto2 = IsAutoInteraction(anames[7]) - angle_is_auto3 = IsAutoInteraction(anames[10]) - - if ((improper_is_auto or - angle_is_auto1 or - angle_is_auto2 or - angle_is_auto3) and - (not include_auto_equivalences)): - continue - - # Can we ignore "auto" interactions? - # (If so, life is much easier) - if not (improper_is_auto or - angle_is_auto1 or - angle_is_auto2 or - angle_is_auto3): - if improper2style[improper_name] == 'class2': - # NOTE: atom orderings here are LAMMPS implementation specific. - # http://lammps.sandia.gov/doc/improper_class2.html - #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) - #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) - #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) - assert(ang_names[0][1] == ang_names[1][1] == ang_names[2][1]) - assert(ang_names[0][0] == ang_names[1][0]) - assert(ang_names[1][2] == ang_names[2][2]) - assert(ang_names[2][0] == ang_names[0][2]) - - # Optional: Shorten the improper name since some of the atom's bond names are redundant: - imp_name_abbr[improper_name] = EncodeInteractionName(map(EncodeAName, anm[0:4] + - [ang_names[0][0], - ang_names[0][1], - ang_names[0][2], - ang_names[1][2]]), - #[anm[4],anm[5],anm[6], - #anm[9]], - improper_is_auto) - sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + - ' @atom:*,p*,b*,a'+ang_names[0][0]+',d*,i' + anames[0] + - ' @atom:*,p*,b*,a'+ang_names[0][1]+',d*,i' + anames[1] + - ' @atom:*,p*,b*,a'+ang_names[0][2]+',d*,i' + anames[2] + - ' @atom:*,p*,b*,a'+ang_names[1][2]+',d*,i' + anames[3] + - '\n') - else: - imp_name_abbr[improper_name] = improper_name - sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + - ' @atom:*,p*,b*,a*,d*,i' + anames[0] + - ' @atom:*,p*,b*,a*,d*,i' + anames[1] + - ' @atom:*,p*,b*,a*,d*,i' + anames[2] + - ' @atom:*,p*,b*,a*,d*,i' + anames[3] + - '\n') - else: - # Consider "auto" interactions and "auto" atom equivalences - imp_name_abbr[improper_name] = improper_name #(full name) - sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ') - - if improper2style[improper_name] == 'class2': - - #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) - #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) - #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) - - # default angle atom equivalence names: - ashared1 = 'a*' #(default for a1 <-> ang_names[0][0], ang_names[1][0]) - ashared2 = 'a*' #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1]) - ashared3 = 'a*' #(default for a3 <-> ang_names[2][0], ang_names[0][2]) - ashared4 = 'a*' #(default for a4 <-> ang_names[1][2], ang_names[2][2]) - - # default auto angle atom equivalence names: - aashared1 = 'aae*,aac*' #(default for a1 <-> ang_names[0][0], ang_names[1][0]) - aashared2 = 'aae*,aac*' #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1]) - aashared3 = 'aae*,aac*' #(default for a3 <-> ang_names[2][0], ang_names[0][2]) - aashared4 = 'aae*,aac*' #(default for a4 <-> ang_names[1][2], ang_names[2][2]) - - if improper_is_auto: - i1 = i2 = i3 = i4 = 'i*' #Then, dont use regular equivalences for these atoms. - ai1 = 'aie' + anames[0] + ',aic*' #Instead use the corresponding "auto" equivalence names - ai2 = 'aie*,aic*' + anames[1] #for these atoms. (There are different auto equivalence names depending - ai3 = 'aie' + anames[2] + ',aic*' #on if the atom appears in the center (c) or end(e) - ai4 = 'aie' + anames[3] + ',aic*' - else: - i1 = 'i' + anames[0] #In this case, use use (regular) equivalence names - i2 = 'i' + anames[1] #for these atoms - i3 = 'i' + anames[2] - i4 = 'i' + anames[3] - ai1 = ai2 = ai3 = 'aie*,aic*' - - #For reference, LAMMPS-specific atom ordering: - #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) - #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) - #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) - if not angle_is_auto1: - ashared1 = 'a' + ang_names[0][0] - ashared2 = 'a' + ang_names[0][1] - ashared3 = 'a' + ang_names[0][2] - else: - aashared1 = 'aae' + ang_names[0][0] + ',aac*' - aashared2 = 'aae*,aac' + ang_names[0][1] - aashared3 = 'aae' + ang_names[0][2] + ',aac*' - - #For reference, LAMMPS-specific atom ordering: - #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) - #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) - #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) - if not angle_is_auto2: - assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0])) - ashared1 = 'a' + ang_names[1][0] - assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1])) - ashared2 = 'a' + ang_names[1][1] - ashared4 = 'a' + ang_names[1][2] - else: - assert((aashared1 == 'aae*,aac*') or (aashared1 == 'aae' + ang_names[1][0] + ',aac*')) - aashared1 = 'aae' + ang_names[1][0] + ',aac*' - assert((aashared2 == 'aae*,aac*') or (aashared2 == 'aae*,aac' + ang_names[1][1])) - aashared2 = 'aae*,aac' + ang_names[1][1] - aashared4 = 'aae' + ang_names[1][2] + ',aac*' - - #For reference, LAMMPS-specific atom ordering: - #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) - #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) - #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) - if not angle_is_auto3: - assert((ashared3 == 'a*') or (ashared3 == 'a' + ang_names[2][0])) - ashared3 = 'a' + ang_names[2][0] - assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[2][1])) - ashared2 = 'a' + ang_names[2][1] - assert((ashared4 == 'a*') or (ashared4 == 'a' + ang_names[2][2])) - ashared4 = 'a' + ang_names[2][2] - else: - assert((aashared3 == 'aae*,aac*') or (aashared3 == 'aae' + ang_names[2][0] + ',aac*')) - aashared3 = 'aae' + ang_names[2][0] + ',aac*' - assert((aashared2 == 'aae*,aac*') or (aashared2 == 'aae*,aac' + ang_names[2][1])) - aashared2 = 'aae*,aac' + ang_names[2][1] - assert((aashared4 == 'aae*,aac*') or (aashared4 == 'aae' + ang_names[2][2] + ',aac*')) - aashared4 = 'aae' + ang_names[2][2] + ',aac*' - - # print atom 1 information: - sys.stdout.write(' @atom:*,p*,b*,'+ashared1+',d*,'+i1+','+ - 'ap*,aq*,ab*,'+aashared1+',ad*,'+ai1) - # print atom 2 information: - sys.stdout.write(' @atom:*,p*,b*,'+ashared2+',d*,'+i2+','+ - 'ap*,aq*,ab*,'+aashared2+',ad*,'+ai2) - # print atom 3 information: - sys.stdout.write(' @atom:*,p*,b*,'+ashared3+',d*,'+i3+','+ - 'ap*,aq*,ab*,'+aashared3+',ad*,'+ai3) - # print atom 4 information: - sys.stdout.write(' @atom:*,p*,b*,'+ashared4+',d*,'+i4+','+ - 'ap*,aq*,ab*,'+aashared4+',ad*,'+ai4) - sys.stdout.write('\n') - else: - sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[0]+',aic*' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie*,aic'+anames[1]+ - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[2]+',aic*' - ' @atom:*,p*,b*,d*,i*,' + - 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[3]+',aic*' - '\n') - - assert(imp_name_abbr[improper_name] not in imp_name_abbr_used) - imp_name_abbr_used.add(imp_name_abbr[improper_name]) - - - - - sys.stdout.write(' } # end of "Data Impropers By Type" section\n' - '\n') - - # Print the force-field parameters for these improper interactions: - sys.stdout.write('\n\n' - ' # ------- Improper Force Field Parameters: -------\n') - sys.stdout.write(' # For an explanation of these parameters, visit:\n') - for improper_style in improper_styles: - if not (improper_style in improper_styles_selected): - continue - sys.stdout.write(' # '+improper_style2docs[improper_style]+'\n') - sys.stdout.write('\n' - '# Syntax: \n' - ' # improper_coeff ImproperTypeName ImproperStyle parameters...\n\n') - sys.stdout.write('\n' - ' write_once("In Settings") {\n') - for improper_name in imp_names_priority_high_to_low: - anames = ['*' if x=='X' else x - for x in ExtractANames(improper_name)] - #if (len(anames) == 4) and improper2style[improper_name] == 'class2': - # continue - # Optional: Shorten the angle name since some of the bnames are redundant: - - is_auto = IsAutoInteraction(improper_name) - - if not (improper2style[improper_name] in - improper_styles_selected): - continue - - # Did the user ask us to include "auto" interactions? - #if (IsAutoInteraction(improper_name) and - # (not include_auto_equivalences)): - # continue - # the if statement above is covered by the following: - if improper_name not in imp_name_abbr: - continue - - sys.stdout.write(' improper_coeff @improper:'+imp_name_abbr[improper_name]+' '+ - improper2style[improper_name] + ' ' + - improper2params[improper_name] + - " # (ver=" + improper2ver[improper_name] + - ", ref=" + improper2ref[improper_name] + ")\n") - if improper_name in improper2class2_aa: - sys.stdout.write(' improper_coeff @improper:'+imp_name_abbr[improper_name]+' '+ - improper2style[improper_name] + ' aa ' + - improper2class2_aa[improper_name] + - " # (ver=" + improper2ver_aa[improper_name] + - ", ref=" + improper2ref[improper_name] + ")\n") - sys.stdout.write(' } # end of improper_coeff commands\n' - '\n\n') - - - - sys.stdout.write('\n\n\n\n' - ' # -------------------- Select LAMMPS style(s) ------------------\n' - '\n') - - - sys.stdout.write('\n' - ' # LAMMPS supports many different kinds of bonded and non-bonded\n' - ' # interactions which can be selected at run time. Eventually\n' - ' # we must inform LAMMPS which of them we will need. We specify\n' - ' # this in the "In Init" section: \n\n') - - sys.stdout.write(' write_once("In Init") {\n') - sys.stdout.write(' units real\n') - sys.stdout.write(' atom_style full\n') - - if len(bond_styles) > 0: - sys.stdout.write(' bond_style hybrid') - for bond_style in bond_styles: - if not (bond_style in bond_styles_selected): - continue - sys.stdout.write(' ' + bond_style) - sys.stdout.write('\n') - for bond_style in bond_styles: - if not (bond_style in bond_styles_selected): - continue - sys.stdout.write(' # '+bond_style2docs[bond_style]+'\n') - sys.stdout.write('\n') - - if len(angle_styles) > 0: - sys.stdout.write(' angle_style hybrid') - for angle_style in angle_styles: - if not (angle_style in angle_styles_selected): - continue - sys.stdout.write(' ' + angle_style) - sys.stdout.write('\n') - for angle_style in angle_styles: - if not (angle_style in angle_styles_selected): - continue - sys.stdout.write(' # '+angle_style2docs[angle_style]+'\n') - sys.stdout.write('\n') - - if len(dihedral_styles) > 0: - sys.stdout.write(' dihedral_style hybrid') - for dihedral_style in dihedral_styles: - if not (dihedral_style in dihedral_styles_selected): - continue - sys.stdout.write(' ' + dihedral_style) - sys.stdout.write('\n') - for dihedral_style in dihedral_styles: - if not (dihedral_style in dihedral_styles_selected): - continue - sys.stdout.write(' # '+dihedral_style2docs[dihedral_style]+'\n') - sys.stdout.write('\n') - - if len(improper_styles) > 0: - sys.stdout.write(' improper_style hybrid') - for improper_style in improper_styles: - if not (improper_style in improper_styles_selected): - continue - sys.stdout.write(' ' + improper_style) - sys.stdout.write('\n') - for improper_style in improper_styles: - if not (improper_style in improper_styles_selected): - continue - sys.stdout.write(' # '+improper_style2docs[improper_style]+'\n') - sys.stdout.write('\n') - - if len(pair_styles) > 0: - sys.stdout.write(' pair_style hybrid') - for pair_style in pair_styles: - if not (pair_style in pair_styles_selected): - continue - sys.stdout.write(' ' + pair_style + - ' ' + pair_style_args[pair_style]) - sys.stdout.write('\n') - for pair_style in pair_styles: - sys.stdout.write(' # '+pair_style2docs[pair_style]+'\n') - sys.stdout.write('\n') - - sys.stdout.write(' pair_modify mix ' + pair_mixing_style + '\n') - sys.stdout.write(' ' + special_bonds_command + '\n') - sys.stdout.write(' ' + kspace_style + '\n') - sys.stdout.write(' } #end of init parameters\n\n') - sys.stdout.write('} # ' + ffname + '\n\n') - - - sys.stdout.write("#\n" - "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n") - sys.stdout.write("# " + special_bonds_command + "\n") - sys.stdout.write("# (See http://lammps.sandia.gov/doc/special_bonds.html for details)\n") - - #sys.stderr.write(' done.\n') - - - if len(lines_templates) > 0: - sys.stdout.write('\n\n\n\n' - '# ---- templates from the original .frc file used for atom type selection: ---\n') - for line in lines_templates: - sys.stdout.write('# '+line) - - if len(lines_references) > 0: - sys.stdout.write('\n\n\n\n' - '# ---- references from the original .frc file: ----\n\n') - for ref_number,lines in sorted(lines_references.items()): - sys.stdout.write('# reference '+str(ref_number)+'\n') - for line in lines: - sys.stdout.write('# '+line) - sys.stdout.write('\n') - - - if len(lines_warnings) > 0: - sys.stdout.write('\n\n\n\n' - '# ---- additional warnings: ----\n') - for line in lines_warnings: - sys.stdout.write(line) - - - if filename_in != '': - file_in.close() - - - - - except InputError as err: - sys.stderr.write('\n\n' + str(err) + '\n') - sys.exit(1) - - - -if __name__ == '__main__': - main() diff --git a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py deleted file mode 100755 index c5bf317e52..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py +++ /dev/null @@ -1,746 +0,0 @@ -#! /usr/bin/env python - -""" -This standalone python script can be used to convert the force-fields -distributed with TINKER (".prm" files) into moltemplate (".lt") format. - -This script has only been tested with the OPLSAA force field (oplsaa.prm). -The full list of force-field files distributed with TINKER is available at: -http://dasher.wustl.edu/tinker/distribution/params - -Other TINKER compatible force fields may not work. (One reason for this is that -some force fields require features, such as point-dipole polarizability, which, -to my knowledge, have not yet been implemented in LAMMPS as of 2017-2-01.) - -""" - - -__author__ = 'Jason Lambert and Andrew Jewett' -# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu and others) -__version__ = '0.3.2' -__date__ = '2018-6-15' - - -import sys -import os -from sets import Set -from operator import itemgetter - - -g_program_name = __file__.split('/')[-1] - - -doc_msg = \ - "Typical Usage:\n\n" + \ - " " + g_program_name + " -name OPLS < oplsaa.prm > oplsaa.lt\n\n" + \ - " where \"oplsaa.prm\" is a force-field file downloaded from the TINKER website,\n" + \ - " \"oplsaa.lt\" is the corresponding file converted into moltemplate (.lt) format.\n" + \ - " and \"OPLS\" is the name that future moltemplate users will use to refer to\n" + \ - " this force-field (optional).\n" + \ - "Optional Arguments\n" + \ - " -name FORCEFIELDNAME # Give the force-field a name (recommended)\n" + \ - " -file FILE_NAME # Read force field parameters from a file\n" + \ - " -url URL # Read force field parameters from a file online\n" + \ - " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \ - " -hybrid # Optional LAMMPS \"hybrid\" style compatibility\n" + \ - " -zeropad N # Optional zero-padding for bonded interactions\n" - - -def SplitQuotedString(string, - quotes='\'\"', - delimiters=' \t\r\f\n', - escape='\\', - comment_char='#'): - tokens = [] - token = '' - reading_token = True - escaped_state = False - quote_state = None - for c in string: - - if (c in comment_char) and (not escaped_state) and (quote_state == None): - tokens.append(token) - return tokens - - elif (c in delimiters) and (not escaped_state) and (quote_state == None): - if reading_token: - tokens.append(token) - token = '' - reading_token = False - - elif c in escape: - if escaped_state: - token += c - reading_token = True - escaped_state = False - else: - escaped_state = True - # and leave c (the '\' character) out of token - elif (c in quotes) and (not escaped_state): - if (quote_state != None): - if (c == quote_state): - quote_state = None - else: - quote_state = c - token += c - reading_token = True - else: - if (c == 'n') and (escaped_state == True): - c = '\n' - elif (c == 't') and (escaped_state == True): - c = '\t' - elif (c == 'r') and (escaped_state == True): - c = '\r' - elif (c == 'f') and (escaped_state == True): - c = '\f' - token += c - reading_token = True - escaped_state = False - - if len(string) > 0: - tokens.append(token) - return tokens - - -def RemoveOuterQuotes(text, quotes='\"\''): - if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])): - return text[1:-1] - else: - return text - - - -def main(): - try: - sys.stderr.write(g_program_name + ", version " + - __version__ + ", " + __date__ + "\n") - if sys.version < '2.6': - raise Exception('Error: Using python ' + sys.version + '\n' + - ' Alas, your version of python is too old.\n' - ' You must upgrade to a newer version of python (2.6 or later).') - - if sys.version < '2.7': - from ordereddict import OrderedDict - else: - from collections import OrderedDict - - if sys.version > '3': - import io - else: - import cStringIO - - # defaults: - ffname = "TINKER_FORCE_FIELD" - type_subset = Set([]) - filename_in = "" - file_in = sys.stdin - pair_style_name = "lj/cut/coul/long" - pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html" - bond_style_name = "harmonic" - bond_style_link = "http://lammps.sandia.gov/doc/bond_harmonic.html" - angle_style_name = "harmonic" - angle_style_link = "http://lammps.sandia.gov/doc/angle_harmonic.html" - dihedral_style_name = "fourier" - dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_fourier.html" - improper_style_name = "harmonic" - improper_style_link = "http://lammps.sandia.gov/doc/improper_harmonic.html" - #improper_style_name = "cvff" - #improper_style_link = "http://lammps.sandia.gov/doc/improper_cvff.html" - special_bonds_command = "special_bonds lj/coul 0.0 0.0 0.5" - mixing_style = "geometric" - use_hybrid = False - contains_united_atoms = False - zeropad_ffid = 1 - - argv = [arg for arg in sys.argv] - - i = 1 - - while i < len(argv): - - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - - if argv[i] == '-atoms': - if i + 1 >= len(argv): - raise Exception('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n' - ' which contains a space-delimited list of of a subset of atom types\n' - ' you want to use from the original force-field.\n' - ' Make sure you enclose the entire list in quotes.\n') - type_subset = Set(argv[i + 1].strip('\"\'').strip().split()) - del argv[i:i + 2] - - elif argv[i] == '-name': - if i + 1 >= len(argv): - raise Exception( - 'Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n') - ffname = argv[i + 1] - del argv[i:i + 2] - - elif argv[i] in ('-file', '-in-file'): - if i + 1 >= len(argv): - raise Exception( - 'Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n') - filename_in = argv[i + 1] - try: - file_in = open(filename_in, 'r') - except IOError: - sys.stderr.write('Error: Unable to open file\n' - ' \"' + filename_in + '\"\n' - ' for reading.\n') - sys.exit(1) - del argv[i:i + 2] - - elif argv[i] == '-dihedral-style': - if i + 1 >= len(argv): - raise Exception( - 'Error: ' + argv[i] + ' flag should be followed by either \"opls\" or \"fourier\"\n') - dihedral_style_name = argv[i + 1] - if dihedral_style_name == "fourier": - dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_fourier.html" - if dihedral_style_name == "opls": - dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_opls.html" - else: - raise Exception( - 'Error: ' + argv[i] + ' ' + dihedral_style_name + ' not supported.\n') - del argv[i:i + 2] - - elif argv[i] in ('-url', '-in-url'): - import urllib2 - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n' - - ' a TINKER file containing force-field information.\n') - url = argv[i + 1] - try: - request = urllib2.Request(url) - file_in = urllib2.urlopen(request) - except urllib2.URLError: - sys.stdout.write("Error: Unable to open link:\n" + url + "\n") - sys.exit(1) - del argv[i:i + 2] - - elif argv[i] == '-hybrid': - use_hybrid = True - del argv[i:i + 1] - - elif (argv[i] == '-zeropad' or argv[i] == '-zero-pad'): - if (i + 1 >= len(argv)) or (argv[i+1][1:] == '-'): - raise Exception( - 'Error: ' + argv[i] + ' flag should be followed by a positive integer\n') - zeropad_ffid = int(argv[i+1]) - del argv[i:i + 2] - - elif argv[i] in ('-help', '--help', '-?', '--?'): - sys.stderr.write(doc_msg) - sys.exit(0) - del argv[i:i + 1] - - else: - i += 1 - - if len(argv) != 1: - raise Exception('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) + - '\n\n' + doc_msg) - - #sys.stderr.write("Reading parameter file...\n") - - lines = file_in.readlines() - - atom2charge = OrderedDict() # lookup charge from atom type - atom2mass = OrderedDict() # lookup mass from atom type - atom2vdw_e = OrderedDict() # lookup Lennard-Jones "epsilon" parameter - atom2vdw_s = OrderedDict() # lookup Lennard-Jones "sigma" parameter - atom2descr = OrderedDict() - atom2ffid = OrderedDict() # lookup force-field-ID from atom type - # force-field-ID is an id number/string used to assign - # bonds, angles, dihedrals, and impropers. - - bonds_by_type = OrderedDict() # lookup bond parameters by force-field-ID - angles_by_type = OrderedDict() # lookup angle parameters by force-field-ID - dihedrals_by_type = OrderedDict() # lookup dihedral parameters by force-field-ID - impropers_by_type = OrderedDict() # lookup improper parameters by force-field-ID - lines_ureybrad = [] - lines_biotype = [] - - for iline in range(0, len(lines)): - line = lines[iline] - tokens = SplitQuotedString(line.strip(), - comment_char='#') - - if (len(tokens) > 1) and (tokens[0] == 'atom'): - tokens = map(RemoveOuterQuotes, - SplitQuotedString(line.strip(), - comment_char='')) - if (len(tokens) > 6): - if ((len(type_subset) == 0) or (tokens[1] in type_subset)): - atom2ffid[tokens[1]] = tokens[2] - #atom2mass[tokens[1]] = float(tokens[6]) - # Some atoms in oplsaa.prm have zero mass. Unfortunately this - # causes LAMMPS to crash, even if these atoms are never used, - # so I give the mass a non-zero value instead. - atom2mass[tokens[1]] = max(float(tokens[6]), 1e-30) - atom2descr[tokens[1]] = tokens[4] - if tokens[4].find('(UA)') != -1: - contains_united_atoms = True - else: - raise Exception('Error: Invalid atom line:\n' + line) - elif (len(tokens) > 2) and (tokens[0] == 'charge'): - if ((len(type_subset) == 0) or (tokens[1] in type_subset)): - atom2charge[tokens[1]] = float(tokens[2]) - elif (len(tokens) > 3) and (tokens[0] == 'vdw'): - if ((len(type_subset) == 0) or (tokens[1] in type_subset)): - atom2vdw_e[tokens[1]] = float(tokens[3]) # "epsilon" - atom2vdw_s[tokens[1]] = float(tokens[2]) # "sigma" - elif (len(tokens) > 4) and (tokens[0] == 'bond'): - k = float(tokens[3]) - r0 = float(tokens[4]) - bonds_by_type[tokens[1].rjust(zeropad_ffid,'0'), - tokens[2].rjust(zeropad_ffid,'0')] = (k, r0) - elif (len(tokens) > 5) and (tokens[0] == 'angle'): - k = float(tokens[4]) - angle0 = float(tokens[5]) - angles_by_type[tokens[1].rjust(zeropad_ffid,'0'), - tokens[2].rjust(zeropad_ffid,'0'), - tokens[3].rjust(zeropad_ffid,'0')] = (k, angle0) - elif (len(tokens) > 11) and (tokens[0] == 'torsion'): - if dihedral_style_name == 'fourier': - # http://lammps.sandia.gov/doc/dihedral_fourier.html - m = (len(tokens) - 5) / 3 - K = [0.0 for i in range(0, m)] - n = [0.0 for i in range(0, m)] - d = [0.0 for i in range(0, m)] - for i in range(0, m): - K[i] = float(tokens[5 + 3 * i]) - d[i] = float(tokens[5 + 3 * i + 1]) - n[i] = float(tokens[5 + 3 * i + 2]) - dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'), - tokens[2].rjust(zeropad_ffid,'0'), - tokens[3].rjust(zeropad_ffid,'0'), - tokens[4].rjust(zeropad_ffid,'0')] = (K, n, d) - elif dihedral_style_name == 'opls': - # http://lammps.sandia.gov/doc/dihedral_opls.html - K1 = float(tokens[5]) - K2 = float(tokens[8]) - K3 = float(tokens[11]) - K4 = 0.0 - if len(tokens) > 14: - K4 = float(tokens[14]) - if ((float(tokens[6]) != 0.0) or (float(tokens[7]) != 1.0) or - (float(tokens[9]) not in (180.0, -180.0)) or (float(tokens[10]) != 2.0) or - (float(tokens[12]) != 0.0) or (float(tokens[13]) != 3.0) or - ((K4 != 0.0) and - ((len(tokens) <= 16) or - (float(tokens[15]) not in (180.0, -180.0)) or - (float(tokens[16]) != 4.0)))): - raise Exception("Error: This parameter file is incompatible with -dihedral-style \"" + dihedral_style_name + "\"\n" + - " (See line number " + str(iline + 1) + " of parameter file.)\n") - dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'), - tokens[2].rjust(zeropad_ffid,'0'), - tokens[3].rjust(zeropad_ffid,'0'), - tokens[4].rjust(zeropad_ffid,'0')] = (K1, K2, K3, K4) - else: - assert(False) - - elif (len(tokens) > 7) and (tokens[0] == 'imptors'): - k = float(tokens[5]) - angle0 = float(tokens[6]) - multiplicity = float(tokens[7]) - impropers_by_type[tokens[1].rjust(zeropad_ffid,'0'), - tokens[2].rjust(zeropad_ffid,'0'), - tokens[3].rjust(zeropad_ffid,'0'), - tokens[4].rjust(zeropad_ffid,'0')] = (k / multiplicity, angle0) - elif ((len(tokens) > 0) and (tokens[0] == 'biotype')): - # I'm not sure what to do with these, so I'll store them for now and - # append them as comments to the .lt file generated by the program. - lines_biotype.append(line.rstrip()) - elif ((len(tokens) > 0) and (tokens[0] == 'ureybrad')): - # I'm not sure what to do with these, so I'll store them for now and - # append them as comments to the .lt file generated by the program. - lines_ureybrad.append(line.rstrip()) - elif ((len(tokens) > 1) and (tokens[0] == 'radiusrule')): - if tokens[1] == 'GEOMETRIC': - mixing_style = 'geometric' - elif tokens[1] == 'ARITHMETIC': - mixing_style = 'arithmetic' - else: - raise Exception("Error: Unrecognized mixing style: " + tokens[1] + ", found here:\n" + - line) - elif ((len(tokens) > 1) and (tokens[0] == 'epsilonrule')): - if tokens[1] != 'GEOMETRIC': - raise Exception("Error: As of 2016-9-21, LAMMPS only supports GEOMETRIC mixing of energies\n" + - " This force field simply cannot be used with LAMMPS in a general way.\n" + - " One way around this is to manually change the \"epsilonrule\" back to\n" + - " GEOMETRIC, and limit the number of atom types considered by this\n" + - " program by using the -atoms \"LIST OF ATOMS\" argument,\n" + - " to only include the atoms you care about, and then explicitly\n" + - " define pair_coeffs for all possible pairs of these atom types.\n" + - " If this is a popular force-field, then lobby the LAMMPS developers\n" + - " to consider alternate mixing rules.\n\n" + - "The offending line from the file is line number " + str(iline) + ":\n" + - line + "\n") - - # Zero-pad the atom2ffid values so that they have the same number - # of digits. This is usually not necessary, but it can be helpful - # to remove uncertainty about the meaning of '4*' which could - # pattern match with '4', '4L', '47', '47L'... If you replace '4' - # with '04', '04*' becomes distinguishable from '47*'. - # This can be useful if you want to augment the force field later, - # (for example, adding additional atoms to the LOPLSAA variant of OPLSAA) - - for k in atom2ffid.keys(): - atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid, '0') - - # Horrible hack: for LOPLSAA, uncomment the next 3 lines: - #ki = atom2ffid[k].find('L') - #if ki!=-1: - # atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid + len(atom2ffid[k]) - ki, '0') - - - #sys.stderr.write(" done.\n") - #sys.stderr.write("Converting to moltemplate format...\n") - - - system_is_charged = False - for atom_type in atom2charge: - if atom2charge[atom_type] != 0.0: - system_is_charged = True - - if system_is_charged: - pair_style_name = "lj/cut/coul/long" - pair_style_params = "10.0 10.0" - kspace_style = " kspace_style pppm 0.0001\n" - pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html" - else: - pair_style_name = "lj/cut" - pair_style_params = "10.0" - kspace_style = "" - pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html" - - pair_style_command = " pair_style " + ("hybrid " if use_hybrid else "") + \ - pair_style_name + " " + pair_style_params + "\n" - - sys.stdout.write("# This file was generated automatically using:\n") - sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n") - if contains_united_atoms: - sys.stdout.write("#\n" - "# WARNING: Many of these atoms are probably UNITED-ATOM (UA) atoms.\n" - "# The hydrogen atoms have been absorbed into the heavy atoms, and the\n" - "# force-field modified accordingly. Do not mix with ordinary atoms.\n") - sys.stdout.write("#\n" - "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n") - sys.stdout.write("# " + special_bonds_command + "\n") - sys.stdout.write( - "# (See http://lammps.sandia.gov/doc/special_bonds.html for details)\n") - if len(lines_ureybrad) > 0: - sys.stdout.write("#\n" - "# WARNING: All Urey-Bradley interactions have been IGNORED including:\n") - sys.stdout.write("# ffid1 ffid2 ffid3 K r0\n# ") - sys.stdout.write("\n# ".join(lines_ureybrad)) - sys.stdout.write("\n\n") - sys.stdout.write("\n\n") - sys.stdout.write(ffname + " {\n\n") - - sys.stdout.write(" # Below we will use lammps \"set\" command to assign atom charges\n" - " # by atom type. http://lammps.sandia.gov/doc/set.html\n\n") - - sys.stdout.write(" write_once(\"In Charges\") {\n") - for atype in atom2mass: - assert(atype in atom2descr) - sys.stdout.write(" set type @atom:" + atype + " charge " + str(atom2charge[atype]) + - " # \"" + atom2descr[atype] + "\"\n") - sys.stdout.write(" } #(end of atom partial charges)\n\n\n") - - - sys.stdout.write(" write_once(\"Data Masses\") {\n") - for atype in atom2mass: - sys.stdout.write(" @atom:" + atype + " " + str(atom2mass[atype]) + "\n") - sys.stdout.write(" } #(end of atom masses)\n\n\n") - - - sys.stdout.write(" # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n" - " # Each type of atom has a separate ID used for looking up bond parameters\n" - " # and a separate ID for looking up 3-body angle interaction parameters\n" - " # and a separate ID for looking up 4-body dihedral interaction parameters\n" - " # and a separate ID for looking up 4-body improper interaction parameters\n" - #" # (This is because there are several different types of sp3 carbon atoms\n" - #" # which have the same torsional properties when within an alkane molecule,\n" - #" # for example. If they share the same dihedral-ID, then this frees us\n" - #" # from being forced define separate dihedral interaction parameters\n" - #" # for all of them.)\n" - " # The complete @atom type name includes ALL of these ID numbers. There's\n" - " # no need to force the end-user to type the complete name of each atom.\n" - " # The \"replace\" command used below informs moltemplate that the short\n" - " # @atom names we have been using abovee are equivalent to the complete\n" - " # @atom names used below:\n\n") - - for atype in atom2ffid: - ffid = atype + "_ffid" + atom2ffid[atype] - sys.stdout.write(" replace{ @atom:" + atype + - " @atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " }\n") - sys.stdout.write("\n\n\n\n") - - - sys.stdout.write(" # --------------- Non-Bonded interactions: ---------------------\n" - " # " + pair_style_link + "\n" - " # Syntax:\n" - " # pair_coeff AtomType1 AtomType2 " + - ("PairStyleName " if use_hybrid else "") + - "parameters...\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - for atype in atom2vdw_e: - assert(atype in atom2vdw_s) - if not (atype in atom2ffid): - continue - - sys.stdout.write(" pair_coeff " + - "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[ - atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " - "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " + - (pair_style_name if use_hybrid else "") + - " " + str(atom2vdw_e[atype]) + - " " + str(atom2vdw_s[atype]) + "\n") - sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n") - - - sys.stdout.write(" # ------- Bonded Interactions: -------\n" - " # " + bond_style_link + "\n" - " # Syntax: \n" - " # bond_coeff BondTypeName " + - ("BondStyleName " if use_hybrid else "") + - "parameters...\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - for btype in bonds_by_type: - ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X" - (k, r0) = bonds_by_type[btype] - sys.stdout.write(" bond_coeff @bond:" + ffid1 + "_" + ffid2 + " " + - (bond_style_name if use_hybrid else "") + - " " + str(k) + " " + str(r0) + "\n") - sys.stdout.write(" } #(end of bond_coeffs)\n\n") - - sys.stdout.write(" # Rules for assigning bond types by atom type:\n" - " # BondTypeName AtomType1 AtomType2\n" - " # (* = wildcard)\n\n") - - sys.stdout.write(" write_once(\"Data Bonds By Type\") {\n") - for btype in bonds_by_type: - ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X" - sys.stdout.write(" @bond:" + ffid1 + "_" + ffid2) - ffid1 = "@atom:*_b" + btype[0] + \ - "*_a*_d*_i*" if btype[0] != ("0"*zeropad_ffid) else "@atom:*" - ffid2 = "@atom:*_b" + btype[1] + \ - "*_a*_d*_i*" if btype[1] != ("0"*zeropad_ffid) else "@atom:*" - sys.stdout.write(" " + ffid1 + " " + ffid2 + "\n") - sys.stdout.write(" } #(end of bonds by type)\n\n\n\n\n") - - - sys.stdout.write(" # ------- Angle Interactions: -------\n" - " # " + angle_style_link + "\n" - " # Syntax: \n" - " # angle_coeff AngleTypeName "+ - ("AngleStyleName " if use_hybrid else "") + - "parameters...\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - for atype in angles_by_type: - ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X" - (k, angle0) = angles_by_type[atype] - sys.stdout.write(" angle_coeff @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3 + " " + - (angle_style_name if use_hybrid else "") + - " " + str(k) + " " + str(angle0) + "\n") - sys.stdout.write(" } #(end of angle_coeffs)\n\n") - - - sys.stdout.write(" # Rules for creating angle interactions according to atom type:\n" - " # AngleTypeName AtomType1 AtomType2 AtomType3\n" - " # (* = wildcard)\n\n") - - sys.stdout.write(" write_once(\"Data Angles By Type\") {\n") - for atype in angles_by_type: - ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X" - sys.stdout.write(" @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3) - ffid1 = "@atom:*_b*_a" + atype[0] + \ - "*_d*_i*" if atype[0] != ("0"*zeropad_ffid) else "@atom:*" - ffid2 = "@atom:*_b*_a" + atype[1] + \ - "*_d*_i*" if atype[1] != ("0"*zeropad_ffid) else "@atom:*" - ffid3 = "@atom:*_b*_a" + atype[2] + \ - "*_d*_i*" if atype[2] != ("0"*zeropad_ffid) else "@atom:*" - sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + "\n") - sys.stdout.write(" } #(end of angles by type)\n\n\n\n\n") - - - sys.stdout.write(" # ----------- Dihedral Interactions: ------------\n" - " # " + dihedral_style_link + "\n" - " # Syntax:\n" - " # dihedral_coeff DihedralTypeName " + - ("DihedralStyleName " if use_hybrid else "") + - "parameters...\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - for dtype in dihedrals_by_type: - ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X" - ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X" - sys.stdout.write(" dihedral_coeff @dihedral:" + - ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " + - (dihedral_style_name if use_hybrid else "") + - " ") - if dihedral_style_name == 'fourier': - # http://lammps.sandia.gov/doc/dihedral_fourier.html - (K, n, d) = dihedrals_by_type[dtype] - m = len(K) - assert((m == len(n)) and (m == len(d))) - sys.stdout.write(str(m)) - for i in range(0, m): - sys.stdout.write(" " + str(K[i]) + - " " + str(n[i]) + " " + str(d[i])) - sys.stdout.write("\n") - elif dihedral_style_name == 'opls': - # http://lammps.sandia.gov/doc/dihedral_opls.html - (K1, K2, K3, K4) = dihedrals_by_type[dtype] - sys.stdout.write(str(K1) + " " + str(K2) + " " + - str(K3) + " " + str(K4) + "\n") - else: - assert(False) - sys.stdout.write(" } #(end of dihedral_coeffs)\n\n") - - - sys.stdout.write(" # Rules for creating dihedral interactions according to atom type:\n" - " # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4\n" - " # (* = wildcard)\n\n") - - sys.stdout.write(" write_once(\"Data Dihedrals By Type\") {\n") - for dtype in dihedrals_by_type: - ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X" - ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X" - sys.stdout.write(" @dihedral:" + - ffid1 + "_" + ffid2 + "_" + - ffid3 + "_" + ffid4) - ffid1 = "@atom:*_b*_a*_d" + dtype[0] + \ - "*_i*" if dtype[0] != ("0"*zeropad_ffid) else "@atom:*" - ffid2 = "@atom:*_b*_a*_d" + dtype[1] + \ - "*_i*" if dtype[1] != ("0"*zeropad_ffid) else "@atom:*" - ffid3 = "@atom:*_b*_a*_d" + dtype[2] + \ - "*_i*" if dtype[2] != ("0"*zeropad_ffid) else "@atom:*" - ffid4 = "@atom:*_b*_a*_d" + dtype[3] + \ - "*_i*" if dtype[3] != ("0"*zeropad_ffid) else "@atom:*" - - sys.stdout.write(" " + ffid1 + " " + ffid2 + - " " + ffid3 + " " + ffid4 + "\n") - sys.stdout.write(" } #(end of dihedrals by type)\n\n\n\n\n") - - - sys.stdout.write(" # ---------- Improper Interactions: ----------\n" - " # " + improper_style_link + "\n" - " # Syntax:\n" - " # improper_coeff ImproperTypeName " + - ("ImproperStyleName " if use_hybrid else "") + - "parameters\n\n") - - sys.stdout.write(" write_once(\"In Settings\") {\n") - for itype in impropers_by_type: - ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X" - ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X" - (k, angle0) = impropers_by_type[itype] - sys.stdout.write(" improper_coeff @improper:" + - ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " + - (improper_style_name if use_hybrid else "") + - " " + str(k) + " " + str(angle0) + "\n") - sys.stdout.write(" } #(end of improper_coeffs)\n\n") - - - sys.stdout.write(" # Rules for creating improper interactions according to atom type:\n" - " # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4\n" - " # (* = wildcard)\n") - - sys.stdout.write(" write_once(\"Data Impropers By Type (opls_imp.py)\") {\n") - for itype in impropers_by_type: - ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X" - ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X" - ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X" - ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X" - sys.stdout.write(" @improper:" + - ffid1 + "_" + ffid2 + "_" + - ffid3 + "_" + ffid4) - ffid1 = "@atom:*_b*_a*_d*_i" + itype[0]+"*" if itype[0] != ("0"*zeropad_ffid) else "@atom:*" - ffid2 = "@atom:*_b*_a*_d*_i" + itype[1]+"*" if itype[1] != ("0"*zeropad_ffid) else "@atom:*" - ffid3 = "@atom:*_b*_a*_d*_i" + itype[2]+"*" if itype[2] != ("0"*zeropad_ffid) else "@atom:*" - ffid4 = "@atom:*_b*_a*_d*_i" + itype[3]+"*" if itype[3] != ("0"*zeropad_ffid) else "@atom:*" - sys.stdout.write(" " + ffid1 + " " + ffid2 + - " " + ffid3 + " " + ffid4 + "\n") - sys.stdout.write(" } #(end of impropers by type)\n\n\n\n\n") - - sys.stdout.write(" # -------- (descriptive comment) --------\n") - sys.stdout.write(" # ---- biologically relevant atom types: ----\n # ") - sys.stdout.write("\n # ".join(lines_biotype)) - sys.stdout.write("\n # ---------- (end of comment) ----------\n") - sys.stdout.write("\n\n\n\n") - - - sys.stdout.write(" # LAMMPS supports many different kinds of bonded and non-bonded\n" - " # interactions which can be selected at run time. Eventually\n" - " # we must inform LAMMPS which of them we will need. We specify\n" - " # this in the \"In Init\" section: \n\n") - - sys.stdout.write(" write_once(\"In Init\") {\n") - sys.stdout.write(" units real\n") - sys.stdout.write(" atom_style full\n") - sys.stdout.write(" bond_style " + - ("hybrid " if use_hybrid else "") + - bond_style_name + "\n") - sys.stdout.write(" angle_style " + - ("hybrid " if use_hybrid else "") + - angle_style_name + "\n") - sys.stdout.write(" dihedral_style " + - ("hybrid " if use_hybrid else "") + - dihedral_style_name + "\n") - sys.stdout.write(" improper_style " + - ("hybrid " if use_hybrid else "") + - improper_style_name + "\n") - sys.stdout.write(pair_style_command) - sys.stdout.write(" pair_modify mix " + mixing_style + "\n") - sys.stdout.write(" " + special_bonds_command + "\n") - sys.stdout.write(kspace_style) - sys.stdout.write(" } #end of init parameters\n\n") - - sys.stdout.write(" # Note: We use \"hybrid\" styles in case the user later wishes to\n" - " # combine the molecules built using this force-field with other\n" - " # molecules that use other styles. (This is not necessarily\n" - " # a good idea, but LAMMPS and moltemplate both allow it.)\n" - " # For more information:\n" - " # http://lammps.sandia.gov/doc/pair_hybrid.html\n" - " # http://lammps.sandia.gov/doc/bond_hybrid.html\n" - " # http://lammps.sandia.gov/doc/angle_hybrid.html\n" - " # http://lammps.sandia.gov/doc/dihedral_hybrid.html\n" - " # http://lammps.sandia.gov/doc/improper_hybrid.html\n\n\n") - - sys.stdout.write("} # " + ffname + "\n\n") - - - #sys.stderr.write(" done.\n") - - if filename_in != "": - file_in.close() - - - - - except Exception as err: - sys.stderr.write('\n\n' + str(err) + '\n') - sys.exit(1) - - -if __name__ == '__main__': - main() diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt deleted file mode 100644 index 949a81b1e7..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt +++ /dev/null @@ -1,43 +0,0 @@ -# CDlipid is a lipid model from: -# "Tunable generic model for fluid bilayer membranes" -# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 -# (Author: David Stelter, BU) - -CDlipid { - # 3-bead model of COOKE, KREMER, DESERNO - write_once("In Init") { - units lj - atom_style full - - bond_style hybrid harmonic fene - pair_style hybrid table linear 600 - pair_modify shift yes - special_bonds lj 0.0 1.0 1.0 - - neigh_modify every 1 delay 1 - neighbor 0.3 bin - } - write_once("In Settings") { - pair_coeff @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD - pair_coeff @atom:H @atom:T table tabulated_potential.dat HEAD_TAIL - # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) - pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 - bond_coeff @bond:har harmonic 10.0 4.0 - bond_coeff @bond:fene fene 30.0 1.5 0.0 0.0 - } - write("Data Atoms") { - $atom:1 $mol:. @atom:H 0.0 0.00 0.00 2.20 - $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.10 - $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.00 - } - write("Data Bonds") { - $bond:b1 @bond:fene $atom:1 $atom:2 - $bond:b2 @bond:fene $atom:2 $atom:3 - $bond:b3 @bond:har $atom:1 $atom:3 - } - write_once("Data Masses") { - @atom:H 1.0 ## Head Bead - @atom:T 1.0 ## Tail Bead - } -} # CDlipid - diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README deleted file mode 100644 index 6713725d0b..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README +++ /dev/null @@ -1,16 +0,0 @@ ----Cooke Deserno coarse-grained bilayer model--- - -This folder contains an lt file for a Cooke-type 3-bead lipid, as described in: - -"Tunable generic model for fluid bilayer membranes" - Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 - -Due to the form of the forcefield, this requires a 'tabulated potential' style in lammps. This is easily generated using the included python script. Usage as follows: - - gen_potential-cooke.py w_c - -where w_c is an optional parameter as described in the original paper (10.1103/PhysRevE.72.011506) with default value of 1.6 - -This creates the 'tabulated_potential' file which is needed by lammps during the simulation. - ---- diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py deleted file mode 100755 index 7240296584..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py +++ /dev/null @@ -1,144 +0,0 @@ -#!/usr/bin/python2.7 - -import os,sys -from fractions import Fraction -from numpy import * - -### PARAMETERS ### -sigma = 1.00 -epsilon = 1.00 - -b_hh = 0.95 * sigma -b_ht = 0.95 * sigma -b_tt = 1.00 * sigma - -r_init = 0.000001 -r_max = sigma * 3. -r_space = 0.01 -################## - -### INPUTS ### -if len(sys.argv) == 2: - w_cut = float(sys.argv[1]) -else: - w_cut = 1.6 -# 1.6 seems to be 'good' for vesicles, bilayers 1.4 -############## - -def WCA_energy(b, r): -# Calculate WCA energy - E_pot = 0 - val1 = math.pow((b / r), 12) - val2 = -math.pow((b / r), 6) - E_pot = 4 * epsilon * (val1 + val2 + 0.25) - return E_pot - -def WCA_forces(b, r): -# Calculate WCA forces - Force = 0 - val1 = 24 * math.pow(b, 6) / math.pow(r, 7) - val2 = -48 * math.pow(b, 12) / math.pow(r, 13) - Force = -(val1 + val2) - return Force - -def Tail_energy(b, r, r_cut): -# Calculate extra Tail energy - E_pot = 0 - if (r < r_cut): - E_pot = -1 * epsilon - else: - val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut)) - E_pot = -1 * epsilon * math.pow(val1, 2) - return E_pot - -def Tail_forces(b, r, r_cut): - Force = 0 - if (r < r_cut): - Force = 0; - else: - val1 = math.sin((math.pi * (r - r_cut)) / w_cut) - Force = -math.pi * val1 / (2 * w_cut) - return Force - - -############## -ofile = open('tabulated_potential.dat', 'w') -tot_potential_hh = zeros((int(r_max / r_space) + 1, 4)) -tot_potential_ht = zeros((int(r_max / r_space) + 1, 4)) -tot_potential_tt = zeros((int(r_max / r_space) + 1, 4)) - -# Setup up formatting & distances in all arrays -for i in range(int(r_max / r_space)+1): - tot_potential_hh[:,0][i] = i+1 - tot_potential_ht[:,0][i] = i+1 - tot_potential_tt[:,0][i] = i+1 -for i in range(1, int(r_max / r_space)+1): - tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space - tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space - tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space -tot_potential_hh[:,1][0] = r_init -tot_potential_ht[:,1][0] = r_init -tot_potential_tt[:,1][0] = r_init - - - -ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut) -num = len(tot_potential_hh[:,0]) - -### Calcaulte first potential, H-H -ofile.write("HEAD_HEAD\n") -r_cut = 2**Fraction('1/6') * b_hh -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i]) - tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i]) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i])) -ofile.write("\n") - - - -### Calcaulte second potential, H-T -ofile.write("HEAD_TAIL\n") -r_cut = 2**Fraction('1/6') * b_ht -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i]) - tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i]) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i])) -ofile.write("\n") - - - -### Calcaulte third potential, T-T -# Also include extra tail-tail attraction term -ofile.write("TAIL_TAIL\n") -r_cut = 2**Fraction('1/6') * b_tt -rmax = int(r_cut / r_space) -ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) -ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0])) - -for i in range(1, rmax+1): - tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i]) - tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i]) - -max2 = int( (r_cut + w_cut) / r_space) -for i in range(1, max2+1): - tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut) - tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut) - -for i in range(1, int(r_max / r_space)+1): - ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i])) -ofile.write("\n") - - -sys.exit() diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat deleted file mode 100644 index cd8dd4db7d..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat +++ /dev/null @@ -1,4589 +0,0 @@ -# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc - -HEAD_HEAD -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 0.050000 8853259488081101.000000 2124782299721489152.000000 -7 0.060000 992951926207085.500000 198590391543644928.000000 -8 0.070000 156158887055179.062500 26770097065977256.000000 -9 0.080000 31453085537227.195312 4717963671829832.000000 -10 0.090000 7653019634383.599609 1020402986772367.875000 -11 0.100000 2161437410283.985352 259372665656012.125000 -12 0.110000 688699846600.110840 75130982888675.812500 -13 0.120000 242418934523.303925 24241942688387.753906 -14 0.130000 92772695554.949768 8563661551482.013672 -15 0.140000 38124343876.568542 3267817639811.164551 -16 0.150000 16658711862.666004 1332707274503.870850 -17 0.160000 7678803441.103481 575916830241.413208 -18 0.170000 3709726886.129636 261867373669.903687 -19 0.180000 1868327898.144181 124558074820.194244 -20 0.190000 976500000.999998 61675657894.736687 -21 0.200000 527649455.864879 31660345589.187614 -22 0.210000 293806260.511241 16789908645.082933 -23 0.220000 168114083.438129 9170566326.526011 -24 0.230000 98610181.495127 5145397135.359623 -25 0.240000 59169165.297856 2958842872.372237 -26 0.250000 36250908.888444 1740332628.538169 -27 0.260000 22640215.252607 1045152619.667436 -28 0.270000 14392928.420337 639854320.962319 -29 0.280000 9301695.744822 398774811.984595 -30 0.290000 6104017.717125 252682276.475626 -31 0.300000 4063098.921872 162604585.395105 -32 0.310000 2740806.847436 106159834.284035 -33 0.320000 1872013.228410 70251804.140783 -34 0.330000 1293637.623279 47082727.461649 -35 0.340000 903822.389327 31933167.708250 -36 0.350000 638028.370186 21902644.696022 -37 0.360000 454806.060338 15182681.781435 -38 0.370000 327194.054124 10630250.689058 -39 0.380000 237443.016602 7513588.353207 -40 0.390000 173734.710287 5358508.469115 -41 0.400000 128115.021129 3854188.581495 -42 0.410000 95175.694590 2794659.517251 -43 0.420000 71203.733281 2042016.387369 -44 0.430000 53626.450912 1503014.644703 -45 0.440000 40645.593596 1114014.575978 -46 0.450000 30993.690585 831193.088925 -47 0.460000 23770.248288 624115.416996 -48 0.470000 18330.617960 471472.559289 -49 0.480000 14209.942248 358228.692769 -50 0.490000 11070.674537 273695.309628 -51 0.500000 8666.076152 210220.029942 -52 0.510000 6814.633252 162286.683398 -53 0.520000 5381.995700 125892.872001 -54 0.530000 4268.136868 98116.253151 -55 0.540000 3398.163685 76810.165684 -56 0.550000 2715.696677 60388.560510 -57 0.560000 2178.071621 47673.030759 -58 0.570000 1752.840750 37783.319810 -59 0.580000 1415.206838 30058.470465 -60 0.590000 1146.130977 23999.705760 -61 0.600000 930.929708 19228.816970 -62 0.610000 758.229563 15457.682582 -63 0.620000 619.184089 12465.822566 -64 0.630000 506.884625 10083.785213 -65 0.640000 415.914818 8180.790148 -66 0.650000 342.012307 6655.493196 -67 0.660000 281.810669 5429.052488 -68 0.670000 232.641766 4439.899069 -69 0.680000 192.383722 3639.775908 -70 0.690000 159.343555 2990.725059 -71 0.700000 132.166200 2462.786676 -72 0.710000 109.763738 2032.234764 -73 0.720000 91.260139 1680.219270 -74 0.730000 75.947974 1391.717054 -75 0.740000 63.254382 1154.718549 -76 0.750000 52.714228 959.594954 -77 0.760000 43.948872 798.604206 -78 0.770000 36.649308 665.504021 -79 0.780000 30.562750 555.247832 -80 0.790000 25.481924 463.745109 -81 0.800000 21.236485 387.671861 -82 0.810000 17.686136 324.320364 -83 0.820000 14.715086 271.479665 -84 0.830000 12.227574 227.340274 -85 0.840000 10.144253 190.417955 -86 0.850000 8.399249 159.492629 -87 0.860000 6.937780 133.559247 -88 0.870000 5.714205 111.788215 -89 0.880000 4.690441 93.493410 -90 0.890000 3.834655 78.106288 -91 0.900000 3.120205 65.154867 -92 0.910000 2.524755 54.246625 -93 0.920000 2.029558 45.054564 -94 0.930000 1.618857 37.305814 -95 0.940000 1.279395 30.772315 -96 0.950000 1.000000 25.263158 -97 0.960000 0.771253 20.618297 -98 0.970000 0.585203 16.703371 -99 0.980000 0.435131 13.405424 -100 0.990000 0.315357 10.629373 -101 1.000000 0.221073 8.295079 -102 1.010000 0.148209 6.334918 -103 1.020000 0.093319 4.691763 -104 1.030000 0.053479 3.317301 -105 1.040000 0.026214 2.170635 -106 1.050000 0.009423 1.217110 -107 1.060000 0.001327 0.427337 -108 1.070000 0.000000 0.000000 -109 1.080000 0.000000 0.000000 -110 1.090000 0.000000 0.000000 -111 1.100000 0.000000 0.000000 -112 1.110000 0.000000 0.000000 -113 1.120000 0.000000 0.000000 -114 1.130000 0.000000 0.000000 -115 1.140000 0.000000 0.000000 -116 1.150000 0.000000 0.000000 -117 1.160000 0.000000 0.000000 -118 1.170000 0.000000 0.000000 -119 1.180000 0.000000 0.000000 -120 1.190000 0.000000 0.000000 -121 1.200000 0.000000 0.000000 -122 1.210000 0.000000 0.000000 -123 1.220000 0.000000 0.000000 -124 1.230000 0.000000 0.000000 -125 1.240000 0.000000 0.000000 -126 1.250000 0.000000 0.000000 -127 1.260000 0.000000 0.000000 -128 1.270000 0.000000 0.000000 -129 1.280000 0.000000 0.000000 -130 1.290000 0.000000 0.000000 -131 1.300000 0.000000 0.000000 -132 1.310000 0.000000 0.000000 -133 1.320000 0.000000 0.000000 -134 1.330000 0.000000 0.000000 -135 1.340000 0.000000 0.000000 -136 1.350000 0.000000 0.000000 -137 1.360000 0.000000 0.000000 -138 1.370000 0.000000 0.000000 -139 1.380000 0.000000 0.000000 -140 1.390000 0.000000 0.000000 -141 1.400000 0.000000 0.000000 -142 1.410000 0.000000 0.000000 -143 1.420000 0.000000 0.000000 -144 1.430000 0.000000 0.000000 -145 1.440000 0.000000 0.000000 -146 1.450000 0.000000 0.000000 -147 1.460000 0.000000 0.000000 -148 1.470000 0.000000 0.000000 -149 1.480000 0.000000 0.000000 -150 1.490000 0.000000 0.000000 -151 1.500000 0.000000 0.000000 -152 1.510000 0.000000 0.000000 -153 1.520000 0.000000 0.000000 -154 1.530000 0.000000 0.000000 -155 1.540000 0.000000 0.000000 -156 1.550000 0.000000 0.000000 -157 1.560000 0.000000 0.000000 -158 1.570000 0.000000 0.000000 -159 1.580000 0.000000 0.000000 -160 1.590000 0.000000 0.000000 -161 1.600000 0.000000 0.000000 -162 1.610000 0.000000 0.000000 -163 1.620000 0.000000 0.000000 -164 1.630000 0.000000 0.000000 -165 1.640000 0.000000 0.000000 -166 1.650000 0.000000 0.000000 -167 1.660000 0.000000 0.000000 -168 1.670000 0.000000 0.000000 -169 1.680000 0.000000 0.000000 -170 1.690000 0.000000 0.000000 -171 1.700000 0.000000 0.000000 -172 1.710000 0.000000 0.000000 -173 1.720000 0.000000 0.000000 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - -HEAD_TAIL -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 -3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 -4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 -5 0.040000 128831883585858496.000000 38649565183436988416.000000 -6 0.050000 8853259488081101.000000 2124782299721489152.000000 -7 0.060000 992951926207085.500000 198590391543644928.000000 -8 0.070000 156158887055179.062500 26770097065977256.000000 -9 0.080000 31453085537227.195312 4717963671829832.000000 -10 0.090000 7653019634383.599609 1020402986772367.875000 -11 0.100000 2161437410283.985352 259372665656012.125000 -12 0.110000 688699846600.110840 75130982888675.812500 -13 0.120000 242418934523.303925 24241942688387.753906 -14 0.130000 92772695554.949768 8563661551482.013672 -15 0.140000 38124343876.568542 3267817639811.164551 -16 0.150000 16658711862.666004 1332707274503.870850 -17 0.160000 7678803441.103481 575916830241.413208 -18 0.170000 3709726886.129636 261867373669.903687 -19 0.180000 1868327898.144181 124558074820.194244 -20 0.190000 976500000.999998 61675657894.736687 -21 0.200000 527649455.864879 31660345589.187614 -22 0.210000 293806260.511241 16789908645.082933 -23 0.220000 168114083.438129 9170566326.526011 -24 0.230000 98610181.495127 5145397135.359623 -25 0.240000 59169165.297856 2958842872.372237 -26 0.250000 36250908.888444 1740332628.538169 -27 0.260000 22640215.252607 1045152619.667436 -28 0.270000 14392928.420337 639854320.962319 -29 0.280000 9301695.744822 398774811.984595 -30 0.290000 6104017.717125 252682276.475626 -31 0.300000 4063098.921872 162604585.395105 -32 0.310000 2740806.847436 106159834.284035 -33 0.320000 1872013.228410 70251804.140783 -34 0.330000 1293637.623279 47082727.461649 -35 0.340000 903822.389327 31933167.708250 -36 0.350000 638028.370186 21902644.696022 -37 0.360000 454806.060338 15182681.781435 -38 0.370000 327194.054124 10630250.689058 -39 0.380000 237443.016602 7513588.353207 -40 0.390000 173734.710287 5358508.469115 -41 0.400000 128115.021129 3854188.581495 -42 0.410000 95175.694590 2794659.517251 -43 0.420000 71203.733281 2042016.387369 -44 0.430000 53626.450912 1503014.644703 -45 0.440000 40645.593596 1114014.575978 -46 0.450000 30993.690585 831193.088925 -47 0.460000 23770.248288 624115.416996 -48 0.470000 18330.617960 471472.559289 -49 0.480000 14209.942248 358228.692769 -50 0.490000 11070.674537 273695.309628 -51 0.500000 8666.076152 210220.029942 -52 0.510000 6814.633252 162286.683398 -53 0.520000 5381.995700 125892.872001 -54 0.530000 4268.136868 98116.253151 -55 0.540000 3398.163685 76810.165684 -56 0.550000 2715.696677 60388.560510 -57 0.560000 2178.071621 47673.030759 -58 0.570000 1752.840750 37783.319810 -59 0.580000 1415.206838 30058.470465 -60 0.590000 1146.130977 23999.705760 -61 0.600000 930.929708 19228.816970 -62 0.610000 758.229563 15457.682582 -63 0.620000 619.184089 12465.822566 -64 0.630000 506.884625 10083.785213 -65 0.640000 415.914818 8180.790148 -66 0.650000 342.012307 6655.493196 -67 0.660000 281.810669 5429.052488 -68 0.670000 232.641766 4439.899069 -69 0.680000 192.383722 3639.775908 -70 0.690000 159.343555 2990.725059 -71 0.700000 132.166200 2462.786676 -72 0.710000 109.763738 2032.234764 -73 0.720000 91.260139 1680.219270 -74 0.730000 75.947974 1391.717054 -75 0.740000 63.254382 1154.718549 -76 0.750000 52.714228 959.594954 -77 0.760000 43.948872 798.604206 -78 0.770000 36.649308 665.504021 -79 0.780000 30.562750 555.247832 -80 0.790000 25.481924 463.745109 -81 0.800000 21.236485 387.671861 -82 0.810000 17.686136 324.320364 -83 0.820000 14.715086 271.479665 -84 0.830000 12.227574 227.340274 -85 0.840000 10.144253 190.417955 -86 0.850000 8.399249 159.492629 -87 0.860000 6.937780 133.559247 -88 0.870000 5.714205 111.788215 -89 0.880000 4.690441 93.493410 -90 0.890000 3.834655 78.106288 -91 0.900000 3.120205 65.154867 -92 0.910000 2.524755 54.246625 -93 0.920000 2.029558 45.054564 -94 0.930000 1.618857 37.305814 -95 0.940000 1.279395 30.772315 -96 0.950000 1.000000 25.263158 -97 0.960000 0.771253 20.618297 -98 0.970000 0.585203 16.703371 -99 0.980000 0.435131 13.405424 -100 0.990000 0.315357 10.629373 -101 1.000000 0.221073 8.295079 -102 1.010000 0.148209 6.334918 -103 1.020000 0.093319 4.691763 -104 1.030000 0.053479 3.317301 -105 1.040000 0.026214 2.170635 -106 1.050000 0.009423 1.217110 -107 1.060000 0.001327 0.427337 -108 1.070000 0.000000 0.000000 -109 1.080000 0.000000 0.000000 -110 1.090000 0.000000 0.000000 -111 1.100000 0.000000 0.000000 -112 1.110000 0.000000 0.000000 -113 1.120000 0.000000 0.000000 -114 1.130000 0.000000 0.000000 -115 1.140000 0.000000 0.000000 -116 1.150000 0.000000 0.000000 -117 1.160000 0.000000 0.000000 -118 1.170000 0.000000 0.000000 -119 1.180000 0.000000 0.000000 -120 1.190000 0.000000 0.000000 -121 1.200000 0.000000 0.000000 -122 1.210000 0.000000 0.000000 -123 1.220000 0.000000 0.000000 -124 1.230000 0.000000 0.000000 -125 1.240000 0.000000 0.000000 -126 1.250000 0.000000 0.000000 -127 1.260000 0.000000 0.000000 -128 1.270000 0.000000 0.000000 -129 1.280000 0.000000 0.000000 -130 1.290000 0.000000 0.000000 -131 1.300000 0.000000 0.000000 -132 1.310000 0.000000 0.000000 -133 1.320000 0.000000 0.000000 -134 1.330000 0.000000 0.000000 -135 1.340000 0.000000 0.000000 -136 1.350000 0.000000 0.000000 -137 1.360000 0.000000 0.000000 -138 1.370000 0.000000 0.000000 -139 1.380000 0.000000 0.000000 -140 1.390000 0.000000 0.000000 -141 1.400000 0.000000 0.000000 -142 1.410000 0.000000 0.000000 -143 1.420000 0.000000 0.000000 -144 1.430000 0.000000 0.000000 -145 1.440000 0.000000 0.000000 -146 1.450000 0.000000 0.000000 -147 1.460000 0.000000 0.000000 -148 1.470000 0.000000 0.000000 -149 1.480000 0.000000 0.000000 -150 1.490000 0.000000 0.000000 -151 1.500000 0.000000 0.000000 -152 1.510000 0.000000 0.000000 -153 1.520000 0.000000 0.000000 -154 1.530000 0.000000 0.000000 -155 1.540000 0.000000 0.000000 -156 1.550000 0.000000 0.000000 -157 1.560000 0.000000 0.000000 -158 1.570000 0.000000 0.000000 -159 1.580000 0.000000 0.000000 -160 1.590000 0.000000 0.000000 -161 1.600000 0.000000 0.000000 -162 1.610000 0.000000 0.000000 -163 1.620000 0.000000 0.000000 -164 1.630000 0.000000 0.000000 -165 1.640000 0.000000 0.000000 -166 1.650000 0.000000 0.000000 -167 1.660000 0.000000 0.000000 -168 1.670000 0.000000 0.000000 -169 1.680000 0.000000 0.000000 -170 1.690000 0.000000 0.000000 -171 1.700000 0.000000 0.000000 -172 1.710000 0.000000 0.000000 -173 1.720000 0.000000 0.000000 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - -TAIL_TAIL_Wc_0.6 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999611 -0.103302 -115 1.140000 -0.997893 -0.240069 -116 1.150000 -0.994811 -0.376178 -117 1.160000 -0.990373 -0.511255 -118 1.170000 -0.984591 -0.644932 -119 1.180000 -0.977480 -0.776841 -120 1.190000 -0.969061 -0.906620 -121 1.200000 -0.959356 -1.033915 -122 1.210000 -0.948392 -1.158376 -123 1.220000 -0.936199 -1.279661 -124 1.230000 -0.922811 -1.397439 -125 1.240000 -0.908263 -1.511387 -126 1.250000 -0.892597 -1.621193 -127 1.260000 -0.875854 -1.726554 -128 1.270000 -0.858082 -1.827184 -129 1.280000 -0.839327 -1.922805 -130 1.290000 -0.819643 -2.013156 -131 1.300000 -0.799083 -2.097989 -132 1.310000 -0.777702 -2.177071 -133 1.320000 -0.755561 -2.250187 -134 1.330000 -0.732719 -2.317134 -135 1.340000 -0.709240 -2.377731 -136 1.350000 -0.685186 -2.431810 -137 1.360000 -0.660626 -2.479224 -138 1.370000 -0.635625 -2.519843 -139 1.380000 -0.610252 -2.553555 -140 1.390000 -0.584577 -2.580268 -141 1.400000 -0.558670 -2.599908 -142 1.410000 -0.532602 -2.612423 -143 1.420000 -0.506445 -2.617776 -144 1.430000 -0.480271 -2.615955 -145 1.440000 -0.454150 -2.606964 -146 1.450000 -0.428155 -2.590827 -147 1.460000 -0.402357 -2.567588 -148 1.470000 -0.376827 -2.537312 -149 1.480000 -0.351634 -2.500082 -150 1.490000 -0.326848 -2.455999 -151 1.500000 -0.302537 -2.405184 -152 1.510000 -0.278767 -2.347777 -153 1.520000 -0.255603 -2.283935 -154 1.530000 -0.233109 -2.213833 -155 1.540000 -0.211346 -2.137662 -156 1.550000 -0.190375 -2.055633 -157 1.560000 -0.170252 -1.967969 -158 1.570000 -0.151034 -1.874911 -159 1.580000 -0.132771 -1.776714 -160 1.590000 -0.115516 -1.673647 -161 1.600000 -0.099314 -1.565993 -162 1.610000 -0.084210 -1.454047 -163 1.620000 -0.070246 -1.338115 -164 1.630000 -0.057460 -1.218516 -165 1.640000 -0.045887 -1.095576 -166 1.650000 -0.035558 -0.969634 -167 1.660000 -0.026503 -0.841034 -168 1.670000 -0.018745 -0.710129 -169 1.680000 -0.012307 -0.577277 -170 1.690000 -0.007205 -0.442843 -171 1.700000 -0.003454 -0.307196 -172 1.710000 -0.001064 -0.170706 -173 1.720000 -0.000042 -0.033748 -174 1.730000 0.000000 0.000000 -175 1.740000 0.000000 0.000000 -176 1.750000 0.000000 0.000000 -177 1.760000 0.000000 0.000000 -178 1.770000 0.000000 0.000000 -179 1.780000 0.000000 0.000000 -180 1.790000 0.000000 0.000000 -181 1.800000 0.000000 0.000000 -182 1.810000 0.000000 0.000000 -183 1.820000 0.000000 0.000000 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.7 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999714 -0.075900 -115 1.140000 -0.998452 -0.176443 -116 1.150000 -0.996186 -0.276630 -117 1.160000 -0.992921 -0.376260 -118 1.170000 -0.988664 -0.475132 -119 1.180000 -0.983422 -0.573048 -120 1.190000 -0.977206 -0.669809 -121 1.200000 -0.970030 -0.765221 -122 1.210000 -0.961907 -0.859093 -123 1.220000 -0.952854 -0.951234 -124 1.230000 -0.942889 -1.041460 -125 1.240000 -0.932032 -1.129588 -126 1.250000 -0.920305 -1.215441 -127 1.260000 -0.907731 -1.298847 -128 1.270000 -0.894336 -1.379637 -129 1.280000 -0.880148 -1.457649 -130 1.290000 -0.865193 -1.532725 -131 1.300000 -0.849503 -1.604714 -132 1.310000 -0.833110 -1.673472 -133 1.320000 -0.816045 -1.738859 -134 1.330000 -0.798344 -1.800745 -135 1.340000 -0.780042 -1.859004 -136 1.350000 -0.761177 -1.913520 -137 1.360000 -0.741785 -1.964182 -138 1.370000 -0.721906 -2.010888 -139 1.380000 -0.701581 -2.053545 -140 1.390000 -0.680849 -2.092066 -141 1.400000 -0.659753 -2.126374 -142 1.410000 -0.638336 -2.156399 -143 1.420000 -0.616640 -2.182082 -144 1.430000 -0.594709 -2.203371 -145 1.440000 -0.572587 -2.220222 -146 1.450000 -0.550319 -2.232602 -147 1.460000 -0.527950 -2.240486 -148 1.470000 -0.505525 -2.243858 -149 1.480000 -0.483088 -2.242711 -150 1.490000 -0.460686 -2.237047 -151 1.500000 -0.438362 -2.226879 -152 1.510000 -0.416163 -2.212225 -153 1.520000 -0.394133 -2.193117 -154 1.530000 -0.372315 -2.169592 -155 1.540000 -0.350755 -2.141698 -156 1.550000 -0.329496 -2.109490 -157 1.560000 -0.308580 -2.073035 -158 1.570000 -0.288049 -2.032404 -159 1.580000 -0.267945 -1.987681 -160 1.590000 -0.248309 -1.938954 -161 1.600000 -0.229179 -1.886323 -162 1.610000 -0.210595 -1.829893 -163 1.620000 -0.192594 -1.769778 -164 1.630000 -0.175211 -1.706099 -165 1.640000 -0.158483 -1.638984 -166 1.650000 -0.142443 -1.568568 -167 1.660000 -0.127122 -1.494993 -168 1.670000 -0.112553 -1.418408 -169 1.680000 -0.098764 -1.338966 -170 1.690000 -0.085782 -1.256828 -171 1.700000 -0.073635 -1.172158 -172 1.710000 -0.062347 -1.085128 -173 1.720000 -0.051940 -0.995913 -174 1.730000 -0.042436 -0.904692 -175 1.740000 -0.033852 -0.811649 -176 1.750000 -0.026208 -0.716971 -177 1.760000 -0.019518 -0.620850 -178 1.770000 -0.013795 -0.523479 -179 1.780000 -0.009052 -0.425053 -180 1.790000 -0.005297 -0.325771 -181 1.800000 -0.002538 -0.225833 -182 1.810000 -0.000782 -0.125440 -183 1.820000 -0.000031 -0.024795 -184 1.830000 0.000000 0.000000 -185 1.840000 0.000000 0.000000 -186 1.850000 0.000000 0.000000 -187 1.860000 0.000000 0.000000 -188 1.870000 0.000000 0.000000 -189 1.880000 0.000000 0.000000 -190 1.890000 0.000000 0.000000 -191 1.900000 0.000000 0.000000 -192 1.910000 0.000000 0.000000 -193 1.920000 0.000000 0.000000 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.8 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999781 -0.058114 -115 1.140000 -0.998815 -0.135122 -116 1.150000 -0.997079 -0.211921 -117 1.160000 -0.994577 -0.288394 -118 1.170000 -0.991313 -0.364422 -119 1.180000 -0.987291 -0.439888 -120 1.190000 -0.982517 -0.514676 -121 1.200000 -0.977000 -0.588671 -122 1.210000 -0.970747 -0.661757 -123 1.220000 -0.963768 -0.733823 -124 1.230000 -0.956074 -0.804758 -125 1.240000 -0.947677 -0.874452 -126 1.250000 -0.938590 -0.942798 -127 1.260000 -0.928826 -1.009689 -128 1.270000 -0.918401 -1.075024 -129 1.280000 -0.907331 -1.138702 -130 1.290000 -0.895633 -1.200623 -131 1.300000 -0.883325 -1.260693 -132 1.310000 -0.870426 -1.318820 -133 1.320000 -0.856955 -1.374913 -134 1.330000 -0.842934 -1.428885 -135 1.340000 -0.828385 -1.480655 -136 1.350000 -0.813329 -1.530141 -137 1.360000 -0.797790 -1.577269 -138 1.370000 -0.781792 -1.621964 -139 1.380000 -0.765359 -1.664158 -140 1.390000 -0.748517 -1.703786 -141 1.400000 -0.731292 -1.740787 -142 1.410000 -0.713710 -1.775104 -143 1.420000 -0.695799 -1.806684 -144 1.430000 -0.677586 -1.835478 -145 1.440000 -0.659099 -1.861442 -146 1.450000 -0.640367 -1.884535 -147 1.460000 -0.621418 -1.904723 -148 1.470000 -0.602282 -1.921974 -149 1.480000 -0.582988 -1.936261 -150 1.490000 -0.563567 -1.947563 -151 1.500000 -0.544047 -1.955862 -152 1.510000 -0.524459 -1.961145 -153 1.520000 -0.504834 -1.963404 -154 1.530000 -0.485201 -1.962635 -155 1.540000 -0.465592 -1.958841 -156 1.550000 -0.446035 -1.952026 -157 1.560000 -0.426561 -1.942201 -158 1.570000 -0.407201 -1.929381 -159 1.580000 -0.387983 -1.913586 -160 1.590000 -0.368939 -1.894841 -161 1.600000 -0.350096 -1.873174 -162 1.610000 -0.331485 -1.848619 -163 1.620000 -0.313133 -1.821213 -164 1.630000 -0.295070 -1.790999 -165 1.640000 -0.277323 -1.758024 -166 1.650000 -0.259919 -1.722338 -167 1.660000 -0.242885 -1.683996 -168 1.670000 -0.226247 -1.643057 -169 1.680000 -0.210032 -1.599585 -170 1.690000 -0.194264 -1.553647 -171 1.700000 -0.178967 -1.505313 -172 1.710000 -0.164165 -1.454658 -173 1.720000 -0.149881 -1.401759 -174 1.730000 -0.136137 -1.346700 -175 1.740000 -0.122954 -1.289564 -176 1.750000 -0.110353 -1.230439 -177 1.760000 -0.098352 -1.169418 -178 1.770000 -0.086970 -1.106593 -179 1.780000 -0.076226 -1.042062 -180 1.790000 -0.066134 -0.975924 -181 1.800000 -0.056712 -0.908281 -182 1.810000 -0.047973 -0.839238 -183 1.820000 -0.039932 -0.768901 -184 1.830000 -0.032599 -0.697378 -185 1.840000 -0.025988 -0.624780 -186 1.850000 -0.020107 -0.551218 -187 1.860000 -0.014966 -0.476807 -188 1.870000 -0.010573 -0.401660 -189 1.880000 -0.006935 -0.325894 -190 1.890000 -0.004057 -0.249625 -191 1.900000 -0.001944 -0.172972 -192 1.910000 -0.000599 -0.096052 -193 1.920000 -0.000023 -0.018984 -194 1.930000 0.000000 0.000000 -195 1.940000 0.000000 0.000000 -196 1.950000 0.000000 0.000000 -197 1.960000 0.000000 0.000000 -198 1.970000 0.000000 0.000000 -199 1.980000 0.000000 0.000000 -200 1.990000 0.000000 0.000000 -201 2.000000 0.000000 0.000000 -202 2.010000 0.000000 0.000000 -203 2.020000 0.000000 0.000000 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_0.9 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999827 -0.045919 -115 1.140000 -0.999063 -0.106781 -116 1.150000 -0.997692 -0.167513 -117 1.160000 -0.995714 -0.228040 -118 1.170000 -0.993132 -0.288290 -119 1.180000 -0.989949 -0.348189 -120 1.190000 -0.986169 -0.407664 -121 1.200000 -0.981798 -0.466642 -122 1.210000 -0.976839 -0.525051 -123 1.220000 -0.971299 -0.582821 -124 1.230000 -0.965185 -0.639880 -125 1.240000 -0.958504 -0.696160 -126 1.250000 -0.951264 -0.751592 -127 1.260000 -0.943475 -0.806108 -128 1.270000 -0.935145 -0.859642 -129 1.280000 -0.926285 -0.912129 -130 1.290000 -0.916906 -0.963505 -131 1.300000 -0.907019 -1.013706 -132 1.310000 -0.896636 -1.062673 -133 1.320000 -0.885770 -1.110344 -134 1.330000 -0.874434 -1.156663 -135 1.340000 -0.862642 -1.201573 -136 1.350000 -0.850407 -1.245019 -137 1.360000 -0.837746 -1.286948 -138 1.370000 -0.824674 -1.327309 -139 1.380000 -0.811205 -1.366053 -140 1.390000 -0.797358 -1.403132 -141 1.400000 -0.783149 -1.438502 -142 1.410000 -0.768594 -1.472120 -143 1.420000 -0.753712 -1.503944 -144 1.430000 -0.738521 -1.533936 -145 1.440000 -0.723040 -1.562058 -146 1.450000 -0.707286 -1.588278 -147 1.460000 -0.691281 -1.612562 -148 1.470000 -0.675042 -1.634882 -149 1.480000 -0.658590 -1.655210 -150 1.490000 -0.641944 -1.673522 -151 1.500000 -0.625126 -1.689794 -152 1.510000 -0.608155 -1.704008 -153 1.520000 -0.591053 -1.716146 -154 1.530000 -0.573839 -1.726192 -155 1.540000 -0.556536 -1.734136 -156 1.550000 -0.539164 -1.739967 -157 1.560000 -0.521744 -1.743678 -158 1.570000 -0.504297 -1.745265 -159 1.580000 -0.486845 -1.744725 -160 1.590000 -0.469410 -1.742060 -161 1.600000 -0.452011 -1.737272 -162 1.610000 -0.434671 -1.730368 -163 1.620000 -0.417411 -1.721355 -164 1.630000 -0.400251 -1.710245 -165 1.640000 -0.383213 -1.697052 -166 1.650000 -0.366317 -1.681791 -167 1.660000 -0.349584 -1.664481 -168 1.670000 -0.333034 -1.645143 -169 1.680000 -0.316688 -1.623800 -170 1.690000 -0.300565 -1.600480 -171 1.700000 -0.284685 -1.575209 -172 1.710000 -0.269067 -1.548019 -173 1.720000 -0.253731 -1.518943 -174 1.730000 -0.238694 -1.488017 -175 1.740000 -0.223976 -1.455278 -176 1.750000 -0.209595 -1.420765 -177 1.760000 -0.195567 -1.384522 -178 1.770000 -0.181910 -1.346592 -179 1.780000 -0.168640 -1.307021 -180 1.790000 -0.155775 -1.265858 -181 1.800000 -0.143328 -1.223153 -182 1.810000 -0.131317 -1.178957 -183 1.820000 -0.119754 -1.133325 -184 1.830000 -0.108655 -1.086312 -185 1.840000 -0.098032 -1.037976 -186 1.850000 -0.087899 -0.988375 -187 1.860000 -0.078269 -0.937570 -188 1.870000 -0.069152 -0.885622 -189 1.880000 -0.060560 -0.832596 -190 1.890000 -0.052503 -0.778555 -191 1.900000 -0.044992 -0.723566 -192 1.910000 -0.038035 -0.667695 -193 1.920000 -0.031641 -0.611011 -194 1.930000 -0.025817 -0.553582 -195 1.940000 -0.020571 -0.495479 -196 1.950000 -0.015910 -0.436772 -197 1.960000 -0.011838 -0.377533 -198 1.970000 -0.008360 -0.317834 -199 1.980000 -0.005482 -0.257747 -200 1.990000 -0.003207 -0.197347 -201 2.000000 -0.001536 -0.136706 -202 2.010000 -0.000473 -0.075899 -203 2.020000 -0.000018 -0.014999 -204 2.030000 0.000000 0.000000 -205 2.040000 0.000000 0.000000 -206 2.050000 0.000000 0.000000 -207 2.060000 0.000000 0.000000 -208 2.070000 0.000000 0.000000 -209 2.080000 0.000000 0.000000 -210 2.090000 0.000000 0.000000 -211 2.100000 0.000000 0.000000 -212 2.110000 0.000000 0.000000 -213 2.120000 0.000000 0.000000 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.0 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999860 -0.037195 -115 1.140000 -0.999241 -0.086503 -116 1.150000 -0.998130 -0.135725 -117 1.160000 -0.996527 -0.184813 -118 1.170000 -0.994434 -0.233719 -119 1.180000 -0.991854 -0.282395 -120 1.190000 -0.988787 -0.330791 -121 1.200000 -0.985239 -0.378862 -122 1.210000 -0.981211 -0.426558 -123 1.220000 -0.976709 -0.473833 -124 1.230000 -0.971736 -0.520641 -125 1.240000 -0.966298 -0.566935 -126 1.250000 -0.960399 -0.612669 -127 1.260000 -0.954047 -0.657799 -128 1.270000 -0.947246 -0.702280 -129 1.280000 -0.940003 -0.746067 -130 1.290000 -0.932327 -0.789119 -131 1.300000 -0.924224 -0.831391 -132 1.310000 -0.915702 -0.872843 -133 1.320000 -0.906770 -0.913434 -134 1.330000 -0.897436 -0.953123 -135 1.340000 -0.887710 -0.991872 -136 1.350000 -0.877602 -1.029642 -137 1.360000 -0.867121 -1.066395 -138 1.370000 -0.856277 -1.102096 -139 1.380000 -0.845082 -1.136710 -140 1.390000 -0.833547 -1.170202 -141 1.400000 -0.821682 -1.202539 -142 1.410000 -0.809500 -1.233689 -143 1.420000 -0.797013 -1.263622 -144 1.430000 -0.784232 -1.292307 -145 1.440000 -0.771171 -1.319717 -146 1.450000 -0.757842 -1.345825 -147 1.460000 -0.744259 -1.370605 -148 1.470000 -0.730434 -1.394032 -149 1.480000 -0.716383 -1.416083 -150 1.490000 -0.702117 -1.436737 -151 1.500000 -0.687653 -1.455973 -152 1.510000 -0.673003 -1.473772 -153 1.520000 -0.658182 -1.490117 -154 1.530000 -0.643205 -1.504991 -155 1.540000 -0.628087 -1.518380 -156 1.550000 -0.612843 -1.530270 -157 1.560000 -0.597487 -1.540650 -158 1.570000 -0.582035 -1.549510 -159 1.580000 -0.566502 -1.556841 -160 1.590000 -0.550903 -1.562635 -161 1.600000 -0.535254 -1.566887 -162 1.610000 -0.519570 -1.569593 -163 1.620000 -0.503867 -1.570749 -164 1.630000 -0.488161 -1.570356 -165 1.640000 -0.472465 -1.568413 -166 1.650000 -0.456797 -1.564922 -167 1.660000 -0.441172 -1.559886 -168 1.670000 -0.425605 -1.553311 -169 1.680000 -0.410111 -1.545204 -170 1.690000 -0.394706 -1.535571 -171 1.700000 -0.379405 -1.524423 -172 1.710000 -0.364222 -1.511770 -173 1.720000 -0.349174 -1.497626 -174 1.730000 -0.334275 -1.482003 -175 1.740000 -0.319539 -1.464918 -176 1.750000 -0.304981 -1.446388 -177 1.760000 -0.290616 -1.426430 -178 1.770000 -0.276457 -1.405064 -179 1.780000 -0.262519 -1.382311 -180 1.790000 -0.248816 -1.358195 -181 1.800000 -0.235360 -1.332738 -182 1.810000 -0.222165 -1.305965 -183 1.820000 -0.209245 -1.277904 -184 1.830000 -0.196611 -1.248582 -185 1.840000 -0.184277 -1.218028 -186 1.850000 -0.172255 -1.186271 -187 1.860000 -0.160556 -1.153344 -188 1.870000 -0.149192 -1.119279 -189 1.880000 -0.138174 -1.084109 -190 1.890000 -0.127513 -1.047869 -191 1.900000 -0.117220 -1.010595 -192 1.910000 -0.107305 -0.972323 -193 1.920000 -0.097777 -0.933093 -194 1.930000 -0.088646 -0.892941 -195 1.940000 -0.079921 -0.851908 -196 1.950000 -0.071610 -0.810034 -197 1.960000 -0.063723 -0.767361 -198 1.970000 -0.056266 -0.723931 -199 1.980000 -0.049247 -0.679786 -200 1.990000 -0.042672 -0.634970 -201 2.000000 -0.036549 -0.589528 -202 2.010000 -0.030884 -0.543504 -203 2.020000 -0.025681 -0.496943 -204 2.030000 -0.020946 -0.449892 -205 2.040000 -0.016685 -0.402397 -206 2.050000 -0.012900 -0.354505 -207 2.060000 -0.009596 -0.306263 -208 2.070000 -0.006776 -0.257719 -209 2.080000 -0.004442 -0.208921 -210 2.090000 -0.002598 -0.159916 -211 2.100000 -0.001244 -0.110754 -212 2.110000 -0.000383 -0.061482 -213 2.120000 -0.000015 -0.012150 -214 2.130000 0.000000 0.000000 -215 2.140000 0.000000 0.000000 -216 2.150000 0.000000 0.000000 -217 2.160000 0.000000 0.000000 -218 2.170000 0.000000 0.000000 -219 2.180000 0.000000 0.000000 -220 2.190000 0.000000 0.000000 -221 2.200000 0.000000 0.000000 -222 2.210000 0.000000 0.000000 -223 2.220000 0.000000 0.000000 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.1 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999884 -0.030740 -115 1.140000 -0.999373 -0.071496 -116 1.150000 -0.998454 -0.112194 -117 1.160000 -0.997129 -0.152800 -118 1.170000 -0.995399 -0.193281 -119 1.180000 -0.993264 -0.233605 -120 1.190000 -0.990727 -0.273738 -121 1.200000 -0.987790 -0.313649 -122 1.210000 -0.984455 -0.353303 -123 1.220000 -0.980725 -0.392669 -124 1.230000 -0.976603 -0.431715 -125 1.240000 -0.972092 -0.470408 -126 1.250000 -0.967196 -0.508719 -127 1.260000 -0.961919 -0.546614 -128 1.270000 -0.956265 -0.584063 -129 1.280000 -0.950239 -0.621036 -130 1.290000 -0.943846 -0.657502 -131 1.300000 -0.937091 -0.693432 -132 1.310000 -0.929979 -0.728797 -133 1.320000 -0.922517 -0.763567 -134 1.330000 -0.914710 -0.797715 -135 1.340000 -0.906565 -0.831211 -136 1.350000 -0.898088 -0.864030 -137 1.360000 -0.889287 -0.896144 -138 1.370000 -0.880168 -0.927527 -139 1.380000 -0.870739 -0.958154 -140 1.390000 -0.861007 -0.987999 -141 1.400000 -0.850981 -1.017039 -142 1.410000 -0.840669 -1.045248 -143 1.420000 -0.830079 -1.072606 -144 1.430000 -0.819220 -1.099088 -145 1.440000 -0.808101 -1.124674 -146 1.450000 -0.796730 -1.149343 -147 1.460000 -0.785117 -1.173074 -148 1.470000 -0.773271 -1.195849 -149 1.480000 -0.761203 -1.217648 -150 1.490000 -0.748922 -1.238454 -151 1.500000 -0.736437 -1.258250 -152 1.510000 -0.723760 -1.277020 -153 1.520000 -0.710900 -1.294748 -154 1.530000 -0.697869 -1.311420 -155 1.540000 -0.684676 -1.327023 -156 1.550000 -0.671332 -1.341543 -157 1.560000 -0.657848 -1.354969 -158 1.570000 -0.644236 -1.367290 -159 1.580000 -0.630506 -1.378496 -160 1.590000 -0.616670 -1.388577 -161 1.600000 -0.602739 -1.397526 -162 1.610000 -0.588723 -1.405335 -163 1.620000 -0.574636 -1.411998 -164 1.630000 -0.560487 -1.417509 -165 1.640000 -0.546289 -1.421864 -166 1.650000 -0.532054 -1.425059 -167 1.660000 -0.517792 -1.427092 -168 1.670000 -0.503516 -1.427961 -169 1.680000 -0.489237 -1.427666 -170 1.690000 -0.474966 -1.426206 -171 1.700000 -0.460716 -1.423582 -172 1.710000 -0.446499 -1.419798 -173 1.720000 -0.432324 -1.414856 -174 1.730000 -0.418205 -1.408759 -175 1.740000 -0.404153 -1.401514 -176 1.750000 -0.390179 -1.393126 -177 1.760000 -0.376294 -1.383601 -178 1.770000 -0.362511 -1.372948 -179 1.780000 -0.348839 -1.361175 -180 1.790000 -0.335291 -1.348292 -181 1.800000 -0.321877 -1.334309 -182 1.810000 -0.308608 -1.319238 -183 1.820000 -0.295496 -1.303091 -184 1.830000 -0.282550 -1.285881 -185 1.840000 -0.269782 -1.267622 -186 1.850000 -0.257201 -1.248329 -187 1.860000 -0.244818 -1.228018 -188 1.870000 -0.232644 -1.206706 -189 1.880000 -0.220688 -1.184410 -190 1.890000 -0.208959 -1.161147 -191 1.900000 -0.197468 -1.136937 -192 1.910000 -0.186223 -1.111800 -193 1.920000 -0.175235 -1.085757 -194 1.930000 -0.164511 -1.058827 -195 1.940000 -0.154061 -1.031034 -196 1.950000 -0.143893 -1.002401 -197 1.960000 -0.134016 -0.972949 -198 1.970000 -0.124437 -0.942704 -199 1.980000 -0.115164 -0.911690 -200 1.990000 -0.106206 -0.879933 -201 2.000000 -0.097568 -0.847458 -202 2.010000 -0.089259 -0.814292 -203 2.020000 -0.081284 -0.780461 -204 2.030000 -0.073652 -0.745994 -205 2.040000 -0.066367 -0.710919 -206 2.050000 -0.059435 -0.675264 -207 2.060000 -0.052863 -0.639057 -208 2.070000 -0.046656 -0.602330 -209 2.080000 -0.040818 -0.565112 -210 2.090000 -0.035355 -0.527432 -211 2.100000 -0.030271 -0.489323 -212 2.110000 -0.025570 -0.450814 -213 2.120000 -0.021256 -0.411937 -214 2.130000 -0.017332 -0.372725 -215 2.140000 -0.013802 -0.333209 -216 2.150000 -0.010669 -0.293421 -217 2.160000 -0.007935 -0.253393 -218 2.170000 -0.005602 -0.213159 -219 2.180000 -0.003672 -0.172751 -220 2.190000 -0.002147 -0.132202 -221 2.200000 -0.001028 -0.091545 -222 2.210000 -0.000317 -0.050814 -223 2.220000 -0.000012 -0.010041 -224 2.230000 0.000000 0.000000 -225 2.240000 0.000000 0.000000 -226 2.250000 0.000000 0.000000 -227 2.260000 0.000000 0.000000 -228 2.270000 0.000000 0.000000 -229 2.280000 0.000000 0.000000 -230 2.290000 0.000000 0.000000 -231 2.300000 0.000000 0.000000 -232 2.310000 0.000000 0.000000 -233 2.320000 0.000000 0.000000 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.2 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999903 -0.025830 -115 1.140000 -0.999473 -0.060080 -116 1.150000 -0.998701 -0.094289 -117 1.160000 -0.997587 -0.128434 -118 1.170000 -0.996133 -0.162490 -119 1.180000 -0.994338 -0.196435 -120 1.190000 -0.992205 -0.230245 -121 1.200000 -0.989734 -0.263897 -122 1.210000 -0.986927 -0.297369 -123 1.220000 -0.983787 -0.330637 -124 1.230000 -0.980315 -0.363678 -125 1.240000 -0.976514 -0.396470 -126 1.250000 -0.972387 -0.428990 -127 1.260000 -0.967935 -0.461216 -128 1.270000 -0.963163 -0.493126 -129 1.280000 -0.958074 -0.524698 -130 1.290000 -0.952671 -0.555911 -131 1.300000 -0.946957 -0.586742 -132 1.310000 -0.940937 -0.617172 -133 1.320000 -0.934615 -0.647178 -134 1.330000 -0.927995 -0.676741 -135 1.340000 -0.921082 -0.705840 -136 1.350000 -0.913880 -0.734455 -137 1.360000 -0.906394 -0.762567 -138 1.370000 -0.898630 -0.790157 -139 1.380000 -0.890593 -0.817204 -140 1.390000 -0.882288 -0.843692 -141 1.400000 -0.873721 -0.869602 -142 1.410000 -0.864898 -0.894915 -143 1.420000 -0.855825 -0.919615 -144 1.430000 -0.846508 -0.943685 -145 1.440000 -0.836953 -0.967108 -146 1.450000 -0.827168 -0.989869 -147 1.460000 -0.817158 -1.011951 -148 1.470000 -0.806931 -1.033339 -149 1.480000 -0.796494 -1.054019 -150 1.490000 -0.785853 -1.073977 -151 1.500000 -0.775017 -1.093199 -152 1.510000 -0.763992 -1.111672 -153 1.520000 -0.752786 -1.129382 -154 1.530000 -0.741407 -1.146319 -155 1.540000 -0.729862 -1.162470 -156 1.550000 -0.718160 -1.177825 -157 1.560000 -0.706308 -1.192372 -158 1.570000 -0.694315 -1.206102 -159 1.580000 -0.682189 -1.219005 -160 1.590000 -0.669938 -1.231073 -161 1.600000 -0.657570 -1.242297 -162 1.610000 -0.645095 -1.252670 -163 1.620000 -0.632520 -1.262184 -164 1.630000 -0.619854 -1.270833 -165 1.640000 -0.607106 -1.278611 -166 1.650000 -0.594285 -1.285513 -167 1.660000 -0.581399 -1.291534 -168 1.670000 -0.568457 -1.296670 -169 1.680000 -0.555468 -1.300917 -170 1.690000 -0.542442 -1.304273 -171 1.700000 -0.529386 -1.306734 -172 1.710000 -0.516310 -1.308300 -173 1.720000 -0.503223 -1.308970 -174 1.730000 -0.490133 -1.308742 -175 1.740000 -0.477051 -1.307617 -176 1.750000 -0.463984 -1.305597 -177 1.760000 -0.450942 -1.302681 -178 1.770000 -0.437933 -1.298873 -179 1.780000 -0.424968 -1.294174 -180 1.790000 -0.412053 -1.288588 -181 1.800000 -0.399199 -1.282120 -182 1.810000 -0.386413 -1.274772 -183 1.820000 -0.373706 -1.266551 -184 1.830000 -0.361085 -1.257462 -185 1.840000 -0.348560 -1.247511 -186 1.850000 -0.336138 -1.236706 -187 1.860000 -0.323828 -1.225052 -188 1.870000 -0.311640 -1.212559 -189 1.880000 -0.299580 -1.199235 -190 1.890000 -0.287658 -1.185089 -191 1.900000 -0.275881 -1.170131 -192 1.910000 -0.264258 -1.154371 -193 1.920000 -0.252796 -1.137820 -194 1.930000 -0.241504 -1.120489 -195 1.940000 -0.230389 -1.102390 -196 1.950000 -0.219459 -1.083535 -197 1.960000 -0.208721 -1.063938 -198 1.970000 -0.198182 -1.043612 -199 1.980000 -0.187851 -1.022570 -200 1.990000 -0.177733 -1.000828 -201 2.000000 -0.167837 -0.978400 -202 2.010000 -0.158168 -0.955301 -203 2.020000 -0.148733 -0.931547 -204 2.030000 -0.139539 -0.907155 -205 2.040000 -0.130592 -0.882142 -206 2.050000 -0.121898 -0.856524 -207 2.060000 -0.113463 -0.830318 -208 2.070000 -0.105293 -0.803544 -209 2.080000 -0.097394 -0.776219 -210 2.090000 -0.089771 -0.748362 -211 2.100000 -0.082429 -0.719992 -212 2.110000 -0.075373 -0.691129 -213 2.120000 -0.068608 -0.661792 -214 2.130000 -0.062138 -0.632001 -215 2.140000 -0.055969 -0.601777 -216 2.150000 -0.050104 -0.571141 -217 2.160000 -0.044548 -0.540114 -218 2.170000 -0.039303 -0.508716 -219 2.180000 -0.034374 -0.476970 -220 2.190000 -0.029765 -0.444896 -221 2.200000 -0.025478 -0.412518 -222 2.210000 -0.021515 -0.379857 -223 2.220000 -0.017881 -0.346936 -224 2.230000 -0.014577 -0.313777 -225 2.240000 -0.011606 -0.280403 -226 2.250000 -0.008970 -0.246837 -227 2.260000 -0.006670 -0.213101 -228 2.270000 -0.004709 -0.179220 -229 2.280000 -0.003086 -0.145216 -230 2.290000 -0.001805 -0.111112 -231 2.300000 -0.000864 -0.076932 -232 2.310000 -0.000266 -0.042699 -233 2.320000 -0.000010 -0.008437 -234 2.330000 0.000000 0.000000 -235 2.340000 0.000000 0.000000 -236 2.350000 0.000000 0.000000 -237 2.360000 0.000000 0.000000 -238 2.370000 0.000000 0.000000 -239 2.380000 0.000000 0.000000 -240 2.390000 0.000000 0.000000 -241 2.400000 0.000000 0.000000 -242 2.410000 0.000000 0.000000 -243 2.420000 0.000000 0.000000 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.3 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999917 -0.022010 -115 1.140000 -0.999551 -0.051196 -116 1.150000 -0.998893 -0.080352 -117 1.160000 -0.997944 -0.109461 -118 1.170000 -0.996704 -0.138506 -119 1.180000 -0.995174 -0.167470 -120 1.190000 -0.993355 -0.196337 -121 1.200000 -0.991248 -0.225088 -122 1.210000 -0.988854 -0.253709 -123 1.220000 -0.986174 -0.282181 -124 1.230000 -0.983211 -0.310488 -125 1.240000 -0.979965 -0.338614 -126 1.250000 -0.976439 -0.366543 -127 1.260000 -0.972635 -0.394257 -128 1.270000 -0.968555 -0.421741 -129 1.280000 -0.964201 -0.448979 -130 1.290000 -0.959576 -0.475955 -131 1.300000 -0.954683 -0.502652 -132 1.310000 -0.949524 -0.529056 -133 1.320000 -0.944103 -0.555152 -134 1.330000 -0.938422 -0.580923 -135 1.340000 -0.932485 -0.606354 -136 1.350000 -0.926296 -0.631432 -137 1.360000 -0.919858 -0.656141 -138 1.370000 -0.913175 -0.680467 -139 1.380000 -0.906250 -0.704395 -140 1.390000 -0.899088 -0.727912 -141 1.400000 -0.891693 -0.751004 -142 1.410000 -0.884069 -0.773657 -143 1.420000 -0.876221 -0.795859 -144 1.430000 -0.868154 -0.817596 -145 1.440000 -0.859871 -0.838855 -146 1.450000 -0.851378 -0.859625 -147 1.460000 -0.842680 -0.879892 -148 1.470000 -0.833782 -0.899646 -149 1.480000 -0.824689 -0.918874 -150 1.490000 -0.815407 -0.937566 -151 1.500000 -0.805940 -0.955710 -152 1.510000 -0.796294 -0.973296 -153 1.520000 -0.786476 -0.990314 -154 1.530000 -0.776490 -1.006753 -155 1.540000 -0.766343 -1.022605 -156 1.550000 -0.756040 -1.037859 -157 1.560000 -0.745587 -1.052507 -158 1.570000 -0.734992 -1.066541 -159 1.580000 -0.724259 -1.079952 -160 1.590000 -0.713395 -1.092732 -161 1.600000 -0.702406 -1.104874 -162 1.610000 -0.691299 -1.116371 -163 1.620000 -0.680081 -1.127215 -164 1.630000 -0.668757 -1.137402 -165 1.640000 -0.657335 -1.146924 -166 1.650000 -0.645821 -1.155777 -167 1.660000 -0.634222 -1.163955 -168 1.670000 -0.622544 -1.171452 -169 1.680000 -0.610795 -1.178266 -170 1.690000 -0.598981 -1.184392 -171 1.700000 -0.587109 -1.189826 -172 1.710000 -0.575187 -1.194565 -173 1.720000 -0.563220 -1.198607 -174 1.730000 -0.551217 -1.201949 -175 1.740000 -0.539184 -1.204589 -176 1.750000 -0.527128 -1.206525 -177 1.760000 -0.515056 -1.207757 -178 1.770000 -0.502975 -1.208283 -179 1.780000 -0.490892 -1.208104 -180 1.790000 -0.478815 -1.207220 -181 1.800000 -0.466750 -1.205630 -182 1.810000 -0.454705 -1.203337 -183 1.820000 -0.442686 -1.200340 -184 1.830000 -0.430700 -1.196643 -185 1.840000 -0.418755 -1.192247 -186 1.850000 -0.406858 -1.187155 -187 1.860000 -0.395015 -1.181369 -188 1.870000 -0.383233 -1.174893 -189 1.880000 -0.371519 -1.167732 -190 1.890000 -0.359880 -1.159888 -191 1.900000 -0.348324 -1.151367 -192 1.910000 -0.336855 -1.142174 -193 1.920000 -0.325482 -1.132314 -194 1.930000 -0.314211 -1.121793 -195 1.940000 -0.303049 -1.110616 -196 1.950000 -0.292001 -1.098791 -197 1.960000 -0.281075 -1.086324 -198 1.970000 -0.270277 -1.073223 -199 1.980000 -0.259613 -1.059495 -200 1.990000 -0.249089 -1.045148 -201 2.000000 -0.238712 -1.030191 -202 2.010000 -0.228487 -1.014633 -203 2.020000 -0.218421 -0.998482 -204 2.030000 -0.208519 -0.981748 -205 2.040000 -0.198788 -0.964440 -206 2.050000 -0.189232 -0.946569 -207 2.060000 -0.179858 -0.928146 -208 2.070000 -0.170671 -0.909180 -209 2.080000 -0.161677 -0.889684 -210 2.090000 -0.152879 -0.869668 -211 2.100000 -0.144285 -0.849144 -212 2.110000 -0.135898 -0.828125 -213 2.120000 -0.127724 -0.806621 -214 2.130000 -0.119767 -0.784647 -215 2.140000 -0.112033 -0.762214 -216 2.150000 -0.104524 -0.739337 -217 2.160000 -0.097247 -0.716027 -218 2.170000 -0.090205 -0.692300 -219 2.180000 -0.083403 -0.668168 -220 2.190000 -0.076843 -0.643646 -221 2.200000 -0.070531 -0.618748 -222 2.210000 -0.064469 -0.593489 -223 2.220000 -0.058662 -0.567883 -224 2.230000 -0.053113 -0.541946 -225 2.240000 -0.047824 -0.515692 -226 2.250000 -0.042800 -0.489137 -227 2.260000 -0.038043 -0.462296 -228 2.270000 -0.033555 -0.435185 -229 2.280000 -0.029340 -0.407820 -230 2.290000 -0.025399 -0.380217 -231 2.300000 -0.021736 -0.352392 -232 2.310000 -0.018352 -0.324362 -233 2.320000 -0.015250 -0.296141 -234 2.330000 -0.012430 -0.267748 -235 2.340000 -0.009895 -0.239199 -236 2.350000 -0.007647 -0.210510 -237 2.360000 -0.005685 -0.181697 -238 2.370000 -0.004013 -0.152779 -239 2.380000 -0.002630 -0.123772 -240 2.390000 -0.001538 -0.094692 -241 2.400000 -0.000736 -0.065557 -242 2.410000 -0.000227 -0.036384 -243 2.420000 -0.000009 -0.007189 -244 2.430000 0.000000 0.000000 -245 2.440000 0.000000 0.000000 -246 2.450000 0.000000 0.000000 -247 2.460000 0.000000 0.000000 -248 2.470000 0.000000 0.000000 -249 2.480000 0.000000 0.000000 -250 2.490000 0.000000 0.000000 -251 2.500000 0.000000 0.000000 -252 2.510000 0.000000 0.000000 -253 2.520000 0.000000 0.000000 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.4 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999928 -0.018978 -115 1.140000 -0.999613 -0.044145 -116 1.150000 -0.999046 -0.069290 -117 1.160000 -0.998227 -0.094400 -118 1.170000 -0.997158 -0.119462 -119 1.180000 -0.995838 -0.144464 -120 1.190000 -0.994269 -0.169394 -121 1.200000 -0.992451 -0.194238 -122 1.210000 -0.990384 -0.218985 -123 1.220000 -0.988071 -0.243621 -124 1.230000 -0.985512 -0.268134 -125 1.240000 -0.982709 -0.292513 -126 1.250000 -0.979663 -0.316744 -127 1.260000 -0.976375 -0.340816 -128 1.270000 -0.972847 -0.364716 -129 1.280000 -0.969081 -0.388432 -130 1.290000 -0.965079 -0.411953 -131 1.300000 -0.960843 -0.435266 -132 1.310000 -0.956374 -0.458361 -133 1.320000 -0.951676 -0.481224 -134 1.330000 -0.946751 -0.503845 -135 1.340000 -0.941600 -0.526213 -136 1.350000 -0.936227 -0.548315 -137 1.360000 -0.930635 -0.570142 -138 1.370000 -0.924825 -0.591681 -139 1.380000 -0.918802 -0.612922 -140 1.390000 -0.912568 -0.633855 -141 1.400000 -0.906126 -0.654469 -142 1.410000 -0.899480 -0.674753 -143 1.420000 -0.892632 -0.694697 -144 1.430000 -0.885587 -0.714291 -145 1.440000 -0.878347 -0.733526 -146 1.450000 -0.870918 -0.752392 -147 1.460000 -0.863301 -0.770878 -148 1.470000 -0.855501 -0.788977 -149 1.480000 -0.847523 -0.806678 -150 1.490000 -0.839369 -0.823973 -151 1.500000 -0.831045 -0.840853 -152 1.510000 -0.822553 -0.857310 -153 1.520000 -0.813900 -0.873335 -154 1.530000 -0.805088 -0.888920 -155 1.540000 -0.796123 -0.904058 -156 1.550000 -0.787009 -0.918740 -157 1.560000 -0.777750 -0.932960 -158 1.570000 -0.768351 -0.946710 -159 1.580000 -0.758817 -0.959983 -160 1.590000 -0.749153 -0.972773 -161 1.600000 -0.739363 -0.985073 -162 1.610000 -0.729453 -0.996878 -163 1.620000 -0.719427 -1.008180 -164 1.630000 -0.709291 -1.018974 -165 1.640000 -0.699050 -1.029256 -166 1.650000 -0.688708 -1.039019 -167 1.660000 -0.678271 -1.048259 -168 1.670000 -0.667744 -1.056971 -169 1.680000 -0.657133 -1.065151 -170 1.690000 -0.646443 -1.072795 -171 1.700000 -0.635679 -1.079898 -172 1.710000 -0.624847 -1.086458 -173 1.720000 -0.613952 -1.092471 -174 1.730000 -0.602999 -1.097933 -175 1.740000 -0.591995 -1.102843 -176 1.750000 -0.580944 -1.107197 -177 1.760000 -0.569853 -1.110994 -178 1.770000 -0.558726 -1.114231 -179 1.780000 -0.547570 -1.116908 -180 1.790000 -0.536390 -1.119022 -181 1.800000 -0.525192 -1.120572 -182 1.810000 -0.513981 -1.121559 -183 1.820000 -0.502762 -1.121980 -184 1.830000 -0.491543 -1.121837 -185 1.840000 -0.480328 -1.121129 -186 1.850000 -0.469122 -1.119856 -187 1.860000 -0.457932 -1.118019 -188 1.870000 -0.446764 -1.115620 -189 1.880000 -0.435622 -1.112658 -190 1.890000 -0.424512 -1.109137 -191 1.900000 -0.413441 -1.105056 -192 1.910000 -0.402413 -1.100420 -193 1.920000 -0.391434 -1.095229 -194 1.930000 -0.380510 -1.089487 -195 1.940000 -0.369646 -1.083196 -196 1.950000 -0.358848 -1.076360 -197 1.960000 -0.348121 -1.068982 -198 1.970000 -0.337470 -1.061066 -199 1.980000 -0.326902 -1.052615 -200 1.990000 -0.316420 -1.043634 -201 2.000000 -0.306031 -1.034128 -202 2.010000 -0.295739 -1.024101 -203 2.020000 -0.285550 -1.013559 -204 2.030000 -0.275470 -1.002506 -205 2.040000 -0.265502 -0.990948 -206 2.050000 -0.255652 -0.978892 -207 2.060000 -0.245926 -0.966342 -208 2.070000 -0.236327 -0.953306 -209 2.080000 -0.226861 -0.939790 -210 2.090000 -0.217533 -0.925800 -211 2.100000 -0.208347 -0.911345 -212 2.110000 -0.199307 -0.896430 -213 2.120000 -0.190420 -0.881064 -214 2.130000 -0.181688 -0.865255 -215 2.140000 -0.173116 -0.849010 -216 2.150000 -0.164709 -0.832337 -217 2.160000 -0.156471 -0.815245 -218 2.170000 -0.148405 -0.797743 -219 2.180000 -0.140517 -0.779839 -220 2.190000 -0.132810 -0.761542 -221 2.200000 -0.125288 -0.742862 -222 2.210000 -0.117954 -0.723808 -223 2.220000 -0.110813 -0.704390 -224 2.230000 -0.103867 -0.684616 -225 2.240000 -0.097121 -0.664498 -226 2.250000 -0.090578 -0.644046 -227 2.260000 -0.084242 -0.623269 -228 2.270000 -0.078114 -0.602178 -229 2.280000 -0.072199 -0.580784 -230 2.290000 -0.066499 -0.559098 -231 2.300000 -0.061018 -0.537130 -232 2.310000 -0.055758 -0.514892 -233 2.320000 -0.050721 -0.492394 -234 2.330000 -0.045911 -0.469648 -235 2.340000 -0.041329 -0.446666 -236 2.350000 -0.036978 -0.423459 -237 2.360000 -0.032860 -0.400039 -238 2.370000 -0.028978 -0.376418 -239 2.380000 -0.025333 -0.352606 -240 2.390000 -0.021926 -0.328618 -241 2.400000 -0.018761 -0.304464 -242 2.410000 -0.015838 -0.280156 -243 2.420000 -0.013158 -0.255707 -244 2.430000 -0.010724 -0.231130 -245 2.440000 -0.008536 -0.206436 -246 2.450000 -0.006596 -0.181639 -247 2.460000 -0.004903 -0.156750 -248 2.470000 -0.003461 -0.131782 -249 2.480000 -0.002268 -0.106747 -250 2.490000 -0.001326 -0.081659 -251 2.500000 -0.000635 -0.056530 -252 2.510000 -0.000195 -0.031372 -253 2.520000 -0.000008 -0.006199 -254 2.530000 0.000000 0.000000 -255 2.540000 0.000000 0.000000 -256 2.550000 0.000000 0.000000 -257 2.560000 0.000000 0.000000 -258 2.570000 0.000000 0.000000 -259 2.580000 0.000000 0.000000 -260 2.590000 0.000000 0.000000 -261 2.600000 0.000000 0.000000 -262 2.610000 0.000000 0.000000 -263 2.620000 0.000000 0.000000 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.5 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999938 -0.016532 -115 1.140000 -0.999663 -0.038456 -116 1.150000 -0.999169 -0.060364 -117 1.160000 -0.998456 -0.082245 -118 1.170000 -0.997524 -0.104090 -119 1.180000 -0.996374 -0.125890 -120 1.190000 -0.995006 -0.147634 -121 1.200000 -0.993421 -0.169313 -122 1.210000 -0.991620 -0.190918 -123 1.220000 -0.989603 -0.212440 -124 1.230000 -0.987372 -0.233868 -125 1.240000 -0.984926 -0.255194 -126 1.250000 -0.982268 -0.276407 -127 1.260000 -0.979399 -0.297500 -128 1.270000 -0.976319 -0.318462 -129 1.280000 -0.973030 -0.339284 -130 1.290000 -0.969533 -0.359958 -131 1.300000 -0.965831 -0.380473 -132 1.310000 -0.961925 -0.400822 -133 1.320000 -0.957815 -0.420995 -134 1.330000 -0.953505 -0.440983 -135 1.340000 -0.948996 -0.460778 -136 1.350000 -0.944290 -0.480371 -137 1.360000 -0.939390 -0.499753 -138 1.370000 -0.934296 -0.518915 -139 1.380000 -0.929012 -0.537851 -140 1.390000 -0.923540 -0.556550 -141 1.400000 -0.917882 -0.575005 -142 1.410000 -0.912041 -0.593208 -143 1.420000 -0.906019 -0.611151 -144 1.430000 -0.899818 -0.628825 -145 1.440000 -0.893443 -0.646224 -146 1.450000 -0.886895 -0.663339 -147 1.460000 -0.880177 -0.680164 -148 1.470000 -0.873293 -0.696690 -149 1.480000 -0.866244 -0.712910 -150 1.490000 -0.859035 -0.728818 -151 1.500000 -0.851669 -0.744406 -152 1.510000 -0.844148 -0.759668 -153 1.520000 -0.836477 -0.774596 -154 1.530000 -0.828658 -0.789184 -155 1.540000 -0.820694 -0.803427 -156 1.550000 -0.812590 -0.817317 -157 1.560000 -0.804349 -0.830848 -158 1.570000 -0.795975 -0.844015 -159 1.580000 -0.787470 -0.856812 -160 1.590000 -0.778840 -0.869233 -161 1.600000 -0.770087 -0.881273 -162 1.610000 -0.761215 -0.892926 -163 1.620000 -0.752229 -0.904188 -164 1.630000 -0.743133 -0.915053 -165 1.640000 -0.733930 -0.925516 -166 1.650000 -0.724624 -0.935574 -167 1.660000 -0.715220 -0.945221 -168 1.670000 -0.705721 -0.954454 -169 1.680000 -0.696132 -0.963267 -170 1.690000 -0.686457 -0.971659 -171 1.700000 -0.676700 -0.979624 -172 1.710000 -0.666866 -0.987160 -173 1.720000 -0.656958 -0.994262 -174 1.730000 -0.646982 -1.000929 -175 1.740000 -0.636941 -1.007156 -176 1.750000 -0.626841 -1.012942 -177 1.760000 -0.616684 -1.018283 -178 1.770000 -0.606476 -1.023177 -179 1.780000 -0.596222 -1.027623 -180 1.790000 -0.585925 -1.031618 -181 1.800000 -0.575591 -1.035161 -182 1.810000 -0.565224 -1.038249 -183 1.820000 -0.554828 -1.040883 -184 1.830000 -0.544408 -1.043059 -185 1.840000 -0.533968 -1.044778 -186 1.850000 -0.523514 -1.046039 -187 1.860000 -0.513049 -1.046841 -188 1.870000 -0.502578 -1.047184 -189 1.880000 -0.492107 -1.047067 -190 1.890000 -0.481638 -1.046491 -191 1.900000 -0.471178 -1.045456 -192 1.910000 -0.460731 -1.043963 -193 1.920000 -0.450301 -1.042011 -194 1.930000 -0.439892 -1.039603 -195 1.940000 -0.429510 -1.036739 -196 1.950000 -0.419159 -1.033419 -197 1.960000 -0.408843 -1.029647 -198 1.970000 -0.398567 -1.025423 -199 1.980000 -0.388336 -1.020749 -200 1.990000 -0.378154 -1.015627 -201 2.000000 -0.368025 -1.010060 -202 2.010000 -0.357954 -1.004050 -203 2.020000 -0.347946 -0.997599 -204 2.030000 -0.338004 -0.990711 -205 2.040000 -0.328133 -0.983389 -206 2.050000 -0.318337 -0.975635 -207 2.060000 -0.308622 -0.967453 -208 2.070000 -0.298990 -0.958846 -209 2.080000 -0.289446 -0.949819 -210 2.090000 -0.279995 -0.940376 -211 2.100000 -0.270640 -0.930520 -212 2.110000 -0.261386 -0.920255 -213 2.120000 -0.252236 -0.909588 -214 2.130000 -0.243195 -0.898521 -215 2.140000 -0.234267 -0.887060 -216 2.150000 -0.225455 -0.875210 -217 2.160000 -0.216764 -0.862976 -218 2.170000 -0.208197 -0.850363 -219 2.180000 -0.199758 -0.837378 -220 2.190000 -0.191451 -0.824025 -221 2.200000 -0.183279 -0.810311 -222 2.210000 -0.175246 -0.796241 -223 2.220000 -0.167355 -0.781822 -224 2.230000 -0.159610 -0.767060 -225 2.240000 -0.152015 -0.751962 -226 2.250000 -0.144572 -0.736534 -227 2.260000 -0.137285 -0.720783 -228 2.270000 -0.130158 -0.704715 -229 2.280000 -0.123192 -0.688339 -230 2.290000 -0.116392 -0.671661 -231 2.300000 -0.109760 -0.654688 -232 2.310000 -0.103299 -0.637427 -233 2.320000 -0.097012 -0.619888 -234 2.330000 -0.090902 -0.602076 -235 2.340000 -0.084972 -0.584000 -236 2.350000 -0.079223 -0.565668 -237 2.360000 -0.073659 -0.547088 -238 2.370000 -0.068282 -0.528268 -239 2.380000 -0.063095 -0.509216 -240 2.390000 -0.058099 -0.489941 -241 2.400000 -0.053296 -0.470451 -242 2.410000 -0.048690 -0.450755 -243 2.420000 -0.044282 -0.430861 -244 2.430000 -0.040074 -0.410778 -245 2.440000 -0.036067 -0.390515 -246 2.450000 -0.032264 -0.370080 -247 2.460000 -0.028666 -0.349483 -248 2.470000 -0.025275 -0.328733 -249 2.480000 -0.022092 -0.307839 -250 2.490000 -0.019118 -0.286809 -251 2.500000 -0.016356 -0.265654 -252 2.510000 -0.013806 -0.244382 -253 2.520000 -0.011469 -0.223004 -254 2.530000 -0.009346 -0.201527 -255 2.540000 -0.007439 -0.179962 -256 2.550000 -0.005747 -0.158318 -257 2.560000 -0.004272 -0.136604 -258 2.570000 -0.003015 -0.114831 -259 2.580000 -0.001976 -0.093007 -260 2.590000 -0.001155 -0.071142 -261 2.600000 -0.000553 -0.049247 -262 2.610000 -0.000170 -0.027329 -263 2.620000 -0.000007 -0.005400 -264 2.630000 0.000000 0.000000 -265 2.640000 0.000000 0.000000 -266 2.650000 0.000000 0.000000 -267 2.660000 0.000000 0.000000 -268 2.670000 0.000000 0.000000 -269 2.680000 0.000000 0.000000 -270 2.690000 0.000000 0.000000 -271 2.700000 0.000000 0.000000 -272 2.710000 0.000000 0.000000 -273 2.720000 0.000000 0.000000 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.6 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999945 -0.014530 -115 1.140000 -0.999704 -0.033800 -116 1.150000 -0.999269 -0.053058 -117 1.160000 -0.998642 -0.072295 -118 1.170000 -0.997823 -0.091504 -119 1.180000 -0.996813 -0.110678 -120 1.190000 -0.995610 -0.129809 -121 1.200000 -0.994217 -0.148890 -122 1.210000 -0.992632 -0.167914 -123 1.220000 -0.990858 -0.186872 -124 1.230000 -0.988895 -0.205759 -125 1.240000 -0.986744 -0.224567 -126 1.250000 -0.984404 -0.243288 -127 1.260000 -0.981878 -0.261915 -128 1.270000 -0.979166 -0.280441 -129 1.280000 -0.976270 -0.298859 -130 1.290000 -0.973189 -0.317162 -131 1.300000 -0.969927 -0.335343 -132 1.310000 -0.966483 -0.353394 -133 1.320000 -0.962859 -0.371309 -134 1.330000 -0.959057 -0.389081 -135 1.340000 -0.955078 -0.406703 -136 1.350000 -0.950924 -0.424169 -137 1.360000 -0.946595 -0.441470 -138 1.370000 -0.942095 -0.458602 -139 1.380000 -0.937424 -0.475556 -140 1.390000 -0.932584 -0.492328 -141 1.400000 -0.927578 -0.508909 -142 1.410000 -0.922407 -0.525294 -143 1.420000 -0.917073 -0.541477 -144 1.430000 -0.911578 -0.557451 -145 1.440000 -0.905925 -0.573211 -146 1.450000 -0.900115 -0.588749 -147 1.460000 -0.894150 -0.604060 -148 1.470000 -0.888034 -0.619138 -149 1.480000 -0.881768 -0.633978 -150 1.490000 -0.875355 -0.648573 -151 1.500000 -0.868798 -0.662918 -152 1.510000 -0.862098 -0.677008 -153 1.520000 -0.855258 -0.690836 -154 1.530000 -0.848282 -0.704399 -155 1.540000 -0.841171 -0.717689 -156 1.550000 -0.833929 -0.730703 -157 1.560000 -0.826558 -0.743436 -158 1.570000 -0.819061 -0.755882 -159 1.580000 -0.811442 -0.768036 -160 1.590000 -0.803702 -0.779894 -161 1.600000 -0.795845 -0.791452 -162 1.610000 -0.787874 -0.802704 -163 1.620000 -0.779792 -0.813647 -164 1.630000 -0.771602 -0.824276 -165 1.640000 -0.763307 -0.834588 -166 1.650000 -0.754911 -0.844578 -167 1.660000 -0.746417 -0.854242 -168 1.670000 -0.737827 -0.863577 -169 1.680000 -0.729146 -0.872579 -170 1.690000 -0.720377 -0.881244 -171 1.700000 -0.711522 -0.889570 -172 1.710000 -0.702587 -0.897553 -173 1.720000 -0.693573 -0.905190 -174 1.730000 -0.684484 -0.912478 -175 1.740000 -0.675324 -0.919414 -176 1.750000 -0.666097 -0.925995 -177 1.760000 -0.656805 -0.932220 -178 1.770000 -0.647454 -0.938085 -179 1.780000 -0.638045 -0.943589 -180 1.790000 -0.628583 -0.948729 -181 1.800000 -0.619072 -0.953503 -182 1.810000 -0.609514 -0.957909 -183 1.820000 -0.599915 -0.961947 -184 1.830000 -0.590277 -0.965613 -185 1.840000 -0.580604 -0.968907 -186 1.850000 -0.570900 -0.971828 -187 1.860000 -0.561168 -0.974373 -188 1.870000 -0.551413 -0.976544 -189 1.880000 -0.541639 -0.978338 -190 1.890000 -0.531848 -0.979754 -191 1.900000 -0.522045 -0.980793 -192 1.910000 -0.512233 -0.981454 -193 1.920000 -0.502417 -0.981736 -194 1.930000 -0.492600 -0.981640 -195 1.940000 -0.482786 -0.981166 -196 1.950000 -0.472978 -0.980313 -197 1.960000 -0.463181 -0.979082 -198 1.970000 -0.453397 -0.977474 -199 1.980000 -0.443632 -0.975489 -200 1.990000 -0.433889 -0.973128 -201 2.000000 -0.424171 -0.970392 -202 2.010000 -0.414482 -0.967282 -203 2.020000 -0.404827 -0.963798 -204 2.030000 -0.395208 -0.959944 -205 2.040000 -0.385629 -0.955719 -206 2.050000 -0.376094 -0.951125 -207 2.060000 -0.366608 -0.946165 -208 2.070000 -0.357172 -0.940841 -209 2.080000 -0.347792 -0.935153 -210 2.090000 -0.338471 -0.929105 -211 2.100000 -0.329211 -0.922699 -212 2.110000 -0.320018 -0.915937 -213 2.120000 -0.310894 -0.908822 -214 2.130000 -0.301842 -0.901357 -215 2.140000 -0.292868 -0.893544 -216 2.150000 -0.283973 -0.885387 -217 2.160000 -0.275161 -0.876888 -218 2.170000 -0.266436 -0.868051 -219 2.180000 -0.257801 -0.858880 -220 2.190000 -0.249260 -0.849377 -221 2.200000 -0.240815 -0.839548 -222 2.210000 -0.232470 -0.829394 -223 2.220000 -0.224228 -0.818921 -224 2.230000 -0.216092 -0.808132 -225 2.240000 -0.208066 -0.797031 -226 2.250000 -0.200153 -0.785623 -227 2.260000 -0.192355 -0.773912 -228 2.270000 -0.184676 -0.761903 -229 2.280000 -0.177118 -0.749600 -230 2.290000 -0.169684 -0.737009 -231 2.300000 -0.162379 -0.724133 -232 2.310000 -0.155203 -0.710977 -233 2.320000 -0.148160 -0.697548 -234 2.330000 -0.141253 -0.683850 -235 2.340000 -0.134484 -0.669888 -236 2.350000 -0.127856 -0.655668 -237 2.360000 -0.121371 -0.641196 -238 2.370000 -0.115033 -0.626476 -239 2.380000 -0.108843 -0.611514 -240 2.390000 -0.102803 -0.596317 -241 2.400000 -0.096917 -0.580890 -242 2.410000 -0.091186 -0.565239 -243 2.420000 -0.085613 -0.549370 -244 2.430000 -0.080199 -0.533289 -245 2.440000 -0.074948 -0.517002 -246 2.450000 -0.069860 -0.500517 -247 2.460000 -0.064938 -0.483838 -248 2.470000 -0.060184 -0.466973 -249 2.480000 -0.055599 -0.449928 -250 2.490000 -0.051186 -0.432709 -251 2.500000 -0.046946 -0.415323 -252 2.510000 -0.042880 -0.397778 -253 2.520000 -0.038991 -0.380079 -254 2.530000 -0.035279 -0.362233 -255 2.540000 -0.031746 -0.344248 -256 2.550000 -0.028394 -0.326130 -257 2.560000 -0.025224 -0.307887 -258 2.570000 -0.022237 -0.289525 -259 2.580000 -0.019434 -0.271051 -260 2.590000 -0.016816 -0.252472 -261 2.600000 -0.014385 -0.233797 -262 2.610000 -0.012141 -0.215031 -263 2.620000 -0.010085 -0.196182 -264 2.630000 -0.008217 -0.177258 -265 2.640000 -0.006540 -0.158265 -266 2.650000 -0.005052 -0.139211 -267 2.660000 -0.003756 -0.120104 -268 2.670000 -0.002650 -0.100950 -269 2.680000 -0.001737 -0.081757 -270 2.690000 -0.001015 -0.062533 -271 2.700000 -0.000486 -0.043285 -272 2.710000 -0.000150 -0.024020 -273 2.720000 -0.000006 -0.004746 -274 2.730000 0.000000 0.000000 -275 2.740000 0.000000 0.000000 -276 2.750000 0.000000 0.000000 -277 2.760000 0.000000 0.000000 -278 2.770000 0.000000 0.000000 -279 2.780000 0.000000 0.000000 -280 2.790000 0.000000 0.000000 -281 2.800000 0.000000 0.000000 -282 2.810000 0.000000 0.000000 -283 2.820000 0.000000 0.000000 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.7 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999951 -0.012871 -115 1.140000 -0.999737 -0.029942 -116 1.150000 -0.999353 -0.047002 -117 1.160000 -0.998797 -0.064046 -118 1.170000 -0.998072 -0.081069 -119 1.180000 -0.997176 -0.098064 -120 1.190000 -0.996111 -0.115025 -121 1.200000 -0.994876 -0.131947 -122 1.210000 -0.993472 -0.148824 -123 1.220000 -0.991899 -0.165650 -124 1.230000 -0.990159 -0.182419 -125 1.240000 -0.988251 -0.199127 -126 1.250000 -0.986177 -0.215766 -127 1.260000 -0.983936 -0.232332 -128 1.270000 -0.981530 -0.248818 -129 1.280000 -0.978960 -0.265219 -130 1.290000 -0.976226 -0.281530 -131 1.300000 -0.973330 -0.297744 -132 1.310000 -0.970272 -0.313857 -133 1.320000 -0.967053 -0.329863 -134 1.330000 -0.963675 -0.345756 -135 1.340000 -0.960138 -0.361531 -136 1.350000 -0.956445 -0.377182 -137 1.360000 -0.952595 -0.392705 -138 1.370000 -0.948591 -0.408094 -139 1.380000 -0.944434 -0.423343 -140 1.390000 -0.940125 -0.438448 -141 1.400000 -0.935665 -0.453403 -142 1.410000 -0.931057 -0.468203 -143 1.420000 -0.926302 -0.482843 -144 1.430000 -0.921401 -0.497318 -145 1.440000 -0.916356 -0.511624 -146 1.450000 -0.911169 -0.525754 -147 1.460000 -0.905841 -0.539706 -148 1.470000 -0.900375 -0.553472 -149 1.480000 -0.894773 -0.567050 -150 1.490000 -0.889035 -0.580435 -151 1.500000 -0.883165 -0.593621 -152 1.510000 -0.877163 -0.606604 -153 1.520000 -0.871033 -0.619380 -154 1.530000 -0.864776 -0.631945 -155 1.540000 -0.858395 -0.644294 -156 1.550000 -0.851891 -0.656422 -157 1.560000 -0.845267 -0.668327 -158 1.570000 -0.838526 -0.680003 -159 1.580000 -0.831668 -0.691448 -160 1.590000 -0.824697 -0.702656 -161 1.600000 -0.817616 -0.713624 -162 1.610000 -0.810426 -0.724348 -163 1.620000 -0.803130 -0.734825 -164 1.630000 -0.795730 -0.745051 -165 1.640000 -0.788229 -0.755023 -166 1.650000 -0.780630 -0.764737 -167 1.660000 -0.772936 -0.774189 -168 1.670000 -0.765148 -0.783378 -169 1.680000 -0.757269 -0.792298 -170 1.690000 -0.749302 -0.800948 -171 1.700000 -0.741251 -0.809325 -172 1.710000 -0.733117 -0.817425 -173 1.720000 -0.724903 -0.825246 -174 1.730000 -0.716613 -0.832786 -175 1.740000 -0.708249 -0.840041 -176 1.750000 -0.699813 -0.847009 -177 1.760000 -0.691309 -0.853687 -178 1.770000 -0.682740 -0.860075 -179 1.780000 -0.674109 -0.866168 -180 1.790000 -0.665418 -0.871966 -181 1.800000 -0.656670 -0.877466 -182 1.810000 -0.647870 -0.882666 -183 1.820000 -0.639018 -0.887565 -184 1.830000 -0.630119 -0.892161 -185 1.840000 -0.621176 -0.896452 -186 1.850000 -0.612191 -0.900437 -187 1.860000 -0.603168 -0.904114 -188 1.870000 -0.594110 -0.907483 -189 1.880000 -0.585020 -0.910542 -190 1.890000 -0.575900 -0.913290 -191 1.900000 -0.566755 -0.915726 -192 1.910000 -0.557587 -0.917849 -193 1.920000 -0.548399 -0.919659 -194 1.930000 -0.539195 -0.921155 -195 1.940000 -0.529977 -0.922336 -196 1.950000 -0.520749 -0.923202 -197 1.960000 -0.511514 -0.923753 -198 1.970000 -0.502275 -0.923988 -199 1.980000 -0.493035 -0.923908 -200 1.990000 -0.483798 -0.923513 -201 2.000000 -0.474566 -0.922802 -202 2.010000 -0.465343 -0.921776 -203 2.020000 -0.456132 -0.920435 -204 2.030000 -0.446935 -0.918779 -205 2.040000 -0.437757 -0.916810 -206 2.050000 -0.428600 -0.914528 -207 2.060000 -0.419467 -0.911934 -208 2.070000 -0.410362 -0.909028 -209 2.080000 -0.401288 -0.905812 -210 2.090000 -0.392247 -0.902286 -211 2.100000 -0.383243 -0.898453 -212 2.110000 -0.374279 -0.894312 -213 2.120000 -0.365358 -0.889866 -214 2.130000 -0.356483 -0.885116 -215 2.140000 -0.347657 -0.880064 -216 2.150000 -0.338883 -0.874712 -217 2.160000 -0.330163 -0.869060 -218 2.170000 -0.321502 -0.863112 -219 2.180000 -0.312902 -0.856869 -220 2.190000 -0.304366 -0.850334 -221 2.200000 -0.295896 -0.843508 -222 2.210000 -0.287497 -0.836394 -223 2.220000 -0.279170 -0.828994 -224 2.230000 -0.270918 -0.821312 -225 2.240000 -0.262744 -0.813348 -226 2.250000 -0.254652 -0.805108 -227 2.260000 -0.246643 -0.796592 -228 2.270000 -0.238721 -0.787804 -229 2.280000 -0.230888 -0.778747 -230 2.290000 -0.223147 -0.769424 -231 2.300000 -0.215500 -0.759838 -232 2.310000 -0.207951 -0.749993 -233 2.320000 -0.200501 -0.739892 -234 2.330000 -0.193154 -0.729538 -235 2.340000 -0.185911 -0.718935 -236 2.350000 -0.178776 -0.708087 -237 2.360000 -0.171750 -0.696996 -238 2.370000 -0.164837 -0.685668 -239 2.380000 -0.158038 -0.674105 -240 2.390000 -0.151356 -0.662313 -241 2.400000 -0.144792 -0.650294 -242 2.410000 -0.138350 -0.638053 -243 2.420000 -0.132032 -0.625594 -244 2.430000 -0.125839 -0.612921 -245 2.440000 -0.119774 -0.600039 -246 2.450000 -0.113839 -0.586953 -247 2.460000 -0.108036 -0.573665 -248 2.470000 -0.102366 -0.560182 -249 2.480000 -0.096833 -0.546508 -250 2.490000 -0.091437 -0.532647 -251 2.500000 -0.086181 -0.518604 -252 2.510000 -0.081065 -0.504384 -253 2.520000 -0.076093 -0.489991 -254 2.530000 -0.071266 -0.475432 -255 2.540000 -0.066585 -0.460710 -256 2.550000 -0.062052 -0.445831 -257 2.560000 -0.057669 -0.430799 -258 2.570000 -0.053437 -0.415620 -259 2.580000 -0.049357 -0.400300 -260 2.590000 -0.045431 -0.384842 -261 2.600000 -0.041661 -0.369254 -262 2.610000 -0.038047 -0.353539 -263 2.620000 -0.034591 -0.337703 -264 2.630000 -0.031293 -0.321752 -265 2.640000 -0.028156 -0.305692 -266 2.650000 -0.025180 -0.289526 -267 2.660000 -0.022366 -0.273262 -268 2.670000 -0.019715 -0.256905 -269 2.680000 -0.017228 -0.240460 -270 2.690000 -0.014906 -0.223933 -271 2.700000 -0.012749 -0.207329 -272 2.710000 -0.010759 -0.190654 -273 2.720000 -0.008937 -0.173915 -274 2.730000 -0.007281 -0.157116 -275 2.740000 -0.005794 -0.140263 -276 2.750000 -0.004476 -0.123363 -277 2.760000 -0.003327 -0.106420 -278 2.770000 -0.002348 -0.089441 -279 2.780000 -0.001539 -0.072431 -280 2.790000 -0.000899 -0.055397 -281 2.800000 -0.000431 -0.038344 -282 2.810000 -0.000133 -0.021278 -283 2.820000 -0.000005 -0.004204 -284 2.830000 0.000000 0.000000 -285 2.840000 0.000000 0.000000 -286 2.850000 0.000000 0.000000 -287 2.860000 0.000000 0.000000 -288 2.870000 0.000000 0.000000 -289 2.880000 0.000000 0.000000 -290 2.890000 0.000000 0.000000 -291 2.900000 0.000000 0.000000 -292 2.910000 0.000000 0.000000 -293 2.920000 0.000000 0.000000 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - - -TAIL_TAIL_Wc_1.8 -N 301 R 0.000001 3.000000 - -1 0.000001 0.000000 0.000000 -2 0.010000 3999999999995999707725824.000000 4799999999997598070678224896.000000 -3 0.020000 976562499937500004352.000000 585937499981249777762304.000000 -4 0.030000 7526705687148720128.000000 3010682275956881096704.000000 -5 0.040000 238418578125000000.000000 71525573583984353280.000000 -6 0.050000 16383999744000000.000000 3932159969279997440.000000 -7 0.060000 1837574546257248.500000 367514917824838144.000000 -8 0.070000 288990429236596.312500 49541219354796968.000000 -9 0.080000 58207645654678.343750 8731147992610928.000000 -10 0.090000 14162817119182.900391 1888376117671434.750000 -11 0.100000 3999996000000.000000 479999760000000.500000 -12 0.110000 1274521012945.708496 139038779115662.093750 -13 0.120000 448625279546.553955 44862594934250.781250 -14 0.130000 171687100967.122345 15848078337188.726562 -15 0.140000 70553781072.250778 6047489716531.549805 -16 0.150000 30829035351.054977 2466336874723.629883 -17 0.160000 14210616296.622902 1065805162943.433594 -18 0.170000 6865346349.879549 484618532348.129211 -19 0.180000 3457603256.036191 230510803894.961182 -20 0.190000 1807158928.004511 114139038296.617722 -21 0.200000 976499999.999998 58591874999.999847 -22 0.210000 543739902.726732 31072184111.878654 -23 0.220000 311127628.299641 16971560078.724821 -24 0.230000 182499493.379421 9522417580.006592 -25 0.240000 109507052.064558 5475875881.316449 -26 0.250000 67092480.000000 3220832255.999991 -27 0.260000 41903049.941880 1934285732.237306 -28 0.270000 26639528.522336 1184208483.196407 -29 0.280000 17216873.260370 738043867.822060 -30 0.290000 11298625.429098 467668459.533016 -31 0.300000 7521218.724186 300958488.336427 -32 0.310000 5073808.319410 196492716.046068 -33 0.320000 3465721.661655 130034411.505164 -34 0.330000 2395143.138865 87152427.788625 -35 0.340000 1673561.082347 59112555.692539 -36 0.350000 1181528.973318 40546867.041137 -37 0.360000 842332.557402 28108378.157278 -38 0.370000 606071.119890 19681641.931764 -39 0.380000 439893.177446 13912339.662092 -40 0.390000 321924.360071 9922853.684245 -41 0.400000 237442.016602 7137908.935547 -42 0.410000 176435.450812 5176287.635225 -43 0.420000 132031.660059 3782743.515595 -44 0.430000 99468.250044 2784687.558254 -45 0.440000 75416.262744 2064324.130372 -46 0.450000 57529.220585 1540535.337797 -47 0.460000 44139.942254 1156983.644674 -48 0.470000 34054.846645 874222.695500 -49 0.480000 26413.181465 664417.646696 -50 0.490000 20589.881497 507780.654581 -51 0.500000 16128.000000 390144.000000 -52 0.510000 12691.351515 301294.396513 -53 0.520000 10031.077542 233820.872331 -54 0.530000 7961.876154 182311.949517 -55 0.540000 6344.988397 142792.224654 -56 0.550000 5075.941991 112324.247003 -57 0.560000 4075.667156 88725.341557 -58 0.570000 3284.018178 70364.910655 -59 0.580000 2655.022026 56018.454503 -60 0.590000 2153.374227 44761.819610 -61 0.600000 1751.840750 35894.153820 -62 0.610000 1429.321668 28881.467437 -63 0.620000 1169.400839 23315.070198 -64 0.630000 959.254371 18880.806522 -65 0.640000 788.825286 15336.170940 -66 0.650000 650.196650 12493.203783 -67 0.660000 537.113366 10205.647944 -68 0.670000 444.615844 8359.261950 -69 0.680000 368.758212 6864.481939 -70 0.690000 306.390715 5650.839586 -71 0.700000 254.991024 4662.698464 -72 0.710000 212.532986 3855.984565 -73 0.720000 177.384120 3195.669530 -74 0.730000 148.225307 2653.826099 -75 0.740000 123.987627 2208.120224 -76 0.750000 103.802544 1840.637693 -77 0.760000 86.962472 1536.967937 -78 0.770000 72.889471 1285.486272 -79 0.780000 61.110325 1076.789779 -80 0.790000 51.236635 903.252555 -81 0.800000 42.948872 758.673996 -82 0.810000 35.983576 637.999825 -83 0.820000 30.123043 537.100183 -84 0.830000 25.186999 452.592612 -85 0.840000 21.025860 381.700456 -86 0.850000 17.515264 322.139305 -87 0.860000 14.551619 272.025666 -88 0.870000 12.048476 229.803356 -89 0.880000 9.933566 194.184004 -90 0.890000 8.146368 164.098852 -91 0.900000 6.636119 138.659624 -92 0.910000 5.360169 117.126674 -93 0.920000 4.282632 98.883003 -94 0.930000 3.373272 83.413022 -95 0.940000 2.606573 70.285155 -96 0.950000 1.960975 59.137553 -97 0.960000 1.418239 49.666347 -98 0.970000 0.962916 41.615965 -99 0.980000 0.581905 34.771137 -100 0.990000 0.264083 28.950277 -101 1.000000 -0.000000 24.000000 -102 1.010000 -0.218384 19.790571 -103 1.020000 -0.397913 16.212117 -104 1.030000 -0.544418 13.171468 -105 1.040000 -0.662870 10.589529 -106 1.050000 -0.757512 8.399073 -107 1.060000 -0.831965 6.542902 -108 1.070000 -0.889321 4.972300 -109 1.080000 -0.932223 3.645731 -110 1.090000 -0.962930 2.527753 -111 1.100000 -0.983372 1.588095 -112 1.110000 -0.995200 0.800882 -113 1.120000 -0.999824 0.143980 -114 1.130000 -0.999957 -0.011481 -115 1.140000 -0.999766 -0.026708 -116 1.150000 -0.999423 -0.041927 -117 1.160000 -0.998927 -0.057133 -118 1.170000 -0.998280 -0.072321 -119 1.180000 -0.997481 -0.087488 -120 1.190000 -0.996530 -0.102628 -121 1.200000 -0.995428 -0.117737 -122 1.210000 -0.994176 -0.132810 -123 1.220000 -0.992772 -0.147842 -124 1.230000 -0.991219 -0.162830 -125 1.240000 -0.989516 -0.177768 -126 1.250000 -0.987664 -0.192651 -127 1.260000 -0.985663 -0.207476 -128 1.270000 -0.983515 -0.222238 -129 1.280000 -0.981219 -0.236932 -130 1.290000 -0.978776 -0.251554 -131 1.300000 -0.976188 -0.266099 -132 1.310000 -0.973454 -0.280564 -133 1.320000 -0.970577 -0.294942 -134 1.330000 -0.967556 -0.309231 -135 1.340000 -0.964393 -0.323426 -136 1.350000 -0.961088 -0.337522 -137 1.360000 -0.957642 -0.351516 -138 1.370000 -0.954058 -0.365402 -139 1.380000 -0.950335 -0.379177 -140 1.390000 -0.946475 -0.392837 -141 1.400000 -0.942478 -0.406376 -142 1.410000 -0.938347 -0.419793 -143 1.420000 -0.934083 -0.433081 -144 1.430000 -0.929686 -0.446237 -145 1.440000 -0.925159 -0.459257 -146 1.450000 -0.920502 -0.472138 -147 1.460000 -0.915716 -0.484875 -148 1.470000 -0.910805 -0.497464 -149 1.480000 -0.905768 -0.509901 -150 1.490000 -0.900607 -0.522183 -151 1.500000 -0.895325 -0.534306 -152 1.510000 -0.889922 -0.546266 -153 1.520000 -0.884400 -0.558060 -154 1.530000 -0.878761 -0.569684 -155 1.540000 -0.873007 -0.581134 -156 1.550000 -0.867139 -0.592408 -157 1.560000 -0.861159 -0.603501 -158 1.570000 -0.855069 -0.614410 -159 1.580000 -0.848872 -0.625132 -160 1.590000 -0.842567 -0.635663 -161 1.600000 -0.836159 -0.646001 -162 1.610000 -0.829648 -0.656142 -163 1.620000 -0.823037 -0.666083 -164 1.630000 -0.816327 -0.675822 -165 1.640000 -0.809521 -0.685354 -166 1.650000 -0.802621 -0.694678 -167 1.660000 -0.795628 -0.703790 -168 1.670000 -0.788546 -0.712688 -169 1.680000 -0.781375 -0.721368 -170 1.690000 -0.774119 -0.729829 -171 1.700000 -0.766779 -0.738068 -172 1.710000 -0.759358 -0.746081 -173 1.720000 -0.751858 -0.753868 -174 1.730000 -0.744282 -0.761425 -175 1.740000 -0.736631 -0.768750 -176 1.750000 -0.728908 -0.775840 -177 1.760000 -0.721115 -0.782695 -178 1.770000 -0.713254 -0.789311 -179 1.780000 -0.705329 -0.795686 -180 1.790000 -0.697341 -0.801819 -181 1.800000 -0.689294 -0.807708 -182 1.810000 -0.681188 -0.813351 -183 1.820000 -0.673027 -0.818746 -184 1.830000 -0.664814 -0.823892 -185 1.840000 -0.656550 -0.828787 -186 1.850000 -0.648239 -0.833429 -187 1.860000 -0.639883 -0.837818 -188 1.870000 -0.631484 -0.841951 -189 1.880000 -0.623045 -0.845828 -190 1.890000 -0.614568 -0.849447 -191 1.900000 -0.606056 -0.852807 -192 1.910000 -0.597513 -0.855908 -193 1.920000 -0.588939 -0.858748 -194 1.930000 -0.580339 -0.861326 -195 1.940000 -0.571714 -0.863642 -196 1.950000 -0.563067 -0.865695 -197 1.960000 -0.554401 -0.867484 -198 1.970000 -0.545718 -0.869009 -199 1.980000 -0.537021 -0.870269 -200 1.990000 -0.528313 -0.871264 -201 2.000000 -0.519597 -0.871994 -202 2.010000 -0.510874 -0.872458 -203 2.020000 -0.502149 -0.872657 -204 2.030000 -0.493422 -0.872589 -205 2.040000 -0.484698 -0.872256 -206 2.050000 -0.475978 -0.871657 -207 2.060000 -0.467265 -0.870792 -208 2.070000 -0.458563 -0.869663 -209 2.080000 -0.449873 -0.868268 -210 2.090000 -0.441198 -0.866609 -211 2.100000 -0.432542 -0.864686 -212 2.110000 -0.423906 -0.862499 -213 2.120000 -0.415293 -0.860050 -214 2.130000 -0.406705 -0.857339 -215 2.140000 -0.398147 -0.854367 -216 2.150000 -0.389619 -0.851134 -217 2.160000 -0.381125 -0.847642 -218 2.170000 -0.372667 -0.843892 -219 2.180000 -0.364248 -0.839885 -220 2.190000 -0.355870 -0.835622 -221 2.200000 -0.347536 -0.831105 -222 2.210000 -0.339249 -0.826334 -223 2.220000 -0.331010 -0.821311 -224 2.230000 -0.322824 -0.816039 -225 2.240000 -0.314691 -0.810518 -226 2.250000 -0.306614 -0.804750 -227 2.260000 -0.298596 -0.798737 -228 2.270000 -0.290640 -0.792480 -229 2.280000 -0.282748 -0.785982 -230 2.290000 -0.274921 -0.779245 -231 2.300000 -0.267163 -0.772270 -232 2.310000 -0.259477 -0.765061 -233 2.320000 -0.251863 -0.757618 -234 2.330000 -0.244325 -0.749944 -235 2.340000 -0.236865 -0.742042 -236 2.350000 -0.229485 -0.733914 -237 2.360000 -0.222187 -0.725562 -238 2.370000 -0.214974 -0.716989 -239 2.380000 -0.207848 -0.708198 -240 2.390000 -0.200811 -0.699191 -241 2.400000 -0.193865 -0.689971 -242 2.410000 -0.187012 -0.680541 -243 2.420000 -0.180255 -0.670904 -244 2.430000 -0.173595 -0.661062 -245 2.440000 -0.167034 -0.651019 -246 2.450000 -0.160575 -0.640778 -247 2.460000 -0.154220 -0.630342 -248 2.470000 -0.147969 -0.619713 -249 2.480000 -0.141826 -0.608896 -250 2.490000 -0.135792 -0.597893 -251 2.500000 -0.129869 -0.586708 -252 2.510000 -0.124058 -0.575344 -253 2.520000 -0.118362 -0.563805 -254 2.530000 -0.112783 -0.552095 -255 2.540000 -0.107321 -0.540216 -256 2.550000 -0.101979 -0.528173 -257 2.560000 -0.096758 -0.515968 -258 2.570000 -0.091660 -0.503607 -259 2.580000 -0.086686 -0.491092 -260 2.590000 -0.081839 -0.478428 -261 2.600000 -0.077118 -0.465618 -262 2.610000 -0.072527 -0.452666 -263 2.620000 -0.068066 -0.439576 -264 2.630000 -0.063736 -0.426352 -265 2.640000 -0.059539 -0.412998 -266 2.650000 -0.055476 -0.399519 -267 2.660000 -0.051549 -0.385918 -268 2.670000 -0.047758 -0.372199 -269 2.680000 -0.044105 -0.358367 -270 2.690000 -0.040591 -0.344426 -271 2.700000 -0.037217 -0.330380 -272 2.710000 -0.033984 -0.316233 -273 2.720000 -0.030893 -0.301990 -274 2.730000 -0.027945 -0.287655 -275 2.740000 -0.025140 -0.273232 -276 2.750000 -0.022480 -0.258726 -277 2.760000 -0.019966 -0.244141 -278 2.770000 -0.017598 -0.229482 -279 2.780000 -0.015376 -0.214753 -280 2.790000 -0.013303 -0.199959 -281 2.800000 -0.011377 -0.185103 -282 2.810000 -0.009601 -0.170192 -283 2.820000 -0.007974 -0.155228 -284 2.830000 -0.006496 -0.140217 -285 2.840000 -0.005170 -0.125164 -286 2.850000 -0.003993 -0.110072 -287 2.860000 -0.002968 -0.094947 -288 2.870000 -0.002095 -0.079793 -289 2.880000 -0.001372 -0.064614 -290 2.890000 -0.000802 -0.049416 -291 2.900000 -0.000384 -0.034203 -292 2.910000 -0.000118 -0.018979 -293 2.920000 -0.000005 -0.003750 -294 2.930000 0.000000 0.000000 -295 2.940000 0.000000 0.000000 -296 2.950000 0.000000 0.000000 -297 2.960000 0.000000 0.000000 -298 2.970000 0.000000 0.000000 -299 2.980000 0.000000 0.000000 -300 2.990000 0.000000 0.000000 -301 3.000000 0.000000 0.000000 - diff --git a/tools/moltemplate/moltemplate/force_fields/gaff.lt b/tools/moltemplate/moltemplate/force_fields/gaff.lt deleted file mode 100644 index d9e367e8ce..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/gaff.lt +++ /dev/null @@ -1,11788 +0,0 @@ -# This is the 1.7 version of GAFF (from AmberTools15), downloaded 2015-8-17. -# NOTE: Corrections were made to the amberparm2lt.sh converter on 2014-5-19, so -# this version of gaff.lt differs from earlier versions using the same source -#################################################################### -# To use this, LAMMPS currently must be compiled with the USER-MISC package. -# (Type "make yes-user-misc" into the shell before compiling LAMMPS.) -#################################################################### -# This moltemplate (LT) file was generated automatically using -# amber/amberparm2lt.sh gaff.dat GAFF > gaff.lt -#################################################################### -# Background information and usage explanation: -# This file contanis a list of atom types and rules for generating bonded -# interactions between these atoms (hopefully) according to AMBER conventions. -# By using the atom types shown below in your own molecules, bonds and angular -# interactions will be automatically generated. -# AMBER (GAFF) force-field parameters will also be assigned to each angle -# interaction (according to these atom types). -# One way to apply the GAFF force field to a particular type of molecule, is -# to use the "inherits" keyword when you define that molecule. For example: -# -# import("gaff.lt") -# MoleculeType inherits GAFF { -# write_once("Data Atoms") { -# $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285 -# $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382 -# : : : -# } -# } -# -#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.) -#################################################################### -# Moltemplate can not assign atom charge. You must assign atomic -# charges yourself. (Moltemplate is only a simple text manipulation tool. -# You can do this afterwards using commands like "set atom 70 charge -0.212" -# For details, see http://lammps.sandia.gov/doc/set.html) -#################################################################### - - - - -GAFF { - - # ---------------------------------------------------------------------- - # The basic atom nomenclature and conventions are explained here: - # http://ambermd.org/antechamber/gaff.pdf - # For reference, the original gaff.dat file and format documentation are here: - # http://ambermd.org/AmberTools-get.html - # http://ambermd.org/formats.html#parm.dat - # ---------------------------------------------------------------------- - - write_once("Data Masses") { - @atom:c 12.01 # Sp2 C carbonyl group - @atom:c1 12.01 # Sp C - @atom:c2 12.01 # Sp2 C - @atom:c3 12.01 # Sp3 C - @atom:ca 12.01 # Sp2 C in pure aromatic systems - @atom:cp 12.01 # Head Sp2 C that connect two rings in biphenyl sys. - @atom:cq 12.01 # Head Sp2 C that connect two rings in biphenyl sys. identical to cp - @atom:cc 12.01 # Sp2 carbons in non-pure aromatic systems - @atom:cd 12.01 # Sp2 carbons in non-pure aromatic systems, identical to cc - @atom:ce 12.01 # Inner Sp2 carbons in conjugated systems - @atom:cf 12.01 # Inner Sp2 carbons in conjugated systems, identical to ce - @atom:cg 12.01 # Inner Sp carbons in conjugated systems - @atom:ch 12.01 # Inner Sp carbons in conjugated systems, identical to cg - @atom:cx 12.01 # Sp3 carbons in triangle systems - @atom:cy 12.01 # Sp3 carbons in square systems - @atom:cu 12.01 # Sp2 carbons in triangle systems - @atom:cv 12.01 # Sp2 carbons in square systems - @atom:cz 12.01 # Sp2 carbon in guanidine group - @atom:h1 1.008 # H bonded to aliphatic carbon with 1 electrwd. group - @atom:h2 1.008 # H bonded to aliphatic carbon with 2 electrwd. group - @atom:h3 1.008 # H bonded to aliphatic carbon with 3 electrwd. group - @atom:h4 1.008 # H bonded to non-sp3 carbon with 1 electrwd. group - @atom:h5 1.008 # H bonded to non-sp3 carbon with 2 electrwd. group - @atom:ha 1.008 # H bonded to aromatic carbon - @atom:hc 1.008 # H bonded to aliphatic carbon without electrwd. group - @atom:hn 1.008 # H bonded to nitrogen atoms - @atom:ho 1.008 # Hydroxyl group - @atom:hp 1.008 # H bonded to phosphate - @atom:hs 1.008 # Hydrogen bonded to sulphur - @atom:hw 1.008 # Hydrogen in water - @atom:hx 1.008 # H bonded to C next to positively charged group - @atom:f 19.00 # Fluorine - @atom:cl 35.45 # Chlorine - @atom:br 79.90 # Bromine - @atom:i 126.9 # Iodine - @atom:n 14.01 # Sp2 nitrogen in amide groups - @atom:n1 14.01 # Sp N - @atom:n2 14.01 # aliphatic Sp2 N with two connected atoms - @atom:n3 14.01 # Sp3 N with three connected atoms - @atom:n4 14.01 # Sp3 N with four connected atoms - @atom:na 14.01 # Sp2 N with three connected atoms - @atom:nb 14.01 # Sp2 N in pure aromatic systems - @atom:nc 14.01 # Sp2 N in non-pure aromatic systems - @atom:nd 14.01 # Sp2 N in non-pure aromatic systems, identical to nc - @atom:ne 14.01 # Inner Sp2 N in conjugated systems - @atom:nf 14.01 # Inner Sp2 N in conjugated systems, identical to ne - @atom:nh 14.01 # Amine N connected one or more aromatic rings - @atom:no 14.01 # Nitro N - @atom:o 16.00 # Oxygen with one connected atom - @atom:oh 16.00 # Oxygen in hydroxyl group - @atom:os 16.00 # Ether and ester oxygen - @atom:ow 16.00 # Oxygen in water - @atom:p2 30.97 # Phosphate with two connected atoms - @atom:p3 30.97 # Phosphate with three connected atoms, such as PH3 - @atom:p4 30.97 # Phosphate with three connected atoms, such as O=P(CH3)2 - @atom:p5 30.97 # Phosphate with four connected atoms, such as O=P(OH)3 - @atom:pb 30.97 # Sp2 P in pure aromatic systems - @atom:pc 30.97 # Sp2 P in non-pure aromatic systems - @atom:pd 30.97 # Sp2 P in non-pure aromatic systems, identical to pc - @atom:pe 30.97 # Inner Sp2 P in conjugated systems - @atom:pf 30.97 # Inner Sp2 P in conjugated systems, identical to pe - @atom:px 30.97 # Special p4 in conjugated systems - @atom:py 30.97 # Special p5 in conjugated systems - @atom:s 32.06 # S with one connected atom - @atom:s2 32.06 # S with two connected atom, involved at least one double bond - @atom:s4 32.06 # S with three connected atoms - @atom:s6 32.06 # S with four connected atoms - @atom:sh 32.06 # Sp3 S connected with hydrogen - @atom:ss 32.06 # Sp3 S in thio-ester and thio-ether - @atom:sx 32.06 # Special s4 in conjugated systems - @atom:sy 32.06 # Special s6 in conjugated systems - } # (end of masses) - - write_once("In Settings") { - pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0157 2.47135304412 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0157 2.29317330049 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0157 2.11499355687 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0150 2.51055258772 # Spellmeyer, one electrowithdr. neighbor - pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0150 2.42146271591 # Spellmeyer, two electrowithdr. neighbor - pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0150 2.59964245953 # Spellmeyer - pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0157 2.64953278775 # OPLS - pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0157 1.06907846177 # !Ferguson base pair geom. - pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0000 0.0 # OPLS Jorgensen, JACS,110,(1988),1657 - pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0157 1.06907846177 # same to hs (be careful !) - pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0157 1.06907846177 # W. Cornell CH3SH --> CH3OH FEP - pair_coeff @atom:hw @atom:hw lj/charmm/coul/long 0.0000 0.0 # OPLS Jorgensen, JACS,110,(1988),1657 - pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0157 1.95997717991 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.2100 2.95992190115 # OPLS - pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.2104 3.06647338784 # OPLS - pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.1700 3.00001234347 # OPLS ether - pair_coeff @atom:ow @atom:ow lj/charmm/coul/long 0.1520 3.15075240658 # TIP3P water model - pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.2100 3.39966950842 # cp C DLM 11/2007 well depth from OPLS replacing 0.0860 - pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0860 3.39966950842 # sp2 atom in the middle of C=CD-CD=C - pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1094 3.39966950842 # OPLS - pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.2100 3.39966950842 # DLM 12/2007 as c1 - pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.2100 3.39966950842 # DLM 12/2007 as c1 - pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.061 3.11814551349 # Gough et al. JCC 13,(1992),963. - pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.265 3.47094140587 # Fox, JPCB,102,8070,(98),flex.mdl CHCl3 - pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.420 3.59923082129 # Junmei, 2010 - pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.50 3.830864488 # Junmei, 2010 - } # (end of pair_coeffs) - - write_once("In Settings") { - bond_coeff @bond:ow-hw harmonic 553.0 0.9572 # TIP3P_Water 1 - bond_coeff @bond:hw-hw harmonic 553.0 1.5136 # TIP3P_Water 1 - bond_coeff @bond:br-br harmonic 123.2 2.5420 # SOURCE1 4 0.0000 - bond_coeff @bond:br-c1 harmonic 352.7 1.7870 # SOURCE2 4 0.0024 - bond_coeff @bond:br-c2 harmonic 278.7 1.8830 # SOURCE1 31 0.0000 - bond_coeff @bond:br-c harmonic 240.3 1.9460 # SOURCE2 2 0.0285 - bond_coeff @bond:br-c3 harmonic 229.5 1.9660 # SOURCE1 100 0.0000 - bond_coeff @bond:br-ca harmonic 269.6 1.8970 # SOURCE1 127 0.0058 - bond_coeff @bond:br-cc harmonic 277.6 1.8847 # SOURCE4 39 0.0068 - bond_coeff @bond:br-cx harmonic 261.4 1.9100 # SOURCE1 8 0.0000 - bond_coeff @bond:br-i harmonic 142.4 2.6710 # SOURCE1 2 0.0245 - bond_coeff @bond:br-n1 harmonic 330.4 1.8600 # SOUECE3 1 - bond_coeff @bond:br-n2 harmonic 219.0 2.0380 # SOURCE3 5 0.1082 - bond_coeff @bond:br-n harmonic 320.2 1.8730 # SOURCE3 4 0.0046 - bond_coeff @bond:br-n3 harmonic 265.9 1.9520 # SOURCE3 2 0.0000 - bond_coeff @bond:br-n4 harmonic 282.4 1.9260 # SOURCE3 3 0.0013 - bond_coeff @bond:br-na harmonic 237.3 2.0020 # SOURCE3 7 0.2156 - bond_coeff @bond:br-nh harmonic 270.9 1.9440 # SOURCE3 1 0.0000 - bond_coeff @bond:br-no harmonic 191.0 2.1010 # SOURCE3 1 0.0000 - bond_coeff @bond:br-o harmonic 278.9 1.8000 # SOUECE3 1 - bond_coeff @bond:br-oh harmonic 237.2 1.8660 # SOURCE3 1 0.0000 - bond_coeff @bond:br-os harmonic 225.6 1.8870 # SOURCE3 2 0.0000 - bond_coeff @bond:br-p2 harmonic 174.3 2.2100 # SOURCE3 9 0.0510 - bond_coeff @bond:br-p3 harmonic 167.0 2.2310 # SOURCE3 3 0.0101 - bond_coeff @bond:br-p4 harmonic 188.8 2.1710 # SOUECE3 1 - bond_coeff @bond:br-p5 harmonic 179.3 2.1960 # SOURCE3 3 0.0099 - bond_coeff @bond:br-s harmonic 170.6 2.2200 # SOUECE3 1 - bond_coeff @bond:br-s4 harmonic 134.3 2.3410 # SOURCE3 1 0.0000 - bond_coeff @bond:br-s6 harmonic 172.7 2.2140 # SOURCE3 3 0.0443 - bond_coeff @bond:br-sh harmonic 174.4 2.2090 # SOURCE3 1 0.0000 - bond_coeff @bond:br-ss harmonic 176.6 2.2030 # SOURCE3 3 0.0035 - bond_coeff @bond:c1-c1 harmonic 986.2 1.1810 # SOURCE1 265 0.0031 - bond_coeff @bond:c1-c2 harmonic 625.0 1.3070 # SOURCE1 18 0.0000 - bond_coeff @bond:c1-c3 harmonic 368.3 1.4700 # SOURCE1 215 0.0017 - bond_coeff @bond:c1-ca harmonic 404.1 1.4400 # SOUECE3 1 - bond_coeff @bond:c1-ce harmonic 607.4 1.3153 # SOURCE4 6 0.0086 - bond_coeff @bond:c1-cg harmonic 845.8 1.2220 # SOURCE3 22 0.0101 - bond_coeff @bond:c1-ch harmonic 845.8 1.2220 # SOURCE3 22 same_as_c1-cg - bond_coeff @bond:c1-cl harmonic 419.7 1.6310 # SOURCE2 6 0.0050 - bond_coeff @bond:c1-cx harmonic 399.1 1.4440 # SOURCE1 38 0.0000 - bond_coeff @bond:c1-f harmonic 469.4 1.2700 # SOURCE2 2 0.0085 - bond_coeff @bond:c1-ha harmonic 375.9 1.0660 # SOURCE3 63 0.0035 - bond_coeff @bond:c1-hc harmonic 385.6 1.0600 # SOUECE3 1 - bond_coeff @bond:c1-i harmonic 318.8 1.9890 # SOURCE2 4 0.0032 - bond_coeff @bond:c1-n1 harmonic 1014.5 1.1380 # SOURCE1 170 0.0055 - bond_coeff @bond:c1-n2 harmonic 769.8 1.2100 # SOURCE3 5 0.0115 - bond_coeff @bond:c1-n3 harmonic 409.8 1.3920 # SOURCE2 1 0.0000 - bond_coeff @bond:c1-n4 harmonic 378.2 1.4170 # SOURCE3 3 0.0032 - bond_coeff @bond:c1-n harmonic 503.0 1.3300 # SOUECE3 1 - bond_coeff @bond:c1-na harmonic 452.0 1.3620 # SOURCE3 8 0.0034 - bond_coeff @bond:c1-ne harmonic 803.3 1.1986 # SOURCE4 10 0.0088 - bond_coeff @bond:c1-nf harmonic 803.3 1.1986 # SOURCE4 10 same_as_c1-ne - bond_coeff @bond:c1-nh harmonic 485.0 1.3408 # SOURCE4 11 0.0037 - bond_coeff @bond:c1-no harmonic 393.0 1.4050 # SOURCE3 3 0.0005 - bond_coeff @bond:c1-o harmonic 777.0 1.1660 # SOURCE2 9 0.0052 - bond_coeff @bond:c1-oh harmonic 435.6 1.3260 # SOURCE3 1 0.0000 - bond_coeff @bond:c1-os harmonic 437.1 1.3250 # SOURCE3 3 0.0148 - bond_coeff @bond:c1-p2 harmonic 289.3 1.7700 # SOUECE3 1 - bond_coeff @bond:c1-p3 harmonic 275.1 1.7900 # SOUECE3 1 - bond_coeff @bond:c1-p4 harmonic 275.1 1.7900 # SOUECE3 1 - bond_coeff @bond:c1-p5 harmonic 302.2 1.7530 # SOURCE3 2 0.0000 - bond_coeff @bond:c1-s2 harmonic 410.0 1.5950 # SOURCE3 1 0.0000 - bond_coeff @bond:c1-s harmonic 371.8 1.6300 # SOURCE1 14 0.0000 - bond_coeff @bond:c1-s4 harmonic 272.9 1.7460 # SOURCE3 2 0.0000 - bond_coeff @bond:c1-s6 harmonic 290.4 1.7220 # SOURCE3 2 0.0000 - bond_coeff @bond:c1-sh harmonic 324.5 1.6800 # SOUECE3 1 - bond_coeff @bond:c1-ss harmonic 325.4 1.6790 # SOURCE1 10 0.0000 - bond_coeff @bond:c2-c2 harmonic 589.7 1.3240 # SOURCE1 974 0.0096 - bond_coeff @bond:c2-c3 harmonic 328.3 1.5080 # SOURCE1 2536 0.0021 - bond_coeff @bond:c2-ca harmonic 357.2 1.4800 # SOUECE3 1 - bond_coeff @bond:c2-cc harmonic 522.6 1.3600 # SOURCE1 771 0.0185 - bond_coeff @bond:c2-cd harmonic 522.6 1.3600 # SOURCE1 771 0.0185 - bond_coeff @bond:c2-ce harmonic 560.5 1.3390 # SOURCE3 62 0.0128 - bond_coeff @bond:c2-cf harmonic 560.5 1.3390 # SOURCE3 62 same_as_c2-ce - bond_coeff @bond:c2-cl harmonic 328.8 1.7220 # SOURCE1 163 0.0098 - bond_coeff @bond:c2-cu harmonic 573.9 1.3320 # SOURCE2 1 0.0000 - bond_coeff @bond:c2-cx harmonic 353.3 1.4836 # SOURCE4 26 0.0064 - bond_coeff @bond:c2-cy harmonic 331.7 1.5046 # SOURCE4 9 0.0053 - bond_coeff @bond:c2-f harmonic 368.7 1.3400 # SOURCE1 34 0.0000 - bond_coeff @bond:c2-h4 harmonic 348.6 1.0840 # SOURCE3 40 0.0058 - bond_coeff @bond:c2-h5 harmonic 338.0 1.0915 # SOURCE4 42 0.0017 - bond_coeff @bond:c2-ha harmonic 344.3 1.0870 # SOURCE3 797 0.0046 - bond_coeff @bond:c2-hc harmonic 344.3 1.0870 # SOURCE3 789 0.0046 - bond_coeff @bond:c2-hx harmonic 350.1 1.0830 # SOURCE3 3 0.0008 - bond_coeff @bond:c2-i harmonic 223.2 2.1530 # SOURCE3 2 0.0000 - bond_coeff @bond:c2-n1 harmonic 546.0 1.3060 # SOURCE3 4 0.0161 - bond_coeff @bond:c2-n2 harmonic 581.1 1.2880 # SOURCE1 103 0.0100 - bond_coeff @bond:c2-n3 harmonic 486.3 1.3400 # SOUECE3 1 - bond_coeff @bond:c2-n harmonic 390.5 1.4070 # SOURCE3 9 0.0124 - bond_coeff @bond:c2-n4 harmonic 309.1 1.4820 # SOURCE3 5 0.0064 - bond_coeff @bond:c2-na harmonic 411.1 1.3910 # SOURCE3 31 0.0289 - bond_coeff @bond:c2-nc harmonic 533.0 1.3130 # SOURCE1 99 0.0095 - bond_coeff @bond:c2-nd harmonic 533.0 1.3130 # SOURCE1 99 same_as_c2-nc - bond_coeff @bond:c2-ne harmonic 597.7 1.2800 # SOURCE3 37 0.0110 - bond_coeff @bond:c2-nf harmonic 597.7 1.2800 # SOURCE3 37 same_as_c2-ne - bond_coeff @bond:c2-nh harmonic 462.6 1.3550 # SOURCE3 38 0.0413 - bond_coeff @bond:c2-no harmonic 345.6 1.4457 # SOURCE4 7 0.0087 - bond_coeff @bond:c2-o harmonic 623.6 1.2244 # SOURCE4 15 0.0036 - bond_coeff @bond:c2-oh harmonic 425.4 1.3330 # SOURCE1 53 0.0000 - bond_coeff @bond:c2-os harmonic 392.6 1.3570 # SOURCE1 315 0.0097 - bond_coeff @bond:c2-p2 harmonic 375.9 1.6700 # SOURCE3 62 0.0147 - bond_coeff @bond:c2-p3 harmonic 246.6 1.8340 # SOURCE3 5 0.0042 - bond_coeff @bond:c2-p4 harmonic 254.0 1.8220 # SOUECE3 1 - bond_coeff @bond:c2-p5 harmonic 228.2 1.8658 # SOURCE4 5 0.0025 - bond_coeff @bond:c2-pe harmonic 355.3 1.6910 # SOURCE3 52 0.0542 - bond_coeff @bond:c2-pf harmonic 355.3 1.6910 # SOURCE3 52 same_as_c2-pe - bond_coeff @bond:c2-s2 harmonic 393.1 1.6100 # SOURCE2 1 0.0000 - bond_coeff @bond:c2-s harmonic 281.5 1.7340 # SOURCE3 4 0.0034 - bond_coeff @bond:c2-s4 harmonic 263.2 1.7600 # SOUECE3 1 - bond_coeff @bond:c2-s6 harmonic 263.2 1.7600 # SOUECE3 1 - bond_coeff @bond:c2-sh harmonic 252.0 1.7771 # SOURCE4 5 0.0037 - bond_coeff @bond:c2-ss harmonic 280.0 1.7360 # SOURCE1 209 0.0155 - bond_coeff @bond:c3-c3 harmonic 303.1 1.5350 # SOURCE1 14664 0.0048 - bond_coeff @bond:c3-ca harmonic 323.5 1.5130 # SOURCE1 1813 0.0000 - bond_coeff @bond:c3-cc harmonic 337.3 1.4990 # SOURCE3 50 0.0096 - bond_coeff @bond:c3-cd harmonic 337.3 1.4990 # SOURCE3 50 0.0096 - bond_coeff @bond:c3-ce harmonic 331.3 1.5050 # SOURCE3 9 0.0024 - bond_coeff @bond:c3-cf harmonic 331.3 1.5050 # SOURCE3 9 same_as_c3-ce - bond_coeff @bond:c3-cl harmonic 279.0 1.7860 # SOURCE1 267 0.0194 - bond_coeff @bond:c3-cu harmonic 359.4 1.4780 # SOURCE1 7 0.0000 - bond_coeff @bond:c3-cv harmonic 347.6 1.4890 # SOURCE1 11 0.0000 - bond_coeff @bond:c3-cx harmonic 322.5 1.5140 # SOURCE1 712 0.0045 - bond_coeff @bond:c3-cy harmonic 308.5 1.5290 # SOURCE1 376 0.0000 - bond_coeff @bond:c3-f harmonic 363.8 1.3440 # SOURCE1 617 0.0281 - bond_coeff @bond:c3-h1 harmonic 335.9 1.0930 # SOURCE3 2175 0.0082 - bond_coeff @bond:c3-h2 harmonic 326.4 1.1000 # SOURCE3 66 0.0280 - bond_coeff @bond:c3-h3 harmonic 333.4 1.0948 # SOURCE4 25 0.0026 - bond_coeff @bond:c3-hc harmonic 337.3 1.0920 # SOURCE3 2815 0.0059 - bond_coeff @bond:c3-hx harmonic 338.7 1.0910 # SOURCE3 146 0.0066 - bond_coeff @bond:c3-i harmonic 219.1 2.1620 # SOURCE1 15 0.0000 - bond_coeff @bond:c3-n1 harmonic 325.1 1.4700 # SOURCE3 0 - bond_coeff @bond:c3-n2 harmonic 313.8 1.4770 # SOURCE1 129 0.0138 - bond_coeff @bond:c3-n harmonic 330.6 1.4600 # SOURCE1 187 0.0079 - bond_coeff @bond:c3-n3 harmonic 320.6 1.4700 # SOURCE1 1678 0.0017 - bond_coeff @bond:c3-n4 harmonic 293.6 1.4990 # SOURCE1 1370 0.0000 - bond_coeff @bond:c3-na harmonic 334.7 1.4560 # SOURCE3 23 0.0119 - bond_coeff @bond:c3-nc harmonic 334.7 1.4560 # SOURCE3 9 0.0109 - bond_coeff @bond:c3-nd harmonic 334.7 1.4560 # SOURCE3 9 same_as_c3-nc - bond_coeff @bond:c3-nh harmonic 332.7 1.4580 # SOURCE3 27 0.0085 - bond_coeff @bond:c3-no harmonic 265.4 1.5330 # SOURCE1 83 0.0212 - bond_coeff @bond:c3-o harmonic 449.9 1.3165 # SOURCE4 8 0.0193 - bond_coeff @bond:c3-oh harmonic 314.1 1.4260 # SOURCE1 914 0.0129 - bond_coeff @bond:c3-os harmonic 301.5 1.4390 # SOURCE1 3123 0.0126 - bond_coeff @bond:c3-p2 harmonic 234.3 1.8550 # SOURCE3 9 0.0125 - bond_coeff @bond:c3-p3 harmonic 240.6 1.8440 # SOURCE3 109 0.0107 - bond_coeff @bond:c3-p4 harmonic 247.2 1.8330 # SOURCE3 29 0.0138 - bond_coeff @bond:c3-p5 harmonic 259.7 1.8130 # SOURCE1 84 0.0000 - bond_coeff @bond:c3-px harmonic 252.7 1.8240 # SOURCE3 28 0.0098 - bond_coeff @bond:c3-py harmonic 259.7 1.8130 # SOURCE3 13 0.0163 - bond_coeff @bond:c3-s harmonic 212.9 1.8450 # SOURCE3 4 0.0185 - bond_coeff @bond:c3-s4 harmonic 233.8 1.8070 # SOURCE1 139 0.0023 - bond_coeff @bond:c3-s6 harmonic 254.0 1.7740 # SOURCE1 118 0.0103 - bond_coeff @bond:c3-sh harmonic 225.3 1.8220 # SOURCE3 12 0.0051 - bond_coeff @bond:c3-ss harmonic 225.8 1.8210 # SOURCE1 358 0.0075 - bond_coeff @bond:c3-sx harmonic 232.6 1.8090 # SOURCE3 30 0.0067 - bond_coeff @bond:c3-sy harmonic 248.9 1.7820 # SOURCE3 31 0.0039 - bond_coeff @bond:ca-ca harmonic 478.4 1.3870 # SOURCE1 6228 0.0147 - bond_coeff @bond:ca-cc harmonic 411.7 1.4340 # SOURCE1 80 0.0000 - bond_coeff @bond:ca-cd harmonic 411.7 1.4340 # SOURCE1 80 0.0000 - bond_coeff @bond:ca-ce harmonic 366.0 1.4720 # SOURCE1 71 0.0030 - bond_coeff @bond:ca-cf harmonic 366.0 1.4720 # SOURCE1 71 0.0030 - bond_coeff @bond:ca-cg harmonic 406.6 1.4380 # SOURCE1 71 0.0045 - bond_coeff @bond:ca-ch harmonic 406.6 1.4380 # SOURCE1 71 0.0045 - bond_coeff @bond:ca-cl harmonic 322.8 1.7290 # SOURCE1 704 0.0095 - bond_coeff @bond:ca-cp harmonic 461.8 1.3980 # CORR 28 - bond_coeff @bond:ca-cq harmonic 461.8 1.3980 # CORR 28 - bond_coeff @bond:ca-cx harmonic 350.8 1.4860 # SOURCE1 98 0.0118 - bond_coeff @bond:ca-cy harmonic 323.0 1.5135 # SOURCE4 8 0.0043 - bond_coeff @bond:ca-f harmonic 363.8 1.3440 # SOURCE1 205 0.0089 - bond_coeff @bond:ca-h4 harmonic 342.9 1.0880 # SOURCE3 57 0.0026 - bond_coeff @bond:ca-h5 harmonic 347.2 1.0850 # SOURCE3 15 0.0048 - bond_coeff @bond:ca-ha harmonic 344.3 1.0870 # SOURCE3 1496 0.0045 - bond_coeff @bond:ca-i harmonic 252.4 2.0950 # SOURCE1 51 0.0000 - bond_coeff @bond:ca-n1 harmonic 398.1 1.4000 # SOURCE3 0 - bond_coeff @bond:ca-n2 harmonic 551.6 1.3030 # SOURCE4 7 0.0058 - bond_coeff @bond:ca-n harmonic 372.3 1.4220 # SOURCE3 9 0.0098 - bond_coeff @bond:ca-n4 harmonic 325.6 1.4650 # SOURCE1 23 0.0000 - bond_coeff @bond:ca-na harmonic 470.3 1.3500 # SOURCE1 150 0.0103 - bond_coeff @bond:ca-nb harmonic 483.1 1.3420 # SOURCE3 104 0.0076 - bond_coeff @bond:ca-nc harmonic 492.9 1.3360 # SOURCE1 1826 0.0020 - bond_coeff @bond:ca-nd harmonic 492.9 1.3360 # SOURCE1 1826 0.0020 - bond_coeff @bond:ca-ne harmonic 361.8 1.4310 # SOURCE1 52 0.0000 - bond_coeff @bond:ca-nf harmonic 361.8 1.4310 # SOURCE1 52 0.0000 - bond_coeff @bond:ca-nh harmonic 449.0 1.3640 # SOURCE1 137 0.0085 - bond_coeff @bond:ca-no harmonic 322.6 1.4680 # SOURCE1 556 0.0000 - bond_coeff @bond:ca-o harmonic 610.0 1.2304 # SOURCE4 5 0.0026 - bond_coeff @bond:ca-oh harmonic 386.1 1.3620 # SOURCE1 551 0.0000 - bond_coeff @bond:ca-os harmonic 372.4 1.3730 # SOURCE1 1092 0.0071 - bond_coeff @bond:ca-p2 harmonic 243.0 1.8400 # SOUECE3 1 - bond_coeff @bond:ca-p3 harmonic 252.7 1.8240 # SOURCE1 145 0.0187 - bond_coeff @bond:ca-p4 harmonic 264.3 1.8060 # SOUECE3 1 - bond_coeff @bond:ca-p5 harmonic 271.6 1.7950 # SOURCE1 571 0.0028 - bond_coeff @bond:ca-pe harmonic 249.6 1.8290 # SOURCE3 10 0.0042 - bond_coeff @bond:ca-pf harmonic 249.6 1.8290 # SOURCE3 10 0.0042 - bond_coeff @bond:ca-px harmonic 252.1 1.8250 # SOURCE3 5 0.0168 - bond_coeff @bond:ca-py harmonic 268.3 1.7999 # SOURCE4 5 0.0072 - bond_coeff @bond:ca-s harmonic 277.9 1.7390 # SOURCE3 2 0.0000 - bond_coeff @bond:ca-s4 harmonic 245.2 1.7880 # SOURCE1 51 0.0048 - bond_coeff @bond:ca-s6 harmonic 263.9 1.7590 # SOURCE1 229 0.0036 - bond_coeff @bond:ca-sh harmonic 251.3 1.7783 # SOURCE4 12 0.0041 - bond_coeff @bond:ca-ss harmonic 256.6 1.7700 # SOURCE1 297 0.0041 - bond_coeff @bond:ca-sx harmonic 223.5 1.8252 # SOURCE4 24 0.0032 - bond_coeff @bond:ca-sy harmonic 247.7 1.7840 # SOURCE3 13 0.0094 - bond_coeff @bond:c-c1 harmonic 379.8 1.4600 # SOUECE3 1 - bond_coeff @bond:c-c2 harmonic 449.9 1.4060 # SOURCE3 2 0.0370 - bond_coeff @bond:c-c harmonic 290.1 1.5500 # SOURCE1 31 0.0100 - bond_coeff @bond:c-c3 harmonic 328.3 1.5080 # SOURCE1 2949 0.0060 - bond_coeff @bond:c-ca harmonic 349.7 1.4870 # SOURCE1 480 0.0055 - bond_coeff @bond:c-cc harmonic 377.4 1.4620 # SOURCE3 132 0.0210 - bond_coeff @bond:cc-cc harmonic 418.3 1.4290 # SOURCE1 740 0.0069 - bond_coeff @bond:cc-cd harmonic 504.0 1.3710 # SOURCE3 523 0.0217 - bond_coeff @bond:cc-ce harmonic 387.9 1.4532 # CORR 249 - bond_coeff @bond:cc-cf harmonic 511.3 1.3666 # CORR 70 - bond_coeff @bond:cc-cg harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cc-ch harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cc-cl harmonic 317.1 1.7359 # CORR 66 - bond_coeff @bond:cc-cx harmonic 366.6 1.4715 # CORR 24 - bond_coeff @bond:c-cd harmonic 377.4 1.4620 # SOURCE3 132 0.0210 - bond_coeff @bond:c-ce harmonic 363.8 1.4740 # SOURCE1 601 0.0105 - bond_coeff @bond:c-cf harmonic 363.8 1.4740 # SOURCE1 601 0.0105 - bond_coeff @bond:cc-f harmonic 368.6 1.3401 # SOURCE4 24 0.0034 - bond_coeff @bond:c-cg harmonic 389.3 1.4520 # SOURCE3 2 0.0000 - bond_coeff @bond:c-ch harmonic 389.3 1.4520 # SOURCE3 2 same_as_c-cg - bond_coeff @bond:cc-h4 harmonic 350.1 1.0830 # SOURCE3 599 0.0037 - bond_coeff @bond:cc-h5 harmonic 356.0 1.0790 # SOURCE3 40 0.0051 - bond_coeff @bond:cc-ha harmonic 347.2 1.0850 # SOURCE3 740 0.0039 - bond_coeff @bond:c-cl harmonic 293.5 1.7660 # SOURCE3 6 0.0250 - bond_coeff @bond:cc-n2 harmonic 573.8 1.2917 # CORR 81 - bond_coeff @bond:cc-n harmonic 426.0 1.3800 # SOURCE3 56 0.0109 - bond_coeff @bond:cc-n4 harmonic 299.0 1.4930 # SOURCE4 7 0.0148 - bond_coeff @bond:cc-na harmonic 438.8 1.3710 # SOURCE3 440 0.0144 - bond_coeff @bond:cc-nc harmonic 431.6 1.3760 # SOURCE1 88 0.0000 - bond_coeff @bond:cc-nd harmonic 494.6 1.3350 # SOURCE3 203 0.0239 - bond_coeff @bond:cc-ne harmonic 427.4 1.3790 # SOURCE4 30 0.0126 - bond_coeff @bond:cc-nf harmonic 565.4 1.2960 # CORR 23 - bond_coeff @bond:cc-nh harmonic 449.0 1.3640 # SOURCE3 6 0.0040 - bond_coeff @bond:cc-no harmonic 367.4 1.4262 # SOURCE4 133 0.0061 - bond_coeff @bond:cc-oh harmonic 408.5 1.3451 # CORR 121 - bond_coeff @bond:cc-os harmonic 376.1 1.3700 # SOURCE3 86 0.0192 - bond_coeff @bond:cc-pd harmonic 318.2 1.7330 # SOURCE3 84 0.0161 - bond_coeff @bond:cc-sh harmonic 257.9 1.7681 # SOURCE4 8 0.0027 - bond_coeff @bond:cc-ss harmonic 279.3 1.7370 # SOURCE3 52 0.0194 - bond_coeff @bond:cc-sx harmonic 231.3 1.8113 # SOURCE4 16 0.0050 - bond_coeff @bond:cc-sy harmonic 248.1 1.7834 # CORR 55 - bond_coeff @bond:c-cu harmonic 441.4 1.4120 # SOURCE2 1 0.0000 - bond_coeff @bond:c-cx harmonic 350.8 1.4860 # SOURCE1 105 0.0000 - bond_coeff @bond:c-cy harmonic 308.5 1.5290 # SOURCE1 18 0.0000 - bond_coeff @bond:cd-cd harmonic 418.3 1.4290 # SOURCE1 740 0.0069 - bond_coeff @bond:cd-ce harmonic 511.3 1.3666 # CORR 70 - bond_coeff @bond:cd-cf harmonic 387.9 1.4532 # CORR 249 - bond_coeff @bond:cd-cg harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cd-ch harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cd-cl harmonic 317.1 1.7359 # CORR 66 - bond_coeff @bond:cd-cx harmonic 366.6 1.4715 # CORR 24 - bond_coeff @bond:cd-cy harmonic 330.9 1.5054 # SOURCE4 10 0.0008 - bond_coeff @bond:cd-h4 harmonic 350.1 1.0830 # SOURCE3 599 0.0037 - bond_coeff @bond:cd-h5 harmonic 356.0 1.0790 # SOURCE3 40 0.0051 - bond_coeff @bond:cd-ha harmonic 347.2 1.0850 # SOURCE3 740 0.0039 - bond_coeff @bond:cd-n2 harmonic 573.8 1.2917 # CORR 81 - bond_coeff @bond:cd-n harmonic 426.0 1.3800 # SOURCE3 56 0.0109 - bond_coeff @bond:cd-na harmonic 438.8 1.3710 # SOURCE3 440 0.0144 - bond_coeff @bond:cd-nc harmonic 494.6 1.3350 # SOURCE3 203 0.0239 - bond_coeff @bond:cd-nd harmonic 431.6 1.3760 # SOURCE1 88 0.0000 - bond_coeff @bond:cd-ne harmonic 565.4 1.2960 # CORR 23 - bond_coeff @bond:cd-nh harmonic 449.0 1.3640 # SOURCE3 6 0.0040 - bond_coeff @bond:cd-oh harmonic 408.5 1.3451 # CORR 121 - bond_coeff @bond:cd-os harmonic 376.1 1.3700 # SOURCE3 86 0.0192 - bond_coeff @bond:cd-pc harmonic 318.2 1.7330 # SOURCE3 84 same_as_cc-pd - bond_coeff @bond:cd-ss harmonic 279.3 1.7370 # SOURCE3 52 0.0194 - bond_coeff @bond:cd-sy harmonic 248.1 1.7834 # CORR 55 - bond_coeff @bond:ce-ce harmonic 390.5 1.4510 # SOURCE1 66 0.0060 - bond_coeff @bond:ce-cf harmonic 562.4 1.3380 # SOURCE1 543 0.0045 - bond_coeff @bond:ce-cg harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:ce-ch harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:ce-cl harmonic 292.6 1.7671 # SOURCE4 24 0.0062 - bond_coeff @bond:ce-cx harmonic 337.0 1.4993 # SOURCE4 5 0.0066 - bond_coeff @bond:ce-cy harmonic 323.0 1.5135 # SOURCE4 17 0.0024 - bond_coeff @bond:ce-h4 harmonic 337.4 1.0919 # CORR 144 - bond_coeff @bond:ce-ha harmonic 341.5 1.0890 # SOURCE3 55 0.0056 - bond_coeff @bond:ce-n1 harmonic 536.1 1.3113 # CORR 13 - bond_coeff @bond:ce-n2 harmonic 599.8 1.2790 # SOURCE1 75 0.0000 - bond_coeff @bond:ce-n harmonic 368.9 1.4249 # CORR 136 - bond_coeff @bond:ce-na harmonic 373.8 1.4207 # SOURCE4 5 0.0051 - bond_coeff @bond:ce-ne harmonic 381.8 1.4140 # SOURCE3 7 0.0103 - bond_coeff @bond:ce-nf harmonic 574.0 1.2916 # CORR 42 - bond_coeff @bond:ce-nh harmonic 412.3 1.3901 # CORR 168 - bond_coeff @bond:ce-oh harmonic 402.9 1.3493 # CORR 37 - bond_coeff @bond:ce-os harmonic 372.8 1.3727 # CORR 45 - bond_coeff @bond:ce-p2 harmonic 259.1 1.8140 # SOUECE3 1 - bond_coeff @bond:ce-pe harmonic 256.5 1.8180 # SOURCE3 8 0.0108 - bond_coeff @bond:ce-px harmonic 254.6 1.8210 # SOURCE3 6 0.0046 - bond_coeff @bond:ce-py harmonic 272.3 1.7940 # SOURCE3 5 0.0045 - bond_coeff @bond:ce-s harmonic 324.5 1.6800 # SOUECE3 1 - bond_coeff @bond:ce-ss harmonic 243.6 1.7906 # SOURCE4 10 0.0064 - bond_coeff @bond:ce-sx harmonic 239.7 1.7970 # SOURCE3 5 0.0082 - bond_coeff @bond:ce-sy harmonic 248.9 1.7820 # SOURCE3 5 0.0114 - bond_coeff @bond:c-f harmonic 387.9 1.3250 # SOURCE2 6 0.0147 - bond_coeff @bond:cf-cf harmonic 390.5 1.4510 # SOURCE1 66 0.0060 - bond_coeff @bond:cf-cg harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:cf-ch harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:cf-h4 harmonic 337.4 1.0919 # CORR 144 - bond_coeff @bond:cf-ha harmonic 341.5 1.0890 # SOURCE3 55 0.0056 - bond_coeff @bond:cf-n1 harmonic 536.1 1.3113 # CORR 13 - bond_coeff @bond:cf-n2 harmonic 599.8 1.2790 # SOURCE1 75 same_as_ce-n2 - bond_coeff @bond:cf-n harmonic 368.9 1.4249 # CORR 136 - bond_coeff @bond:cf-ne harmonic 574.0 1.2916 # CORR 42 - bond_coeff @bond:cf-nf harmonic 381.8 1.4140 # SOURCE3 7 same_as_ce-ne - bond_coeff @bond:cf-nh harmonic 412.3 1.3901 # CORR 168 - bond_coeff @bond:cf-oh harmonic 402.9 1.3493 # CORR 37 - bond_coeff @bond:cf-os harmonic 372.8 1.3727 # CORR 45 - bond_coeff @bond:cf-p2 harmonic 259.1 1.8140 # SOUECE3 1 same_as_ce-p2 - bond_coeff @bond:cf-pf harmonic 256.5 1.8180 # SOURCE3 8 same_as_ce-pe - bond_coeff @bond:cf-px harmonic 254.6 1.8210 # SOURCE3 6 same_as_ce-px - bond_coeff @bond:cf-py harmonic 272.3 1.7940 # SOURCE3 5 same_as_ce-py - bond_coeff @bond:cf-s harmonic 324.5 1.6800 # SOUECE3 1 same_as_ce-s - bond_coeff @bond:cf-sx harmonic 239.7 1.7970 # SOURCE3 5 same_as_ce-sx - bond_coeff @bond:cf-sy harmonic 248.9 1.7820 # SOURCE3 5 same_as_ce-sy - bond_coeff @bond:cg-cg harmonic 494.2 1.3770 # SOURCE1 42 0.0000 - bond_coeff @bond:cg-ch harmonic 949.5 1.1910 # SOURCE1 80 0.0015 - bond_coeff @bond:cg-n1 harmonic 994.7 1.1430 # SOURCE1 316 0.0018 - bond_coeff @bond:cg-ne harmonic 509.5 1.3262 # SOURCE4 17 0.0009 - bond_coeff @bond:cg-pe harmonic 429.8 1.6210 # SOURCE3 11 0.2008 - bond_coeff @bond:c-h4 harmonic 310.5 1.1123 # SOURCE4 125 0.0023 - bond_coeff @bond:c-h5 harmonic 319.4 1.1053 # SOURCE4 42 0.0028 - bond_coeff @bond:c-ha harmonic 325.1 1.1010 # SOURCE3 53 0.0102 - bond_coeff @bond:ch-ch harmonic 494.2 1.3770 # SOURCE1 42 0.0000 - bond_coeff @bond:ch-n1 harmonic 994.7 1.1430 # SOURCE1 316 0.0018 - bond_coeff @bond:ch-nf harmonic 509.5 1.3262 # SOURCE4 17 same_as_cg-ne - bond_coeff @bond:ch-pf harmonic 429.8 1.6210 # SOURCE3 11 same_as_cg-pe - bond_coeff @bond:c-i harmonic 198.9 2.2090 # SOURCE3 4 0.0365 - bond_coeff @bond:cl-cl harmonic 143.3 2.2670 # SOURCE1 2 0.0395 - bond_coeff @bond:cl-cx harmonic 301.8 1.7550 # SOURCE1 64 0.0000 - bond_coeff @bond:cl-cy harmonic 292.0 1.7680 # SOURCE2 2 0.0070 - bond_coeff @bond:cl-f harmonic 298.6 1.6480 # SOURCE2 2 0.0500 - bond_coeff @bond:cl-i harmonic 163.5 2.5500 # SOURCE1 6 0.0893 - bond_coeff @bond:cl-n1 harmonic 431.6 1.6300 # SOUECE3 1 - bond_coeff @bond:cl-n2 harmonic 263.4 1.8190 # SOURCE3 6 0.1020 - bond_coeff @bond:cl-n3 harmonic 290.4 1.7800 # SOURCE4 5 0.0021 - bond_coeff @bond:cl-n harmonic 344.2 1.7140 # SOURCE4 5 0.0005 - bond_coeff @bond:cl-n4 harmonic 311.1 1.7530 # SOURCE3 4 0.0098 - bond_coeff @bond:cl-na harmonic 253.2 1.8350 # SOURCE3 7 0.2083 - bond_coeff @bond:cl-nh harmonic 303.2 1.7630 # SOURCE3 1 0.0000 - bond_coeff @bond:cl-no harmonic 250.1 1.8400 # SOURCE2 1 0.0000 - bond_coeff @bond:cl-o harmonic 557.6 1.4830 # SOURCE3 4 0.0000 - bond_coeff @bond:cl-oh harmonic 309.7 1.6900 # SOURCE2 1 0.0000 - bond_coeff @bond:cl-os harmonic 278.8 1.7300 # SOURCE3 4 0.0000 - bond_coeff @bond:cl-p2 harmonic 217.5 2.0700 # SOURCE3 6 0.0108 - bond_coeff @bond:cl-p3 harmonic 249.4 2.0080 # SOURCE1 111 0.0000 - bond_coeff @bond:cl-p4 harmonic 249.4 2.0080 # SOURCE1 111 0.0000 - bond_coeff @bond:cl-p5 harmonic 249.4 2.0080 # SOURCE1 111 0.0000 - bond_coeff @bond:cl-pb harmonic 255.6 1.9970 # SOURCE1 46 0.0000 - bond_coeff @bond:cl-s harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-s2 harmonic 172.7 2.1610 # SOURCE2 1 0.0000 - bond_coeff @bond:cl-s4 harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-s6 harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-sh harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-ss harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-sx harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-sy harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:c-n2 harmonic 374.6 1.4200 # SOUECE3 1 - bond_coeff @bond:c-n4 harmonic 255.5 1.5460 # SOURCE3 4 0.0388 - bond_coeff @bond:c-n harmonic 478.2 1.3450 # SOURCE1 1235 0.0215 - bond_coeff @bond:c-nc harmonic 412.1 1.3906 # CORR 124 - bond_coeff @bond:c-nd harmonic 412.1 1.3906 # CORR 124 - bond_coeff @bond:c-ne harmonic 408.2 1.3932 # CORR 52 - bond_coeff @bond:c-nf harmonic 408.2 1.3932 # CORR 52 - bond_coeff @bond:c-no harmonic 260.1 1.5400 # SOUECE3 1 - bond_coeff @bond:c-o harmonic 648.0 1.2140 # SOURCE1 3682 0.0165 - bond_coeff @bond:c-oh harmonic 466.4 1.3060 # SOURCE1 271 0.0041 - bond_coeff @bond:c-os harmonic 411.3 1.3430 # SOURCE1 1044 0.0171 - bond_coeff @bond:c-p2 harmonic 210.3 1.9000 # SOUECE3 1 - bond_coeff @bond:c-p3 harmonic 219.0 1.8830 # SOURCE3 6 0.0129 - bond_coeff @bond:c-p4 harmonic 220.6 1.8800 # SOUECE3 1 - bond_coeff @bond:c-p5 harmonic 219.8 1.8815 # SOURCE4 11 0.0078 - bond_coeff @bond:cp-cp harmonic 346.5 1.4900 # SOURCE1 242 0.0010 - bond_coeff @bond:cp-cq harmonic 419.3 1.4282 # SOURCE4 7 0.0034 - bond_coeff @bond:c-pe harmonic 204.9 1.9110 # SOURCE3 3 0.0025 - bond_coeff @bond:c-pf harmonic 204.9 1.9110 # SOURCE3 3 same_as_c-pe - bond_coeff @bond:cp-na harmonic 420.5 1.3840 # SOURCE4 7 0.0181 - bond_coeff @bond:cp-nb harmonic 486.7 1.3398 # SOURCE4 70 0.0062 - bond_coeff @bond:c-px harmonic 208.3 1.9040 # SOURCE3 1 0.0000 - bond_coeff @bond:c-py harmonic 227.6 1.8670 # SOURCE3 6 0.0199 - bond_coeff @bond:cq-cq harmonic 346.5 1.4900 # SOURCE1 242 0.0010 - bond_coeff @bond:c-s harmonic 328.9 1.6750 # SOURCE1 401 0.0128 - bond_coeff @bond:c-s4 harmonic 200.4 1.8700 # SOUECE3 1 - bond_coeff @bond:c-s6 harmonic 200.4 1.8700 # SOUECE3 1 - bond_coeff @bond:c-sh harmonic 249.6 1.7810 # SOURCE3 6 0.0171 - bond_coeff @bond:c-ss harmonic 261.9 1.7620 # SOURCE1 20 0.0000 - bond_coeff @bond:c-sx harmonic 193.3 1.8850 # SOURCE3 5 0.0088 - bond_coeff @bond:c-sy harmonic 202.8 1.8650 # SOURCE3 5 0.0085 - bond_coeff @bond:cu-cu harmonic 653.7 1.2940 # SOURCE1 10 0.0000 - bond_coeff @bond:cu-cx harmonic 327.3 1.5090 # SOURCE1 20 0.0000 - bond_coeff @bond:cu-ha harmonic 353.0 1.0810 # SOURCE2 3 0.0111 - bond_coeff @bond:cv-cv harmonic 568.1 1.3350 # SOURCE1 25 0.0000 - bond_coeff @bond:cv-cy harmonic 323.5 1.5130 # SOURCE1 50 0.0000 - bond_coeff @bond:cv-ha harmonic 344.3 1.0870 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-cv harmonic 328.3 1.5080 # SOURCE1 2536 as - bond_coeff @bond:cx-cx harmonic 337.3 1.4990 # SOURCE1 1204 0.0183 - bond_coeff @bond:cx-cy harmonic 321.5 1.5150 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-f harmonic 347.2 1.3580 # SOURCE2 3 0.0050 - bond_coeff @bond:cx-h1 harmonic 344.3 1.0870 # SOURCE3 10 0.0017 - bond_coeff @bond:cx-h2 harmonic 350.1 1.0830 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-hc harmonic 345.8 1.0860 # SOURCE3 44 0.0011 - bond_coeff @bond:cx-hx harmonic 347.2 1.0850 # SOURCE4 5 0.0002 - bond_coeff @bond:cx-n2 harmonic 309.1 1.4820 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-n3 harmonic 318.7 1.4720 # SOURCE1 134 0.0000 - bond_coeff @bond:cx-n harmonic 350.6 1.4411 # SOURCE4 11 0.0092 - bond_coeff @bond:cx-na harmonic 329.0 1.4616 # SOURCE4 11 0.0016 - bond_coeff @bond:cx-nh harmonic 336.7 1.4541 # SOURCE4 83 0.0076 - bond_coeff @bond:cx-oh harmonic 387.4 1.3610 # SOURCE3 3 0.0018 - bond_coeff @bond:cx-os harmonic 320.1 1.4200 # SOURCE3 7 0.0222 - bond_coeff @bond:cx-p3 harmonic 227.6 1.8670 # SOURCE2 1 0.0000 - bond_coeff @bond:cx-s4 harmonic 225.3 1.8220 # SOURCE2 1 0.0000 - bond_coeff @bond:cx-s6 harmonic 283.7 1.7310 # SOURCE2 1 0.0000 - bond_coeff @bond:cx-ss harmonic 229.2 1.8150 # SOURCE2 1 0.0000 - bond_coeff @bond:cy-cy harmonic 286.8 1.5540 # SOURCE1 742 0.0041 - bond_coeff @bond:cy-f harmonic 355.5 1.3509 # SOURCE4 8 0.0047 - bond_coeff @bond:cy-h1 harmonic 330.4 1.0970 # SOURCE3 17 0.0058 - bond_coeff @bond:cy-h2 harmonic 335.8 1.0931 # SOURCE4 80 0.0019 - bond_coeff @bond:cy-hc harmonic 334.5 1.0940 # SOURCE3 63 0.0014 - bond_coeff @bond:cy-n harmonic 321.3 1.4693 # SOURCE4 250 0.0102 - bond_coeff @bond:cy-n3 harmonic 307.2 1.4840 # SOURCE1 21 0.0000 - bond_coeff @bond:cy-oh harmonic 325.2 1.4150 # SOURCE3 2 0.0000 - bond_coeff @bond:cy-os harmonic 308.6 1.4316 # SOURCE4 23 0.0136 - bond_coeff @bond:cy-s6 harmonic 209.6 1.8514 # SOURCE4 9 0.0166 - bond_coeff @bond:cy-ss harmonic 211.3 1.8481 # SOURCE4 78 0.0080 - bond_coeff @bond:cz-nh harmonic 487.8 1.3391 # SOURCE4 32 0.0045 - bond_coeff @bond:f-n1 harmonic 375.7 1.4100 # SOUECE3 1 - bond_coeff @bond:f-n2 harmonic 337.5 1.4440 # SOURCE3 5 0.0377 - bond_coeff @bond:f-n3 harmonic 380.6 1.4060 # SOURCE1 9 0.0000 - bond_coeff @bond:f-n harmonic 391.7 1.3970 # SOURCE3 3 0.0112 - bond_coeff @bond:f-n4 harmonic 526.8 1.3080 # SOURCE3 2 0.0000 - bond_coeff @bond:f-na harmonic 374.5 1.4110 # SOURCE3 7 0.0611 - bond_coeff @bond:f-nh harmonic 357.1 1.4260 # SOURCE3 3 0.0085 - bond_coeff @bond:f-no harmonic 314.4 1.4670 # SOURCE2 1 0.0000 - bond_coeff @bond:f-o harmonic 442.2 1.3300 # SOUECE3 1 - bond_coeff @bond:f-oh harmonic 305.4 1.4440 # SOURCE3 1 0.0000 - bond_coeff @bond:f-os harmonic 326.2 1.4230 # SOURCE3 2 0.0000 - bond_coeff @bond:f-p2 harmonic 287.3 1.5360 # SOURCE3 7 0.2054 - bond_coeff @bond:f-p3 harmonic 254.5 1.5780 # SOURCE2 8 0.0103 - bond_coeff @bond:f-p4 harmonic 246.0 1.5900 # SOUECE3 1 - bond_coeff @bond:f-p5 harmonic 253.8 1.5790 # SOURCE1 72 0.0000 - bond_coeff @bond:f-s2 harmonic 244.4 1.6430 # SOURCE2 1 0.0000 - bond_coeff @bond:f-s harmonic 233.3 1.6600 # SOUECE3 1 - bond_coeff @bond:f-s4 harmonic 282.4 1.5910 # SOURCE2 4 0.0065 - bond_coeff @bond:f-s6 harmonic 312.1 1.5560 # SOURCE2 5 0.0220 - bond_coeff @bond:f-sh harmonic 240.4 1.6490 # SOURCE3 1 0.0000 - bond_coeff @bond:f-ss harmonic 250.5 1.6340 # SOURCE3 3 0.0156 - bond_coeff @bond:hn-n1 harmonic 455.1 0.9860 # SOURCE2 1 0.0000 - bond_coeff @bond:hn-n2 harmonic 375.5 1.0290 # SOURCE3 108 0.0096 - bond_coeff @bond:hn-n3 harmonic 394.1 1.0180 # SOURCE3 157 0.0086 - bond_coeff @bond:hn-n harmonic 410.2 1.0090 # SOURCE3 149 0.0098 - bond_coeff @bond:hn-n4 harmonic 369.0 1.0330 # SOURCE3 264 0.0082 - bond_coeff @bond:hn-na harmonic 406.6 1.0110 # SOURCE3 46 0.0107 - bond_coeff @bond:hn-nh harmonic 401.2 1.0140 # SOURCE3 209 0.0091 - bond_coeff @bond:hn-no harmonic 385.6 1.0230 # SOURCE3 1 0.0000 - bond_coeff @bond:ho-o harmonic 357.9 0.9810 # SOURCE3 1 0.0000 - bond_coeff @bond:ho-oh harmonic 369.6 0.9740 # SOURCE3 367 0.0105 - bond_coeff @bond:hp-p2 harmonic 385.1 1.3360 # SOURCE3 87 0.1706 - bond_coeff @bond:hp-p3 harmonic 303.1 1.4090 # SOURCE3 101 0.0617 - bond_coeff @bond:hp-p4 harmonic 368.7 1.3490 # SOURCE3 17 0.1577 - bond_coeff @bond:hp-p5 harmonic 305.0 1.4070 # SOURCE3 7 0.0062 - bond_coeff @bond:hs-s harmonic 286.4 1.3530 # SOURCE3 1 0.0000 - bond_coeff @bond:hs-s4 harmonic 266.4 1.3750 # SOURCE3 5 0.0004 - bond_coeff @bond:hs-s6 harmonic 280.8 1.3590 # SOURCE3 5 0.0015 - bond_coeff @bond:hs-sh harmonic 302.2 1.3370 # SOURCE3 98 0.0486 - bond_coeff @bond:i-i harmonic 109.2 2.9170 # SOURCE1 1 0.0000 - bond_coeff @bond:i-n1 harmonic 302.1 2.0600 # SOUECE3 1 - bond_coeff @bond:i-n2 harmonic 182.6 2.3040 # SOURCE3 6 0.1186 - bond_coeff @bond:i-n harmonic 278.3 2.0980 # SOURCE3 5 0.0156 - bond_coeff @bond:i-n3 harmonic 231.8 2.1850 # SOURCE3 3 0.0437 - bond_coeff @bond:i-n4 harmonic 246.6 2.1550 # SOURCE3 3 0.0168 - bond_coeff @bond:i-na harmonic 260.5 2.1290 # SOURCE3 8 0.1276 - bond_coeff @bond:i-nh harmonic 249.2 2.1500 # SOURCE3 1 0.0000 - bond_coeff @bond:i-no harmonic 211.0 2.2310 # SOURCE3 1 0.0000 - bond_coeff @bond:i-o harmonic 323.8 1.9800 # SOUECE3 1 - bond_coeff @bond:i-oh harmonic 247.9 2.1010 # SOURCE3 2 0.0000 - bond_coeff @bond:i-os harmonic 233.6 2.1290 # SOURCE3 3 0.0146 - bond_coeff @bond:i-p2 harmonic 108.2 2.6430 # SOURCE3 6 0.0297 - bond_coeff @bond:i-p3 harmonic 123.6 2.5660 # SOURCE3 3 0.0016 - bond_coeff @bond:i-p4 harmonic 183.0 2.3520 # SOURCE3 4 0.2600 - bond_coeff @bond:i-p5 harmonic 117.3 2.5960 # SOURCE3 3 0.0143 - bond_coeff @bond:i-s harmonic 175.1 2.4300 # SOUECE3 1 - bond_coeff @bond:i-s4 harmonic 82.8 2.8700 # SOUECE3 1 - bond_coeff @bond:i-s6 harmonic 82.8 2.8700 # SOURCE3 1 0.0000 - bond_coeff @bond:i-sh harmonic 138.5 2.5600 # SOUECE3 1 - bond_coeff @bond:i-ss harmonic 135.9 2.5710 # SOURCE3 3 0.0065 - bond_coeff @bond:n1-n1 harmonic 1221.7 1.1240 # SOURCE1 19 0.0000 - bond_coeff @bond:n1-n2 harmonic 857.4 1.2160 # SOURCE1 19 0.0000 - bond_coeff @bond:n1-n3 harmonic 535.7 1.3500 # SOUECE3 1 - bond_coeff @bond:n1-n4 harmonic 518.2 1.3600 # SOUECE3 1 - bond_coeff @bond:n1-na harmonic 535.7 1.3500 # SOUECE3 1 - bond_coeff @bond:n1-nc harmonic 857.4 1.2160 # SOURCE1 38 0.0000 - bond_coeff @bond:n1-nd harmonic 857.4 1.2160 # SOURCE1 38 0.0000 - bond_coeff @bond:n1-ne harmonic 751.9 1.2520 # SOURCE2 1 0.0000 - bond_coeff @bond:n1-nf harmonic 751.9 1.2520 # SOURCE2 1 same_as_n1-ne - bond_coeff @bond:n1-nh harmonic 553.9 1.3400 # SOUECE3 1 - bond_coeff @bond:n1-no harmonic 454.8 1.4000 # SOUECE3 1 - bond_coeff @bond:n1-o harmonic 617.5 1.2770 # SOURCE3 5 0.0438 - bond_coeff @bond:n1-oh harmonic 569.8 1.3000 # SOUECE3 1 - bond_coeff @bond:n1-os harmonic 550.5 1.3100 # SOUECE3 1 - bond_coeff @bond:n1-p2 harmonic 358.8 1.6780 # SOURCE3 2 0.0282 - bond_coeff @bond:n1-p3 harmonic 376.7 1.6600 # SOUECE3 1 - bond_coeff @bond:n1-p4 harmonic 353.0 1.6800 # SOURCE3 0 - bond_coeff @bond:n1-p5 harmonic 482.7 1.5710 # SOURCE1 132 0.0000 - bond_coeff @bond:n1-s2 harmonic 604.3 1.4490 # SOURCE2 2 0.0010 - bond_coeff @bond:n1-s harmonic 328.7 1.6590 # SOURCE3 6 0.0789 - bond_coeff @bond:n1-s4 harmonic 336.8 1.6500 # SOUECE3 1 - bond_coeff @bond:n1-s6 harmonic 670.3 1.4160 # SOURCE2 2 0.0000 - bond_coeff @bond:n1-sh harmonic 376.1 1.6100 # SOUECE3 1 - bond_coeff @bond:n1-ss harmonic 376.1 1.6100 # SOUECE3 1 - bond_coeff @bond:n2-n2 harmonic 702.7 1.2710 # SOURCE3 27 0.0347 - bond_coeff @bond:n2-n3 harmonic 574.8 1.3290 # SOURCE2 1 0.0000 - bond_coeff @bond:n2-n4 harmonic 200.8 1.6790 # SOURCE3 7 0.3138 - bond_coeff @bond:n2-na harmonic 503.9 1.3685 # SOURCE4 18 0.0066 - bond_coeff @bond:n2-nc harmonic 743.9 1.2550 # SOURCE1 13 0.0000 - bond_coeff @bond:n2-nd harmonic 743.9 1.2550 # SOURCE1 13 same_as_n2_nc - bond_coeff @bond:n2-ne harmonic 685.5 1.2780 # SOURCE3 30 0.0302 - bond_coeff @bond:n2-nf harmonic 685.5 1.2780 # SOURCE3 30 same_as_n2-ne - bond_coeff @bond:n2-nh harmonic 525.1 1.3560 # SOURCE3 22 0.0300 - bond_coeff @bond:n2-no harmonic 231.9 1.6260 # SOURCE3 4 0.1933 - bond_coeff @bond:n2-o harmonic 789.9 1.2090 # SOURCE3 20 0.0344 - bond_coeff @bond:n2-oh harmonic 416.2 1.3940 # SOURCE1 67 0.0000 - bond_coeff @bond:n2-os harmonic 400.5 1.4060 # SOURCE3 10 0.0147 - bond_coeff @bond:n2-p2 harmonic 438.3 1.6050 # SOURCE3 35 0.0737 - bond_coeff @bond:n2-p3 harmonic 286.5 1.7640 # SOURCE3 7 0.0374 - bond_coeff @bond:n2-p4 harmonic 317.7 1.7240 # SOUECE3 1 - bond_coeff @bond:n2-p5 harmonic 445.8 1.5990 # SOURCE1 7 0.0000 - bond_coeff @bond:n2-pe harmonic 527.9 1.5400 # SOURCE3 20 0.1392 - bond_coeff @bond:n2-pf harmonic 527.9 1.5400 # SOURCE3 20 same_as_n2-pe - bond_coeff @bond:n2-s2 harmonic 499.0 1.5120 # SOURCE2 1 0.0000 - bond_coeff @bond:n2-s4 harmonic 376.1 1.6100 # SOUECE3 1 - bond_coeff @bond:n2-s harmonic 458.1 1.5410 # SOURCE1 37 0.0000 - bond_coeff @bond:n2-s6 harmonic 444.6 1.5513 # SOURCE4 5 0.0011 - bond_coeff @bond:n2-sh harmonic 266.6 1.7380 # SOURCE3 5 0.0511 - bond_coeff @bond:n2-ss harmonic 331.4 1.6560 # SOURCE1 36 0.0000 - bond_coeff @bond:n3-n3 harmonic 383.6 1.4540 # SOURCE1 44 0.0000 - bond_coeff @bond:n3-n4 harmonic 434.9 1.4140 # SOURCE1 13 0.0000 - bond_coeff @bond:n3-na harmonic 426.7 1.4200 # SOURCE1 68 0.0000 - bond_coeff @bond:n3-nh harmonic 426.7 1.4200 # SOURCE1 68 0.0000 - bond_coeff @bond:n3-no harmonic 394.5 1.4450 # SOURCE3 3 0.0208 - bond_coeff @bond:n3-o harmonic 564.0 1.3030 # SOURCE3 4 0.1217 - bond_coeff @bond:n3-oh harmonic 413.5 1.3960 # SOURCE1 28 0.0000 - bond_coeff @bond:n3-os harmonic 359.6 1.4400 # SOURCE1 34 0.0315 - bond_coeff @bond:n3-p2 harmonic 366.6 1.6700 # SOUECE3 1 - bond_coeff @bond:n3-p3 harmonic 312.8 1.7300 # SOURCE1 40 0.0000 - bond_coeff @bond:n3-p4 harmonic 341.1 1.6970 # SOURCE1 88 0.0000 - bond_coeff @bond:n3-p5 harmonic 373.6 1.6630 # SOURCE1 501 0.0086 - bond_coeff @bond:n3-py harmonic 338.1 1.7003 # SOURCE4 6 0.0044 - bond_coeff @bond:n3-s harmonic 232.3 1.7920 # SOURCE3 3 0.0178 - bond_coeff @bond:n3-s4 harmonic 251.3 1.7610 # SOURCE3 6 0.0766 - bond_coeff @bond:n3-s6 harmonic 353.8 1.6320 # SOURCE1 99 0.0136 - bond_coeff @bond:n3-sh harmonic 265.9 1.7390 # SOURCE3 3 0.0154 - bond_coeff @bond:n3-ss harmonic 277.9 1.7220 # SOURCE3 5 0.0207 - bond_coeff @bond:n3-sy harmonic 297.3 1.6964 # SOURCE4 226 0.0081 - bond_coeff @bond:n4-n4 harmonic 349.9 1.4840 # SOURCE3 4 0.0089 - bond_coeff @bond:n4-na harmonic 407.0 1.4350 # SOURCE3 9 0.0390 - bond_coeff @bond:n4-nh harmonic 369.7 1.4660 # SOURCE3 5 0.0108 - bond_coeff @bond:n4-no harmonic 354.2 1.4800 # SOUECE3 1 - bond_coeff @bond:n4-o harmonic 463.6 1.3610 # SOURCE3 3 0.0041 - bond_coeff @bond:n4-oh harmonic 408.2 1.4000 # SOURCE3 3 0.0115 - bond_coeff @bond:n4-os harmonic 381.8 1.4210 # SOURCE3 5 0.0249 - bond_coeff @bond:n4-p2 harmonic 185.9 1.9420 # SOURCE3 10 0.0643 - bond_coeff @bond:n4-p3 harmonic 215.1 1.8800 # SOURCE3 5 0.0146 - bond_coeff @bond:n4-p4 harmonic 187.6 1.9380 # SOURCE3 1 0.0000 - bond_coeff @bond:n4-p5 harmonic 242.9 1.8300 # SOURCE3 5 0.0087 - bond_coeff @bond:n4-py harmonic 204.2 1.9020 # SOURCE3 4 0.0000 - bond_coeff @bond:n4-s harmonic 210.3 1.8320 # SOURCE3 3 0.0004 - bond_coeff @bond:n4-s4 harmonic 151.0 1.9720 # SOURCE3 3 0.0198 - bond_coeff @bond:n4-s6 harmonic 172.7 1.9140 # SOURCE3 5 0.0432 - bond_coeff @bond:n4-sh harmonic 221.5 1.8110 # SOURCE3 3 0.0027 - bond_coeff @bond:n4-ss harmonic 221.0 1.8120 # SOURCE3 5 0.0064 - bond_coeff @bond:na-na harmonic 453.3 1.4010 # SOURCE1 40 0.0000 - bond_coeff @bond:na-nb harmonic 546.5 1.3440 # SOURCE4 5 0.0070 - bond_coeff @bond:na-nc harmonic 535.7 1.3500 # SOURCE3 152 0.0180 - bond_coeff @bond:na-nd harmonic 535.7 1.3500 # SOURCE3 152 0.0180 - bond_coeff @bond:na-nh harmonic 453.3 1.4010 # SOURCE1 40 0.0000 - bond_coeff @bond:na-no harmonic 401.9 1.4390 # SOURCE3 9 0.0289 - bond_coeff @bond:na-o harmonic 644.3 1.2650 # SOURCE1 25 0.0347 - bond_coeff @bond:na-oh harmonic 412.2 1.3970 # SOURCE3 9 0.0217 - bond_coeff @bond:na-os harmonic 355.2 1.4440 # SOURCE3 45 0.0423 - bond_coeff @bond:na-p2 harmonic 297.8 1.7490 # SOURCE3 11 0.0192 - bond_coeff @bond:na-p3 harmonic 288.0 1.7620 # SOURCE3 8 0.0113 - bond_coeff @bond:na-p4 harmonic 492.4 1.5640 # SOURCE3 5 0.2161 - bond_coeff @bond:na-p5 harmonic 325.3 1.7150 # SOURCE3 11 0.0238 - bond_coeff @bond:na-pc harmonic 311.1 1.7320 # SOURCE3 81 0.0207 - bond_coeff @bond:na-pd harmonic 311.1 1.7320 # SOURCE3 81 same_as_na-pc - bond_coeff @bond:na-py harmonic 327.8 1.7120 # SOURCE3 2 0.0000 - bond_coeff @bond:na-s harmonic 248.7 1.7650 # SOURCE3 8 0.0095 - bond_coeff @bond:na-s4 harmonic 231.7 1.7930 # SOURCE3 10 0.0421 - bond_coeff @bond:na-s6 harmonic 274.3 1.7270 # SOURCE3 10 0.0201 - bond_coeff @bond:na-sh harmonic 278.6 1.7210 # SOURCE3 9 0.0113 - bond_coeff @bond:na-ss harmonic 270.1 1.7330 # SOURCE3 38 0.0412 - bond_coeff @bond:na-sy harmonic 274.3 1.7270 # SOURCE3 1 - bond_coeff @bond:nb-nb harmonic 550.2 1.3420 # SOURCE1 15 0.0314 - bond_coeff @bond:nb-pb harmonic 461.1 1.5870 # SOURCE1 162 0.0091 - bond_coeff @bond:nc-nc harmonic 486.8 1.3790 # SOURCE3 9 0.0164 - bond_coeff @bond:nc-nd harmonic 602.9 1.3150 # SOURCE3 9 0.0221 - bond_coeff @bond:nc-os harmonic 414.9 1.3950 # SOURCE1 46 0.0188 - bond_coeff @bond:nc-ss harmonic 433.5 1.5600 # SOURCE1 74 0.0000 - bond_coeff @bond:nc-sy harmonic 439.8 1.5550 # SOURCE3 2 - bond_coeff @bond:nd-nd harmonic 486.8 1.3790 # SOURCE3 9 0.0164 - bond_coeff @bond:nd-os harmonic 414.9 1.3950 # SOURCE1 46 0.0188 - bond_coeff @bond:nd-ss harmonic 433.5 1.5600 # SOURCE1 74 0.0000 - bond_coeff @bond:nd-sy harmonic 439.8 1.5550 # SOURCE3 2 - bond_coeff @bond:ne-ne harmonic 355.3 1.4790 # SOURCE3 19 0.1705 - bond_coeff @bond:ne-nf harmonic 721.6 1.2635 # SOURCE4 25 0.0034 - bond_coeff @bond:ne-o harmonic 736.4 1.2280 # SOURCE3 40 0.0255 - bond_coeff @bond:ne-p2 harmonic 493.9 1.5630 # SOURCE3 14 0.1325 - bond_coeff @bond:ne-pe harmonic 327.8 1.7120 # SOURCE3 28 0.1076 - bond_coeff @bond:ne-px harmonic 336.6 1.7020 # SOURCE3 11 0.0883 - bond_coeff @bond:ne-py harmonic 425.4 1.6157 # SOURCE4 10 0.0094 - bond_coeff @bond:ne-s harmonic 463.5 1.5370 # SOURCE3 22 0.1708 - bond_coeff @bond:ne-sx harmonic 207.3 1.8380 # SOURCE3 7 0.1060 - bond_coeff @bond:ne-sy harmonic 257.1 1.7520 # SOURCE3 7 0.0814 - bond_coeff @bond:nf-nf harmonic 355.3 1.4790 # SOURCE3 19 same_as_ne-ne - bond_coeff @bond:nf-o harmonic 736.4 1.2280 # SOURCE3 40 same_as_ne-o - bond_coeff @bond:nf-p2 harmonic 493.9 1.5630 # SOURCE3 14 same_as_ne-p2 - bond_coeff @bond:nf-pf harmonic 327.8 1.7120 # SOURCE3 28 same_as_ne-pe - bond_coeff @bond:nf-px harmonic 336.6 1.7020 # SOURCE3 11 same_as_ne-px - bond_coeff @bond:nf-py harmonic 425.4 1.6157 # SOURCE4 10 same_as_ne-py - bond_coeff @bond:nf-s harmonic 463.5 1.5370 # SOURCE3 22 same_as_ne-s - bond_coeff @bond:nf-sx harmonic 207.3 1.8380 # SOURCE3 7 same_as_ne-sx - bond_coeff @bond:nf-sy harmonic 257.1 1.7520 # SOURCE3 7 same_as_ne-sy - bond_coeff @bond:nh-nh harmonic 453.3 1.4010 # SOURCE1 40 0.0000 - bond_coeff @bond:nh-no harmonic 477.4 1.3850 # SOURCE4 7 0.0036 - bond_coeff @bond:nh-o harmonic 596.2 1.2870 # SOURCE3 3 0.0450 - bond_coeff @bond:nh-oh harmonic 389.9 1.4144 # SOURCE4 19 0.0064 - bond_coeff @bond:nh-os harmonic 387.8 1.4161 # SOURCE4 6 0.0039 - bond_coeff @bond:nh-p2 harmonic 357.8 1.6790 # SOURCE3 17 0.0872 - bond_coeff @bond:nh-p3 harmonic 312.8 1.7300 # SOURCE3 3 0.0016 - bond_coeff @bond:nh-p4 harmonic 333.1 1.7060 # SOURCE3 3 0.0008 - bond_coeff @bond:nh-p5 harmonic 365.6 1.6710 # SOURCE3 3 0.0007 - bond_coeff @bond:nh-s harmonic 237.0 1.7840 # SOURCE3 3 0.0076 - bond_coeff @bond:nh-s4 harmonic 259.1 1.7490 # SOURCE3 3 0.0203 - bond_coeff @bond:nh-s6 harmonic 297.2 1.6965 # SOURCE4 33 0.0062 - bond_coeff @bond:nh-sh harmonic 288.3 1.7080 # SOURCE3 1 0.0000 - bond_coeff @bond:nh-ss harmonic 288.3 1.7080 # SOURCE1 52 0.0015 - bond_coeff @bond:nh-sy harmonic 283.5 1.7144 # SOURCE4 80 0.0066 - bond_coeff @bond:n-n1 harmonic 553.9 1.3400 # SOUECE3 1 - bond_coeff @bond:n-n2 harmonic 499.7 1.3710 # SOURCE3 9 0.0200 - bond_coeff @bond:n-n3 harmonic 443.3 1.4080 # SOURCE3 5 0.0087 - bond_coeff @bond:n-n4 harmonic 410.8 1.4320 # SOURCE3 5 0.0098 - bond_coeff @bond:n-n harmonic 469.7 1.3900 # SOURCE3 5 0.0038 - bond_coeff @bond:n-na harmonic 486.8 1.3790 # SOURCE3 11 0.0071 - bond_coeff @bond:n-nc harmonic 523.7 1.3568 # CORR 76 - bond_coeff @bond:n-nd harmonic 523.7 1.3568 # CORR 76 - bond_coeff @bond:n-nh harmonic 451.2 1.4025 # SOURCE4 20 0.0074 - bond_coeff @bond:n-no harmonic 381.2 1.4560 # SOURCE3 4 0.0327 - bond_coeff @bond:n-o harmonic 646.6 1.2640 # SOURCE3 9 0.0381 - bond_coeff @bond:n-oh harmonic 395.4 1.4100 # SOURCE3 6 0.0106 - bond_coeff @bond:no-no harmonic 138.3 1.8240 # SOURCE3 1 0.0000 - bond_coeff @bond:no-o harmonic 761.2 1.2190 # SOURCE1 1838 0.0049 - bond_coeff @bond:no-oh harmonic 400.5 1.4060 # SOURCE2 1 0.0000 - bond_coeff @bond:no-os harmonic 379.5 1.4229 # SOURCE4 53 0.0076 - bond_coeff @bond:no-p2 harmonic 306.3 1.7380 # SOURCE3 10 0.2231 - bond_coeff @bond:no-p3 harmonic 234.7 1.8440 # SOURCE3 3 0.0005 - bond_coeff @bond:no-p4 harmonic 220.4 1.8700 # SOURCE3 3 0.0006 - bond_coeff @bond:no-p5 harmonic 240.5 1.8340 # SOURCE3 4 0.0020 - bond_coeff @bond:no-s harmonic 263.8 1.7420 # SOURCE3 2 0.0000 - bond_coeff @bond:n-os harmonic 395.0 1.4103 # SOURCE4 30 0.0112 - bond_coeff @bond:no-s4 harmonic 143.0 1.9960 # SOURCE3 3 0.0313 - bond_coeff @bond:no-s6 harmonic 149.6 1.9760 # SOURCE3 3 0.0520 - bond_coeff @bond:no-sh harmonic 225.4 1.8040 # SOURCE3 1 0.0000 - bond_coeff @bond:no-ss harmonic 212.4 1.8280 # SOURCE3 3 0.0244 - bond_coeff @bond:n-p2 harmonic 310.3 1.7330 # SOURCE3 8 0.0217 - bond_coeff @bond:n-p3 harmonic 282.2 1.7700 # SOURCE3 9 0.0118 - bond_coeff @bond:n-p4 harmonic 309.5 1.7340 # SOURCE3 1 0.0000 - bond_coeff @bond:n-p5 harmonic 331.3 1.7080 # SOURCE4 6 0.0022 - bond_coeff @bond:n-pc harmonic 304.8 1.7400 # SOURCE3 3 0.0010 - bond_coeff @bond:n-pd harmonic 304.8 1.7400 # SOURCE3 3 same_as_n-pc - bond_coeff @bond:n-s harmonic 247.5 1.7670 # SOURCE3 3 0.0011 - bond_coeff @bond:n-s4 harmonic 238.2 1.7820 # SOURCE3 4 0.0214 - bond_coeff @bond:n-s6 harmonic 283.0 1.7151 # SOURCE4 13 0.0138 - bond_coeff @bond:n-sh harmonic 273.6 1.7280 # SOURCE3 4 0.0128 - bond_coeff @bond:n-ss harmonic 281.6 1.7170 # SOURCE3 7 0.0133 - bond_coeff @bond:n-sy harmonic 282.9 1.7152 # SOURCE4 51 0.0079 - bond_coeff @bond:oh-oh harmonic 340.5 1.4690 # SOURCE3 1 0.0000 - bond_coeff @bond:oh-os harmonic 355.8 1.4547 # SOURCE4 19 0.0050 - bond_coeff @bond:oh-p2 harmonic 316.8 1.6300 # SOURCE3 8 0.0916 - bond_coeff @bond:oh-p3 harmonic 278.8 1.6770 # SOURCE3 3 0.0148 - bond_coeff @bond:oh-p4 harmonic 307.4 1.6410 # SOURCE3 4 0.0092 - bond_coeff @bond:oh-p5 harmonic 321.2 1.6250 # SOURCE3 92 0.0451 - bond_coeff @bond:oh-py harmonic 332.1 1.6130 # SOURCE3 79 0.0138 - bond_coeff @bond:oh-s harmonic 190.0 1.8120 # SOURCE3 2 0.0000 - bond_coeff @bond:oh-s4 harmonic 256.3 1.6954 # SOURCE4 10 0.0091 - bond_coeff @bond:oh-s6 harmonic 344.1 1.5880 # SOURCE3 13 0.0091 - bond_coeff @bond:oh-sh harmonic 258.6 1.6920 # SOURCE3 2 0.0003 - bond_coeff @bond:oh-ss harmonic 265.6 1.6820 # SOURCE3 4 0.0131 - bond_coeff @bond:oh-sy harmonic 290.4 1.6490 # SOURCE4 33 0.0044 - bond_coeff @bond:o-o harmonic 384.3 1.4300 # SOURCE3 2 0.0500 - bond_coeff @bond:o-oh harmonic 294.6 1.5170 # SOURCE3 2 0.0000 - bond_coeff @bond:o-os harmonic 306.3 1.5040 # SOURCE3 3 0.0117 - bond_coeff @bond:o-p2 harmonic 449.7 1.5080 # SOURCE3 17 0.0306 - bond_coeff @bond:o-p3 harmonic 440.4 1.5150 # SOURCE3 35 0.0297 - bond_coeff @bond:o-p4 harmonic 456.4 1.5030 # SOURCE3 42 0.0749 - bond_coeff @bond:o-p5 harmonic 487.7 1.4810 # SOURCE1 263 0.0205 - bond_coeff @bond:o-pe harmonic 432.6 1.5210 # SOURCE3 20 0.0171 - bond_coeff @bond:o-pf harmonic 432.6 1.5210 # SOURCE3 20 same_as_o-pe - bond_coeff @bond:o-px harmonic 459.2 1.5010 # SOURCE3 37 0.0160 - bond_coeff @bond:o-py harmonic 477.5 1.4880 # SOURCE3 63 0.0091 - bond_coeff @bond:o-s harmonic 194.8 1.8020 # SOURCE3 2 0.0000 - bond_coeff @bond:o-s2 harmonic 333.6 1.5990 # SOURCE3 3 0.0707 - bond_coeff @bond:o-s4 harmonic 448.7 1.4970 # SOURCE1 90 0.0000 - bond_coeff @bond:o-s6 harmonic 541.1 1.4360 # SOURCE1 1038 0.0128 - bond_coeff @bond:o-sh harmonic 328.0 1.6050 # SOURCE3 2 0.0000 - bond_coeff @bond:os-os harmonic 343.6 1.4660 # SOURCE1 20 0.0067 - bond_coeff @bond:os-p2 harmonic 371.9 1.5730 # SOURCE1 16 0.0000 - bond_coeff @bond:os-p3 harmonic 272.2 1.6860 # SOURCE3 6 0.0201 - bond_coeff @bond:os-p4 harmonic 311.6 1.6360 # SOURCE3 4 0.0057 - bond_coeff @bond:os-p5 harmonic 342.5 1.6020 # SOURCE1 248 0.0400 - bond_coeff @bond:os-py harmonic 328.5 1.6170 # SOURCE3 17 0.0139 - bond_coeff @bond:os-s harmonic 195.8 1.8000 # SOURCE3 3 0.0052 - bond_coeff @bond:o-ss harmonic 398.5 1.5370 # SOURCE3 3 0.0501 - bond_coeff @bond:os-s4 harmonic 253.9 1.6990 # SOURCE3 8 0.0223 - bond_coeff @bond:os-s6 harmonic 355.0 1.5770 # SOURCE1 75 0.0030 - bond_coeff @bond:os-sh harmonic 273.6 1.6710 # SOURCE3 3 0.0106 - bond_coeff @bond:os-ss harmonic 250.5 1.7040 # SOURCE3 9 0.0277 - bond_coeff @bond:os-sy harmonic 253.9 1.6990 # SOURCE3 1 0.0000 - bond_coeff @bond:o-sx harmonic 434.2 1.5080 # SOURCE3 40 0.0130 - bond_coeff @bond:o-sy harmonic 493.0 1.4660 # SOURCE3 92 0.0114 - bond_coeff @bond:p2-p2 harmonic 490.3 1.7860 # SOURCE3 25 0.3488 - bond_coeff @bond:p2-p3 harmonic 211.9 2.1520 # SOURCE3 9 0.1777 - bond_coeff @bond:p2-p4 harmonic 200.4 2.1790 # SOUECE3 1 - bond_coeff @bond:p2-p5 harmonic 199.9 2.1800 # SOUECE3 1 - bond_coeff @bond:p2-pe harmonic 401.6 1.8670 # SOURCE3 16 0.3571 - bond_coeff @bond:p2-pf harmonic 401.6 1.8670 # SOURCE3 16 same_as_p2-pe - bond_coeff @bond:p2-s harmonic 361.6 1.7720 # SOURCE3 26 0.3014 - bond_coeff @bond:p2-s4 harmonic 139.4 2.1900 # SOUECE3 1 - bond_coeff @bond:p2-s6 harmonic 142.3 2.1800 # SOUECE3 1 - bond_coeff @bond:p2-sh harmonic 224.0 1.9710 # SOURCE3 10 0.2829 - bond_coeff @bond:p2-ss harmonic 226.6 1.9660 # SOURCE3 10 0.2739 - bond_coeff @bond:p3-p3 harmonic 186.5 2.2140 # SOURCE1 41 0.0000 - bond_coeff @bond:p3-p4 harmonic 185.7 2.2160 # SOURCE3 3 0.0011 - bond_coeff @bond:p3-p5 harmonic 186.9 2.2130 # SOURCE3 9 0.0265 - bond_coeff @bond:p3-s harmonic 179.7 2.0700 # SOUECE3 1 - bond_coeff @bond:p3-s4 harmonic 173.2 2.0870 # SOURCE3 8 0.2235 - bond_coeff @bond:p3-s6 harmonic 176.9 2.0770 # SOURCE3 11 0.1420 - bond_coeff @bond:p3-sh harmonic 157.3 2.1320 # SOURCE3 3 0.0078 - bond_coeff @bond:p3-ss harmonic 161.0 2.1210 # SOURCE3 3 0.0059 - bond_coeff @bond:p4-p4 harmonic 273.1 2.0340 # SOURCE1 1 0.0000 - bond_coeff @bond:p4-p5 harmonic 178.0 2.2370 # SOUECE3 1 - bond_coeff @bond:p4-s harmonic 152.7 2.1460 # SOURCE3 5 0.0601 - bond_coeff @bond:p4-s4 harmonic 123.2 2.2510 # SOUECE3 1 - bond_coeff @bond:p4-s6 harmonic 118.9 2.2690 # SOUECE3 1 - bond_coeff @bond:p4-sh harmonic 163.1 2.1150 # SOURCE3 4 0.0008 - bond_coeff @bond:p4-ss harmonic 167.0 2.1040 # SOURCE3 4 0.0044 - bond_coeff @bond:p5-p5 harmonic 261.4 2.0540 # SOURCE1 1 0.0000 - bond_coeff @bond:p5-s harmonic 250.8 1.9220 # SOURCE1 89 0.0140 - bond_coeff @bond:p5-s4 harmonic 191.9 2.0400 # SOUECE3 1 - bond_coeff @bond:p5-s6 harmonic 191.9 2.0400 # SOUECE3 1 - bond_coeff @bond:p5-sh harmonic 175.0 2.0820 # SOURCE3 3 0.0035 - bond_coeff @bond:p5-ss harmonic 163.1 2.1149 # SOURCE4 24 0.0106 - bond_coeff @bond:pe-pe harmonic 240.7 2.0920 # SOURCE3 7 0.1369 - bond_coeff @bond:pe-pf harmonic 260.8 2.0550 # SOURCE3 1 0.0000 - bond_coeff @bond:pe-px harmonic 291.4 2.0050 # SOURCE3 12 0.2609 - bond_coeff @bond:pe-py harmonic 278.6 2.0250 # SOURCE3 12 0.2617 - bond_coeff @bond:pe-s harmonic 374.7 1.7580 # SOURCE3 31 0.3197 - bond_coeff @bond:pe-sx harmonic 145.9 2.1680 # SOURCE3 9 0.1743 - bond_coeff @bond:pe-sy harmonic 133.0 2.2130 # SOURCE3 6 0.0127 - bond_coeff @bond:pf-pf harmonic 240.7 2.0920 # SOURCE3 7 same_as_pe-pe - bond_coeff @bond:pf-px harmonic 291.4 2.0050 # SOURCE3 12 same_as_pe-px - bond_coeff @bond:pf-py harmonic 278.6 2.0250 # SOURCE3 12 same_as_pe-py - bond_coeff @bond:pf-s harmonic 374.7 1.7580 # SOURCE3 31 same_as_pe-s - bond_coeff @bond:pf-sx harmonic 145.9 2.1680 # SOURCE3 9 same_as_pe-sx - bond_coeff @bond:pf-sy harmonic 133.0 2.2130 # SOURCE3 6 same_as_pe-sy - bond_coeff @bond:px-py harmonic 192.3 2.1990 # SOURCE3 5 0.0238 - bond_coeff @bond:px-sx harmonic 125.4 2.2420 # SOURCE3 3 0.0119 - bond_coeff @bond:px-sy harmonic 123.7 2.2490 # SOURCE3 3 0.0272 - bond_coeff @bond:py-py harmonic 197.5 2.1860 # SOURCE3 8 0.0132 - bond_coeff @bond:py-sx harmonic 121.2 2.2590 # SOURCE3 7 0.0603 - bond_coeff @bond:py-sy harmonic 141.7 2.1820 # SOURCE3 5 0.0047 - bond_coeff @bond:s4-s4 harmonic 151.5 2.0800 # SOUECE3 1 - bond_coeff @bond:s4-s6 harmonic 151.5 2.0800 # SOUECE3 1 - bond_coeff @bond:s4-sh harmonic 125.7 2.1680 # SOURCE3 3 0.0227 - bond_coeff @bond:s4-ss harmonic 126.2 2.1660 # SOURCE3 5 0.0247 - bond_coeff @bond:s6-s6 harmonic 151.5 2.0800 # SOUECE3 1 - bond_coeff @bond:s6-sh harmonic 142.6 2.1080 # SOURCE3 3 0.0144 - bond_coeff @bond:s6-ss harmonic 139.6 2.1180 # SOURCE3 5 0.0209 - bond_coeff @bond:sh-sh harmonic 158.9 2.0580 # SOURCE2 1 0.0000 - bond_coeff @bond:sh-ss harmonic 155.8 2.0670 # SOURCE3 3 0.0029 - bond_coeff @bond:s-s harmonic 169.0 2.0300 # SOURCE3 1 0.0000 - bond_coeff @bond:s-s2 harmonic 229.2 1.8970 # SOURCE1 5 0.0000 - bond_coeff @bond:s-s4 harmonic 152.8 2.0760 # SOURCE3 4 0.0345 - bond_coeff @bond:s-s6 harmonic 166.0 2.0380 # SOURCE3 3 0.0311 - bond_coeff @bond:s-sh harmonic 142.0 2.1100 # SOURCE3 2 0.0000 - bond_coeff @bond:s-ss harmonic 148.5 2.0890 # SOURCE3 1 0.0000 - bond_coeff @bond:ss-ss harmonic 161.7 2.0500 # SOURCE1 225 0.0015 - bond_coeff @bond:sx-sx harmonic 80.9 2.3910 # SOURCE3 3 0.0185 - bond_coeff @bond:sx-sy harmonic 105.3 2.2550 # SOURCE3 5 0.0737 - bond_coeff @bond:sy-sy harmonic 106.4 2.2500 # SOURCE3 3 0.0289 - bond_coeff @bond:br-cd harmonic 277.6 1.8847 # NEW 39 - bond_coeff @bond:c1-cf harmonic 607.4 1.3153 # NEW 6 - bond_coeff @bond:cd-f harmonic 368.6 1.3401 # NEW 24 - bond_coeff @bond:cd-n4 harmonic 299.0 1.4930 # NEW 7 - bond_coeff @bond:cd-nf harmonic 427.4 1.3790 # NEW 30 - bond_coeff @bond:cd-no harmonic 367.4 1.4262 # NEW 133 - bond_coeff @bond:cd-sh harmonic 257.9 1.7681 # NEW 8 - bond_coeff @bond:cd-sx harmonic 231.3 1.8113 # NEW 16 - bond_coeff @bond:cc-cy harmonic 330.9 1.5054 # NEW 10 - bond_coeff @bond:cf-cl harmonic 292.6 1.7671 # NEW 24 - bond_coeff @bond:cf-cx harmonic 337.0 1.4993 # NEW 5 - bond_coeff @bond:cf-cy harmonic 323.0 1.5135 # NEW 17 - bond_coeff @bond:cf-na harmonic 373.8 1.4207 # NEW 5 - bond_coeff @bond:cf-ss harmonic 243.6 1.7906 # NEW 10 - bond_coeff @bond:cq-na harmonic 420.5 1.3840 # NEW 7 - bond_coeff @bond:cq-nb harmonic 486.7 1.3398 # NEW 70 - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:ow-hw @atom:ow @atom:hw - @bond:hw-hw @atom:hw @atom:hw - @bond:br-br @atom:br @atom:br - @bond:br-c1 @atom:br @atom:c1 - @bond:br-c2 @atom:br @atom:c2 - @bond:br-c @atom:br @atom:c - @bond:br-c3 @atom:br @atom:c3 - @bond:br-ca @atom:br @atom:ca - @bond:br-cc @atom:br @atom:cc - @bond:br-cx @atom:br @atom:cx - @bond:br-i @atom:br @atom:i - @bond:br-n1 @atom:br @atom:n1 - @bond:br-n2 @atom:br @atom:n2 - @bond:br-n @atom:br @atom:n - @bond:br-n3 @atom:br @atom:n3 - @bond:br-n4 @atom:br @atom:n4 - @bond:br-na @atom:br @atom:na - @bond:br-nh @atom:br @atom:nh - @bond:br-no @atom:br @atom:no - @bond:br-o @atom:br @atom:o - @bond:br-oh @atom:br @atom:oh - @bond:br-os @atom:br @atom:os - @bond:br-p2 @atom:br @atom:p2 - @bond:br-p3 @atom:br @atom:p3 - @bond:br-p4 @atom:br @atom:p4 - @bond:br-p5 @atom:br @atom:p5 - @bond:br-s @atom:br @atom:s - @bond:br-s4 @atom:br @atom:s4 - @bond:br-s6 @atom:br @atom:s6 - @bond:br-sh @atom:br @atom:sh - @bond:br-ss @atom:br @atom:ss - @bond:c1-c1 @atom:c1 @atom:c1 - @bond:c1-c2 @atom:c1 @atom:c2 - @bond:c1-c3 @atom:c1 @atom:c3 - @bond:c1-ca @atom:c1 @atom:ca - @bond:c1-ce @atom:c1 @atom:ce - @bond:c1-cg @atom:c1 @atom:cg - @bond:c1-ch @atom:c1 @atom:ch - @bond:c1-cl @atom:c1 @atom:cl - @bond:c1-cx @atom:c1 @atom:cx - @bond:c1-f @atom:c1 @atom:f - @bond:c1-ha @atom:c1 @atom:ha - @bond:c1-hc @atom:c1 @atom:hc - @bond:c1-i @atom:c1 @atom:i - @bond:c1-n1 @atom:c1 @atom:n1 - @bond:c1-n2 @atom:c1 @atom:n2 - @bond:c1-n3 @atom:c1 @atom:n3 - @bond:c1-n4 @atom:c1 @atom:n4 - @bond:c1-n @atom:c1 @atom:n - @bond:c1-na @atom:c1 @atom:na - @bond:c1-ne @atom:c1 @atom:ne - @bond:c1-nf @atom:c1 @atom:nf - @bond:c1-nh @atom:c1 @atom:nh - @bond:c1-no @atom:c1 @atom:no - @bond:c1-o @atom:c1 @atom:o - @bond:c1-oh @atom:c1 @atom:oh - @bond:c1-os @atom:c1 @atom:os - @bond:c1-p2 @atom:c1 @atom:p2 - @bond:c1-p3 @atom:c1 @atom:p3 - @bond:c1-p4 @atom:c1 @atom:p4 - @bond:c1-p5 @atom:c1 @atom:p5 - @bond:c1-s2 @atom:c1 @atom:s2 - @bond:c1-s @atom:c1 @atom:s - @bond:c1-s4 @atom:c1 @atom:s4 - @bond:c1-s6 @atom:c1 @atom:s6 - @bond:c1-sh @atom:c1 @atom:sh - @bond:c1-ss @atom:c1 @atom:ss - @bond:c2-c2 @atom:c2 @atom:c2 - @bond:c2-c3 @atom:c2 @atom:c3 - @bond:c2-ca @atom:c2 @atom:ca - @bond:c2-cc @atom:c2 @atom:cc - @bond:c2-cd @atom:c2 @atom:cd - @bond:c2-ce @atom:c2 @atom:ce - @bond:c2-cf @atom:c2 @atom:cf - @bond:c2-cl @atom:c2 @atom:cl - @bond:c2-cu @atom:c2 @atom:cu - @bond:c2-cx @atom:c2 @atom:cx - @bond:c2-cy @atom:c2 @atom:cy - @bond:c2-f @atom:c2 @atom:f - @bond:c2-h4 @atom:c2 @atom:h4 - @bond:c2-h5 @atom:c2 @atom:h5 - @bond:c2-ha @atom:c2 @atom:ha - @bond:c2-hc @atom:c2 @atom:hc - @bond:c2-hx @atom:c2 @atom:hx - @bond:c2-i @atom:c2 @atom:i - @bond:c2-n1 @atom:c2 @atom:n1 - @bond:c2-n2 @atom:c2 @atom:n2 - @bond:c2-n3 @atom:c2 @atom:n3 - @bond:c2-n @atom:c2 @atom:n - @bond:c2-n4 @atom:c2 @atom:n4 - @bond:c2-na @atom:c2 @atom:na - @bond:c2-nc @atom:c2 @atom:nc - @bond:c2-nd @atom:c2 @atom:nd - @bond:c2-ne @atom:c2 @atom:ne - @bond:c2-nf @atom:c2 @atom:nf - @bond:c2-nh @atom:c2 @atom:nh - @bond:c2-no @atom:c2 @atom:no - @bond:c2-o @atom:c2 @atom:o - @bond:c2-oh @atom:c2 @atom:oh - @bond:c2-os @atom:c2 @atom:os - @bond:c2-p2 @atom:c2 @atom:p2 - @bond:c2-p3 @atom:c2 @atom:p3 - @bond:c2-p4 @atom:c2 @atom:p4 - @bond:c2-p5 @atom:c2 @atom:p5 - @bond:c2-pe @atom:c2 @atom:pe - @bond:c2-pf @atom:c2 @atom:pf - @bond:c2-s2 @atom:c2 @atom:s2 - @bond:c2-s @atom:c2 @atom:s - @bond:c2-s4 @atom:c2 @atom:s4 - @bond:c2-s6 @atom:c2 @atom:s6 - @bond:c2-sh @atom:c2 @atom:sh - @bond:c2-ss @atom:c2 @atom:ss - @bond:c3-c3 @atom:c3 @atom:c3 - @bond:c3-ca @atom:c3 @atom:ca - @bond:c3-cc @atom:c3 @atom:cc - @bond:c3-cd @atom:c3 @atom:cd - @bond:c3-ce @atom:c3 @atom:ce - @bond:c3-cf @atom:c3 @atom:cf - @bond:c3-cl @atom:c3 @atom:cl - @bond:c3-cu @atom:c3 @atom:cu - @bond:c3-cv @atom:c3 @atom:cv - @bond:c3-cx @atom:c3 @atom:cx - @bond:c3-cy @atom:c3 @atom:cy - @bond:c3-f @atom:c3 @atom:f - @bond:c3-h1 @atom:c3 @atom:h1 - @bond:c3-h2 @atom:c3 @atom:h2 - @bond:c3-h3 @atom:c3 @atom:h3 - @bond:c3-hc @atom:c3 @atom:hc - @bond:c3-hx @atom:c3 @atom:hx - @bond:c3-i @atom:c3 @atom:i - @bond:c3-n1 @atom:c3 @atom:n1 - @bond:c3-n2 @atom:c3 @atom:n2 - @bond:c3-n @atom:c3 @atom:n - @bond:c3-n3 @atom:c3 @atom:n3 - @bond:c3-n4 @atom:c3 @atom:n4 - @bond:c3-na @atom:c3 @atom:na - @bond:c3-nc @atom:c3 @atom:nc - @bond:c3-nd @atom:c3 @atom:nd - @bond:c3-nh @atom:c3 @atom:nh - @bond:c3-no @atom:c3 @atom:no - @bond:c3-o @atom:c3 @atom:o - @bond:c3-oh @atom:c3 @atom:oh - @bond:c3-os @atom:c3 @atom:os - @bond:c3-p2 @atom:c3 @atom:p2 - @bond:c3-p3 @atom:c3 @atom:p3 - @bond:c3-p4 @atom:c3 @atom:p4 - @bond:c3-p5 @atom:c3 @atom:p5 - @bond:c3-px @atom:c3 @atom:px - @bond:c3-py @atom:c3 @atom:py - @bond:c3-s @atom:c3 @atom:s - @bond:c3-s4 @atom:c3 @atom:s4 - @bond:c3-s6 @atom:c3 @atom:s6 - @bond:c3-sh @atom:c3 @atom:sh - @bond:c3-ss @atom:c3 @atom:ss - @bond:c3-sx @atom:c3 @atom:sx - @bond:c3-sy @atom:c3 @atom:sy - @bond:ca-ca @atom:ca @atom:ca - @bond:ca-cc @atom:ca @atom:cc - @bond:ca-cd @atom:ca @atom:cd - @bond:ca-ce @atom:ca @atom:ce - @bond:ca-cf @atom:ca @atom:cf - @bond:ca-cg @atom:ca @atom:cg - @bond:ca-ch @atom:ca @atom:ch - @bond:ca-cl @atom:ca @atom:cl - @bond:ca-cp @atom:ca @atom:cp - @bond:ca-cq @atom:ca @atom:cq - @bond:ca-cx @atom:ca @atom:cx - @bond:ca-cy @atom:ca @atom:cy - @bond:ca-f @atom:ca @atom:f - @bond:ca-h4 @atom:ca @atom:h4 - @bond:ca-h5 @atom:ca @atom:h5 - @bond:ca-ha @atom:ca @atom:ha - @bond:ca-i @atom:ca @atom:i - @bond:ca-n1 @atom:ca @atom:n1 - @bond:ca-n2 @atom:ca @atom:n2 - @bond:ca-n @atom:ca @atom:n - @bond:ca-n4 @atom:ca @atom:n4 - @bond:ca-na @atom:ca @atom:na - @bond:ca-nb @atom:ca @atom:nb - @bond:ca-nc @atom:ca @atom:nc - @bond:ca-nd @atom:ca @atom:nd - @bond:ca-ne @atom:ca @atom:ne - @bond:ca-nf @atom:ca @atom:nf - @bond:ca-nh @atom:ca @atom:nh - @bond:ca-no @atom:ca @atom:no - @bond:ca-o @atom:ca @atom:o - @bond:ca-oh @atom:ca @atom:oh - @bond:ca-os @atom:ca @atom:os - @bond:ca-p2 @atom:ca @atom:p2 - @bond:ca-p3 @atom:ca @atom:p3 - @bond:ca-p4 @atom:ca @atom:p4 - @bond:ca-p5 @atom:ca @atom:p5 - @bond:ca-pe @atom:ca @atom:pe - @bond:ca-pf @atom:ca @atom:pf - @bond:ca-px @atom:ca @atom:px - @bond:ca-py @atom:ca @atom:py - @bond:ca-s @atom:ca @atom:s - @bond:ca-s4 @atom:ca @atom:s4 - @bond:ca-s6 @atom:ca @atom:s6 - @bond:ca-sh @atom:ca @atom:sh - @bond:ca-ss @atom:ca @atom:ss - @bond:ca-sx @atom:ca @atom:sx - @bond:ca-sy @atom:ca @atom:sy - @bond:c-c1 @atom:c @atom:c1 - @bond:c-c2 @atom:c @atom:c2 - @bond:c-c @atom:c @atom:c - @bond:c-c3 @atom:c @atom:c3 - @bond:c-ca @atom:c @atom:ca - @bond:c-cc @atom:c @atom:cc - @bond:cc-cc @atom:cc @atom:cc - @bond:cc-cd @atom:cc @atom:cd - @bond:cc-ce @atom:cc @atom:ce - @bond:cc-cf @atom:cc @atom:cf - @bond:cc-cg @atom:cc @atom:cg - @bond:cc-ch @atom:cc @atom:ch - @bond:cc-cl @atom:cc @atom:cl - @bond:cc-cx @atom:cc @atom:cx - @bond:c-cd @atom:c @atom:cd - @bond:c-ce @atom:c @atom:ce - @bond:c-cf @atom:c @atom:cf - @bond:cc-f @atom:cc @atom:f - @bond:c-cg @atom:c @atom:cg - @bond:c-ch @atom:c @atom:ch - @bond:cc-h4 @atom:cc @atom:h4 - @bond:cc-h5 @atom:cc @atom:h5 - @bond:cc-ha @atom:cc @atom:ha - @bond:c-cl @atom:c @atom:cl - @bond:cc-n2 @atom:cc @atom:n2 - @bond:cc-n @atom:cc @atom:n - @bond:cc-n4 @atom:cc @atom:n4 - @bond:cc-na @atom:cc @atom:na - @bond:cc-nc @atom:cc @atom:nc - @bond:cc-nd @atom:cc @atom:nd - @bond:cc-ne @atom:cc @atom:ne - @bond:cc-nf @atom:cc @atom:nf - @bond:cc-nh @atom:cc @atom:nh - @bond:cc-no @atom:cc @atom:no - @bond:cc-oh @atom:cc @atom:oh - @bond:cc-os @atom:cc @atom:os - @bond:cc-pd @atom:cc @atom:pd - @bond:cc-sh @atom:cc @atom:sh - @bond:cc-ss @atom:cc @atom:ss - @bond:cc-sx @atom:cc @atom:sx - @bond:cc-sy @atom:cc @atom:sy - @bond:c-cu @atom:c @atom:cu - @bond:c-cx @atom:c @atom:cx - @bond:c-cy @atom:c @atom:cy - @bond:cd-cd @atom:cd @atom:cd - @bond:cd-ce @atom:cd @atom:ce - @bond:cd-cf @atom:cd @atom:cf - @bond:cd-cg @atom:cd @atom:cg - @bond:cd-ch @atom:cd @atom:ch - @bond:cd-cl @atom:cd @atom:cl - @bond:cd-cx @atom:cd @atom:cx - @bond:cd-cy @atom:cd @atom:cy - @bond:cd-h4 @atom:cd @atom:h4 - @bond:cd-h5 @atom:cd @atom:h5 - @bond:cd-ha @atom:cd @atom:ha - @bond:cd-n2 @atom:cd @atom:n2 - @bond:cd-n @atom:cd @atom:n - @bond:cd-na @atom:cd @atom:na - @bond:cd-nc @atom:cd @atom:nc - @bond:cd-nd @atom:cd @atom:nd - @bond:cd-ne @atom:cd @atom:ne - @bond:cd-nh @atom:cd @atom:nh - @bond:cd-oh @atom:cd @atom:oh - @bond:cd-os @atom:cd @atom:os - @bond:cd-pc @atom:cd @atom:pc - @bond:cd-ss @atom:cd @atom:ss - @bond:cd-sy @atom:cd @atom:sy - @bond:ce-ce @atom:ce @atom:ce - @bond:ce-cf @atom:ce @atom:cf - @bond:ce-cg @atom:ce @atom:cg - @bond:ce-ch @atom:ce @atom:ch - @bond:ce-cl @atom:ce @atom:cl - @bond:ce-cx @atom:ce @atom:cx - @bond:ce-cy @atom:ce @atom:cy - @bond:ce-h4 @atom:ce @atom:h4 - @bond:ce-ha @atom:ce @atom:ha - @bond:ce-n1 @atom:ce @atom:n1 - @bond:ce-n2 @atom:ce @atom:n2 - @bond:ce-n @atom:ce @atom:n - @bond:ce-na @atom:ce @atom:na - @bond:ce-ne @atom:ce @atom:ne - @bond:ce-nf @atom:ce @atom:nf - @bond:ce-nh @atom:ce @atom:nh - @bond:ce-oh @atom:ce @atom:oh - @bond:ce-os @atom:ce @atom:os - @bond:ce-p2 @atom:ce @atom:p2 - @bond:ce-pe @atom:ce @atom:pe - @bond:ce-px @atom:ce @atom:px - @bond:ce-py @atom:ce @atom:py - @bond:ce-s @atom:ce @atom:s - @bond:ce-ss @atom:ce @atom:ss - @bond:ce-sx @atom:ce @atom:sx - @bond:ce-sy @atom:ce @atom:sy - @bond:c-f @atom:c @atom:f - @bond:cf-cf @atom:cf @atom:cf - @bond:cf-cg @atom:cf @atom:cg - @bond:cf-ch @atom:cf @atom:ch - @bond:cf-h4 @atom:cf @atom:h4 - @bond:cf-ha @atom:cf @atom:ha - @bond:cf-n1 @atom:cf @atom:n1 - @bond:cf-n2 @atom:cf @atom:n2 - @bond:cf-n @atom:cf @atom:n - @bond:cf-ne @atom:cf @atom:ne - @bond:cf-nf @atom:cf @atom:nf - @bond:cf-nh @atom:cf @atom:nh - @bond:cf-oh @atom:cf @atom:oh - @bond:cf-os @atom:cf @atom:os - @bond:cf-p2 @atom:cf @atom:p2 - @bond:cf-pf @atom:cf @atom:pf - @bond:cf-px @atom:cf @atom:px - @bond:cf-py @atom:cf @atom:py - @bond:cf-s @atom:cf @atom:s - @bond:cf-sx @atom:cf @atom:sx - @bond:cf-sy @atom:cf @atom:sy - @bond:cg-cg @atom:cg @atom:cg - @bond:cg-ch @atom:cg @atom:ch - @bond:cg-n1 @atom:cg @atom:n1 - @bond:cg-ne @atom:cg @atom:ne - @bond:cg-pe @atom:cg @atom:pe - @bond:c-h4 @atom:c @atom:h4 - @bond:c-h5 @atom:c @atom:h5 - @bond:c-ha @atom:c @atom:ha - @bond:ch-ch @atom:ch @atom:ch - @bond:ch-n1 @atom:ch @atom:n1 - @bond:ch-nf @atom:ch @atom:nf - @bond:ch-pf @atom:ch @atom:pf - @bond:c-i @atom:c @atom:i - @bond:cl-cl @atom:cl @atom:cl - @bond:cl-cx @atom:cl @atom:cx - @bond:cl-cy @atom:cl @atom:cy - @bond:cl-f @atom:cl @atom:f - @bond:cl-i @atom:cl @atom:i - @bond:cl-n1 @atom:cl @atom:n1 - @bond:cl-n2 @atom:cl @atom:n2 - @bond:cl-n3 @atom:cl @atom:n3 - @bond:cl-n @atom:cl @atom:n - @bond:cl-n4 @atom:cl @atom:n4 - @bond:cl-na @atom:cl @atom:na - @bond:cl-nh @atom:cl @atom:nh - @bond:cl-no @atom:cl @atom:no - @bond:cl-o @atom:cl @atom:o - @bond:cl-oh @atom:cl @atom:oh - @bond:cl-os @atom:cl @atom:os - @bond:cl-p2 @atom:cl @atom:p2 - @bond:cl-p3 @atom:cl @atom:p3 - @bond:cl-p4 @atom:cl @atom:p4 - @bond:cl-p5 @atom:cl @atom:p5 - @bond:cl-pb @atom:cl @atom:pb - @bond:cl-s @atom:cl @atom:s - @bond:cl-s2 @atom:cl @atom:s2 - @bond:cl-s4 @atom:cl @atom:s4 - @bond:cl-s6 @atom:cl @atom:s6 - @bond:cl-sh @atom:cl @atom:sh - @bond:cl-ss @atom:cl @atom:ss - @bond:cl-sx @atom:cl @atom:sx - @bond:cl-sy @atom:cl @atom:sy - @bond:c-n2 @atom:c @atom:n2 - @bond:c-n4 @atom:c @atom:n4 - @bond:c-n @atom:c @atom:n - @bond:c-nc @atom:c @atom:nc - @bond:c-nd @atom:c @atom:nd - @bond:c-ne @atom:c @atom:ne - @bond:c-nf @atom:c @atom:nf - @bond:c-no @atom:c @atom:no - @bond:c-o @atom:c @atom:o - @bond:c-oh @atom:c @atom:oh - @bond:c-os @atom:c @atom:os - @bond:c-p2 @atom:c @atom:p2 - @bond:c-p3 @atom:c @atom:p3 - @bond:c-p4 @atom:c @atom:p4 - @bond:c-p5 @atom:c @atom:p5 - @bond:cp-cp @atom:cp @atom:cp - @bond:cp-cq @atom:cp @atom:cq - @bond:c-pe @atom:c @atom:pe - @bond:c-pf @atom:c @atom:pf - @bond:cp-na @atom:cp @atom:na - @bond:cp-nb @atom:cp @atom:nb - @bond:c-px @atom:c @atom:px - @bond:c-py @atom:c @atom:py - @bond:cq-cq @atom:cq @atom:cq - @bond:c-s @atom:c @atom:s - @bond:c-s4 @atom:c @atom:s4 - @bond:c-s6 @atom:c @atom:s6 - @bond:c-sh @atom:c @atom:sh - @bond:c-ss @atom:c @atom:ss - @bond:c-sx @atom:c @atom:sx - @bond:c-sy @atom:c @atom:sy - @bond:cu-cu @atom:cu @atom:cu - @bond:cu-cx @atom:cu @atom:cx - @bond:cu-ha @atom:cu @atom:ha - @bond:cv-cv @atom:cv @atom:cv - @bond:cv-cy @atom:cv @atom:cy - @bond:cv-ha @atom:cv @atom:ha - @bond:cx-cv @atom:cx @atom:cv - @bond:cx-cx @atom:cx @atom:cx - @bond:cx-cy @atom:cx @atom:cy - @bond:cx-f @atom:cx @atom:f - @bond:cx-h1 @atom:cx @atom:h1 - @bond:cx-h2 @atom:cx @atom:h2 - @bond:cx-hc @atom:cx @atom:hc - @bond:cx-hx @atom:cx @atom:hx - @bond:cx-n2 @atom:cx @atom:n2 - @bond:cx-n3 @atom:cx @atom:n3 - @bond:cx-n @atom:cx @atom:n - @bond:cx-na @atom:cx @atom:na - @bond:cx-nh @atom:cx @atom:nh - @bond:cx-oh @atom:cx @atom:oh - @bond:cx-os @atom:cx @atom:os - @bond:cx-p3 @atom:cx @atom:p3 - @bond:cx-s4 @atom:cx @atom:s4 - @bond:cx-s6 @atom:cx @atom:s6 - @bond:cx-ss @atom:cx @atom:ss - @bond:cy-cy @atom:cy @atom:cy - @bond:cy-f @atom:cy @atom:f - @bond:cy-h1 @atom:cy @atom:h1 - @bond:cy-h2 @atom:cy @atom:h2 - @bond:cy-hc @atom:cy @atom:hc - @bond:cy-n @atom:cy @atom:n - @bond:cy-n3 @atom:cy @atom:n3 - @bond:cy-oh @atom:cy @atom:oh - @bond:cy-os @atom:cy @atom:os - @bond:cy-s6 @atom:cy @atom:s6 - @bond:cy-ss @atom:cy @atom:ss - @bond:cz-nh @atom:cz @atom:nh - @bond:f-n1 @atom:f @atom:n1 - @bond:f-n2 @atom:f @atom:n2 - @bond:f-n3 @atom:f @atom:n3 - @bond:f-n @atom:f @atom:n - @bond:f-n4 @atom:f @atom:n4 - @bond:f-na @atom:f @atom:na - @bond:f-nh @atom:f @atom:nh - @bond:f-no @atom:f @atom:no - @bond:f-o @atom:f @atom:o - @bond:f-oh @atom:f @atom:oh - @bond:f-os @atom:f @atom:os - @bond:f-p2 @atom:f @atom:p2 - @bond:f-p3 @atom:f @atom:p3 - @bond:f-p4 @atom:f @atom:p4 - @bond:f-p5 @atom:f @atom:p5 - @bond:f-s2 @atom:f @atom:s2 - @bond:f-s @atom:f @atom:s - @bond:f-s4 @atom:f @atom:s4 - @bond:f-s6 @atom:f @atom:s6 - @bond:f-sh @atom:f @atom:sh - @bond:f-ss @atom:f @atom:ss - @bond:hn-n1 @atom:hn @atom:n1 - @bond:hn-n2 @atom:hn @atom:n2 - @bond:hn-n3 @atom:hn @atom:n3 - @bond:hn-n @atom:hn @atom:n - @bond:hn-n4 @atom:hn @atom:n4 - @bond:hn-na @atom:hn @atom:na - @bond:hn-nh @atom:hn @atom:nh - @bond:hn-no @atom:hn @atom:no - @bond:ho-o @atom:ho @atom:o - @bond:ho-oh @atom:ho @atom:oh - @bond:hp-p2 @atom:hp @atom:p2 - @bond:hp-p3 @atom:hp @atom:p3 - @bond:hp-p4 @atom:hp @atom:p4 - @bond:hp-p5 @atom:hp @atom:p5 - @bond:hs-s @atom:hs @atom:s - @bond:hs-s4 @atom:hs @atom:s4 - @bond:hs-s6 @atom:hs @atom:s6 - @bond:hs-sh @atom:hs @atom:sh - @bond:i-i @atom:i @atom:i - @bond:i-n1 @atom:i @atom:n1 - @bond:i-n2 @atom:i @atom:n2 - @bond:i-n @atom:i @atom:n - @bond:i-n3 @atom:i @atom:n3 - @bond:i-n4 @atom:i @atom:n4 - @bond:i-na @atom:i @atom:na - @bond:i-nh @atom:i @atom:nh - @bond:i-no @atom:i @atom:no - @bond:i-o @atom:i @atom:o - @bond:i-oh @atom:i @atom:oh - @bond:i-os @atom:i @atom:os - @bond:i-p2 @atom:i @atom:p2 - @bond:i-p3 @atom:i @atom:p3 - @bond:i-p4 @atom:i @atom:p4 - @bond:i-p5 @atom:i @atom:p5 - @bond:i-s @atom:i @atom:s - @bond:i-s4 @atom:i @atom:s4 - @bond:i-s6 @atom:i @atom:s6 - @bond:i-sh @atom:i @atom:sh - @bond:i-ss @atom:i @atom:ss - @bond:n1-n1 @atom:n1 @atom:n1 - @bond:n1-n2 @atom:n1 @atom:n2 - @bond:n1-n3 @atom:n1 @atom:n3 - @bond:n1-n4 @atom:n1 @atom:n4 - @bond:n1-na @atom:n1 @atom:na - @bond:n1-nc @atom:n1 @atom:nc - @bond:n1-nd @atom:n1 @atom:nd - @bond:n1-ne @atom:n1 @atom:ne - @bond:n1-nf @atom:n1 @atom:nf - @bond:n1-nh @atom:n1 @atom:nh - @bond:n1-no @atom:n1 @atom:no - @bond:n1-o @atom:n1 @atom:o - @bond:n1-oh @atom:n1 @atom:oh - @bond:n1-os @atom:n1 @atom:os - @bond:n1-p2 @atom:n1 @atom:p2 - @bond:n1-p3 @atom:n1 @atom:p3 - @bond:n1-p4 @atom:n1 @atom:p4 - @bond:n1-p5 @atom:n1 @atom:p5 - @bond:n1-s2 @atom:n1 @atom:s2 - @bond:n1-s @atom:n1 @atom:s - @bond:n1-s4 @atom:n1 @atom:s4 - @bond:n1-s6 @atom:n1 @atom:s6 - @bond:n1-sh @atom:n1 @atom:sh - @bond:n1-ss @atom:n1 @atom:ss - @bond:n2-n2 @atom:n2 @atom:n2 - @bond:n2-n3 @atom:n2 @atom:n3 - @bond:n2-n4 @atom:n2 @atom:n4 - @bond:n2-na @atom:n2 @atom:na - @bond:n2-nc @atom:n2 @atom:nc - @bond:n2-nd @atom:n2 @atom:nd - @bond:n2-ne @atom:n2 @atom:ne - @bond:n2-nf @atom:n2 @atom:nf - @bond:n2-nh @atom:n2 @atom:nh - @bond:n2-no @atom:n2 @atom:no - @bond:n2-o @atom:n2 @atom:o - @bond:n2-oh @atom:n2 @atom:oh - @bond:n2-os @atom:n2 @atom:os - @bond:n2-p2 @atom:n2 @atom:p2 - @bond:n2-p3 @atom:n2 @atom:p3 - @bond:n2-p4 @atom:n2 @atom:p4 - @bond:n2-p5 @atom:n2 @atom:p5 - @bond:n2-pe @atom:n2 @atom:pe - @bond:n2-pf @atom:n2 @atom:pf - @bond:n2-s2 @atom:n2 @atom:s2 - @bond:n2-s4 @atom:n2 @atom:s4 - @bond:n2-s @atom:n2 @atom:s - @bond:n2-s6 @atom:n2 @atom:s6 - @bond:n2-sh @atom:n2 @atom:sh - @bond:n2-ss @atom:n2 @atom:ss - @bond:n3-n3 @atom:n3 @atom:n3 - @bond:n3-n4 @atom:n3 @atom:n4 - @bond:n3-na @atom:n3 @atom:na - @bond:n3-nh @atom:n3 @atom:nh - @bond:n3-no @atom:n3 @atom:no - @bond:n3-o @atom:n3 @atom:o - @bond:n3-oh @atom:n3 @atom:oh - @bond:n3-os @atom:n3 @atom:os - @bond:n3-p2 @atom:n3 @atom:p2 - @bond:n3-p3 @atom:n3 @atom:p3 - @bond:n3-p4 @atom:n3 @atom:p4 - @bond:n3-p5 @atom:n3 @atom:p5 - @bond:n3-py @atom:n3 @atom:py - @bond:n3-s @atom:n3 @atom:s - @bond:n3-s4 @atom:n3 @atom:s4 - @bond:n3-s6 @atom:n3 @atom:s6 - @bond:n3-sh @atom:n3 @atom:sh - @bond:n3-ss @atom:n3 @atom:ss - @bond:n3-sy @atom:n3 @atom:sy - @bond:n4-n4 @atom:n4 @atom:n4 - @bond:n4-na @atom:n4 @atom:na - @bond:n4-nh @atom:n4 @atom:nh - @bond:n4-no @atom:n4 @atom:no - @bond:n4-o @atom:n4 @atom:o - @bond:n4-oh @atom:n4 @atom:oh - @bond:n4-os @atom:n4 @atom:os - @bond:n4-p2 @atom:n4 @atom:p2 - @bond:n4-p3 @atom:n4 @atom:p3 - @bond:n4-p4 @atom:n4 @atom:p4 - @bond:n4-p5 @atom:n4 @atom:p5 - @bond:n4-py @atom:n4 @atom:py - @bond:n4-s @atom:n4 @atom:s - @bond:n4-s4 @atom:n4 @atom:s4 - @bond:n4-s6 @atom:n4 @atom:s6 - @bond:n4-sh @atom:n4 @atom:sh - @bond:n4-ss @atom:n4 @atom:ss - @bond:na-na @atom:na @atom:na - @bond:na-nb @atom:na @atom:nb - @bond:na-nc @atom:na @atom:nc - @bond:na-nd @atom:na @atom:nd - @bond:na-nh @atom:na @atom:nh - @bond:na-no @atom:na @atom:no - @bond:na-o @atom:na @atom:o - @bond:na-oh @atom:na @atom:oh - @bond:na-os @atom:na @atom:os - @bond:na-p2 @atom:na @atom:p2 - @bond:na-p3 @atom:na @atom:p3 - @bond:na-p4 @atom:na @atom:p4 - @bond:na-p5 @atom:na @atom:p5 - @bond:na-pc @atom:na @atom:pc - @bond:na-pd @atom:na @atom:pd - @bond:na-py @atom:na @atom:py - @bond:na-s @atom:na @atom:s - @bond:na-s4 @atom:na @atom:s4 - @bond:na-s6 @atom:na @atom:s6 - @bond:na-sh @atom:na @atom:sh - @bond:na-ss @atom:na @atom:ss - @bond:na-sy @atom:na @atom:sy - @bond:nb-nb @atom:nb @atom:nb - @bond:nb-pb @atom:nb @atom:pb - @bond:nc-nc @atom:nc @atom:nc - @bond:nc-nd @atom:nc @atom:nd - @bond:nc-os @atom:nc @atom:os - @bond:nc-ss @atom:nc @atom:ss - @bond:nc-sy @atom:nc @atom:sy - @bond:nd-nd @atom:nd @atom:nd - @bond:nd-os @atom:nd @atom:os - @bond:nd-ss @atom:nd @atom:ss - @bond:nd-sy @atom:nd @atom:sy - @bond:ne-ne @atom:ne @atom:ne - @bond:ne-nf @atom:ne @atom:nf - @bond:ne-o @atom:ne @atom:o - @bond:ne-p2 @atom:ne @atom:p2 - @bond:ne-pe @atom:ne @atom:pe - @bond:ne-px @atom:ne @atom:px - @bond:ne-py @atom:ne @atom:py - @bond:ne-s @atom:ne @atom:s - @bond:ne-sx @atom:ne @atom:sx - @bond:ne-sy @atom:ne @atom:sy - @bond:nf-nf @atom:nf @atom:nf - @bond:nf-o @atom:nf @atom:o - @bond:nf-p2 @atom:nf @atom:p2 - @bond:nf-pf @atom:nf @atom:pf - @bond:nf-px @atom:nf @atom:px - @bond:nf-py @atom:nf @atom:py - @bond:nf-s @atom:nf @atom:s - @bond:nf-sx @atom:nf @atom:sx - @bond:nf-sy @atom:nf @atom:sy - @bond:nh-nh @atom:nh @atom:nh - @bond:nh-no @atom:nh @atom:no - @bond:nh-o @atom:nh @atom:o - @bond:nh-oh @atom:nh @atom:oh - @bond:nh-os @atom:nh @atom:os - @bond:nh-p2 @atom:nh @atom:p2 - @bond:nh-p3 @atom:nh @atom:p3 - @bond:nh-p4 @atom:nh @atom:p4 - @bond:nh-p5 @atom:nh @atom:p5 - @bond:nh-s @atom:nh @atom:s - @bond:nh-s4 @atom:nh @atom:s4 - @bond:nh-s6 @atom:nh @atom:s6 - @bond:nh-sh @atom:nh @atom:sh - @bond:nh-ss @atom:nh @atom:ss - @bond:nh-sy @atom:nh @atom:sy - @bond:n-n1 @atom:n @atom:n1 - @bond:n-n2 @atom:n @atom:n2 - @bond:n-n3 @atom:n @atom:n3 - @bond:n-n4 @atom:n @atom:n4 - @bond:n-n @atom:n @atom:n - @bond:n-na @atom:n @atom:na - @bond:n-nc @atom:n @atom:nc - @bond:n-nd @atom:n @atom:nd - @bond:n-nh @atom:n @atom:nh - @bond:n-no @atom:n @atom:no - @bond:n-o @atom:n @atom:o - @bond:n-oh @atom:n @atom:oh - @bond:no-no @atom:no @atom:no - @bond:no-o @atom:no @atom:o - @bond:no-oh @atom:no @atom:oh - @bond:no-os @atom:no @atom:os - @bond:no-p2 @atom:no @atom:p2 - @bond:no-p3 @atom:no @atom:p3 - @bond:no-p4 @atom:no @atom:p4 - @bond:no-p5 @atom:no @atom:p5 - @bond:no-s @atom:no @atom:s - @bond:n-os @atom:n @atom:os - @bond:no-s4 @atom:no @atom:s4 - @bond:no-s6 @atom:no @atom:s6 - @bond:no-sh @atom:no @atom:sh - @bond:no-ss @atom:no @atom:ss - @bond:n-p2 @atom:n @atom:p2 - @bond:n-p3 @atom:n @atom:p3 - @bond:n-p4 @atom:n @atom:p4 - @bond:n-p5 @atom:n @atom:p5 - @bond:n-pc @atom:n @atom:pc - @bond:n-pd @atom:n @atom:pd - @bond:n-s @atom:n @atom:s - @bond:n-s4 @atom:n @atom:s4 - @bond:n-s6 @atom:n @atom:s6 - @bond:n-sh @atom:n @atom:sh - @bond:n-ss @atom:n @atom:ss - @bond:n-sy @atom:n @atom:sy - @bond:oh-oh @atom:oh @atom:oh - @bond:oh-os @atom:oh @atom:os - @bond:oh-p2 @atom:oh @atom:p2 - @bond:oh-p3 @atom:oh @atom:p3 - @bond:oh-p4 @atom:oh @atom:p4 - @bond:oh-p5 @atom:oh @atom:p5 - @bond:oh-py @atom:oh @atom:py - @bond:oh-s @atom:oh @atom:s - @bond:oh-s4 @atom:oh @atom:s4 - @bond:oh-s6 @atom:oh @atom:s6 - @bond:oh-sh @atom:oh @atom:sh - @bond:oh-ss @atom:oh @atom:ss - @bond:oh-sy @atom:oh @atom:sy - @bond:o-o @atom:o @atom:o - @bond:o-oh @atom:o @atom:oh - @bond:o-os @atom:o @atom:os - @bond:o-p2 @atom:o @atom:p2 - @bond:o-p3 @atom:o @atom:p3 - @bond:o-p4 @atom:o @atom:p4 - @bond:o-p5 @atom:o @atom:p5 - @bond:o-pe @atom:o @atom:pe - @bond:o-pf @atom:o @atom:pf - @bond:o-px @atom:o @atom:px - @bond:o-py @atom:o @atom:py - @bond:o-s @atom:o @atom:s - @bond:o-s2 @atom:o @atom:s2 - @bond:o-s4 @atom:o @atom:s4 - @bond:o-s6 @atom:o @atom:s6 - @bond:o-sh @atom:o @atom:sh - @bond:os-os @atom:os @atom:os - @bond:os-p2 @atom:os @atom:p2 - @bond:os-p3 @atom:os @atom:p3 - @bond:os-p4 @atom:os @atom:p4 - @bond:os-p5 @atom:os @atom:p5 - @bond:os-py @atom:os @atom:py - @bond:os-s @atom:os @atom:s - @bond:o-ss @atom:o @atom:ss - @bond:os-s4 @atom:os @atom:s4 - @bond:os-s6 @atom:os @atom:s6 - @bond:os-sh @atom:os @atom:sh - @bond:os-ss @atom:os @atom:ss - @bond:os-sy @atom:os @atom:sy - @bond:o-sx @atom:o @atom:sx - @bond:o-sy @atom:o @atom:sy - @bond:p2-p2 @atom:p2 @atom:p2 - @bond:p2-p3 @atom:p2 @atom:p3 - @bond:p2-p4 @atom:p2 @atom:p4 - @bond:p2-p5 @atom:p2 @atom:p5 - @bond:p2-pe @atom:p2 @atom:pe - @bond:p2-pf @atom:p2 @atom:pf - @bond:p2-s @atom:p2 @atom:s - @bond:p2-s4 @atom:p2 @atom:s4 - @bond:p2-s6 @atom:p2 @atom:s6 - @bond:p2-sh @atom:p2 @atom:sh - @bond:p2-ss @atom:p2 @atom:ss - @bond:p3-p3 @atom:p3 @atom:p3 - @bond:p3-p4 @atom:p3 @atom:p4 - @bond:p3-p5 @atom:p3 @atom:p5 - @bond:p3-s @atom:p3 @atom:s - @bond:p3-s4 @atom:p3 @atom:s4 - @bond:p3-s6 @atom:p3 @atom:s6 - @bond:p3-sh @atom:p3 @atom:sh - @bond:p3-ss @atom:p3 @atom:ss - @bond:p4-p4 @atom:p4 @atom:p4 - @bond:p4-p5 @atom:p4 @atom:p5 - @bond:p4-s @atom:p4 @atom:s - @bond:p4-s4 @atom:p4 @atom:s4 - @bond:p4-s6 @atom:p4 @atom:s6 - @bond:p4-sh @atom:p4 @atom:sh - @bond:p4-ss @atom:p4 @atom:ss - @bond:p5-p5 @atom:p5 @atom:p5 - @bond:p5-s @atom:p5 @atom:s - @bond:p5-s4 @atom:p5 @atom:s4 - @bond:p5-s6 @atom:p5 @atom:s6 - @bond:p5-sh @atom:p5 @atom:sh - @bond:p5-ss @atom:p5 @atom:ss - @bond:pe-pe @atom:pe @atom:pe - @bond:pe-pf @atom:pe @atom:pf - @bond:pe-px @atom:pe @atom:px - @bond:pe-py @atom:pe @atom:py - @bond:pe-s @atom:pe @atom:s - @bond:pe-sx @atom:pe @atom:sx - @bond:pe-sy @atom:pe @atom:sy - @bond:pf-pf @atom:pf @atom:pf - @bond:pf-px @atom:pf @atom:px - @bond:pf-py @atom:pf @atom:py - @bond:pf-s @atom:pf @atom:s - @bond:pf-sx @atom:pf @atom:sx - @bond:pf-sy @atom:pf @atom:sy - @bond:px-py @atom:px @atom:py - @bond:px-sx @atom:px @atom:sx - @bond:px-sy @atom:px @atom:sy - @bond:py-py @atom:py @atom:py - @bond:py-sx @atom:py @atom:sx - @bond:py-sy @atom:py @atom:sy - @bond:s4-s4 @atom:s4 @atom:s4 - @bond:s4-s6 @atom:s4 @atom:s6 - @bond:s4-sh @atom:s4 @atom:sh - @bond:s4-ss @atom:s4 @atom:ss - @bond:s6-s6 @atom:s6 @atom:s6 - @bond:s6-sh @atom:s6 @atom:sh - @bond:s6-ss @atom:s6 @atom:ss - @bond:sh-sh @atom:sh @atom:sh - @bond:sh-ss @atom:sh @atom:ss - @bond:s-s @atom:s @atom:s - @bond:s-s2 @atom:s @atom:s2 - @bond:s-s4 @atom:s @atom:s4 - @bond:s-s6 @atom:s @atom:s6 - @bond:s-sh @atom:s @atom:sh - @bond:s-ss @atom:s @atom:ss - @bond:ss-ss @atom:ss @atom:ss - @bond:sx-sx @atom:sx @atom:sx - @bond:sx-sy @atom:sx @atom:sy - @bond:sy-sy @atom:sy @atom:sy - @bond:br-cd @atom:br @atom:cd - @bond:c1-cf @atom:c1 @atom:cf - @bond:cd-f @atom:cd @atom:f - @bond:cd-n4 @atom:cd @atom:n4 - @bond:cd-nf @atom:cd @atom:nf - @bond:cd-no @atom:cd @atom:no - @bond:cd-sh @atom:cd @atom:sh - @bond:cd-sx @atom:cd @atom:sx - @bond:cc-cy @atom:cc @atom:cy - @bond:cf-cl @atom:cf @atom:cl - @bond:cf-cx @atom:cf @atom:cx - @bond:cf-cy @atom:cf @atom:cy - @bond:cf-na @atom:cf @atom:na - @bond:cf-ss @atom:cf @atom:ss - @bond:cq-na @atom:cq @atom:na - @bond:cq-nb @atom:cq @atom:nb - } # (end of Bonds By Type) - - write_once("In Settings") { - angle_coeff @angle:hw-ow-hw harmonic 100.00 104.52 # AMBER 1 TIP3P_water - angle_coeff @angle:hw-hw-ow harmonic 0.00 127.74 # AMBER 1 (found_in_crystallographic_water_with_3_bonds) - angle_coeff @angle:br-c1-br harmonic 57.76 180.00 # Guess 0 - angle_coeff @angle:br-c1-c1 harmonic 54.93 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-c1 harmonic 64.41 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-c2 harmonic 60.84 180.00 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-c3 harmonic 56.28 178.46 # SOURCE4 188 0.6631 - angle_coeff @angle:c1-c1-ca harmonic 56.92 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-cl harmonic 51.40 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-f harmonic 61.02 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-ha harmonic 44.84 178.38 # SOURCE3 41 2.0683 - angle_coeff @angle:c1-c1-hc harmonic 44.73 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-i harmonic 49.80 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-n1 harmonic 67.17 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-n2 harmonic 65.17 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-n3 harmonic 59.77 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-n4 harmonic 59.09 179.56 # SOURCE3 3 0.3096 - angle_coeff @angle:c1-c1-n harmonic 62.13 177.18 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-na harmonic 61.23 176.75 # SOURCE3 8 2.9328 - angle_coeff @angle:c1-c1-nh harmonic 61.44 179.27 # SOURCE3 3 0.2357 - angle_coeff @angle:c1-c1-no harmonic 59.38 180.00 # SOURCE3 3 0.0000 - angle_coeff @angle:c1-c1-o harmonic 66.79 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-oh harmonic 62.70 176.65 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-os harmonic 62.77 176.42 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-p2 harmonic 65.19 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-p3 harmonic 66.41 169.63 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-p4 harmonic 64.47 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-p5 harmonic 66.52 176.17 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s4 harmonic 54.12 167.47 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s6 harmonic 53.74 174.38 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s harmonic 55.65 179.97 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-sh harmonic 54.14 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-ss harmonic 55.22 173.22 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c1-c2 harmonic 58.20 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c1-ce harmonic 58.18 179.01 # SOURCE4 6 0.4656 - angle_coeff @angle:c2-c1-n1 harmonic 63.14 180.00 # HF/6-31G* 1 - angle_coeff @angle:c2-c1-o harmonic 63.07 179.50 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-c1-s2 harmonic 56.73 172.98 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c1-c3 harmonic 51.75 180.00 # Guess 0 - angle_coeff @angle:c3-c1-cg harmonic 55.79 178.52 # SOURCE4 39 0.5063 - angle_coeff @angle:c3-c1-n1 harmonic 58.10 178.50 # SOURCE4 77 0.5443 - angle_coeff @angle:ca-c1-ca harmonic 52.83 180.00 # Guess 0 - angle_coeff @angle:c-c1-c1 harmonic 56.33 180.00 # SOURCE3 1 - angle_coeff @angle:cg-c1-ha harmonic 43.98 177.41 # SOURCE3 22 2.4947 - angle_coeff @angle:ch-c1-ha harmonic 43.98 177.41 # SOURCE3 22 same_as_cg-c1-ha - angle_coeff @angle:cl-c1-cl harmonic 46.64 180.00 # Guess 0 - angle_coeff @angle:f-c1-f harmonic 58.19 180.00 # Guess 0 - angle_coeff @angle:i-c1-i harmonic 53.41 180.00 # Guess 0 - angle_coeff @angle:n1-c1-n1 harmonic 93.20 102.01 # SOURCE3 1 - angle_coeff @angle:n1-c1-n3 harmonic 63.71 169.70 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-c1-nh harmonic 64.02 177.43 # SOURCE4 7 0.7877 - angle_coeff @angle:n1-c1-os harmonic 64.72 178.59 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c1-p3 harmonic 67.69 171.20 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-c1-ss harmonic 55.82 178.68 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c1-n2 harmonic 65.99 180.00 # Guess 0 - angle_coeff @angle:n2-c1-o harmonic 69.15 171.79 # SOURCE3 2 0.3594 - angle_coeff @angle:n2-c1-s harmonic 57.48 176.01 # SOURCE4 9 0.1123 - angle_coeff @angle:n3-c1-n3 harmonic 57.36 180.00 # Guess 0 - angle_coeff @angle:n4-c1-n4 harmonic 56.35 180.00 # Guess 0 - angle_coeff @angle:na-c1-na harmonic 58.62 180.00 # Guess 0 - angle_coeff @angle:ne-c1-o harmonic 69.39 172.33 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-c1-s harmonic 57.59 175.81 # SOURCE4 8 0.2356 - angle_coeff @angle:nf-c1-o harmonic 69.39 172.33 # SOURCE3 1 same_as_ne-c1-o - angle_coeff @angle:nh-c1-nh harmonic 59.55 180.00 # Guess 0 - angle_coeff @angle:n-c1-n harmonic 60.03 180.00 # Guess 0 - angle_coeff @angle:no-c1-no harmonic 56.83 180.00 # Guess 0 - angle_coeff @angle:oh-c1-oh harmonic 60.91 180.00 # Guess 0 - angle_coeff @angle:o-c1-o harmonic 69.27 180.00 # Guess 0 - angle_coeff @angle:os-c1-os harmonic 60.96 180.00 # Guess 0 - angle_coeff @angle:p2-c1-p2 harmonic 80.59 180.00 # Guess 0 - angle_coeff @angle:p3-c1-p3 harmonic 79.69 180.00 # Guess 0 - angle_coeff @angle:p4-c1-p4 harmonic 79.69 180.00 # Guess 0 - angle_coeff @angle:p5-c1-p5 harmonic 81.37 180.00 # Guess 0 - angle_coeff @angle:s2-c1-s2 harmonic 55.83 180.00 # Guess 0 - angle_coeff @angle:s4-c1-s4 harmonic 51.00 180.00 # Guess 0 - angle_coeff @angle:s6-c1-s6 harmonic 51.72 180.00 # Guess 0 - angle_coeff @angle:sh-c1-sh harmonic 53.01 180.00 # Guess 0 - angle_coeff @angle:s-c1-s harmonic 54.63 180.00 # Guess 0 - angle_coeff @angle:ss-c1-ss harmonic 53.04 180.00 # Guess 0 - angle_coeff @angle:br-c2-br harmonic 68.56 115.06 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c2-c2 harmonic 63.97 118.96 # SOURCE4 6 0.4902 - angle_coeff @angle:br-c2-c3 harmonic 63.71 115.33 # SOURCE4 6 0.5872 - angle_coeff @angle:br-c2-ce harmonic 63.21 121.59 # SOURCE4 7 0.7078 - angle_coeff @angle:br-c2-h4 harmonic 43.04 113.94 # SOURCE4 6 0.4017 - angle_coeff @angle:br-c2-ha harmonic 43.18 113.28 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c2-c1 harmonic 72.26 116.77 # SOURCE3 1 - angle_coeff @angle:c1-c2-c2 harmonic 70.34 121.62 # SOURCE3 1 - angle_coeff @angle:c1-c2-c3 harmonic 64.22 124.92 # SOURCE4 17 0.7576 - angle_coeff @angle:c1-c2-f harmonic 67.99 124.90 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-c2-ha harmonic 50.43 121.37 # SOURCE3 8 0.0055 - angle_coeff @angle:c2-c2-c2 harmonic 69.84 121.81 # SOURCE3 10 0.3843 - angle_coeff @angle:c2-c2-c3 harmonic 64.33 123.42 # SOURCE3 41 2.6057 - angle_coeff @angle:c2-c2-ca harmonic 66.88 117.00 # SOURCE3 1 - angle_coeff @angle:c2-c2-cc harmonic 70.22 117.21 # SOURCE3 2 0.3418 - angle_coeff @angle:c2-c2-cd harmonic 70.22 117.21 # SOURCE3 2 same_as_c2-c2-cc - angle_coeff @angle:c2-c2-cl harmonic 58.43 122.85 # SOURCE4 23 0.6711 - angle_coeff @angle:c2-c2-cx harmonic 64.50 125.40 # SOURCE4 12 1.8494 - angle_coeff @angle:c2-c2-cy harmonic 70.42 103.30 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-c2-f harmonic 68.11 122.92 # SOURCE4 12 0.5301 - angle_coeff @angle:c2-c2-h4 harmonic 49.75 122.54 # SOURCE4 69 1.1900 - angle_coeff @angle:c2-c2-ha harmonic 50.04 120.94 # SOURCE3 254 1.3150 - angle_coeff @angle:c2-c2-hc harmonic 50.30 119.70 # SOURCE3 1 - angle_coeff @angle:c2-c2-hx harmonic 48.98 126.45 # SOURCE3 3 0.0219 - angle_coeff @angle:c2-c2-i harmonic 56.28 121.03 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c2-n1 harmonic 71.69 122.98 # HF/6-31G* 1 - angle_coeff @angle:c2-c2-n2 harmonic 71.29 126.01 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c2-n3 harmonic 70.33 124.55 # SOURCE3 1 - angle_coeff @angle:c2-c2-n4 harmonic 67.18 121.52 # SOURCE3 5 1.2656 - angle_coeff @angle:c2-c2-n harmonic 68.86 123.20 # SOURCE4 15 1.8657 - angle_coeff @angle:c2-c2-na harmonic 69.83 121.38 # SOURCE3 26 6.9463 - angle_coeff @angle:c2-c2-nh harmonic 69.80 124.99 # SOURCE3 7 0.9929 - angle_coeff @angle:c2-c2-no harmonic 67.52 124.09 # SOURCE4 6 1.2772 - angle_coeff @angle:c2-c2-o harmonic 71.92 130.89 # SOURCE3 2 0.0201 - angle_coeff @angle:c2-c2-oh harmonic 71.64 122.07 # SOURCE4 6 1.0883 - angle_coeff @angle:c2-c2-os harmonic 71.04 121.89 # SOURCE4 33 1.3457 - angle_coeff @angle:c2-c2-p2 harmonic 84.73 115.10 # SOURCE3 1 - angle_coeff @angle:c2-c2-p3 harmonic 75.19 124.83 # SOURCE3 5 2.1222 - angle_coeff @angle:c2-c2-p4 harmonic 77.22 119.76 # SOURCE3 1 - angle_coeff @angle:c2-c2-p5 harmonic 73.70 125.97 # SOURCE3 1 - angle_coeff @angle:c2-c2-s4 harmonic 62.85 119.84 # SOURCE3 1 - angle_coeff @angle:c2-c2-s6 harmonic 62.81 120.01 # SOURCE3 1 - angle_coeff @angle:c2-c2-s harmonic 61.25 129.37 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c2-sh harmonic 60.87 125.70 # SOURCE3 3 1.3390 - angle_coeff @angle:c2-c2-ss harmonic 62.79 122.86 # SOURCE4 13 1.7467 - angle_coeff @angle:c3-c2-c3 harmonic 62.70 116.52 # SOURCE3 15 3.1001 - angle_coeff @angle:c3-c2-cc harmonic 63.22 125.39 # CORR 27 - angle_coeff @angle:c3-c2-cd harmonic 63.22 125.39 # CORR 27 - angle_coeff @angle:c3-c2-ce harmonic 64.17 123.08 # CORR 1288 - angle_coeff @angle:c3-c2-cf harmonic 64.17 123.08 # CORR 1288 - angle_coeff @angle:c3-c2-h4 harmonic 45.30 119.25 # SOURCE4 22 2.1707 - angle_coeff @angle:c3-c2-ha harmonic 45.66 117.30 # SOURCE3 33 1.7453 - angle_coeff @angle:c3-c2-hc harmonic 45.15 120.00 # SOURCE3 1 - angle_coeff @angle:c3-c2-n2 harmonic 66.47 123.52 # SOURCE4 141 2.2935 - angle_coeff @angle:c3-c2-n harmonic 66.79 114.80 # SOURCE4 12 1.8112 - angle_coeff @angle:c3-c2-na harmonic 64.95 122.54 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c2-ne harmonic 66.96 122.15 # SOURCE3 4 0.2197 - angle_coeff @angle:c3-c2-nf harmonic 66.96 122.15 # SOURCE3 4 same_as_c3-c2-ne - angle_coeff @angle:c3-c2-nh harmonic 66.69 118.59 # SOURCE3 6 2.2622 - angle_coeff @angle:c3-c2-o harmonic 67.88 123.18 # SOURCE4 5 0.9226 - angle_coeff @angle:c3-c2-oh harmonic 68.50 115.04 # SOURCE4 36 2.0110 - angle_coeff @angle:c3-c2-os harmonic 68.77 112.69 # SOURCE4 50 2.4254 - angle_coeff @angle:c3-c2-p2 harmonic 78.98 122.74 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c2-s harmonic 62.79 115.44 # SOURCE3 2 0.0115 - angle_coeff @angle:c3-c2-ss harmonic 61.62 119.66 # SOURCE4 45 1.9732 - angle_coeff @angle:ca-c2-ca harmonic 63.51 117.88 # SOURCE3 1 - angle_coeff @angle:ca-c2-hc harmonic 45.28 123.30 # SOURCE3 1 - angle_coeff @angle:c-c2-c2 harmonic 67.93 120.70 # SOURCE3 1 - angle_coeff @angle:c-c2-c3 harmonic 63.87 119.70 # SOURCE3 1 - angle_coeff @angle:c-c2-c harmonic 66.57 118.88 # SOURCE3 1 - angle_coeff @angle:cc-c2-h4 harmonic 49.19 120.33 # SOURCE4 7 0.0865 - angle_coeff @angle:cc-c2-ha harmonic 49.07 120.76 # SOURCE3 11 1.4155 - angle_coeff @angle:cc-c2-nh harmonic 69.46 122.96 # SOURCE4 10 0.7347 - angle_coeff @angle:cc-c2-o harmonic 72.80 123.59 # SOURCE4 6 0.0560 - angle_coeff @angle:cd-c2-ha harmonic 49.07 120.76 # SOURCE3 11 1.4155 - angle_coeff @angle:ce-c2-cl harmonic 58.06 123.90 # SOURCE4 11 0.3570 - angle_coeff @angle:ce-c2-h4 harmonic 49.38 122.29 # SOURCE4 75 1.4008 - angle_coeff @angle:ce-c2-ha harmonic 49.57 121.19 # SOURCE3 122 0.5318 - angle_coeff @angle:ce-c2-na harmonic 68.82 123.71 # SOURCE4 6 2.0109 - angle_coeff @angle:ce-c2-nh harmonic 70.64 120.72 # SOURCE4 93 2.2537 - angle_coeff @angle:ce-c2-no harmonic 68.45 119.65 # SOURCE4 5 0.9817 - angle_coeff @angle:ce-c2-o harmonic 73.66 123.08 # SOURCE4 5 0.2391 - angle_coeff @angle:ce-c2-oh harmonic 70.90 123.27 # SOURCE4 42 1.8111 - angle_coeff @angle:ce-c2-os harmonic 70.47 122.52 # SOURCE4 51 2.4680 - angle_coeff @angle:cf-c2-ha harmonic 49.57 121.19 # SOURCE3 122 same_as_ce-c2-ha - angle_coeff @angle:c-c2-ha harmonic 47.67 121.33 # SOURCE3 4 0.2462 - angle_coeff @angle:c-c2-hc harmonic 48.00 119.70 # SOURCE3 1 - angle_coeff @angle:cl-c2-cl harmonic 55.44 114.27 # SOURCE4 10 0.5850 - angle_coeff @angle:cl-c2-h4 harmonic 40.76 113.77 # SOURCE4 9 0.6228 - angle_coeff @angle:cl-c2-ha harmonic 40.86 113.20 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-c2-ha harmonic 46.61 115.89 # SOURCE4 15 0.3682 - angle_coeff @angle:f-c2-f harmonic 70.67 109.60 # SOURCE2 2 0.6000 - angle_coeff @angle:f-c2-ha harmonic 51.25 110.00 # SOURCE2 1 0.0000 - angle_coeff @angle:h4-c2-n2 harmonic 52.40 120.69 # SOURCE4 13 1.3105 - angle_coeff @angle:h4-c2-n harmonic 50.48 113.57 # SOURCE4 26 1.0283 - angle_coeff @angle:h4-c2-na harmonic 51.03 113.22 # SOURCE4 9 0.6345 - angle_coeff @angle:h4-c2-ne harmonic 52.87 119.63 # SOURCE4 10 1.6786 - angle_coeff @angle:h4-c2-nh harmonic 51.55 115.64 # SOURCE4 31 1.0081 - angle_coeff @angle:h4-c2-no harmonic 49.39 113.38 # SOURCE4 6 0.1240 - angle_coeff @angle:h4-c2-os harmonic 52.23 113.70 # SOURCE3 13 2.0464 - angle_coeff @angle:h4-c2-ss harmonic 42.85 118.47 # SOURCE3 9 2.5335 - angle_coeff @angle:h5-c2-n2 harmonic 52.41 120.16 # SOURCE4 27 1.8999 - angle_coeff @angle:h5-c2-na harmonic 48.23 126.39 # SOURCE3 4 0.3299 - angle_coeff @angle:h5-c2-ne harmonic 52.76 119.62 # SOURCE4 17 1.3235 - angle_coeff @angle:h5-c2-nh harmonic 51.85 113.93 # SOURCE4 50 0.8394 - angle_coeff @angle:ha-c2-ha harmonic 38.02 117.65 # SOURCE3 349 1.3426 - angle_coeff @angle:ha-c2-n1 harmonic 51.83 120.76 # SOURCE3 8 0.6632 - angle_coeff @angle:ha-c2-n2 harmonic 52.39 120.54 # SOURCE3 92 1.4571 - angle_coeff @angle:ha-c2-n3 harmonic 52.44 113.54 # SOURCE3 1 - angle_coeff @angle:ha-c2-n harmonic 50.49 113.40 # SOURCE3 4 1.2182 - angle_coeff @angle:ha-c2-na harmonic 51.18 112.42 # SOURCE3 8 0.6507 - angle_coeff @angle:ha-c2-ne harmonic 52.48 121.18 # SOURCE3 68 0.6824 - angle_coeff @angle:ha-c2-nf harmonic 52.48 121.18 # SOURCE3 68 same_as_ha-c2-ne - angle_coeff @angle:ha-c2-nh harmonic 51.29 116.68 # SOURCE3 13 2.5734 - angle_coeff @angle:ha-c2-no harmonic 49.64 112.14 # SOURCE3 2 0.0264 - angle_coeff @angle:ha-c2-o harmonic 55.30 117.23 # SOURCE3 2 0.0201 - angle_coeff @angle:ha-c2-oh harmonic 52.34 116.18 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-os harmonic 52.43 112.69 # SOURCE3 13 2.5851 - angle_coeff @angle:ha-c2-p2 harmonic 55.74 121.48 # SOURCE3 122 0.4329 - angle_coeff @angle:ha-c2-p3 harmonic 52.04 114.31 # SOURCE3 3 0.0000 - angle_coeff @angle:ha-c2-p4 harmonic 51.62 117.86 # SOURCE3 1 - angle_coeff @angle:ha-c2-p5 harmonic 49.81 120.10 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-pe harmonic 55.05 121.46 # SOURCE3 104 0.7821 - angle_coeff @angle:ha-c2-pf harmonic 55.05 121.46 # SOURCE3 104 same_as_ha-c2-pe - angle_coeff @angle:ha-c2-s2 harmonic 46.19 118.74 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s4 harmonic 42.81 115.30 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s harmonic 43.42 115.70 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s6 harmonic 42.58 116.60 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-sh harmonic 43.04 111.74 # SOURCE3 1 0.0000 - angle_coeff @angle:ha-c2-ss harmonic 43.18 116.72 # SOURCE3 7 2.7543 - angle_coeff @angle:hc-c2-hc harmonic 37.81 118.92 # SOURCE3 1 - angle_coeff @angle:hc-c2-n2 harmonic 52.42 120.40 # SOURCE3 1 - angle_coeff @angle:hc-c2-n harmonic 50.35 114.04 # SOURCE3 1 - angle_coeff @angle:hc-c2-na harmonic 49.73 119.10 # SOURCE3 1 - angle_coeff @angle:hc-c2-nh harmonic 52.03 113.36 # SOURCE3 1 - angle_coeff @angle:hc-c2-no harmonic 49.64 112.12 # SOURCE3 1 - angle_coeff @angle:hc-c2-oh harmonic 52.33 116.22 # SOURCE3 1 - angle_coeff @angle:hc-c2-os harmonic 51.65 116.11 # SOURCE3 1 - angle_coeff @angle:hc-c2-p3 harmonic 51.40 117.19 # SOURCE3 1 - angle_coeff @angle:hc-c2-p5 harmonic 49.92 119.58 # SOURCE3 1 - angle_coeff @angle:hc-c2-s4 harmonic 42.66 116.12 # SOURCE3 1 - angle_coeff @angle:hc-c2-s6 harmonic 42.79 115.45 # SOURCE3 1 - angle_coeff @angle:hc-c2-sh harmonic 42.31 115.63 # SOURCE3 1 - angle_coeff @angle:hc-c2-ss harmonic 43.38 115.62 # SOURCE3 1 - angle_coeff @angle:hx-c2-n4 harmonic 48.42 113.03 # SOURCE3 3 0.3873 - angle_coeff @angle:i-c2-i harmonic 60.96 117.94 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c2-n1 harmonic 73.61 124.15 # HF/6-31G* 1 - angle_coeff @angle:n2-c2-n2 harmonic 77.96 113.82 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-n4 harmonic 72.03 113.05 # SOURCE4 6 0.3318 - angle_coeff @angle:n2-c2-na harmonic 71.71 123.62 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-nh harmonic 72.62 124.27 # SOURCE3 12 2.4114 - angle_coeff @angle:n2-c2-oh harmonic 74.36 122.08 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-os harmonic 74.32 119.82 # SOURCE4 20 1.2664 - angle_coeff @angle:n2-c2-ss harmonic 62.86 129.77 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-c2-n3 harmonic 73.45 118.47 # SOURCE3 1 - angle_coeff @angle:n4-c2-n4 harmonic 67.72 113.93 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-c2-ss harmonic 64.40 116.26 # SOURCE4 7 2.4226 - angle_coeff @angle:na-c2-na harmonic 73.65 109.33 # SOURCE3 3 3.0187 - angle_coeff @angle:ne-c2-nh harmonic 73.03 123.56 # CORR 128 - angle_coeff @angle:ne-c2-os harmonic 74.86 118.76 # SOURCE4 5 0.3382 - angle_coeff @angle:ne-c2-ss harmonic 65.41 120.06 # SOURCE4 9 1.3423 - angle_coeff @angle:nf-c2-nh harmonic 73.03 123.56 # CORR 128 - angle_coeff @angle:nh-c2-nh harmonic 74.46 112.72 # SOURCE4 257 1.8176 - angle_coeff @angle:nh-c2-oh harmonic 74.05 117.16 # SOURCE4 7 0.8698 - angle_coeff @angle:nh-c2-os harmonic 74.32 114.29 # SOURCE4 18 1.0900 - angle_coeff @angle:nh-c2-ss harmonic 67.23 111.55 # SOURCE4 37 1.1778 - angle_coeff @angle:n-c2-n2 harmonic 70.56 125.95 # SOURCE3 2 5.0202 - angle_coeff @angle:n-c2-n harmonic 71.55 113.23 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-na harmonic 74.57 105.42 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-ne harmonic 70.89 125.38 # SOURCE4 10 1.6819 - angle_coeff @angle:n-c2-nh harmonic 74.20 109.14 # SOURCE4 22 1.5634 - angle_coeff @angle:no-c2-no harmonic 69.43 113.90 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-ss harmonic 66.83 111.06 # SOURCE4 9 0.5522 - angle_coeff @angle:oh-c2-oh harmonic 76.03 114.33 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c2-o harmonic 80.23 121.69 # SOURCE3 1 - angle_coeff @angle:o-c2-oh harmonic 76.69 121.23 # SOURCE4 6 0.0958 - angle_coeff @angle:o-c2-s harmonic 64.15 127.68 # SOURCE3 2 0.0547 - angle_coeff @angle:os-c2-os harmonic 74.21 115.80 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-c2-p2 harmonic 100.59 129.80 # SOURCE3 1 - angle_coeff @angle:p3-c2-p3 harmonic 97.08 115.54 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c2-p5 harmonic 92.92 121.85 # SOURCE3 1 - angle_coeff @angle:s4-c2-s4 harmonic 61.89 120.32 # SOURCE3 1 - angle_coeff @angle:s4-c2-s6 harmonic 61.98 119.95 # SOURCE3 1 - angle_coeff @angle:s6-c2-s6 harmonic 61.98 119.97 # SOURCE3 1 - angle_coeff @angle:sh-c2-sh harmonic 63.96 110.48 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c2-ss harmonic 62.65 117.82 # SOURCE3 1 - angle_coeff @angle:s-c2-s harmonic 62.47 121.67 # SOURCE3 1 - angle_coeff @angle:ss-c2-ss harmonic 62.77 120.24 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c3-br harmonic 67.46 109.03 # SOURCE4 6 0.5435 - angle_coeff @angle:br-c3-c1 harmonic 62.77 111.80 # SOURCE2 3 0.2160 - angle_coeff @angle:br-c3-c3 harmonic 63.03 109.25 # SOURCE3 10 0.5685 - angle_coeff @angle:br-c3-c harmonic 62.92 110.37 # SOURCE4 13 2.4747 - angle_coeff @angle:br-c3-h1 harmonic 43.12 103.04 # SOURCE3 5 0.3092 - angle_coeff @angle:br-c3-h2 harmonic 42.34 107.10 # SOURCE4 7 0.2378 - angle_coeff @angle:br-c3-hc harmonic 42.40 106.50 # SOURCE3 1 - angle_coeff @angle:c1-c3-c1 harmonic 66.50 109.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-c3-c2 harmonic 65.00 111.11 # SOURCE4 12 0.7366 - angle_coeff @angle:c1-c3-c3 harmonic 64.29 111.42 # SOURCE4 197 1.2106 - angle_coeff @angle:c1-c3-ca harmonic 64.93 110.95 # SOURCE4 28 1.1203 - angle_coeff @angle:c1-c3-cc harmonic 64.32 114.20 # CORR 13 - angle_coeff @angle:c1-c3-cd harmonic 64.32 114.20 # CORR 13 - angle_coeff @angle:c1-c3-cl harmonic 58.49 110.63 # SOURCE2 3 1.2257 - angle_coeff @angle:c1-c3-h1 harmonic 48.35 109.29 # SOURCE4 133 0.5701 - angle_coeff @angle:c1-c3-hc harmonic 48.25 109.75 # SOURCE3 12 0.8436 - angle_coeff @angle:c1-c3-hx harmonic 47.76 112.05 # SOURCE4 17 0.2587 - angle_coeff @angle:c1-c3-n3 harmonic 67.03 112.59 # SOURCE4 28 0.9555 - angle_coeff @angle:c1-c3-n4 harmonic 66.53 112.04 # SOURCE4 11 0.5701 - angle_coeff @angle:c1-c3-n harmonic 67.41 112.08 # SOURCE4 18 0.9568 - angle_coeff @angle:c1-c3-nh harmonic 67.25 112.79 # SOURCE4 8 0.9453 - angle_coeff @angle:c1-c3-oh harmonic 69.49 109.14 # SOURCE4 39 0.6500 - angle_coeff @angle:c1-c3-os harmonic 69.27 108.88 # SOURCE4 31 0.9597 - angle_coeff @angle:c2-c3-c2 harmonic 63.93 112.08 # SOURCE4 153 0.7742 - angle_coeff @angle:c2-c3-c3 harmonic 63.53 111.44 # SOURCE4 2891 1.7167 - angle_coeff @angle:c2-c3-ca harmonic 63.71 112.45 # SOURCE4 141 1.6755 - angle_coeff @angle:c2-c3-cc harmonic 64.24 111.64 # CORR 32 - angle_coeff @angle:c2-c3-cd harmonic 64.24 111.64 # CORR 32 - angle_coeff @angle:c2-c3-ce harmonic 64.05 111.87 # CORR 38 - angle_coeff @angle:c2-c3-cf harmonic 64.05 111.87 # CORR 38 - angle_coeff @angle:c2-c3-cl harmonic 57.71 112.07 # SOURCE4 6 0.9936 - angle_coeff @angle:c2-c3-cx harmonic 63.65 112.62 # SOURCE4 17 1.3287 - angle_coeff @angle:c2-c3-cy harmonic 66.76 101.33 # SOURCE4 58 0.9262 - angle_coeff @angle:c2-c3-f harmonic 66.52 110.96 # SOURCE4 25 0.2829 - angle_coeff @angle:c2-c3-h1 harmonic 47.03 110.46 # SOURCE3 17 1.1525 - angle_coeff @angle:c2-c3-h2 harmonic 46.84 111.19 # SOURCE4 17 0.8311 - angle_coeff @angle:c2-c3-hc harmonic 47.03 110.49 # SOURCE3 159 0.7479 - angle_coeff @angle:c2-c3-hx harmonic 46.83 111.45 # SOURCE4 20 0.9004 - angle_coeff @angle:c2-c3-n2 harmonic 67.09 108.99 # SOURCE4 10 1.2025 - angle_coeff @angle:c2-c3-n3 harmonic 66.47 111.52 # SOURCE4 158 1.4012 - angle_coeff @angle:c2-c3-n harmonic 66.73 111.38 # SOURCE4 67 1.7559 - angle_coeff @angle:c2-c3-na harmonic 66.24 113.30 # SOURCE4 27 1.2945 - angle_coeff @angle:c2-c3-nh harmonic 67.10 110.27 # SOURCE4 56 1.8018 - angle_coeff @angle:c2-c3-oh harmonic 68.18 110.21 # SOURCE4 220 1.4197 - angle_coeff @angle:c2-c3-os harmonic 68.45 108.48 # SOURCE4 204 1.6082 - angle_coeff @angle:c2-c3-s4 harmonic 62.57 109.73 # SOURCE4 6 0.1722 - angle_coeff @angle:c2-c3-ss harmonic 63.62 104.97 # SOURCE3 2 2.2248 - angle_coeff @angle:c3-c3-c3 harmonic 63.21 110.63 # SOURCE3 507 2.7845 - angle_coeff @angle:c3-c3-ca harmonic 63.25 112.09 # SOURCE4 3859 1.5523 - angle_coeff @angle:c3-c3-cc harmonic 63.58 111.89 # CORR 700 - angle_coeff @angle:c3-c3-cd harmonic 63.58 111.89 # CORR 700 - angle_coeff @angle:c3-c3-ce harmonic 63.70 111.06 # CORR 490 - angle_coeff @angle:c3-c3-cf harmonic 63.70 111.06 # CORR 490 - angle_coeff @angle:c3-c3-cl harmonic 57.85 110.33 # SOURCE3 20 1.1495 - angle_coeff @angle:c3-c3-cx harmonic 63.30 111.82 # SOURCE4 179 2.4814 - angle_coeff @angle:c3-c3-cy harmonic 63.63 109.62 # SOURCE3 5 2.0747 - angle_coeff @angle:c3-c3-f harmonic 66.22 109.41 # SOURCE3 18 1.1878 - angle_coeff @angle:c3-c3-h1 harmonic 46.36 110.07 # SOURCE3 457 1.1542 - angle_coeff @angle:c3-c3-h2 harmonic 46.02 111.59 # SOURCE3 8 1.1217 - angle_coeff @angle:c3-c3-hc harmonic 46.37 110.05 # SOURCE3 2092 0.6991 - angle_coeff @angle:c3-c3-hx harmonic 46.02 111.74 # SOURCE3 15 1.2365 - angle_coeff @angle:c3-c3-i harmonic 58.48 110.96 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c3-n1 harmonic 66.64 108.86 # SOURCE4 9 0.8093 - angle_coeff @angle:c3-c3-n2 harmonic 66.40 109.16 # SOURCE3 8 1.4079 - angle_coeff @angle:c3-c3-n3 harmonic 66.18 110.38 # SOURCE3 69 2.9054 - angle_coeff @angle:c3-c3-n4 harmonic 64.45 114.32 # SOURCE4 567 2.4412 - angle_coeff @angle:c3-c3-n harmonic 65.85 112.13 # SOURCE3 31 2.0700 - angle_coeff @angle:c3-c3-na harmonic 65.73 112.81 # SOURCE4 595 1.5050 - angle_coeff @angle:c3-c3-nh harmonic 66.39 110.45 # SOURCE4 1514 1.3881 - angle_coeff @angle:c3-c3-no harmonic 65.21 109.27 # SOURCE4 25 1.1817 - angle_coeff @angle:c3-c3-o harmonic 68.59 112.97 # SOURCE4 14 1.0277 - angle_coeff @angle:c3-c3-oh harmonic 67.72 109.43 # SOURCE3 48 1.5023 - angle_coeff @angle:c3-c3-os harmonic 67.78 108.42 # SOURCE3 122 1.6759 - angle_coeff @angle:c3-c3-p3 harmonic 76.46 113.19 # SOURCE4 15 0.2974 - angle_coeff @angle:c3-c3-p5 harmonic 77.70 112.32 # SOURCE4 106 1.1753 - angle_coeff @angle:c3-c3-s4 harmonic 62.16 110.07 # SOURCE4 38 0.8510 - angle_coeff @angle:c3-c3-s6 harmonic 62.98 110.00 # SOURCE4 152 1.4278 - angle_coeff @angle:c3-c3-sh harmonic 60.98 113.02 # SOURCE4 80 1.3442 - angle_coeff @angle:c3-c3-ss harmonic 61.10 112.69 # SOURCE3 24 2.1842 - angle_coeff @angle:c3-c3-sy harmonic 62.81 109.91 # SOURCE4 22 0.9248 - angle_coeff @angle:ca-c3-ca harmonic 63.66 112.26 # SOURCE4 385 1.7047 - angle_coeff @angle:ca-c3-cc harmonic 63.92 112.38 # CORR 69 - angle_coeff @angle:ca-c3-cd harmonic 63.92 112.38 # CORR 69 - angle_coeff @angle:ca-c3-ce harmonic 63.81 112.33 # SOURCE4 51 1.1929 - angle_coeff @angle:ca-c3-cl harmonic 57.85 111.31 # SOURCE4 16 0.8077 - angle_coeff @angle:ca-c3-cx harmonic 63.69 112.10 # SOURCE4 5 2.1117 - angle_coeff @angle:ca-c3-f harmonic 66.14 111.76 # SOURCE4 449 0.3492 - angle_coeff @angle:ca-c3-h1 harmonic 46.78 110.95 # SOURCE3 12 1.1170 - angle_coeff @angle:ca-c3-h2 harmonic 47.03 109.66 # SOURCE4 29 1.2184 - angle_coeff @angle:ca-c3-hc harmonic 46.96 110.15 # SOURCE3 47 1.2602 - angle_coeff @angle:ca-c3-hx harmonic 46.69 111.44 # SOURCE4 33 0.4691 - angle_coeff @angle:ca-c3-n2 harmonic 65.92 112.49 # SOURCE4 22 1.1043 - angle_coeff @angle:ca-c3-n3 harmonic 66.18 112.13 # SOURCE4 387 1.2309 - angle_coeff @angle:ca-c3-n4 harmonic 64.87 114.54 # SOURCE4 22 2.3986 - angle_coeff @angle:ca-c3-n harmonic 66.29 112.43 # SOURCE4 201 1.5133 - angle_coeff @angle:ca-c3-na harmonic 66.27 112.81 # SOURCE4 104 1.5807 - angle_coeff @angle:ca-c3-nc harmonic 68.20 106.51 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c3-nd harmonic 68.20 106.51 # SOURCE3 1 same_as_ca-c3-nc - angle_coeff @angle:ca-c3-nh harmonic 66.64 111.41 # SOURCE4 147 1.0074 - angle_coeff @angle:ca-c3-oh harmonic 67.94 110.55 # SOURCE4 348 1.2310 - angle_coeff @angle:ca-c3-os harmonic 68.19 108.89 # SOURCE4 411 1.0102 - angle_coeff @angle:ca-c3-p5 harmonic 77.64 113.41 # SOURCE4 19 1.4444 - angle_coeff @angle:ca-c3-s6 harmonic 62.87 111.36 # SOURCE4 15 1.4775 - angle_coeff @angle:ca-c3-ss harmonic 61.90 110.66 # SOURCE4 78 1.4797 - angle_coeff @angle:ca-c3-sx harmonic 62.16 110.80 # SOURCE4 16 0.5396 - angle_coeff @angle:c-c3-c1 harmonic 64.56 112.64 # SOURCE4 11 1.0678 - angle_coeff @angle:c-c3-c2 harmonic 64.14 111.32 # SOURCE4 92 1.8522 - angle_coeff @angle:c-c3-c3 harmonic 63.79 110.53 # SOURCE3 62 1.9636 - angle_coeff @angle:c-c3-c harmonic 64.06 111.61 # SOURCE4 151 2.1872 - angle_coeff @angle:c-c3-ca harmonic 64.13 110.99 # SOURCE4 481 1.7257 - angle_coeff @angle:c-c3-cc harmonic 63.89 112.89 # CORR 104 - angle_coeff @angle:cc-c3-cc harmonic 64.61 111.05 # CORR 19 - angle_coeff @angle:cc-c3-cd harmonic 67.30 102.35 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-c3-cx harmonic 63.85 112.55 # SOURCE4 5 1.4317 - angle_coeff @angle:c-c3-cd harmonic 63.89 112.89 # CORR 104 - angle_coeff @angle:c-c3-ce harmonic 64.02 111.98 # SOURCE4 16 2.1388 - angle_coeff @angle:cc-c3-f harmonic 66.70 111.22 # CORR 69 - angle_coeff @angle:cc-c3-h1 harmonic 47.03 111.62 # SOURCE3 20 1.0215 - angle_coeff @angle:cc-c3-hc harmonic 47.20 110.86 # SOURCE3 85 1.0276 - angle_coeff @angle:cc-c3-hx harmonic 47.17 111.02 # SOURCE4 9 0.7503 - angle_coeff @angle:c-c3-cl harmonic 57.94 111.16 # SOURCE4 41 1.2257 - angle_coeff @angle:cc-c3-n2 harmonic 66.85 110.47 # SOURCE4 11 0.5153 - angle_coeff @angle:cc-c3-n3 harmonic 66.79 111.17 # CORR 111 - angle_coeff @angle:cc-c3-n4 harmonic 64.88 115.58 # SOURCE4 6 1.1723 - angle_coeff @angle:cc-c3-n harmonic 66.84 111.71 # CORR 32 - angle_coeff @angle:cc-c3-na harmonic 66.43 113.39 # SOURCE4 8 0.8010 - angle_coeff @angle:cc-c3-nc harmonic 68.37 107.04 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-c3-nh harmonic 66.68 112.38 # CORR 21 - angle_coeff @angle:cc-c3-oh harmonic 68.13 111.10 # CORR 116 - angle_coeff @angle:cc-c3-os harmonic 68.51 109.01 # CORR 91 - angle_coeff @angle:cc-c3-p5 harmonic 76.89 116.23 # SOURCE4 6 0.7766 - angle_coeff @angle:cc-c3-sh harmonic 61.11 114.02 # SOURCE3 1 same_as_cd-c3-sh - angle_coeff @angle:cc-c3-ss harmonic 61.95 111.06 # CORR 43 - angle_coeff @angle:c-c3-cx harmonic 64.08 111.09 # SOURCE4 9 1.2357 - angle_coeff @angle:cd-c3-cd harmonic 64.61 111.05 # CORR 19 - angle_coeff @angle:cd-c3-f harmonic 66.70 111.22 # CORR 69 - angle_coeff @angle:cd-c3-h1 harmonic 47.03 111.62 # SOURCE3 20 1.0215 - angle_coeff @angle:cd-c3-hc harmonic 47.20 110.86 # SOURCE3 85 1.0276 - angle_coeff @angle:cd-c3-n3 harmonic 66.79 111.17 # CORR 111 - angle_coeff @angle:cd-c3-n harmonic 66.84 111.71 # CORR 32 - angle_coeff @angle:cd-c3-nd harmonic 68.37 107.04 # SOURCE3 2 same_as_cc-c3-nc - angle_coeff @angle:cd-c3-nh harmonic 66.68 112.38 # CORR 21 - angle_coeff @angle:cd-c3-oh harmonic 68.13 111.10 # CORR 116 - angle_coeff @angle:cd-c3-os harmonic 68.51 109.01 # CORR 91 - angle_coeff @angle:cd-c3-sh harmonic 61.11 114.02 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-c3-ss harmonic 61.95 111.06 # CORR 43 - angle_coeff @angle:ce-c3-ce harmonic 64.24 111.44 # SOURCE4 18 0.3695 - angle_coeff @angle:ce-c3-cy harmonic 66.33 102.85 # CORR 55 - angle_coeff @angle:ce-c3-h1 harmonic 47.30 109.59 # CORR 119 - angle_coeff @angle:ce-c3-hc harmonic 47.00 110.98 # SOURCE3 27 0.1559 - angle_coeff @angle:ce-c3-n3 harmonic 66.45 111.83 # CORR 28 - angle_coeff @angle:ce-c3-n harmonic 67.09 110.41 # SOURCE4 6 1.1405 - angle_coeff @angle:ce-c3-oh harmonic 68.00 111.05 # SOURCE4 17 1.5159 - angle_coeff @angle:ce-c3-os harmonic 68.64 108.10 # SOURCE4 16 1.9583 - angle_coeff @angle:ce-c3-ss harmonic 61.87 111.10 # SOURCE4 7 2.0156 - angle_coeff @angle:c-c3-f harmonic 66.82 109.98 # SOURCE4 38 0.9895 - angle_coeff @angle:cf-c3-cy harmonic 66.33 102.85 # CORR 55 - angle_coeff @angle:cf-c3-h1 harmonic 47.30 109.59 # CORR 119 - angle_coeff @angle:cf-c3-hc harmonic 47.00 110.98 # SOURCE3 27 same_as_ce-c3-hc - angle_coeff @angle:cf-c3-n3 harmonic 66.45 111.83 # CORR 28 - angle_coeff @angle:c-c3-h1 harmonic 47.63 107.66 # SOURCE3 66 1.4015 - angle_coeff @angle:c-c3-h2 harmonic 47.16 109.69 # SOURCE4 38 1.0614 - angle_coeff @angle:c-c3-hc harmonic 47.20 109.68 # SOURCE3 614 0.6426 - angle_coeff @angle:c-c3-hx harmonic 47.23 109.54 # SOURCE4 47 0.6627 - angle_coeff @angle:cl-c3-cl harmonic 54.23 111.03 # SOURCE2 6 1.1324 - angle_coeff @angle:cl-c3-f harmonic 59.15 109.02 # SOURCE4 15 0.3609 - angle_coeff @angle:cl-c3-h1 harmonic 40.66 105.93 # SOURCE3 19 1.1883 - angle_coeff @angle:cl-c3-h2 harmonic 40.44 107.14 # SOURCE4 50 0.5973 - angle_coeff @angle:cl-c3-hc harmonic 40.33 107.65 # SOURCE2 2 2.2500 - angle_coeff @angle:cl-c3-os harmonic 60.38 111.40 # SOURCE4 8 0.8275 - angle_coeff @angle:cl-c3-ss harmonic 57.60 112.94 # SOURCE4 10 1.4625 - angle_coeff @angle:c-c3-n2 harmonic 66.92 109.55 # SOURCE4 55 1.4579 - angle_coeff @angle:c-c3-n3 harmonic 66.59 111.14 # SOURCE4 629 1.6673 - angle_coeff @angle:c-c3-n4 harmonic 65.07 114.21 # SOURCE4 27 1.5388 - angle_coeff @angle:c-c3-n harmonic 66.67 111.56 # SOURCE3 28 1.7981 - angle_coeff @angle:c-c3-na harmonic 66.81 111.37 # SOURCE4 31 1.6229 - angle_coeff @angle:c-c3-nh harmonic 67.36 109.43 # SOURCE4 42 1.7022 - angle_coeff @angle:c-c3-oh harmonic 68.65 108.70 # SOURCE4 299 1.3415 - angle_coeff @angle:c-c3-os harmonic 68.03 109.82 # SOURCE3 10 2.0612 - angle_coeff @angle:c-c3-p5 harmonic 78.76 110.41 # SOURCE4 15 2.2683 - angle_coeff @angle:c-c3-s6 harmonic 63.26 110.22 # SOURCE4 5 2.0076 - angle_coeff @angle:c-c3-sh harmonic 62.46 108.82 # SOURCE4 12 0.8354 - angle_coeff @angle:c-c3-ss harmonic 61.70 111.58 # SOURCE3 5 1.9506 - angle_coeff @angle:cx-c3-cx harmonic 63.53 112.58 # SOURCE4 7 1.2211 - angle_coeff @angle:cx-c3-h1 harmonic 47.04 109.64 # SOURCE4 175 0.8822 - angle_coeff @angle:cx-c3-hc harmonic 46.92 110.20 # SOURCE4 356 0.8798 - angle_coeff @angle:cx-c3-hx harmonic 46.38 112.81 # SOURCE4 12 0.0977 - angle_coeff @angle:cx-c3-n3 harmonic 65.83 113.22 # SOURCE4 33 1.3978 - angle_coeff @angle:cx-c3-n4 harmonic 68.88 101.51 # SOURCE4 12 0.0760 - angle_coeff @angle:cx-c3-n harmonic 66.22 112.59 # SOURCE4 22 0.8034 - angle_coeff @angle:cx-c3-oh harmonic 68.10 109.97 # SOURCE4 25 1.3176 - angle_coeff @angle:cx-c3-os harmonic 68.40 108.16 # SOURCE4 26 1.0162 - angle_coeff @angle:cy-c3-h1 harmonic 47.00 107.88 # SOURCE4 162 0.9624 - angle_coeff @angle:cy-c3-hc harmonic 46.51 110.17 # SOURCE3 16 0.5693 - angle_coeff @angle:cy-c3-n3 harmonic 65.63 112.72 # SOURCE4 7 1.0639 - angle_coeff @angle:cy-c3-oh harmonic 67.22 111.56 # SOURCE4 138 0.5051 - angle_coeff @angle:cy-c3-os harmonic 68.45 106.79 # SOURCE4 5 1.0955 - angle_coeff @angle:f-c3-f harmonic 71.26 107.16 # SOURCE2 10 1.1324 - angle_coeff @angle:f-c3-h1 harmonic 51.57 107.85 # SOURCE3 14 0.9537 - angle_coeff @angle:f-c3-h2 harmonic 51.36 108.41 # SOURCE3 6 0.5081 - angle_coeff @angle:f-c3-h3 harmonic 51.05 110.01 # SOURCE4 19 0.6811 - angle_coeff @angle:f-c3-hc harmonic 51.33 108.92 # SOURCE2 5 3.0534 - angle_coeff @angle:f-c3-n2 harmonic 69.23 110.40 # SOURCE2 3 2.6470 - angle_coeff @angle:f-c3-os harmonic 70.66 110.61 # SOURCE4 45 1.1755 - angle_coeff @angle:f-c3-p5 harmonic 80.63 107.25 # SOURCE4 11 1.1735 - angle_coeff @angle:f-c3-s6 harmonic 64.18 109.67 # SOURCE4 24 0.4116 - angle_coeff @angle:f-c3-ss harmonic 62.13 111.89 # SOURCE4 11 0.9479 - angle_coeff @angle:h1-c3-h1 harmonic 39.18 109.55 # SOURCE3 1888 1.1205 - angle_coeff @angle:h1-c3-n1 harmonic 49.99 107.31 # HF/6-31G* 1 - angle_coeff @angle:h1-c3-n2 harmonic 49.26 109.61 # SOURCE3 63 1.0452 - angle_coeff @angle:h1-c3-n3 harmonic 49.39 109.92 # SOURCE3 313 1.1810 - angle_coeff @angle:h1-c3-n harmonic 49.82 109.32 # SOURCE3 91 1.0325 - angle_coeff @angle:h1-c3-na harmonic 49.90 109.45 # SOURCE3 53 0.9555 - angle_coeff @angle:h1-c3-nc harmonic 50.11 108.57 # SOURCE3 6 0.0764 - angle_coeff @angle:h1-c3-nd harmonic 50.11 108.57 # SOURCE3 6 same_as_h1-c3-nc - angle_coeff @angle:h1-c3-nh harmonic 49.73 109.96 # SOURCE3 70 0.7000 - angle_coeff @angle:h1-c3-no harmonic 48.66 105.15 # SOURCE4 16 0.4950 - angle_coeff @angle:h1-c3-o harmonic 52.53 117.19 # SOURCE3 6 0.0003 - angle_coeff @angle:h1-c3-oh harmonic 50.97 109.88 # SOURCE3 63 1.3172 - angle_coeff @angle:h1-c3-os harmonic 50.84 108.82 # SOURCE3 541 0.8042 - angle_coeff @angle:h1-c3-p5 harmonic 54.25 107.99 # SOURCE4 72 1.1862 - angle_coeff @angle:h1-c3-s4 harmonic 42.89 108.66 # SOURCE3 201 0.3834 - angle_coeff @angle:h1-c3-s harmonic 41.18 112.60 # SOURCE3 6 0.0026 - angle_coeff @angle:h1-c3-s6 harmonic 43.86 108.11 # SOURCE3 160 0.5518 - angle_coeff @angle:h1-c3-sh harmonic 42.40 109.21 # SOURCE3 22 1.2028 - angle_coeff @angle:h1-c3-ss harmonic 42.40 109.34 # SOURCE3 356 0.6573 - angle_coeff @angle:h1-c3-sx harmonic 42.83 108.69 # SOURCE3 90 0.2749 - angle_coeff @angle:h1-c3-sy harmonic 43.65 108.09 # SOURCE3 93 0.2556 - angle_coeff @angle:h2-c3-h2 harmonic 39.00 109.19 # SOURCE3 29 3.1352 - angle_coeff @angle:h2-c3-i harmonic 38.69 104.99 # SOURCE3 2 0.0000 - angle_coeff @angle:h2-c3-n2 harmonic 49.08 110.22 # SOURCE3 6 0.2133 - angle_coeff @angle:h2-c3-n3 harmonic 49.37 109.80 # SOURCE4 189 1.2893 - angle_coeff @angle:h2-c3-n harmonic 50.22 107.38 # SOURCE4 258 1.3140 - angle_coeff @angle:h2-c3-na harmonic 50.27 107.66 # SOURCE3 6 1.4096 - angle_coeff @angle:h2-c3-nc harmonic 49.85 109.47 # SOURCE3 10 0.3133 - angle_coeff @angle:h2-c3-nd harmonic 49.85 109.47 # SOURCE3 10 same_as_h2-c3-nc - angle_coeff @angle:h2-c3-nh harmonic 49.60 110.33 # SOURCE4 102 1.0596 - angle_coeff @angle:h2-c3-no harmonic 47.83 108.69 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-o harmonic 54.38 108.97 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-oh harmonic 51.29 108.30 # SOURCE3 6 0.5715 - angle_coeff @angle:h2-c3-os harmonic 50.84 108.58 # SOURCE3 44 1.2773 - angle_coeff @angle:h2-c3-s4 harmonic 42.93 108.58 # SOURCE3 8 0.2408 - angle_coeff @angle:h2-c3-s harmonic 42.32 106.75 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-s6 harmonic 44.20 106.54 # SOURCE4 27 0.9934 - angle_coeff @angle:h2-c3-sh harmonic 42.68 107.87 # SOURCE3 6 0.4376 - angle_coeff @angle:h2-c3-ss harmonic 42.34 109.75 # SOURCE3 10 0.3442 - angle_coeff @angle:h3-c3-n3 harmonic 49.73 108.39 # SOURCE4 12 1.7932 - angle_coeff @angle:h3-c3-nc harmonic 49.91 109.37 # SOURCE3 1 0.0000 - angle_coeff @angle:h3-c3-nd harmonic 49.91 109.37 # SOURCE3 1 same_as_h3-c3-nc - angle_coeff @angle:h3-c3-nh harmonic 49.53 110.78 # SOURCE4 5 1.5993 - angle_coeff @angle:h3-c3-os harmonic 50.09 112.03 # SOURCE4 17 1.0957 - angle_coeff @angle:h3-c3-ss harmonic 42.42 109.27 # SOURCE4 8 0.8367 - angle_coeff @angle:hc-c3-hc harmonic 39.43 108.35 # SOURCE3 2380 0.9006 - angle_coeff @angle:hc-c3-i harmonic 38.62 104.99 # SOURCE3 1 - angle_coeff @angle:hc-c3-n2 harmonic 49.29 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-n3 harmonic 49.42 109.80 # SOURCE2 5 2.0070 - angle_coeff @angle:hc-c3-n4 harmonic 49.01 107.90 # SOURCE3 1 - angle_coeff @angle:hc-c3-n harmonic 49.78 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-na harmonic 49.90 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-nh harmonic 49.38 111.54 # SOURCE3 1 - angle_coeff @angle:hc-c3-no harmonic 48.19 107.20 # SOURCE2 1 0.0000 - angle_coeff @angle:hc-c3-oh harmonic 51.07 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-os harmonic 50.87 108.70 # SOURCE2 13 2.3739 - angle_coeff @angle:hc-c3-p2 harmonic 52.37 110.18 # SOURCE3 25 0.4057 - angle_coeff @angle:hc-c3-p3 harmonic 52.73 110.14 # SOURCE3 325 0.5126 - angle_coeff @angle:hc-c3-p4 harmonic 53.21 109.59 # SOURCE3 87 0.3196 - angle_coeff @angle:hc-c3-p5 harmonic 53.84 109.64 # SOURCE3 69 0.8112 - angle_coeff @angle:hc-c3-px harmonic 53.46 109.74 # SOURCE3 84 0.3474 - angle_coeff @angle:hc-c3-py harmonic 53.86 109.54 # SOURCE3 39 0.1999 - angle_coeff @angle:hc-c3-s4 harmonic 43.12 107.50 # SOURCE2 1 0.0000 - angle_coeff @angle:hc-c3-s6 harmonic 43.84 108.20 # SOURCE3 1 - angle_coeff @angle:hc-c3-sh harmonic 42.66 107.87 # SOURCE2 3 2.0981 - angle_coeff @angle:hc-c3-ss harmonic 42.51 108.76 # SOURCE2 3 1.6891 - angle_coeff @angle:hx-c3-hx harmonic 39.04 110.74 # SOURCE3 137 0.5531 - angle_coeff @angle:hx-c3-n4 harmonic 49.02 107.91 # SOURCE3 148 0.5899 - angle_coeff @angle:i-c3-i harmonic 61.98 113.12 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c3-n1 harmonic 71.09 105.07 # HF/6-31G* 1 - angle_coeff @angle:n2-c3-n2 harmonic 69.89 107.70 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c3-nh harmonic 69.26 111.06 # SOURCE4 5 0.7868 - angle_coeff @angle:n2-c3-oh harmonic 70.15 111.82 # SOURCE4 10 0.3451 - angle_coeff @angle:n2-c3-os harmonic 70.04 111.23 # SOURCE4 6 1.0463 - angle_coeff @angle:n3-c3-n3 harmonic 69.61 109.59 # SOURCE4 27 1.8125 - angle_coeff @angle:n3-c3-nc harmonic 68.79 113.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-c3-nd harmonic 68.79 113.29 # SOURCE3 1 same_as_n3-c3-nc - angle_coeff @angle:n3-c3-nh harmonic 69.74 110.08 # SOURCE4 21 1.0686 - angle_coeff @angle:n3-c3-oh harmonic 70.71 110.63 # SOURCE4 20 1.0177 - angle_coeff @angle:n3-c3-os harmonic 71.15 108.33 # SOURCE4 17 1.9545 - angle_coeff @angle:n3-c3-p5 harmonic 81.55 109.51 # SOURCE4 10 1.5002 - angle_coeff @angle:n3-c3-ss harmonic 64.75 107.73 # SOURCE4 18 1.7621 - angle_coeff @angle:n4-c3-n4 harmonic 67.13 113.32 # SOURCE3 1 0.0000 - angle_coeff @angle:na-c3-na harmonic 69.06 113.49 # SOURCE3 1 0.0000 - angle_coeff @angle:na-c3-os harmonic 71.27 109.06 # SOURCE4 170 0.5450 - angle_coeff @angle:nc-c3-nc harmonic 69.96 110.61 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-c3-nh harmonic 69.34 112.43 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-c3-os harmonic 69.28 115.41 # SOURCE3 3 1.0288 - angle_coeff @angle:nd-c3-nd harmonic 69.96 110.61 # SOURCE3 1 same_as_nc-c3-nc - angle_coeff @angle:nd-c3-nh harmonic 69.34 112.43 # SOURCE3 1 same_as_nc-c3-nh - angle_coeff @angle:nd-c3-os harmonic 69.28 115.41 # SOURCE3 3 same_as_nc-c3-os - angle_coeff @angle:nh-c3-nh harmonic 71.41 105.87 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-c3-oh harmonic 70.47 112.36 # SOURCE4 12 0.7775 - angle_coeff @angle:nh-c3-os harmonic 71.26 108.93 # SOURCE4 17 1.3775 - angle_coeff @angle:nh-c3-p5 harmonic 80.62 112.50 # SOURCE4 5 1.7371 - angle_coeff @angle:nh-c3-ss harmonic 64.53 108.88 # SOURCE4 8 2.1521 - angle_coeff @angle:n-c3-n2 harmonic 68.82 112.34 # SOURCE4 5 1.1443 - angle_coeff @angle:n-c3-n3 harmonic 69.39 111.03 # SOURCE4 15 1.8216 - angle_coeff @angle:n-c3-n harmonic 68.78 113.81 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c3-nh harmonic 70.54 108.34 # SOURCE4 11 2.1727 - angle_coeff @angle:n-c3-oh harmonic 70.36 112.54 # SOURCE4 31 1.1295 - angle_coeff @angle:no-c3-no harmonic 68.37 104.47 # SOURCE4 5 0.9726 - angle_coeff @angle:n-c3-os harmonic 71.14 109.16 # SOURCE4 153 0.8778 - angle_coeff @angle:n-c3-p5 harmonic 81.48 110.05 # SOURCE4 5 1.2965 - angle_coeff @angle:oh-c3-oh harmonic 72.71 109.23 # SOURCE4 8 1.4978 - angle_coeff @angle:oh-c3-os harmonic 72.38 109.21 # SOURCE4 85 1.1964 - angle_coeff @angle:oh-c3-p5 harmonic 82.83 108.86 # SOURCE4 33 1.2025 - angle_coeff @angle:oh-c3-sh harmonic 63.30 115.46 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c3-o harmonic 74.43 122.30 # SOURCE3 1 0.0000 - angle_coeff @angle:os-c3-os harmonic 71.72 110.24 # SOURCE3 17 2.1340 - angle_coeff @angle:os-c3-p5 harmonic 82.86 108.36 # SOURCE4 22 2.1937 - angle_coeff @angle:os-c3-ss harmonic 65.36 107.98 # SOURCE4 20 1.7464 - angle_coeff @angle:p2-c3-p2 harmonic 98.16 110.48 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-c3-p3 harmonic 98.88 110.16 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c3-p5 harmonic 100.59 110.13 # SOURCE4 33 2.4116 - angle_coeff @angle:p5-c3-ss harmonic 78.88 111.30 # SOURCE4 5 2.0560 - angle_coeff @angle:s4-c3-s4 harmonic 62.40 112.29 # SOURCE3 2 1.2724 - angle_coeff @angle:s4-c3-s6 harmonic 62.62 113.52 # SOURCE3 1 - angle_coeff @angle:s6-c3-s6 harmonic 63.71 111.75 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c3-sh harmonic 60.82 116.26 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c3-ss harmonic 62.33 110.73 # SOURCE3 1 - angle_coeff @angle:s-c3-s harmonic 58.31 123.35 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-c3-ss harmonic 62.40 110.57 # SOURCE4 15 1.4311 - angle_coeff @angle:br-ca-br harmonic 67.31 117.60 # SOURCE3 1 - angle_coeff @angle:br-ca-ca harmonic 63.48 118.13 # SOURCE3 8 0.6041 - angle_coeff @angle:c1-ca-c1 harmonic 64.70 120.00 # SOURCE3 1 - angle_coeff @angle:c1-ca-ca harmonic 65.86 120.00 # SOURCE3 1 - angle_coeff @angle:c2-ca-c2 harmonic 62.95 120.00 # SOURCE3 1 - angle_coeff @angle:c2-ca-ca harmonic 64.69 120.60 # SOURCE3 1 - angle_coeff @angle:c3-ca-c2 harmonic 62.24 120.00 # SOURCE3 1 - angle_coeff @angle:c3-ca-c3 harmonic 62.41 116.80 # SOURCE3 1 - angle_coeff @angle:c3-ca-ca harmonic 63.84 120.63 # SOURCE3 60 0.7175 - angle_coeff @angle:c3-ca-cp harmonic 63.64 120.63 # CORR 120 - angle_coeff @angle:c3-ca-cq harmonic 63.64 120.63 # CORR 120 - angle_coeff @angle:c3-ca-na harmonic 66.59 118.78 # SOURCE4 59 1.1184 - angle_coeff @angle:c3-ca-nb harmonic 67.33 116.66 # SOURCE4 408 0.9380 - angle_coeff @angle:ca-ca-ca harmonic 67.18 119.97 # SOURCE3 1969 0.3480 - angle_coeff @angle:ca-ca-cc harmonic 65.99 120.10 # SOURCE3 103 0.3451 - angle_coeff @angle:ca-ca-cd harmonic 65.99 120.10 # SOURCE3 103 0.3451 - angle_coeff @angle:ca-ca-ce harmonic 64.88 120.66 # SOURCE3 14 0.1564 - angle_coeff @angle:ca-ca-cf harmonic 64.88 120.66 # SOURCE3 14 same_as_ca-ca-ce - angle_coeff @angle:ca-ca-cg harmonic 65.90 120.05 # SOURCE3 6 0.2397 - angle_coeff @angle:ca-ca-ch harmonic 65.90 120.05 # SOURCE3 6 same_as_ca-ca-cg - angle_coeff @angle:ca-ca-cl harmonic 58.52 119.40 # SOURCE4 2459 0.5283 - angle_coeff @angle:ca-ca-cp harmonic 67.16 119.07 # CORR 28 - angle_coeff @angle:ca-ca-cq harmonic 67.16 119.07 # CORR 28 - angle_coeff @angle:ca-ca-cx harmonic 64.48 120.83 # SOURCE4 71 1.3062 - angle_coeff @angle:ca-ca-cy harmonic 63.77 120.86 # SOURCE4 17 2.0287 - angle_coeff @angle:ca-ca-f harmonic 67.51 118.95 # SOURCE4 967 0.3369 - angle_coeff @angle:ca-ca-h4 harmonic 48.24 121.09 # SOURCE3 57 1.4696 - angle_coeff @angle:ca-ca-ha harmonic 48.46 120.01 # SOURCE3 2980 0.2511 - angle_coeff @angle:ca-ca-i harmonic 58.59 118.47 # SOURCE3 10 0.6181 - angle_coeff @angle:ca-ca-n1 harmonic 68.92 118.50 # HF/6-31G* 1 - angle_coeff @angle:ca-ca-n2 harmonic 70.95 119.57 # SOURCE3 1 - angle_coeff @angle:ca-ca-n4 harmonic 67.28 118.41 # SOURCE3 6 0.1691 - angle_coeff @angle:ca-ca-n harmonic 67.97 119.89 # SOURCE3 18 0.2095 - angle_coeff @angle:ca-ca-na harmonic 70.21 118.34 # SOURCE3 54 3.6168 - angle_coeff @angle:ca-ca-nb harmonic 69.16 122.63 # SOURCE3 83 1.1249 - angle_coeff @angle:ca-ca-nc harmonic 70.14 119.72 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-nd harmonic 70.14 119.72 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-ne harmonic 67.74 119.88 # SOURCE3 24 0.3637 - angle_coeff @angle:ca-ca-nf harmonic 67.74 119.88 # SOURCE3 24 0.3637 - angle_coeff @angle:ca-ca-nh harmonic 69.34 120.13 # SOURCE3 193 0.6341 - angle_coeff @angle:ca-ca-no harmonic 66.88 119.54 # SOURCE3 10 1.3187 - angle_coeff @angle:ca-ca-o harmonic 71.85 123.29 # SOURCE4 11 1.2526 - angle_coeff @angle:ca-ca-oh harmonic 69.85 119.94 # SOURCE3 14 0.1627 - angle_coeff @angle:ca-ca-os harmonic 69.79 119.20 # SOURCE3 52 0.5240 - angle_coeff @angle:ca-ca-p2 harmonic 77.87 114.36 # SOURCE3 1 - angle_coeff @angle:ca-ca-p3 harmonic 76.34 120.73 # SOURCE3 6 0.1273 - angle_coeff @angle:ca-ca-p4 harmonic 77.11 120.30 # SOURCE3 1 - angle_coeff @angle:ca-ca-p5 harmonic 77.50 120.28 # SOURCE4 5 0.0177 - angle_coeff @angle:ca-ca-pe harmonic 76.26 120.45 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-pf harmonic 76.26 120.45 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-px harmonic 76.37 120.53 # SOURCE3 10 0.4509 - angle_coeff @angle:ca-ca-py harmonic 77.43 119.98 # SOURCE3 6 0.0670 - angle_coeff @angle:ca-ca-s4 harmonic 61.72 119.15 # SOURCE3 1 - angle_coeff @angle:ca-ca-s6 harmonic 62.18 120.54 # SOURCE4 36 1.2154 - angle_coeff @angle:ca-ca-s harmonic 62.22 122.55 # SOURCE3 4 0.0000 - angle_coeff @angle:ca-ca-sh harmonic 61.32 121.78 # SOURCE4 17 1.2849 - angle_coeff @angle:ca-ca-ss harmonic 62.03 119.93 # SOURCE3 16 0.3901 - angle_coeff @angle:ca-ca-sx harmonic 60.68 119.18 # SOURCE3 6 0.0434 - angle_coeff @angle:ca-ca-sy harmonic 61.64 119.89 # SOURCE3 24 1.8813 - angle_coeff @angle:c-ca-c3 harmonic 62.61 118.06 # SOURCE3 1 - angle_coeff @angle:c-ca-c harmonic 62.65 120.00 # SOURCE3 1 - angle_coeff @angle:c-ca-ca harmonic 64.64 120.14 # SOURCE3 40 0.4788 - angle_coeff @angle:cc-ca-cp harmonic 64.63 124.30 # SOURCE4 10 0.6423 - angle_coeff @angle:cc-ca-nb harmonic 69.19 118.02 # CORR 64 - angle_coeff @angle:cd-ca-nb harmonic 69.19 118.02 # CORR 64 - angle_coeff @angle:ce-ca-na harmonic 67.44 119.85 # SOURCE4 9 0.7001 - angle_coeff @angle:ce-ca-nb harmonic 68.24 117.59 # CORR 44 - angle_coeff @angle:cf-ca-nb harmonic 68.24 117.59 # CORR 44 - angle_coeff @angle:cg-ca-cp harmonic 65.26 121.53 # SOURCE4 12 0.1831 - angle_coeff @angle:c-ca-ha harmonic 46.51 115.90 # SOURCE3 1 - angle_coeff @angle:cl-ca-cl harmonic 54.17 118.72 # SOURCE3 1 - angle_coeff @angle:cl-ca-cp harmonic 58.19 120.31 # SOURCE4 18 0.5607 - angle_coeff @angle:cl-ca-nb harmonic 61.21 116.15 # SOURCE4 50 0.6047 - angle_coeff @angle:c-ca-nb harmonic 67.71 117.94 # SOURCE4 91 1.0536 - angle_coeff @angle:c-ca-nc harmonic 64.40 130.80 # SOURCE3 1 - angle_coeff @angle:c-ca-nd harmonic 64.40 130.80 # SOURCE3 1 same_as_c-ca-nc - angle_coeff @angle:cp-ca-f harmonic 67.10 119.39 # SOURCE4 16 0.1724 - angle_coeff @angle:cp-ca-h4 harmonic 48.15 120.03 # SOURCE4 27 0.4431 - angle_coeff @angle:cp-ca-ha harmonic 47.94 121.08 # CORR 24 - angle_coeff @angle:cp-ca-na harmonic 72.91 108.79 # SOURCE4 165 0.5166 - angle_coeff @angle:cp-ca-nb harmonic 68.56 123.72 # SOURCE4 50 0.8176 - angle_coeff @angle:cp-ca-nh harmonic 68.66 121.52 # SOURCE4 11 0.5438 - angle_coeff @angle:cp-ca-oh harmonic 69.26 120.96 # SOURCE4 12 1.1400 - angle_coeff @angle:cp-ca-ss harmonic 63.87 112.75 # SOURCE4 8 0.6216 - angle_coeff @angle:cp-ca-sy harmonic 63.91 111.18 # CORR 4 - angle_coeff @angle:cq-ca-ha harmonic 47.94 121.08 # CORR 24 - angle_coeff @angle:cq-ca-sy harmonic 63.91 111.18 # CORR 4 - angle_coeff @angle:f-ca-f harmonic 68.05 117.50 # SOURCE3 1 - angle_coeff @angle:f-ca-nb harmonic 71.69 114.58 # SOURCE4 19 0.2987 - angle_coeff @angle:h4-ca-n harmonic 49.48 116.02 # SOURCE3 1 - angle_coeff @angle:h4-ca-na harmonic 51.88 114.65 # SOURCE3 5 1.5484 - angle_coeff @angle:h4-ca-nb harmonic 51.82 115.94 # SOURCE3 52 0.7370 - angle_coeff @angle:h4-ca-nc harmonic 51.46 118.36 # SOURCE3 1 - angle_coeff @angle:h4-ca-nd harmonic 51.46 118.36 # SOURCE3 1 same_as_h4-ca-nc - angle_coeff @angle:h4-ca-os harmonic 52.30 111.15 # SOURCE3 1 - angle_coeff @angle:h4-ca-ss harmonic 42.40 116.19 # SOURCE3 1 - angle_coeff @angle:h5-ca-nb harmonic 51.76 116.35 # SOURCE3 30 0.5545 - angle_coeff @angle:h5-ca-nc harmonic 50.70 122.11 # SOURCE3 1 - angle_coeff @angle:h5-ca-nd harmonic 50.70 122.11 # SOURCE3 1 same_as_h5-ca-nc - angle_coeff @angle:ha-ca-n2 harmonic 52.97 116.00 # SOURCE2 1 0.0000 - angle_coeff @angle:ha-ca-p2 harmonic 50.08 122.56 # SOURCE3 1 - angle_coeff @angle:i-ca-i harmonic 62.29 119.28 # SOURCE3 1 - angle_coeff @angle:n1-ca-n1 harmonic 70.73 117.03 # HF/6-31G* 1 - angle_coeff @angle:n2-ca-n2 harmonic 75.05 120.00 # SOURCE3 1 - angle_coeff @angle:n2-ca-na harmonic 73.80 119.60 # SOURCE3 1 - angle_coeff @angle:n4-ca-n4 harmonic 67.65 116.82 # SOURCE3 1 - angle_coeff @angle:na-ca-na harmonic 76.48 107.65 # SOURCE4 5 0.8751 - angle_coeff @angle:na-ca-nb harmonic 70.60 127.07 # SOURCE4 237 1.9392 - angle_coeff @angle:na-ca-nh harmonic 72.48 118.62 # SOURCE4 29 0.9759 - angle_coeff @angle:nb-ca-nb harmonic 70.78 127.19 # SOURCE4 585 1.1793 - angle_coeff @angle:nb-ca-nc harmonic 71.12 126.53 # CORR 22 - angle_coeff @angle:nb-ca-nd harmonic 71.12 126.53 # CORR 22 - angle_coeff @angle:nb-ca-nh harmonic 73.20 116.95 # SOURCE4 765 0.8040 - angle_coeff @angle:nb-ca-oh harmonic 73.57 117.30 # SOURCE4 64 0.9290 - angle_coeff @angle:nb-ca-os harmonic 72.54 119.66 # SOURCE4 76 0.6493 - angle_coeff @angle:nb-ca-sh harmonic 64.31 117.59 # SOURCE4 15 1.4616 - angle_coeff @angle:nb-ca-ss harmonic 64.10 119.30 # SOURCE4 41 1.3420 - angle_coeff @angle:nc-ca-nc harmonic 70.67 128.74 # SOURCE3 1 - angle_coeff @angle:nc-ca-nh harmonic 72.77 118.86 # SOURCE3 1 - angle_coeff @angle:nd-ca-nd harmonic 70.67 128.74 # SOURCE3 1 same_as_nc-ca-nc - angle_coeff @angle:nd-ca-nh harmonic 72.77 118.86 # SOURCE3 1 same_as_nc-ca-nh - angle_coeff @angle:nh-ca-nh harmonic 71.40 120.98 # SOURCE3 1 - angle_coeff @angle:n-ca-nc harmonic 69.66 123.86 # SOURCE3 1 - angle_coeff @angle:n-ca-nd harmonic 69.66 123.86 # SOURCE3 1 same_as_n-ca-nc - angle_coeff @angle:n-ca-nh harmonic 71.29 116.16 # SOURCE3 1 - angle_coeff @angle:no-ca-no harmonic 67.42 117.14 # SOURCE3 1 - angle_coeff @angle:oh-ca-oh harmonic 72.63 120.00 # SOURCE3 1 - angle_coeff @angle:o-ca-o harmonic 78.21 126.82 # SOURCE3 1 - angle_coeff @angle:os-ca-os harmonic 74.01 113.73 # SOURCE3 1 - angle_coeff @angle:p2-ca-p2 harmonic 94.48 121.20 # SOURCE3 1 - angle_coeff @angle:p3-ca-p3 harmonic 95.21 121.46 # SOURCE3 1 - angle_coeff @angle:p5-ca-p5 harmonic 97.33 120.00 # SOURCE3 1 - angle_coeff @angle:s4-ca-s4 harmonic 64.96 105.81 # SOURCE3 1 - angle_coeff @angle:s6-ca-s6 harmonic 66.03 105.81 # SOURCE3 1 - angle_coeff @angle:sh-ca-sh harmonic 61.27 120.24 # SOURCE3 1 - angle_coeff @angle:s-ca-s harmonic 61.42 125.14 # SOURCE3 1 - angle_coeff @angle:ss-ca-ss harmonic 62.91 115.15 # SOURCE3 1 - angle_coeff @angle:br-c-br harmonic 66.91 113.10 # SOURCE3 1 - angle_coeff @angle:br-c-c3 harmonic 63.34 110.74 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c-o harmonic 63.19 121.46 # SOURCE3 5 1.6264 - angle_coeff @angle:c1-c-c1 harmonic 65.09 115.32 # SOURCE3 1 - angle_coeff @angle:c1-c-o harmonic 69.92 122.34 # SOURCE3 1 - angle_coeff @angle:c2-c-c2 harmonic 67.17 116.78 # SOURCE3 1 - angle_coeff @angle:c2-c-ha harmonic 48.65 115.95 # SOURCE3 1 - angle_coeff @angle:c2-c-o harmonic 72.77 119.12 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c-s harmonic 64.67 119.16 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c-c3 harmonic 62.82 116.05 # SOURCE3 11 1.0986 - angle_coeff @angle:c3-c-ca harmonic 62.59 118.54 # SOURCE4 240 1.3614 - angle_coeff @angle:c3-c-cc harmonic 63.38 117.47 # CORR 46 - angle_coeff @angle:c3-c-cd harmonic 63.38 117.47 # CORR 46 - angle_coeff @angle:c3-c-ce harmonic 63.44 116.37 # CORR 233 - angle_coeff @angle:c3-c-cf harmonic 63.44 116.37 # CORR 233 - angle_coeff @angle:c3-c-cg harmonic 64.26 115.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-c-ch harmonic 64.26 115.00 # SOURCE2 1 same_as_c3-c-cg - angle_coeff @angle:c3-c-cl harmonic 58.18 111.99 # SOURCE3 2 0.0125 - angle_coeff @angle:c3-c-f harmonic 66.93 110.70 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-c-h4 harmonic 46.11 114.40 # SOURCE4 57 0.4032 - angle_coeff @angle:c3-c-ha harmonic 46.01 115.22 # SOURCE3 15 0.3181 - angle_coeff @angle:c3-c-i harmonic 56.87 112.94 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-n2 harmonic 66.62 114.53 # SOURCE3 1 - angle_coeff @angle:c3-c-n4 harmonic 64.61 112.26 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c-n harmonic 67.86 115.15 # SOURCE3 153 2.7443 - angle_coeff @angle:c3-c-ne harmonic 68.03 111.56 # CORR 12 - angle_coeff @angle:c3-c-nf harmonic 68.03 111.56 # CORR 12 - angle_coeff @angle:c3-c-o harmonic 68.03 123.11 # SOURCE3 267 3.0977 - angle_coeff @angle:c3-c-oh harmonic 69.84 112.20 # SOURCE3 14 1.8324 - angle_coeff @angle:c3-c-os harmonic 69.26 111.96 # SOURCE3 15 2.3072 - angle_coeff @angle:c3-c-p3 harmonic 74.55 116.42 # SOURCE3 3 0.1291 - angle_coeff @angle:c3-c-p5 harmonic 73.81 118.90 # SOURCE3 1 - angle_coeff @angle:c3-c-pe harmonic 74.19 114.85 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-pf harmonic 74.19 114.85 # SOURCE3 1 same_as_c3-c-pe - angle_coeff @angle:c3-c-px harmonic 74.17 115.60 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-py harmonic 74.48 118.16 # SOURCE3 3 1.0735 - angle_coeff @angle:c3-c-s4 harmonic 59.64 114.79 # SOURCE3 1 - angle_coeff @angle:c3-c-s6 harmonic 59.65 114.72 # SOURCE3 1 - angle_coeff @angle:c3-c-s harmonic 62.03 123.73 # SOURCE3 9 1.4528 - angle_coeff @angle:c3-c-sh harmonic 61.97 114.21 # SOURCE3 3 2.3916 - angle_coeff @angle:c3-c-ss harmonic 62.41 114.32 # SOURCE3 5 2.7478 - angle_coeff @angle:c3-c-sx harmonic 59.48 113.97 # SOURCE3 3 0.0610 - angle_coeff @angle:c3-c-sy harmonic 59.89 114.28 # SOURCE3 3 0.7341 - angle_coeff @angle:ca-c-ca harmonic 63.03 118.58 # SOURCE4 144 2.1146 - angle_coeff @angle:ca-c-cc harmonic 64.24 116.07 # CORR 257 - angle_coeff @angle:ca-c-cd harmonic 64.24 116.07 # CORR 257 - angle_coeff @angle:ca-c-ce harmonic 63.21 118.92 # CORR 36 - angle_coeff @angle:ca-c-cf harmonic 63.21 118.92 # CORR 36 - angle_coeff @angle:ca-c-h4 harmonic 46.52 115.14 # SOURCE4 30 0.7320 - angle_coeff @angle:ca-c-ha harmonic 46.80 114.12 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c-n harmonic 68.47 115.14 # SOURCE4 571 1.4648 - angle_coeff @angle:ca-c-ne harmonic 67.74 114.39 # SOURCE4 5 0.2958 - angle_coeff @angle:ca-c-o harmonic 68.67 123.44 # SOURCE3 18 2.5574 - angle_coeff @angle:ca-c-oh harmonic 70.11 113.44 # SOURCE4 222 0.8421 - angle_coeff @angle:ca-c-os harmonic 68.78 115.54 # SOURCE3 5 2.6708 - angle_coeff @angle:ca-c-s harmonic 62.52 123.04 # SOURCE4 12 0.7935 - angle_coeff @angle:ca-c-sh harmonic 61.05 118.63 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c-ss harmonic 62.45 115.13 # SOURCE4 12 1.0069 - angle_coeff @angle:br-cc-c harmonic 63.98 115.68 # SOURCE4 8 0.4970 - angle_coeff @angle:br-cc-cc harmonic 61.82 124.89 # SOURCE4 8 1.9479 - angle_coeff @angle:br-cc-cd harmonic 62.26 124.56 # SOURCE4 32 2.4696 - angle_coeff @angle:br-cc-na harmonic 64.60 121.42 # SOURCE4 6 0.5507 - angle_coeff @angle:c2-cc-c3 harmonic 63.27 126.11 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-cc-ca harmonic 65.34 124.66 # CORR 16 - angle_coeff @angle:c2-cc-cc harmonic 66.24 121.77 # CORR 32 - angle_coeff @angle:c2-cc-cd harmonic 69.09 117.02 # SOURCE3 2 0.0703 - angle_coeff @angle:c2-cc-ha harmonic 48.69 122.72 # SOURCE3 2 0.0092 - angle_coeff @angle:c2-cc-n harmonic 67.74 126.90 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cc-os harmonic 70.10 120.79 # CORR 13 - angle_coeff @angle:c-c-c3 harmonic 61.72 116.86 # SOURCE3 5 0.1653 - angle_coeff @angle:c3-cc-ca harmonic 61.96 125.89 # CORR 127 - angle_coeff @angle:c3-cc-cc harmonic 64.66 115.97 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cc-cd harmonic 64.81 119.45 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cc-cf harmonic 65.34 117.84 # CORR 2 - angle_coeff @angle:c3-cc-ha harmonic 45.11 121.52 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cc-n2 harmonic 65.80 126.87 # CORR 9 - angle_coeff @angle:c3-cc-n harmonic 66.33 119.11 # CORR 68 - angle_coeff @angle:c3-cc-na harmonic 65.50 122.78 # CORR 632 - angle_coeff @angle:c3-cc-nc harmonic 65.90 120.94 # CORR 309 - angle_coeff @angle:c3-cc-nd harmonic 66.32 122.13 # CORR 475 - angle_coeff @angle:c3-cc-os harmonic 67.54 116.88 # CORR 203 - angle_coeff @angle:c3-cc-ss harmonic 61.21 121.66 # CORR 171 - angle_coeff @angle:c-c-c harmonic 62.30 111.68 # SOURCE3 2 6.1226 - angle_coeff @angle:c-c-ca harmonic 61.73 118.34 # SOURCE4 26 1.0692 - angle_coeff @angle:ca-cc-cc harmonic 67.66 111.04 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cc-cd harmonic 68.23 113.51 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cc-ce harmonic 62.51 127.87 # SOURCE4 11 1.7579 - angle_coeff @angle:ca-cc-h4 harmonic 45.57 128.66 # SOURCE3 10 3.1167 - angle_coeff @angle:ca-cc-ha harmonic 46.40 124.04 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cc-n harmonic 68.46 117.67 # CORR 18 - angle_coeff @angle:ca-cc-nc harmonic 67.69 120.67 # CORR 162 - angle_coeff @angle:ca-cc-nd harmonic 67.92 123.02 # CORR 188 - angle_coeff @angle:ca-cc-nh harmonic 67.46 122.45 # SOURCE4 9 1.4092 - angle_coeff @angle:ca-cc-oh harmonic 69.61 117.71 # CORR 21 - angle_coeff @angle:ca-cc-os harmonic 69.82 115.16 # CORR 134 - angle_coeff @angle:ca-cc-ss harmonic 62.30 120.51 # CORR 43 - angle_coeff @angle:c-cc-c2 harmonic 65.60 120.92 # CORR 22 - angle_coeff @angle:c-cc-c3 harmonic 63.60 117.42 # CORR 126 - angle_coeff @angle:c-cc-c harmonic 63.42 121.17 # CORR 64 - angle_coeff @angle:c-c-cc harmonic 64.02 111.67 # SOURCE3 4 5.5146 - angle_coeff @angle:c-cc-ca harmonic 63.55 122.95 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cc-cc harmonic 63.72 122.69 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-c-cc harmonic 64.80 116.04 # CORR 56 - angle_coeff @angle:cc-cc-cc harmonic 67.88 110.70 # SOURCE3 54 3.4091 - angle_coeff @angle:cc-cc-cd harmonic 68.16 114.19 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cc-ce harmonic 62.78 127.20 # CORR 42 - angle_coeff @angle:cc-cc-cf harmonic 65.88 122.59 # CORR 39 - angle_coeff @angle:cc-cc-cg harmonic 63.63 126.15 # CORR 27 - angle_coeff @angle:c-cc-cd harmonic 65.25 121.42 # CORR 1708 - angle_coeff @angle:cc-c-cd harmonic 65.73 112.79 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cc-ce harmonic 63.20 122.73 # CORR 10 - angle_coeff @angle:cc-c-ce harmonic 64.64 115.68 # SOURCE4 6 1.2033 - angle_coeff @angle:cc-cc-f harmonic 66.35 119.41 # SOURCE4 7 0.4917 - angle_coeff @angle:c-cc-cg harmonic 64.98 118.14 # SOURCE4 7 0.7745 - angle_coeff @angle:cc-cc-h4 harmonic 45.56 129.47 # SOURCE3 171 2.2734 - angle_coeff @angle:cc-cc-ha harmonic 47.14 120.86 # CORR 1751 - angle_coeff @angle:c-cc-cl harmonic 58.39 116.05 # CORR 24 - angle_coeff @angle:cc-cc-n2 harmonic 69.48 121.15 # CORR 12 - angle_coeff @angle:cc-cc-n harmonic 67.95 119.89 # SOURCE3 36 0.2095 - angle_coeff @angle:cc-cc-na harmonic 72.21 106.80 # SOURCE3 33 0.6297 - angle_coeff @angle:cc-cc-nc harmonic 67.53 121.69 # CORR 105 - angle_coeff @angle:cc-cc-nd harmonic 71.15 112.56 # SOURCE3 141 4.2871 - angle_coeff @angle:cc-cc-nh harmonic 68.41 119.51 # CORR 228 - angle_coeff @angle:cc-cc-oh harmonic 68.53 121.96 # CORR 27 - angle_coeff @angle:cc-cc-os harmonic 69.34 117.23 # CORR 211 - angle_coeff @angle:cc-cc-pd harmonic 80.79 115.36 # SOURCE3 84 same_as_cd-cd-pc - angle_coeff @angle:cc-cc-ss harmonic 62.45 120.12 # CORR 31 - angle_coeff @angle:cc-cc-sy harmonic 59.22 128.36 # SOURCE4 8 0.9813 - angle_coeff @angle:c-c-cd harmonic 64.02 111.67 # SOURCE3 4 5.5146 - angle_coeff @angle:cd-cc-cd harmonic 67.89 120.23 # CORR 133 - angle_coeff @angle:cd-cc-ce harmonic 63.67 128.41 # CORR 210 - angle_coeff @angle:cd-cc-cl harmonic 57.46 123.70 # CORR 62 - angle_coeff @angle:cd-cc-f harmonic 67.42 121.08 # SOURCE4 28 0.8788 - angle_coeff @angle:cd-cc-h4 harmonic 47.19 129.11 # SOURCE3 418 3.1355 - angle_coeff @angle:cd-cc-ha harmonic 48.35 122.89 # SOURCE3 584 2.9334 - angle_coeff @angle:cd-cc-n harmonic 70.72 115.52 # SOURCE3 52 1.3322 - angle_coeff @angle:cd-cc-na harmonic 72.91 109.42 # SOURCE3 265 2.6051 - angle_coeff @angle:cd-cc-nc harmonic 72.01 111.75 # CORR 1101 - angle_coeff @angle:cd-cc-nh harmonic 68.69 123.89 # CORR 106 - angle_coeff @angle:cd-cc-no harmonic 65.78 128.95 # SOURCE4 117 1.4740 - angle_coeff @angle:cd-cc-oh harmonic 69.56 123.89 # CORR 106 - angle_coeff @angle:cd-cc-os harmonic 69.96 120.30 # SOURCE3 64 5.4354 - angle_coeff @angle:cd-cc-ss harmonic 65.44 111.55 # CORR 884 - angle_coeff @angle:cd-cc-sy harmonic 60.54 124.91 # CORR 41 - angle_coeff @angle:ce-cc-na harmonic 66.32 124.22 # CORR 48 - angle_coeff @angle:ce-cc-nc harmonic 67.01 121.29 # CORR 37 - angle_coeff @angle:ce-cc-nd harmonic 67.80 121.51 # CORR 37 - angle_coeff @angle:ce-cc-os harmonic 68.17 119.03 # CORR 66 - angle_coeff @angle:ce-cc-ss harmonic 61.83 121.44 # CORR 38 - angle_coeff @angle:c-cc-f harmonic 66.16 116.87 # SOURCE4 16 0.5322 - angle_coeff @angle:cg-cc-na harmonic 67.51 122.35 # SOURCE4 5 0.8112 - angle_coeff @angle:cg-cc-ss harmonic 62.33 120.70 # SOURCE4 12 0.9090 - angle_coeff @angle:cc-c-h4 harmonic 47.13 115.45 # SOURCE4 5 0.8021 - angle_coeff @angle:c-cc-ha harmonic 46.99 117.02 # SOURCE3 56 1.9713 - angle_coeff @angle:cl-cc-na harmonic 59.37 121.61 # SOURCE4 12 0.3436 - angle_coeff @angle:cl-cc-nd harmonic 59.35 122.97 # CORR 6 - angle_coeff @angle:cl-cc-ss harmonic 58.09 119.85 # SOURCE4 11 1.0626 - angle_coeff @angle:c-cc-n2 harmonic 68.54 120.89 # CORR 2 - angle_coeff @angle:c-cc-n harmonic 68.11 116.32 # CORR 21 - angle_coeff @angle:cc-c-n harmonic 70.19 111.86 # SOURCE3 36 2.3407 - angle_coeff @angle:c-cc-nc harmonic 66.19 123.47 # CORR 24 - angle_coeff @angle:cc-c-nd harmonic 67.92 116.21 # CORR 33 - angle_coeff @angle:c-cc-nd harmonic 67.50 121.67 # CORR 47 - angle_coeff @angle:c-cc-ne harmonic 67.11 119.88 # SOURCE4 6 0.3139 - angle_coeff @angle:cc-c-o harmonic 68.91 125.71 # SOURCE3 66 2.4784 - angle_coeff @angle:c-cc-oh harmonic 70.04 113.64 # CORR 53 - angle_coeff @angle:cc-c-oh harmonic 71.00 113.10 # CORR 85 - angle_coeff @angle:c-cc-os harmonic 67.83 119.39 # CORR 78 - angle_coeff @angle:cc-c-os harmonic 70.50 112.30 # SOURCE3 6 2.7842 - angle_coeff @angle:cc-c-s harmonic 61.67 127.94 # SOURCE4 12 0.9342 - angle_coeff @angle:cc-c-ss harmonic 63.47 112.52 # SOURCE4 10 0.6933 - angle_coeff @angle:cx-cc-nd harmonic 65.61 127.75 # SOURCE4 12 1.7156 - angle_coeff @angle:cx-cc-os harmonic 67.94 118.08 # SOURCE4 10 0.0955 - angle_coeff @angle:cd-c-cd harmonic 64.80 116.04 # CORR 56 - angle_coeff @angle:cd-c-cx harmonic 63.88 117.46 # SOURCE4 13 0.1625 - angle_coeff @angle:cd-c-n harmonic 70.19 111.86 # SOURCE3 36 2.3407 - angle_coeff @angle:cd-c-nc harmonic 67.92 116.21 # CORR 33 - angle_coeff @angle:cd-c-nd harmonic 68.65 113.75 # SOURCE4 14 0.0860 - angle_coeff @angle:cd-c-o harmonic 68.91 125.71 # SOURCE3 66 2.4784 - angle_coeff @angle:cd-c-oh harmonic 71.00 113.10 # CORR 85 - angle_coeff @angle:cd-c-os harmonic 70.50 112.30 # SOURCE3 6 2.7842 - angle_coeff @angle:ce-c-ce harmonic 64.34 115.80 # CORR 74 - angle_coeff @angle:ce-c-cf harmonic 64.04 116.89 # SOURCE4 11 1.6021 - angle_coeff @angle:ce-c-cx harmonic 63.95 116.25 # SOURCE4 6 0.6351 - angle_coeff @angle:ce-c-h4 harmonic 46.93 114.88 # SOURCE4 19 0.3355 - angle_coeff @angle:ce-c-ha harmonic 46.93 115.22 # SOURCE3 7 2.4188 - angle_coeff @angle:ce-c-n harmonic 68.80 115.27 # CORR 32 - angle_coeff @angle:ce-c-o harmonic 69.27 122.92 # SOURCE3 17 3.5085 - angle_coeff @angle:ce-c-oh harmonic 70.32 114.09 # CORR 128 - angle_coeff @angle:ce-c-os harmonic 70.16 112.28 # CORR 149 - angle_coeff @angle:ce-c-s harmonic 64.09 117.80 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-c-ss harmonic 63.94 110.39 # SOURCE4 5 0.6050 - angle_coeff @angle:cf-c-cf harmonic 64.34 115.80 # CORR 74 - angle_coeff @angle:cf-c-ha harmonic 46.93 115.22 # SOURCE3 7 same_as_ce-c-ha - angle_coeff @angle:cf-c-n harmonic 68.80 115.27 # CORR 32 - angle_coeff @angle:cf-c-o harmonic 69.27 122.92 # SOURCE3 17 3.5085 - angle_coeff @angle:cf-c-oh harmonic 70.32 114.09 # CORR 128 - angle_coeff @angle:cf-c-os harmonic 70.16 112.28 # CORR 149 - angle_coeff @angle:cf-c-s harmonic 64.09 117.80 # SOURCE3 1 same_as_ce-c-s - angle_coeff @angle:cg-c-cg harmonic 65.44 115.38 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-c-ha harmonic 47.80 113.90 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-c-o harmonic 70.21 122.31 # SOURCE3 2 0.0000 - angle_coeff @angle:c-c-h4 harmonic 44.62 116.36 # SOURCE4 5 0.5586 - angle_coeff @angle:h4-cc-n harmonic 50.39 117.62 # SOURCE3 53 0.9721 - angle_coeff @angle:h4-cc-na harmonic 50.22 119.66 # SOURCE3 294 2.4702 - angle_coeff @angle:h4-cc-nc harmonic 50.00 120.03 # SOURCE3 16 2.3863 - angle_coeff @angle:h4-cc-nd harmonic 51.39 119.11 # SOURCE3 135 1.6946 - angle_coeff @angle:h4-cc-os harmonic 52.27 111.89 # SOURCE3 61 2.3500 - angle_coeff @angle:h4-cc-ss harmonic 42.95 117.75 # SOURCE3 40 3.1156 - angle_coeff @angle:h5-cc-n harmonic 50.84 115.72 # CORR 20 - angle_coeff @angle:h5-cc-na harmonic 49.76 122.10 # SOURCE3 16 1.4626 - angle_coeff @angle:h5-cc-nc harmonic 49.29 123.70 # SOURCE3 6 0.3547 - angle_coeff @angle:h5-cc-nd harmonic 50.13 125.38 # SOURCE3 40 2.2157 - angle_coeff @angle:h5-cc-os harmonic 51.30 116.33 # SOURCE3 12 3.2919 - angle_coeff @angle:h5-cc-ss harmonic 42.19 122.00 # SOURCE3 6 0.7237 - angle_coeff @angle:c-c-ha harmonic 44.85 115.43 # SOURCE2 3 0.6549 - angle_coeff @angle:ha-cc-na harmonic 49.82 121.50 # SOURCE2 1 0.0000 - angle_coeff @angle:ha-cc-nc harmonic 50.73 116.54 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cc-nd harmonic 51.41 118.88 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cc-os harmonic 52.49 110.86 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cc-pd harmonic 53.59 121.76 # SOURCE3 84 same_as_ha-cd-pc - angle_coeff @angle:ha-cc-ss harmonic 42.26 121.64 # SOURCE2 5 1.3276 - angle_coeff @angle:ch-c-ch harmonic 65.44 115.38 # SOURCE3 1 same_as_cg-c-cg - angle_coeff @angle:ch-c-ha harmonic 47.80 113.90 # SOURCE2 1 same_as_cg-c-ha - angle_coeff @angle:ch-c-o harmonic 70.21 122.31 # SOURCE3 2 same_as_cg-c-o - angle_coeff @angle:cl-c-cl harmonic 54.78 111.30 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-f harmonic 59.05 112.00 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-ha harmonic 40.42 109.90 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-o harmonic 59.78 121.51 # SOURCE3 6 1.6987 - angle_coeff @angle:cl-c-s harmonic 56.74 127.60 # SOURCE2 1 0.0000 - angle_coeff @angle:c-c-n harmonic 67.53 112.14 # SOURCE4 53 2.1247 - angle_coeff @angle:na-cc-nc harmonic 70.72 121.62 # CORR 231 - angle_coeff @angle:na-cc-nd harmonic 74.78 112.02 # SOURCE3 17 2.2434 - angle_coeff @angle:na-cc-no harmonic 68.48 124.90 # SOURCE4 48 0.7933 - angle_coeff @angle:na-cc-oh harmonic 73.25 117.26 # SOURCE4 16 0.9090 - angle_coeff @angle:na-cc-sx harmonic 63.25 117.04 # SOURCE4 13 0.4187 - angle_coeff @angle:na-cc-sy harmonic 63.13 120.55 # SOURCE4 7 1.7547 - angle_coeff @angle:nc-cc-nd harmonic 73.35 115.96 # CORR 222 - angle_coeff @angle:nc-cc-nh harmonic 72.33 116.85 # CORR 35 - angle_coeff @angle:nc-cc-no harmonic 69.31 121.54 # SOURCE4 7 0.9221 - angle_coeff @angle:nc-cc-ss harmonic 64.63 119.86 # SOURCE3 2 0.0000 - angle_coeff @angle:nd-cc-nd harmonic 70.88 128.17 # SOURCE4 7 0.0269 - angle_coeff @angle:nd-cc-ne harmonic 69.29 129.66 # SOURCE4 7 0.4306 - angle_coeff @angle:nd-cc-nh harmonic 72.41 120.11 # SOURCE3 5 0.9313 - angle_coeff @angle:nd-cc-no harmonic 69.90 122.68 # SOURCE4 16 0.3393 - angle_coeff @angle:nd-cc-oh harmonic 72.93 121.54 # CORR 22 - angle_coeff @angle:nd-cc-os harmonic 73.85 116.29 # CORR 209 - angle_coeff @angle:nd-cc-sh harmonic 62.75 124.92 # SOURCE4 5 0.9563 - angle_coeff @angle:nd-cc-ss harmonic 66.51 114.51 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cc-sx harmonic 60.81 127.60 # SOURCE4 14 1.1650 - angle_coeff @angle:nd-cc-sy harmonic 62.75 123.08 # SOURCE4 13 1.0531 - angle_coeff @angle:ne-cc-ss harmonic 65.39 116.99 # SOURCE4 7 0.1657 - angle_coeff @angle:nh-cc-nh harmonic 72.93 115.96 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-cc-os harmonic 72.96 116.69 # CORR 25 - angle_coeff @angle:nh-cc-ss harmonic 64.19 121.94 # CORR 91 - angle_coeff @angle:n-cc-n2 harmonic 74.78 114.48 # SOURCE4 15 2.3208 - angle_coeff @angle:n-cc-na harmonic 70.47 122.14 # CORR 59 - angle_coeff @angle:n-cc-nc harmonic 69.35 125.66 # CORR 64 - angle_coeff @angle:n-cc-nd harmonic 71.12 122.98 # CORR 229 - angle_coeff @angle:n-cc-nh harmonic 72.22 116.87 # CORR 79 - angle_coeff @angle:no-cc-os harmonic 71.01 117.59 # SOURCE4 62 0.2199 - angle_coeff @angle:no-cc-ss harmonic 63.76 121.10 # SOURCE4 10 0.0957 - angle_coeff @angle:n-cc-ss harmonic 63.75 123.03 # CORR 45 - angle_coeff @angle:c-c-o harmonic 67.16 120.99 # SOURCE4 233 2.0333 - angle_coeff @angle:c-c-oh harmonic 68.20 113.23 # SOURCE3 5 0.5615 - angle_coeff @angle:c-c-os harmonic 68.18 111.39 # SOURCE4 14 0.4038 - angle_coeff @angle:os-cc-ss harmonic 61.99 132.01 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-cc-ss harmonic 62.44 121.37 # CORR 22 - angle_coeff @angle:ss-cc-sy harmonic 61.51 121.70 # CORR 39 - angle_coeff @angle:cx-c-cx harmonic 85.45 64.60 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-c-n harmonic 68.69 114.49 # SOURCE4 23 1.4914 - angle_coeff @angle:cx-c-o harmonic 68.88 122.82 # SOURCE4 97 2.2075 - angle_coeff @angle:cx-c-oh harmonic 70.49 112.32 # SOURCE4 10 0.6413 - angle_coeff @angle:cx-c-os harmonic 70.06 111.48 # SOURCE4 16 1.3998 - angle_coeff @angle:cy-c-cy harmonic 70.14 90.55 # SOURCE2 2 2.4500 - angle_coeff @angle:cy-c-n harmonic 75.43 91.54 # SOURCE4 249 0.5104 - angle_coeff @angle:cy-c-o harmonic 64.27 135.04 # SOURCE4 253 1.3450 - angle_coeff @angle:cy-c-oh harmonic 69.09 112.48 # SOURCE4 5 1.0793 - angle_coeff @angle:cy-c-os harmonic 74.55 94.89 # SOURCE4 8 0.6016 - angle_coeff @angle:c2-cd-c3 harmonic 63.27 126.11 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-cd-ca harmonic 65.34 124.66 # CORR 16 - angle_coeff @angle:c2-cd-cc harmonic 69.09 117.02 # SOURCE3 2 same_as_c2-cc-cd - angle_coeff @angle:c2-cd-cd harmonic 66.24 121.77 # CORR 32 - angle_coeff @angle:c2-cd-ha harmonic 48.69 122.72 # SOURCE3 2 same_as_c2-cc-ha - angle_coeff @angle:c2-cd-n harmonic 67.74 126.90 # SOURCE3 1 same_as_c2-cc-n - angle_coeff @angle:c2-cd-os harmonic 70.10 120.79 # CORR 13 - angle_coeff @angle:c3-cd-ca harmonic 61.96 125.89 # CORR 127 - angle_coeff @angle:c3-cd-cc harmonic 64.81 119.45 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cd-cd harmonic 64.66 115.97 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cd-ce harmonic 65.34 117.84 # CORR 2 - angle_coeff @angle:c3-cd-ha harmonic 45.11 121.52 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cd-n2 harmonic 65.80 126.87 # CORR 9 - angle_coeff @angle:c3-cd-n harmonic 66.33 119.11 # CORR 68 - angle_coeff @angle:c3-cd-na harmonic 65.50 122.78 # CORR 632 - angle_coeff @angle:c3-cd-nc harmonic 66.32 122.13 # CORR 475 - angle_coeff @angle:c3-cd-nd harmonic 65.90 120.94 # CORR 309 - angle_coeff @angle:c3-cd-os harmonic 67.54 116.88 # CORR 203 - angle_coeff @angle:c3-cd-ss harmonic 61.21 121.66 # CORR 171 - angle_coeff @angle:ca-cd-cc harmonic 68.23 113.51 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cd-cd harmonic 67.66 111.04 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cd-ce harmonic 65.09 125.10 # SOURCE4 9 1.9265 - angle_coeff @angle:ca-cd-h4 harmonic 45.57 128.66 # SOURCE3 10 3.1167 - angle_coeff @angle:ca-cd-ha harmonic 46.40 124.04 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cd-n harmonic 68.46 117.67 # CORR 18 - angle_coeff @angle:ca-cd-na harmonic 67.03 123.45 # SOURCE4 39 1.9138 - angle_coeff @angle:ca-cd-nc harmonic 67.92 123.02 # CORR 188 - angle_coeff @angle:ca-cd-nd harmonic 67.69 120.67 # CORR 162 - angle_coeff @angle:ca-cd-oh harmonic 69.61 117.71 # CORR 21 - angle_coeff @angle:ca-cd-os harmonic 69.82 115.16 # CORR 134 - angle_coeff @angle:ca-cd-ss harmonic 62.30 120.51 # CORR 43 - angle_coeff @angle:c-cd-c2 harmonic 65.60 120.92 # CORR 22 - angle_coeff @angle:c-cd-c3 harmonic 63.60 117.42 # CORR 126 - angle_coeff @angle:c-cd-c harmonic 63.42 121.17 # CORR 64 - angle_coeff @angle:c-cd-ca harmonic 63.55 122.95 # SOURCE3 1 same_as_c-cc-ca - angle_coeff @angle:c-cd-cc harmonic 65.25 121.42 # CORR 1708 - angle_coeff @angle:cc-cd-cc harmonic 67.89 120.23 # CORR 133 - angle_coeff @angle:cc-cd-cd harmonic 68.16 114.19 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cd-cf harmonic 63.67 128.41 # CORR 210 - angle_coeff @angle:cc-cd-ch harmonic 64.92 126.05 # SOURCE4 30 1.4695 - angle_coeff @angle:cc-cd-cl harmonic 57.46 123.70 # CORR 62 - angle_coeff @angle:cc-cd-cy harmonic 63.93 122.13 # SOURCE4 10 0.8509 - angle_coeff @angle:c-cd-cd harmonic 63.72 122.69 # SOURCE3 2 0.0000 - angle_coeff @angle:c-cd-cf harmonic 63.20 122.73 # CORR 10 - angle_coeff @angle:cc-cd-h4 harmonic 47.19 129.11 # SOURCE3 418 3.1355 - angle_coeff @angle:cc-cd-ha harmonic 48.35 122.89 # SOURCE3 584 2.9334 - angle_coeff @angle:c-cd-cl harmonic 58.39 116.05 # CORR 24 - angle_coeff @angle:cc-cd-n harmonic 70.72 115.52 # SOURCE3 52 1.3322 - angle_coeff @angle:cc-cd-na harmonic 72.91 109.42 # SOURCE3 265 2.6051 - angle_coeff @angle:cc-cd-nc harmonic 69.42 123.82 # SOURCE4 14 0.3678 - angle_coeff @angle:cc-cd-nd harmonic 72.01 111.75 # CORR 1101 - angle_coeff @angle:cc-cd-nh harmonic 68.69 123.89 # CORR 106 - angle_coeff @angle:cc-cd-oh harmonic 69.56 123.89 # CORR 106 - angle_coeff @angle:cc-cd-os harmonic 69.96 120.30 # SOURCE3 64 5.4354 - angle_coeff @angle:cc-cd-ss harmonic 65.44 111.55 # CORR 884 - angle_coeff @angle:cc-cd-sy harmonic 60.54 124.91 # CORR 41 - angle_coeff @angle:cd-cd-cd harmonic 67.88 110.70 # SOURCE3 54 3.4091 - angle_coeff @angle:cd-cd-ce harmonic 65.88 122.59 # CORR 39 - angle_coeff @angle:cd-cd-cf harmonic 62.78 127.20 # CORR 42 - angle_coeff @angle:cd-cd-ch harmonic 63.63 126.15 # CORR 27 - angle_coeff @angle:cd-cd-cy harmonic 63.17 120.93 # SOURCE4 6 1.2205 - angle_coeff @angle:cd-cd-h4 harmonic 45.56 129.47 # SOURCE3 171 2.2734 - angle_coeff @angle:cd-cd-ha harmonic 47.14 120.86 # CORR 1751 - angle_coeff @angle:cd-cd-n2 harmonic 69.48 121.15 # CORR 12 - angle_coeff @angle:cd-cd-n harmonic 67.95 119.89 # SOURCE3 36 0.2095 - angle_coeff @angle:cd-cd-na harmonic 72.21 106.80 # SOURCE3 33 same_as_cc-cc-na - angle_coeff @angle:cd-cd-nc harmonic 71.15 112.56 # SOURCE3 141 4.2871 - angle_coeff @angle:cd-cd-nd harmonic 67.53 121.69 # CORR 105 - angle_coeff @angle:cd-cd-nh harmonic 68.41 119.51 # CORR 228 - angle_coeff @angle:cd-cd-oh harmonic 68.53 121.96 # CORR 27 - angle_coeff @angle:cd-cd-os harmonic 69.34 117.23 # CORR 211 - angle_coeff @angle:cd-cd-pc harmonic 80.79 115.36 # SOURCE3 84 3.2889 - angle_coeff @angle:cd-cd-ss harmonic 62.45 120.12 # CORR 31 - angle_coeff @angle:ce-cd-nd harmonic 68.22 124.90 # SOURCE4 5 2.3975 - angle_coeff @angle:cf-cd-na harmonic 66.32 124.22 # CORR 48 - angle_coeff @angle:cf-cd-nc harmonic 67.80 121.51 # CORR 37 - angle_coeff @angle:cf-cd-nd harmonic 67.01 121.29 # CORR 37 - angle_coeff @angle:cf-cd-os harmonic 68.17 119.03 # CORR 66 - angle_coeff @angle:cf-cd-ss harmonic 61.83 121.44 # CORR 38 - angle_coeff @angle:c-cd-h4 harmonic 46.77 118.19 # SOURCE4 8 0.2226 - angle_coeff @angle:c-cd-ha harmonic 46.99 117.02 # SOURCE3 56 1.9713 - angle_coeff @angle:cl-cd-nc harmonic 59.35 122.97 # CORR 6 - angle_coeff @angle:c-cd-n2 harmonic 68.54 120.89 # CORR 2 - angle_coeff @angle:c-cd-n harmonic 68.11 116.32 # CORR 21 - angle_coeff @angle:c-cd-nc harmonic 67.50 121.67 # CORR 47 - angle_coeff @angle:c-cd-nd harmonic 66.19 123.47 # CORR 24 - angle_coeff @angle:c-cd-oh harmonic 70.04 113.64 # CORR 53 - angle_coeff @angle:c-cd-os harmonic 67.83 119.39 # CORR 78 - angle_coeff @angle:h4-cd-n harmonic 50.39 117.62 # SOURCE3 53 0.9721 - angle_coeff @angle:h4-cd-na harmonic 50.22 119.66 # SOURCE3 294 2.4702 - angle_coeff @angle:h4-cd-nc harmonic 51.39 119.11 # SOURCE3 135 1.6946 - angle_coeff @angle:h4-cd-nd harmonic 50.00 120.03 # SOURCE3 16 2.3863 - angle_coeff @angle:h4-cd-os harmonic 52.27 111.89 # SOURCE3 61 2.3500 - angle_coeff @angle:h4-cd-ss harmonic 42.95 117.75 # SOURCE3 40 3.1156 - angle_coeff @angle:h5-cd-n harmonic 50.84 115.72 # CORR 20 - angle_coeff @angle:h5-cd-na harmonic 49.76 122.10 # SOURCE3 16 1.4626 - angle_coeff @angle:h5-cd-nc harmonic 50.13 125.38 # SOURCE3 40 2.2157 - angle_coeff @angle:h5-cd-nd harmonic 49.29 123.70 # SOURCE3 6 0.3547 - angle_coeff @angle:h5-cd-os harmonic 51.30 116.33 # SOURCE3 12 3.2919 - angle_coeff @angle:h5-cd-ss harmonic 42.19 122.00 # SOURCE3 6 0.7237 - angle_coeff @angle:ha-cd-na harmonic 49.82 121.50 # SOURCE2 1 same_as_ha-cc-na - angle_coeff @angle:ha-cd-nc harmonic 51.41 118.88 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cd-nd harmonic 50.73 116.54 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cd-os harmonic 52.49 110.86 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cd-pc harmonic 53.59 121.76 # SOURCE3 84 2.2216 - angle_coeff @angle:ha-cd-ss harmonic 42.26 121.64 # SOURCE2 5 same_as_ha-cc-ss - angle_coeff @angle:na-cd-nc harmonic 74.78 112.02 # SOURCE3 17 2.2434 - angle_coeff @angle:na-cd-nd harmonic 70.72 121.62 # CORR 231 - angle_coeff @angle:na-cd-nh harmonic 72.43 116.98 # SOURCE4 46 1.4937 - angle_coeff @angle:na-cd-ss harmonic 67.07 111.46 # SOURCE4 20 0.8600 - angle_coeff @angle:nc-cd-nd harmonic 73.35 115.96 # CORR 222 - angle_coeff @angle:nc-cd-nh harmonic 72.41 120.11 # SOURCE3 5 0.9313 - angle_coeff @angle:nc-cd-oh harmonic 72.93 121.54 # CORR 22 - angle_coeff @angle:nc-cd-os harmonic 73.85 116.29 # CORR 209 - angle_coeff @angle:nc-cd-ss harmonic 66.51 114.51 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cd-nd harmonic 69.47 125.58 # SOURCE4 13 0.4672 - angle_coeff @angle:nd-cd-nh harmonic 72.33 116.85 # CORR 35 - angle_coeff @angle:nd-cd-ss harmonic 64.63 119.86 # SOURCE3 2 same_as_nc-cc-ss - angle_coeff @angle:nh-cd-nh harmonic 72.93 115.96 # SOURCE3 1 same_as_nh-cc-nh - angle_coeff @angle:nh-cd-os harmonic 72.96 116.69 # CORR 25 - angle_coeff @angle:nh-cd-ss harmonic 64.19 121.94 # CORR 91 - angle_coeff @angle:n-cd-na harmonic 70.47 122.14 # CORR 59 - angle_coeff @angle:n-cd-nc harmonic 71.12 122.98 # CORR 229 - angle_coeff @angle:n-cd-nd harmonic 69.35 125.66 # CORR 64 - angle_coeff @angle:n-cd-nh harmonic 72.22 116.87 # CORR 79 - angle_coeff @angle:n-cd-ss harmonic 63.75 123.03 # CORR 45 - angle_coeff @angle:oh-cd-os harmonic 75.54 111.61 # SOURCE4 6 1.1909 - angle_coeff @angle:os-cd-ss harmonic 61.99 132.01 # SOURCE3 1 same_as_os-cc-ss - angle_coeff @angle:ss-cd-ss harmonic 62.44 121.37 # CORR 22 - angle_coeff @angle:ss-cd-sy harmonic 61.51 121.70 # CORR 39 - angle_coeff @angle:c2-ce-c3 harmonic 64.30 122.89 # SOURCE3 7 1.0449 - angle_coeff @angle:c2-ce-ca harmonic 65.16 123.08 # SOURCE3 6 2.1589 - angle_coeff @angle:c2-ce-cc harmonic 65.62 123.27 # CORR 72 - angle_coeff @angle:c2-ce-ce harmonic 65.73 123.08 # SOURCE3 12 0.6518 - angle_coeff @angle:c2-ce-cg harmonic 66.66 121.67 # CORR 21 - angle_coeff @angle:c2-ce-cl harmonic 57.87 119.51 # SOURCE4 24 1.4963 - angle_coeff @angle:c2-ce-h4 harmonic 48.64 125.58 # SOURCE4 11 0.9381 - angle_coeff @angle:c2-ce-ha harmonic 49.56 121.10 # SOURCE3 46 2.4054 - angle_coeff @angle:c2-ce-n1 harmonic 72.67 117.85 # SOURCE4 7 0.3180 - angle_coeff @angle:c2-ce-n2 harmonic 70.34 128.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ce-na harmonic 69.29 119.19 # SOURCE4 5 0.8452 - angle_coeff @angle:c2-ce-ne harmonic 69.73 118.32 # SOURCE3 7 1.0468 - angle_coeff @angle:c2-ce-oh harmonic 70.32 123.78 # SOURCE4 10 1.8182 - angle_coeff @angle:c2-ce-p2 harmonic 77.91 118.24 # SOURCE3 1 - angle_coeff @angle:c2-ce-pe harmonic 77.59 118.76 # SOURCE3 8 2.3984 - angle_coeff @angle:c2-ce-px harmonic 77.17 119.72 # SOURCE3 6 0.5213 - angle_coeff @angle:c2-ce-py harmonic 77.39 122.13 # SOURCE3 5 3.1367 - angle_coeff @angle:c2-ce-sx harmonic 61.64 119.87 # SOURCE3 5 0.8557 - angle_coeff @angle:c2-ce-sy harmonic 61.96 120.35 # SOURCE3 5 0.5401 - angle_coeff @angle:c3-ce-ca harmonic 62.76 119.28 # CORR 178 - angle_coeff @angle:c3-ce-cc harmonic 63.42 118.22 # CORR 39 - angle_coeff @angle:c3-ce-ce harmonic 63.80 116.99 # CORR 244 - angle_coeff @angle:c3-ce-cf harmonic 64.52 122.11 # CORR 221 - angle_coeff @angle:c3-ce-cg harmonic 63.79 118.48 # SOURCE4 8 1.4756 - angle_coeff @angle:c3-ce-n2 harmonic 66.92 122.70 # CORR 81 - angle_coeff @angle:c3-ce-nf harmonic 67.26 120.75 # SOURCE4 6 2.1938 - angle_coeff @angle:c3-ce-nh harmonic 65.76 119.90 # SOURCE4 5 0.9634 - angle_coeff @angle:ca-ce-ca harmonic 63.94 117.58 # CORR 112 - angle_coeff @angle:ca-ce-cc harmonic 64.21 118.06 # CORR 17 - angle_coeff @angle:ca-ce-ce harmonic 63.84 119.62 # SOURCE4 14 1.9171 - angle_coeff @angle:ca-ce-cf harmonic 64.07 127.39 # CORR 318 - angle_coeff @angle:ca-ce-cl harmonic 57.99 114.22 # SOURCE4 6 1.3164 - angle_coeff @angle:ca-ce-h4 harmonic 46.71 116.86 # SOURCE4 74 0.9179 - angle_coeff @angle:ca-ce-ha harmonic 47.07 115.16 # CORR 345 - angle_coeff @angle:ca-ce-n2 harmonic 68.51 120.72 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ce-nf harmonic 67.74 122.66 # CORR 22 - angle_coeff @angle:ca-ce-nh harmonic 67.87 115.51 # SOURCE4 93 0.9284 - angle_coeff @angle:ca-ce-oh harmonic 68.85 116.37 # CORR 11 - angle_coeff @angle:ca-ce-os harmonic 68.60 115.58 # SOURCE4 8 1.0735 - angle_coeff @angle:ca-ce-ss harmonic 61.21 117.73 # SOURCE4 5 1.1596 - angle_coeff @angle:c-ce-c2 harmonic 65.82 120.42 # SOURCE3 13 1.8877 - angle_coeff @angle:c-ce-c3 harmonic 63.35 116.92 # CORR 188 - angle_coeff @angle:c-ce-c harmonic 62.59 122.38 # CORR 23 - angle_coeff @angle:c-ce-ca harmonic 63.79 117.98 # SOURCE4 8 1.5129 - angle_coeff @angle:cc-ce-cd harmonic 63.28 130.36 # SOURCE4 5 2.3402 - angle_coeff @angle:cc-ce-cf harmonic 64.87 126.20 # CORR 88 - angle_coeff @angle:c-ce-cd harmonic 63.81 126.07 # CORR 2 - angle_coeff @angle:c-ce-ce harmonic 63.46 120.89 # SOURCE4 16 1.8719 - angle_coeff @angle:c-ce-cf harmonic 64.26 126.41 # SOURCE3 2 5.7847 - angle_coeff @angle:c-ce-cg harmonic 64.57 118.32 # SOURCE4 15 1.0595 - angle_coeff @angle:cc-ce-h4 harmonic 47.52 115.40 # SOURCE4 29 0.8744 - angle_coeff @angle:cc-ce-ha harmonic 47.53 115.45 # CORR 113 - angle_coeff @angle:c-ce-cl harmonic 57.67 115.40 # SOURCE4 6 1.0958 - angle_coeff @angle:cc-ce-n2 harmonic 68.94 121.28 # CORR 69 - angle_coeff @angle:cc-ce-nh harmonic 67.31 119.17 # SOURCE4 8 2.1378 - angle_coeff @angle:c-ce-cy harmonic 72.72 88.22 # SOURCE4 19 0.3234 - angle_coeff @angle:cd-ce-ce harmonic 64.81 124.49 # CORR 12 - angle_coeff @angle:cd-ce-ha harmonic 49.97 115.48 # CORR 39 - angle_coeff @angle:ce-ce-ce harmonic 64.55 118.74 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ce-cf harmonic 65.46 124.19 # CORR 341 - angle_coeff @angle:ce-ce-cl harmonic 57.29 117.93 # SOURCE4 12 0.2639 - angle_coeff @angle:ce-ce-h4 harmonic 47.06 117.97 # CORR 19 - angle_coeff @angle:ce-ce-ha harmonic 47.50 115.90 # SOURCE3 12 0.4670 - angle_coeff @angle:ce-ce-n1 harmonic 66.79 127.15 # CORR 4 - angle_coeff @angle:ce-ce-n2 harmonic 69.57 119.33 # CORR 13 - angle_coeff @angle:ce-ce-oh harmonic 69.29 116.89 # SOURCE4 11 2.0380 - angle_coeff @angle:cf-ce-cg harmonic 66.10 123.79 # CORR 41 - angle_coeff @angle:cf-ce-cy harmonic 60.53 137.74 # SOURCE4 13 0.3952 - angle_coeff @angle:cf-ce-h4 harmonic 49.02 123.76 # SOURCE4 5 1.0909 - angle_coeff @angle:cf-ce-ha harmonic 50.21 118.12 # CORR 655 - angle_coeff @angle:cf-ce-n1 harmonic 72.03 120.03 # SOURCE4 6 1.9451 - angle_coeff @angle:cf-ce-n harmonic 72.60 108.25 # CORR 64 - angle_coeff @angle:cf-ce-nh harmonic 69.48 121.52 # SOURCE4 12 2.0106 - angle_coeff @angle:cf-ce-oh harmonic 70.92 121.78 # CORR 24 - angle_coeff @angle:cg-ce-cg harmonic 65.58 118.26 # CORR 7 - angle_coeff @angle:cg-ce-ha harmonic 47.93 116.54 # CORR 18 - angle_coeff @angle:cg-ce-n1 harmonic 69.49 119.50 # CORR 2 - angle_coeff @angle:cg-ce-n2 harmonic 69.59 121.43 # SOURCE4 6 0.8382 - angle_coeff @angle:c-ce-ha harmonic 46.59 117.26 # SOURCE3 11 2.7158 - angle_coeff @angle:c-ce-n harmonic 66.20 118.62 # CORR 137 - angle_coeff @angle:c-ce-nh harmonic 67.79 115.62 # CORR 19 - angle_coeff @angle:c-ce-oh harmonic 68.34 117.92 # SOURCE4 5 1.4580 - angle_coeff @angle:c-ce-os harmonic 69.09 113.78 # SOURCE4 21 1.8258 - angle_coeff @angle:h4-ce-n1 harmonic 52.58 116.36 # SOURCE4 7 0.2182 - angle_coeff @angle:h4-ce-n2 harmonic 52.36 121.58 # CORR 116 - angle_coeff @angle:h4-ce-ne harmonic 49.72 115.81 # SOURCE4 7 1.9836 - angle_coeff @angle:ha-ce-n1 harmonic 52.70 115.96 # CORR 4 - angle_coeff @angle:ha-ce-n2 harmonic 52.85 119.51 # SOURCE3 2 0.4623 - angle_coeff @angle:ha-ce-ne harmonic 49.16 118.59 # SOURCE3 5 1.1113 - angle_coeff @angle:ha-ce-nh harmonic 50.62 114.99 # CORR 2 - angle_coeff @angle:ha-ce-p2 harmonic 51.40 120.11 # SOURCE3 1 - angle_coeff @angle:ha-ce-pe harmonic 51.44 119.33 # SOURCE3 6 0.8966 - angle_coeff @angle:ha-ce-px harmonic 51.66 117.90 # SOURCE3 6 0.1809 - angle_coeff @angle:ha-ce-py harmonic 52.32 118.72 # SOURCE3 3 0.3064 - angle_coeff @angle:ha-ce-sx harmonic 41.85 115.45 # SOURCE3 3 0.6640 - angle_coeff @angle:ha-ce-sy harmonic 42.34 114.86 # SOURCE3 3 0.4717 - angle_coeff @angle:n2-ce-nh harmonic 71.56 124.96 # CORR 92 - angle_coeff @angle:n2-ce-os harmonic 74.58 118.13 # SOURCE4 6 0.1367 - angle_coeff @angle:n2-ce-ss harmonic 64.40 117.23 # SOURCE4 6 2.0518 - angle_coeff @angle:ne-ce-ne harmonic 68.07 123.87 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-ce-nh harmonic 71.89 112.91 # SOURCE4 12 1.1263 - angle_coeff @angle:nf-ce-nh harmonic 73.31 118.13 # SOURCE4 6 0.5842 - angle_coeff @angle:pe-ce-pe harmonic 92.40 129.79 # SOURCE3 1 0.0000 - angle_coeff @angle:py-ce-py harmonic 102.62 108.06 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-ce-sx harmonic 60.61 120.32 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-ce-sy harmonic 61.21 119.97 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cf-c3 harmonic 64.30 122.89 # SOURCE3 7 same_as_c2-ce-c3 - angle_coeff @angle:c2-cf-ca harmonic 65.16 123.08 # SOURCE3 6 same_as_c2-ce-ca - angle_coeff @angle:c2-cf-cd harmonic 65.62 123.27 # CORR 72 - angle_coeff @angle:c2-cf-cf harmonic 65.73 123.08 # SOURCE3 12 same_as_c2-ce-ce - angle_coeff @angle:c2-cf-ch harmonic 66.66 121.67 # CORR 21 - angle_coeff @angle:c2-cf-ha harmonic 49.56 121.10 # SOURCE3 46 same_as_c2-ce-ha - angle_coeff @angle:c2-cf-n2 harmonic 70.34 128.70 # SOURCE3 1 same_as_c2-ce-n2 - angle_coeff @angle:c2-cf-nf harmonic 69.73 118.32 # SOURCE3 7 same_as_c2-ce-ne - angle_coeff @angle:c2-cf-p2 harmonic 77.91 118.24 # SOURCE3 1 same_as_c2-ce-p2 - angle_coeff @angle:c2-cf-pf harmonic 77.59 118.76 # SOURCE3 8 same_as_c2-ce-pe - angle_coeff @angle:c2-cf-px harmonic 77.17 119.72 # SOURCE3 6 same_as_c2-ce-px - angle_coeff @angle:c2-cf-py harmonic 77.39 122.13 # SOURCE3 5 same_as_c2-ce-py - angle_coeff @angle:c2-cf-sx harmonic 61.64 119.87 # SOURCE3 5 same_as_c2-ce-sx - angle_coeff @angle:c2-cf-sy harmonic 61.96 120.35 # SOURCE3 5 same_as_c2-ce-sy - angle_coeff @angle:c3-cf-ca harmonic 62.76 119.28 # CORR 178 - angle_coeff @angle:c3-cf-cd harmonic 63.42 118.22 # CORR 39 - angle_coeff @angle:c3-cf-ce harmonic 64.52 122.11 # CORR 221 - angle_coeff @angle:c3-cf-cf harmonic 63.80 116.99 # CORR 244 - angle_coeff @angle:c3-cf-n2 harmonic 66.92 122.70 # CORR 81 - angle_coeff @angle:ca-cf-ca harmonic 63.94 117.58 # CORR 112 - angle_coeff @angle:ca-cf-cc harmonic 62.70 130.80 # SOURCE4 12 1.2696 - angle_coeff @angle:ca-cf-cd harmonic 64.21 118.06 # CORR 17 - angle_coeff @angle:ca-cf-ce harmonic 64.07 127.39 # CORR 318 - angle_coeff @angle:ca-cf-ha harmonic 47.07 115.16 # CORR 345 - angle_coeff @angle:ca-cf-n2 harmonic 68.51 120.72 # SOURCE3 1 same_as_ca-ce-n2 - angle_coeff @angle:ca-cf-ne harmonic 67.74 122.66 # CORR 22 - angle_coeff @angle:ca-cf-oh harmonic 68.85 116.37 # CORR 11 - angle_coeff @angle:c-cf-c2 harmonic 65.82 120.42 # SOURCE3 13 same_as_c-ce-c2 - angle_coeff @angle:c-cf-c3 harmonic 63.35 116.92 # CORR 188 - angle_coeff @angle:c-cf-c harmonic 62.59 122.38 # CORR 23 - angle_coeff @angle:c-cf-cc harmonic 63.81 126.07 # CORR 2 - angle_coeff @angle:cc-cf-cf harmonic 64.81 124.49 # CORR 12 - angle_coeff @angle:c-cf-cd harmonic 64.25 117.76 # SOURCE4 10 1.2451 - angle_coeff @angle:c-cf-ce harmonic 64.26 126.41 # SOURCE3 2 same_as_c-ce-cf - angle_coeff @angle:cc-cf-ha harmonic 49.97 115.48 # CORR 39 - angle_coeff @angle:cd-cf-ce harmonic 64.87 126.20 # CORR 88 - angle_coeff @angle:cd-cf-ha harmonic 47.53 115.45 # CORR 113 - angle_coeff @angle:cd-cf-n2 harmonic 68.94 121.28 # CORR 69 - angle_coeff @angle:ce-cf-cf harmonic 65.46 124.19 # CORR 341 - angle_coeff @angle:ce-cf-ch harmonic 66.10 123.79 # CORR 41 - angle_coeff @angle:ce-cf-ha harmonic 50.21 118.12 # CORR 655 - angle_coeff @angle:ce-cf-n harmonic 72.60 108.25 # CORR 64 - angle_coeff @angle:ce-cf-oh harmonic 70.92 121.78 # CORR 24 - angle_coeff @angle:cf-cf-cf harmonic 64.55 118.74 # SOURCE3 1 same_as_ce-ce-ce - angle_coeff @angle:cf-cf-h4 harmonic 47.06 117.97 # CORR 19 - angle_coeff @angle:cf-cf-ha harmonic 47.50 115.90 # SOURCE3 12 0.4670 - angle_coeff @angle:cf-cf-n1 harmonic 66.79 127.15 # CORR 4 - angle_coeff @angle:cf-cf-n2 harmonic 69.57 119.33 # CORR 13 - angle_coeff @angle:c-cf-ha harmonic 46.59 117.26 # SOURCE3 11 2.7158 - angle_coeff @angle:ch-cf-ch harmonic 65.58 118.26 # CORR 7 - angle_coeff @angle:ch-cf-ha harmonic 47.93 116.54 # CORR 18 - angle_coeff @angle:ch-cf-n1 harmonic 69.49 119.50 # CORR 2 - angle_coeff @angle:c-cf-n2 harmonic 70.16 114.88 # SOURCE4 5 1.3647 - angle_coeff @angle:c-cf-n harmonic 66.20 118.62 # CORR 137 - angle_coeff @angle:c-cf-nh harmonic 67.79 115.62 # CORR 19 - angle_coeff @angle:f-c-f harmonic 72.22 107.35 # SOURCE2 2 0.2500 - angle_coeff @angle:h4-cf-n2 harmonic 52.36 121.58 # CORR 116 - angle_coeff @angle:h4-cf-ne harmonic 52.29 120.21 # SOURCE4 6 0.8104 - angle_coeff @angle:ha-cf-n1 harmonic 52.70 115.96 # CORR 4 - angle_coeff @angle:ha-cf-n2 harmonic 52.85 119.51 # SOURCE3 2 same_as_ha-ce-n2 - angle_coeff @angle:ha-cf-nf harmonic 49.16 118.59 # SOURCE3 5 same_as_ha-ce-ne - angle_coeff @angle:ha-cf-nh harmonic 50.62 114.99 # CORR 2 - angle_coeff @angle:ha-cf-p2 harmonic 51.40 120.11 # SOURCE3 1 same_as_ha-ce-p2 - angle_coeff @angle:ha-cf-pf harmonic 51.44 119.33 # SOURCE3 6 same_as_ha-ce-pe - angle_coeff @angle:ha-cf-px harmonic 51.66 117.90 # SOURCE3 6 same_as_ha-ce-px - angle_coeff @angle:ha-cf-py harmonic 52.32 118.72 # SOURCE3 3 same_as_ha-ce-py - angle_coeff @angle:ha-cf-sx harmonic 41.85 115.45 # SOURCE3 3 same_as_ha-ce-sx - angle_coeff @angle:ha-cf-sy harmonic 42.34 114.86 # SOURCE3 3 same_as_ha-ce-sy - angle_coeff @angle:n2-cf-nh harmonic 71.56 124.96 # CORR 92 - angle_coeff @angle:nf-cf-nf harmonic 68.07 123.87 # SOURCE3 1 same_as_ne-ce-ne - angle_coeff @angle:f-c-o harmonic 73.21 123.44 # SOURCE3 1 - angle_coeff @angle:pf-cf-pf harmonic 92.40 129.79 # SOURCE3 1 same_as_pe-ce-pe - angle_coeff @angle:py-cf-py harmonic 102.62 108.06 # SOURCE3 1 same_as_py-ce-py - angle_coeff @angle:f-c-s harmonic 63.41 124.00 # SOURCE2 1 0.0000 - angle_coeff @angle:sx-cf-sx harmonic 60.61 120.32 # SOURCE3 1 same_as_sx-ce-sx - angle_coeff @angle:sy-cf-sy harmonic 61.21 119.97 # SOURCE3 1 same_as_sy-ce-sy - angle_coeff @angle:c1-cg-ca harmonic 56.52 179.52 # CORR 19 - angle_coeff @angle:c1-cg-cc harmonic 56.97 178.60 # SOURCE4 6 0.3822 - angle_coeff @angle:c1-cg-ce harmonic 56.95 178.05 # CORR 7 - angle_coeff @angle:c1-cg-cg harmonic 58.17 179.70 # CORR 18 - angle_coeff @angle:c1-cg-ne harmonic 62.73 170.02 # SOURCE3 4 1.1724 - angle_coeff @angle:c1-cg-pe harmonic 71.80 173.29 # SOURCE3 11 4.9305 - angle_coeff @angle:ca-cg-ch harmonic 56.91 179.64 # CORR 13 - angle_coeff @angle:ca-cg-n1 harmonic 58.93 179.43 # CORR 103 - angle_coeff @angle:c-cg-c1 harmonic 56.19 179.14 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-cg-n1 harmonic 59.43 178.54 # CORR 50 - angle_coeff @angle:ce-cg-ch harmonic 57.39 177.94 # CORR 17 - angle_coeff @angle:ce-cg-n1 harmonic 59.39 177.97 # CORR 67 - angle_coeff @angle:n1-cg-ne harmonic 64.98 174.44 # CORR 17 - angle_coeff @angle:h4-c-o harmonic 54.28 120.93 # SOURCE4 129 0.5769 - angle_coeff @angle:h5-c-n harmonic 52.39 112.19 # SOURCE4 33 0.4220 - angle_coeff @angle:h5-c-o harmonic 53.89 123.26 # SOURCE4 38 0.4806 - angle_coeff @angle:ha-c-ha harmonic 37.86 115.61 # SOURCE3 4 0.0458 - angle_coeff @angle:ha-c-i harmonic 36.71 110.58 # SOURCE3 1 0.0000 - angle_coeff @angle:ha-c-n harmonic 52.40 112.37 # SOURCE3 4 0.6424 - angle_coeff @angle:ha-c-o harmonic 54.27 121.94 # SOURCE3 51 2.3235 - angle_coeff @angle:ha-c-oh harmonic 53.97 111.82 # SOURCE3 4 1.9375 - angle_coeff @angle:ha-c-os harmonic 53.24 110.34 # SOURCE3 8 1.9344 - angle_coeff @angle:ha-c-s harmonic 44.27 119.56 # SOURCE3 3 0.7586 - angle_coeff @angle:c1-ch-ca harmonic 56.52 179.52 # CORR 19 - angle_coeff @angle:c1-ch-cf harmonic 56.95 178.05 # CORR 7 - angle_coeff @angle:c1-ch-ch harmonic 58.17 179.70 # CORR 18 - angle_coeff @angle:c1-ch-nf harmonic 62.73 170.02 # SOURCE3 4 same_as_c1-cg-ne - angle_coeff @angle:c1-ch-pf harmonic 71.80 173.29 # SOURCE3 11 same_as_c1-cg-pe - angle_coeff @angle:ca-ch-cg harmonic 56.91 179.64 # CORR 13 - angle_coeff @angle:ca-ch-n1 harmonic 58.93 179.43 # CORR 103 - angle_coeff @angle:c-ch-c1 harmonic 56.19 179.14 # SOURCE3 2 same_as_c-cg-c1 - angle_coeff @angle:cd-ch-n1 harmonic 59.43 178.54 # CORR 50 - angle_coeff @angle:cf-ch-cg harmonic 57.39 177.94 # CORR 17 - angle_coeff @angle:cf-ch-n1 harmonic 59.39 177.97 # CORR 67 - angle_coeff @angle:cg-ch-ch harmonic 58.68 179.67 # SOURCE4 7 0.1439 - angle_coeff @angle:n1-ch-nf harmonic 64.98 174.44 # CORR 17 - angle_coeff @angle:i-c-i harmonic 59.79 116.45 # SOURCE3 1 0.0000 - angle_coeff @angle:i-c-o harmonic 55.51 122.02 # SOURCE3 4 1.2961 - angle_coeff @angle:f-cl-f harmonic 0.00 87.50 # SOURCE2 1 estimated_force_constant - angle_coeff @angle:n2-c-n2 harmonic 71.83 110.31 # SOURCE3 1 - angle_coeff @angle:n2-c-o harmonic 73.02 122.50 # SOURCE3 1 - angle_coeff @angle:n4-c-n4 harmonic 64.71 114.64 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-c-o harmonic 69.58 118.83 # SOURCE3 4 3.8516 - angle_coeff @angle:nc-c-o harmonic 73.92 122.97 # CORR 121 - angle_coeff @angle:nd-c-o harmonic 73.92 122.97 # CORR 121 - angle_coeff @angle:ne-c-ne harmonic 73.21 110.31 # CORR 2 - angle_coeff @angle:ne-c-o harmonic 72.96 125.91 # CORR 42 - angle_coeff @angle:nf-c-nf harmonic 73.21 110.31 # CORR 2 - angle_coeff @angle:nf-c-o harmonic 72.96 125.91 # CORR 42 - angle_coeff @angle:n-c-n harmonic 74.80 113.38 # SOURCE4 635 1.4358 - angle_coeff @angle:n-c-nc harmonic 72.35 117.05 # CORR 77 - angle_coeff @angle:n-c-nd harmonic 72.35 117.05 # CORR 77 - angle_coeff @angle:n-c-ne harmonic 74.43 110.37 # SOURCE4 10 1.7492 - angle_coeff @angle:n-c-o harmonic 75.83 122.03 # SOURCE3 221 2.3565 - angle_coeff @angle:n-c-oh harmonic 76.22 113.63 # SOURCE4 5 1.1209 - angle_coeff @angle:no-c-no harmonic 66.54 109.28 # SOURCE3 1 - angle_coeff @angle:no-c-o harmonic 67.95 125.36 # SOURCE3 1 - angle_coeff @angle:n-c-os harmonic 76.68 109.28 # SOURCE4 318 0.8749 - angle_coeff @angle:n-c-s harmonic 65.73 123.88 # SOURCE3 5 1.2935 - angle_coeff @angle:n-c-sh harmonic 65.61 112.61 # SOURCE4 8 1.2601 - angle_coeff @angle:n-c-ss harmonic 66.85 110.42 # SOURCE4 59 1.5507 - angle_coeff @angle:oh-c-oh harmonic 78.91 110.56 # SOURCE3 2 0.5498 - angle_coeff @angle:oh-c-s harmonic 66.64 123.44 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c-o harmonic 78.17 130.38 # SOURCE4 429 1.0315 - angle_coeff @angle:o-c-oh harmonic 77.38 122.88 # SOURCE3 33 2.1896 - angle_coeff @angle:o-c-os harmonic 75.93 123.33 # SOURCE4 1708 1.0632 - angle_coeff @angle:o-c-p2 harmonic 75.65 123.10 # SOURCE3 1 - angle_coeff @angle:o-c-p3 harmonic 77.08 120.79 # SOURCE3 1 - angle_coeff @angle:o-c-p5 harmonic 77.01 121.20 # SOURCE4 8 1.2117 - angle_coeff @angle:o-c-pe harmonic 75.23 123.02 # SOURCE3 3 0.1404 - angle_coeff @angle:o-c-pf harmonic 75.23 123.02 # SOURCE3 3 same_as_o-c-pe - angle_coeff @angle:o-c-px harmonic 76.75 119.10 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c-py harmonic 77.45 121.71 # SOURCE4 5 0.3133 - angle_coeff @angle:o-c-s4 harmonic 61.24 121.15 # SOURCE3 1 - angle_coeff @angle:o-c-s6 harmonic 61.67 119.45 # SOURCE3 1 - angle_coeff @angle:o-c-s harmonic 68.21 120.44 # SOURCE3 2 0.0000 - angle_coeff @angle:o-c-sh harmonic 64.19 121.41 # SOURCE3 4 1.4052 - angle_coeff @angle:os-c-os harmonic 76.45 111.38 # SOURCE4 12 0.8309 - angle_coeff @angle:o-c-ss harmonic 64.62 122.29 # SOURCE3 7 1.9240 - angle_coeff @angle:os-c-s harmonic 65.82 125.03 # SOURCE4 18 0.9978 - angle_coeff @angle:os-c-ss harmonic 66.30 113.63 # SOURCE4 5 0.7367 - angle_coeff @angle:o-c-sx harmonic 60.75 121.15 # SOURCE3 5 3.6452 - angle_coeff @angle:o-c-sy harmonic 61.88 119.32 # SOURCE3 5 2.4495 - angle_coeff @angle:p2-c-p2 harmonic 94.44 113.75 # SOURCE3 1 - angle_coeff @angle:p3-c-p3 harmonic 93.55 118.04 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-c-py harmonic 107.54 90.08 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c-p5 harmonic 91.43 123.76 # SOURCE3 1 - angle_coeff @angle:ca-cp-ca harmonic 67.11 118.33 # CORR 526 - angle_coeff @angle:ca-cp-cp harmonic 64.09 121.13 # CORR 991 - angle_coeff @angle:ca-cp-na harmonic 68.78 119.43 # SOURCE4 21 0.6591 - angle_coeff @angle:ca-cp-nb harmonic 69.19 121.65 # SOURCE4 63 0.6564 - angle_coeff @angle:cp-cp-cp harmonic 72.20 90.00 # SOURCE3 4 0.0000 - angle_coeff @angle:cp-cp-cq harmonic 62.64 124.47 # CORR 10 - angle_coeff @angle:cp-cp-nb harmonic 68.05 116.60 # SOURCE4 88 1.1887 - angle_coeff @angle:pe-c-pe harmonic 93.89 113.77 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-c-pf harmonic 93.89 113.77 # SOURCE3 1 same_as_pe-c-pe - angle_coeff @angle:nb-cp-nb harmonic 71.31 125.72 # SOURCE4 5 0.6674 - angle_coeff @angle:py-c-py harmonic 92.13 123.80 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-cq-ca harmonic 67.11 118.33 # CORR 526 - angle_coeff @angle:ca-cq-cq harmonic 64.09 121.13 # CORR 991 - angle_coeff @angle:ca-cq-nb harmonic 69.19 121.65 # SOURCE4 63 same as ca-cp-nb - angle_coeff @angle:cp-cq-cq harmonic 62.64 124.47 # CORR 10 - angle_coeff @angle:cq-cq-cq harmonic 72.20 90.00 # SOURCE3 4 0.0000 - angle_coeff @angle:cq-cq-nb harmonic 68.05 116.60 # SOURCE4 88 same as cp-cp-nb - angle_coeff @angle:s4-c-s4 harmonic 61.25 108.81 # SOURCE3 1 - angle_coeff @angle:s6-c-s6 harmonic 59.39 115.75 # SOURCE3 1 - angle_coeff @angle:sh-c-sh harmonic 62.47 115.33 # SOURCE3 1 0.0000 - angle_coeff @angle:s-c-s harmonic 65.01 120.40 # SOURCE3 2 1.2766 - angle_coeff @angle:s-c-sh harmonic 62.29 122.76 # SOURCE4 11 1.5734 - angle_coeff @angle:s-c-ss harmonic 61.88 125.90 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-c-ss harmonic 63.79 113.00 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-c-sx harmonic 60.77 108.80 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-c-sy harmonic 59.54 115.78 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cu-cx harmonic 58.56 148.21 # SOURCE4 6 1.8305 - angle_coeff @angle:c-cu-cu harmonic 94.97 62.60 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cu-cx harmonic 100.97 50.80 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cu-ha harmonic 46.11 147.73 # SOURCE2 3 2.0950 - angle_coeff @angle:cv-cv-cy harmonic 73.28 94.17 # SOURCE3 2 0.0000 - angle_coeff @angle:cv-cv-ha harmonic 47.30 133.70 # SOURCE3 2 0.0000 - angle_coeff @angle:cx-cv-cx harmonic 84.66 63.90 # SOURCE2 1 0.0000 - angle_coeff @angle:cy-cv-ha harmonic 42.89 132.14 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-cx-cx harmonic 63.10 120.66 # SOURCE4 9 0.9067 - angle_coeff @angle:c2-cx-cx harmonic 62.33 120.54 # SOURCE4 51 2.2377 - angle_coeff @angle:c2-cx-h1 harmonic 46.63 115.78 # SOURCE4 8 0.2332 - angle_coeff @angle:c2-cx-hc harmonic 46.77 115.10 # SOURCE4 12 0.7463 - angle_coeff @angle:c2-cx-os harmonic 67.14 116.17 # SOURCE4 14 1.2782 - angle_coeff @angle:c3-cx-c3 harmonic 63.00 114.48 # SOURCE4 46 1.9627 - angle_coeff @angle:c3-cx-cx harmonic 61.82 120.06 # SOURCE4 448 2.1467 - angle_coeff @angle:c3-cx-h1 harmonic 45.87 115.42 # SOURCE4 89 1.1096 - angle_coeff @angle:c3-cx-hc harmonic 46.12 114.16 # SOURCE4 85 1.1118 - angle_coeff @angle:c3-cx-n3 harmonic 64.31 118.50 # SOURCE4 17 2.4897 - angle_coeff @angle:c3-cx-os harmonic 66.57 115.50 # SOURCE4 161 1.3016 - angle_coeff @angle:ca-cx-cx harmonic 61.86 122.18 # SOURCE4 65 1.6898 - angle_coeff @angle:ca-cx-h1 harmonic 46.81 114.57 # SOURCE4 7 0.6498 - angle_coeff @angle:ca-cx-hc harmonic 47.05 113.41 # SOURCE4 18 0.7843 - angle_coeff @angle:ca-cx-oh harmonic 69.25 112.93 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-cx-os harmonic 66.42 118.50 # SOURCE4 6 0.7514 - angle_coeff @angle:c-cx-c3 harmonic 62.91 116.93 # SOURCE4 18 1.8253 - angle_coeff @angle:cc-cx-cx harmonic 62.90 119.31 # CORR 39 - angle_coeff @angle:cc-cx-hc harmonic 47.37 113.84 # SOURCE4 15 0.6682 - angle_coeff @angle:c-cx-cx harmonic 62.96 117.96 # SOURCE4 147 1.8483 - angle_coeff @angle:cd-cx-cx harmonic 62.90 119.31 # CORR 39 - angle_coeff @angle:c-cx-h1 harmonic 46.27 117.25 # SOURCE4 24 0.7935 - angle_coeff @angle:c-cx-hc harmonic 46.42 116.53 # SOURCE4 36 1.2830 - angle_coeff @angle:cl-cx-cl harmonic 54.42 114.20 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-cx-cx harmonic 56.53 120.10 # SOURCE4 15 0.5917 - angle_coeff @angle:cl-cx-h1 harmonic 40.37 111.43 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-cx-hc harmonic 39.60 115.80 # SOURCE2 1 0.0000 - angle_coeff @angle:c-cx-os harmonic 67.25 115.59 # SOURCE4 36 0.8227 - angle_coeff @angle:cu-cx-cu harmonic 91.53 54.60 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cx-cx harmonic 88.72 58.50 # SOURCE4 7 0.1333 - angle_coeff @angle:cu-cx-hc harmonic 45.49 118.09 # SOURCE4 7 1.0126 - angle_coeff @angle:cx-cx-cx harmonic 87.90 60.00 # SOURCE4 681 0.6259 - angle_coeff @angle:cx-cx-cy harmonic 67.54 100.53 # SOURCE3 4 0.0000 - angle_coeff @angle:cx-cx-f harmonic 64.53 117.93 # SOURCE4 7 1.1613 - angle_coeff @angle:cx-cx-h1 harmonic 45.45 119.66 # SOURCE3 12 0.4529 - angle_coeff @angle:cx-cx-hc harmonic 45.79 117.92 # SOURCE3 92 1.1927 - angle_coeff @angle:cx-cx-hx harmonic 45.47 119.62 # SOURCE4 9 0.1118 - angle_coeff @angle:cx-cx-n3 harmonic 91.17 59.59 # SOURCE4 154 0.3104 - angle_coeff @angle:cx-cx-na harmonic 62.94 125.85 # SOURCE4 16 2.0385 - angle_coeff @angle:cx-cx-nh harmonic 92.03 59.15 # SOURCE4 116 0.6758 - angle_coeff @angle:cx-cx-os harmonic 93.61 59.07 # SOURCE4 306 0.5253 - angle_coeff @angle:cy-cx-hc harmonic 43.98 125.43 # SOURCE3 2 0.0000 - angle_coeff @angle:f-cx-f harmonic 70.61 106.90 # SOURCE2 2 1.4000 - angle_coeff @angle:f-cx-h1 harmonic 50.35 111.68 # SOURCE3 1 0.0000 - angle_coeff @angle:f-cx-hc harmonic 50.22 112.30 # SOURCE2 1 0.0000 - angle_coeff @angle:h1-cx-h1 harmonic 38.38 115.45 # SOURCE4 230 0.3302 - angle_coeff @angle:h1-cx-n3 harmonic 47.97 116.43 # SOURCE4 173 1.4531 - angle_coeff @angle:h1-cx-n harmonic 49.06 115.42 # SOURCE4 12 1.0443 - angle_coeff @angle:h1-cx-na harmonic 49.96 108.67 # SOURCE4 8 1.6134 - angle_coeff @angle:h1-cx-nh harmonic 48.50 116.32 # SOURCE4 151 1.0310 - angle_coeff @angle:h1-cx-os harmonic 50.01 115.17 # SOURCE3 8 0.0226 - angle_coeff @angle:h2-cx-h2 harmonic 37.87 119.43 # SOURCE3 1 0.0000 - angle_coeff @angle:h2-cx-n2 harmonic 47.55 117.18 # SOURCE3 4 0.0000 - angle_coeff @angle:hc-cx-hc harmonic 38.58 114.47 # SOURCE3 19 0.3295 - angle_coeff @angle:hc-cx-os harmonic 50.25 114.10 # SOURCE2 1 0.0000 - angle_coeff @angle:hx-cx-n4 harmonic 49.89 114.47 # SOURCE4 8 0.1059 - angle_coeff @angle:n2-cx-n2 harmonic 102.06 50.16 # SOURCE3 1 0.0000 - angle_coeff @angle:n-cx-oh harmonic 70.16 119.75 # SOURCE3 2 0.0000 - angle_coeff @angle:n-cx-os harmonic 92.71 65.98 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-cx-oh harmonic 76.67 107.85 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-cx-os harmonic 71.64 118.12 # SOURCE3 4 1.3581 - angle_coeff @angle:os-cx-os harmonic 70.90 115.84 # SOURCE4 7 2.0760 - angle_coeff @angle:c2-cy-cy harmonic 66.57 100.40 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-cy-c3 harmonic 63.19 111.58 # SOURCE4 15 1.0060 - angle_coeff @angle:c3-cy-cy harmonic 60.76 118.70 # SOURCE4 293 1.8510 - angle_coeff @angle:c3-cy-h1 harmonic 46.16 111.77 # SOURCE4 119 0.4412 - angle_coeff @angle:c3-cy-hc harmonic 46.21 111.55 # SOURCE3 5 0.6276 - angle_coeff @angle:c3-cy-n3 harmonic 65.28 112.92 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-cy-n harmonic 68.32 104.05 # SOURCE4 122 0.5745 - angle_coeff @angle:c3-cy-os harmonic 66.99 111.96 # SOURCE4 11 1.0668 - angle_coeff @angle:c-cy-c3 harmonic 61.78 116.72 # SOURCE4 129 0.5236 - angle_coeff @angle:cc-cy-cy harmonic 60.58 121.17 # CORR 19 - angle_coeff @angle:c-cy-cy harmonic 71.81 84.99 # SOURCE4 263 0.6952 - angle_coeff @angle:cd-cy-cy harmonic 60.58 121.17 # CORR 19 - angle_coeff @angle:ce-cy-h2 harmonic 45.50 117.25 # SOURCE4 17 0.5351 - angle_coeff @angle:ce-cy-n harmonic 74.69 88.02 # SOURCE4 14 0.1416 - angle_coeff @angle:ce-cy-ss harmonic 58.47 121.33 # SOURCE4 13 0.1599 - angle_coeff @angle:c-cy-h1 harmonic 45.89 113.10 # SOURCE4 71 0.7655 - angle_coeff @angle:c-cy-hc harmonic 45.75 113.85 # SOURCE3 8 0.2067 - angle_coeff @angle:cl-cy-cy harmonic 57.58 112.00 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-cy-h1 harmonic 40.98 106.59 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-cy-hc harmonic 39.62 114.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c-cy-n harmonic 64.32 117.39 # SOURCE4 70 1.0742 - angle_coeff @angle:c-cy-os harmonic 66.27 114.42 # SOURCE4 6 1.2052 - angle_coeff @angle:cv-cy-cy harmonic 71.46 86.67 # SOURCE4 6 1.1600 - angle_coeff @angle:cv-cy-hc harmonic 46.06 114.47 # SOURCE4 7 0.4307 - angle_coeff @angle:cx-cy-cy harmonic 66.08 101.23 # SOURCE3 4 0.0000 - angle_coeff @angle:cx-cy-hc harmonic 45.25 118.30 # SOURCE2 3 5.7799 - angle_coeff @angle:cy-cy-cy harmonic 70.16 87.61 # SOURCE3 32 1.5407 - angle_coeff @angle:cy-cy-f harmonic 64.55 112.87 # SOURCE4 13 1.6772 - angle_coeff @angle:cy-cy-h1 harmonic 44.87 114.84 # SOURCE3 20 2.5651 - angle_coeff @angle:cy-cy-h2 harmonic 44.51 116.77 # SOURCE4 83 0.8683 - angle_coeff @angle:cy-cy-hc harmonic 44.82 115.14 # SOURCE3 114 0.8364 - angle_coeff @angle:cy-cy-n3 harmonic 73.47 87.58 # SOURCE3 4 0.6135 - angle_coeff @angle:cy-cy-n harmonic 65.22 112.13 # SOURCE3 31 2.0700 - angle_coeff @angle:cy-cy-na harmonic 63.12 119.70 # SOURCE4 9 0.3333 - angle_coeff @angle:cy-cy-oh harmonic 66.00 114.19 # SOURCE3 4 0.0000 - angle_coeff @angle:cy-cy-os harmonic 66.41 111.77 # SOURCE4 18 2.1334 - angle_coeff @angle:cy-cy-s6 harmonic 58.93 117.46 # SOURCE4 7 1.2423 - angle_coeff @angle:cy-cy-ss harmonic 58.83 118.18 # SOURCE4 55 0.9860 - angle_coeff @angle:h1-cy-h1 harmonic 39.01 109.72 # SOURCE3 6 0.8087 - angle_coeff @angle:h1-cy-n3 harmonic 48.21 113.36 # SOURCE3 6 1.4509 - angle_coeff @angle:h1-cy-n harmonic 49.10 111.18 # SOURCE4 141 0.5848 - angle_coeff @angle:h1-cy-oh harmonic 50.89 111.49 # SOURCE3 2 0.0000 - angle_coeff @angle:h1-cy-os harmonic 50.53 110.94 # SOURCE3 8 0.6522 - angle_coeff @angle:h1-cy-s6 harmonic 41.05 112.57 # SOURCE4 5 1.2943 - angle_coeff @angle:h2-cy-n harmonic 48.42 114.44 # SOURCE4 88 0.7114 - angle_coeff @angle:h2-cy-os harmonic 50.97 109.19 # SOURCE4 6 0.4162 - angle_coeff @angle:h2-cy-s6 harmonic 42.11 106.85 # SOURCE4 6 0.3975 - angle_coeff @angle:h2-cy-ss harmonic 41.64 109.73 # SOURCE4 92 0.7424 - angle_coeff @angle:hc-cy-hc harmonic 39.24 109.04 # SOURCE3 28 0.5962 - angle_coeff @angle:n-cy-os harmonic 71.62 107.50 # SOURCE4 9 2.3773 - angle_coeff @angle:n-cy-s6 harmonic 65.24 103.45 # SOURCE4 6 0.7197 - angle_coeff @angle:n-cy-ss harmonic 64.81 105.12 # SOURCE4 69 0.3987 - angle_coeff @angle:nh-cz-nh harmonic 72.97 120.17 # SOURCE4 26 0.3964 - angle_coeff @angle:br-n1-c1 harmonic 51.10 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c1 harmonic 64.91 179.92 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c2 harmonic 60.25 177.73 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c3 harmonic 54.83 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-ca harmonic 56.97 179.99 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-cl harmonic 50.10 179.95 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-f harmonic 55.86 179.96 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-hn harmonic 45.62 179.98 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-i harmonic 46.23 179.95 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n1 harmonic 66.89 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n2 harmonic 65.70 171.56 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n3 harmonic 60.69 175.59 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n4 harmonic 59.68 179.69 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-na harmonic 59.95 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-nh harmonic 60.88 176.35 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-o harmonic 62.62 179.95 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-oh harmonic 62.88 174.31 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-os harmonic 62.15 176.61 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p2 harmonic 68.11 172.83 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p3 harmonic 68.68 173.51 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p4 harmonic 67.87 173.64 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p5 harmonic 71.49 177.28 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s2 harmonic 60.33 178.11 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s4 harmonic 55.20 169.60 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s harmonic 53.31 179.99 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s6 harmonic 61.81 175.92 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-sh harmonic 55.72 174.25 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-ss harmonic 55.44 176.06 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-n1 harmonic 61.58 180.00 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-o harmonic 73.09 116.94 # SOURCE3 2 0.0060 - angle_coeff @angle:c2-n1-s harmonic 64.71 118.00 # SOURCE3 2 0.0121 - angle_coeff @angle:c3-n1-n1 harmonic 56.30 180.00 # HF/6-31G* 1 - angle_coeff @angle:ca-n1-n1 harmonic 58.54 180.00 # HF/6-31G* 1 - angle_coeff @angle:ce-n1-o harmonic 71.28 122.40 # CORR 2 - angle_coeff @angle:ce-n1-s harmonic 64.84 117.34 # CORR 2 - angle_coeff @angle:cf-n1-o harmonic 71.28 122.40 # CORR 2 - angle_coeff @angle:cf-n1-s harmonic 64.84 117.34 # CORR 2 - angle_coeff @angle:cl-n1-n1 harmonic 51.37 179.94 # HF/6-31G* 1 - angle_coeff @angle:f-n1-n1 harmonic 57.39 179.93 # HF/6-31G* 1 - angle_coeff @angle:hn-n1-n1 harmonic 47.14 179.91 # HF/6-31G* 1 - angle_coeff @angle:i-n1-n1 harmonic 47.26 179.94 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n1 harmonic 68.97 179.97 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n2 harmonic 67.65 171.57 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n3 harmonic 62.49 175.09 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n4 harmonic 61.31 179.91 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-na harmonic 61.63 179.97 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-nh harmonic 62.66 176.00 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-o harmonic 64.43 179.94 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-oh harmonic 64.78 173.77 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-os harmonic 64.01 176.12 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p2 harmonic 69.42 174.71 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p3 harmonic 70.24 174.27 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-s harmonic 54.64 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n1-sh harmonic 57.01 175.07 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-ss harmonic 56.92 175.61 # HF/6-31G* 1 - angle_coeff @angle:o-n1-p2 harmonic 84.67 116.05 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n1-s harmonic 80.34 119.93 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-br harmonic 63.89 106.60 # SOURCE3 1 - angle_coeff @angle:br-n2-c2 harmonic 59.13 112.40 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-n2 harmonic 61.08 110.42 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-o harmonic 60.10 114.47 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-p2 harmonic 80.05 111.03 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-s harmonic 62.40 115.78 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n2-c1 harmonic 74.41 121.10 # SOURCE3 1 - angle_coeff @angle:c1-n2-c3 harmonic 58.67 151.88 # SOURCE3 4 15.8282 - angle_coeff @angle:c1-n2-cl harmonic 55.36 118.80 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-n2-hn harmonic 51.47 126.50 # SOURCE2 3 7.6267 - angle_coeff @angle:c1-n2-n2 harmonic 76.75 113.40 # SOURCE3 1 - angle_coeff @angle:c1-n2-o harmonic 79.20 113.59 # SOURCE3 1 - angle_coeff @angle:c1-n2-p2 harmonic 84.76 119.57 # SOURCE3 1 - angle_coeff @angle:c1-n2-s harmonic 69.80 117.67 # SOURCE3 1 - angle_coeff @angle:c2-n2-c2 harmonic 70.76 118.18 # SOURCE3 1 - angle_coeff @angle:c2-n2-c3 harmonic 66.13 115.30 # SOURCE3 8 4.2940 - angle_coeff @angle:c2-n2-ca harmonic 69.83 119.94 # SOURCE3 1 - angle_coeff @angle:c2-n2-cl harmonic 56.69 112.64 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-f harmonic 68.30 108.14 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-hn harmonic 52.63 110.33 # SOURCE3 9 0.6498 - angle_coeff @angle:c2-n2-i harmonic 51.86 114.74 # SOURCE3 2 0.0139 - angle_coeff @angle:c2-n2-n1 harmonic 75.45 115.09 # HF/6-31G* 1 - angle_coeff @angle:c2-n2-n2 harmonic 77.94 103.59 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-n2-n3 harmonic 71.34 118.14 # SOURCE3 1 - angle_coeff @angle:c2-n2-n4 harmonic 62.39 112.22 # SOURCE3 3 0.0406 - angle_coeff @angle:c2-n2-n harmonic 70.16 117.98 # SOURCE4 11 0.9019 - angle_coeff @angle:c2-n2-na harmonic 70.35 117.58 # SOURCE3 8 1.6671 - angle_coeff @angle:c2-n2-nh harmonic 70.71 117.61 # SOURCE3 6 3.2642 - angle_coeff @angle:c2-n2-no harmonic 64.22 111.54 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-o harmonic 75.47 116.94 # SOURCE3 1 - angle_coeff @angle:c2-n2-oh harmonic 72.08 110.89 # SOURCE4 22 1.2709 - angle_coeff @angle:c2-n2-os harmonic 71.83 110.51 # SOURCE4 13 0.7888 - angle_coeff @angle:c2-n2-p2 harmonic 85.03 116.00 # SOURCE3 1 - angle_coeff @angle:c2-n2-p3 harmonic 77.54 119.30 # SOURCE3 3 2.8489 - angle_coeff @angle:c2-n2-p4 harmonic 79.28 118.77 # SOURCE3 1 - angle_coeff @angle:c2-n2-s4 harmonic 68.12 112.29 # SOURCE3 1 - angle_coeff @angle:c2-n2-s6 harmonic 68.85 116.24 # SOURCE3 1 - angle_coeff @angle:c2-n2-s harmonic 68.67 118.00 # SOURCE3 1 - angle_coeff @angle:c2-n2-sh harmonic 63.09 115.48 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-ss harmonic 64.97 118.04 # SOURCE3 4 2.2804 - angle_coeff @angle:c3-n2-c3 harmonic 63.76 110.70 # SOURCE3 1 - angle_coeff @angle:c3-n2-ca harmonic 65.97 114.95 # SOURCE4 5 0.9744 - angle_coeff @angle:c3-n2-ce harmonic 65.37 118.53 # CORR 123 - angle_coeff @angle:c3-n2-cf harmonic 65.37 118.53 # CORR 123 - angle_coeff @angle:c3-n2-hn harmonic 45.18 118.40 # SOURCE3 1 - angle_coeff @angle:c3-n2-n1 harmonic 68.64 116.20 # SOURCE4 12 0.5407 - angle_coeff @angle:c3-n2-n2 harmonic 69.29 111.18 # SOURCE3 7 0.4349 - angle_coeff @angle:c3-n2-nh harmonic 68.08 109.99 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n2-o harmonic 70.29 112.40 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-n2-p2 harmonic 82.11 114.21 # SOURCE3 2 2.2772 - angle_coeff @angle:c3-n2-s6 harmonic 66.28 113.84 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n2-s harmonic 65.70 116.72 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-n2-ca harmonic 71.79 112.20 # SOURCE3 1 - angle_coeff @angle:ca-n2-hn harmonic 50.01 120.00 # SOURCE3 1 - angle_coeff @angle:ca-n2-n2 harmonic 74.00 113.53 # SOURCE3 1 - angle_coeff @angle:ca-n2-o harmonic 75.26 116.00 # SOURCE2 1 0.0000 - angle_coeff @angle:ca-n2-p2 harmonic 84.03 118.11 # SOURCE3 1 - angle_coeff @angle:ca-n2-s harmonic 67.84 120.11 # SOURCE3 1 - angle_coeff @angle:c-n2-c2 harmonic 66.22 120.97 # SOURCE3 1 - angle_coeff @angle:c-n2-c harmonic 62.71 123.80 # SOURCE3 1 - angle_coeff @angle:c-n2-ca harmonic 66.05 120.50 # SOURCE3 1 - angle_coeff @angle:cc-n2-cl harmonic 55.90 115.79 # CORR 2 - angle_coeff @angle:cc-n2-hn harmonic 52.42 110.72 # CORR 20 - angle_coeff @angle:cc-n2-na harmonic 73.01 108.92 # SOURCE4 9 1.6245 - angle_coeff @angle:cc-n2-nh harmonic 70.37 118.47 # SOURCE4 6 1.7995 - angle_coeff @angle:cd-n2-cl harmonic 55.90 115.79 # CORR 2 - angle_coeff @angle:cd-n2-hn harmonic 52.42 110.72 # CORR 20 - angle_coeff @angle:ce-n2-hn harmonic 52.74 111.05 # CORR 69 - angle_coeff @angle:ce-n2-n harmonic 70.35 118.04 # CORR 101 - angle_coeff @angle:ce-n2-nh harmonic 70.64 118.57 # CORR 54 - angle_coeff @angle:ce-n2-o harmonic 77.37 112.16 # SOURCE3 1 - angle_coeff @angle:ce-n2-oh harmonic 71.48 113.38 # CORR 37 - angle_coeff @angle:ce-n2-os harmonic 71.23 112.97 # CORR 40 - angle_coeff @angle:ce-n2-s harmonic 69.30 116.28 # SOURCE3 1 - angle_coeff @angle:cf-n2-hn harmonic 52.74 111.05 # CORR 69 - angle_coeff @angle:cf-n2-n harmonic 70.35 118.04 # CORR 101 - angle_coeff @angle:cf-n2-nh harmonic 70.64 118.57 # CORR 54 - angle_coeff @angle:cf-n2-o harmonic 77.37 112.16 # SOURCE3 1 same_as_ce-n2-o - angle_coeff @angle:cf-n2-oh harmonic 71.48 113.38 # CORR 37 - angle_coeff @angle:cf-n2-os harmonic 71.23 112.97 # CORR 40 - angle_coeff @angle:cf-n2-s harmonic 69.30 116.28 # SOURCE3 1 same_as_ce-n2-s - angle_coeff @angle:cl-n2-n1 harmonic 59.29 108.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-n2-n2 harmonic 58.70 110.47 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n2-o harmonic 58.23 114.03 # SOURCE3 1 - angle_coeff @angle:cl-n2-p2 harmonic 73.98 112.98 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n2-s harmonic 58.50 115.77 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-n2-n2 harmonic 90.46 64.92 # SOURCE3 2 0.0000 - angle_coeff @angle:f-n2-n2 harmonic 68.29 114.60 # SOURCE2 1 0.0000 - angle_coeff @angle:f-n2-o harmonic 71.17 110.10 # SOURCE2 1 0.0000 - angle_coeff @angle:f-n2-p2 harmonic 84.30 107.10 # SOURCE3 1 0.0000 - angle_coeff @angle:f-n2-s harmonic 67.14 110.73 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-hn harmonic 38.61 120.00 # SOURCE3 1 - angle_coeff @angle:hn-n2-n1 harmonic 55.33 114.10 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n2-n2 harmonic 55.84 105.01 # SOURCE3 19 1.5183 - angle_coeff @angle:hn-n2-ne harmonic 54.69 108.56 # SOURCE3 29 5.5708 - angle_coeff @angle:hn-n2-nf harmonic 54.69 108.56 # SOURCE3 29 same_as_hn-n2-ne - angle_coeff @angle:hn-n2-o harmonic 57.61 107.37 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-p2 harmonic 58.61 112.09 # SOURCE3 18 4.0663 - angle_coeff @angle:hn-n2-p4 harmonic 54.50 111.33 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-p5 harmonic 56.32 122.34 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-pe harmonic 61.28 111.41 # SOURCE3 20 4.9895 - angle_coeff @angle:hn-n2-pf harmonic 61.28 111.41 # SOURCE3 20 same_as_hn-n2-pe - angle_coeff @angle:hn-n2-s2 harmonic 48.34 115.80 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n2-s4 harmonic 46.34 111.21 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-s harmonic 49.11 108.17 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-s6 harmonic 47.82 112.59 # SOURCE3 2 0.0000 - angle_coeff @angle:i-n2-n2 harmonic 53.71 111.79 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-o harmonic 52.33 116.82 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-p2 harmonic 72.31 113.26 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-s harmonic 56.35 116.85 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n2-n1 harmonic 80.82 112.00 # HF/6-31G* 1 - angle_coeff @angle:n2-n2-n1 harmonic 62.28 180.00 # dac_for_azides 0 - angle_coeff @angle:n2-n2-n2 harmonic 78.20 109.49 # SOURCE3 2 0.0000 - angle_coeff @angle:n2-n2-n3 harmonic 76.59 108.88 # SOURCE3 1 - angle_coeff @angle:n2-n2-n4 harmonic 65.78 106.45 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-na harmonic 74.18 112.23 # SOURCE3 1 - angle_coeff @angle:n2-n2-nh harmonic 74.76 111.70 # SOURCE3 5 0.3475 - angle_coeff @angle:n2-n2-no harmonic 67.68 105.97 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-o harmonic 80.17 110.43 # SOURCE3 1 - angle_coeff @angle:n2-n2-oh harmonic 74.02 111.51 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-os harmonic 74.69 108.38 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-p2 harmonic 90.07 109.15 # SOURCE3 1 - angle_coeff @angle:n2-n2-p3 harmonic 81.73 113.05 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-p4 harmonic 81.37 118.77 # SOURCE3 1 - angle_coeff @angle:n2-n2-p5 harmonic 89.80 110.46 # SOURCE3 1 - angle_coeff @angle:n2-n2-s4 harmonic 71.60 107.30 # SOURCE3 1 - angle_coeff @angle:n2-n2-s6 harmonic 72.35 111.25 # SOURCE3 1 - angle_coeff @angle:n2-n2-s harmonic 71.24 115.91 # SOURCE3 1 - angle_coeff @angle:n2-n2-sh harmonic 66.00 111.10 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-ss harmonic 68.46 112.14 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n2-n3 harmonic 72.95 115.07 # SOURCE3 1 - angle_coeff @angle:n3-n2-o harmonic 76.86 114.00 # SOURCE2 1 0.0000 - angle_coeff @angle:n3-n2-p2 harmonic 86.69 115.34 # SOURCE3 1 - angle_coeff @angle:n3-n2-s harmonic 69.96 117.13 # SOURCE3 1 - angle_coeff @angle:n4-n2-n4 harmonic 59.97 106.70 # SOURCE3 1 - angle_coeff @angle:n4-n2-o harmonic 64.86 112.20 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n2-p2 harmonic 79.54 113.07 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n2-s harmonic 62.44 118.50 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-na harmonic 73.47 107.00 # SOURCE3 1 - angle_coeff @angle:na-n2-o harmonic 75.74 113.09 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-p2 harmonic 84.58 119.16 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-s harmonic 68.94 118.26 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-n2-nh harmonic 74.13 113.09 # CORR 12 - angle_coeff @angle:ne-n2-o harmonic 79.97 110.31 # SOURCE3 1 - angle_coeff @angle:ne-n2-s harmonic 71.04 116.22 # SOURCE3 1 - angle_coeff @angle:nf-n2-nh harmonic 74.13 113.09 # CORR 12 - angle_coeff @angle:nf-n2-o harmonic 79.97 110.31 # SOURCE3 1 same_as_ne-n2-o - angle_coeff @angle:nf-n2-s harmonic 71.04 116.22 # SOURCE3 1 same_as_ne-n2-s - angle_coeff @angle:nh-n2-nh harmonic 69.67 121.20 # SOURCE3 1 - angle_coeff @angle:nh-n2-o harmonic 76.02 113.60 # SOURCE4 13 1.0945 - angle_coeff @angle:nh-n2-p2 harmonic 84.93 118.83 # SOURCE3 2 0.1024 - angle_coeff @angle:nh-n2-s harmonic 69.56 116.90 # SOURCE3 2 0.2276 - angle_coeff @angle:n-n2-n2 harmonic 75.48 108.18 # SOURCE4 8 0.3496 - angle_coeff @angle:n-n2-o harmonic 74.99 115.10 # SOURCE4 31 0.2796 - angle_coeff @angle:no-n2-no harmonic 62.81 103.70 # SOURCE3 1 - angle_coeff @angle:no-n2-o harmonic 70.40 100.76 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n2-p2 harmonic 81.32 111.95 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n2-p2 harmonic 85.20 117.30 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n2-s harmonic 69.64 115.74 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n2-oh harmonic 74.84 101.70 # SOURCE3 1 - angle_coeff @angle:oh-n2-p2 harmonic 86.05 115.11 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n2-s harmonic 69.52 116.08 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-o harmonic 81.02 115.37 # SOURCE3 1 - angle_coeff @angle:o-n2-oh harmonic 75.56 112.15 # SOURCE2 2 1.4500 - angle_coeff @angle:o-n2-os harmonic 75.73 110.35 # SOURCE3 2 0.0042 - angle_coeff @angle:o-n2-p2 harmonic 88.65 116.08 # SOURCE3 1 - angle_coeff @angle:o-n2-p3 harmonic 82.37 113.43 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-p4 harmonic 85.23 110.61 # SOURCE3 1 - angle_coeff @angle:o-n2-p5 harmonic 91.73 109.11 # SOURCE3 1 - angle_coeff @angle:o-n2-pe harmonic 85.18 134.56 # SOURCE3 1 - angle_coeff @angle:o-n2-pf harmonic 85.18 134.56 # SOURCE3 1 same_as_o-n2-pe - angle_coeff @angle:o-n2-s4 harmonic 72.12 108.91 # SOURCE3 1 - angle_coeff @angle:o-n2-s6 harmonic 73.56 111.34 # SOURCE3 1 - angle_coeff @angle:o-n2-s harmonic 72.09 117.18 # SOURCE3 1 - angle_coeff @angle:o-n2-sh harmonic 65.55 114.98 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n2-os harmonic 71.25 110.29 # SOURCE3 1 - angle_coeff @angle:os-n2-p2 harmonic 87.70 110.20 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-ss harmonic 68.39 115.34 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n2-s harmonic 70.47 112.23 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-p2 harmonic 107.12 116.80 # SOURCE3 1 - angle_coeff @angle:p2-n2-p3 harmonic 98.43 124.48 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-p4 harmonic 98.27 128.37 # SOURCE3 1 - angle_coeff @angle:p2-n2-p5 harmonic 104.38 123.47 # SOURCE3 1 - angle_coeff @angle:p2-n2-s4 harmonic 86.26 112.10 # SOURCE3 1 - angle_coeff @angle:p2-n2-s6 harmonic 86.44 115.70 # SOURCE3 1 - angle_coeff @angle:p2-n2-s harmonic 85.91 117.84 # SOURCE3 1 - angle_coeff @angle:p2-n2-sh harmonic 80.45 118.45 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-ss harmonic 82.01 120.43 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-n2-p3 harmonic 96.00 120.40 # SOURCE3 1 - angle_coeff @angle:p3-n2-s harmonic 80.08 120.86 # SOURCE3 1 0.0000 - angle_coeff @angle:p4-n2-s harmonic 77.83 131.84 # SOURCE3 1 - angle_coeff @angle:p5-n2-p5 harmonic 105.81 120.60 # SOURCE3 1 - angle_coeff @angle:p5-n2-s harmonic 85.34 119.89 # SOURCE3 1 - angle_coeff @angle:pe-n2-s harmonic 88.59 115.73 # SOURCE3 1 - angle_coeff @angle:pf-n2-s harmonic 88.59 115.73 # SOURCE3 1 same_as_pe-n2-s - angle_coeff @angle:s4-n2-s4 harmonic 66.00 119.18 # SOURCE3 1 - angle_coeff @angle:s4-n2-s6 harmonic 67.18 119.18 # SOURCE3 1 - angle_coeff @angle:s6-n2-s6 harmonic 68.49 119.18 # SOURCE3 1 - angle_coeff @angle:sh-n2-sh harmonic 59.95 123.93 # SOURCE3 1 - angle_coeff @angle:sh-n2-ss harmonic 61.33 123.93 # SOURCE3 1 - angle_coeff @angle:s-n2-s harmonic 68.47 120.88 # SOURCE3 1 - angle_coeff @angle:s-n2-s4 harmonic 69.20 113.00 # SOURCE3 1 - angle_coeff @angle:s-n2-s6 harmonic 68.60 119.61 # SOURCE3 1 - angle_coeff @angle:s-n2-sh harmonic 63.58 122.05 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n2-ss harmonic 66.58 118.19 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n2-ss harmonic 62.92 123.93 # SOURCE3 1 - angle_coeff @angle:br-n3-br harmonic 66.54 107.15 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n3-c3 harmonic 62.70 106.93 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-n3-c1 harmonic 64.09 123.34 # SOURCE3 1 - angle_coeff @angle:c1-n3-f harmonic 68.22 104.70 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-n3-hn harmonic 47.74 118.31 # SOURCE3 1 - angle_coeff @angle:c1-n3-o harmonic 70.01 116.63 # SOURCE3 1 - angle_coeff @angle:c2-n3-c2 harmonic 66.22 124.68 # SOURCE3 1 - angle_coeff @angle:c2-n3-hn harmonic 49.11 119.38 # SOURCE3 1 - angle_coeff @angle:c3-n3-c3 harmonic 64.01 110.90 # SOURCE3 40 2.3048 - angle_coeff @angle:c3-n3-cl harmonic 57.82 107.23 # SOURCE3 3 0.3673 - angle_coeff @angle:c3-n3-cx harmonic 62.45 116.32 # SOURCE4 24 0.5119 - angle_coeff @angle:c3-n3-cy harmonic 61.69 118.26 # SOURCE4 14 0.8788 - angle_coeff @angle:c3-n3-f harmonic 66.81 103.13 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n3-hn harmonic 47.13 109.92 # SOURCE3 120 2.2590 - angle_coeff @angle:c3-n3-i harmonic 56.98 108.48 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n3-n2 harmonic 66.23 118.75 # SOURCE2 2 2.6500 - angle_coeff @angle:c3-n3-n3 harmonic 66.76 108.15 # SOURCE3 15 1.3999 - angle_coeff @angle:c3-n3-n4 harmonic 67.18 109.65 # SOURCE3 3 0.1146 - angle_coeff @angle:c3-n3-n harmonic 66.67 111.75 # SOURCE4 50 1.6777 - angle_coeff @angle:c3-n3-nh harmonic 66.37 111.89 # SOURCE4 21 1.3006 - angle_coeff @angle:c3-n3-no harmonic 66.02 111.27 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-o harmonic 68.68 113.31 # SOURCE3 5 8.9081 - angle_coeff @angle:c3-n3-oh harmonic 69.07 106.14 # SOURCE4 14 1.1040 - angle_coeff @angle:c3-n3-os harmonic 68.48 104.95 # SOURCE4 9 0.9687 - angle_coeff @angle:c3-n3-p3 harmonic 75.79 121.93 # SOURCE3 3 5.6009 - angle_coeff @angle:c3-n3-p5 harmonic 78.53 119.81 # SOURCE4 58 1.8367 - angle_coeff @angle:c3-n3-s4 harmonic 61.45 112.91 # SOURCE3 3 0.8983 - angle_coeff @angle:c3-n3-s6 harmonic 63.67 116.57 # SOURCE4 73 1.8772 - angle_coeff @angle:c3-n3-s harmonic 61.46 110.02 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-sh harmonic 62.06 112.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-ss harmonic 61.59 116.01 # SOURCE3 3 1.1944 - angle_coeff @angle:c3-n3-sy harmonic 62.43 115.27 # SOURCE4 108 1.7647 - angle_coeff @angle:cl-n3-cl harmonic 53.49 108.28 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n3-hn harmonic 39.61 104.39 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-n3-n3 harmonic 59.29 107.65 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-n3-cx harmonic 86.39 60.71 # SOURCE4 57 0.2359 - angle_coeff @angle:cx-n3-hn harmonic 47.15 109.57 # SOURCE4 26 0.7439 - angle_coeff @angle:cx-n3-p5 harmonic 78.66 119.32 # SOURCE4 71 1.1948 - angle_coeff @angle:cx-n3-py harmonic 76.73 121.75 # SOURCE4 10 1.0295 - angle_coeff @angle:cy-n3-cy harmonic 70.04 90.87 # SOURCE4 10 0.5777 - angle_coeff @angle:cy-n3-hn harmonic 46.25 112.12 # SOURCE4 9 1.9058 - angle_coeff @angle:f-n3-f harmonic 67.71 102.22 # SOURCE2 4 0.7562 - angle_coeff @angle:f-n3-hn harmonic 50.78 99.80 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n3-hn harmonic 41.30 107.13 # SOURCE3 44 1.9687 - angle_coeff @angle:hn-n3-i harmonic 35.43 109.98 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n3-n1 harmonic 52.05 110.17 # HF/6-31G* 1 - angle_coeff @angle:hn-n3-n2 harmonic 51.40 115.94 # SOURCE3 1 - angle_coeff @angle:hn-n3-n3 harmonic 50.16 103.98 # SOURCE3 18 1.8593 - angle_coeff @angle:hn-n3-n4 harmonic 50.87 106.40 # SOURCE3 5 0.5863 - angle_coeff @angle:hn-n3-n harmonic 51.02 106.57 # SOURCE3 6 1.0767 - angle_coeff @angle:hn-n3-na harmonic 50.32 107.89 # SOURCE3 1 - angle_coeff @angle:hn-n3-nh harmonic 50.44 107.39 # SOURCE3 11 1.6294 - angle_coeff @angle:hn-n3-no harmonic 50.25 104.78 # SOURCE3 3 1.1126 - angle_coeff @angle:hn-n3-o harmonic 53.14 113.32 # SOURCE3 3 4.3945 - angle_coeff @angle:hn-n3-oh harmonic 53.08 101.11 # SOURCE3 4 0.9921 - angle_coeff @angle:hn-n3-os harmonic 51.67 100.92 # SOURCE3 6 0.7295 - angle_coeff @angle:hn-n3-p2 harmonic 54.24 120.26 # SOURCE3 1 - angle_coeff @angle:hn-n3-p3 harmonic 52.93 116.89 # SOURCE3 9 3.8816 - angle_coeff @angle:hn-n3-p4 harmonic 54.97 113.05 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n3-p5 harmonic 56.04 113.68 # SOURCE3 6 2.1781 - angle_coeff @angle:hn-n3-s4 harmonic 42.47 108.93 # SOURCE3 7 1.7819 - angle_coeff @angle:hn-n3-s harmonic 41.53 109.47 # SOURCE3 1 - angle_coeff @angle:hn-n3-s6 harmonic 46.06 109.33 # SOURCE4 86 0.9610 - angle_coeff @angle:hn-n3-sh harmonic 43.12 108.67 # SOURCE3 3 2.5025 - angle_coeff @angle:hn-n3-ss harmonic 43.36 109.85 # SOURCE3 5 2.3215 - angle_coeff @angle:hn-n3-sy harmonic 44.15 109.49 # SOURCE4 278 0.7897 - angle_coeff @angle:i-n3-i harmonic 60.04 111.27 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n3-n1 harmonic 72.40 113.21 # HF/6-31G* 1 - angle_coeff @angle:n2-n3-n2 harmonic 71.82 118.73 # SOURCE3 1 - angle_coeff @angle:n2-n3-o harmonic 74.13 114.91 # SOURCE3 1 - angle_coeff @angle:n3-n3-n3 harmonic 69.57 105.71 # SOURCE3 3 0.3561 - angle_coeff @angle:n4-n3-n4 harmonic 69.04 113.48 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n3-nh harmonic 70.91 107.14 # SOURCE3 1 - angle_coeff @angle:na-n3-na harmonic 69.21 112.00 # SOURCE3 1 - angle_coeff @angle:nh-n3-nh harmonic 70.75 107.15 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n3-n harmonic 70.25 110.55 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n3-no harmonic 67.04 115.26 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n3-oh harmonic 72.79 107.18 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n3-o harmonic 71.89 126.14 # SOURCE3 1 - angle_coeff @angle:o-n3-p2 harmonic 84.34 117.02 # SOURCE3 1 - angle_coeff @angle:o-n3-p4 harmonic 83.38 116.65 # SOURCE3 1 - angle_coeff @angle:o-n3-s4 harmonic 64.56 114.09 # SOURCE3 1 - angle_coeff @angle:o-n3-s6 harmonic 68.82 113.80 # SOURCE3 1 - angle_coeff @angle:o-n3-s harmonic 62.04 119.81 # SOURCE3 1 - angle_coeff @angle:os-n3-os harmonic 70.79 106.52 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n3-p2 harmonic 97.53 130.13 # SOURCE3 1 - angle_coeff @angle:p3-n3-p3 harmonic 98.56 118.74 # SOURCE3 3 3.3755 - angle_coeff @angle:p4-n3-p4 harmonic 101.51 116.35 # SOURCE3 1 - angle_coeff @angle:p5-n3-p5 harmonic 102.24 119.42 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-n3-s4 harmonic 60.13 120.02 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-n3-s6 harmonic 61.99 120.95 # SOURCE3 1 - angle_coeff @angle:s6-n3-s6 harmonic 63.29 126.13 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n3-sh harmonic 61.24 118.63 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n3-ss harmonic 61.27 119.67 # SOURCE3 1 - angle_coeff @angle:s-n3-s harmonic 56.48 131.36 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n3-ss harmonic 61.60 119.57 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n4-br harmonic 65.14 114.82 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n4-hn harmonic 41.38 108.44 # SOURCE3 7 0.5630 - angle_coeff @angle:c1-n4-c1 harmonic 65.53 113.87 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n4-hn harmonic 48.62 110.19 # SOURCE3 7 1.0847 - angle_coeff @angle:c2-n4-c2 harmonic 63.01 112.58 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n4-c3 harmonic 63.10 110.96 # SOURCE4 13 2.4632 - angle_coeff @angle:c2-n4-hn harmonic 46.43 111.36 # SOURCE3 13 1.2672 - angle_coeff @angle:c3-n4-c3 harmonic 62.84 110.64 # SOURCE3 13 1.3060 - angle_coeff @angle:c3-n4-ca harmonic 63.61 110.40 # SOURCE4 46 1.4643 - angle_coeff @angle:c3-n4-cc harmonic 62.84 111.09 # SOURCE4 7 0.7065 - angle_coeff @angle:c3-n4-cl harmonic 57.92 108.04 # SOURCE3 3 0.0000 - angle_coeff @angle:c3-n4-hn harmonic 46.19 110.11 # SOURCE3 100 1.3136 - angle_coeff @angle:c3-n4-n3 harmonic 66.73 108.72 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n4-n4 harmonic 63.72 114.07 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-n4-n harmonic 66.20 109.26 # SOURCE4 7 1.9859 - angle_coeff @angle:c3-n4-nh harmonic 64.76 111.73 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-no harmonic 65.25 109.08 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-o harmonic 67.25 111.66 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-oh harmonic 65.90 113.73 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-os harmonic 67.38 107.42 # SOURCE3 3 3.5920 - angle_coeff @angle:c3-n4-p2 harmonic 71.92 112.52 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-p3 harmonic 74.40 110.73 # SOURCE3 3 2.1084 - angle_coeff @angle:c3-n4-p5 harmonic 75.11 113.22 # SOURCE3 3 0.4021 - angle_coeff @angle:c3-n4-s4 harmonic 57.21 108.23 # SOURCE3 3 0.4195 - angle_coeff @angle:c3-n4-s6 harmonic 57.75 111.56 # SOURCE3 3 1.8851 - angle_coeff @angle:c3-n4-s harmonic 59.21 113.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-sh harmonic 59.13 115.81 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-ss harmonic 59.66 113.68 # SOURCE3 3 1.1405 - angle_coeff @angle:ca-n4-ca harmonic 63.21 114.48 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-n4-hn harmonic 47.54 108.52 # SOURCE3 5 1.1693 - angle_coeff @angle:c-n4-c harmonic 61.50 108.61 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n4-hn harmonic 44.68 110.86 # SOURCE3 10 1.0073 - angle_coeff @angle:cl-n4-cl harmonic 52.73 114.91 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n4-hn harmonic 39.53 108.87 # SOURCE3 7 0.7719 - angle_coeff @angle:f-n4-f harmonic 70.47 109.05 # SOURCE3 1 0.0000 - angle_coeff @angle:f-n4-hn harmonic 51.67 108.39 # SOURCE3 4 0.0000 - angle_coeff @angle:hn-n4-hn harmonic 40.52 108.11 # SOURCE3 208 1.4126 - angle_coeff @angle:hn-n4-i harmonic 36.44 108.72 # SOURCE3 7 1.2717 - angle_coeff @angle:hn-n4-n1 harmonic 51.79 109.39 # HF/6-31G* 1 - angle_coeff @angle:hn-n4-n2 harmonic 42.29 109.68 # SOURCE3 19 0.6266 - angle_coeff @angle:hn-n4-n3 harmonic 49.85 110.40 # SOURCE3 11 0.7307 - angle_coeff @angle:hn-n4-n4 harmonic 48.09 108.66 # SOURCE3 18 1.2967 - angle_coeff @angle:hn-n4-n harmonic 49.59 109.08 # SOURCE3 13 1.6047 - angle_coeff @angle:hn-n4-na harmonic 49.43 109.38 # SOURCE3 25 1.0758 - angle_coeff @angle:hn-n4-nh harmonic 48.36 109.92 # SOURCE3 12 0.7304 - angle_coeff @angle:hn-n4-no harmonic 49.19 104.38 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n4-o harmonic 52.09 109.26 # SOURCE3 6 2.1203 - angle_coeff @angle:hn-n4-oh harmonic 51.12 108.09 # SOURCE3 6 1.6728 - angle_coeff @angle:hn-n4-os harmonic 50.15 109.39 # SOURCE3 10 1.4403 - angle_coeff @angle:hn-n4-p2 harmonic 47.71 110.50 # SOURCE3 25 1.0664 - angle_coeff @angle:hn-n4-p3 harmonic 49.73 109.89 # SOURCE3 10 2.3870 - angle_coeff @angle:hn-n4-p4 harmonic 47.65 111.33 # SOURCE3 3 0.0000 - angle_coeff @angle:hn-n4-p5 harmonic 51.29 110.00 # SOURCE3 10 1.0282 - angle_coeff @angle:hn-n4-py harmonic 47.36 117.89 # SOURCE3 8 0.0000 - angle_coeff @angle:hn-n4-s4 harmonic 37.07 110.10 # SOURCE3 6 0.8471 - angle_coeff @angle:hn-n4-s harmonic 41.06 106.89 # SOURCE3 6 1.0775 - angle_coeff @angle:hn-n4-s6 harmonic 38.64 108.94 # SOURCE3 10 0.5715 - angle_coeff @angle:hn-n4-sh harmonic 41.29 108.56 # SOURCE3 6 0.8535 - angle_coeff @angle:hn-n4-ss harmonic 41.15 109.17 # SOURCE3 10 0.8455 - angle_coeff @angle:i-n4-i harmonic 58.99 118.49 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n4-n1 harmonic 72.69 110.67 # HF/6-31G* 1 - angle_coeff @angle:n2-n4-n2 harmonic 59.43 108.64 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n4-n3 harmonic 69.79 111.07 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n4-n4 harmonic 65.21 115.49 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n4-na harmonic 66.27 119.60 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-n4-nh harmonic 67.83 109.38 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n4-n harmonic 66.68 118.62 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n4-oh harmonic 72.25 108.19 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n4-o harmonic 70.28 120.97 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n4-os harmonic 72.46 104.40 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n4-p2 harmonic 89.65 113.91 # SOURCE3 2 0.0000 - angle_coeff @angle:p3-n4-p3 harmonic 89.71 121.38 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-n4-p5 harmonic 98.15 107.02 # SOURCE3 1 0.0000 - angle_coeff @angle:py-n4-py harmonic 116.94 69.79 # SOURCE3 2 0.0000 - angle_coeff @angle:s4-n4-s4 harmonic 54.75 115.43 # SOURCE3 1 - angle_coeff @angle:s6-n4-s6 harmonic 57.91 109.51 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n4-sh harmonic 60.37 112.59 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n4-s harmonic 56.74 124.55 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n4-ss harmonic 61.26 109.20 # SOURCE3 1 0.0000 - angle_coeff @angle:br-na-br harmonic 60.55 123.00 # SOURCE3 1 - angle_coeff @angle:br-na-c2 harmonic 63.61 100.48 # SOURCE3 2 1.0536 - angle_coeff @angle:br-na-ca harmonic 57.15 124.81 # SOURCE3 1 - angle_coeff @angle:br-na-cc harmonic 57.16 124.62 # SOURCE3 3 0.5348 - angle_coeff @angle:br-na-cd harmonic 57.16 124.62 # SOURCE3 3 same_as_br-na-cc - angle_coeff @angle:br-na-nc harmonic 59.86 119.42 # SOURCE3 4 1.6703 - angle_coeff @angle:br-na-nd harmonic 59.86 119.42 # SOURCE3 4 same_as_br-na-nc - angle_coeff @angle:br-na-os harmonic 63.92 104.99 # SOURCE3 1 0.0000 - angle_coeff @angle:br-na-p2 harmonic 75.91 121.01 # SOURCE3 1 - angle_coeff @angle:br-na-pc harmonic 76.39 120.26 # SOURCE3 3 2.1456 - angle_coeff @angle:br-na-pd harmonic 76.39 120.26 # SOURCE3 3 same_as_br-na-pc - angle_coeff @angle:br-na-ss harmonic 62.46 112.28 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-na-c1 harmonic 67.20 117.20 # SOURCE3 1 - angle_coeff @angle:c1-na-c2 harmonic 64.32 125.20 # SOURCE3 1 - angle_coeff @angle:c1-na-ca harmonic 66.54 120.57 # SOURCE3 1 - angle_coeff @angle:c1-na-cc harmonic 65.82 121.35 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-cd harmonic 65.82 121.35 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-nc harmonic 68.27 120.24 # SOURCE3 4 1.6849 - angle_coeff @angle:c1-na-nd harmonic 68.27 120.24 # SOURCE3 4 same_as_c1-na-nc - angle_coeff @angle:c1-na-os harmonic 70.24 106.96 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-na-p2 harmonic 76.49 122.25 # SOURCE3 1 - angle_coeff @angle:c1-na-pc harmonic 77.33 121.48 # SOURCE3 3 2.1681 - angle_coeff @angle:c1-na-pd harmonic 77.33 121.48 # SOURCE3 3 same_as_c1-na-pc - angle_coeff @angle:c1-na-ss harmonic 61.89 118.30 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-c2 harmonic 67.80 110.37 # SOURCE3 6 0.5121 - angle_coeff @angle:c2-na-c3 harmonic 64.23 117.20 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-na-ca harmonic 64.55 125.33 # SOURCE4 7 0.5648 - angle_coeff @angle:c2-na-cc harmonic 63.98 125.75 # SOURCE3 10 1.5856 - angle_coeff @angle:c2-na-cd harmonic 63.98 125.75 # SOURCE3 10 1.5856 - angle_coeff @angle:c2-na-cl harmonic 58.85 101.01 # SOURCE3 2 1.5799 - angle_coeff @angle:c2-na-f harmonic 68.64 103.11 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-hn harmonic 47.62 119.28 # SOURCE3 14 6.6027 - angle_coeff @angle:c2-na-i harmonic 58.98 106.74 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-n1 harmonic 66.27 124.81 # HF/6-31G* 1 - angle_coeff @angle:c2-na-n2 harmonic 65.80 125.00 # SOURCE3 1 - angle_coeff @angle:c2-na-n3 harmonic 64.64 124.80 # SOURCE3 1 - angle_coeff @angle:c2-na-n4 harmonic 65.19 121.32 # SOURCE3 1 - angle_coeff @angle:c2-na-n harmonic 65.63 124.70 # SOURCE3 1 - angle_coeff @angle:c2-na-na harmonic 65.14 124.60 # SOURCE3 1 - angle_coeff @angle:c2-na-nc harmonic 67.42 120.61 # CORR 9 - angle_coeff @angle:c2-na-nd harmonic 67.42 120.61 # CORR 9 - angle_coeff @angle:c2-na-nh harmonic 65.04 124.98 # SOURCE3 1 - angle_coeff @angle:c2-na-no harmonic 64.34 124.20 # SOURCE3 1 - angle_coeff @angle:c2-na-o harmonic 68.21 125.90 # SOURCE3 1 - angle_coeff @angle:c2-na-oh harmonic 65.80 123.90 # SOURCE3 1 - angle_coeff @angle:c2-na-os harmonic 68.53 110.33 # SOURCE3 4 3.2172 - angle_coeff @angle:c2-na-p2 harmonic 76.19 122.14 # SOURCE3 1 - angle_coeff @angle:c2-na-p3 harmonic 74.55 126.10 # SOURCE3 1 - angle_coeff @angle:c2-na-p4 harmonic 81.58 125.00 # SOURCE3 1 - angle_coeff @angle:c2-na-p5 harmonic 76.43 125.10 # SOURCE3 1 - angle_coeff @angle:c2-na-pc harmonic 76.96 121.56 # SOURCE3 3 1.6252 - angle_coeff @angle:c2-na-pd harmonic 76.96 121.56 # SOURCE3 3 same_as_c2-na-pc - angle_coeff @angle:c2-na-s4 harmonic 58.37 124.90 # SOURCE3 1 - angle_coeff @angle:c2-na-s6 harmonic 60.24 124.40 # SOURCE3 1 - angle_coeff @angle:c2-na-s harmonic 58.90 125.80 # SOURCE3 1 - angle_coeff @angle:c2-na-sh harmonic 60.23 125.10 # SOURCE3 1 - angle_coeff @angle:c2-na-ss harmonic 62.34 115.53 # SOURCE3 5 1.4036 - angle_coeff @angle:c3-na-c3 harmonic 60.72 125.59 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-na-ca harmonic 63.15 124.36 # SOURCE3 5 4.2557 - angle_coeff @angle:c3-na-cc harmonic 62.56 125.09 # SOURCE3 18 1.2138 - angle_coeff @angle:c3-na-cd harmonic 62.56 125.09 # SOURCE3 18 1.2138 - angle_coeff @angle:c3-na-cp harmonic 63.76 119.46 # SOURCE4 7 0.4108 - angle_coeff @angle:c3-na-n2 harmonic 65.48 120.05 # SOURCE4 5 0.8795 - angle_coeff @angle:c3-na-n harmonic 67.37 112.68 # SOURCE4 12 0.5122 - angle_coeff @angle:c3-na-nc harmonic 65.74 120.46 # SOURCE3 8 2.1625 - angle_coeff @angle:c3-na-nd harmonic 65.74 120.46 # SOURCE3 8 2.1625 - angle_coeff @angle:c3-na-os harmonic 68.91 104.39 # SOURCE3 3 1.2017 - angle_coeff @angle:c3-na-p2 harmonic 75.04 123.12 # SOURCE3 1 - angle_coeff @angle:c3-na-pc harmonic 75.89 122.11 # SOURCE3 3 2.8504 - angle_coeff @angle:c3-na-pd harmonic 75.89 122.11 # SOURCE3 3 same_as_c3-na-pc - angle_coeff @angle:c3-na-sh harmonic 63.38 110.28 # SOURCE3 1 - angle_coeff @angle:c3-na-ss harmonic 62.90 110.87 # SOURCE3 3 0.8260 - angle_coeff @angle:ca-na-ca harmonic 66.98 120.09 # SOURCE4 321 1.7366 - angle_coeff @angle:ca-na-cc harmonic 68.46 113.15 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cd harmonic 68.46 113.15 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cl harmonic 53.17 124.79 # SOURCE3 1 - angle_coeff @angle:ca-na-cp harmonic 65.88 120.96 # SOURCE4 20 1.2820 - angle_coeff @angle:ca-na-cx harmonic 63.07 124.09 # SOURCE4 12 1.8167 - angle_coeff @angle:ca-na-f harmonic 65.51 116.40 # SOURCE3 1 - angle_coeff @angle:ca-na-hn harmonic 47.63 125.59 # SOURCE4 437 1.1893 - angle_coeff @angle:ca-na-i harmonic 55.21 121.62 # SOURCE3 1 - angle_coeff @angle:ca-na-n2 harmonic 68.21 119.85 # SOURCE4 6 1.2043 - angle_coeff @angle:ca-na-n4 harmonic 66.37 120.19 # SOURCE3 1 - angle_coeff @angle:ca-na-n harmonic 67.34 122.00 # SOURCE3 1 - angle_coeff @angle:ca-na-na harmonic 66.29 123.76 # SOURCE3 1 - angle_coeff @angle:ca-na-nb harmonic 68.18 122.16 # SOURCE4 7 0.8543 - angle_coeff @angle:ca-na-nc harmonic 69.27 117.85 # SOURCE3 6 3.6536 - angle_coeff @angle:ca-na-nd harmonic 69.27 117.85 # SOURCE3 6 same_as_ca-na-nc - angle_coeff @angle:ca-na-nh harmonic 66.14 124.33 # SOURCE4 7 1.3855 - angle_coeff @angle:ca-na-o harmonic 71.14 119.99 # SOURCE4 51 1.2671 - angle_coeff @angle:ca-na-oh harmonic 66.69 124.08 # SOURCE3 1 - angle_coeff @angle:ca-na-os harmonic 69.70 109.46 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-na-p2 harmonic 75.51 125.85 # SOURCE3 1 - angle_coeff @angle:ca-na-p3 harmonic 75.50 124.38 # SOURCE3 1 - angle_coeff @angle:ca-na-p4 harmonic 82.41 124.97 # SOURCE3 1 - angle_coeff @angle:ca-na-p5 harmonic 77.51 123.30 # SOURCE3 1 - angle_coeff @angle:ca-na-pc harmonic 77.26 122.13 # SOURCE3 3 2.2393 - angle_coeff @angle:ca-na-pd harmonic 77.26 122.13 # SOURCE3 3 same_as_ca-na-pc - angle_coeff @angle:ca-na-py harmonic 72.61 140.88 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-na-s4 harmonic 60.55 117.23 # SOURCE3 1 - angle_coeff @angle:ca-na-s6 harmonic 61.55 120.69 # SOURCE3 1 - angle_coeff @angle:ca-na-s harmonic 59.27 125.64 # SOURCE3 1 - angle_coeff @angle:ca-na-sh harmonic 60.55 125.44 # SOURCE3 1 - angle_coeff @angle:ca-na-ss harmonic 59.16 129.91 # SOURCE4 8 0.1449 - angle_coeff @angle:cc-na-cc harmonic 68.94 109.90 # SOURCE3 109 1.5547 - angle_coeff @angle:cc-na-cd harmonic 63.88 128.01 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-na-ce harmonic 63.05 126.61 # SOURCE4 8 0.5158 - angle_coeff @angle:cc-na-cl harmonic 53.10 124.61 # SOURCE3 3 0.5208 - angle_coeff @angle:cc-na-f harmonic 64.60 118.03 # SOURCE3 4 0.3081 - angle_coeff @angle:cc-na-hn harmonic 47.02 125.50 # CORR 861 - angle_coeff @angle:cc-na-i harmonic 54.34 125.70 # SOURCE3 6 0.7821 - angle_coeff @angle:cc-na-n2 harmonic 66.83 122.96 # SOURCE3 15 0.9350 - angle_coeff @angle:cc-na-n4 harmonic 65.90 120.31 # SOURCE3 10 3.4394 - angle_coeff @angle:cc-na-n harmonic 66.52 123.19 # SOURCE3 13 0.3010 - angle_coeff @angle:cc-na-na harmonic 65.91 123.43 # SOURCE3 23 0.2088 - angle_coeff @angle:cc-na-nc harmonic 70.18 113.02 # SOURCE3 38 2.2867 - angle_coeff @angle:cc-na-nd harmonic 66.41 126.22 # CORR 124 - angle_coeff @angle:cc-na-nh harmonic 66.23 122.25 # SOURCE3 19 0.2010 - angle_coeff @angle:cc-na-no harmonic 65.40 121.78 # SOURCE3 9 0.3521 - angle_coeff @angle:cc-na-o harmonic 69.01 125.21 # SOURCE3 10 0.0124 - angle_coeff @angle:cc-na-oh harmonic 66.67 122.38 # SOURCE3 10 0.1570 - angle_coeff @angle:cc-na-os harmonic 67.01 116.86 # CORR 48 - angle_coeff @angle:cc-na-p2 harmonic 75.29 125.86 # SOURCE3 14 2.2993 - angle_coeff @angle:cc-na-p3 harmonic 75.02 125.25 # SOURCE3 8 0.1998 - angle_coeff @angle:cc-na-p4 harmonic 81.11 127.73 # SOURCE3 7 3.6077 - angle_coeff @angle:cc-na-p5 harmonic 76.81 124.70 # SOURCE3 13 1.4225 - angle_coeff @angle:cc-na-s4 harmonic 59.45 121.03 # SOURCE3 10 0.5589 - angle_coeff @angle:cc-na-s6 harmonic 60.98 122.19 # SOURCE3 10 0.9634 - angle_coeff @angle:cc-na-s harmonic 59.10 125.66 # SOURCE3 8 0.1880 - angle_coeff @angle:cc-na-sh harmonic 60.71 123.96 # SOURCE3 10 0.3424 - angle_coeff @angle:cc-na-ss harmonic 61.34 120.10 # CORR 44 - angle_coeff @angle:cd-na-cd harmonic 68.94 109.90 # SOURCE3 109 1.5547 - angle_coeff @angle:cd-na-cl harmonic 53.10 124.61 # SOURCE3 3 same_as_cc-na-cl - angle_coeff @angle:cd-na-f harmonic 64.60 118.03 # SOURCE3 4 0.3081 - angle_coeff @angle:cd-na-hn harmonic 47.02 125.50 # CORR 861 - angle_coeff @angle:cd-na-i harmonic 54.34 125.70 # SOURCE3 6 0.7821 - angle_coeff @angle:cd-na-n2 harmonic 66.83 122.96 # SOURCE3 15 0.9350 - angle_coeff @angle:cd-na-n4 harmonic 65.90 120.31 # SOURCE3 10 3.4394 - angle_coeff @angle:cd-na-n harmonic 66.52 123.19 # SOURCE3 13 0.3010 - angle_coeff @angle:cd-na-na harmonic 65.91 123.43 # SOURCE3 23 0.2088 - angle_coeff @angle:cd-na-nc harmonic 66.41 126.22 # CORR 124 - angle_coeff @angle:cd-na-nd harmonic 70.18 113.02 # SOURCE3 38 2.2867 - angle_coeff @angle:cd-na-nh harmonic 66.23 122.25 # SOURCE3 19 0.2010 - angle_coeff @angle:cd-na-no harmonic 65.40 121.78 # SOURCE3 9 0.3521 - angle_coeff @angle:cd-na-o harmonic 69.01 125.21 # SOURCE3 10 0.0124 - angle_coeff @angle:cd-na-oh harmonic 66.67 122.38 # SOURCE3 10 0.1570 - angle_coeff @angle:cd-na-os harmonic 67.01 116.86 # CORR 48 - angle_coeff @angle:cd-na-p2 harmonic 75.29 125.86 # SOURCE3 14 2.2993 - angle_coeff @angle:cd-na-p3 harmonic 75.02 125.25 # SOURCE3 8 0.1998 - angle_coeff @angle:cd-na-p4 harmonic 81.11 127.73 # SOURCE3 7 same_as_cc-na-p4 - angle_coeff @angle:cd-na-p5 harmonic 76.81 124.70 # SOURCE3 13 1.4225 - angle_coeff @angle:cd-na-s4 harmonic 59.45 121.03 # SOURCE3 10 0.5589 - angle_coeff @angle:cd-na-s6 harmonic 60.98 122.19 # SOURCE3 10 0.9634 - angle_coeff @angle:cd-na-s harmonic 59.10 125.66 # SOURCE3 8 0.1880 - angle_coeff @angle:cd-na-sh harmonic 60.71 123.96 # SOURCE3 10 0.3424 - angle_coeff @angle:cd-na-ss harmonic 61.34 120.10 # CORR 44 - angle_coeff @angle:cl-na-cl harmonic 48.73 122.80 # SOURCE3 1 - angle_coeff @angle:cl-na-nc harmonic 55.70 119.36 # SOURCE3 4 1.7128 - angle_coeff @angle:cl-na-nd harmonic 55.70 119.36 # SOURCE3 4 same_as_cl-na-nc - angle_coeff @angle:cl-na-os harmonic 58.63 106.58 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-na-p2 harmonic 68.67 121.29 # SOURCE3 1 - angle_coeff @angle:cl-na-pc harmonic 69.19 120.51 # SOURCE3 3 2.1985 - angle_coeff @angle:cl-na-pd harmonic 69.19 120.51 # SOURCE3 3 same_as_cl-na-pc - angle_coeff @angle:cl-na-ss harmonic 56.71 111.91 # SOURCE3 1 0.0000 - angle_coeff @angle:f-na-f harmonic 62.22 120.20 # SOURCE3 1 - angle_coeff @angle:f-na-nc harmonic 66.64 118.05 # SOURCE3 4 1.7931 - angle_coeff @angle:f-na-nd harmonic 66.64 118.05 # SOURCE3 4 same_as_f-na-nc - angle_coeff @angle:f-na-os harmonic 69.15 103.86 # SOURCE3 1 0.0000 - angle_coeff @angle:f-na-p2 harmonic 75.54 119.95 # SOURCE3 1 - angle_coeff @angle:f-na-pc harmonic 76.37 119.10 # SOURCE3 3 2.3967 - angle_coeff @angle:f-na-pd harmonic 76.37 119.10 # SOURCE3 3 same_as_f-na-pc - angle_coeff @angle:f-na-ss harmonic 63.34 108.01 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-na-hn harmonic 39.83 116.80 # SOURCE3 1 - angle_coeff @angle:hn-na-n harmonic 50.90 111.26 # SOURCE4 5 1.1280 - angle_coeff @angle:hn-na-nc harmonic 50.00 119.61 # SOURCE3 16 1.8079 - angle_coeff @angle:hn-na-nd harmonic 50.00 119.61 # SOURCE3 16 1.8079 - angle_coeff @angle:hn-na-os harmonic 51.44 101.41 # SOURCE3 7 3.0814 - angle_coeff @angle:hn-na-p2 harmonic 51.02 122.52 # SOURCE3 1 - angle_coeff @angle:hn-na-pc harmonic 51.81 121.48 # SOURCE3 3 2.9355 - angle_coeff @angle:hn-na-pd harmonic 51.81 121.48 # SOURCE3 3 same_as_hn-na-pc - angle_coeff @angle:hn-na-ss harmonic 42.24 113.95 # SOURCE3 1 0.0000 - angle_coeff @angle:i-na-i harmonic 58.32 124.20 # SOURCE3 1 - angle_coeff @angle:i-na-nc harmonic 56.94 120.03 # SOURCE3 4 2.0032 - angle_coeff @angle:i-na-nd harmonic 56.94 120.03 # SOURCE3 4 same_as_i-na-nc - angle_coeff @angle:i-na-os harmonic 59.85 109.91 # SOURCE3 1 0.0000 - angle_coeff @angle:i-na-p2 harmonic 73.36 122.28 # SOURCE3 1 - angle_coeff @angle:i-na-pc harmonic 73.81 121.40 # SOURCE3 3 2.4763 - angle_coeff @angle:i-na-pd harmonic 73.81 121.40 # SOURCE3 3 same_as_i-na-pc - angle_coeff @angle:i-na-ss harmonic 59.04 118.40 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-na-n2 harmonic 70.35 116.71 # SOURCE3 1 - angle_coeff @angle:n2-na-nc harmonic 69.85 119.96 # SOURCE3 4 4.5041 - angle_coeff @angle:n2-na-nd harmonic 69.85 119.96 # SOURCE3 4 same_as_n2-na-nc - angle_coeff @angle:n2-na-os harmonic 70.33 111.53 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-na-p2 harmonic 77.46 124.88 # SOURCE3 1 - angle_coeff @angle:n2-na-pc harmonic 78.60 123.18 # SOURCE3 3 4.7947 - angle_coeff @angle:n2-na-pd harmonic 78.60 123.18 # SOURCE3 3 same_as_n2-na-pc - angle_coeff @angle:n2-na-ss harmonic 61.71 124.64 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-na-n3 harmonic 65.77 124.00 # SOURCE3 1 - angle_coeff @angle:n4-na-n4 harmonic 68.57 111.70 # SOURCE3 1 - angle_coeff @angle:n4-na-nc harmonic 69.09 116.44 # SOURCE3 4 3.6604 - angle_coeff @angle:n4-na-nd harmonic 69.09 116.44 # SOURCE3 4 same_as_n4-na-nc - angle_coeff @angle:n4-na-os harmonic 71.61 102.97 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-na-p2 harmonic 77.04 123.56 # SOURCE3 1 - angle_coeff @angle:n4-na-pc harmonic 78.10 121.98 # SOURCE3 3 4.4884 - angle_coeff @angle:n4-na-pd harmonic 78.10 121.98 # SOURCE3 3 same_as_n4-na-pc - angle_coeff @angle:na-na-na harmonic 66.77 123.60 # SOURCE3 1 - angle_coeff @angle:na-na-nc harmonic 69.08 119.64 # SOURCE3 4 1.6920 - angle_coeff @angle:na-na-nd harmonic 69.08 119.64 # SOURCE3 4 same_as_na-na-nc - angle_coeff @angle:na-na-os harmonic 70.25 109.47 # SOURCE3 1 0.0000 - angle_coeff @angle:na-na-p2 harmonic 78.07 121.72 # SOURCE3 1 - angle_coeff @angle:na-na-pc harmonic 78.92 120.91 # SOURCE3 3 2.3033 - angle_coeff @angle:na-na-pd harmonic 78.92 120.91 # SOURCE3 3 same_as_na-na-pc - angle_coeff @angle:na-na-ss harmonic 63.50 116.50 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-na-nc harmonic 71.20 117.08 # SOURCE3 31 1.8121 - angle_coeff @angle:nc-na-nd harmonic 69.53 122.77 # SOURCE4 5 0.1352 - angle_coeff @angle:nc-na-nh harmonic 68.82 120.55 # SOURCE3 8 1.1436 - angle_coeff @angle:nc-na-no harmonic 68.19 119.15 # SOURCE3 4 1.6049 - angle_coeff @angle:nc-na-o harmonic 72.04 122.79 # SOURCE3 6 1.3154 - angle_coeff @angle:nc-na-oh harmonic 69.71 119.22 # SOURCE3 4 1.7201 - angle_coeff @angle:nc-na-os harmonic 68.30 119.65 # SOURCE3 4 1.5019 - angle_coeff @angle:nc-na-p2 harmonic 79.23 119.99 # SOURCE3 4 3.6009 - angle_coeff @angle:nc-na-p3 harmonic 78.72 120.07 # SOURCE3 4 3.7188 - angle_coeff @angle:nc-na-p4 harmonic 86.25 119.77 # SOURCE3 3 0.3747 - angle_coeff @angle:nc-na-p5 harmonic 80.84 118.95 # SOURCE3 4 3.1194 - angle_coeff @angle:nc-na-pc harmonic 80.31 118.66 # SOURCE3 27 1.5082 - angle_coeff @angle:nc-na-s4 harmonic 61.52 119.20 # SOURCE3 4 2.3841 - angle_coeff @angle:nc-na-s6 harmonic 63.45 119.24 # SOURCE3 4 2.2262 - angle_coeff @angle:nc-na-s harmonic 61.55 122.26 # SOURCE3 4 0.9173 - angle_coeff @angle:nc-na-sh harmonic 63.29 120.50 # SOURCE3 4 1.5016 - angle_coeff @angle:nc-na-ss harmonic 62.94 120.50 # SOURCE3 4 1.5615 - angle_coeff @angle:nd-na-nd harmonic 71.20 117.08 # SOURCE3 31 1.8121 - angle_coeff @angle:nd-na-nh harmonic 68.82 120.55 # SOURCE3 8 same_as_nc-na-nh - angle_coeff @angle:nd-na-no harmonic 68.19 119.15 # SOURCE3 4 same_as_nc-na-no - angle_coeff @angle:nd-na-o harmonic 72.04 122.79 # SOURCE3 6 same_as_nc-na-o - angle_coeff @angle:nd-na-oh harmonic 69.71 119.22 # SOURCE3 4 same_as_nc-na-oh - angle_coeff @angle:nd-na-os harmonic 68.30 119.65 # SOURCE3 4 same_as_nc-na-os - angle_coeff @angle:nd-na-p2 harmonic 79.23 119.99 # SOURCE3 4 same_as_nc-na-p2 - angle_coeff @angle:nd-na-p3 harmonic 78.72 120.07 # SOURCE3 4 same_as_nc-na-p3 - angle_coeff @angle:nd-na-p4 harmonic 86.25 119.77 # SOURCE3 3 same_as_nc-na-p4 - angle_coeff @angle:nd-na-p5 harmonic 80.84 118.95 # SOURCE3 4 same_as_nc-na-p5 - angle_coeff @angle:nd-na-pd harmonic 80.31 118.66 # SOURCE3 27 same_as_nc-na-pc - angle_coeff @angle:nd-na-s4 harmonic 61.52 119.20 # SOURCE3 4 same_as_nc-na-s4 - angle_coeff @angle:nd-na-s6 harmonic 63.45 119.24 # SOURCE3 4 same_as_nc-na-s6 - angle_coeff @angle:nd-na-s harmonic 61.55 122.26 # SOURCE3 4 same_as_nc-na-s - angle_coeff @angle:nd-na-sh harmonic 63.29 120.50 # SOURCE3 4 same_as_nc-na-sh - angle_coeff @angle:nd-na-ss harmonic 62.94 120.50 # SOURCE3 4 same_as_nc-na-ss - angle_coeff @angle:nh-na-nh harmonic 66.77 123.60 # SOURCE3 1 - angle_coeff @angle:nh-na-os harmonic 69.65 111.37 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-na-p2 harmonic 78.35 120.86 # SOURCE3 1 - angle_coeff @angle:nh-na-pc harmonic 79.10 120.38 # SOURCE3 6 1.3513 - angle_coeff @angle:nh-na-pd harmonic 79.10 120.38 # SOURCE3 6 same_as_nh-na-pc - angle_coeff @angle:nh-na-ss harmonic 64.66 112.35 # SOURCE3 2 5.2951 - angle_coeff @angle:n-na-n harmonic 67.78 123.80 # SOURCE3 1 - angle_coeff @angle:n-na-nc harmonic 69.61 119.85 # SOURCE3 4 1.6156 - angle_coeff @angle:n-na-nd harmonic 69.61 119.85 # SOURCE3 4 same_as_n-na-nc - angle_coeff @angle:no-na-no harmonic 65.22 122.80 # SOURCE3 1 - angle_coeff @angle:no-na-os harmonic 70.30 106.55 # SOURCE3 1 0.0000 - angle_coeff @angle:no-na-pc harmonic 78.65 120.11 # SOURCE3 3 2.0821 - angle_coeff @angle:no-na-pd harmonic 78.65 120.11 # SOURCE3 3 same_as_no-na-pc - angle_coeff @angle:n-na-os harmonic 72.34 104.71 # SOURCE3 1 0.0000 - angle_coeff @angle:no-na-ss harmonic 63.49 114.95 # SOURCE3 1 0.0000 - angle_coeff @angle:n-na-p2 harmonic 78.46 121.35 # SOURCE3 1 - angle_coeff @angle:n-na-pc harmonic 79.30 120.64 # SOURCE3 3 2.0168 - angle_coeff @angle:n-na-pd harmonic 79.30 120.64 # SOURCE3 3 same_as_n-na-pc - angle_coeff @angle:n-na-ss harmonic 63.84 116.10 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-na-oh harmonic 68.13 122.20 # SOURCE3 1 - angle_coeff @angle:oh-na-p2 harmonic 78.88 120.76 # SOURCE3 1 - angle_coeff @angle:oh-na-pc harmonic 79.74 119.99 # SOURCE3 3 2.1734 - angle_coeff @angle:oh-na-pd harmonic 79.74 119.99 # SOURCE3 3 same_as_oh-na-pc - angle_coeff @angle:oh-na-ss harmonic 64.88 113.04 # SOURCE3 1 0.0000 - angle_coeff @angle:o-na-o harmonic 74.03 126.20 # SOURCE3 1 - angle_coeff @angle:o-na-os harmonic 70.76 118.39 # SOURCE3 1 0.0000 - angle_coeff @angle:o-na-p2 harmonic 79.51 122.80 # SOURCE3 1 - angle_coeff @angle:o-na-pc harmonic 80.36 122.34 # SOURCE3 3 1.2908 - angle_coeff @angle:o-na-pd harmonic 80.36 122.34 # SOURCE3 3 same_as_o-na-pc - angle_coeff @angle:os-na-os harmonic 71.29 104.45 # SOURCE3 2 0.0983 - angle_coeff @angle:os-na-p2 harmonic 79.21 117.86 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-p3 harmonic 83.58 104.70 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-p5 harmonic 82.64 111.41 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-pc harmonic 79.09 119.91 # SOURCE3 3 1.9002 - angle_coeff @angle:os-na-pd harmonic 79.09 119.91 # SOURCE3 3 same_as_os-na-pc - angle_coeff @angle:os-na-s4 harmonic 64.81 105.88 # SOURCE3 2 0.0000 - angle_coeff @angle:os-na-s6 harmonic 64.80 112.00 # SOURCE3 2 0.0000 - angle_coeff @angle:os-na-ss harmonic 65.33 109.64 # SOURCE3 3 4.1395 - angle_coeff @angle:p2-na-p2 harmonic 96.62 120.91 # SOURCE3 1 - angle_coeff @angle:p2-na-p3 harmonic 94.74 124.80 # SOURCE3 1 - angle_coeff @angle:p2-na-p5 harmonic 96.33 123.99 # SOURCE3 1 - angle_coeff @angle:p2-na-pc harmonic 97.16 120.72 # SOURCE3 3 0.2407 - angle_coeff @angle:p2-na-pd harmonic 97.16 120.72 # SOURCE3 3 same_as_p2-na-pc - angle_coeff @angle:p2-na-s4 harmonic 74.88 122.47 # SOURCE3 1 - angle_coeff @angle:p2-na-s6 harmonic 76.31 122.50 # SOURCE3 1 - angle_coeff @angle:p2-na-s harmonic 75.69 121.85 # SOURCE3 1 - angle_coeff @angle:p2-na-sh harmonic 76.68 121.75 # SOURCE3 1 - angle_coeff @angle:p2-na-ss harmonic 76.38 121.88 # SOURCE3 1 - angle_coeff @angle:p3-na-p3 harmonic 93.72 126.60 # SOURCE3 1 - angle_coeff @angle:p3-na-pc harmonic 95.76 123.32 # SOURCE3 3 4.1781 - angle_coeff @angle:p3-na-pd harmonic 95.76 123.32 # SOURCE3 3 same_as_p3-na-pc - angle_coeff @angle:p5-na-p5 harmonic 97.06 124.60 # SOURCE3 1 - angle_coeff @angle:p5-na-pc harmonic 97.33 122.69 # SOURCE3 3 3.6738 - angle_coeff @angle:p5-na-pd harmonic 97.33 122.69 # SOURCE3 3 same_as_p5-na-pc - angle_coeff @angle:p5-na-ss harmonic 78.22 118.52 # SOURCE3 1 0.0000 - angle_coeff @angle:pc-na-pc harmonic 97.62 120.78 # SOURCE3 27 1.6457 - angle_coeff @angle:pc-na-s4 harmonic 75.52 121.51 # SOURCE3 3 2.7242 - angle_coeff @angle:pc-na-s6 harmonic 76.99 121.55 # SOURCE3 3 2.7065 - angle_coeff @angle:pc-na-s harmonic 76.17 121.47 # SOURCE3 3 1.0668 - angle_coeff @angle:pc-na-sh harmonic 77.28 121.08 # SOURCE3 3 1.8942 - angle_coeff @angle:pc-na-ss harmonic 76.97 121.20 # SOURCE3 3 1.9295 - angle_coeff @angle:pd-na-pd harmonic 97.62 120.78 # SOURCE3 27 same_as_pc-na-pc - angle_coeff @angle:pd-na-s4 harmonic 75.52 121.51 # SOURCE3 3 same_as_pc-na-s4 - angle_coeff @angle:pd-na-s6 harmonic 76.99 121.55 # SOURCE3 3 same_as_pc-na-s6 - angle_coeff @angle:pd-na-s harmonic 76.17 121.47 # SOURCE3 3 same_as_pc-na-s - angle_coeff @angle:pd-na-sh harmonic 77.28 121.08 # SOURCE3 3 same_as_pc-na-sh - angle_coeff @angle:pd-na-ss harmonic 76.97 121.20 # SOURCE3 3 same_as_pc-na-ss - angle_coeff @angle:py-na-py harmonic 122.69 78.25 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-na-s4 harmonic 58.05 124.20 # SOURCE3 1 - angle_coeff @angle:s4-na-s6 harmonic 62.00 112.86 # SOURCE3 1 - angle_coeff @angle:s4-na-ss harmonic 62.16 111.92 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-na-s6 harmonic 60.51 123.20 # SOURCE3 1 - angle_coeff @angle:s6-na-ss harmonic 61.44 119.10 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-na-sh harmonic 60.38 124.60 # SOURCE3 1 - angle_coeff @angle:sh-na-ss harmonic 61.63 118.79 # SOURCE3 1 0.0000 - angle_coeff @angle:s-na-s harmonic 58.55 126.00 # SOURCE3 1 - angle_coeff @angle:s-na-ss harmonic 62.52 112.49 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-na-ss harmonic 62.90 113.24 # SOURCE3 2 6.6084 - angle_coeff @angle:sy-na-sy harmonic 60.51 123.20 # SOURCE3 1 - angle_coeff @angle:ca-nb-ca harmonic 68.59 115.86 # SOURCE3 46 1.1645 - angle_coeff @angle:ca-nb-cp harmonic 68.01 118.04 # SOURCE4 58 0.7819 - angle_coeff @angle:ca-nb-cq harmonic 68.01 118.04 # SOURCE4 58 same as ca-nb-cp - angle_coeff @angle:ca-nb-nb harmonic 69.37 118.89 # SOURCE3 10 0.6031 - angle_coeff @angle:cp-nb-nb harmonic 68.79 121.11 # SOURCE4 12 0.4315 - angle_coeff @angle:nb-nb-nb harmonic 70.44 121.04 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n-br harmonic 66.59 116.20 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n-c harmonic 61.85 120.77 # SOURCE3 5 2.6390 - angle_coeff @angle:br-n-ca harmonic 62.07 118.19 # SOURCE3 1 - angle_coeff @angle:br-n-cc harmonic 62.34 118.19 # SOURCE3 1 same_as_br-n-cd - angle_coeff @angle:br-n-cd harmonic 62.34 118.19 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n-c1 harmonic 73.52 102.69 # SOURCE3 1 - angle_coeff @angle:c1-n-ca harmonic 65.90 118.88 # SOURCE3 1 - angle_coeff @angle:c1-n-cc harmonic 67.02 118.88 # SOURCE3 1 same_as_c1-n-cd - angle_coeff @angle:c1-n-cd harmonic 67.02 118.88 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-c2 harmonic 65.18 116.75 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-c3 harmonic 63.06 119.98 # SOURCE4 23 2.3373 - angle_coeff @angle:c2-n-ca harmonic 64.88 116.54 # SOURCE3 1 - angle_coeff @angle:c2-n-cc harmonic 65.85 116.54 # SOURCE3 1 same_as_c2-n-cd - angle_coeff @angle:c2-n-cd harmonic 65.85 116.54 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-hn harmonic 47.33 118.36 # SOURCE4 40 1.8005 - angle_coeff @angle:c3-n-c3 harmonic 63.13 115.56 # SOURCE4 392 2.0191 - angle_coeff @angle:c3-n-ca harmonic 62.76 119.96 # SOURCE4 165 2.0808 - angle_coeff @angle:c3-n-cc harmonic 63.33 121.00 # CORR 267 - angle_coeff @angle:c3-n-cd harmonic 63.33 121.00 # CORR 267 - angle_coeff @angle:c3-n-cy harmonic 62.51 117.11 # SOURCE4 49 1.0344 - angle_coeff @angle:c3-n-hn harmonic 46.04 116.78 # SOURCE3 39 2.1985 - angle_coeff @angle:c3-n-n2 harmonic 64.89 121.68 # SOURCE4 52 1.3175 - angle_coeff @angle:c3-n-n harmonic 66.40 114.82 # SOURCE4 9 0.7008 - angle_coeff @angle:c3-n-nc harmonic 66.97 115.21 # CORR 48 - angle_coeff @angle:c3-n-nd harmonic 66.97 115.21 # CORR 48 - angle_coeff @angle:c3-n-oh harmonic 66.88 113.05 # SOURCE4 31 0.8144 - angle_coeff @angle:c3-n-os harmonic 66.99 112.65 # SOURCE4 16 1.5399 - angle_coeff @angle:c3-n-sy harmonic 60.53 121.27 # SOURCE4 5 1.1298 - angle_coeff @angle:ca-n-ca harmonic 64.31 117.39 # SOURCE4 39 1.6465 - angle_coeff @angle:ca-n-cc harmonic 66.19 114.06 # CORR 34 - angle_coeff @angle:ca-n-cd harmonic 66.19 114.06 # CORR 34 - angle_coeff @angle:ca-n-cl harmonic 57.24 117.72 # SOURCE3 1 - angle_coeff @angle:ca-n-f harmonic 64.62 114.92 # SOURCE3 1 - angle_coeff @angle:ca-n-hn harmonic 47.36 115.94 # SOURCE4 537 1.8890 - angle_coeff @angle:ca-n-i harmonic 56.58 119.30 # SOURCE3 1 - angle_coeff @angle:ca-n-n2 harmonic 65.72 122.17 # SOURCE4 5 0.2545 - angle_coeff @angle:ca-n-n4 harmonic 64.15 122.98 # SOURCE3 1 - angle_coeff @angle:ca-n-n harmonic 66.30 118.54 # SOURCE4 21 0.3399 - angle_coeff @angle:ca-n-na harmonic 66.33 119.31 # SOURCE4 16 0.3168 - angle_coeff @angle:ca-n-nc harmonic 68.25 114.36 # CORR 6 - angle_coeff @angle:ca-n-nd harmonic 68.25 114.36 # CORR 6 - angle_coeff @angle:ca-n-nh harmonic 66.60 116.45 # SOURCE3 1 - angle_coeff @angle:ca-n-p2 harmonic 79.60 112.32 # SOURCE3 1 - angle_coeff @angle:ca-n-p3 harmonic 74.22 125.11 # SOURCE3 1 - angle_coeff @angle:ca-n-s4 harmonic 59.97 118.40 # SOURCE3 1 - angle_coeff @angle:ca-n-s6 harmonic 62.01 117.32 # SOURCE3 1 - angle_coeff @angle:ca-n-ss harmonic 62.15 116.60 # SOURCE3 1 - angle_coeff @angle:c-n-c1 harmonic 68.47 117.04 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-c2 harmonic 65.09 122.15 # SOURCE3 9 5.1016 - angle_coeff @angle:c-n-c3 harmonic 63.92 121.35 # SOURCE3 54 2.3808 - angle_coeff @angle:c3-nc-cd harmonic 67.60 109.51 # SOURCE3 9 5.4142 - angle_coeff @angle:c-n-c harmonic 65.33 127.14 # SOURCE4 514 2.0111 - angle_coeff @angle:c-n-ca harmonic 64.29 123.71 # SOURCE3 10 3.8159 - angle_coeff @angle:ca-nc-ca harmonic 70.73 109.95 # SOURCE3 1 - angle_coeff @angle:ca-nc-cd harmonic 72.43 104.94 # CORR 437 - angle_coeff @angle:ca-nc-n harmonic 73.68 104.69 # CORR 2 - angle_coeff @angle:ca-nc-na harmonic 74.57 102.74 # CORR 14 - angle_coeff @angle:ca-nc-os harmonic 73.08 104.48 # CORR 10 - angle_coeff @angle:ca-nc-ss harmonic 67.84 116.29 # SOURCE3 1 - angle_coeff @angle:c-n-cc harmonic 65.24 124.19 # SOURCE3 57 2.2262 - angle_coeff @angle:c-nc-ca harmonic 66.11 120.66 # CORR 2 - angle_coeff @angle:cc-n-cc harmonic 68.80 108.92 # SOURCE3 11 0.3167 - angle_coeff @angle:cc-nc-cc harmonic 70.50 104.34 # CORR 6 - angle_coeff @angle:cc-nc-cd harmonic 71.08 105.67 # CORR 1240 - angle_coeff @angle:c-nc-cd harmonic 66.18 120.48 # CORR 138 - angle_coeff @angle:cc-n-cl harmonic 57.67 117.72 # SOURCE3 1 same_as_cd-n-cl - angle_coeff @angle:cc-nc-na harmonic 73.38 102.97 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-nc-nd harmonic 72.54 107.94 # SOURCE3 6 1.4052 - angle_coeff @angle:c-n-cd harmonic 65.24 124.19 # SOURCE3 57 2.2262 - angle_coeff @angle:cd-nc-cd harmonic 68.53 117.28 # CORR 17 - angle_coeff @angle:cd-nc-n harmonic 69.66 117.19 # CORR 64 - angle_coeff @angle:cd-nc-na harmonic 74.24 103.73 # SOURCE3 122 2.3292 - angle_coeff @angle:cd-nc-nc harmonic 71.99 107.88 # CORR 355 - angle_coeff @angle:cd-nc-os harmonic 73.04 104.66 # CORR 116 - angle_coeff @angle:cd-nc-ss harmonic 70.36 108.15 # CORR 45 - angle_coeff @angle:c-n-ce harmonic 62.21 131.83 # SOURCE4 146 1.3048 - angle_coeff @angle:cc-n-f harmonic 65.61 114.92 # SOURCE3 1 same_as_cd-n-f - angle_coeff @angle:cc-n-hn harmonic 47.99 119.14 # CORR 276 - angle_coeff @angle:cc-n-i harmonic 56.61 119.30 # SOURCE3 1 same_as_cd-n-i - angle_coeff @angle:c-n-cl harmonic 58.34 116.35 # SOURCE4 11 0.6829 - angle_coeff @angle:cc-n-n2 harmonic 70.09 110.87 # SOURCE3 1 same_as_cd-n-n2 - angle_coeff @angle:cc-n-n harmonic 66.53 121.37 # SOURCE3 1 same_as_cd-n-n - angle_coeff @angle:cc-n-na harmonic 67.87 117.57 # SOURCE3 1 same_as_cd-n-na - angle_coeff @angle:cc-n-nc harmonic 70.08 112.03 # CORR 14 - angle_coeff @angle:cc-n-nh harmonic 67.30 117.52 # SOURCE3 1 same_as_cd-n-nh - angle_coeff @angle:cc-n-no harmonic 66.40 115.92 # SOURCE3 1 same_as_cd-n-no - angle_coeff @angle:cc-n-o harmonic 70.07 120.54 # SOURCE3 1 same_as_cd-n-o - angle_coeff @angle:cc-n-oh harmonic 67.32 118.15 # SOURCE3 1 same_as_cd-n-oh - angle_coeff @angle:cc-n-os harmonic 68.06 115.56 # SOURCE3 1 same_as_cd-n-os - angle_coeff @angle:cc-n-p2 harmonic 80.17 112.32 # SOURCE3 1 same_as_cd-n-p2 - angle_coeff @angle:cc-n-p3 harmonic 74.70 125.11 # SOURCE3 1 same_as_cd-n-p3 - angle_coeff @angle:cc-n-p5 harmonic 78.11 121.00 # SOURCE3 1 same_as_cd-n-p5 - angle_coeff @angle:cc-n-s4 harmonic 60.34 118.40 # SOURCE3 1 same_as_cd-n-s4 - angle_coeff @angle:cc-n-s6 harmonic 62.48 117.32 # SOURCE3 1 same_as_cd-n-s6 - angle_coeff @angle:cc-n-s harmonic 60.78 118.29 # SOURCE3 1 same_as_cd-n-s - angle_coeff @angle:cc-n-sh harmonic 61.64 119.13 # SOURCE3 1 same_as_cd-n-sh - angle_coeff @angle:cc-n-ss harmonic 62.62 116.60 # SOURCE3 2 same_as_cd-n-ss - angle_coeff @angle:c-n-cx harmonic 64.22 122.07 # SOURCE4 11 1.9478 - angle_coeff @angle:c-n-cy harmonic 72.26 94.23 # SOURCE4 270 1.3777 - angle_coeff @angle:cd-n-cd harmonic 68.80 108.92 # SOURCE3 11 same_as_cc-n-cc - angle_coeff @angle:cd-n-cl harmonic 57.67 117.72 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-f harmonic 65.61 114.92 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-hn harmonic 47.99 119.14 # CORR 276 - angle_coeff @angle:cd-n-i harmonic 56.61 119.30 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-n2 harmonic 70.09 110.87 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-n harmonic 66.53 121.37 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-na harmonic 67.87 117.57 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-nd harmonic 70.08 112.03 # CORR 14 - angle_coeff @angle:cd-n-nh harmonic 67.30 117.52 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-no harmonic 66.40 115.92 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-o harmonic 70.07 120.54 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-oh harmonic 67.32 118.15 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-os harmonic 68.06 115.56 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p2 harmonic 80.17 112.32 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p3 harmonic 74.70 125.11 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p5 harmonic 78.11 121.00 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s4 harmonic 60.34 118.40 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s6 harmonic 62.48 117.32 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s harmonic 60.78 118.29 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-sh harmonic 61.64 119.13 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-ss harmonic 62.62 116.60 # SOURCE3 2 1.8318 - angle_coeff @angle:ce-n-cy harmonic 64.70 111.89 # CORR 152 - angle_coeff @angle:c-n-f harmonic 68.30 108.63 # SOURCE3 3 4.6785 - angle_coeff @angle:cf-n-cy harmonic 64.70 111.89 # CORR 152 - angle_coeff @angle:c-n-hn harmonic 49.21 118.46 # SOURCE3 157 2.4094 - angle_coeff @angle:c-n-i harmonic 56.34 120.38 # SOURCE3 5 2.1600 - angle_coeff @angle:cl-n-cl harmonic 54.70 111.69 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-n2 harmonic 68.06 120.59 # SOURCE3 9 3.2410 - angle_coeff @angle:c-n-n3 harmonic 67.13 120.43 # SOURCE3 5 0.9481 - angle_coeff @angle:c-n-n4 harmonic 68.85 112.32 # SOURCE3 5 1.2622 - angle_coeff @angle:c-n-n harmonic 68.18 118.42 # SOURCE3 10 2.8922 - angle_coeff @angle:c-n-na harmonic 68.25 119.20 # SOURCE3 11 2.3032 - angle_coeff @angle:na-nc-nd harmonic 75.97 105.47 # SOURCE3 6 0.6349 - angle_coeff @angle:c-n-nc harmonic 67.16 125.19 # CORR 84 - angle_coeff @angle:nc-nc-nd harmonic 73.11 111.29 # CORR 61 - angle_coeff @angle:c-n-nd harmonic 67.16 125.19 # CORR 84 - angle_coeff @angle:nd-nc-os harmonic 74.42 107.22 # SOURCE3 3 0.4707 - angle_coeff @angle:c-n-nh harmonic 68.02 117.81 # SOURCE4 21 1.5935 - angle_coeff @angle:c-n-no harmonic 66.47 118.16 # SOURCE3 4 5.4870 - angle_coeff @angle:c-n-o harmonic 71.64 118.90 # SOURCE3 9 5.4085 - angle_coeff @angle:c-n-oh harmonic 69.53 113.39 # SOURCE3 6 1.3345 - angle_coeff @angle:c-n-os harmonic 69.60 113.14 # SOURCE3 7 3.0839 - angle_coeff @angle:c-n-p2 harmonic 76.53 124.56 # SOURCE3 8 3.6907 - angle_coeff @angle:c-n-p3 harmonic 75.82 122.54 # SOURCE3 9 4.4802 - angle_coeff @angle:c-n-p4 harmonic 76.84 123.44 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-p5 harmonic 76.23 128.50 # SOURCE4 6 0.5353 - angle_coeff @angle:c-n-pc harmonic 77.00 122.23 # SOURCE3 3 2.8787 - angle_coeff @angle:c-n-pd harmonic 77.00 122.23 # SOURCE3 3 same_as_c-n-pc - angle_coeff @angle:c-n-s4 harmonic 60.09 120.41 # SOURCE3 4 3.1760 - angle_coeff @angle:c-n-s6 harmonic 60.86 125.01 # SOURCE4 13 1.6314 - angle_coeff @angle:c-n-s harmonic 59.04 126.55 # SOURCE3 3 4.3365 - angle_coeff @angle:c-n-sh harmonic 61.87 119.54 # SOURCE3 4 1.7681 - angle_coeff @angle:c-n-ss harmonic 61.97 120.37 # SOURCE3 7 1.4450 - angle_coeff @angle:c-n-sy harmonic 60.91 124.81 # SOURCE4 51 1.0517 - angle_coeff @angle:cx-n-hn harmonic 46.26 118.58 # SOURCE4 5 0.3288 - angle_coeff @angle:cx-n-os harmonic 97.40 54.04 # SOURCE3 1 0.0000 - angle_coeff @angle:cy-n-hn harmonic 45.34 119.00 # SOURCE4 65 1.3840 - angle_coeff @angle:c3-nd-cc harmonic 67.60 109.51 # SOURCE3 9 same_as_c3-nc-cd - angle_coeff @angle:ca-nd-ca harmonic 70.73 109.95 # SOURCE3 1 same_as_ca-nc-ca - angle_coeff @angle:ca-nd-cc harmonic 72.43 104.94 # CORR 437 - angle_coeff @angle:ca-nd-n harmonic 73.68 104.69 # CORR 2 - angle_coeff @angle:ca-nd-na harmonic 74.57 102.74 # CORR 14 - angle_coeff @angle:ca-nd-nc harmonic 73.55 108.41 # SOURCE4 9 0.1575 - angle_coeff @angle:ca-nd-os harmonic 73.08 104.48 # CORR 10 - angle_coeff @angle:ca-nd-ss harmonic 67.84 116.29 # SOURCE3 1 same_as_ca-nc-ss - angle_coeff @angle:c-nd-ca harmonic 66.11 120.66 # CORR 2 - angle_coeff @angle:c-nd-cc harmonic 66.18 120.48 # CORR 138 - angle_coeff @angle:cc-nd-cc harmonic 68.53 117.28 # CORR 17 - angle_coeff @angle:cc-nd-cd harmonic 71.08 105.67 # CORR 1240 - angle_coeff @angle:cc-nd-n harmonic 69.66 117.19 # CORR 64 - angle_coeff @angle:cc-nd-na harmonic 74.24 103.73 # SOURCE3 122 2.3292 - angle_coeff @angle:cc-nd-nd harmonic 71.99 107.88 # CORR 355 - angle_coeff @angle:cc-nd-os harmonic 73.04 104.66 # CORR 116 - angle_coeff @angle:cc-nd-ss harmonic 70.36 108.15 # CORR 45 - angle_coeff @angle:cd-nd-cd harmonic 70.50 104.34 # CORR 6 - angle_coeff @angle:cd-nd-na harmonic 73.38 102.97 # SOURCE3 1 same_as_cc-nc-na - angle_coeff @angle:cd-nd-nc harmonic 72.54 107.94 # SOURCE3 6 1.4052 - angle_coeff @angle:na-nd-nc harmonic 75.97 105.47 # SOURCE3 6 0.6349 - angle_coeff @angle:nc-nd-nd harmonic 73.11 111.29 # CORR 61 - angle_coeff @angle:nc-nd-os harmonic 74.42 107.22 # SOURCE3 3 same_as_nd-nc-os - angle_coeff @angle:c1-ne-ca harmonic 60.41 150.84 # CORR 9 - angle_coeff @angle:c1-ne-cg harmonic 66.00 140.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-ne-ca harmonic 66.09 120.84 # CORR 55 - angle_coeff @angle:c2-ne-ce harmonic 67.33 118.17 # SOURCE3 3 1.2374 - angle_coeff @angle:c2-ne-cg harmonic 68.36 123.58 # SOURCE4 12 0.8560 - angle_coeff @angle:c2-ne-n2 harmonic 74.56 113.31 # SOURCE3 1 - angle_coeff @angle:c2-ne-ne harmonic 69.17 110.86 # SOURCE3 7 4.5874 - angle_coeff @angle:c2-ne-p2 harmonic 80.83 134.03 # SOURCE3 1 - angle_coeff @angle:c2-ne-pe harmonic 79.24 120.52 # SOURCE3 8 8.1381 - angle_coeff @angle:c2-ne-px harmonic 80.57 117.75 # SOURCE3 5 0.8581 - angle_coeff @angle:c2-ne-py harmonic 84.33 117.04 # SOURCE3 3 1.4398 - angle_coeff @angle:c2-ne-sx harmonic 60.95 111.98 # SOURCE3 3 0.4090 - angle_coeff @angle:c2-ne-sy harmonic 61.78 118.92 # CORR 9 - angle_coeff @angle:ca-ne-cf harmonic 65.56 121.98 # CORR 15 - angle_coeff @angle:ca-ne-n2 harmonic 69.73 114.06 # CORR 11 - angle_coeff @angle:ca-ne-nf harmonic 69.69 115.12 # CORR 44 - angle_coeff @angle:ca-ne-o harmonic 71.10 113.96 # SOURCE3 3 1.1253 - angle_coeff @angle:ca-ne-p2 harmonic 83.08 118.09 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ne-s harmonic 65.75 120.11 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ne-c2 harmonic 67.85 118.53 # CORR 6 - angle_coeff @angle:ce-ne-n2 harmonic 71.16 111.19 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-o harmonic 72.26 112.16 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-p2 harmonic 83.85 117.02 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-s harmonic 67.15 116.28 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-n1 harmonic 71.71 120.20 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-ne-n2 harmonic 73.16 113.39 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-o harmonic 74.43 114.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-ne-p2 harmonic 84.75 119.57 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-s harmonic 68.28 117.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ne-sy harmonic 61.66 116.05 # SOURCE4 6 1.2661 - angle_coeff @angle:n2-ne-n2 harmonic 78.59 107.22 # SOURCE3 1 - angle_coeff @angle:n2-ne-ne harmonic 70.94 110.72 # SOURCE3 9 6.1488 - angle_coeff @angle:n2-ne-o harmonic 78.09 114.10 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-p2 harmonic 91.59 109.66 # SOURCE3 1 - angle_coeff @angle:n2-ne-pe harmonic 84.18 112.15 # SOURCE3 7 6.5273 - angle_coeff @angle:n2-ne-px harmonic 83.20 115.97 # SOURCE3 3 1.9854 - angle_coeff @angle:n2-ne-py harmonic 87.34 114.60 # SOURCE3 3 2.9261 - angle_coeff @angle:n2-ne-s harmonic 71.27 115.90 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-sx harmonic 63.80 107.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-sy harmonic 65.46 111.21 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-ne-o harmonic 72.28 110.45 # SOURCE3 10 1.8535 - angle_coeff @angle:ne-ne-p2 harmonic 85.32 114.39 # SOURCE3 6 4.0528 - angle_coeff @angle:ne-ne-s harmonic 67.59 115.95 # SOURCE3 6 3.4604 - angle_coeff @angle:o-ne-o harmonic 76.91 124.09 # SOURCE3 2 8.7534 - angle_coeff @angle:o-ne-pe harmonic 78.32 132.32 # SOURCE3 11 23.9559 - angle_coeff @angle:o-ne-px harmonic 86.11 110.62 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ne-py harmonic 90.01 110.79 # SOURCE3 4 1.6818 - angle_coeff @angle:o-ne-s harmonic 71.99 117.19 # SOURCE3 2 0.0225 - angle_coeff @angle:o-ne-sx harmonic 63.79 108.92 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ne-sy harmonic 66.05 111.34 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-pe harmonic 104.56 116.81 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-px harmonic 100.10 128.35 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-py harmonic 105.15 123.47 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-sx harmonic 80.48 112.12 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-sy harmonic 81.80 115.73 # SOURCE3 1 0.0000 - angle_coeff @angle:pe-ne-s harmonic 83.52 115.73 # SOURCE3 1 0.0000 - angle_coeff @angle:px-ne-s harmonic 78.54 131.84 # SOURCE3 1 0.0000 - angle_coeff @angle:py-ne-s harmonic 86.30 116.18 # SOURCE3 4 3.7135 - angle_coeff @angle:s-ne-s harmonic 68.65 120.87 # SOURCE3 1 0.0000 - angle_coeff @angle:s-ne-sx harmonic 63.66 112.96 # SOURCE3 1 0.0000 - angle_coeff @angle:s-ne-sy harmonic 63.94 119.63 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nf-ca harmonic 60.41 150.84 # CORR 9 - angle_coeff @angle:c1-nf-ch harmonic 66.00 140.00 # SOURCE2 1 same_as_c1-ne-cg - angle_coeff @angle:c2-nf-ca harmonic 66.09 120.84 # CORR 55 - angle_coeff @angle:c2-nf-cf harmonic 67.33 118.17 # SOURCE3 3 same_as_c2-ne-ce - angle_coeff @angle:c2-nf-n2 harmonic 74.56 113.31 # SOURCE3 1 same_as_c2-ne-n2 - angle_coeff @angle:c2-nf-nf harmonic 69.17 110.86 # SOURCE3 7 same_as_c2-ne-ne - angle_coeff @angle:c2-nf-p2 harmonic 80.83 134.03 # SOURCE3 1 same_as_c2-ne-p2 - angle_coeff @angle:c2-nf-pf harmonic 79.24 120.52 # SOURCE3 8 same_as_c2-ne-pe - angle_coeff @angle:c2-nf-px harmonic 80.57 117.75 # SOURCE3 5 same_as_c2-ne-px - angle_coeff @angle:c2-nf-py harmonic 84.33 117.04 # SOURCE3 3 same_as_c2-ne-py - angle_coeff @angle:c2-nf-sx harmonic 60.95 111.98 # SOURCE3 3 same_as_c2-ne-sx - angle_coeff @angle:c2-nf-sy harmonic 61.78 118.92 # CORR 9 - angle_coeff @angle:ca-nf-ce harmonic 65.56 121.98 # CORR 15 - angle_coeff @angle:ca-nf-n2 harmonic 69.73 114.06 # CORR 11 - angle_coeff @angle:ca-nf-ne harmonic 69.69 115.12 # CORR 44 - angle_coeff @angle:ca-nf-o harmonic 71.10 113.96 # SOURCE3 3 same_as_ca-ne-o - angle_coeff @angle:ca-nf-p2 harmonic 83.08 118.09 # SOURCE3 1 same_as_ca-ne-p2 - angle_coeff @angle:ca-nf-s harmonic 65.75 120.11 # SOURCE3 1 same_as_ca-ne-s - angle_coeff @angle:c-nf-c2 harmonic 67.85 118.53 # CORR 6 - angle_coeff @angle:cf-nf-n2 harmonic 71.16 111.19 # SOURCE3 1 same_as_ce-ne-n2 - angle_coeff @angle:cf-nf-o harmonic 72.26 112.16 # SOURCE3 1 same_as_ce-ne-o - angle_coeff @angle:cf-nf-p2 harmonic 83.85 117.02 # SOURCE3 1 same_as_ce-ne-p2 - angle_coeff @angle:cf-nf-s harmonic 67.15 116.28 # SOURCE3 1 same_as_ce-ne-s - angle_coeff @angle:ch-nf-n1 harmonic 71.71 120.20 # SOURCE2 1 same_as_cg-ne-n1 - angle_coeff @angle:ch-nf-n2 harmonic 73.16 113.39 # SOURCE3 1 same_as_cg-ne-n2 - angle_coeff @angle:ch-nf-o harmonic 74.43 114.70 # SOURCE2 1 same_as_cg-ne-o - angle_coeff @angle:ch-nf-p2 harmonic 84.75 119.57 # SOURCE3 1 same_as_cg-ne-p2 - angle_coeff @angle:ch-nf-s harmonic 68.28 117.70 # SOURCE3 1 same_as_cg-ne-s - angle_coeff @angle:f-n-f harmonic 67.90 102.98 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-nf-n2 harmonic 78.59 107.22 # SOURCE3 1 same_as_n2-ne-n2 - angle_coeff @angle:n2-nf-nf harmonic 70.94 110.72 # SOURCE3 9 same_as_n2-ne-ne - angle_coeff @angle:n2-nf-o harmonic 78.09 114.10 # SOURCE3 1 same_as_n2-ne-o - angle_coeff @angle:n2-nf-p2 harmonic 91.59 109.66 # SOURCE3 1 same_as_n2-ne-p2 - angle_coeff @angle:n2-nf-pf harmonic 84.18 112.15 # SOURCE3 7 same_as_n2-ne-pe - angle_coeff @angle:n2-nf-px harmonic 83.20 115.97 # SOURCE3 3 same_as_n2-ne-px - angle_coeff @angle:n2-nf-py harmonic 87.34 114.60 # SOURCE3 3 same_as_n2-ne-py - angle_coeff @angle:n2-nf-s harmonic 71.27 115.90 # SOURCE3 1 same_as_n2-ne-s - angle_coeff @angle:n2-nf-sx harmonic 63.80 107.29 # SOURCE3 1 same_as_n2-ne-sx - angle_coeff @angle:n2-nf-sy harmonic 65.46 111.21 # SOURCE3 1 same_as_n2-ne-sy - angle_coeff @angle:nf-nf-o harmonic 72.28 110.45 # SOURCE3 10 same_as_ne-ne-o - angle_coeff @angle:nf-nf-p2 harmonic 85.32 114.39 # SOURCE3 6 same_as_ne-ne-p2 - angle_coeff @angle:nf-nf-s harmonic 67.59 115.95 # SOURCE3 6 same_as_ne-ne-s - angle_coeff @angle:o-nf-o harmonic 76.91 124.09 # SOURCE3 2 same_as_o-ne-o - angle_coeff @angle:o-nf-pf harmonic 78.32 132.32 # SOURCE3 11 same_as_o-ne-pe - angle_coeff @angle:o-nf-px harmonic 86.11 110.62 # SOURCE3 1 same_as_o-ne-px - angle_coeff @angle:o-nf-py harmonic 90.01 110.79 # SOURCE3 4 same_as_o-ne-py - angle_coeff @angle:o-nf-s harmonic 71.99 117.19 # SOURCE3 2 same_as_o-ne-s - angle_coeff @angle:o-nf-sx harmonic 63.79 108.92 # SOURCE3 1 same_as_o-ne-sx - angle_coeff @angle:o-nf-sy harmonic 66.05 111.34 # SOURCE3 1 same_as_o-ne-sy - angle_coeff @angle:p2-nf-pf harmonic 104.56 116.81 # SOURCE3 1 same_as_p2-ne-pe - angle_coeff @angle:p2-nf-px harmonic 100.10 128.35 # SOURCE3 1 same_as_p2-ne-px - angle_coeff @angle:p2-nf-py harmonic 105.15 123.47 # SOURCE3 1 same_as_p2-ne-py - angle_coeff @angle:p2-nf-sx harmonic 80.48 112.12 # SOURCE3 1 same_as_p2-ne-sx - angle_coeff @angle:p2-nf-sy harmonic 81.80 115.73 # SOURCE3 1 same_as_p2-ne-sy - angle_coeff @angle:pf-nf-s harmonic 83.52 115.73 # SOURCE3 1 same_as_pe-ne-s - angle_coeff @angle:px-nf-s harmonic 78.54 131.84 # SOURCE3 1 same_as_px-ne-s - angle_coeff @angle:py-nf-s harmonic 86.30 116.18 # SOURCE3 4 same_as_py-ne-s - angle_coeff @angle:s-nf-s harmonic 68.65 120.87 # SOURCE3 1 same_as_s-ne-s - angle_coeff @angle:s-nf-sx harmonic 63.66 112.96 # SOURCE3 1 same_as_s-ne-sx - angle_coeff @angle:s-nf-sy harmonic 63.94 119.63 # SOURCE3 1 same_as_s-ne-sy - angle_coeff @angle:br-nh-br harmonic 67.09 106.27 # SOURCE3 1 - angle_coeff @angle:br-nh-ca harmonic 62.04 111.88 # SOURCE3 1 0.0000 - angle_coeff @angle:br-nh-hn harmonic 42.11 101.56 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nh-c1 harmonic 68.33 116.98 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nh-c2 harmonic 66.36 122.71 # SOURCE4 5 1.0077 - angle_coeff @angle:c1-nh-ca harmonic 66.22 122.36 # SOURCE3 3 1.2016 - angle_coeff @angle:c1-nh-hn harmonic 49.55 117.30 # SOURCE4 8 0.7120 - angle_coeff @angle:c2-nh-c2 harmonic 65.54 124.50 # SOURCE4 43 1.7515 - angle_coeff @angle:c2-nh-c3 harmonic 63.17 123.71 # SOURCE3 8 3.5348 - angle_coeff @angle:c2-nh-ca harmonic 64.59 127.34 # SOURCE4 97 2.4321 - angle_coeff @angle:c2-nh-cc harmonic 64.92 126.03 # CORR 11 - angle_coeff @angle:c2-nh-cd harmonic 64.92 126.03 # CORR 11 - angle_coeff @angle:c2-nh-cx harmonic 63.08 124.44 # SOURCE4 10 1.6817 - angle_coeff @angle:c2-nh-hn harmonic 49.62 114.89 # SOURCE4 1000 1.4571 - angle_coeff @angle:c2-nh-n2 harmonic 68.36 120.00 # SOURCE4 33 1.1823 - angle_coeff @angle:c2-nh-n3 harmonic 67.57 116.98 # SOURCE4 14 1.4183 - angle_coeff @angle:c2-nh-no harmonic 66.09 125.63 # SOURCE4 7 0.7554 - angle_coeff @angle:c2-nh-oh harmonic 69.45 112.51 # SOURCE4 12 1.1687 - angle_coeff @angle:c2-nh-os harmonic 69.27 112.93 # SOURCE4 6 0.3945 - angle_coeff @angle:c2-nh-sy harmonic 61.76 121.13 # SOURCE4 10 0.5133 - angle_coeff @angle:c3-nh-c3 harmonic 63.53 114.44 # SOURCE4 523 2.1428 - angle_coeff @angle:c3-nh-ca harmonic 64.56 117.77 # SOURCE3 8 1.7521 - angle_coeff @angle:c3-nh-cc harmonic 64.17 119.23 # CORR 163 - angle_coeff @angle:c3-nh-cd harmonic 64.17 119.23 # CORR 163 - angle_coeff @angle:c3-nh-cf harmonic 63.47 119.92 # SOURCE4 20 1.8571 - angle_coeff @angle:c3-nh-cz harmonic 63.01 125.51 # SOURCE4 12 0.5177 - angle_coeff @angle:c3-nh-hn harmonic 46.46 114.95 # SOURCE3 19 2.4787 - angle_coeff @angle:c3-nh-n2 harmonic 67.89 112.35 # SOURCE3 9 4.0058 - angle_coeff @angle:c3-nh-n harmonic 67.10 111.71 # SOURCE4 6 2.4251 - angle_coeff @angle:c3-nh-na harmonic 66.92 112.43 # SOURCE4 8 1.4219 - angle_coeff @angle:c3-nh-p2 harmonic 77.12 123.35 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-nh-sy harmonic 61.91 116.12 # SOURCE4 13 1.2830 - angle_coeff @angle:ca-nh-ca harmonic 64.34 127.46 # SOURCE3 2 0.0002 - angle_coeff @angle:ca-nh-cc harmonic 63.77 129.77 # CORR 38 - angle_coeff @angle:ca-nh-cd harmonic 63.77 129.77 # CORR 38 - angle_coeff @angle:ca-nh-cl harmonic 57.67 113.15 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-cx harmonic 63.11 123.63 # SOURCE4 36 0.5899 - angle_coeff @angle:ca-nh-f harmonic 67.90 106.09 # SOURCE3 3 1.0660 - angle_coeff @angle:ca-nh-hn harmonic 49.08 116.13 # SOURCE4 1780 1.2853 - angle_coeff @angle:ca-nh-i harmonic 55.55 117.83 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-n1 harmonic 69.37 117.13 # HF/6-31G* 1 - angle_coeff @angle:ca-nh-n2 harmonic 67.82 121.11 # SOURCE4 19 0.9700 - angle_coeff @angle:ca-nh-n3 harmonic 68.18 114.21 # SOURCE3 6 2.2412 - angle_coeff @angle:ca-nh-n4 harmonic 68.56 108.94 # SOURCE3 5 0.6562 - angle_coeff @angle:ca-nh-n harmonic 68.07 116.15 # SOURCE4 12 0.8135 - angle_coeff @angle:ca-nh-na harmonic 68.58 114.54 # SOURCE3 8 0.7807 - angle_coeff @angle:ca-nh-nh harmonic 68.49 114.87 # SOURCE3 6 2.1432 - angle_coeff @angle:ca-nh-no harmonic 69.19 113.92 # SOURCE3 4 2.9561 - angle_coeff @angle:ca-nh-o harmonic 69.64 121.92 # SOURCE3 2 3.9630 - angle_coeff @angle:ca-nh-oh harmonic 69.15 112.80 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-os harmonic 69.93 110.17 # SOURCE3 3 0.6448 - angle_coeff @angle:ca-nh-p2 harmonic 77.99 125.27 # SOURCE3 8 5.1798 - angle_coeff @angle:ca-nh-p3 harmonic 76.07 125.70 # SOURCE3 3 5.7796 - angle_coeff @angle:ca-nh-p4 harmonic 77.43 124.01 # SOURCE3 3 2.5810 - angle_coeff @angle:ca-nh-p5 harmonic 78.16 125.61 # SOURCE3 3 0.5287 - angle_coeff @angle:ca-nh-s4 harmonic 62.13 115.62 # SOURCE3 3 0.3434 - angle_coeff @angle:ca-nh-s6 harmonic 61.56 123.53 # SOURCE4 33 2.0385 - angle_coeff @angle:ca-nh-s harmonic 59.38 122.54 # SOURCE3 3 2.7001 - angle_coeff @angle:ca-nh-sh harmonic 61.78 121.41 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-ss harmonic 61.75 121.50 # SOURCE3 3 2.6255 - angle_coeff @angle:ca-nh-sy harmonic 60.64 125.26 # SOURCE4 41 1.7517 - angle_coeff @angle:cc-nh-cx harmonic 63.09 123.72 # CORR 58 - angle_coeff @angle:cc-nh-hn harmonic 48.86 117.16 # SOURCE3 11 2.6137 - angle_coeff @angle:cc-nh-n2 harmonic 68.23 119.66 # SOURCE4 5 1.3903 - angle_coeff @angle:cc-nh-sy harmonic 61.22 122.91 # SOURCE4 23 1.2029 - angle_coeff @angle:cd-nh-cx harmonic 63.09 123.72 # CORR 58 - angle_coeff @angle:cd-nh-hn harmonic 48.86 117.16 # SOURCE3 11 2.6137 - angle_coeff @angle:ce-nh-hn harmonic 48.38 115.62 # CORR 203 - angle_coeff @angle:ce-nh-o harmonic 66.85 129.43 # CORR 2 - angle_coeff @angle:ce-nh-sy harmonic 63.58 112.97 # SOURCE4 7 1.0636 - angle_coeff @angle:cf-nh-hn harmonic 48.38 115.62 # CORR 203 - angle_coeff @angle:cf-nh-o harmonic 66.85 129.43 # CORR 2 - angle_coeff @angle:cl-nh-cl harmonic 54.43 106.60 # SOURCE3 1 - angle_coeff @angle:cl-nh-hn harmonic 40.07 104.14 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-nh-cx harmonic 86.53 62.02 # SOURCE4 45 0.6189 - angle_coeff @angle:cx-nh-hn harmonic 45.79 118.89 # SOURCE4 8 0.1391 - angle_coeff @angle:cz-nh-hn harmonic 48.79 121.24 # SOURCE4 40 0.5682 - angle_coeff @angle:f-nh-f harmonic 66.93 101.70 # SOURCE3 1 0.0000 - angle_coeff @angle:f-nh-hn harmonic 49.80 101.23 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-hn harmonic 40.05 114.85 # SOURCE4 1108 2.0811 - angle_coeff @angle:hn-nh-i harmonic 36.55 107.57 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-n1 harmonic 52.31 110.57 # HF/6-31G* 1 - angle_coeff @angle:hn-nh-n2 harmonic 50.08 118.22 # SOURCE4 75 2.3319 - angle_coeff @angle:hn-nh-n3 harmonic 50.05 109.12 # SOURCE3 5 2.3680 - angle_coeff @angle:hn-nh-n4 harmonic 49.69 104.40 # SOURCE3 3 0.5056 - angle_coeff @angle:hn-nh-n harmonic 50.89 107.96 # SOURCE4 16 1.2025 - angle_coeff @angle:hn-nh-na harmonic 50.95 107.91 # SOURCE3 26 1.5528 - angle_coeff @angle:hn-nh-nh harmonic 50.32 110.64 # SOURCE4 8 1.3390 - angle_coeff @angle:hn-nh-no harmonic 50.99 109.93 # SOURCE4 7 0.2027 - angle_coeff @angle:hn-nh-o harmonic 52.99 116.45 # SOURCE3 2 0.6063 - angle_coeff @angle:hn-nh-oh harmonic 51.13 106.55 # SOURCE4 8 0.4590 - angle_coeff @angle:hn-nh-os harmonic 51.51 104.76 # SOURCE3 3 0.4883 - angle_coeff @angle:hn-nh-p2 harmonic 54.38 118.18 # SOURCE3 21 3.6927 - angle_coeff @angle:hn-nh-p3 harmonic 53.06 116.19 # SOURCE3 3 3.0539 - angle_coeff @angle:hn-nh-p4 harmonic 54.74 112.60 # SOURCE3 3 0.8237 - angle_coeff @angle:hn-nh-p5 harmonic 55.35 115.26 # SOURCE3 3 0.9168 - angle_coeff @angle:hn-nh-s4 harmonic 43.06 107.48 # SOURCE3 3 1.3960 - angle_coeff @angle:hn-nh-s harmonic 40.81 114.37 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-s6 harmonic 44.04 109.98 # SOURCE4 29 0.7478 - angle_coeff @angle:hn-nh-sh harmonic 43.27 112.25 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-ss harmonic 42.95 113.89 # SOURCE3 3 1.4030 - angle_coeff @angle:hn-nh-sy harmonic 43.28 111.23 # SOURCE4 62 1.1413 - angle_coeff @angle:i-nh-i harmonic 59.80 115.82 # SOURCE3 1 - angle_coeff @angle:n1-nh-n1 harmonic 75.13 106.71 # HF/6-31G* 1 - angle_coeff @angle:n2-nh-n2 harmonic 70.76 117.50 # SOURCE3 2 1.1907 - angle_coeff @angle:n2-nh-n3 harmonic 69.63 115.54 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-nh-o harmonic 70.40 126.06 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-nh-n3 harmonic 69.52 110.98 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-nh-n4 harmonic 68.15 108.36 # SOURCE3 1 0.0000 - angle_coeff @angle:na-nh-na harmonic 70.14 112.01 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-hn harmonic 39.73 117.85 # SOURCE3 15 2.3694 - angle_coeff @angle:nh-nh-nh harmonic 70.07 112.23 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-i harmonic 36.08 117.24 # SOURCE3 2 0.4435 - angle_coeff @angle:hn-n-n2 harmonic 49.62 118.33 # SOURCE3 5 2.2377 - angle_coeff @angle:hn-n-n3 harmonic 48.69 117.22 # SOURCE4 37 1.3737 - angle_coeff @angle:hn-n-n4 harmonic 48.90 112.68 # SOURCE3 3 1.9746 - angle_coeff @angle:hn-n-n harmonic 50.14 113.12 # SOURCE3 7 3.2954 - angle_coeff @angle:hn-n-na harmonic 50.40 113.55 # SOURCE3 8 1.9324 - angle_coeff @angle:hn-n-nc harmonic 50.74 115.24 # SOURCE4 10 0.4966 - angle_coeff @angle:hn-n-nh harmonic 49.74 113.13 # SOURCE4 12 1.2125 - angle_coeff @angle:hn-n-no harmonic 48.71 110.11 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-o harmonic 53.83 116.32 # SOURCE3 2 0.0175 - angle_coeff @angle:n-nh-o harmonic 72.07 115.63 # SOURCE3 1 - angle_coeff @angle:hn-n-oh harmonic 50.33 110.71 # SOURCE4 46 1.1278 - angle_coeff @angle:no-nh-no harmonic 72.07 108.55 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-os harmonic 50.52 109.82 # SOURCE4 12 0.6996 - angle_coeff @angle:hn-n-p2 harmonic 52.51 118.05 # SOURCE3 7 3.0564 - angle_coeff @angle:hn-n-p3 harmonic 50.93 119.63 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n-p4 harmonic 53.00 115.71 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-p5 harmonic 54.50 113.20 # SOURCE4 6 1.0341 - angle_coeff @angle:hn-n-s4 harmonic 41.18 112.46 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-s harmonic 41.14 114.92 # SOURCE3 2 0.0260 - angle_coeff @angle:hn-n-s6 harmonic 43.06 112.18 # SOURCE4 6 0.6101 - angle_coeff @angle:hn-n-sh harmonic 42.19 114.91 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-ss harmonic 42.36 115.60 # SOURCE3 3 0.6414 - angle_coeff @angle:hn-n-sy harmonic 43.02 112.34 # SOURCE4 38 0.6039 - angle_coeff @angle:oh-nh-oh harmonic 72.15 106.27 # SOURCE3 1 - angle_coeff @angle:o-nh-o harmonic 72.24 128.06 # SOURCE3 1 - angle_coeff @angle:os-nh-os harmonic 72.41 105.27 # SOURCE3 1 - angle_coeff @angle:p2-nh-p2 harmonic 98.07 127.33 # SOURCE3 2 2.7857 - angle_coeff @angle:p3-nh-p3 harmonic 96.03 125.08 # SOURCE3 1 - angle_coeff @angle:p5-nh-p5 harmonic 104.72 112.76 # SOURCE3 1 - angle_coeff @angle:s4-nh-s4 harmonic 62.56 112.39 # SOURCE3 1 - angle_coeff @angle:s6-nh-s6 harmonic 62.35 120.27 # SOURCE3 1 - angle_coeff @angle:sh-nh-sh harmonic 62.26 119.00 # SOURCE3 1 - angle_coeff @angle:s-nh-s harmonic 59.67 118.73 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-nh-ss harmonic 62.19 119.25 # SOURCE3 1 - angle_coeff @angle:i-n-i harmonic 60.66 118.20 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n-n2 harmonic 70.16 116.89 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n-n3 harmonic 68.02 117.94 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n-n4 harmonic 68.42 112.69 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n-na harmonic 69.61 117.38 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-n-nc harmonic 71.04 116.41 # CORR 2 - angle_coeff @angle:nc-n-p2 harmonic 80.69 117.21 # CORR 2 - angle_coeff @angle:nc-n-pc harmonic 80.42 117.21 # CORR 2 - angle_coeff @angle:nd-n-nd harmonic 71.04 116.41 # CORR 2 - angle_coeff @angle:nd-n-p2 harmonic 80.69 117.21 # CORR 2 - angle_coeff @angle:nd-n-pd harmonic 80.42 117.21 # CORR 2 - angle_coeff @angle:nh-n-nh harmonic 69.10 115.18 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n-n harmonic 69.89 114.62 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n-no harmonic 68.52 108.66 # SOURCE3 1 0.0000 - angle_coeff @angle:br-no-o harmonic 58.48 113.19 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-no-o harmonic 71.34 116.63 # SOURCE3 6 0.0000 - angle_coeff @angle:c2-no-o harmonic 69.87 116.87 # SOURCE3 8 0.4200 - angle_coeff @angle:c3-no-o harmonic 66.96 116.56 # SOURCE3 6 0.3959 - angle_coeff @angle:ca-no-o harmonic 68.74 118.10 # SOURCE3 10 1.1524 - angle_coeff @angle:cc-no-o harmonic 70.34 117.52 # SOURCE4 198 0.6255 - angle_coeff @angle:cl-no-o harmonic 57.30 115.08 # SOURCE3 2 0.0000 - angle_coeff @angle:c-no-o harmonic 67.10 115.26 # SOURCE3 1 - angle_coeff @angle:hn-no-o harmonic 55.31 115.49 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-n-oh harmonic 72.05 107.26 # SOURCE3 1 0.0000 - angle_coeff @angle:i-no-o harmonic 54.60 116.31 # SOURCE3 2 0.0000 - angle_coeff @angle:n1-no-o harmonic 73.78 115.00 # HF/6-31G* 1 - angle_coeff @angle:n2-no-o harmonic 65.79 115.10 # SOURCE2 2 2.4000 - angle_coeff @angle:n3-no-o harmonic 72.01 115.56 # SOURCE3 6 0.6427 - angle_coeff @angle:n4-no-o harmonic 72.87 109.00 # SOURCE3 2 0.0000 - angle_coeff @angle:na-no-o harmonic 72.24 115.49 # SOURCE3 18 0.5640 - angle_coeff @angle:nh-no-o harmonic 74.08 115.71 # SOURCE3 8 0.4811 - angle_coeff @angle:n-no-o harmonic 71.67 115.41 # SOURCE3 8 0.3748 - angle_coeff @angle:no-no-o harmonic 59.92 112.38 # SOURCE3 4 0.0000 - angle_coeff @angle:o-n-o harmonic 73.39 128.61 # SOURCE3 3 1.0626 - angle_coeff @angle:o-no-o harmonic 77.15 125.13 # SOURCE4 461 0.7605 - angle_coeff @angle:o-no-oh harmonic 74.09 114.70 # SOURCE3 2 0.0000 - angle_coeff @angle:o-no-os harmonic 73.71 114.01 # SOURCE3 8 0.9778 - angle_coeff @angle:o-no-p2 harmonic 82.07 117.38 # SOURCE3 20 0.8083 - angle_coeff @angle:o-no-p3 harmonic 77.73 116.78 # SOURCE3 6 0.4929 - angle_coeff @angle:o-no-p4 harmonic 76.69 116.64 # SOURCE3 6 0.0089 - angle_coeff @angle:o-no-p5 harmonic 78.18 116.69 # SOURCE3 8 0.4507 - angle_coeff @angle:o-no-s4 harmonic 57.15 114.49 # SOURCE3 6 0.5674 - angle_coeff @angle:o-no-s6 harmonic 57.79 114.39 # SOURCE3 6 0.8311 - angle_coeff @angle:o-no-s harmonic 64.05 119.81 # SOURCE3 4 0.0042 - angle_coeff @angle:o-no-sh harmonic 62.94 116.10 # SOURCE3 2 0.0000 - angle_coeff @angle:o-no-ss harmonic 62.27 115.58 # SOURCE3 6 0.5860 - angle_coeff @angle:os-n-os harmonic 72.28 106.53 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n-p2 harmonic 98.03 119.62 # SOURCE3 1 - angle_coeff @angle:p3-n-p3 harmonic 100.67 108.73 # SOURCE3 3 0.2591 - angle_coeff @angle:p4-n-p4 harmonic 102.85 108.55 # SOURCE3 1 - angle_coeff @angle:p5-n-p5 harmonic 108.79 99.99 # SOURCE3 1 - angle_coeff @angle:pc-n-pc harmonic 97.64 119.62 # SOURCE3 1 0.0000 - angle_coeff @angle:pd-n-pd harmonic 97.64 119.62 # SOURCE3 1 same_as_pc-n-pc - angle_coeff @angle:s4-n-s4 harmonic 61.03 113.75 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-n-s6 harmonic 61.82 119.68 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n-sh harmonic 61.53 119.03 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n-s harmonic 58.48 126.00 # SOURCE3 1 - angle_coeff @angle:ss-n-ss harmonic 62.06 118.49 # SOURCE3 1 0.0000 - angle_coeff @angle:br-oh-ho harmonic 42.15 101.60 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-oh-ho harmonic 50.20 108.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-oh-ho harmonic 49.91 108.98 # SOURCE3 6 2.2379 - angle_coeff @angle:c3-oh-ho harmonic 47.09 108.16 # SOURCE3 42 1.3034 - angle_coeff @angle:ca-oh-ho harmonic 48.85 109.47 # SOURCE3 7 1.0405 - angle_coeff @angle:cc-oh-ho harmonic 49.96 107.06 # CORR 117 - angle_coeff @angle:cd-oh-ho harmonic 49.96 107.06 # CORR 117 - angle_coeff @angle:ce-oh-ho harmonic 49.85 106.95 # CORR 34 - angle_coeff @angle:cf-oh-ho harmonic 49.85 106.95 # CORR 34 - angle_coeff @angle:c-oh-ho harmonic 51.19 107.37 # SOURCE3 34 1.6830 - angle_coeff @angle:cl-oh-ho harmonic 40.51 102.40 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-oh-ho harmonic 49.64 106.17 # SOURCE3 3 0.0644 - angle_coeff @angle:cy-oh-ho harmonic 47.62 107.32 # SOURCE4 5 0.4955 - angle_coeff @angle:f-oh-ho harmonic 48.47 96.80 # SOURCE2 1 0.0000 - angle_coeff @angle:ho-oh-ho harmonic 41.93 104.80 # SOURCE2 1 0.0000 - angle_coeff @angle:ho-oh-i harmonic 35.67 107.98 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-n1 harmonic 52.55 107.81 # HF/6-31G* 1 - angle_coeff @angle:ho-oh-n2 harmonic 50.57 102.74 # SOURCE3 9 2.1286 - angle_coeff @angle:ho-oh-n3 harmonic 50.61 102.33 # SOURCE3 5 1.2591 - angle_coeff @angle:ho-oh-n4 harmonic 49.44 106.63 # SOURCE3 3 0.2770 - angle_coeff @angle:ho-oh-n harmonic 50.46 101.03 # SOURCE3 6 1.4086 - angle_coeff @angle:ho-oh-na harmonic 50.24 103.71 # SOURCE3 9 1.2590 - angle_coeff @angle:ho-oh-nh harmonic 49.97 102.42 # SOURCE4 15 0.6819 - angle_coeff @angle:ho-oh-no harmonic 50.31 102.17 # SOURCE3 1 0.0000 - angle_coeff @angle:ho-oh-o harmonic 47.26 100.87 # SOURCE3 1 - angle_coeff @angle:ho-oh-oh harmonic 49.34 98.72 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-os harmonic 49.58 99.69 # SOURCE4 18 0.3384 - angle_coeff @angle:ho-oh-p2 harmonic 55.87 109.45 # SOURCE3 8 3.3491 - angle_coeff @angle:ho-oh-p3 harmonic 53.84 110.64 # SOURCE3 3 0.5191 - angle_coeff @angle:ho-oh-p4 harmonic 55.27 110.19 # SOURCE3 4 0.2372 - angle_coeff @angle:ho-oh-p5 harmonic 55.88 110.14 # SOURCE3 92 3.8033 - angle_coeff @angle:ho-oh-py harmonic 56.18 110.73 # SOURCE3 79 1.7835 - angle_coeff @angle:ho-oh-s4 harmonic 42.77 106.76 # SOURCE4 9 0.4035 - angle_coeff @angle:ho-oh-s harmonic 40.86 100.15 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-s6 harmonic 45.46 109.20 # SOURCE3 13 0.1856 - angle_coeff @angle:ho-oh-sh harmonic 42.97 106.24 # SOURCE3 2 0.0661 - angle_coeff @angle:ho-oh-ss harmonic 43.10 107.06 # SOURCE3 4 0.9967 - angle_coeff @angle:ho-oh-sy harmonic 44.20 106.41 # SOURCE4 33 0.3729 - angle_coeff @angle:br-os-br harmonic 65.08 110.63 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-os-c1 harmonic 66.99 115.02 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-os-c3 harmonic 64.47 113.39 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-c2 harmonic 65.95 113.14 # SOURCE3 6 2.1932 - angle_coeff @angle:c2-os-c3 harmonic 64.21 112.09 # SOURCE3 7 4.1809 - angle_coeff @angle:c2-os-ca harmonic 65.43 113.59 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-n2 harmonic 64.91 118.13 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-na harmonic 68.21 103.85 # SOURCE3 4 0.6297 - angle_coeff @angle:c2-os-os harmonic 68.35 102.77 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-p5 harmonic 77.31 126.37 # SOURCE4 7 1.7939 - angle_coeff @angle:c2-os-ss harmonic 63.08 108.13 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-c3 harmonic 62.39 112.45 # SOURCE4 1293 1.6468 - angle_coeff @angle:c3-os-ca harmonic 62.27 117.97 # SOURCE4 2495 1.4576 - angle_coeff @angle:c3-os-cc harmonic 62.50 117.33 # CORR 248 - angle_coeff @angle:c3-os-cd harmonic 62.50 117.33 # CORR 248 - angle_coeff @angle:c3-os-ce harmonic 62.79 116.05 # CORR 37 - angle_coeff @angle:c3-os-cf harmonic 62.79 116.05 # CORR 37 - angle_coeff @angle:c3-os-cl harmonic 56.20 110.50 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-os-cy harmonic 61.67 115.65 # SOURCE4 5 0.2390 - angle_coeff @angle:c3-os-i harmonic 54.88 113.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-n1 harmonic 66.31 113.50 # HF/6-31G* 1 - angle_coeff @angle:c3-os-n2 harmonic 65.92 108.12 # SOURCE3 7 0.3048 - angle_coeff @angle:c3-os-n3 harmonic 64.52 110.28 # SOURCE4 14 1.9026 - angle_coeff @angle:c3-os-n4 harmonic 64.88 110.50 # SOURCE3 3 0.5426 - angle_coeff @angle:c3-os-n harmonic 65.40 109.52 # SOURCE4 14 0.6827 - angle_coeff @angle:c3-os-na harmonic 64.54 109.91 # SOURCE3 9 1.8268 - angle_coeff @angle:c3-os-nc harmonic 64.80 112.73 # SOURCE3 2 1.0358 - angle_coeff @angle:c3-os-nd harmonic 64.80 112.73 # SOURCE3 2 same_as_c3-os-nc - angle_coeff @angle:c3-os-nh harmonic 65.22 109.69 # SOURCE4 8 0.1662 - angle_coeff @angle:c3-os-no harmonic 63.89 113.80 # SOURCE4 42 0.2726 - angle_coeff @angle:c3-os-o harmonic 65.62 103.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-oh harmonic 65.24 107.97 # SOURCE4 11 0.4333 - angle_coeff @angle:c3-os-os harmonic 65.89 105.01 # SOURCE3 7 0.6328 - angle_coeff @angle:c3-os-p2 harmonic 80.24 115.47 # SOURCE3 8 2.6374 - angle_coeff @angle:c3-os-p3 harmonic 76.51 115.97 # SOURCE3 3 0.3597 - angle_coeff @angle:c3-os-p4 harmonic 77.59 117.48 # SOURCE3 4 0.3850 - angle_coeff @angle:c3-os-p5 harmonic 78.48 118.00 # SOURCE3 31 1.2882 - angle_coeff @angle:c3-os-py harmonic 78.07 117.80 # SOURCE3 16 0.9654 - angle_coeff @angle:c3-os-s4 harmonic 61.32 111.50 # SOURCE3 6 1.4240 - angle_coeff @angle:c3-os-s6 harmonic 63.21 115.79 # SOURCE4 60 1.2588 - angle_coeff @angle:c3-os-s harmonic 59.28 109.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-sh harmonic 61.67 112.82 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-ss harmonic 60.74 113.19 # SOURCE3 3 0.2455 - angle_coeff @angle:ca-os-ca harmonic 63.31 119.95 # SOURCE4 107 1.6535 - angle_coeff @angle:ca-os-cc harmonic 67.21 106.65 # CORR 62 - angle_coeff @angle:ca-os-cd harmonic 67.21 106.65 # CORR 62 - angle_coeff @angle:ca-os-n3 harmonic 65.39 112.19 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-os-na harmonic 66.47 108.24 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-os-nc harmonic 66.09 113.68 # SOURCE3 2 - angle_coeff @angle:ca-os-nd harmonic 66.09 113.68 # SOURCE3 2 - angle_coeff @angle:ca-os-p5 harmonic 77.96 123.42 # SOURCE4 54 1.1358 - angle_coeff @angle:ca-os-s6 harmonic 63.95 116.97 # SOURCE4 15 0.9514 - angle_coeff @angle:c-os-c2 harmonic 64.91 118.02 # SOURCE4 7 0.3666 - angle_coeff @angle:c-os-c3 harmonic 63.63 115.14 # SOURCE3 17 1.8967 - angle_coeff @angle:c-os-c harmonic 64.54 120.64 # SOURCE4 7 1.5114 - angle_coeff @angle:c-os-ca harmonic 63.75 120.87 # SOURCE4 257 1.7209 - angle_coeff @angle:c-os-cc harmonic 64.15 119.62 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-cc harmonic 67.27 106.69 # CORR 252 - angle_coeff @angle:cc-os-cd harmonic 63.80 118.62 # SOURCE4 14 1.9764 - angle_coeff @angle:c-os-cd harmonic 64.15 119.62 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-na harmonic 65.51 111.66 # SOURCE3 28 4.1343 - angle_coeff @angle:cc-os-nc harmonic 68.12 107.23 # SOURCE3 6 2.7507 - angle_coeff @angle:cc-os-os harmonic 66.27 108.47 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-os-ss harmonic 59.85 119.59 # SOURCE3 1 0.0000 - angle_coeff @angle:c-os-cy harmonic 71.75 91.10 # SOURCE3 2 0.0155 - angle_coeff @angle:cd-os-cd harmonic 67.27 106.69 # CORR 252 - angle_coeff @angle:cd-os-na harmonic 65.51 111.66 # SOURCE3 28 4.1343 - angle_coeff @angle:cd-os-nd harmonic 68.12 107.23 # SOURCE3 6 2.7507 - angle_coeff @angle:cd-os-os harmonic 66.27 108.47 # SOURCE3 2 same_as_cc-os-os - angle_coeff @angle:cd-os-ss harmonic 59.85 119.59 # SOURCE3 1 same_as_cc-os-ss - angle_coeff @angle:cl-os-cl harmonic 52.29 110.76 # SOURCE3 2 0.0000 - angle_coeff @angle:c-os-n2 harmonic 66.95 112.08 # SOURCE4 6 0.1154 - angle_coeff @angle:c-os-n harmonic 66.83 112.10 # SOURCE4 6 0.6163 - angle_coeff @angle:c-os-oh harmonic 66.50 110.50 # SOURCE3 1 0.0000 - angle_coeff @angle:c-os-os harmonic 66.25 110.28 # SOURCE4 10 1.3612 - angle_coeff @angle:c-os-p5 harmonic 78.89 122.10 # SOURCE4 5 0.5870 - angle_coeff @angle:c-os-sy harmonic 61.85 113.49 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-os-cx harmonic 85.27 61.82 # SOURCE4 107 0.1793 - angle_coeff @angle:cx-os-n harmonic 88.98 59.99 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-os-os harmonic 90.38 56.52 # SOURCE3 2 0.0000 - angle_coeff @angle:cy-os-cy harmonic 68.81 93.40 # SOURCE2 2 1.4000 - angle_coeff @angle:f-os-f harmonic 63.94 103.30 # SOURCE2 1 0.0000 - angle_coeff @angle:f-os-os harmonic 63.94 109.50 # SOURCE2 1 0.0000 - angle_coeff @angle:i-os-i harmonic 58.06 115.67 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-os-n1 harmonic 70.28 117.79 # HF/6-31G* 1 - angle_coeff @angle:n2-os-n2 harmonic 68.76 106.83 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-os-s6 harmonic 66.63 111.30 # SOURCE4 7 0.5651 - angle_coeff @angle:n3-os-n3 harmonic 67.76 104.88 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-os-n4 harmonic 65.66 114.68 # SOURCE3 1 0.0000 - angle_coeff @angle:na-os-na harmonic 66.10 109.59 # SOURCE3 1 0.0000 - angle_coeff @angle:na-os-ss harmonic 64.75 104.34 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-os-nc harmonic 68.17 110.40 # SOURCE2 1 0.0000 - angle_coeff @angle:nc-os-ss harmonic 63.38 110.97 # SOURCE3 1 0.0000 - angle_coeff @angle:nd-os-nd harmonic 68.17 110.40 # SOURCE2 1 same_as_nc-os-nc - angle_coeff @angle:nd-os-ss harmonic 63.38 110.97 # SOURCE3 1 same_as_nc-os-ss - angle_coeff @angle:nh-os-nh harmonic 67.81 108.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n-os-n harmonic 68.08 108.31 # SOURCE3 1 0.0000 - angle_coeff @angle:no-os-no harmonic 66.40 111.86 # SOURCE3 1 0.0000 - angle_coeff @angle:n-os-s6 harmonic 65.87 113.62 # SOURCE4 5 0.0928 - angle_coeff @angle:o-os-o harmonic 62.76 114.68 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-os-p2 harmonic 103.59 120.02 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-os-p5 harmonic 108.26 107.86 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-os-p3 harmonic 96.17 121.22 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-os-py harmonic 105.11 105.58 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-os-p5 harmonic 99.18 126.25 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-os-s4 harmonic 62.09 111.63 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-os-s6 harmonic 64.77 119.07 # SOURCE3 2 0.4318 - angle_coeff @angle:sh-os-sh harmonic 61.15 118.95 # SOURCE3 1 0.0000 - angle_coeff @angle:s-os-s harmonic 56.98 118.08 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-os-ss harmonic 60.82 115.64 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-br harmonic 40.68 108.60 # SOURCE3 1 - angle_coeff @angle:br-p2-c2 harmonic 39.43 102.32 # SOURCE3 2 0.0146 - angle_coeff @angle:br-p2-n2 harmonic 40.42 103.33 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-o harmonic 39.43 110.87 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-p2 harmonic 50.16 115.46 # SOURCE3 4 7.8622 - angle_coeff @angle:br-p2-s harmonic 40.59 110.52 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p2-c1 harmonic 39.20 99.04 # SOURCE3 1 - angle_coeff @angle:c1-p2-c2 harmonic 39.82 101.29 # SOURCE3 1 - angle_coeff @angle:c1-p2-n2 harmonic 41.36 101.79 # SOURCE3 1 - angle_coeff @angle:c1-p2-o harmonic 41.32 107.62 # SOURCE3 1 - angle_coeff @angle:c1-p2-p2 harmonic 53.31 99.54 # SOURCE3 1 - angle_coeff @angle:c1-p2-s harmonic 41.00 105.90 # SOURCE3 1 - angle_coeff @angle:c2-p2-c2 harmonic 40.45 104.50 # SOURCE3 1 - angle_coeff @angle:c2-p2-c3 harmonic 38.60 101.90 # SOURCE3 4 0.1132 - angle_coeff @angle:c2-p2-ca harmonic 38.79 101.95 # SOURCE3 1 - angle_coeff @angle:c2-p2-cl harmonic 35.61 102.72 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p2-f harmonic 41.60 103.47 # SOURCE3 2 0.0136 - angle_coeff @angle:c2-p2-hp harmonic 30.13 97.19 # SOURCE3 3 0.0216 - angle_coeff @angle:c2-p2-i harmonic 33.85 101.94 # SOURCE3 2 0.0368 - angle_coeff @angle:c2-p2-n2 harmonic 43.20 99.88 # SOURCE3 1 - angle_coeff @angle:c2-p2-n3 harmonic 41.99 101.80 # SOURCE3 1 - angle_coeff @angle:c2-p2-n4 harmonic 39.07 98.26 # SOURCE3 6 0.1522 - angle_coeff @angle:c2-p2-n harmonic 40.89 103.28 # SOURCE3 4 3.3113 - angle_coeff @angle:c2-p2-na harmonic 40.54 103.99 # SOURCE3 8 1.6834 - angle_coeff @angle:c2-p2-nh harmonic 41.20 105.17 # SOURCE3 8 0.8263 - angle_coeff @angle:c2-p2-no harmonic 41.91 97.97 # SOURCE3 3 0.4175 - angle_coeff @angle:c2-p2-o harmonic 41.51 115.16 # SOURCE3 1 - angle_coeff @angle:c2-p2-oh harmonic 42.50 102.89 # SOURCE3 3 0.8191 - angle_coeff @angle:c2-p2-os harmonic 43.35 102.12 # SOURCE3 4 0.8783 - angle_coeff @angle:c2-p2-p2 harmonic 54.72 99.56 # SOURCE3 1 - angle_coeff @angle:c2-p2-p3 harmonic 48.11 99.27 # SOURCE3 4 1.1590 - angle_coeff @angle:c2-p2-p4 harmonic 48.19 96.94 # SOURCE3 1 - angle_coeff @angle:c2-p2-p5 harmonic 48.01 97.61 # SOURCE3 1 - angle_coeff @angle:c2-p2-s4 harmonic 38.27 95.15 # SOURCE3 1 - angle_coeff @angle:c2-p2-s6 harmonic 38.35 95.51 # SOURCE3 1 - angle_coeff @angle:c2-p2-s harmonic 42.19 105.53 # SOURCE3 1 - angle_coeff @angle:c2-p2-sh harmonic 40.19 101.49 # SOURCE3 3 0.0057 - angle_coeff @angle:c2-p2-ss harmonic 40.19 101.81 # SOURCE3 4 0.5883 - angle_coeff @angle:c3-p2-c3 harmonic 37.36 99.30 # SOURCE3 1 - angle_coeff @angle:c3-p2-n2 harmonic 40.30 100.82 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-o harmonic 40.10 106.72 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-os harmonic 40.68 101.34 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-p2 harmonic 51.78 100.48 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-s harmonic 40.04 105.68 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p2-ca harmonic 37.59 99.70 # SOURCE3 1 - angle_coeff @angle:ca-p2-n2 harmonic 40.53 100.82 # SOURCE3 1 - angle_coeff @angle:ca-p2-n harmonic 41.68 89.97 # SOURCE3 1 - angle_coeff @angle:ca-p2-na harmonic 41.69 89.21 # SOURCE3 1 - angle_coeff @angle:ca-p2-o harmonic 40.31 106.88 # SOURCE3 1 - angle_coeff @angle:ca-p2-s harmonic 39.79 107.93 # SOURCE3 1 - angle_coeff @angle:c-p2-c2 harmonic 38.89 97.30 # SOURCE3 1 - angle_coeff @angle:c-p2-c harmonic 38.29 90.10 # SOURCE3 1 - angle_coeff @angle:ce-p2-o harmonic 40.63 107.44 # SOURCE3 1 - angle_coeff @angle:ce-p2-s harmonic 40.55 105.54 # SOURCE3 1 - angle_coeff @angle:cf-p2-o harmonic 40.63 107.44 # SOURCE3 1 same_as_ce-p2-o - angle_coeff @angle:cf-p2-s harmonic 40.55 105.54 # SOURCE3 1 same_as_ce-p2-s - angle_coeff @angle:cl-p2-cl harmonic 32.00 108.70 # SOURCE3 1 - angle_coeff @angle:cl-p2-n2 harmonic 36.67 103.38 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-o harmonic 36.00 110.57 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-p2 harmonic 47.78 103.11 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-s harmonic 36.62 110.11 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-f harmonic 42.20 107.10 # SOURCE3 1 - angle_coeff @angle:f-p2-n2 harmonic 43.59 103.57 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-o harmonic 43.81 110.61 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-p2 harmonic 54.54 103.48 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-s harmonic 41.15 114.71 # SOURCE3 2 5.2794 - angle_coeff @angle:hp-p2-hp harmonic 22.84 98.76 # SOURCE3 1 - angle_coeff @angle:hp-p2-n1 harmonic 31.08 95.18 # SOURCE3 2 1.5708 - angle_coeff @angle:hp-p2-n2 harmonic 32.08 95.54 # SOURCE3 19 4.7352 - angle_coeff @angle:hp-p2-ne harmonic 31.94 100.10 # SOURCE3 14 6.1290 - angle_coeff @angle:hp-p2-nf harmonic 31.94 100.10 # SOURCE3 14 same_as_hp-p2-ne - angle_coeff @angle:hp-p2-o harmonic 32.04 105.58 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-p2 harmonic 38.16 101.88 # SOURCE3 27 12.9535 - angle_coeff @angle:hp-p2-p4 harmonic 32.69 94.51 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-p5 harmonic 33.66 89.07 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-pe harmonic 37.56 97.25 # SOURCE3 16 8.8916 - angle_coeff @angle:hp-p2-pf harmonic 37.56 97.25 # SOURCE3 16 same_as_hp-p2-pe - angle_coeff @angle:hp-p2-s4 harmonic 26.33 89.99 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-s harmonic 30.26 102.52 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-s6 harmonic 26.74 88.13 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-i harmonic 35.75 104.16 # SOURCE3 1 - angle_coeff @angle:i-p2-n2 harmonic 34.63 101.77 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-o harmonic 33.34 109.51 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-p2 harmonic 46.22 102.63 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-s harmonic 35.18 110.60 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-p2-n1 harmonic 46.52 86.22 # HF/6-31G* 1 - angle_coeff @angle:n2-p2-n2 harmonic 45.62 98.00 # SOURCE3 1 - angle_coeff @angle:n2-p2-n3 harmonic 44.14 100.42 # SOURCE3 1 - angle_coeff @angle:n2-p2-n4 harmonic 41.53 93.42 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-na harmonic 42.63 102.03 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-nh harmonic 43.69 101.87 # SOURCE3 2 0.8491 - angle_coeff @angle:n2-p2-no harmonic 43.64 98.12 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-o harmonic 43.53 115.34 # SOURCE3 1 - angle_coeff @angle:n2-p2-oh harmonic 43.02 109.72 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-os harmonic 45.35 102.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-p3 harmonic 49.55 99.51 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-p4 harmonic 48.48 101.73 # SOURCE3 1 - angle_coeff @angle:n2-p2-p5 harmonic 50.50 93.68 # SOURCE3 1 - angle_coeff @angle:n2-p2-s4 harmonic 38.89 97.83 # SOURCE3 1 - angle_coeff @angle:n2-p2-s6 harmonic 38.99 98.14 # SOURCE3 1 - angle_coeff @angle:n2-p2-s harmonic 42.45 112.94 # SOURCE3 1 - angle_coeff @angle:n2-p2-sh harmonic 41.75 100.82 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-ss harmonic 41.64 101.76 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p2-n3 harmonic 42.10 106.30 # SOURCE3 1 - angle_coeff @angle:n3-p2-o harmonic 44.16 106.83 # SOURCE3 1 - angle_coeff @angle:n3-p2-p2 harmonic 55.78 100.58 # SOURCE3 1 - angle_coeff @angle:n3-p2-s harmonic 43.18 105.75 # SOURCE3 1 - angle_coeff @angle:n4-p2-n4 harmonic 39.61 88.80 # SOURCE3 1 - angle_coeff @angle:n4-p2-o harmonic 40.67 101.36 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p2-p2 harmonic 52.72 96.53 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p2-s harmonic 40.06 104.98 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p2-na harmonic 40.23 106.10 # SOURCE3 1 - angle_coeff @angle:na-p2-o harmonic 42.71 107.46 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p2-s harmonic 41.81 108.15 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-p2-o harmonic 45.72 107.71 # SOURCE3 1 - angle_coeff @angle:ne-p2-s harmonic 44.34 105.50 # SOURCE3 1 - angle_coeff @angle:nf-p2-o harmonic 45.72 107.71 # SOURCE3 1 same_as_ne-p2-o - angle_coeff @angle:nf-p2-s harmonic 44.34 105.50 # SOURCE3 1 same_as_ne-p2-s - angle_coeff @angle:nh-p2-nh harmonic 42.33 104.00 # SOURCE3 1 - angle_coeff @angle:nh-p2-o harmonic 43.75 108.11 # SOURCE3 2 0.6773 - angle_coeff @angle:nh-p2-p2 harmonic 53.77 107.73 # SOURCE3 3 3.1678 - angle_coeff @angle:nh-p2-s harmonic 42.31 109.62 # SOURCE3 2 1.7725 - angle_coeff @angle:n-p2-n2 harmonic 43.55 98.85 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p2-o harmonic 43.46 105.08 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p2-no harmonic 42.08 98.20 # SOURCE3 1 - angle_coeff @angle:no-p2-o harmonic 43.42 104.87 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p2-p2 harmonic 52.75 108.57 # SOURCE3 3 8.2121 - angle_coeff @angle:no-p2-s harmonic 41.76 109.06 # SOURCE3 2 5.4074 - angle_coeff @angle:n-p2-p2 harmonic 54.46 102.12 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p2-s harmonic 41.20 112.34 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-p2-oh harmonic 44.96 100.10 # SOURCE3 1 - angle_coeff @angle:oh-p2-p2 harmonic 54.71 107.82 # SOURCE3 2 2.6708 - angle_coeff @angle:oh-p2-s harmonic 43.05 109.75 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-o harmonic 44.39 119.96 # SOURCE3 1 - angle_coeff @angle:o-p2-oh harmonic 44.33 110.46 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-os harmonic 45.59 108.81 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-p2 harmonic 54.57 114.23 # SOURCE3 1 - angle_coeff @angle:o-p2-p3 harmonic 48.45 106.69 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-p4 harmonic 48.42 104.37 # SOURCE3 1 - angle_coeff @angle:o-p2-p5 harmonic 48.37 104.49 # SOURCE3 1 - angle_coeff @angle:o-p2-pe harmonic 46.73 145.96 # SOURCE3 1 - angle_coeff @angle:o-p2-pf harmonic 46.73 145.96 # SOURCE3 1 same_as_o-p2-pe - angle_coeff @angle:o-p2-s4 harmonic 37.68 106.59 # SOURCE3 1 - angle_coeff @angle:o-p2-s6 harmonic 38.12 105.04 # SOURCE3 1 - angle_coeff @angle:o-p2-s harmonic 42.77 117.42 # SOURCE3 1 - angle_coeff @angle:o-p2-sh harmonic 40.81 109.60 # SOURCE3 1 0.0000 - angle_coeff @angle:os-p2-os harmonic 47.01 98.30 # SOURCE3 1 - angle_coeff @angle:os-p2-p2 harmonic 57.14 101.46 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-ss harmonic 40.89 109.60 # SOURCE3 1 0.0000 - angle_coeff @angle:os-p2-s harmonic 43.89 108.47 # SOURCE3 3 1.7065 - angle_coeff @angle:p2-p2-n2 harmonic 57.57 97.40 # SOURCE3 1 - angle_coeff @angle:p2-p2-p3 harmonic 64.09 101.73 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-p2-p4 harmonic 63.42 101.98 # SOURCE3 1 - angle_coeff @angle:p2-p2-p5 harmonic 64.24 99.33 # SOURCE3 1 - angle_coeff @angle:p2-p2-s4 harmonic 51.53 95.73 # SOURCE3 1 - angle_coeff @angle:p2-p2-s6 harmonic 51.64 95.95 # SOURCE3 1 - angle_coeff @angle:p2-p2-s harmonic 54.52 111.28 # SOURCE3 1 - angle_coeff @angle:p2-p2-sh harmonic 50.78 113.94 # SOURCE3 3 8.5009 - angle_coeff @angle:p3-p2-p3 harmonic 59.88 101.00 # SOURCE3 1 - angle_coeff @angle:p3-p2-s harmonic 48.09 113.28 # SOURCE3 2 6.7035 - angle_coeff @angle:p4-p2-s harmonic 49.75 103.89 # SOURCE3 1 - angle_coeff @angle:p5-p2-p5 harmonic 62.82 89.40 # SOURCE3 1 - angle_coeff @angle:p5-p2-s harmonic 50.38 101.21 # SOURCE3 1 - angle_coeff @angle:pe-p2-s harmonic 54.45 106.35 # SOURCE3 1 - angle_coeff @angle:pf-p2-s harmonic 54.45 106.35 # SOURCE3 1 same_as_pe-p2-s - angle_coeff @angle:s4-p2-s4 harmonic 39.97 85.30 # SOURCE3 1 - angle_coeff @angle:s6-p2-s6 harmonic 37.42 98.20 # SOURCE3 1 - angle_coeff @angle:sh-p2-sh harmonic 41.33 98.50 # SOURCE3 1 - angle_coeff @angle:s-p2-s harmonic 44.19 106.60 # SOURCE3 1 - angle_coeff @angle:s-p2-s4 harmonic 38.90 105.29 # SOURCE3 1 - angle_coeff @angle:s-p2-s6 harmonic 38.73 106.93 # SOURCE3 1 - angle_coeff @angle:s-p2-sh harmonic 40.82 110.73 # SOURCE3 2 0.0232 - angle_coeff @angle:s-p2-ss harmonic 40.27 114.14 # SOURCE3 4 5.9223 - angle_coeff @angle:ss-p2-ss harmonic 41.56 97.90 # SOURCE3 1 - angle_coeff @angle:br-p3-br harmonic 41.27 103.54 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p3-hp harmonic 26.94 96.36 # SOURCE3 4 0.6701 - angle_coeff @angle:c1-p3-c1 harmonic 38.48 100.50 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p3-f harmonic 40.73 96.90 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-p3-hp harmonic 28.14 97.67 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p3-c2 harmonic 37.32 101.77 # SOURCE3 3 0.0000 - angle_coeff @angle:c2-p3-hp harmonic 27.57 97.85 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-p3-c3 harmonic 37.51 99.66 # SOURCE3 40 0.9854 - angle_coeff @angle:c3-p3-ca harmonic 37.29 101.94 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-cl harmonic 35.74 99.89 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p3-f harmonic 39.74 97.80 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-p3-hp harmonic 27.47 97.66 # SOURCE3 9 0.4096 - angle_coeff @angle:c3-p3-n2 harmonic 39.87 96.55 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-n3 harmonic 39.28 101.18 # SOURCE3 10 2.2338 - angle_coeff @angle:c3-p3-n4 harmonic 38.58 96.94 # SOURCE3 6 0.4815 - angle_coeff @angle:c3-p3-n harmonic 38.78 101.77 # SOURCE3 12 2.4449 - angle_coeff @angle:c3-p3-na harmonic 39.16 100.17 # SOURCE3 4 0.0554 - angle_coeff @angle:c3-p3-nh harmonic 38.65 104.50 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-no harmonic 38.96 96.98 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-o harmonic 39.33 111.67 # SOURCE3 28 5.3387 - angle_coeff @angle:c3-p3-oh harmonic 40.60 98.21 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-os harmonic 40.25 99.53 # SOURCE3 3 1.7678 - angle_coeff @angle:c3-p3-p3 harmonic 45.77 100.31 # SOURCE3 18 2.1836 - angle_coeff @angle:c3-p3-p5 harmonic 45.65 100.90 # SOURCE3 10 2.7070 - angle_coeff @angle:c3-p3-s4 harmonic 37.94 98.88 # SOURCE3 8 6.2235 - angle_coeff @angle:c3-p3-s6 harmonic 37.62 101.18 # SOURCE3 12 6.4536 - angle_coeff @angle:c3-p3-sh harmonic 37.43 98.71 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-ss harmonic 37.44 99.37 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-p3-ca harmonic 37.89 99.86 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p3-hp harmonic 27.74 97.50 # SOURCE3 2 0.0000 - angle_coeff @angle:c-p3-c3 harmonic 37.60 97.06 # SOURCE3 3 1.1490 - angle_coeff @angle:c-p3-c harmonic 36.51 100.90 # SOURCE3 1 0.0000 - angle_coeff @angle:c-p3-hp harmonic 27.15 96.55 # SOURCE3 6 0.5223 - angle_coeff @angle:cl-p3-cl harmonic 33.91 102.82 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p3-f harmonic 37.03 99.20 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-p3-hp harmonic 25.67 96.30 # SOURCE3 3 0.6203 - angle_coeff @angle:c-p3-os harmonic 43.95 81.32 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-p3-hp harmonic 27.54 95.20 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-f harmonic 43.08 97.40 # SOURCE2 8 1.6636 - angle_coeff @angle:f-p3-hp harmonic 30.56 96.41 # SOURCE3 2 0.0000 - angle_coeff @angle:f-p3-n3 harmonic 41.86 100.60 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-os harmonic 42.42 102.20 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-p3 harmonic 47.13 97.20 # SOURCE2 1 0.0000 - angle_coeff @angle:hp-p3-hp harmonic 22.02 95.52 # SOURCE3 44 2.4200 - angle_coeff @angle:hp-p3-i harmonic 23.42 96.19 # SOURCE3 4 0.6454 - angle_coeff @angle:hp-p3-n1 harmonic 31.27 92.98 # HF/6-31G* 1 - angle_coeff @angle:hp-p3-n2 harmonic 29.07 98.28 # SOURCE3 10 1.8860 - angle_coeff @angle:hp-p3-n3 harmonic 30.10 94.46 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-n4 harmonic 28.34 93.21 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-n harmonic 29.47 95.15 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-na harmonic 29.25 97.27 # SOURCE3 12 0.9318 - angle_coeff @angle:hp-p3-nh harmonic 30.16 94.10 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-no harmonic 28.83 93.06 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-o harmonic 32.01 101.02 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-oh harmonic 30.73 95.95 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-os harmonic 30.39 97.35 # SOURCE3 6 2.8326 - angle_coeff @angle:hp-p3-p2 harmonic 32.41 99.11 # SOURCE3 16 4.3022 - angle_coeff @angle:hp-p3-p3 harmonic 32.07 95.52 # SOURCE3 4 0.0844 - angle_coeff @angle:hp-p3-p4 harmonic 31.97 95.95 # SOURCE3 6 0.0489 - angle_coeff @angle:hp-p3-p5 harmonic 32.08 95.54 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-s4 harmonic 26.89 95.49 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-s6 harmonic 27.38 92.95 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-sh harmonic 26.51 94.21 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-ss harmonic 26.59 94.61 # SOURCE3 2 0.0000 - angle_coeff @angle:i-p3-i harmonic 36.63 105.25 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-p3-n1 harmonic 45.91 90.44 # HF/6-31G* 1 - angle_coeff @angle:n2-p3-n2 harmonic 40.40 103.46 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p3-n3 harmonic 39.27 113.80 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p3-o harmonic 43.04 107.10 # SOURCE3 4 0.0000 - angle_coeff @angle:n3-p3-oh harmonic 43.13 98.36 # SOURCE3 1 - angle_coeff @angle:n4-p3-n4 harmonic 38.45 100.53 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p3-na harmonic 39.91 106.22 # SOURCE3 1 - angle_coeff @angle:nh-p3-nh harmonic 40.11 109.11 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p3-n harmonic 40.04 104.58 # SOURCE3 1 - angle_coeff @angle:n-p3-o harmonic 42.80 104.99 # SOURCE3 4 0.0000 - angle_coeff @angle:no-p3-no harmonic 39.64 98.33 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-p3-oh harmonic 42.77 104.48 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p3-o harmonic 43.78 122.18 # SOURCE3 2 7.8556 - angle_coeff @angle:o-p3-p3 harmonic 45.09 116.74 # SOURCE3 14 0.7525 - angle_coeff @angle:o-p3-p5 harmonic 46.98 107.62 # SOURCE3 4 0.0000 - angle_coeff @angle:o-p3-s4 harmonic 38.63 110.70 # SOURCE3 4 0.7259 - angle_coeff @angle:o-p3-s6 harmonic 39.52 106.66 # SOURCE3 6 3.4017 - angle_coeff @angle:os-p3-os harmonic 42.11 106.65 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-p3-p2 harmonic 59.12 103.58 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-p3-p3 harmonic 57.00 105.31 # SOURCE3 4 3.5864 - angle_coeff @angle:p4-p3-p4 harmonic 58.70 99.09 # SOURCE3 1 - angle_coeff @angle:p5-p3-p5 harmonic 58.78 99.10 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-p3-s4 harmonic 39.08 98.26 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-p3-s6 harmonic 39.36 97.78 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-p3-sh harmonic 36.56 107.58 # SOURCE3 1 0.0000 - angle_coeff @angle:s-p3-s harmonic 34.08 131.32 # SOURCE3 1 - angle_coeff @angle:ss-p3-ss harmonic 36.47 109.24 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p4-br harmonic 41.07 110.41 # SOURCE3 1 - angle_coeff @angle:br-p4-o harmonic 37.80 124.80 # SOURCE3 1 - angle_coeff @angle:c2-p4-c2 harmonic 37.13 104.21 # SOURCE3 1 - angle_coeff @angle:c2-p4-hp harmonic 27.68 99.50 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p4-o harmonic 39.43 113.59 # SOURCE3 1 - angle_coeff @angle:c3-p4-c3 harmonic 37.20 102.55 # SOURCE3 4 0.0192 - angle_coeff @angle:c3-p4-n2 harmonic 39.09 103.17 # SOURCE3 1 - angle_coeff @angle:c3-p4-n3 harmonic 39.50 102.37 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-n4 harmonic 37.54 99.57 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-n harmonic 38.98 103.26 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-na harmonic 37.92 117.67 # SOURCE3 5 19.0404 - angle_coeff @angle:c3-p4-nh harmonic 39.33 102.79 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-no harmonic 38.24 99.80 # SOURCE3 3 0.2151 - angle_coeff @angle:c3-p4-o harmonic 38.77 116.44 # SOURCE3 25 2.6494 - angle_coeff @angle:c3-p4-oh harmonic 41.01 98.56 # SOURCE3 2 0.4558 - angle_coeff @angle:c3-p4-os harmonic 41.17 98.01 # SOURCE3 2 0.0931 - angle_coeff @angle:c3-p4-p2 harmonic 44.43 109.27 # SOURCE3 1 - angle_coeff @angle:c3-p4-p3 harmonic 45.09 103.53 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-p4 harmonic 48.14 102.12 # SOURCE3 1 - angle_coeff @angle:c3-p4-p5 harmonic 44.64 104.15 # SOURCE3 1 - angle_coeff @angle:c3-p4-sh harmonic 37.43 100.17 # SOURCE3 2 0.0815 - angle_coeff @angle:c3-p4-ss harmonic 37.38 101.19 # SOURCE3 1 - angle_coeff @angle:ca-p4-ca harmonic 36.83 107.77 # SOURCE3 1 - angle_coeff @angle:ca-p4-o harmonic 40.03 111.64 # SOURCE3 1 - angle_coeff @angle:cl-p4-cl harmonic 33.80 103.51 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p4-o harmonic 36.03 116.53 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p4-hp harmonic 22.57 99.21 # SOURCE3 4 6.4572 - angle_coeff @angle:hp-p4-n1 harmonic 30.24 99.91 # HF/6-31G* 1 - angle_coeff @angle:hp-p4-o harmonic 31.44 109.35 # SOURCE3 6 10.8284 - angle_coeff @angle:hp-p4-p3 harmonic 31.40 98.96 # SOURCE3 4 0.0000 - angle_coeff @angle:hp-p4-s harmonic 24.32 110.24 # SOURCE3 4 4.1081 - angle_coeff @angle:i-p4-i harmonic 38.53 113.22 # SOURCE3 2 6.7916 - angle_coeff @angle:i-p4-o harmonic 37.71 110.22 # SOURCE3 4 9.7726 - angle_coeff @angle:n1-p4-n1 harmonic 43.01 100.61 # HF/6-31G* 1 - angle_coeff @angle:n1-p4-o harmonic 42.53 114.59 # HF/6-31G* 1 - angle_coeff @angle:n2-p4-n2 harmonic 41.52 102.54 # SOURCE3 1 - angle_coeff @angle:n2-p4-o harmonic 40.81 120.28 # SOURCE3 1 - angle_coeff @angle:n3-p4-o harmonic 42.50 113.27 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p4-o harmonic 39.56 107.61 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p4-o harmonic 45.17 110.60 # SOURCE3 5 1.3133 - angle_coeff @angle:nh-p4-nh harmonic 43.52 95.30 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-p4-o harmonic 41.87 115.86 # SOURCE3 3 3.2712 - angle_coeff @angle:n-p4-o harmonic 41.05 117.99 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p4-o harmonic 39.42 114.69 # SOURCE3 3 0.1070 - angle_coeff @angle:oh-p4-oh harmonic 45.67 95.71 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p4-o harmonic 45.06 117.22 # SOURCE3 6 2.7792 - angle_coeff @angle:o-p4-oh harmonic 42.88 117.39 # SOURCE3 4 1.0083 - angle_coeff @angle:o-p4-os harmonic 43.10 116.67 # SOURCE3 4 0.6923 - angle_coeff @angle:o-p4-p2 harmonic 44.91 121.35 # SOURCE3 1 - angle_coeff @angle:o-p4-p3 harmonic 45.60 114.00 # SOURCE3 3 0.6663 - angle_coeff @angle:o-p4-p4 harmonic 48.81 116.43 # SOURCE3 1 - angle_coeff @angle:o-p4-p5 harmonic 46.05 109.76 # SOURCE3 1 - angle_coeff @angle:o-p4-s4 harmonic 35.77 112.19 # SOURCE3 1 - angle_coeff @angle:o-p4-s6 harmonic 35.22 113.89 # SOURCE3 1 - angle_coeff @angle:o-p4-s harmonic 37.34 112.78 # SOURCE3 2 0.0000 - angle_coeff @angle:o-p4-sh harmonic 36.99 118.09 # SOURCE3 1 - angle_coeff @angle:os-p4-os harmonic 44.74 100.34 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p4-ss harmonic 37.47 116.14 # SOURCE3 4 1.0636 - angle_coeff @angle:p2-p4-p2 harmonic 56.48 110.71 # SOURCE3 1 - angle_coeff @angle:p3-p4-p3 harmonic 54.50 114.98 # SOURCE3 1 0.0000 - angle_coeff @angle:p4-p4-p4 harmonic 61.44 107.38 # SOURCE3 1 - angle_coeff @angle:p5-p4-p5 harmonic 55.76 107.78 # SOURCE3 1 - angle_coeff @angle:s4-p4-s4 harmonic 36.61 96.24 # SOURCE3 1 - angle_coeff @angle:s6-p4-s6 harmonic 35.22 102.36 # SOURCE3 1 - angle_coeff @angle:sh-p4-sh harmonic 38.45 98.81 # SOURCE3 1 0.0000 - angle_coeff @angle:s-p4-s harmonic 36.54 106.30 # SOURCE3 2 25.0119 - angle_coeff @angle:ss-p4-ss harmonic 37.60 104.41 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p5-br harmonic 41.96 103.38 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p5-o harmonic 39.04 114.65 # SOURCE3 3 1.0910 - angle_coeff @angle:br-p5-oh harmonic 40.90 102.92 # SOURCE3 4 0.5468 - angle_coeff @angle:c1-p5-c1 harmonic 38.83 102.89 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p5-o harmonic 40.32 115.77 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-p5-oh harmonic 41.43 102.79 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p5-c2 harmonic 35.85 106.56 # SOURCE3 1 - angle_coeff @angle:c2-p5-o harmonic 39.62 109.24 # SOURCE4 7 2.2628 - angle_coeff @angle:c2-p5-oh harmonic 40.04 101.69 # SOURCE3 1 - angle_coeff @angle:c2-p5-os harmonic 39.90 103.34 # SOURCE3 1 - angle_coeff @angle:c3-p5-c3 harmonic 36.95 106.23 # SOURCE3 14 2.6389 - angle_coeff @angle:c3-p5-hp harmonic 27.05 103.62 # SOURCE4 7 1.1616 - angle_coeff @angle:c3-p5-n3 harmonic 40.01 102.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p5-o harmonic 39.91 112.50 # SOURCE3 23 4.4203 - angle_coeff @angle:c3-p5-oh harmonic 40.83 101.56 # SOURCE3 17 2.1803 - angle_coeff @angle:c3-p5-os harmonic 41.20 100.77 # SOURCE4 51 2.0928 - angle_coeff @angle:c3-p5-p4 harmonic 44.32 106.27 # SOURCE3 1 - angle_coeff @angle:c3-p5-s harmonic 37.51 113.40 # SOURCE3 4 2.0067 - angle_coeff @angle:c3-p5-ss harmonic 36.91 103.76 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p5-ca harmonic 37.10 107.53 # SOURCE3 1 - angle_coeff @angle:ca-p5-o harmonic 39.95 113.98 # SOURCE3 1 - angle_coeff @angle:ca-p5-oh harmonic 41.04 101.77 # SOURCE3 1 - angle_coeff @angle:ca-p5-os harmonic 40.86 103.75 # SOURCE3 1 - angle_coeff @angle:c-p5-c harmonic 35.96 104.16 # SOURCE3 1 - angle_coeff @angle:cl-p5-cl harmonic 33.77 103.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-p5-o harmonic 36.29 115.32 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-p5-oh harmonic 37.85 102.44 # SOURCE3 2 0.0000 - angle_coeff @angle:c-p5-o harmonic 39.74 107.19 # SOURCE4 16 0.5711 - angle_coeff @angle:c-p5-oh harmonic 39.73 102.12 # SOURCE3 1 - angle_coeff @angle:f-p5-f harmonic 42.49 99.96 # SOURCE2 4 0.9197 - angle_coeff @angle:f-p5-o harmonic 43.22 112.03 # SOURCE4 7 0.5178 - angle_coeff @angle:f-p5-oh harmonic 43.33 101.98 # SOURCE3 2 0.0000 - angle_coeff @angle:f-p5-os harmonic 43.51 102.70 # SOURCE4 5 0.1524 - angle_coeff @angle:f-p5-s harmonic 38.09 117.40 # SOURCE2 1 0.0000 - angle_coeff @angle:hp-p5-hp harmonic 21.44 101.09 # SOURCE3 4 1.3036 - angle_coeff @angle:hp-p5-n1 harmonic 31.09 101.32 # HF/6-31G* 1 - angle_coeff @angle:hp-p5-o harmonic 30.21 116.58 # SOURCE3 7 1.3282 - angle_coeff @angle:hp-p5-oh harmonic 30.57 101.45 # SOURCE3 5 0.9084 - angle_coeff @angle:hp-p5-s harmonic 25.97 119.20 # SOURCE2 1 0.0000 - angle_coeff @angle:i-p5-i harmonic 35.88 107.17 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p5-o harmonic 32.99 115.93 # SOURCE3 3 0.0415 - angle_coeff @angle:i-p5-oh harmonic 35.44 102.26 # SOURCE3 4 1.9577 - angle_coeff @angle:n1-p5-n1 harmonic 45.78 101.55 # HF/6-31G* 1 - angle_coeff @angle:n1-p5-o harmonic 44.71 113.78 # HF/6-31G* 1 - angle_coeff @angle:n2-p5-n2 harmonic 43.96 106.34 # SOURCE3 1 - angle_coeff @angle:n2-p5-o harmonic 44.30 113.53 # SOURCE3 1 - angle_coeff @angle:n2-p5-oh harmonic 44.68 102.40 # SOURCE3 1 - angle_coeff @angle:n3-p5-n3 harmonic 42.87 103.37 # SOURCE4 47 2.1009 - angle_coeff @angle:n3-p5-nh harmonic 42.63 104.02 # SOURCE4 5 1.8740 - angle_coeff @angle:n3-p5-o harmonic 43.02 114.64 # SOURCE4 76 2.2728 - angle_coeff @angle:n3-p5-oh harmonic 43.43 104.18 # SOURCE3 6 0.4373 - angle_coeff @angle:n3-p5-os harmonic 44.20 101.94 # SOURCE4 34 2.3553 - angle_coeff @angle:n3-p5-s harmonic 39.05 117.12 # SOURCE4 7 0.7109 - angle_coeff @angle:n4-p5-n4 harmonic 39.18 102.20 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p5-o harmonic 41.10 109.78 # SOURCE3 5 2.7519 - angle_coeff @angle:n4-p5-oh harmonic 42.23 98.48 # SOURCE3 6 0.4104 - angle_coeff @angle:n4-p5-os harmonic 43.31 94.55 # SOURCE3 2 0.0000 - angle_coeff @angle:na-p5-na harmonic 40.56 108.57 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p5-o harmonic 42.38 113.43 # SOURCE3 11 0.8968 - angle_coeff @angle:na-p5-oh harmonic 43.14 102.07 # SOURCE3 16 1.4144 - angle_coeff @angle:na-p5-os harmonic 43.20 103.06 # SOURCE3 4 0.7463 - angle_coeff @angle:nh-p5-nh harmonic 43.48 99.51 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-p5-o harmonic 42.11 118.91 # SOURCE3 3 1.3237 - angle_coeff @angle:nh-p5-oh harmonic 43.40 103.81 # SOURCE3 2 0.0000 - angle_coeff @angle:nh-p5-os harmonic 44.39 100.51 # SOURCE3 2 0.0000 - angle_coeff @angle:n-p5-n3 harmonic 42.13 104.11 # SOURCE4 11 1.4088 - angle_coeff @angle:n-p5-n harmonic 41.80 103.09 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p5-o harmonic 43.40 108.73 # SOURCE4 5 0.2571 - angle_coeff @angle:n-p5-oh harmonic 43.17 102.44 # SOURCE3 4 0.0999 - angle_coeff @angle:no-p5-no harmonic 40.40 95.68 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p5-o harmonic 40.49 112.75 # SOURCE3 4 3.3684 - angle_coeff @angle:no-p5-oh harmonic 41.56 101.35 # SOURCE3 2 0.0000 - angle_coeff @angle:no-p5-os harmonic 41.69 101.70 # SOURCE3 4 0.0565 - angle_coeff @angle:n-p5-os harmonic 43.85 100.48 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-p5-oh harmonic 44.58 102.45 # SOURCE3 39 2.4223 - angle_coeff @angle:oh-p5-os harmonic 44.91 102.37 # SOURCE3 8 1.5063 - angle_coeff @angle:oh-p5-p2 harmonic 48.24 103.53 # SOURCE3 1 - angle_coeff @angle:oh-p5-p3 harmonic 47.55 103.83 # SOURCE3 13 0.4303 - angle_coeff @angle:oh-p5-p4 harmonic 47.57 101.79 # SOURCE3 1 - angle_coeff @angle:oh-p5-p5 harmonic 51.43 100.45 # SOURCE3 1 - angle_coeff @angle:oh-p5-s4 harmonic 40.30 103.24 # SOURCE3 1 - angle_coeff @angle:oh-p5-s6 harmonic 40.65 101.48 # SOURCE3 1 - angle_coeff @angle:oh-p5-s harmonic 42.20 102.88 # SOURCE3 3 1.6044 - angle_coeff @angle:oh-p5-sh harmonic 40.01 101.41 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-p5-ss harmonic 38.95 104.33 # SOURCE3 6 2.0112 - angle_coeff @angle:o-p5-o harmonic 46.01 115.80 # SOURCE3 17 5.7902 - angle_coeff @angle:o-p5-oh harmonic 43.79 115.26 # SOURCE4 740 1.3004 - angle_coeff @angle:o-p5-os harmonic 44.01 116.09 # SOURCE3 35 3.2062 - angle_coeff @angle:o-p5-p2 harmonic 46.23 114.60 # SOURCE3 1 - angle_coeff @angle:o-p5-p3 harmonic 45.38 115.48 # SOURCE3 9 2.1084 - angle_coeff @angle:o-p5-p4 harmonic 45.07 114.66 # SOURCE3 1 - angle_coeff @angle:o-p5-p5 harmonic 49.11 113.44 # SOURCE3 1 - angle_coeff @angle:o-p5-s4 harmonic 39.61 110.23 # SOURCE3 1 - angle_coeff @angle:o-p5-s6 harmonic 39.34 111.75 # SOURCE3 1 - angle_coeff @angle:o-p5-s harmonic 40.46 116.94 # SOURCE3 3 2.9506 - angle_coeff @angle:o-p5-sh harmonic 38.14 114.56 # SOURCE3 3 1.7645 - angle_coeff @angle:os-p5-os harmonic 45.37 101.77 # SOURCE4 243 2.0816 - angle_coeff @angle:os-p5-p3 harmonic 47.66 103.67 # SOURCE3 2 0.0000 - angle_coeff @angle:os-p5-p5 harmonic 50.58 104.48 # SOURCE3 1 - angle_coeff @angle:os-p5-s4 harmonic 40.57 102.52 # SOURCE3 1 - angle_coeff @angle:os-p5-s6 harmonic 40.69 101.89 # SOURCE3 1 - angle_coeff @angle:o-p5-ss harmonic 37.95 112.46 # SOURCE3 6 2.7392 - angle_coeff @angle:os-p5-s harmonic 39.69 117.28 # SOURCE4 74 0.7542 - angle_coeff @angle:os-p5-sh harmonic 39.51 104.59 # SOURCE3 2 0.0000 - angle_coeff @angle:os-p5-ss harmonic 39.36 102.65 # SOURCE4 25 1.8093 - angle_coeff @angle:p2-p5-p2 harmonic 57.39 107.14 # SOURCE3 1 - angle_coeff @angle:p3-p5-p3 harmonic 57.04 105.23 # SOURCE3 3 5.1024 - angle_coeff @angle:p4-p5-p4 harmonic 57.42 101.62 # SOURCE3 1 - angle_coeff @angle:p5-p5-p5 harmonic 59.38 112.72 # SOURCE3 1 - angle_coeff @angle:s6-p5-s6 harmonic 38.64 105.18 # SOURCE3 1 - angle_coeff @angle:sh-p5-sh harmonic 37.97 104.56 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-p5-ss harmonic 37.22 107.13 # SOURCE3 1 - angle_coeff @angle:s-p5-s harmonic 39.37 114.13 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-p5-ss harmonic 36.51 109.61 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-pc-n harmonic 42.75 90.80 # SOURCE3 3 2.3423 - angle_coeff @angle:cd-pc-na harmonic 43.00 90.18 # SOURCE3 81 2.7619 - angle_coeff @angle:cc-pd-n harmonic 42.75 90.80 # SOURCE3 3 same_as_cd-pc-n - angle_coeff @angle:cc-pd-na harmonic 43.00 90.18 # SOURCE3 81 same_as_cd-pc-na - angle_coeff @angle:c2-pe-ca harmonic 38.84 101.44 # SOURCE3 3 0.7177 - angle_coeff @angle:c2-pe-ce harmonic 38.68 103.01 # SOURCE3 4 1.4470 - angle_coeff @angle:c2-pe-cg harmonic 40.85 104.03 # SOURCE3 3 3.8740 - angle_coeff @angle:c2-pe-n2 harmonic 44.94 94.14 # SOURCE3 1 - angle_coeff @angle:c2-pe-ne harmonic 41.85 98.70 # SOURCE3 12 5.3383 - angle_coeff @angle:c2-pe-o harmonic 41.06 115.16 # SOURCE3 2 0.0149 - angle_coeff @angle:c2-pe-p2 harmonic 50.94 107.82 # SOURCE3 1 - angle_coeff @angle:c2-pe-pe harmonic 48.17 102.99 # SOURCE3 9 8.2860 - angle_coeff @angle:c2-pe-px harmonic 51.11 97.37 # SOURCE3 4 0.6655 - angle_coeff @angle:c2-pe-py harmonic 50.92 96.71 # SOURCE3 4 1.2755 - angle_coeff @angle:c2-pe-s harmonic 41.06 111.16 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-pe-sx harmonic 38.51 95.11 # SOURCE3 4 0.2676 - angle_coeff @angle:c2-pe-sy harmonic 37.78 95.56 # SOURCE3 2 0.0462 - angle_coeff @angle:ca-pe-n2 harmonic 40.97 102.03 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-pe-o harmonic 40.40 106.88 # SOURCE3 2 0.0018 - angle_coeff @angle:ca-pe-p2 harmonic 50.96 100.79 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-pe-pf harmonic 48.44 99.70 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-pe-s harmonic 40.07 107.93 # SOURCE3 1 0.0000 - angle_coeff @angle:c-pe-c2 harmonic 38.58 97.30 # SOURCE3 3 0.0335 - angle_coeff @angle:ce-pe-n2 harmonic 41.45 100.55 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-o harmonic 40.47 107.44 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-p2 harmonic 51.42 99.56 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-s harmonic 40.65 105.54 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-n2 harmonic 44.31 101.79 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-o harmonic 43.57 107.62 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-p2 harmonic 52.47 104.68 # SOURCE3 2 5.1435 - angle_coeff @angle:cg-pe-s harmonic 42.30 108.60 # SOURCE3 4 2.6981 - angle_coeff @angle:n2-pe-n2 harmonic 45.26 108.14 # SOURCE3 1 - angle_coeff @angle:n2-pe-ne harmonic 42.89 106.80 # SOURCE3 6 4.5981 - angle_coeff @angle:n2-pe-o harmonic 44.34 115.39 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-p2 harmonic 52.85 111.60 # SOURCE3 1 - angle_coeff @angle:n2-pe-pe harmonic 48.70 109.40 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-px harmonic 50.28 110.30 # SOURCE3 3 6.0548 - angle_coeff @angle:n2-pe-py harmonic 54.11 93.68 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-s harmonic 42.94 114.84 # SOURCE3 3 3.6512 - angle_coeff @angle:n2-pe-sx harmonic 39.42 97.83 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-sy harmonic 38.61 98.14 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-pe-o harmonic 42.65 110.24 # SOURCE3 3 3.8478 - angle_coeff @angle:ne-pe-p2 harmonic 52.77 104.48 # SOURCE3 2 7.1207 - angle_coeff @angle:ne-pe-s harmonic 42.21 109.19 # SOURCE3 5 3.6708 - angle_coeff @angle:o-pe-o harmonic 44.01 119.96 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-p2 harmonic 52.71 114.23 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-pe harmonic 42.47 145.96 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-px harmonic 52.10 104.37 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-py harmonic 51.64 104.49 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-s harmonic 42.89 117.42 # SOURCE3 2 0.0426 - angle_coeff @angle:o-pe-sx harmonic 38.02 106.59 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-sy harmonic 37.56 105.04 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-pe harmonic 65.58 98.24 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-px harmonic 64.12 108.28 # SOURCE3 2 6.2959 - angle_coeff @angle:p2-pe-py harmonic 62.99 110.87 # SOURCE3 3 8.1645 - angle_coeff @angle:p2-pe-s harmonic 53.42 111.28 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-sx harmonic 51.26 95.73 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-sy harmonic 50.47 95.95 # SOURCE3 1 0.0000 - angle_coeff @angle:pe-pe-s harmonic 50.40 107.91 # SOURCE3 2 1.5577 - angle_coeff @angle:px-pe-s harmonic 51.97 107.62 # SOURCE3 2 3.7266 - angle_coeff @angle:py-pe-s harmonic 51.36 108.73 # SOURCE3 3 5.3201 - angle_coeff @angle:s-pe-s harmonic 34.43 178.44 # SOURCE3 1 0.0000 - angle_coeff @angle:s-pe-sx harmonic 38.72 108.32 # SOURCE3 2 3.0318 - angle_coeff @angle:s-pe-sy harmonic 38.35 106.93 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-pf-ca harmonic 38.84 101.44 # SOURCE3 3 same_as_c2-pe-ca - angle_coeff @angle:c2-pf-cf harmonic 38.68 103.01 # SOURCE3 4 same_as_c2-pe-ce - angle_coeff @angle:c2-pf-ch harmonic 40.85 104.03 # SOURCE3 3 same_as_c2-pe-cg - angle_coeff @angle:c2-pf-n2 harmonic 44.94 94.14 # SOURCE3 1 same_as_c2-pe-n2 - angle_coeff @angle:c2-pf-nf harmonic 41.85 98.70 # SOURCE3 12 same_as_c2-pe-ne - angle_coeff @angle:c2-pf-o harmonic 41.06 115.16 # SOURCE3 2 same_as_c2-pe-o - angle_coeff @angle:c2-pf-p2 harmonic 50.94 107.82 # SOURCE3 1 same_as_c2-pe-p2 - angle_coeff @angle:c2-pf-pf harmonic 48.17 102.99 # SOURCE3 9 same_as_c2-pe-pe - angle_coeff @angle:c2-pf-px harmonic 51.11 97.37 # SOURCE3 4 same_as_c2-pe-px - angle_coeff @angle:c2-pf-py harmonic 50.92 96.71 # SOURCE3 4 same_as_c2-pe-py - angle_coeff @angle:c2-pf-s harmonic 41.06 111.16 # SOURCE3 2 same_as_c2-pe-s - angle_coeff @angle:c2-pf-sx harmonic 38.51 95.11 # SOURCE3 4 same_as_c2-pe-sx - angle_coeff @angle:c2-pf-sy harmonic 37.78 95.56 # SOURCE3 2 same_as_c2-pe-sy - angle_coeff @angle:ca-pf-n2 harmonic 40.97 102.03 # SOURCE3 1 same_as_ca-pe-n2 - angle_coeff @angle:ca-pf-o harmonic 40.40 106.88 # SOURCE3 2 same_as_ca-pe-o - angle_coeff @angle:ca-pf-p2 harmonic 50.96 100.79 # SOURCE3 1 same_as_ca-pe-p2 - angle_coeff @angle:ca-pf-pe harmonic 48.44 99.70 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-pf-s harmonic 40.07 107.93 # SOURCE3 1 same_as_ca-pe-s - angle_coeff @angle:c-pf-c2 harmonic 38.58 97.30 # SOURCE3 3 same_as_c-pe-c2 - angle_coeff @angle:cf-pf-n2 harmonic 41.45 100.55 # SOURCE3 1 same_as_ce-pe-n2 - angle_coeff @angle:cf-pf-o harmonic 40.47 107.44 # SOURCE3 1 same_as_ce-pe-o - angle_coeff @angle:cf-pf-p2 harmonic 51.42 99.56 # SOURCE3 1 same_as_ce-pe-p2 - angle_coeff @angle:cf-pf-s harmonic 40.65 105.54 # SOURCE3 1 same_as_ce-pe-s - angle_coeff @angle:ch-pf-n2 harmonic 44.31 101.79 # SOURCE3 1 same_as_cg-pe-n2 - angle_coeff @angle:ch-pf-o harmonic 43.57 107.62 # SOURCE3 1 same_as_cg-pe-o - angle_coeff @angle:ch-pf-p2 harmonic 52.47 104.68 # SOURCE3 2 same_as_cg-pe-p2 - angle_coeff @angle:ch-pf-s harmonic 42.30 108.60 # SOURCE3 4 same_as_cg-pe-s - angle_coeff @angle:n2-pf-n2 harmonic 45.26 108.14 # SOURCE3 1 same_as_n2-pe-n2 - angle_coeff @angle:n2-pf-nf harmonic 42.89 106.80 # SOURCE3 6 same_as_n2-pe-ne - angle_coeff @angle:n2-pf-o harmonic 44.34 115.39 # SOURCE3 1 same_as_n2-pe-o - angle_coeff @angle:n2-pf-p2 harmonic 52.85 111.60 # SOURCE3 1 same_as_n2-pe-p2 - angle_coeff @angle:n2-pf-pf harmonic 48.70 109.40 # SOURCE3 1 same_as_n2-pe-pe - angle_coeff @angle:n2-pf-px harmonic 50.28 110.30 # SOURCE3 3 same_as_n2-pe-px - angle_coeff @angle:n2-pf-py harmonic 54.11 93.68 # SOURCE3 1 same_as_n2-pe-py - angle_coeff @angle:n2-pf-s harmonic 42.94 114.84 # SOURCE3 3 same_as_n2-pe-s - angle_coeff @angle:n2-pf-sx harmonic 39.42 97.83 # SOURCE3 1 same_as_n2-pe-sx - angle_coeff @angle:n2-pf-sy harmonic 38.61 98.14 # SOURCE3 1 same_as_n2-pe-sy - angle_coeff @angle:nf-pf-o harmonic 42.65 110.24 # SOURCE3 3 same_as_ne-pe-o - angle_coeff @angle:nf-pf-p2 harmonic 52.77 104.48 # SOURCE3 2 same_as_ne-pe-p2 - angle_coeff @angle:nf-pf-s harmonic 42.21 109.19 # SOURCE3 5 same_as_ne-pe-s - angle_coeff @angle:o-pf-o harmonic 44.01 119.96 # SOURCE3 1 same_as_o-pe-o - angle_coeff @angle:o-pf-p2 harmonic 52.71 114.23 # SOURCE3 1 same_as_o-pe-p2 - angle_coeff @angle:o-pf-pf harmonic 42.47 145.96 # SOURCE3 1 same_as_o-pe-pe - angle_coeff @angle:o-pf-px harmonic 52.10 104.37 # SOURCE3 1 same_as_o-pe-px - angle_coeff @angle:o-pf-py harmonic 51.64 104.49 # SOURCE3 1 same_as_o-pe-py - angle_coeff @angle:o-pf-s harmonic 42.89 117.42 # SOURCE3 2 same_as_o-pe-s - angle_coeff @angle:o-pf-sx harmonic 38.02 106.59 # SOURCE3 1 same_as_o-pe-sx - angle_coeff @angle:o-pf-sy harmonic 37.56 105.04 # SOURCE3 1 same_as_o-pe-sy - angle_coeff @angle:p2-pf-pf harmonic 65.58 98.24 # SOURCE3 1 same_as_p2-pe-pe - angle_coeff @angle:p2-pf-px harmonic 64.12 108.28 # SOURCE3 2 same_as_p2-pe-px - angle_coeff @angle:p2-pf-py harmonic 62.99 110.87 # SOURCE3 3 same_as_p2-pe-py - angle_coeff @angle:p2-pf-s harmonic 53.42 111.28 # SOURCE3 1 same_as_p2-pe-s - angle_coeff @angle:p2-pf-sx harmonic 51.26 95.73 # SOURCE3 1 same_as_p2-pe-sx - angle_coeff @angle:p2-pf-sy harmonic 50.47 95.95 # SOURCE3 1 same_as_p2-pe-sy - angle_coeff @angle:pf-pf-s harmonic 50.40 107.91 # SOURCE3 2 same_as_pe-pe-s - angle_coeff @angle:px-pf-s harmonic 51.97 107.62 # SOURCE3 2 same_as_px-pe-s - angle_coeff @angle:py-pf-s harmonic 51.36 108.73 # SOURCE3 3 same_as_py-pe-s - angle_coeff @angle:s-pf-s harmonic 34.43 178.44 # SOURCE3 1 same_as_s-pe-s - angle_coeff @angle:s-pf-sx harmonic 38.72 108.32 # SOURCE3 2 same_as_s-pe-sx - angle_coeff @angle:s-pf-sy harmonic 38.35 106.93 # SOURCE3 1 same_as_s-pe-sy - angle_coeff @angle:c3-px-ca harmonic 36.97 104.79 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-px-ce harmonic 37.00 104.86 # SOURCE3 4 0.6354 - angle_coeff @angle:c3-px-cf harmonic 37.00 104.86 # SOURCE3 4 same_as_c3-px-ce - angle_coeff @angle:c3-px-ne harmonic 39.55 102.46 # SOURCE3 7 1.8685 - angle_coeff @angle:c3-px-nf harmonic 39.55 102.46 # SOURCE3 7 same_as_c3-px-ne - angle_coeff @angle:c3-px-o harmonic 39.39 113.68 # SOURCE3 28 4.8990 - angle_coeff @angle:c3-px-pe harmonic 47.82 105.73 # SOURCE3 10 4.4059 - angle_coeff @angle:c3-px-pf harmonic 47.82 105.73 # SOURCE3 10 same_as_c3-px-pe - angle_coeff @angle:c3-px-py harmonic 45.50 103.11 # SOURCE3 3 0.8680 - angle_coeff @angle:c3-px-sx harmonic 36.06 99.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-px-sy harmonic 35.30 103.41 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-px-ca harmonic 37.08 104.15 # SOURCE3 2 3.6168 - angle_coeff @angle:ca-px-o harmonic 40.49 107.50 # SOURCE3 5 5.7355 - angle_coeff @angle:c-px-c3 harmonic 36.70 101.72 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-px-ce harmonic 37.15 104.21 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-px-o harmonic 39.42 113.79 # SOURCE3 6 0.3877 - angle_coeff @angle:cf-px-cf harmonic 37.15 104.21 # SOURCE3 1 same_as_ce-px-ce - angle_coeff @angle:cf-px-o harmonic 39.42 113.79 # SOURCE3 6 same_as_ce-px-o - angle_coeff @angle:c-px-o harmonic 37.98 114.47 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-px-ne harmonic 41.92 103.22 # SOURCE3 2 0.6807 - angle_coeff @angle:ne-px-o harmonic 42.27 114.13 # SOURCE3 11 8.9737 - angle_coeff @angle:nf-px-nf harmonic 41.92 103.22 # SOURCE3 2 same_as_ne-px-ne - angle_coeff @angle:nf-px-o harmonic 42.27 114.13 # SOURCE3 11 same_as_ne-px-o - angle_coeff @angle:o-px-pe harmonic 49.41 116.50 # SOURCE3 12 8.2925 - angle_coeff @angle:o-px-pf harmonic 49.41 116.50 # SOURCE3 12 same_as_o-px-pe - angle_coeff @angle:o-px-py harmonic 45.90 114.20 # SOURCE3 5 1.7165 - angle_coeff @angle:o-px-sx harmonic 35.81 112.81 # SOURCE3 3 0.8799 - angle_coeff @angle:o-px-sy harmonic 35.59 113.54 # SOURCE3 3 0.5010 - angle_coeff @angle:pe-px-pe harmonic 61.38 110.71 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-px-pf harmonic 61.38 110.71 # SOURCE3 1 same_as_pe-px-pe - angle_coeff @angle:py-px-py harmonic 56.72 107.78 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-px-sx harmonic 36.76 96.24 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-px-sy harmonic 35.53 102.36 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-py-n4 harmonic 37.34 103.83 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-py-na harmonic 38.76 106.89 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-o harmonic 38.95 117.87 # SOURCE3 13 2.3554 - angle_coeff @angle:c3-py-oh harmonic 41.22 100.16 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-os harmonic 40.15 105.39 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-py-px harmonic 44.89 106.27 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-py harmonic 43.54 113.97 # SOURCE3 10 1.6346 - angle_coeff @angle:c3-py-sx harmonic 34.74 106.36 # SOURCE3 4 0.0000 - angle_coeff @angle:ca-py-ca harmonic 36.99 107.55 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-py-o harmonic 39.82 113.98 # SOURCE3 3 0.5309 - angle_coeff @angle:ca-py-oh harmonic 40.90 102.68 # SOURCE4 5 1.2945 - angle_coeff @angle:ca-py-os harmonic 40.66 103.75 # SOURCE3 2 0.0000 - angle_coeff @angle:c-py-c3 harmonic 35.71 110.36 # SOURCE3 1 0.0000 - angle_coeff @angle:c-py-c harmonic 36.23 104.20 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-py-ce harmonic 37.29 106.54 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-py-o harmonic 40.24 112.16 # SOURCE3 5 3.2594 - angle_coeff @angle:ce-py-oh harmonic 40.58 104.77 # SOURCE3 6 2.1852 - angle_coeff @angle:ce-py-os harmonic 40.82 103.34 # SOURCE3 2 0.0000 - angle_coeff @angle:cf-py-cf harmonic 37.29 106.54 # SOURCE3 1 same_as_ce-py-ce - angle_coeff @angle:cf-py-o harmonic 40.24 112.16 # SOURCE3 5 same_as_ce-py-o - angle_coeff @angle:cf-py-oh harmonic 40.58 104.77 # SOURCE3 6 same_as_ce-py-oh - angle_coeff @angle:cf-py-os harmonic 40.82 103.34 # SOURCE3 2 same_as_ce-py-os - angle_coeff @angle:c-py-o harmonic 38.52 115.25 # SOURCE3 6 2.6519 - angle_coeff @angle:c-py-oh harmonic 40.03 102.14 # SOURCE3 6 1.0654 - angle_coeff @angle:c-py-os harmonic 41.32 95.74 # SOURCE3 3 9.0999 - angle_coeff @angle:n3-py-ne harmonic 41.93 108.44 # SOURCE4 12 0.9498 - angle_coeff @angle:n4-py-o harmonic 38.83 115.58 # SOURCE3 4 0.0000 - angle_coeff @angle:n4-py-py harmonic 63.24 55.10 # SOURCE3 4 0.0000 - angle_coeff @angle:na-py-o harmonic 40.78 122.40 # SOURCE3 2 0.0000 - angle_coeff @angle:na-py-py harmonic 67.66 50.88 # SOURCE3 2 0.0000 - angle_coeff @angle:ne-py-ne harmonic 43.51 106.29 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-py-o harmonic 44.00 113.21 # SOURCE3 15 3.8894 - angle_coeff @angle:ne-py-oh harmonic 44.13 104.70 # SOURCE3 26 2.7513 - angle_coeff @angle:ne-py-os harmonic 44.80 101.33 # SOURCE3 2 0.0000 - angle_coeff @angle:nf-py-nf harmonic 43.51 106.29 # SOURCE3 1 same_as_ne-py-ne - angle_coeff @angle:nf-py-o harmonic 44.00 113.21 # SOURCE3 15 same_as_ne-py-o - angle_coeff @angle:nf-py-oh harmonic 44.13 104.70 # SOURCE3 26 same_as_ne-py-oh - angle_coeff @angle:nf-py-os harmonic 44.80 101.33 # SOURCE3 2 same_as_ne-py-os - angle_coeff @angle:oh-py-oh harmonic 45.06 101.78 # SOURCE3 35 2.2937 - angle_coeff @angle:oh-py-pe harmonic 50.99 104.84 # SOURCE3 22 2.0337 - angle_coeff @angle:oh-py-pf harmonic 50.99 104.84 # SOURCE3 22 same_as_oh-py-pe - angle_coeff @angle:oh-py-px harmonic 47.75 104.30 # SOURCE3 8 1.2772 - angle_coeff @angle:oh-py-py harmonic 48.91 100.45 # SOURCE3 6 0.0000 - angle_coeff @angle:oh-py-sx harmonic 37.44 100.94 # SOURCE3 4 0.0000 - angle_coeff @angle:oh-py-sy harmonic 38.51 101.47 # SOURCE3 6 0.2490 - angle_coeff @angle:o-py-oh harmonic 43.74 116.14 # SOURCE3 79 2.1455 - angle_coeff @angle:o-py-os harmonic 43.55 116.79 # SOURCE3 17 1.3534 - angle_coeff @angle:o-py-pe harmonic 49.46 114.56 # SOURCE3 12 3.6114 - angle_coeff @angle:o-py-pf harmonic 49.46 114.56 # SOURCE3 12 same_as_o-py-pe - angle_coeff @angle:o-py-px harmonic 46.50 111.37 # SOURCE3 5 0.3803 - angle_coeff @angle:o-py-py harmonic 44.97 120.43 # SOURCE3 16 6.0629 - angle_coeff @angle:os-py-os harmonic 45.06 101.25 # SOURCE3 8 2.0860 - angle_coeff @angle:os-py-py harmonic 47.94 104.48 # SOURCE3 4 0.0000 - angle_coeff @angle:os-py-sx harmonic 36.90 103.86 # SOURCE3 2 0.0000 - angle_coeff @angle:os-py-sy harmonic 38.37 102.12 # SOURCE3 2 0.0000 - angle_coeff @angle:o-py-sx harmonic 34.68 118.56 # SOURCE3 7 6.2976 - angle_coeff @angle:o-py-sy harmonic 36.96 111.71 # SOURCE3 5 1.1937 - angle_coeff @angle:pe-py-pe harmonic 61.78 107.14 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-py-pf harmonic 61.78 107.14 # SOURCE3 1 same_as_pe-py-pe - angle_coeff @angle:py-py-py harmonic 55.80 112.70 # SOURCE3 1 0.0000 - angle_coeff @angle:py-py-sx harmonic 58.65 61.54 # SOURCE3 4 0.0000 - angle_coeff @angle:sy-py-sy harmonic 36.13 105.17 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s2-o harmonic 65.76 117.25 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-s2-n2 harmonic 68.67 110.84 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-s2-o harmonic 66.18 114.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-s2-n1 harmonic 53.42 117.70 # SOURCE2 1 0.0000 - angle_coeff @angle:f-s2-n1 harmonic 66.15 116.90 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-s2-o harmonic 73.05 108.46 # HF/6-31G* 1 - angle_coeff @angle:n2-s2-o harmonic 67.93 121.20 # SOURCE2 2 0.8000 - angle_coeff @angle:o-s2-o harmonic 67.99 116.17 # SOURCE3 1 0.0000 - angle_coeff @angle:o-s2-s harmonic 63.79 118.30 # SOURCE2 1 0.0000 - angle_coeff @angle:s-s2-s harmonic 63.50 115.04 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s4-br harmonic 64.61 98.02 # SOURCE3 1 - angle_coeff @angle:br-s4-c3 harmonic 62.19 92.98 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s4-o harmonic 59.20 112.07 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s4-c1 harmonic 65.35 93.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s4-o harmonic 65.98 110.36 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-s4-c2 harmonic 62.00 102.29 # SOURCE3 1 - angle_coeff @angle:c2-s4-c3 harmonic 63.48 94.95 # SOURCE3 1 - angle_coeff @angle:c2-s4-o harmonic 66.61 107.09 # SOURCE3 1 - angle_coeff @angle:c3-s4-c3 harmonic 62.07 96.82 # SOURCE3 11 1.5580 - angle_coeff @angle:c3-s4-ca harmonic 62.99 95.00 # SOURCE3 1 - angle_coeff @angle:c3-s4-f harmonic 66.32 91.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-hs harmonic 46.55 90.60 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-i harmonic 52.86 90.53 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-n2 harmonic 69.07 90.59 # SOURCE3 1 - angle_coeff @angle:c3-s4-n3 harmonic 65.18 94.49 # SOURCE3 4 1.5570 - angle_coeff @angle:c3-s4-n harmonic 64.28 96.07 # SOURCE3 4 1.0354 - angle_coeff @angle:c3-s4-n4 harmonic 61.99 92.47 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-na harmonic 65.11 93.07 # SOURCE3 10 1.8813 - angle_coeff @angle:c3-s4-nh harmonic 64.51 97.08 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-no harmonic 62.53 89.53 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-o harmonic 65.63 106.21 # SOURCE3 60 2.0426 - angle_coeff @angle:c3-s4-oh harmonic 68.22 90.25 # SOURCE4 8 0.3023 - angle_coeff @angle:c3-s4-os harmonic 68.23 90.06 # SOURCE3 4 0.4484 - angle_coeff @angle:c3-s4-p2 harmonic 76.43 94.37 # SOURCE3 1 - angle_coeff @angle:c3-s4-p3 harmonic 78.19 96.54 # SOURCE3 4 1.3634 - angle_coeff @angle:c3-s4-p4 harmonic 73.69 97.40 # SOURCE3 1 - angle_coeff @angle:c3-s4-p5 harmonic 78.32 99.18 # SOURCE3 1 - angle_coeff @angle:c3-s4-s4 harmonic 64.31 89.50 # SOURCE3 1 - angle_coeff @angle:c3-s4-s harmonic 61.31 98.72 # SOURCE3 2 0.0185 - angle_coeff @angle:c3-s4-s6 harmonic 61.62 97.48 # SOURCE3 1 - angle_coeff @angle:c3-s4-sh harmonic 60.74 94.66 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-ss harmonic 60.58 95.31 # SOURCE3 3 1.4101 - angle_coeff @angle:ca-s4-ca harmonic 63.26 95.21 # SOURCE3 1 - angle_coeff @angle:ca-s4-o harmonic 66.01 106.63 # SOURCE3 1 - angle_coeff @angle:c-s4-c3 harmonic 61.53 95.07 # SOURCE3 1 - angle_coeff @angle:c-s4-c harmonic 63.34 86.83 # SOURCE3 1 - angle_coeff @angle:cl-s4-cl harmonic 53.89 97.68 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-s4-o harmonic 58.13 108.34 # SOURCE3 2 0.0000 - angle_coeff @angle:c-s4-o harmonic 63.97 106.17 # SOURCE3 1 - angle_coeff @angle:cx-s4-cx harmonic 86.71 48.80 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-s4-o harmonic 64.10 110.00 # SOURCE2 1 0.0000 - angle_coeff @angle:f-s4-f harmonic 69.99 92.71 # SOURCE2 3 0.1490 - angle_coeff @angle:f-s4-o harmonic 70.11 106.81 # SOURCE2 2 0.0100 - angle_coeff @angle:f-s4-s harmonic 59.78 107.50 # SOURCE2 1 0.0000 - angle_coeff @angle:hs-s4-hs harmonic 37.79 87.00 # SOURCE3 2 0.0202 - angle_coeff @angle:hs-s4-n1 harmonic 51.22 90.51 # HF/6-31G* 1 - angle_coeff @angle:hs-s4-o harmonic 49.80 110.27 # SOURCE3 5 0.1908 - angle_coeff @angle:i-s4-i harmonic 54.45 97.29 # SOURCE3 1 - angle_coeff @angle:i-s4-o harmonic 47.32 113.91 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-s4-n1 harmonic 72.41 94.02 # HF/6-31G* 1 - angle_coeff @angle:n1-s4-o harmonic 70.24 110.09 # HF/6-31G* 1 - angle_coeff @angle:n2-s4-n2 harmonic 75.77 90.17 # SOURCE3 1 - angle_coeff @angle:n2-s4-o harmonic 72.12 107.57 # SOURCE3 1 - angle_coeff @angle:n3-s4-n3 harmonic 68.89 91.19 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-s4-o harmonic 67.59 109.07 # SOURCE3 6 2.3605 - angle_coeff @angle:n4-s4-n4 harmonic 60.39 94.61 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-s4-o harmonic 63.17 104.91 # SOURCE3 3 0.4370 - angle_coeff @angle:na-s4-na harmonic 63.63 103.10 # SOURCE3 1 - angle_coeff @angle:na-s4-o harmonic 66.52 109.75 # SOURCE3 10 2.6919 - angle_coeff @angle:nh-s4-nh harmonic 68.96 92.24 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-s4-o harmonic 68.40 107.54 # SOURCE3 3 0.0401 - angle_coeff @angle:n-s4-n harmonic 68.03 91.30 # SOURCE3 1 - angle_coeff @angle:n-s4-o harmonic 68.09 105.70 # SOURCE3 4 1.6857 - angle_coeff @angle:no-s4-no harmonic 63.55 83.40 # SOURCE3 1 0.0000 - angle_coeff @angle:no-s4-o harmonic 62.93 103.58 # SOURCE3 3 1.5109 - angle_coeff @angle:oh-s4-oh harmonic 69.00 100.34 # SOURCE3 1 - angle_coeff @angle:o-s4-o harmonic 74.43 110.61 # SOURCE3 5 3.6413 - angle_coeff @angle:o-s4-oh harmonic 69.42 110.13 # SOURCE4 10 0.5760 - angle_coeff @angle:o-s4-os harmonic 69.67 109.02 # SOURCE3 8 1.5005 - angle_coeff @angle:o-s4-p2 harmonic 76.18 106.77 # SOURCE3 1 - angle_coeff @angle:o-s4-p3 harmonic 79.76 106.51 # SOURCE3 8 4.0943 - angle_coeff @angle:o-s4-p4 harmonic 75.38 103.36 # SOURCE3 1 - angle_coeff @angle:o-s4-p5 harmonic 85.32 96.95 # SOURCE3 1 - angle_coeff @angle:o-s4-s4 harmonic 63.80 104.55 # SOURCE3 1 - angle_coeff @angle:o-s4-s harmonic 61.69 112.22 # SOURCE3 4 2.8682 - angle_coeff @angle:o-s4-s6 harmonic 64.33 102.84 # SOURCE3 1 - angle_coeff @angle:o-s4-sh harmonic 60.56 107.51 # SOURCE3 3 0.7511 - angle_coeff @angle:os-s4-os harmonic 71.26 93.68 # SOURCE3 2 2.4166 - angle_coeff @angle:o-s4-ss harmonic 60.06 109.49 # SOURCE3 5 1.8509 - angle_coeff @angle:p2-s4-p2 harmonic 98.20 92.62 # SOURCE3 1 - angle_coeff @angle:p3-s4-p3 harmonic 101.37 95.71 # SOURCE3 2 1.2239 - angle_coeff @angle:p5-s4-p5 harmonic 104.72 93.86 # SOURCE3 1 - angle_coeff @angle:s4-s4-s4 harmonic 65.42 90.17 # SOURCE3 1 - angle_coeff @angle:s4-s4-s6 harmonic 65.42 90.17 # SOURCE3 1 - angle_coeff @angle:s6-s4-s6 harmonic 64.23 93.52 # SOURCE3 1 - angle_coeff @angle:sh-s4-sh harmonic 58.79 102.76 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-s4-ss harmonic 58.85 102.64 # SOURCE3 1 - angle_coeff @angle:s-s4-s harmonic 59.87 108.08 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-s4-ss harmonic 61.05 95.47 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-br harmonic 67.11 101.57 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-c3 harmonic 63.24 98.99 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-f harmonic 63.06 100.60 # SOURCE2 1 0.0000 - angle_coeff @angle:br-s6-o harmonic 63.90 107.58 # SOURCE3 6 0.3000 - angle_coeff @angle:c1-s6-c1 harmonic 64.09 99.99 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s6-o harmonic 68.10 108.23 # SOURCE3 4 0.0000 - angle_coeff @angle:c2-s6-c2 harmonic 61.86 102.75 # SOURCE3 1 - angle_coeff @angle:c2-s6-c3 harmonic 61.23 104.05 # SOURCE3 1 - angle_coeff @angle:c2-s6-o harmonic 67.53 106.58 # SOURCE3 1 - angle_coeff @angle:c3-s6-c3 harmonic 61.35 102.83 # SOURCE3 7 1.2531 - angle_coeff @angle:c3-s6-ca harmonic 61.51 103.17 # SOURCE3 1 - angle_coeff @angle:c3-s6-cy harmonic 62.55 94.57 # SOURCE4 8 0.4183 - angle_coeff @angle:c3-s6-f harmonic 65.73 97.11 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-hs harmonic 44.94 100.62 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-i harmonic 50.82 97.74 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-n2 harmonic 63.42 112.95 # SOURCE4 11 0.7920 - angle_coeff @angle:c3-s6-n3 harmonic 65.71 101.38 # SOURCE4 60 0.9507 - angle_coeff @angle:c3-s6-n harmonic 63.84 102.97 # SOURCE3 4 0.8785 - angle_coeff @angle:c3-s6-n4 harmonic 61.33 99.40 # SOURCE3 3 0.4695 - angle_coeff @angle:c3-s6-na harmonic 63.68 102.81 # SOURCE3 10 3.1256 - angle_coeff @angle:c3-s6-nh harmonic 63.74 104.31 # SOURCE4 34 1.5848 - angle_coeff @angle:c3-s6-no harmonic 60.08 99.57 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-o harmonic 66.59 108.32 # SOURCE3 112 1.8014 - angle_coeff @angle:c3-s6-oh harmonic 67.71 98.60 # SOURCE4 42 0.8366 - angle_coeff @angle:c3-s6-os harmonic 68.68 96.32 # SOURCE4 30 0.4539 - angle_coeff @angle:c3-s6-p2 harmonic 72.54 106.47 # SOURCE3 1 - angle_coeff @angle:c3-s6-p3 harmonic 76.24 103.40 # SOURCE3 3 0.8516 - angle_coeff @angle:c3-s6-p4 harmonic 71.10 104.12 # SOURCE3 1 - angle_coeff @angle:c3-s6-p5 harmonic 77.16 103.46 # SOURCE3 1 - angle_coeff @angle:c3-s6-s4 harmonic 61.78 98.10 # SOURCE3 1 - angle_coeff @angle:c3-s6-s harmonic 60.70 104.50 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-s6 harmonic 60.60 101.95 # SOURCE3 1 - angle_coeff @angle:c3-s6-sh harmonic 60.07 101.84 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-ss harmonic 59.68 102.47 # SOURCE3 3 1.7451 - angle_coeff @angle:ca-s6-ca harmonic 61.80 103.08 # SOURCE3 1 - angle_coeff @angle:ca-s6-o harmonic 68.37 104.07 # SOURCE4 59 0.5636 - angle_coeff @angle:c-s6-c3 harmonic 60.12 101.24 # SOURCE3 1 - angle_coeff @angle:c-s6-c harmonic 59.07 99.82 # SOURCE3 1 - angle_coeff @angle:cc-s6-o harmonic 65.29 103.63 # SOURCE4 9 0.5934 - angle_coeff @angle:cl-s6-cl harmonic 52.93 101.25 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-s6-f harmonic 57.88 99.00 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-s6-o harmonic 58.51 107.66 # SOURCE3 4 0.0000 - angle_coeff @angle:c-s6-o harmonic 63.97 107.97 # SOURCE3 1 - angle_coeff @angle:c-s6-os harmonic 64.36 102.12 # SOURCE3 1 - angle_coeff @angle:cx-s6-cx harmonic 86.21 54.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cy-s6-o harmonic 63.83 110.22 # SOURCE4 20 1.1009 - angle_coeff @angle:f-s6-f harmonic 70.81 94.70 # SOURCE2 3 0.9899 - angle_coeff @angle:f-s6-o harmonic 72.38 106.48 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-s6-hs harmonic 35.84 99.02 # SOURCE3 2 0.0595 - angle_coeff @angle:hs-s6-n1 harmonic 54.71 97.27 # HF/6-31G* 1 - angle_coeff @angle:hs-s6-o harmonic 51.91 107.60 # SOURCE3 10 0.0343 - angle_coeff @angle:i-s6-i harmonic 53.90 99.25 # SOURCE3 1 - angle_coeff @angle:i-s6-o harmonic 47.73 109.74 # SOURCE3 2 0.0000 - angle_coeff @angle:n1-s6-n1 harmonic 83.71 95.52 # HF/6-31G* 1 - angle_coeff @angle:n1-s6-o harmonic 78.79 107.52 # HF/6-31G* 1 - angle_coeff @angle:n2-s6-n2 harmonic 75.20 98.61 # SOURCE3 1 - angle_coeff @angle:n2-s6-o harmonic 72.08 116.41 # SOURCE3 3 5.0830 - angle_coeff @angle:n2-s6-oh harmonic 71.75 106.96 # SOURCE3 2 0.0000 - angle_coeff @angle:n2-s6-os harmonic 73.30 103.25 # SOURCE3 1 - angle_coeff @angle:n3-s6-n3 harmonic 71.49 98.57 # SOURCE4 7 0.2690 - angle_coeff @angle:n3-s6-o harmonic 72.90 106.80 # SOURCE3 14 1.7908 - angle_coeff @angle:n3-s6-os harmonic 72.84 99.26 # SOURCE4 8 0.5141 - angle_coeff @angle:n4-s6-n4 harmonic 59.97 101.85 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-s6-o harmonic 65.83 102.92 # SOURCE3 10 1.5434 - angle_coeff @angle:na-s6-na harmonic 67.74 98.04 # SOURCE3 1 - angle_coeff @angle:na-s6-o harmonic 70.46 105.67 # SOURCE3 20 0.8019 - angle_coeff @angle:nh-s6-nh harmonic 70.22 94.56 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-s6-o harmonic 70.23 109.12 # SOURCE3 6 0.9556 - angle_coeff @angle:n-s6-n harmonic 66.18 104.16 # SOURCE3 1 - angle_coeff @angle:n-s6-o harmonic 70.74 105.91 # SOURCE3 8 0.2953 - angle_coeff @angle:no-s6-no harmonic 61.24 91.63 # SOURCE3 1 0.0000 - angle_coeff @angle:no-s6-o harmonic 62.67 107.43 # SOURCE3 6 1.5494 - angle_coeff @angle:n-s6-os harmonic 70.81 99.23 # SOURCE4 5 0.9794 - angle_coeff @angle:oh-s6-oh harmonic 73.67 100.34 # SOURCE3 6 0.0076 - angle_coeff @angle:oh-s6-os harmonic 75.33 96.62 # SOURCE4 26 0.6688 - angle_coeff @angle:oh-s6-p2 harmonic 75.13 109.67 # SOURCE3 2 0.0000 - angle_coeff @angle:o-s6-o harmonic 74.58 119.73 # SOURCE4 324 2.0530 - angle_coeff @angle:o-s6-oh harmonic 74.13 108.21 # SOURCE3 18 0.7437 - angle_coeff @angle:o-s6-os harmonic 74.58 107.84 # SOURCE3 12 0.7025 - angle_coeff @angle:o-s6-p2 harmonic 76.65 106.61 # SOURCE3 1 - angle_coeff @angle:o-s6-p3 harmonic 80.16 107.07 # SOURCE3 22 1.0550 - angle_coeff @angle:o-s6-p4 harmonic 73.92 105.67 # SOURCE3 1 - angle_coeff @angle:o-s6-p5 harmonic 81.69 106.64 # SOURCE3 1 - angle_coeff @angle:o-s6-s4 harmonic 63.02 107.85 # SOURCE3 1 - angle_coeff @angle:o-s6-s harmonic 63.52 110.29 # SOURCE3 6 2.2405 - angle_coeff @angle:o-s6-s6 harmonic 63.55 106.07 # SOURCE3 1 - angle_coeff @angle:o-s6-sh harmonic 62.53 106.81 # SOURCE3 6 0.6292 - angle_coeff @angle:os-s6-os harmonic 74.80 98.70 # SOURCE3 1 0.0000 - angle_coeff @angle:o-s6-ss harmonic 62.06 107.43 # SOURCE3 10 1.1423 - angle_coeff @angle:p3-s6-p3 harmonic 94.93 110.17 # SOURCE3 4 5.3678 - angle_coeff @angle:p5-s6-p5 harmonic 99.25 104.49 # SOURCE3 1 - angle_coeff @angle:s4-s6-s4 harmonic 61.51 101.99 # SOURCE3 1 - angle_coeff @angle:s4-s6-s6 harmonic 65.42 90.17 # SOURCE3 1 - angle_coeff @angle:s6-s6-s6 harmonic 61.12 103.29 # SOURCE3 1 - angle_coeff @angle:sh-s6-sh harmonic 59.41 106.43 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-s6-ss harmonic 60.36 102.64 # SOURCE3 1 - angle_coeff @angle:s-s6-s harmonic 60.63 109.34 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-s6-ss harmonic 60.46 101.82 # SOURCE3 1 0.0000 - angle_coeff @angle:br-sh-hs harmonic 43.54 95.64 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-sh-hs harmonic 48.23 95.99 # calculated_based_on_C#C-SH 0 - angle_coeff @angle:c2-sh-hs harmonic 45.81 97.08 # SOURCE4 5 0.3132 - angle_coeff @angle:c3-sh-hs harmonic 44.94 96.60 # SOURCE3 12 0.8009 - angle_coeff @angle:ca-sh-hs harmonic 46.32 94.84 # SOURCE4 13 0.4130 - angle_coeff @angle:cc-sh-hs harmonic 46.41 95.38 # SOURCE4 8 1.1410 - angle_coeff @angle:c-sh-hs harmonic 45.96 96.07 # SOURCE3 6 1.1164 - angle_coeff @angle:f-sh-hs harmonic 48.09 96.50 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-hs harmonic 37.45 93.72 # SOURCE3 3 0.4777 - angle_coeff @angle:hs-sh-i harmonic 37.09 96.44 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-n1 harmonic 51.69 93.51 # HF/6-31G* 1 - angle_coeff @angle:hs-sh-n2 harmonic 48.12 95.82 # SOURCE3 5 3.1495 - angle_coeff @angle:hs-sh-n harmonic 48.41 95.59 # SOURCE3 4 3.9065 - angle_coeff @angle:hs-sh-n3 harmonic 48.06 95.98 # SOURCE3 3 1.1735 - angle_coeff @angle:hs-sh-n4 harmonic 47.15 93.13 # SOURCE3 3 0.1675 - angle_coeff @angle:hs-sh-na harmonic 48.12 97.38 # SOURCE3 9 1.0223 - angle_coeff @angle:hs-sh-nh harmonic 47.52 101.11 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-no harmonic 47.35 92.93 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-o harmonic 48.22 109.23 # SOURCE3 2 0.0068 - angle_coeff @angle:hs-sh-oh harmonic 48.75 98.64 # SOURCE3 2 0.0605 - angle_coeff @angle:hs-sh-os harmonic 49.35 98.15 # SOURCE3 3 0.1661 - angle_coeff @angle:hs-sh-p2 harmonic 56.52 99.12 # SOURCE3 10 5.4110 - angle_coeff @angle:hs-sh-p3 harmonic 53.11 95.81 # SOURCE3 3 0.4396 - angle_coeff @angle:hs-sh-p4 harmonic 54.01 94.22 # SOURCE3 4 0.7605 - angle_coeff @angle:hs-sh-p5 harmonic 54.80 94.52 # SOURCE3 3 0.5589 - angle_coeff @angle:hs-sh-s harmonic 40.94 102.87 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-sh-s4 harmonic 42.04 92.16 # SOURCE3 3 1.6519 - angle_coeff @angle:hs-sh-s6 harmonic 42.91 93.83 # SOURCE3 3 1.2561 - angle_coeff @angle:hs-sh-sh harmonic 42.80 99.07 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-sh-ss harmonic 42.59 99.17 # SOURCE3 3 0.2457 - angle_coeff @angle:br-ss-br harmonic 67.00 102.92 # SOURCE3 1 0.0000 - angle_coeff @angle:br-ss-c3 harmonic 63.06 99.03 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-ss-c1 harmonic 66.30 98.30 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-ss-c3 harmonic 62.89 99.90 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-ss-c2 harmonic 63.71 99.56 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-c3 harmonic 61.87 100.37 # SOURCE4 100 2.3280 - angle_coeff @angle:c2-ss-cy harmonic 65.30 88.61 # SOURCE4 27 0.4481 - angle_coeff @angle:c2-ss-n2 harmonic 64.45 106.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-na harmonic 65.02 100.51 # SOURCE3 6 6.9702 - angle_coeff @angle:c2-ss-os harmonic 69.78 89.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-ss harmonic 64.78 92.26 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-c3 harmonic 60.63 99.92 # SOURCE3 14 2.0723 - angle_coeff @angle:c3-ss-ca harmonic 60.80 102.12 # SOURCE4 161 1.3084 - angle_coeff @angle:c3-ss-cc harmonic 61.74 100.75 # CORR 87 - angle_coeff @angle:c3-ss-cd harmonic 61.74 100.75 # CORR 87 - angle_coeff @angle:c3-ss-cl harmonic 56.40 99.40 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-ss-cy harmonic 61.94 94.32 # SOURCE4 62 0.3646 - angle_coeff @angle:c3-ss-f harmonic 63.40 97.49 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-i harmonic 56.03 100.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-n1 harmonic 65.93 98.44 # HF/6-31G* 1 - angle_coeff @angle:c3-ss-n2 harmonic 65.94 96.42 # SOURCE3 5 1.3604 - angle_coeff @angle:c3-ss-n3 harmonic 64.10 98.83 # SOURCE3 3 0.2909 - angle_coeff @angle:c3-ss-n harmonic 63.71 100.30 # SOURCE3 4 0.6579 - angle_coeff @angle:c3-ss-n4 harmonic 62.94 97.79 # SOURCE3 3 0.2002 - angle_coeff @angle:c3-ss-na harmonic 63.51 100.14 # SOURCE3 12 1.7415 - angle_coeff @angle:c3-ss-nh harmonic 63.75 100.63 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-no harmonic 62.40 98.62 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-o harmonic 64.67 106.60 # SOURCE3 2 1.6714 - angle_coeff @angle:c3-ss-oh harmonic 65.29 98.28 # SOURCE3 2 1.4326 - angle_coeff @angle:c3-ss-os harmonic 64.97 98.21 # SOURCE3 4 1.7097 - angle_coeff @angle:c3-ss-p2 harmonic 80.22 98.41 # SOURCE3 8 0.9454 - angle_coeff @angle:c3-ss-p3 harmonic 76.29 98.70 # SOURCE3 3 0.0356 - angle_coeff @angle:c3-ss-p4 harmonic 76.93 98.16 # SOURCE3 4 0.1361 - angle_coeff @angle:c3-ss-p5 harmonic 75.86 100.22 # SOURCE4 23 1.1410 - angle_coeff @angle:c3-ss-s4 harmonic 60.11 96.37 # SOURCE3 3 0.0202 - angle_coeff @angle:c3-ss-s harmonic 59.94 101.90 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-s6 harmonic 60.94 96.76 # SOURCE3 3 1.5680 - angle_coeff @angle:c3-ss-sh harmonic 60.36 101.93 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-ss harmonic 60.34 103.10 # SOURCE4 70 1.3377 - angle_coeff @angle:ca-ss-ca harmonic 62.76 98.71 # SOURCE4 97 1.2321 - angle_coeff @angle:ca-ss-cc harmonic 66.53 89.47 # CORR 134 - angle_coeff @angle:ca-ss-cd harmonic 66.53 89.47 # CORR 134 - angle_coeff @angle:ca-ss-cl harmonic 56.45 101.05 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ss-n harmonic 65.76 97.16 # SOURCE3 1 - angle_coeff @angle:ca-ss-na harmonic 64.76 99.32 # SOURCE3 1 - angle_coeff @angle:ca-ss-nc harmonic 69.21 94.76 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ss-nd harmonic 69.21 94.76 # SOURCE3 1 same_as_ca-ss-nc - angle_coeff @angle:ca-ss-ss harmonic 60.39 104.90 # SOURCE4 19 0.8743 - angle_coeff @angle:c-ss-c2 harmonic 65.63 92.43 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ss-c3 harmonic 61.48 100.29 # SOURCE3 5 2.2127 - angle_coeff @angle:c-ss-c harmonic 62.20 101.40 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ss-cc harmonic 65.61 92.43 # SOURCE4 14 2.3600 - angle_coeff @angle:cc-ss-cc harmonic 67.01 89.91 # SOURCE3 11 2.2164 - angle_coeff @angle:cc-ss-cd harmonic 67.07 89.74 # SOURCE4 49 0.7509 - angle_coeff @angle:cc-ss-n harmonic 66.42 97.16 # SOURCE3 1 same_as_cd-ss-n - angle_coeff @angle:cc-ss-na harmonic 65.39 99.33 # SOURCE3 18 same_as_cd-ss-na - angle_coeff @angle:cc-ss-nc harmonic 70.31 94.08 # CORR 13 - angle_coeff @angle:cc-ss-os harmonic 66.48 98.81 # SOURCE3 2 2.1583 - angle_coeff @angle:cc-ss-ss harmonic 63.91 94.76 # CORR 13 - angle_coeff @angle:cd-ss-cd harmonic 67.01 89.91 # SOURCE3 11 2.2164 - angle_coeff @angle:cd-ss-n harmonic 66.42 97.16 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-ss-na harmonic 65.39 99.33 # SOURCE3 18 2.5847 - angle_coeff @angle:cd-ss-nd harmonic 70.31 94.08 # CORR 13 - angle_coeff @angle:cd-ss-os harmonic 66.48 98.81 # SOURCE3 2 same_as_cc-ss-os - angle_coeff @angle:cd-ss-ss harmonic 63.91 94.76 # CORR 13 - angle_coeff @angle:cl-ss-cl harmonic 52.39 103.37 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-ss-cx harmonic 87.49 48.30 # SOURCE2 1 0.0000 - angle_coeff @angle:f-ss-f harmonic 66.18 98.30 # SOURCE2 1 0.0000 - angle_coeff @angle:f-ss-ss harmonic 59.85 108.30 # SOURCE2 1 0.0000 - angle_coeff @angle:i-ss-i harmonic 58.15 106.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-ss-n1 harmonic 73.07 96.96 # HF/6-31G* 1 - angle_coeff @angle:n2-ss-n2 harmonic 71.12 96.75 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-ss-n3 harmonic 66.50 102.34 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-ss-n4 harmonic 63.55 101.19 # SOURCE3 1 0.0000 - angle_coeff @angle:na-ss-na harmonic 65.92 102.81 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-ss-nc harmonic 75.03 97.94 # CORR 9 - angle_coeff @angle:nd-ss-nd harmonic 75.03 97.94 # CORR 9 - angle_coeff @angle:nh-ss-nh harmonic 65.30 107.89 # SOURCE3 1 0.0000 - angle_coeff @angle:n-ss-n harmonic 66.45 103.10 # SOURCE3 1 0.0000 - angle_coeff @angle:no-ss-no harmonic 61.43 106.43 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-ss-oh harmonic 68.23 104.25 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-o harmonic 69.80 119.30 # SOURCE2 1 0.0000 - angle_coeff @angle:o-ss-p5 harmonic 78.64 106.41 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-s6 harmonic 62.35 105.39 # SOURCE3 1 - angle_coeff @angle:os-ss-os harmonic 67.76 102.99 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-ss harmonic 62.04 112.70 # SOURCE2 1 0.0000 - angle_coeff @angle:p2-ss-p2 harmonic 105.52 99.52 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-ss-p3 harmonic 96.77 101.67 # SOURCE3 1 - angle_coeff @angle:p5-ss-p5 harmonic 103.25 89.83 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-ss-s4 harmonic 60.86 96.08 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-ss-s6 harmonic 59.93 101.26 # SOURCE3 1 - angle_coeff @angle:s6-ss-s6 harmonic 60.46 101.81 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-ss-sh harmonic 60.28 107.54 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-ss-ss harmonic 60.81 106.53 # SOURCE3 1 - angle_coeff @angle:s-ss-s harmonic 57.67 115.04 # SOURCE3 1 - angle_coeff @angle:ss-ss-ss harmonic 60.44 108.76 # SOURCE4 8 0.2385 - angle_coeff @angle:c3-sx-ca harmonic 61.85 96.41 # SOURCE4 13 0.3130 - angle_coeff @angle:c3-sx-cc harmonic 62.52 95.11 # SOURCE4 17 0.6557 - angle_coeff @angle:c3-sx-ce harmonic 62.82 94.95 # SOURCE3 3 0.0007 - angle_coeff @angle:c3-sx-cf harmonic 62.82 94.95 # SOURCE3 3 same_as_c3-sx-ce - angle_coeff @angle:c3-sx-ne harmonic 65.33 90.06 # SOURCE3 5 1.9627 - angle_coeff @angle:c3-sx-nf harmonic 65.33 90.06 # SOURCE3 5 same_as_c3-sx-ne - angle_coeff @angle:c3-sx-o harmonic 64.94 107.88 # SOURCE3 30 0.8721 - angle_coeff @angle:c3-sx-pe harmonic 76.99 94.32 # SOURCE3 7 0.5547 - angle_coeff @angle:c3-sx-pf harmonic 76.99 94.32 # SOURCE3 7 same_as_c3-sx-pe - angle_coeff @angle:c3-sx-px harmonic 74.26 96.46 # SOURCE3 3 1.3351 - angle_coeff @angle:c3-sx-py harmonic 74.13 95.67 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-sx-sx harmonic 57.22 91.47 # SOURCE3 4 1.9919 - angle_coeff @angle:c3-sx-sy harmonic 58.71 95.47 # SOURCE3 3 2.8422 - angle_coeff @angle:ca-sx-ca harmonic 61.97 95.21 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-sx-o harmonic 64.82 106.89 # SOURCE4 25 0.5562 - angle_coeff @angle:c-sx-c3 harmonic 62.01 92.71 # SOURCE3 3 0.3095 - angle_coeff @angle:c-sx-c harmonic 62.83 86.85 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-sx-o harmonic 65.92 104.49 # SOURCE4 17 1.7759 - angle_coeff @angle:ce-sx-ce harmonic 63.02 94.96 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-sx-o harmonic 65.38 107.47 # SOURCE3 5 0.3128 - angle_coeff @angle:cf-sx-cf harmonic 63.02 94.96 # SOURCE3 1 same_as_ce-sx-ce - angle_coeff @angle:cf-sx-o harmonic 65.38 107.47 # SOURCE3 5 same_as_ce-sx-o - angle_coeff @angle:c-sx-o harmonic 63.47 106.17 # SOURCE3 5 0.9477 - angle_coeff @angle:ne-sx-ne harmonic 66.37 90.17 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-sx-o harmonic 65.36 109.20 # SOURCE3 7 1.4542 - angle_coeff @angle:nf-sx-nf harmonic 66.37 90.17 # SOURCE3 1 same_as_ne-sx-ne - angle_coeff @angle:nf-sx-o harmonic 65.36 109.20 # SOURCE3 7 same_as_ne-sx-o - angle_coeff @angle:o-sx-pe harmonic 77.00 106.43 # SOURCE3 9 2.8345 - angle_coeff @angle:o-sx-pf harmonic 77.00 106.43 # SOURCE3 9 same_as_o-sx-pe - angle_coeff @angle:o-sx-px harmonic 75.16 104.77 # SOURCE3 3 1.9810 - angle_coeff @angle:o-sx-py harmonic 73.10 109.13 # SOURCE3 7 5.6840 - angle_coeff @angle:o-sx-sx harmonic 55.68 104.65 # SOURCE3 6 3.0524 - angle_coeff @angle:o-sx-sy harmonic 59.44 103.41 # SOURCE3 5 0.9618 - angle_coeff @angle:pe-sx-pe harmonic 99.19 92.62 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-sx-pf harmonic 99.19 92.62 # SOURCE3 1 same_as_pe-sx-pe - angle_coeff @angle:py-sx-py harmonic 110.11 69.23 # SOURCE3 3 17.4143 - angle_coeff @angle:sx-sx-sx harmonic 58.65 84.90 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-sx-sy harmonic 59.25 93.52 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-sy-ca harmonic 60.74 103.86 # SOURCE4 54 0.3180 - angle_coeff @angle:c3-sy-cc harmonic 61.24 102.19 # SOURCE4 12 1.5324 - angle_coeff @angle:c3-sy-ce harmonic 60.79 103.81 # SOURCE3 3 0.3368 - angle_coeff @angle:c3-sy-cf harmonic 60.79 103.81 # SOURCE3 3 same_as_c3-sy-ce - angle_coeff @angle:c3-sy-ne harmonic 63.01 103.12 # SOURCE3 5 4.1882 - angle_coeff @angle:c3-sy-nf harmonic 63.01 103.12 # SOURCE3 5 same_as_c3-sy-ne - angle_coeff @angle:c3-sy-o harmonic 65.97 108.48 # SOURCE3 62 0.8576 - angle_coeff @angle:c3-sy-pe harmonic 71.79 106.03 # SOURCE3 6 2.6117 - angle_coeff @angle:c3-sy-pf harmonic 71.79 106.03 # SOURCE3 6 same_as_c3-sy-pe - angle_coeff @angle:c3-sy-px harmonic 71.71 103.62 # SOURCE3 3 0.7078 - angle_coeff @angle:c3-sy-py harmonic 73.48 103.39 # SOURCE3 3 0.4563 - angle_coeff @angle:c3-sy-sx harmonic 56.27 104.64 # SOURCE3 3 4.6276 - angle_coeff @angle:c3-sy-sy harmonic 57.43 100.78 # SOURCE3 4 1.1633 - angle_coeff @angle:ca-sy-ca harmonic 60.65 104.04 # SOURCE4 25 2.0762 - angle_coeff @angle:ca-sy-cc harmonic 60.36 105.09 # SOURCE4 5 0.3628 - angle_coeff @angle:ca-sy-n3 harmonic 64.10 102.48 # SOURCE4 180 1.0802 - angle_coeff @angle:ca-sy-n harmonic 62.89 105.45 # SOURCE4 51 1.1497 - angle_coeff @angle:ca-sy-ne harmonic 62.86 103.47 # SOURCE4 11 1.6071 - angle_coeff @angle:ca-sy-nh harmonic 62.86 105.59 # SOURCE4 78 1.5805 - angle_coeff @angle:ca-sy-o harmonic 65.84 108.73 # SOURCE3 26 1.2638 - angle_coeff @angle:ca-sy-oh harmonic 65.64 101.25 # SOURCE4 23 0.9100 - angle_coeff @angle:ca-sy-os harmonic 67.64 92.98 # SOURCE3 1 0.0000 - angle_coeff @angle:c-sy-c3 harmonic 60.09 101.25 # SOURCE3 3 1.1850 - angle_coeff @angle:c-sy-c harmonic 59.23 99.81 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-sy-n3 harmonic 64.10 102.54 # CORR 30 - angle_coeff @angle:cc-sy-o harmonic 66.17 107.71 # CORR 100 - angle_coeff @angle:cd-sy-n3 harmonic 64.10 102.54 # CORR 30 - angle_coeff @angle:cd-sy-nh harmonic 65.53 97.20 # SOURCE4 6 0.2429 - angle_coeff @angle:cd-sy-o harmonic 66.17 107.71 # CORR 100 - angle_coeff @angle:ce-sy-ce harmonic 61.09 102.78 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-sy-o harmonic 66.35 107.25 # SOURCE3 10 0.5477 - angle_coeff @angle:cf-sy-cf harmonic 61.09 102.78 # SOURCE3 1 same_as_ce-sy-ce - angle_coeff @angle:cf-sy-o harmonic 66.35 107.25 # SOURCE3 10 same_as_ce-sy-o - angle_coeff @angle:c-sy-o harmonic 64.07 107.23 # SOURCE3 10 0.8425 - angle_coeff @angle:f-sy-o harmonic 63.64 105.60 # SOURCE4 7 0.2000 - angle_coeff @angle:n2-sy-o harmonic 61.16 123.53 # SOURCE4 6 1.2388 - angle_coeff @angle:n3-sy-ne harmonic 66.36 102.40 # SOURCE4 5 1.3390 - angle_coeff @angle:n3-sy-o harmonic 70.45 107.11 # SOURCE4 375 1.1257 - angle_coeff @angle:na-sy-na harmonic 67.74 98.04 # SOURCE3 1 - angle_coeff @angle:nc-sy-nc harmonic 75.24 98.04 # SOURCE3 2 - angle_coeff @angle:nd-sy-nd harmonic 75.24 98.04 # SOURCE3 2 - angle_coeff @angle:ne-sy-ne harmonic 66.58 98.62 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-sy-o harmonic 68.89 107.06 # SOURCE3 14 2.2705 - angle_coeff @angle:nf-sy-nf harmonic 66.58 98.62 # SOURCE3 1 same_as_ne-sy-ne - angle_coeff @angle:nf-sy-o harmonic 68.89 107.06 # SOURCE3 14 same_as_ne-sy-o - angle_coeff @angle:nh-sy-o harmonic 70.18 106.38 # SOURCE4 123 1.6517 - angle_coeff @angle:n-sy-o harmonic 69.79 107.50 # SOURCE4 61 1.8720 - angle_coeff @angle:o-sy-o harmonic 72.40 121.88 # SOURCE3 46 0.9495 - angle_coeff @angle:o-sy-oh harmonic 72.26 106.93 # SOURCE3 8 0.7424 - angle_coeff @angle:o-sy-os harmonic 70.39 108.31 # SOURCE4 7 0.1222 - angle_coeff @angle:o-sy-pe harmonic 75.40 106.90 # SOURCE3 12 1.4524 - angle_coeff @angle:o-sy-pf harmonic 75.40 106.90 # SOURCE3 12 same_as_o-sy-pe - angle_coeff @angle:o-sy-px harmonic 74.45 106.17 # SOURCE3 6 0.7059 - angle_coeff @angle:o-sy-py harmonic 76.54 106.67 # SOURCE3 10 0.6478 - angle_coeff @angle:o-sy-sx harmonic 58.62 106.33 # SOURCE3 10 2.0456 - angle_coeff @angle:o-sy-sy harmonic 58.79 106.19 # SOURCE3 12 0.1754 - angle_coeff @angle:py-sy-py harmonic 92.79 104.49 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-sy-sx harmonic 56.74 101.99 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-sy-sy harmonic 56.50 103.29 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c1-cf harmonic 58.18 179.01 # NEW 6 - angle_coeff @angle:c3-c1-ch harmonic 55.79 178.52 # NEW 39 - angle_coeff @angle:nf-c1-s harmonic 57.59 175.81 # NEW 8 - angle_coeff @angle:br-c2-cf harmonic 63.21 121.59 # NEW 7 - angle_coeff @angle:cd-c2-h4 harmonic 49.19 120.33 # NEW 7 - angle_coeff @angle:cd-c2-nh harmonic 69.46 122.96 # NEW 10 - angle_coeff @angle:cd-c2-o harmonic 72.80 123.59 # NEW 6 - angle_coeff @angle:cf-c2-cl harmonic 58.06 123.90 # NEW 11 - angle_coeff @angle:cf-c2-h4 harmonic 49.38 122.29 # NEW 75 - angle_coeff @angle:cf-c2-na harmonic 68.82 123.71 # NEW 6 - angle_coeff @angle:cf-c2-nh harmonic 70.64 120.72 # NEW 93 - angle_coeff @angle:cf-c2-no harmonic 68.45 119.65 # NEW 5 - angle_coeff @angle:cf-c2-o harmonic 73.66 123.08 # NEW 5 - angle_coeff @angle:cf-c2-oh harmonic 70.90 123.27 # NEW 42 - angle_coeff @angle:cf-c2-os harmonic 70.47 122.52 # NEW 51 - angle_coeff @angle:h4-c2-nf harmonic 52.87 119.63 # NEW 10 - angle_coeff @angle:h5-c2-nf harmonic 52.76 119.62 # NEW 17 - angle_coeff @angle:nf-c2-os harmonic 74.86 118.76 # NEW 5 - angle_coeff @angle:nf-c2-ss harmonic 65.41 120.06 # NEW 9 - angle_coeff @angle:n-c2-nf harmonic 70.89 125.38 # NEW 10 - angle_coeff @angle:ca-c3-cf harmonic 63.81 112.33 # NEW 51 - angle_coeff @angle:cd-c3-cx harmonic 63.85 112.55 # NEW 5 - angle_coeff @angle:c-c3-cf harmonic 64.02 111.98 # NEW 16 - angle_coeff @angle:cd-c3-hx harmonic 47.17 111.02 # NEW 9 - angle_coeff @angle:cd-c3-n2 harmonic 66.85 110.47 # NEW 11 - angle_coeff @angle:cd-c3-n4 harmonic 64.88 115.58 # NEW 6 - angle_coeff @angle:cd-c3-na harmonic 66.43 113.39 # NEW 8 - angle_coeff @angle:cd-c3-p5 harmonic 76.89 116.23 # NEW 6 - angle_coeff @angle:cf-c3-cf harmonic 64.24 111.44 # NEW 18 - angle_coeff @angle:cf-c3-n harmonic 67.09 110.41 # NEW 6 - angle_coeff @angle:cf-c3-oh harmonic 68.00 111.05 # NEW 17 - angle_coeff @angle:cf-c3-os harmonic 68.64 108.10 # NEW 16 - angle_coeff @angle:cf-c3-ss harmonic 61.87 111.10 # NEW 7 - angle_coeff @angle:cd-ca-cq harmonic 64.63 124.30 # NEW 10 - angle_coeff @angle:cf-ca-na harmonic 67.44 119.85 # NEW 9 - angle_coeff @angle:ch-ca-cq harmonic 65.26 121.53 # NEW 12 - angle_coeff @angle:cl-ca-cq harmonic 58.19 120.31 # NEW 18 - angle_coeff @angle:cq-ca-f harmonic 67.10 119.39 # NEW 16 - angle_coeff @angle:cq-ca-h4 harmonic 48.15 120.03 # NEW 27 - angle_coeff @angle:cq-ca-na harmonic 72.91 108.79 # NEW 165 - angle_coeff @angle:cq-ca-nb harmonic 68.56 123.72 # NEW 50 - angle_coeff @angle:cq-ca-nh harmonic 68.66 121.52 # NEW 11 - angle_coeff @angle:cq-ca-oh harmonic 69.26 120.96 # NEW 12 - angle_coeff @angle:cq-ca-ss harmonic 63.87 112.75 # NEW 8 - angle_coeff @angle:ca-c-nf harmonic 67.74 114.39 # NEW 5 - angle_coeff @angle:br-cd-c harmonic 63.98 115.68 # NEW 8 - angle_coeff @angle:br-cd-cd harmonic 61.82 124.89 # NEW 8 - angle_coeff @angle:br-cd-cc harmonic 62.26 124.56 # NEW 32 - angle_coeff @angle:br-cd-na harmonic 64.60 121.42 # NEW 6 - angle_coeff @angle:ca-cd-cf harmonic 62.51 127.87 # NEW 11 - angle_coeff @angle:ca-cd-nh harmonic 67.46 122.45 # NEW 9 - angle_coeff @angle:cd-c-cf harmonic 64.64 115.68 # NEW 6 - angle_coeff @angle:cd-cd-f harmonic 66.35 119.41 # NEW 7 - angle_coeff @angle:c-cd-ch harmonic 64.98 118.14 # NEW 7 - angle_coeff @angle:cd-cd-sy harmonic 59.22 128.36 # NEW 8 - angle_coeff @angle:cc-cd-f harmonic 67.42 121.08 # NEW 28 - angle_coeff @angle:cc-cd-no harmonic 65.78 128.95 # NEW 117 - angle_coeff @angle:c-cd-f harmonic 66.16 116.87 # NEW 16 - angle_coeff @angle:ch-cd-na harmonic 67.51 122.35 # NEW 5 - angle_coeff @angle:ch-cd-ss harmonic 62.33 120.70 # NEW 12 - angle_coeff @angle:cd-c-h4 harmonic 47.13 115.45 # NEW 5 - angle_coeff @angle:cl-cd-na harmonic 59.37 121.61 # NEW 12 - angle_coeff @angle:cl-cd-ss harmonic 58.09 119.85 # NEW 11 - angle_coeff @angle:c-cd-nf harmonic 67.11 119.88 # NEW 6 - angle_coeff @angle:cd-c-s harmonic 61.67 127.94 # NEW 12 - angle_coeff @angle:cd-c-ss harmonic 63.47 112.52 # NEW 10 - angle_coeff @angle:cx-cd-nc harmonic 65.61 127.75 # NEW 12 - angle_coeff @angle:cx-cd-os harmonic 67.94 118.08 # NEW 10 - angle_coeff @angle:cc-c-cx harmonic 63.88 117.46 # NEW 13 - angle_coeff @angle:cc-c-nc harmonic 68.65 113.75 # NEW 14 - angle_coeff @angle:cf-c-cx harmonic 63.95 116.25 # NEW 6 - angle_coeff @angle:cf-c-h4 harmonic 46.93 114.88 # NEW 19 - angle_coeff @angle:cf-c-ss harmonic 63.94 110.39 # NEW 5 - angle_coeff @angle:na-cd-no harmonic 68.48 124.90 # NEW 48 - angle_coeff @angle:na-cd-oh harmonic 73.25 117.26 # NEW 16 - angle_coeff @angle:na-cd-sx harmonic 63.25 117.04 # NEW 13 - angle_coeff @angle:na-cd-sy harmonic 63.13 120.55 # NEW 7 - angle_coeff @angle:nd-cd-no harmonic 69.31 121.54 # NEW 7 - angle_coeff @angle:nc-cd-nc harmonic 70.88 128.17 # NEW 7 - angle_coeff @angle:nc-cd-nf harmonic 69.29 129.66 # NEW 7 - angle_coeff @angle:nc-cd-no harmonic 69.90 122.68 # NEW 16 - angle_coeff @angle:nc-cd-sh harmonic 62.75 124.92 # NEW 5 - angle_coeff @angle:nc-cd-sx harmonic 60.81 127.60 # NEW 14 - angle_coeff @angle:nc-cd-sy harmonic 62.75 123.08 # NEW 13 - angle_coeff @angle:nf-cd-ss harmonic 65.39 116.99 # NEW 7 - angle_coeff @angle:n-cd-n2 harmonic 74.78 114.48 # NEW 15 - angle_coeff @angle:no-cd-os harmonic 71.01 117.59 # NEW 62 - angle_coeff @angle:no-cd-ss harmonic 63.76 121.10 # NEW 10 - angle_coeff @angle:ca-cc-cf harmonic 65.09 125.10 # NEW 9 - angle_coeff @angle:ca-cc-na harmonic 67.03 123.45 # NEW 39 - angle_coeff @angle:cd-cc-cg harmonic 64.92 126.05 # NEW 30 - angle_coeff @angle:cd-cc-cy harmonic 63.93 122.13 # NEW 10 - angle_coeff @angle:cd-cc-nd harmonic 69.42 123.82 # NEW 14 - angle_coeff @angle:cc-cc-cy harmonic 63.17 120.93 # NEW 6 - angle_coeff @angle:cf-cc-nc harmonic 68.22 124.90 # NEW 5 - angle_coeff @angle:c-cc-h4 harmonic 46.77 118.19 # NEW 8 - angle_coeff @angle:na-cc-nh harmonic 72.43 116.98 # NEW 46 - angle_coeff @angle:na-cc-ss harmonic 67.07 111.46 # NEW 20 - angle_coeff @angle:nc-cc-nc harmonic 69.47 125.58 # NEW 13 - angle_coeff @angle:oh-cc-os harmonic 75.54 111.61 # NEW 6 - angle_coeff @angle:c2-cf-cl harmonic 57.87 119.51 # NEW 24 - angle_coeff @angle:c2-cf-h4 harmonic 48.64 125.58 # NEW 11 - angle_coeff @angle:c2-cf-n1 harmonic 72.67 117.85 # NEW 7 - angle_coeff @angle:c2-cf-na harmonic 69.29 119.19 # NEW 5 - angle_coeff @angle:c2-cf-oh harmonic 70.32 123.78 # NEW 10 - angle_coeff @angle:c3-cf-ch harmonic 63.79 118.48 # NEW 8 - angle_coeff @angle:c3-cf-ne harmonic 67.26 120.75 # NEW 6 - angle_coeff @angle:c3-cf-nh harmonic 65.76 119.90 # NEW 5 - angle_coeff @angle:ca-cf-cf harmonic 63.84 119.62 # NEW 14 - angle_coeff @angle:ca-cf-cl harmonic 57.99 114.22 # NEW 6 - angle_coeff @angle:ca-cf-h4 harmonic 46.71 116.86 # NEW 74 - angle_coeff @angle:ca-cf-nh harmonic 67.87 115.51 # NEW 93 - angle_coeff @angle:ca-cf-os harmonic 68.60 115.58 # NEW 8 - angle_coeff @angle:ca-cf-ss harmonic 61.21 117.73 # NEW 5 - angle_coeff @angle:c-cf-ca harmonic 63.79 117.98 # NEW 8 - angle_coeff @angle:cd-cf-cc harmonic 63.28 130.36 # NEW 5 - angle_coeff @angle:c-cf-cf harmonic 63.46 120.89 # NEW 16 - angle_coeff @angle:c-cf-ch harmonic 64.57 118.32 # NEW 15 - angle_coeff @angle:cd-cf-h4 harmonic 47.52 115.40 # NEW 29 - angle_coeff @angle:c-cf-cl harmonic 57.67 115.40 # NEW 6 - angle_coeff @angle:cd-cf-nh harmonic 67.31 119.17 # NEW 8 - angle_coeff @angle:c-cf-cy harmonic 72.72 88.22 # NEW 19 - angle_coeff @angle:cf-cf-cl harmonic 57.29 117.93 # NEW 12 - angle_coeff @angle:cf-cf-oh harmonic 69.29 116.89 # NEW 11 - angle_coeff @angle:ce-cf-cy harmonic 60.53 137.74 # NEW 13 - angle_coeff @angle:ce-cf-h4 harmonic 49.02 123.76 # NEW 5 - angle_coeff @angle:ce-cf-n1 harmonic 72.03 120.03 # NEW 6 - angle_coeff @angle:ce-cf-nh harmonic 69.48 121.52 # NEW 12 - angle_coeff @angle:ch-cf-n2 harmonic 69.59 121.43 # NEW 6 - angle_coeff @angle:c-cf-oh harmonic 68.34 117.92 # NEW 5 - angle_coeff @angle:c-cf-os harmonic 69.09 113.78 # NEW 21 - angle_coeff @angle:h4-cf-n1 harmonic 52.58 116.36 # NEW 7 - angle_coeff @angle:h4-cf-nf harmonic 49.72 115.81 # NEW 7 - angle_coeff @angle:n2-cf-os harmonic 74.58 118.13 # NEW 6 - angle_coeff @angle:n2-cf-ss harmonic 64.40 117.23 # NEW 6 - angle_coeff @angle:nf-cf-nh harmonic 71.89 112.91 # NEW 12 - angle_coeff @angle:ne-cf-nh harmonic 73.31 118.13 # NEW 6 - angle_coeff @angle:ca-ce-cd harmonic 62.70 130.80 # NEW 12 - angle_coeff @angle:c-ce-cc harmonic 64.25 117.76 # NEW 10 - angle_coeff @angle:c-ce-n2 harmonic 70.16 114.88 # NEW 5 - angle_coeff @angle:h4-ce-nf harmonic 52.29 120.21 # NEW 6 - angle_coeff @angle:c1-ch-cd harmonic 56.97 178.60 # NEW 6 - angle_coeff @angle:ch-cg-cg harmonic 58.68 179.67 # NEW 7 - angle_coeff @angle:n-c-nf harmonic 74.43 110.37 # NEW 10 - angle_coeff @angle:ca-cq-na harmonic 68.78 119.43 # NEW 21 - angle_coeff @angle:nb-cq-nb harmonic 71.31 125.72 # NEW 5 - angle_coeff @angle:cd-cx-hc harmonic 47.37 113.84 # NEW 15 - angle_coeff @angle:cf-cy-h2 harmonic 45.50 117.25 # NEW 17 - angle_coeff @angle:cf-cy-n harmonic 74.69 88.02 # NEW 14 - angle_coeff @angle:cf-cy-ss harmonic 58.47 121.33 # NEW 13 - angle_coeff @angle:cd-n2-na harmonic 73.01 108.92 # NEW 9 - angle_coeff @angle:cd-n2-nh harmonic 70.37 118.47 # NEW 6 - angle_coeff @angle:c3-n4-cd harmonic 62.84 111.09 # NEW 7 - angle_coeff @angle:c3-na-cq harmonic 63.76 119.46 # NEW 7 - angle_coeff @angle:ca-na-cq harmonic 65.88 120.96 # NEW 20 - angle_coeff @angle:cd-na-cf harmonic 63.05 126.61 # NEW 8 - angle_coeff @angle:cq-nb-nb harmonic 68.79 121.11 # NEW 12 - angle_coeff @angle:c-n-cf harmonic 62.21 131.83 # NEW 146 - angle_coeff @angle:ca-nc-nd harmonic 73.55 108.41 # NEW 9 - angle_coeff @angle:c2-nf-ch harmonic 68.36 123.58 # NEW 12 - angle_coeff @angle:c-nf-sy harmonic 61.66 116.05 # NEW 6 - angle_coeff @angle:c3-nh-ce harmonic 63.47 119.92 # NEW 20 - angle_coeff @angle:cd-nh-n2 harmonic 68.23 119.66 # NEW 5 - angle_coeff @angle:cd-nh-sy harmonic 61.22 122.91 # NEW 23 - angle_coeff @angle:cf-nh-sy harmonic 63.58 112.97 # NEW 7 - angle_coeff @angle:hn-n-nd harmonic 50.74 115.24 # NEW 10 - angle_coeff @angle:cd-no-o harmonic 70.34 117.52 # NEW 198 - angle_coeff @angle:n3-py-nf harmonic 41.93 108.44 # NEW 12 - angle_coeff @angle:cd-s6-o harmonic 70.23 103.63 # NEW 9 - angle_coeff @angle:cd-sh-hs harmonic 46.41 95.38 # NEW 8 - angle_coeff @angle:c-ss-cd harmonic 65.61 92.43 # NEW 14 - angle_coeff @angle:c3-sx-cd harmonic 62.52 95.11 # NEW 17 - angle_coeff @angle:cd-sx-o harmonic 65.92 104.49 # NEW 17 - angle_coeff @angle:c3-sy-cd harmonic 61.24 102.19 # NEW 12 - angle_coeff @angle:ca-sy-cd harmonic 60.36 105.09 # NEW 5 - angle_coeff @angle:ca-sy-nf harmonic 62.86 103.47 # NEW 11 - angle_coeff @angle:cc-sy-nh harmonic 65.53 97.20 # NEW 6 - angle_coeff @angle:n3-sy-nf harmonic 66.36 102.40 # NEW 5 - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw - @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow - @angle:br-c1-br @atom:br @atom:c1 @atom:br - @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1 - @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1 - @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2 - @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3 - @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca - @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl - @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f - @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha - @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc - @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i - @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1 - @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2 - @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3 - @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4 - @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n - @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na - @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh - @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no - @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o - @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh - @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os - @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2 - @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3 - @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4 - @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5 - @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4 - @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6 - @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s - @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh - @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss - @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2 - @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce - @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1 - @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o - @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2 - @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3 - @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg - @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1 - @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca - @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1 - @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha - @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha - @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl - @angle:f-c1-f @atom:f @atom:c1 @atom:f - @angle:i-c1-i @atom:i @atom:c1 @atom:i - @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1 - @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3 - @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh - @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os - @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3 - @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss - @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2 - @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o - @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s - @angle:n3-c1-n3 @atom:n3 @atom:c1 @atom:n3 - @angle:n4-c1-n4 @atom:n4 @atom:c1 @atom:n4 - @angle:na-c1-na @atom:na @atom:c1 @atom:na - @angle:ne-c1-o @atom:ne @atom:c1 @atom:o - @angle:ne-c1-s @atom:ne @atom:c1 @atom:s - @angle:nf-c1-o @atom:nf @atom:c1 @atom:o - @angle:nh-c1-nh @atom:nh @atom:c1 @atom:nh - @angle:n-c1-n @atom:n @atom:c1 @atom:n - @angle:no-c1-no @atom:no @atom:c1 @atom:no - @angle:oh-c1-oh @atom:oh @atom:c1 @atom:oh - @angle:o-c1-o @atom:o @atom:c1 @atom:o - @angle:os-c1-os @atom:os @atom:c1 @atom:os - @angle:p2-c1-p2 @atom:p2 @atom:c1 @atom:p2 - @angle:p3-c1-p3 @atom:p3 @atom:c1 @atom:p3 - @angle:p4-c1-p4 @atom:p4 @atom:c1 @atom:p4 - @angle:p5-c1-p5 @atom:p5 @atom:c1 @atom:p5 - @angle:s2-c1-s2 @atom:s2 @atom:c1 @atom:s2 - @angle:s4-c1-s4 @atom:s4 @atom:c1 @atom:s4 - @angle:s6-c1-s6 @atom:s6 @atom:c1 @atom:s6 - @angle:sh-c1-sh @atom:sh @atom:c1 @atom:sh - @angle:s-c1-s @atom:s @atom:c1 @atom:s - @angle:ss-c1-ss @atom:ss @atom:c1 @atom:ss - @angle:br-c2-br @atom:br @atom:c2 @atom:br - @angle:br-c2-c2 @atom:br @atom:c2 @atom:c2 - @angle:br-c2-c3 @atom:br @atom:c2 @atom:c3 - @angle:br-c2-ce @atom:br @atom:c2 @atom:ce - @angle:br-c2-h4 @atom:br @atom:c2 @atom:h4 - @angle:br-c2-ha @atom:br @atom:c2 @atom:ha - @angle:c1-c2-c1 @atom:c1 @atom:c2 @atom:c1 - @angle:c1-c2-c2 @atom:c1 @atom:c2 @atom:c2 - @angle:c1-c2-c3 @atom:c1 @atom:c2 @atom:c3 - @angle:c1-c2-f @atom:c1 @atom:c2 @atom:f - @angle:c1-c2-ha @atom:c1 @atom:c2 @atom:ha - @angle:c2-c2-c2 @atom:c2 @atom:c2 @atom:c2 - @angle:c2-c2-c3 @atom:c2 @atom:c2 @atom:c3 - @angle:c2-c2-ca @atom:c2 @atom:c2 @atom:ca - @angle:c2-c2-cc @atom:c2 @atom:c2 @atom:cc - @angle:c2-c2-cd @atom:c2 @atom:c2 @atom:cd - @angle:c2-c2-cl @atom:c2 @atom:c2 @atom:cl - @angle:c2-c2-cx @atom:c2 @atom:c2 @atom:cx - @angle:c2-c2-cy @atom:c2 @atom:c2 @atom:cy - @angle:c2-c2-f @atom:c2 @atom:c2 @atom:f - @angle:c2-c2-h4 @atom:c2 @atom:c2 @atom:h4 - @angle:c2-c2-ha @atom:c2 @atom:c2 @atom:ha - @angle:c2-c2-hc @atom:c2 @atom:c2 @atom:hc - @angle:c2-c2-hx @atom:c2 @atom:c2 @atom:hx - @angle:c2-c2-i @atom:c2 @atom:c2 @atom:i - @angle:c2-c2-n1 @atom:c2 @atom:c2 @atom:n1 - @angle:c2-c2-n2 @atom:c2 @atom:c2 @atom:n2 - @angle:c2-c2-n3 @atom:c2 @atom:c2 @atom:n3 - @angle:c2-c2-n4 @atom:c2 @atom:c2 @atom:n4 - @angle:c2-c2-n @atom:c2 @atom:c2 @atom:n - @angle:c2-c2-na @atom:c2 @atom:c2 @atom:na - @angle:c2-c2-nh @atom:c2 @atom:c2 @atom:nh - @angle:c2-c2-no @atom:c2 @atom:c2 @atom:no - @angle:c2-c2-o @atom:c2 @atom:c2 @atom:o - @angle:c2-c2-oh @atom:c2 @atom:c2 @atom:oh - @angle:c2-c2-os @atom:c2 @atom:c2 @atom:os - @angle:c2-c2-p2 @atom:c2 @atom:c2 @atom:p2 - @angle:c2-c2-p3 @atom:c2 @atom:c2 @atom:p3 - @angle:c2-c2-p4 @atom:c2 @atom:c2 @atom:p4 - @angle:c2-c2-p5 @atom:c2 @atom:c2 @atom:p5 - @angle:c2-c2-s4 @atom:c2 @atom:c2 @atom:s4 - @angle:c2-c2-s6 @atom:c2 @atom:c2 @atom:s6 - @angle:c2-c2-s @atom:c2 @atom:c2 @atom:s - @angle:c2-c2-sh @atom:c2 @atom:c2 @atom:sh - @angle:c2-c2-ss @atom:c2 @atom:c2 @atom:ss - @angle:c3-c2-c3 @atom:c3 @atom:c2 @atom:c3 - @angle:c3-c2-cc @atom:c3 @atom:c2 @atom:cc - @angle:c3-c2-cd @atom:c3 @atom:c2 @atom:cd - @angle:c3-c2-ce @atom:c3 @atom:c2 @atom:ce - @angle:c3-c2-cf @atom:c3 @atom:c2 @atom:cf - @angle:c3-c2-h4 @atom:c3 @atom:c2 @atom:h4 - @angle:c3-c2-ha @atom:c3 @atom:c2 @atom:ha - @angle:c3-c2-hc @atom:c3 @atom:c2 @atom:hc - @angle:c3-c2-n2 @atom:c3 @atom:c2 @atom:n2 - @angle:c3-c2-n @atom:c3 @atom:c2 @atom:n - @angle:c3-c2-na @atom:c3 @atom:c2 @atom:na - @angle:c3-c2-ne @atom:c3 @atom:c2 @atom:ne - @angle:c3-c2-nf @atom:c3 @atom:c2 @atom:nf - @angle:c3-c2-nh @atom:c3 @atom:c2 @atom:nh - @angle:c3-c2-o @atom:c3 @atom:c2 @atom:o - @angle:c3-c2-oh @atom:c3 @atom:c2 @atom:oh - @angle:c3-c2-os @atom:c3 @atom:c2 @atom:os - @angle:c3-c2-p2 @atom:c3 @atom:c2 @atom:p2 - @angle:c3-c2-s @atom:c3 @atom:c2 @atom:s - @angle:c3-c2-ss @atom:c3 @atom:c2 @atom:ss - @angle:ca-c2-ca @atom:ca @atom:c2 @atom:ca - @angle:ca-c2-hc @atom:ca @atom:c2 @atom:hc - @angle:c-c2-c2 @atom:c @atom:c2 @atom:c2 - @angle:c-c2-c3 @atom:c @atom:c2 @atom:c3 - @angle:c-c2-c @atom:c @atom:c2 @atom:c - @angle:cc-c2-h4 @atom:cc @atom:c2 @atom:h4 - @angle:cc-c2-ha @atom:cc @atom:c2 @atom:ha - @angle:cc-c2-nh @atom:cc @atom:c2 @atom:nh - @angle:cc-c2-o @atom:cc @atom:c2 @atom:o - @angle:cd-c2-ha @atom:cd @atom:c2 @atom:ha - @angle:ce-c2-cl @atom:ce @atom:c2 @atom:cl - @angle:ce-c2-h4 @atom:ce @atom:c2 @atom:h4 - @angle:ce-c2-ha @atom:ce @atom:c2 @atom:ha - @angle:ce-c2-na @atom:ce @atom:c2 @atom:na - @angle:ce-c2-nh @atom:ce @atom:c2 @atom:nh - @angle:ce-c2-no @atom:ce @atom:c2 @atom:no - @angle:ce-c2-o @atom:ce @atom:c2 @atom:o - @angle:ce-c2-oh @atom:ce @atom:c2 @atom:oh - @angle:ce-c2-os @atom:ce @atom:c2 @atom:os - @angle:cf-c2-ha @atom:cf @atom:c2 @atom:ha - @angle:c-c2-ha @atom:c @atom:c2 @atom:ha - @angle:c-c2-hc @atom:c @atom:c2 @atom:hc - @angle:cl-c2-cl @atom:cl @atom:c2 @atom:cl - @angle:cl-c2-h4 @atom:cl @atom:c2 @atom:h4 - @angle:cl-c2-ha @atom:cl @atom:c2 @atom:ha - @angle:cx-c2-ha @atom:cx @atom:c2 @atom:ha - @angle:f-c2-f @atom:f @atom:c2 @atom:f - @angle:f-c2-ha @atom:f @atom:c2 @atom:ha - @angle:h4-c2-n2 @atom:h4 @atom:c2 @atom:n2 - @angle:h4-c2-n @atom:h4 @atom:c2 @atom:n - @angle:h4-c2-na @atom:h4 @atom:c2 @atom:na - @angle:h4-c2-ne @atom:h4 @atom:c2 @atom:ne - @angle:h4-c2-nh @atom:h4 @atom:c2 @atom:nh - @angle:h4-c2-no @atom:h4 @atom:c2 @atom:no - @angle:h4-c2-os @atom:h4 @atom:c2 @atom:os - @angle:h4-c2-ss @atom:h4 @atom:c2 @atom:ss - @angle:h5-c2-n2 @atom:h5 @atom:c2 @atom:n2 - @angle:h5-c2-na @atom:h5 @atom:c2 @atom:na - @angle:h5-c2-ne @atom:h5 @atom:c2 @atom:ne - @angle:h5-c2-nh @atom:h5 @atom:c2 @atom:nh - @angle:ha-c2-ha @atom:ha @atom:c2 @atom:ha - @angle:ha-c2-n1 @atom:ha @atom:c2 @atom:n1 - @angle:ha-c2-n2 @atom:ha @atom:c2 @atom:n2 - @angle:ha-c2-n3 @atom:ha @atom:c2 @atom:n3 - @angle:ha-c2-n @atom:ha @atom:c2 @atom:n - @angle:ha-c2-na @atom:ha @atom:c2 @atom:na - @angle:ha-c2-ne @atom:ha @atom:c2 @atom:ne - @angle:ha-c2-nf @atom:ha @atom:c2 @atom:nf - @angle:ha-c2-nh @atom:ha @atom:c2 @atom:nh - @angle:ha-c2-no @atom:ha @atom:c2 @atom:no - @angle:ha-c2-o @atom:ha @atom:c2 @atom:o - @angle:ha-c2-oh @atom:ha @atom:c2 @atom:oh - @angle:ha-c2-os @atom:ha @atom:c2 @atom:os - @angle:ha-c2-p2 @atom:ha @atom:c2 @atom:p2 - @angle:ha-c2-p3 @atom:ha @atom:c2 @atom:p3 - @angle:ha-c2-p4 @atom:ha @atom:c2 @atom:p4 - @angle:ha-c2-p5 @atom:ha @atom:c2 @atom:p5 - @angle:ha-c2-pe @atom:ha @atom:c2 @atom:pe - @angle:ha-c2-pf @atom:ha @atom:c2 @atom:pf - @angle:ha-c2-s2 @atom:ha @atom:c2 @atom:s2 - @angle:ha-c2-s4 @atom:ha @atom:c2 @atom:s4 - @angle:ha-c2-s @atom:ha @atom:c2 @atom:s - @angle:ha-c2-s6 @atom:ha @atom:c2 @atom:s6 - @angle:ha-c2-sh @atom:ha @atom:c2 @atom:sh - @angle:ha-c2-ss @atom:ha @atom:c2 @atom:ss - @angle:hc-c2-hc @atom:hc @atom:c2 @atom:hc - @angle:hc-c2-n2 @atom:hc @atom:c2 @atom:n2 - @angle:hc-c2-n @atom:hc @atom:c2 @atom:n - @angle:hc-c2-na @atom:hc @atom:c2 @atom:na - @angle:hc-c2-nh @atom:hc @atom:c2 @atom:nh - @angle:hc-c2-no @atom:hc @atom:c2 @atom:no - @angle:hc-c2-oh @atom:hc @atom:c2 @atom:oh - @angle:hc-c2-os @atom:hc @atom:c2 @atom:os - @angle:hc-c2-p3 @atom:hc @atom:c2 @atom:p3 - @angle:hc-c2-p5 @atom:hc @atom:c2 @atom:p5 - @angle:hc-c2-s4 @atom:hc @atom:c2 @atom:s4 - @angle:hc-c2-s6 @atom:hc @atom:c2 @atom:s6 - @angle:hc-c2-sh @atom:hc @atom:c2 @atom:sh - @angle:hc-c2-ss @atom:hc @atom:c2 @atom:ss - @angle:hx-c2-n4 @atom:hx @atom:c2 @atom:n4 - @angle:i-c2-i @atom:i @atom:c2 @atom:i - @angle:n1-c2-n1 @atom:n1 @atom:c2 @atom:n1 - @angle:n2-c2-n2 @atom:n2 @atom:c2 @atom:n2 - @angle:n2-c2-n4 @atom:n2 @atom:c2 @atom:n4 - @angle:n2-c2-na @atom:n2 @atom:c2 @atom:na - @angle:n2-c2-nh @atom:n2 @atom:c2 @atom:nh - @angle:n2-c2-oh @atom:n2 @atom:c2 @atom:oh - @angle:n2-c2-os @atom:n2 @atom:c2 @atom:os - @angle:n2-c2-ss @atom:n2 @atom:c2 @atom:ss - @angle:n3-c2-n3 @atom:n3 @atom:c2 @atom:n3 - @angle:n4-c2-n4 @atom:n4 @atom:c2 @atom:n4 - @angle:n4-c2-ss @atom:n4 @atom:c2 @atom:ss - @angle:na-c2-na @atom:na @atom:c2 @atom:na - @angle:ne-c2-nh @atom:ne @atom:c2 @atom:nh - @angle:ne-c2-os @atom:ne @atom:c2 @atom:os - @angle:ne-c2-ss @atom:ne @atom:c2 @atom:ss - @angle:nf-c2-nh @atom:nf @atom:c2 @atom:nh - @angle:nh-c2-nh @atom:nh @atom:c2 @atom:nh - @angle:nh-c2-oh @atom:nh @atom:c2 @atom:oh - @angle:nh-c2-os @atom:nh @atom:c2 @atom:os - @angle:nh-c2-ss @atom:nh @atom:c2 @atom:ss - @angle:n-c2-n2 @atom:n @atom:c2 @atom:n2 - @angle:n-c2-n @atom:n @atom:c2 @atom:n - @angle:n-c2-na @atom:n @atom:c2 @atom:na - @angle:n-c2-ne @atom:n @atom:c2 @atom:ne - @angle:n-c2-nh @atom:n @atom:c2 @atom:nh - @angle:no-c2-no @atom:no @atom:c2 @atom:no - @angle:n-c2-ss @atom:n @atom:c2 @atom:ss - @angle:oh-c2-oh @atom:oh @atom:c2 @atom:oh - @angle:o-c2-o @atom:o @atom:c2 @atom:o - @angle:o-c2-oh @atom:o @atom:c2 @atom:oh - @angle:o-c2-s @atom:o @atom:c2 @atom:s - @angle:os-c2-os @atom:os @atom:c2 @atom:os - @angle:p2-c2-p2 @atom:p2 @atom:c2 @atom:p2 - @angle:p3-c2-p3 @atom:p3 @atom:c2 @atom:p3 - @angle:p5-c2-p5 @atom:p5 @atom:c2 @atom:p5 - @angle:s4-c2-s4 @atom:s4 @atom:c2 @atom:s4 - @angle:s4-c2-s6 @atom:s4 @atom:c2 @atom:s6 - @angle:s6-c2-s6 @atom:s6 @atom:c2 @atom:s6 - @angle:sh-c2-sh @atom:sh @atom:c2 @atom:sh - @angle:sh-c2-ss @atom:sh @atom:c2 @atom:ss - @angle:s-c2-s @atom:s @atom:c2 @atom:s - @angle:ss-c2-ss @atom:ss @atom:c2 @atom:ss - @angle:br-c3-br @atom:br @atom:c3 @atom:br - @angle:br-c3-c1 @atom:br @atom:c3 @atom:c1 - @angle:br-c3-c3 @atom:br @atom:c3 @atom:c3 - @angle:br-c3-c @atom:br @atom:c3 @atom:c - @angle:br-c3-h1 @atom:br @atom:c3 @atom:h1 - @angle:br-c3-h2 @atom:br @atom:c3 @atom:h2 - @angle:br-c3-hc @atom:br @atom:c3 @atom:hc - @angle:c1-c3-c1 @atom:c1 @atom:c3 @atom:c1 - @angle:c1-c3-c2 @atom:c1 @atom:c3 @atom:c2 - @angle:c1-c3-c3 @atom:c1 @atom:c3 @atom:c3 - @angle:c1-c3-ca @atom:c1 @atom:c3 @atom:ca - @angle:c1-c3-cc @atom:c1 @atom:c3 @atom:cc - @angle:c1-c3-cd @atom:c1 @atom:c3 @atom:cd - @angle:c1-c3-cl @atom:c1 @atom:c3 @atom:cl - @angle:c1-c3-h1 @atom:c1 @atom:c3 @atom:h1 - @angle:c1-c3-hc @atom:c1 @atom:c3 @atom:hc - @angle:c1-c3-hx @atom:c1 @atom:c3 @atom:hx - @angle:c1-c3-n3 @atom:c1 @atom:c3 @atom:n3 - @angle:c1-c3-n4 @atom:c1 @atom:c3 @atom:n4 - @angle:c1-c3-n @atom:c1 @atom:c3 @atom:n - @angle:c1-c3-nh @atom:c1 @atom:c3 @atom:nh - @angle:c1-c3-oh @atom:c1 @atom:c3 @atom:oh - @angle:c1-c3-os @atom:c1 @atom:c3 @atom:os - @angle:c2-c3-c2 @atom:c2 @atom:c3 @atom:c2 - @angle:c2-c3-c3 @atom:c2 @atom:c3 @atom:c3 - @angle:c2-c3-ca @atom:c2 @atom:c3 @atom:ca - @angle:c2-c3-cc @atom:c2 @atom:c3 @atom:cc - @angle:c2-c3-cd @atom:c2 @atom:c3 @atom:cd - @angle:c2-c3-ce @atom:c2 @atom:c3 @atom:ce - @angle:c2-c3-cf @atom:c2 @atom:c3 @atom:cf - @angle:c2-c3-cl @atom:c2 @atom:c3 @atom:cl - @angle:c2-c3-cx @atom:c2 @atom:c3 @atom:cx - @angle:c2-c3-cy @atom:c2 @atom:c3 @atom:cy - @angle:c2-c3-f @atom:c2 @atom:c3 @atom:f - @angle:c2-c3-h1 @atom:c2 @atom:c3 @atom:h1 - @angle:c2-c3-h2 @atom:c2 @atom:c3 @atom:h2 - @angle:c2-c3-hc @atom:c2 @atom:c3 @atom:hc - @angle:c2-c3-hx @atom:c2 @atom:c3 @atom:hx - @angle:c2-c3-n2 @atom:c2 @atom:c3 @atom:n2 - @angle:c2-c3-n3 @atom:c2 @atom:c3 @atom:n3 - @angle:c2-c3-n @atom:c2 @atom:c3 @atom:n - @angle:c2-c3-na @atom:c2 @atom:c3 @atom:na - @angle:c2-c3-nh @atom:c2 @atom:c3 @atom:nh - @angle:c2-c3-oh @atom:c2 @atom:c3 @atom:oh - @angle:c2-c3-os @atom:c2 @atom:c3 @atom:os - @angle:c2-c3-s4 @atom:c2 @atom:c3 @atom:s4 - @angle:c2-c3-ss @atom:c2 @atom:c3 @atom:ss - @angle:c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 - @angle:c3-c3-ca @atom:c3 @atom:c3 @atom:ca - @angle:c3-c3-cc @atom:c3 @atom:c3 @atom:cc - @angle:c3-c3-cd @atom:c3 @atom:c3 @atom:cd - @angle:c3-c3-ce @atom:c3 @atom:c3 @atom:ce - @angle:c3-c3-cf @atom:c3 @atom:c3 @atom:cf - @angle:c3-c3-cl @atom:c3 @atom:c3 @atom:cl - @angle:c3-c3-cx @atom:c3 @atom:c3 @atom:cx - @angle:c3-c3-cy @atom:c3 @atom:c3 @atom:cy - @angle:c3-c3-f @atom:c3 @atom:c3 @atom:f - @angle:c3-c3-h1 @atom:c3 @atom:c3 @atom:h1 - @angle:c3-c3-h2 @atom:c3 @atom:c3 @atom:h2 - @angle:c3-c3-hc @atom:c3 @atom:c3 @atom:hc - @angle:c3-c3-hx @atom:c3 @atom:c3 @atom:hx - @angle:c3-c3-i @atom:c3 @atom:c3 @atom:i - @angle:c3-c3-n1 @atom:c3 @atom:c3 @atom:n1 - @angle:c3-c3-n2 @atom:c3 @atom:c3 @atom:n2 - @angle:c3-c3-n3 @atom:c3 @atom:c3 @atom:n3 - @angle:c3-c3-n4 @atom:c3 @atom:c3 @atom:n4 - @angle:c3-c3-n @atom:c3 @atom:c3 @atom:n - @angle:c3-c3-na @atom:c3 @atom:c3 @atom:na - @angle:c3-c3-nh @atom:c3 @atom:c3 @atom:nh - @angle:c3-c3-no @atom:c3 @atom:c3 @atom:no - @angle:c3-c3-o @atom:c3 @atom:c3 @atom:o - @angle:c3-c3-oh @atom:c3 @atom:c3 @atom:oh - @angle:c3-c3-os @atom:c3 @atom:c3 @atom:os - @angle:c3-c3-p3 @atom:c3 @atom:c3 @atom:p3 - @angle:c3-c3-p5 @atom:c3 @atom:c3 @atom:p5 - @angle:c3-c3-s4 @atom:c3 @atom:c3 @atom:s4 - @angle:c3-c3-s6 @atom:c3 @atom:c3 @atom:s6 - @angle:c3-c3-sh @atom:c3 @atom:c3 @atom:sh - @angle:c3-c3-ss @atom:c3 @atom:c3 @atom:ss - @angle:c3-c3-sy @atom:c3 @atom:c3 @atom:sy - @angle:ca-c3-ca @atom:ca @atom:c3 @atom:ca - @angle:ca-c3-cc @atom:ca @atom:c3 @atom:cc - @angle:ca-c3-cd @atom:ca @atom:c3 @atom:cd - @angle:ca-c3-ce @atom:ca @atom:c3 @atom:ce - @angle:ca-c3-cl @atom:ca @atom:c3 @atom:cl - @angle:ca-c3-cx @atom:ca @atom:c3 @atom:cx - @angle:ca-c3-f @atom:ca @atom:c3 @atom:f - @angle:ca-c3-h1 @atom:ca @atom:c3 @atom:h1 - @angle:ca-c3-h2 @atom:ca @atom:c3 @atom:h2 - @angle:ca-c3-hc @atom:ca @atom:c3 @atom:hc - @angle:ca-c3-hx @atom:ca @atom:c3 @atom:hx - @angle:ca-c3-n2 @atom:ca @atom:c3 @atom:n2 - @angle:ca-c3-n3 @atom:ca @atom:c3 @atom:n3 - @angle:ca-c3-n4 @atom:ca @atom:c3 @atom:n4 - @angle:ca-c3-n @atom:ca @atom:c3 @atom:n - @angle:ca-c3-na @atom:ca @atom:c3 @atom:na - @angle:ca-c3-nc @atom:ca @atom:c3 @atom:nc - @angle:ca-c3-nd @atom:ca @atom:c3 @atom:nd - @angle:ca-c3-nh @atom:ca @atom:c3 @atom:nh - @angle:ca-c3-oh @atom:ca @atom:c3 @atom:oh - @angle:ca-c3-os @atom:ca @atom:c3 @atom:os - @angle:ca-c3-p5 @atom:ca @atom:c3 @atom:p5 - @angle:ca-c3-s6 @atom:ca @atom:c3 @atom:s6 - @angle:ca-c3-ss @atom:ca @atom:c3 @atom:ss - @angle:ca-c3-sx @atom:ca @atom:c3 @atom:sx - @angle:c-c3-c1 @atom:c @atom:c3 @atom:c1 - @angle:c-c3-c2 @atom:c @atom:c3 @atom:c2 - @angle:c-c3-c3 @atom:c @atom:c3 @atom:c3 - @angle:c-c3-c @atom:c @atom:c3 @atom:c - @angle:c-c3-ca @atom:c @atom:c3 @atom:ca - @angle:c-c3-cc @atom:c @atom:c3 @atom:cc - @angle:cc-c3-cc @atom:cc @atom:c3 @atom:cc - @angle:cc-c3-cd @atom:cc @atom:c3 @atom:cd - @angle:cc-c3-cx @atom:cc @atom:c3 @atom:cx - @angle:c-c3-cd @atom:c @atom:c3 @atom:cd - @angle:c-c3-ce @atom:c @atom:c3 @atom:ce - @angle:cc-c3-f @atom:cc @atom:c3 @atom:f - @angle:cc-c3-h1 @atom:cc @atom:c3 @atom:h1 - @angle:cc-c3-hc @atom:cc @atom:c3 @atom:hc - @angle:cc-c3-hx @atom:cc @atom:c3 @atom:hx - @angle:c-c3-cl @atom:c @atom:c3 @atom:cl - @angle:cc-c3-n2 @atom:cc @atom:c3 @atom:n2 - @angle:cc-c3-n3 @atom:cc @atom:c3 @atom:n3 - @angle:cc-c3-n4 @atom:cc @atom:c3 @atom:n4 - @angle:cc-c3-n @atom:cc @atom:c3 @atom:n - @angle:cc-c3-na @atom:cc @atom:c3 @atom:na - @angle:cc-c3-nc @atom:cc @atom:c3 @atom:nc - @angle:cc-c3-nh @atom:cc @atom:c3 @atom:nh - @angle:cc-c3-oh @atom:cc @atom:c3 @atom:oh - @angle:cc-c3-os @atom:cc @atom:c3 @atom:os - @angle:cc-c3-p5 @atom:cc @atom:c3 @atom:p5 - @angle:cc-c3-sh @atom:cc @atom:c3 @atom:sh - @angle:cc-c3-ss @atom:cc @atom:c3 @atom:ss - @angle:c-c3-cx @atom:c @atom:c3 @atom:cx - @angle:cd-c3-cd @atom:cd @atom:c3 @atom:cd - @angle:cd-c3-f @atom:cd @atom:c3 @atom:f - @angle:cd-c3-h1 @atom:cd @atom:c3 @atom:h1 - @angle:cd-c3-hc @atom:cd @atom:c3 @atom:hc - @angle:cd-c3-n3 @atom:cd @atom:c3 @atom:n3 - @angle:cd-c3-n @atom:cd @atom:c3 @atom:n - @angle:cd-c3-nd @atom:cd @atom:c3 @atom:nd - @angle:cd-c3-nh @atom:cd @atom:c3 @atom:nh - @angle:cd-c3-oh @atom:cd @atom:c3 @atom:oh - @angle:cd-c3-os @atom:cd @atom:c3 @atom:os - @angle:cd-c3-sh @atom:cd @atom:c3 @atom:sh - @angle:cd-c3-ss @atom:cd @atom:c3 @atom:ss - @angle:ce-c3-ce @atom:ce @atom:c3 @atom:ce - @angle:ce-c3-cy @atom:ce @atom:c3 @atom:cy - @angle:ce-c3-h1 @atom:ce @atom:c3 @atom:h1 - @angle:ce-c3-hc @atom:ce @atom:c3 @atom:hc - @angle:ce-c3-n3 @atom:ce @atom:c3 @atom:n3 - @angle:ce-c3-n @atom:ce @atom:c3 @atom:n - @angle:ce-c3-oh @atom:ce @atom:c3 @atom:oh - @angle:ce-c3-os @atom:ce @atom:c3 @atom:os - @angle:ce-c3-ss @atom:ce @atom:c3 @atom:ss - @angle:c-c3-f @atom:c @atom:c3 @atom:f - @angle:cf-c3-cy @atom:cf @atom:c3 @atom:cy - @angle:cf-c3-h1 @atom:cf @atom:c3 @atom:h1 - @angle:cf-c3-hc @atom:cf @atom:c3 @atom:hc - @angle:cf-c3-n3 @atom:cf @atom:c3 @atom:n3 - @angle:c-c3-h1 @atom:c @atom:c3 @atom:h1 - @angle:c-c3-h2 @atom:c @atom:c3 @atom:h2 - @angle:c-c3-hc @atom:c @atom:c3 @atom:hc - @angle:c-c3-hx @atom:c @atom:c3 @atom:hx - @angle:cl-c3-cl @atom:cl @atom:c3 @atom:cl - @angle:cl-c3-f @atom:cl @atom:c3 @atom:f - @angle:cl-c3-h1 @atom:cl @atom:c3 @atom:h1 - @angle:cl-c3-h2 @atom:cl @atom:c3 @atom:h2 - @angle:cl-c3-hc @atom:cl @atom:c3 @atom:hc - @angle:cl-c3-os @atom:cl @atom:c3 @atom:os - @angle:cl-c3-ss @atom:cl @atom:c3 @atom:ss - @angle:c-c3-n2 @atom:c @atom:c3 @atom:n2 - @angle:c-c3-n3 @atom:c @atom:c3 @atom:n3 - @angle:c-c3-n4 @atom:c @atom:c3 @atom:n4 - @angle:c-c3-n @atom:c @atom:c3 @atom:n - @angle:c-c3-na @atom:c @atom:c3 @atom:na - @angle:c-c3-nh @atom:c @atom:c3 @atom:nh - @angle:c-c3-oh @atom:c @atom:c3 @atom:oh - @angle:c-c3-os @atom:c @atom:c3 @atom:os - @angle:c-c3-p5 @atom:c @atom:c3 @atom:p5 - @angle:c-c3-s6 @atom:c @atom:c3 @atom:s6 - @angle:c-c3-sh @atom:c @atom:c3 @atom:sh - @angle:c-c3-ss @atom:c @atom:c3 @atom:ss - @angle:cx-c3-cx @atom:cx @atom:c3 @atom:cx - @angle:cx-c3-h1 @atom:cx @atom:c3 @atom:h1 - @angle:cx-c3-hc @atom:cx @atom:c3 @atom:hc - @angle:cx-c3-hx @atom:cx @atom:c3 @atom:hx - @angle:cx-c3-n3 @atom:cx @atom:c3 @atom:n3 - @angle:cx-c3-n4 @atom:cx @atom:c3 @atom:n4 - @angle:cx-c3-n @atom:cx @atom:c3 @atom:n - @angle:cx-c3-oh @atom:cx @atom:c3 @atom:oh - @angle:cx-c3-os @atom:cx @atom:c3 @atom:os - @angle:cy-c3-h1 @atom:cy @atom:c3 @atom:h1 - @angle:cy-c3-hc @atom:cy @atom:c3 @atom:hc - @angle:cy-c3-n3 @atom:cy @atom:c3 @atom:n3 - @angle:cy-c3-oh @atom:cy @atom:c3 @atom:oh - @angle:cy-c3-os @atom:cy @atom:c3 @atom:os - @angle:f-c3-f @atom:f @atom:c3 @atom:f - @angle:f-c3-h1 @atom:f @atom:c3 @atom:h1 - @angle:f-c3-h2 @atom:f @atom:c3 @atom:h2 - @angle:f-c3-h3 @atom:f @atom:c3 @atom:h3 - @angle:f-c3-hc @atom:f @atom:c3 @atom:hc - @angle:f-c3-n2 @atom:f @atom:c3 @atom:n2 - @angle:f-c3-os @atom:f @atom:c3 @atom:os - @angle:f-c3-p5 @atom:f @atom:c3 @atom:p5 - @angle:f-c3-s6 @atom:f @atom:c3 @atom:s6 - @angle:f-c3-ss @atom:f @atom:c3 @atom:ss - @angle:h1-c3-h1 @atom:h1 @atom:c3 @atom:h1 - @angle:h1-c3-n1 @atom:h1 @atom:c3 @atom:n1 - @angle:h1-c3-n2 @atom:h1 @atom:c3 @atom:n2 - @angle:h1-c3-n3 @atom:h1 @atom:c3 @atom:n3 - @angle:h1-c3-n @atom:h1 @atom:c3 @atom:n - @angle:h1-c3-na @atom:h1 @atom:c3 @atom:na - @angle:h1-c3-nc @atom:h1 @atom:c3 @atom:nc - @angle:h1-c3-nd @atom:h1 @atom:c3 @atom:nd - @angle:h1-c3-nh @atom:h1 @atom:c3 @atom:nh - @angle:h1-c3-no @atom:h1 @atom:c3 @atom:no - @angle:h1-c3-o @atom:h1 @atom:c3 @atom:o - @angle:h1-c3-oh @atom:h1 @atom:c3 @atom:oh - @angle:h1-c3-os @atom:h1 @atom:c3 @atom:os - @angle:h1-c3-p5 @atom:h1 @atom:c3 @atom:p5 - @angle:h1-c3-s4 @atom:h1 @atom:c3 @atom:s4 - @angle:h1-c3-s @atom:h1 @atom:c3 @atom:s - @angle:h1-c3-s6 @atom:h1 @atom:c3 @atom:s6 - @angle:h1-c3-sh @atom:h1 @atom:c3 @atom:sh - @angle:h1-c3-ss @atom:h1 @atom:c3 @atom:ss - @angle:h1-c3-sx @atom:h1 @atom:c3 @atom:sx - @angle:h1-c3-sy @atom:h1 @atom:c3 @atom:sy - @angle:h2-c3-h2 @atom:h2 @atom:c3 @atom:h2 - @angle:h2-c3-i @atom:h2 @atom:c3 @atom:i - @angle:h2-c3-n2 @atom:h2 @atom:c3 @atom:n2 - @angle:h2-c3-n3 @atom:h2 @atom:c3 @atom:n3 - @angle:h2-c3-n @atom:h2 @atom:c3 @atom:n - @angle:h2-c3-na @atom:h2 @atom:c3 @atom:na - @angle:h2-c3-nc @atom:h2 @atom:c3 @atom:nc - @angle:h2-c3-nd @atom:h2 @atom:c3 @atom:nd - @angle:h2-c3-nh @atom:h2 @atom:c3 @atom:nh - @angle:h2-c3-no @atom:h2 @atom:c3 @atom:no - @angle:h2-c3-o @atom:h2 @atom:c3 @atom:o - @angle:h2-c3-oh @atom:h2 @atom:c3 @atom:oh - @angle:h2-c3-os @atom:h2 @atom:c3 @atom:os - @angle:h2-c3-s4 @atom:h2 @atom:c3 @atom:s4 - @angle:h2-c3-s @atom:h2 @atom:c3 @atom:s - @angle:h2-c3-s6 @atom:h2 @atom:c3 @atom:s6 - @angle:h2-c3-sh @atom:h2 @atom:c3 @atom:sh - @angle:h2-c3-ss @atom:h2 @atom:c3 @atom:ss - @angle:h3-c3-n3 @atom:h3 @atom:c3 @atom:n3 - @angle:h3-c3-nc @atom:h3 @atom:c3 @atom:nc - @angle:h3-c3-nd @atom:h3 @atom:c3 @atom:nd - @angle:h3-c3-nh @atom:h3 @atom:c3 @atom:nh - @angle:h3-c3-os @atom:h3 @atom:c3 @atom:os - @angle:h3-c3-ss @atom:h3 @atom:c3 @atom:ss - @angle:hc-c3-hc @atom:hc @atom:c3 @atom:hc - @angle:hc-c3-i @atom:hc @atom:c3 @atom:i - @angle:hc-c3-n2 @atom:hc @atom:c3 @atom:n2 - @angle:hc-c3-n3 @atom:hc @atom:c3 @atom:n3 - @angle:hc-c3-n4 @atom:hc @atom:c3 @atom:n4 - @angle:hc-c3-n @atom:hc @atom:c3 @atom:n - @angle:hc-c3-na @atom:hc @atom:c3 @atom:na - @angle:hc-c3-nh @atom:hc @atom:c3 @atom:nh - @angle:hc-c3-no @atom:hc @atom:c3 @atom:no - @angle:hc-c3-oh @atom:hc @atom:c3 @atom:oh - @angle:hc-c3-os @atom:hc @atom:c3 @atom:os - @angle:hc-c3-p2 @atom:hc @atom:c3 @atom:p2 - @angle:hc-c3-p3 @atom:hc @atom:c3 @atom:p3 - @angle:hc-c3-p4 @atom:hc @atom:c3 @atom:p4 - @angle:hc-c3-p5 @atom:hc @atom:c3 @atom:p5 - @angle:hc-c3-px @atom:hc @atom:c3 @atom:px - @angle:hc-c3-py @atom:hc @atom:c3 @atom:py - @angle:hc-c3-s4 @atom:hc @atom:c3 @atom:s4 - @angle:hc-c3-s6 @atom:hc @atom:c3 @atom:s6 - @angle:hc-c3-sh @atom:hc @atom:c3 @atom:sh - @angle:hc-c3-ss @atom:hc @atom:c3 @atom:ss - @angle:hx-c3-hx @atom:hx @atom:c3 @atom:hx - @angle:hx-c3-n4 @atom:hx @atom:c3 @atom:n4 - @angle:i-c3-i @atom:i @atom:c3 @atom:i - @angle:n1-c3-n1 @atom:n1 @atom:c3 @atom:n1 - @angle:n2-c3-n2 @atom:n2 @atom:c3 @atom:n2 - @angle:n2-c3-nh @atom:n2 @atom:c3 @atom:nh - @angle:n2-c3-oh @atom:n2 @atom:c3 @atom:oh - @angle:n2-c3-os @atom:n2 @atom:c3 @atom:os - @angle:n3-c3-n3 @atom:n3 @atom:c3 @atom:n3 - @angle:n3-c3-nc @atom:n3 @atom:c3 @atom:nc - @angle:n3-c3-nd @atom:n3 @atom:c3 @atom:nd - @angle:n3-c3-nh @atom:n3 @atom:c3 @atom:nh - @angle:n3-c3-oh @atom:n3 @atom:c3 @atom:oh - @angle:n3-c3-os @atom:n3 @atom:c3 @atom:os - @angle:n3-c3-p5 @atom:n3 @atom:c3 @atom:p5 - @angle:n3-c3-ss @atom:n3 @atom:c3 @atom:ss - @angle:n4-c3-n4 @atom:n4 @atom:c3 @atom:n4 - @angle:na-c3-na @atom:na @atom:c3 @atom:na - @angle:na-c3-os @atom:na @atom:c3 @atom:os - @angle:nc-c3-nc @atom:nc @atom:c3 @atom:nc - @angle:nc-c3-nh @atom:nc @atom:c3 @atom:nh - @angle:nc-c3-os @atom:nc @atom:c3 @atom:os - @angle:nd-c3-nd @atom:nd @atom:c3 @atom:nd - @angle:nd-c3-nh @atom:nd @atom:c3 @atom:nh - @angle:nd-c3-os @atom:nd @atom:c3 @atom:os - @angle:nh-c3-nh @atom:nh @atom:c3 @atom:nh - @angle:nh-c3-oh @atom:nh @atom:c3 @atom:oh - @angle:nh-c3-os @atom:nh @atom:c3 @atom:os - @angle:nh-c3-p5 @atom:nh @atom:c3 @atom:p5 - @angle:nh-c3-ss @atom:nh @atom:c3 @atom:ss - @angle:n-c3-n2 @atom:n @atom:c3 @atom:n2 - @angle:n-c3-n3 @atom:n @atom:c3 @atom:n3 - @angle:n-c3-n @atom:n @atom:c3 @atom:n - @angle:n-c3-nh @atom:n @atom:c3 @atom:nh - @angle:n-c3-oh @atom:n @atom:c3 @atom:oh - @angle:no-c3-no @atom:no @atom:c3 @atom:no - @angle:n-c3-os @atom:n @atom:c3 @atom:os - @angle:n-c3-p5 @atom:n @atom:c3 @atom:p5 - @angle:oh-c3-oh @atom:oh @atom:c3 @atom:oh - @angle:oh-c3-os @atom:oh @atom:c3 @atom:os - @angle:oh-c3-p5 @atom:oh @atom:c3 @atom:p5 - @angle:oh-c3-sh @atom:oh @atom:c3 @atom:sh - @angle:o-c3-o @atom:o @atom:c3 @atom:o - @angle:os-c3-os @atom:os @atom:c3 @atom:os - @angle:os-c3-p5 @atom:os @atom:c3 @atom:p5 - @angle:os-c3-ss @atom:os @atom:c3 @atom:ss - @angle:p2-c3-p2 @atom:p2 @atom:c3 @atom:p2 - @angle:p3-c3-p3 @atom:p3 @atom:c3 @atom:p3 - @angle:p5-c3-p5 @atom:p5 @atom:c3 @atom:p5 - @angle:p5-c3-ss @atom:p5 @atom:c3 @atom:ss - @angle:s4-c3-s4 @atom:s4 @atom:c3 @atom:s4 - @angle:s4-c3-s6 @atom:s4 @atom:c3 @atom:s6 - @angle:s6-c3-s6 @atom:s6 @atom:c3 @atom:s6 - @angle:sh-c3-sh @atom:sh @atom:c3 @atom:sh - @angle:sh-c3-ss @atom:sh @atom:c3 @atom:ss - @angle:s-c3-s @atom:s @atom:c3 @atom:s - @angle:ss-c3-ss @atom:ss @atom:c3 @atom:ss - @angle:br-ca-br @atom:br @atom:ca @atom:br - @angle:br-ca-ca @atom:br @atom:ca @atom:ca - @angle:c1-ca-c1 @atom:c1 @atom:ca @atom:c1 - @angle:c1-ca-ca @atom:c1 @atom:ca @atom:ca - @angle:c2-ca-c2 @atom:c2 @atom:ca @atom:c2 - @angle:c2-ca-ca @atom:c2 @atom:ca @atom:ca - @angle:c3-ca-c2 @atom:c3 @atom:ca @atom:c2 - @angle:c3-ca-c3 @atom:c3 @atom:ca @atom:c3 - @angle:c3-ca-ca @atom:c3 @atom:ca @atom:ca - @angle:c3-ca-cp @atom:c3 @atom:ca @atom:cp - @angle:c3-ca-cq @atom:c3 @atom:ca @atom:cq - @angle:c3-ca-na @atom:c3 @atom:ca @atom:na - @angle:c3-ca-nb @atom:c3 @atom:ca @atom:nb - @angle:ca-ca-ca @atom:ca @atom:ca @atom:ca - @angle:ca-ca-cc @atom:ca @atom:ca @atom:cc - @angle:ca-ca-cd @atom:ca @atom:ca @atom:cd - @angle:ca-ca-ce @atom:ca @atom:ca @atom:ce - @angle:ca-ca-cf @atom:ca @atom:ca @atom:cf - @angle:ca-ca-cg @atom:ca @atom:ca @atom:cg - @angle:ca-ca-ch @atom:ca @atom:ca @atom:ch - @angle:ca-ca-cl @atom:ca @atom:ca @atom:cl - @angle:ca-ca-cp @atom:ca @atom:ca @atom:cp - @angle:ca-ca-cq @atom:ca @atom:ca @atom:cq - @angle:ca-ca-cx @atom:ca @atom:ca @atom:cx - @angle:ca-ca-cy @atom:ca @atom:ca @atom:cy - @angle:ca-ca-f @atom:ca @atom:ca @atom:f - @angle:ca-ca-h4 @atom:ca @atom:ca @atom:h4 - @angle:ca-ca-ha @atom:ca @atom:ca @atom:ha - @angle:ca-ca-i @atom:ca @atom:ca @atom:i - @angle:ca-ca-n1 @atom:ca @atom:ca @atom:n1 - @angle:ca-ca-n2 @atom:ca @atom:ca @atom:n2 - @angle:ca-ca-n4 @atom:ca @atom:ca @atom:n4 - @angle:ca-ca-n @atom:ca @atom:ca @atom:n - @angle:ca-ca-na @atom:ca @atom:ca @atom:na - @angle:ca-ca-nb @atom:ca @atom:ca @atom:nb - @angle:ca-ca-nc @atom:ca @atom:ca @atom:nc - @angle:ca-ca-nd @atom:ca @atom:ca @atom:nd - @angle:ca-ca-ne @atom:ca @atom:ca @atom:ne - @angle:ca-ca-nf @atom:ca @atom:ca @atom:nf - @angle:ca-ca-nh @atom:ca @atom:ca @atom:nh - @angle:ca-ca-no @atom:ca @atom:ca @atom:no - @angle:ca-ca-o @atom:ca @atom:ca @atom:o - @angle:ca-ca-oh @atom:ca @atom:ca @atom:oh - @angle:ca-ca-os @atom:ca @atom:ca @atom:os - @angle:ca-ca-p2 @atom:ca @atom:ca @atom:p2 - @angle:ca-ca-p3 @atom:ca @atom:ca @atom:p3 - @angle:ca-ca-p4 @atom:ca @atom:ca @atom:p4 - @angle:ca-ca-p5 @atom:ca @atom:ca @atom:p5 - @angle:ca-ca-pe @atom:ca @atom:ca @atom:pe - @angle:ca-ca-pf @atom:ca @atom:ca @atom:pf - @angle:ca-ca-px @atom:ca @atom:ca @atom:px - @angle:ca-ca-py @atom:ca @atom:ca @atom:py - @angle:ca-ca-s4 @atom:ca @atom:ca @atom:s4 - @angle:ca-ca-s6 @atom:ca @atom:ca @atom:s6 - @angle:ca-ca-s @atom:ca @atom:ca @atom:s - @angle:ca-ca-sh @atom:ca @atom:ca @atom:sh - @angle:ca-ca-ss @atom:ca @atom:ca @atom:ss - @angle:ca-ca-sx @atom:ca @atom:ca @atom:sx - @angle:ca-ca-sy @atom:ca @atom:ca @atom:sy - @angle:c-ca-c3 @atom:c @atom:ca @atom:c3 - @angle:c-ca-c @atom:c @atom:ca @atom:c - @angle:c-ca-ca @atom:c @atom:ca @atom:ca - @angle:cc-ca-cp @atom:cc @atom:ca @atom:cp - @angle:cc-ca-nb @atom:cc @atom:ca @atom:nb - @angle:cd-ca-nb @atom:cd @atom:ca @atom:nb - @angle:ce-ca-na @atom:ce @atom:ca @atom:na - @angle:ce-ca-nb @atom:ce @atom:ca @atom:nb - @angle:cf-ca-nb @atom:cf @atom:ca @atom:nb - @angle:cg-ca-cp @atom:cg @atom:ca @atom:cp - @angle:c-ca-ha @atom:c @atom:ca @atom:ha - @angle:cl-ca-cl @atom:cl @atom:ca @atom:cl - @angle:cl-ca-cp @atom:cl @atom:ca @atom:cp - @angle:cl-ca-nb @atom:cl @atom:ca @atom:nb - @angle:c-ca-nb @atom:c @atom:ca @atom:nb - @angle:c-ca-nc @atom:c @atom:ca @atom:nc - @angle:c-ca-nd @atom:c @atom:ca @atom:nd - @angle:cp-ca-f @atom:cp @atom:ca @atom:f - @angle:cp-ca-h4 @atom:cp @atom:ca @atom:h4 - @angle:cp-ca-ha @atom:cp @atom:ca @atom:ha - @angle:cp-ca-na @atom:cp @atom:ca @atom:na - @angle:cp-ca-nb @atom:cp @atom:ca @atom:nb - @angle:cp-ca-nh @atom:cp @atom:ca @atom:nh - @angle:cp-ca-oh @atom:cp @atom:ca @atom:oh - @angle:cp-ca-ss @atom:cp @atom:ca @atom:ss - @angle:cp-ca-sy @atom:cp @atom:ca @atom:sy - @angle:cq-ca-ha @atom:cq @atom:ca @atom:ha - @angle:cq-ca-sy @atom:cq @atom:ca @atom:sy - @angle:f-ca-f @atom:f @atom:ca @atom:f - @angle:f-ca-nb @atom:f @atom:ca @atom:nb - @angle:h4-ca-n @atom:h4 @atom:ca @atom:n - @angle:h4-ca-na @atom:h4 @atom:ca @atom:na - @angle:h4-ca-nb @atom:h4 @atom:ca @atom:nb - @angle:h4-ca-nc @atom:h4 @atom:ca @atom:nc - @angle:h4-ca-nd @atom:h4 @atom:ca @atom:nd - @angle:h4-ca-os @atom:h4 @atom:ca @atom:os - @angle:h4-ca-ss @atom:h4 @atom:ca @atom:ss - @angle:h5-ca-nb @atom:h5 @atom:ca @atom:nb - @angle:h5-ca-nc @atom:h5 @atom:ca @atom:nc - @angle:h5-ca-nd @atom:h5 @atom:ca @atom:nd - @angle:ha-ca-n2 @atom:ha @atom:ca @atom:n2 - @angle:ha-ca-p2 @atom:ha @atom:ca @atom:p2 - @angle:i-ca-i @atom:i @atom:ca @atom:i - @angle:n1-ca-n1 @atom:n1 @atom:ca @atom:n1 - @angle:n2-ca-n2 @atom:n2 @atom:ca @atom:n2 - @angle:n2-ca-na @atom:n2 @atom:ca @atom:na - @angle:n4-ca-n4 @atom:n4 @atom:ca @atom:n4 - @angle:na-ca-na @atom:na @atom:ca @atom:na - @angle:na-ca-nb @atom:na @atom:ca @atom:nb - @angle:na-ca-nh @atom:na @atom:ca @atom:nh - @angle:nb-ca-nb @atom:nb @atom:ca @atom:nb - @angle:nb-ca-nc @atom:nb @atom:ca @atom:nc - @angle:nb-ca-nd @atom:nb @atom:ca @atom:nd - @angle:nb-ca-nh @atom:nb @atom:ca @atom:nh - @angle:nb-ca-oh @atom:nb @atom:ca @atom:oh - @angle:nb-ca-os @atom:nb @atom:ca @atom:os - @angle:nb-ca-sh @atom:nb @atom:ca @atom:sh - @angle:nb-ca-ss @atom:nb @atom:ca @atom:ss - @angle:nc-ca-nc @atom:nc @atom:ca @atom:nc - @angle:nc-ca-nh @atom:nc @atom:ca @atom:nh - @angle:nd-ca-nd @atom:nd @atom:ca @atom:nd - @angle:nd-ca-nh @atom:nd @atom:ca @atom:nh - @angle:nh-ca-nh @atom:nh @atom:ca @atom:nh - @angle:n-ca-nc @atom:n @atom:ca @atom:nc - @angle:n-ca-nd @atom:n @atom:ca @atom:nd - @angle:n-ca-nh @atom:n @atom:ca @atom:nh - @angle:no-ca-no @atom:no @atom:ca @atom:no - @angle:oh-ca-oh @atom:oh @atom:ca @atom:oh - @angle:o-ca-o @atom:o @atom:ca @atom:o - @angle:os-ca-os @atom:os @atom:ca @atom:os - @angle:p2-ca-p2 @atom:p2 @atom:ca @atom:p2 - @angle:p3-ca-p3 @atom:p3 @atom:ca @atom:p3 - @angle:p5-ca-p5 @atom:p5 @atom:ca @atom:p5 - @angle:s4-ca-s4 @atom:s4 @atom:ca @atom:s4 - @angle:s6-ca-s6 @atom:s6 @atom:ca @atom:s6 - @angle:sh-ca-sh @atom:sh @atom:ca @atom:sh - @angle:s-ca-s @atom:s @atom:ca @atom:s - @angle:ss-ca-ss @atom:ss @atom:ca @atom:ss - @angle:br-c-br @atom:br @atom:c @atom:br - @angle:br-c-c3 @atom:br @atom:c @atom:c3 - @angle:br-c-o @atom:br @atom:c @atom:o - @angle:c1-c-c1 @atom:c1 @atom:c @atom:c1 - @angle:c1-c-o @atom:c1 @atom:c @atom:o - @angle:c2-c-c2 @atom:c2 @atom:c @atom:c2 - @angle:c2-c-ha @atom:c2 @atom:c @atom:ha - @angle:c2-c-o @atom:c2 @atom:c @atom:o - @angle:c2-c-s @atom:c2 @atom:c @atom:s - @angle:c3-c-c3 @atom:c3 @atom:c @atom:c3 - @angle:c3-c-ca @atom:c3 @atom:c @atom:ca - @angle:c3-c-cc @atom:c3 @atom:c @atom:cc - @angle:c3-c-cd @atom:c3 @atom:c @atom:cd - @angle:c3-c-ce @atom:c3 @atom:c @atom:ce - @angle:c3-c-cf @atom:c3 @atom:c @atom:cf - @angle:c3-c-cg @atom:c3 @atom:c @atom:cg - @angle:c3-c-ch @atom:c3 @atom:c @atom:ch - @angle:c3-c-cl @atom:c3 @atom:c @atom:cl - @angle:c3-c-f @atom:c3 @atom:c @atom:f - @angle:c3-c-h4 @atom:c3 @atom:c @atom:h4 - @angle:c3-c-ha @atom:c3 @atom:c @atom:ha - @angle:c3-c-i @atom:c3 @atom:c @atom:i - @angle:c3-c-n2 @atom:c3 @atom:c @atom:n2 - @angle:c3-c-n4 @atom:c3 @atom:c @atom:n4 - @angle:c3-c-n @atom:c3 @atom:c @atom:n - @angle:c3-c-ne @atom:c3 @atom:c @atom:ne - @angle:c3-c-nf @atom:c3 @atom:c @atom:nf - @angle:c3-c-o @atom:c3 @atom:c @atom:o - @angle:c3-c-oh @atom:c3 @atom:c @atom:oh - @angle:c3-c-os @atom:c3 @atom:c @atom:os - @angle:c3-c-p3 @atom:c3 @atom:c @atom:p3 - @angle:c3-c-p5 @atom:c3 @atom:c @atom:p5 - @angle:c3-c-pe @atom:c3 @atom:c @atom:pe - @angle:c3-c-pf @atom:c3 @atom:c @atom:pf - @angle:c3-c-px @atom:c3 @atom:c @atom:px - @angle:c3-c-py @atom:c3 @atom:c @atom:py - @angle:c3-c-s4 @atom:c3 @atom:c @atom:s4 - @angle:c3-c-s6 @atom:c3 @atom:c @atom:s6 - @angle:c3-c-s @atom:c3 @atom:c @atom:s - @angle:c3-c-sh @atom:c3 @atom:c @atom:sh - @angle:c3-c-ss @atom:c3 @atom:c @atom:ss - @angle:c3-c-sx @atom:c3 @atom:c @atom:sx - @angle:c3-c-sy @atom:c3 @atom:c @atom:sy - @angle:ca-c-ca @atom:ca @atom:c @atom:ca - @angle:ca-c-cc @atom:ca @atom:c @atom:cc - @angle:ca-c-cd @atom:ca @atom:c @atom:cd - @angle:ca-c-ce @atom:ca @atom:c @atom:ce - @angle:ca-c-cf @atom:ca @atom:c @atom:cf - @angle:ca-c-h4 @atom:ca @atom:c @atom:h4 - @angle:ca-c-ha @atom:ca @atom:c @atom:ha - @angle:ca-c-n @atom:ca @atom:c @atom:n - @angle:ca-c-ne @atom:ca @atom:c @atom:ne - @angle:ca-c-o @atom:ca @atom:c @atom:o - @angle:ca-c-oh @atom:ca @atom:c @atom:oh - @angle:ca-c-os @atom:ca @atom:c @atom:os - @angle:ca-c-s @atom:ca @atom:c @atom:s - @angle:ca-c-sh @atom:ca @atom:c @atom:sh - @angle:ca-c-ss @atom:ca @atom:c @atom:ss - @angle:br-cc-c @atom:br @atom:cc @atom:c - @angle:br-cc-cc @atom:br @atom:cc @atom:cc - @angle:br-cc-cd @atom:br @atom:cc @atom:cd - @angle:br-cc-na @atom:br @atom:cc @atom:na - @angle:c2-cc-c3 @atom:c2 @atom:cc @atom:c3 - @angle:c2-cc-ca @atom:c2 @atom:cc @atom:ca - @angle:c2-cc-cc @atom:c2 @atom:cc @atom:cc - @angle:c2-cc-cd @atom:c2 @atom:cc @atom:cd - @angle:c2-cc-ha @atom:c2 @atom:cc @atom:ha - @angle:c2-cc-n @atom:c2 @atom:cc @atom:n - @angle:c2-cc-os @atom:c2 @atom:cc @atom:os - @angle:c-c-c3 @atom:c @atom:c @atom:c3 - @angle:c3-cc-ca @atom:c3 @atom:cc @atom:ca - @angle:c3-cc-cc @atom:c3 @atom:cc @atom:cc - @angle:c3-cc-cd @atom:c3 @atom:cc @atom:cd - @angle:c3-cc-cf @atom:c3 @atom:cc @atom:cf - @angle:c3-cc-ha @atom:c3 @atom:cc @atom:ha - @angle:c3-cc-n2 @atom:c3 @atom:cc @atom:n2 - @angle:c3-cc-n @atom:c3 @atom:cc @atom:n - @angle:c3-cc-na @atom:c3 @atom:cc @atom:na - @angle:c3-cc-nc @atom:c3 @atom:cc @atom:nc - @angle:c3-cc-nd @atom:c3 @atom:cc @atom:nd - @angle:c3-cc-os @atom:c3 @atom:cc @atom:os - @angle:c3-cc-ss @atom:c3 @atom:cc @atom:ss - @angle:c-c-c @atom:c @atom:c @atom:c - @angle:c-c-ca @atom:c @atom:c @atom:ca - @angle:ca-cc-cc @atom:ca @atom:cc @atom:cc - @angle:ca-cc-cd @atom:ca @atom:cc @atom:cd - @angle:ca-cc-ce @atom:ca @atom:cc @atom:ce - @angle:ca-cc-h4 @atom:ca @atom:cc @atom:h4 - @angle:ca-cc-ha @atom:ca @atom:cc @atom:ha - @angle:ca-cc-n @atom:ca @atom:cc @atom:n - @angle:ca-cc-nc @atom:ca @atom:cc @atom:nc - @angle:ca-cc-nd @atom:ca @atom:cc @atom:nd - @angle:ca-cc-nh @atom:ca @atom:cc @atom:nh - @angle:ca-cc-oh @atom:ca @atom:cc @atom:oh - @angle:ca-cc-os @atom:ca @atom:cc @atom:os - @angle:ca-cc-ss @atom:ca @atom:cc @atom:ss - @angle:c-cc-c2 @atom:c @atom:cc @atom:c2 - @angle:c-cc-c3 @atom:c @atom:cc @atom:c3 - @angle:c-cc-c @atom:c @atom:cc @atom:c - @angle:c-c-cc @atom:c @atom:c @atom:cc - @angle:c-cc-ca @atom:c @atom:cc @atom:ca - @angle:c-cc-cc @atom:c @atom:cc @atom:cc - @angle:cc-c-cc @atom:cc @atom:c @atom:cc - @angle:cc-cc-cc @atom:cc @atom:cc @atom:cc - @angle:cc-cc-cd @atom:cc @atom:cc @atom:cd - @angle:cc-cc-ce @atom:cc @atom:cc @atom:ce - @angle:cc-cc-cf @atom:cc @atom:cc @atom:cf - @angle:cc-cc-cg @atom:cc @atom:cc @atom:cg - @angle:c-cc-cd @atom:c @atom:cc @atom:cd - @angle:cc-c-cd @atom:cc @atom:c @atom:cd - @angle:c-cc-ce @atom:c @atom:cc @atom:ce - @angle:cc-c-ce @atom:cc @atom:c @atom:ce - @angle:cc-cc-f @atom:cc @atom:cc @atom:f - @angle:c-cc-cg @atom:c @atom:cc @atom:cg - @angle:cc-cc-h4 @atom:cc @atom:cc @atom:h4 - @angle:cc-cc-ha @atom:cc @atom:cc @atom:ha - @angle:c-cc-cl @atom:c @atom:cc @atom:cl - @angle:cc-cc-n2 @atom:cc @atom:cc @atom:n2 - @angle:cc-cc-n @atom:cc @atom:cc @atom:n - @angle:cc-cc-na @atom:cc @atom:cc @atom:na - @angle:cc-cc-nc @atom:cc @atom:cc @atom:nc - @angle:cc-cc-nd @atom:cc @atom:cc @atom:nd - @angle:cc-cc-nh @atom:cc @atom:cc @atom:nh - @angle:cc-cc-oh @atom:cc @atom:cc @atom:oh - @angle:cc-cc-os @atom:cc @atom:cc @atom:os - @angle:cc-cc-pd @atom:cc @atom:cc @atom:pd - @angle:cc-cc-ss @atom:cc @atom:cc @atom:ss - @angle:cc-cc-sy @atom:cc @atom:cc @atom:sy - @angle:c-c-cd @atom:c @atom:c @atom:cd - @angle:cd-cc-cd @atom:cd @atom:cc @atom:cd - @angle:cd-cc-ce @atom:cd @atom:cc @atom:ce - @angle:cd-cc-cl @atom:cd @atom:cc @atom:cl - @angle:cd-cc-f @atom:cd @atom:cc @atom:f - @angle:cd-cc-h4 @atom:cd @atom:cc @atom:h4 - @angle:cd-cc-ha @atom:cd @atom:cc @atom:ha - @angle:cd-cc-n @atom:cd @atom:cc @atom:n - @angle:cd-cc-na @atom:cd @atom:cc @atom:na - @angle:cd-cc-nc @atom:cd @atom:cc @atom:nc - @angle:cd-cc-nh @atom:cd @atom:cc @atom:nh - @angle:cd-cc-no @atom:cd @atom:cc @atom:no - @angle:cd-cc-oh @atom:cd @atom:cc @atom:oh - @angle:cd-cc-os @atom:cd @atom:cc @atom:os - @angle:cd-cc-ss @atom:cd @atom:cc @atom:ss - @angle:cd-cc-sy @atom:cd @atom:cc @atom:sy - @angle:ce-cc-na @atom:ce @atom:cc @atom:na - @angle:ce-cc-nc @atom:ce @atom:cc @atom:nc - @angle:ce-cc-nd @atom:ce @atom:cc @atom:nd - @angle:ce-cc-os @atom:ce @atom:cc @atom:os - @angle:ce-cc-ss @atom:ce @atom:cc @atom:ss - @angle:c-cc-f @atom:c @atom:cc @atom:f - @angle:cg-cc-na @atom:cg @atom:cc @atom:na - @angle:cg-cc-ss @atom:cg @atom:cc @atom:ss - @angle:cc-c-h4 @atom:cc @atom:c @atom:h4 - @angle:c-cc-ha @atom:c @atom:cc @atom:ha - @angle:cl-cc-na @atom:cl @atom:cc @atom:na - @angle:cl-cc-nd @atom:cl @atom:cc @atom:nd - @angle:cl-cc-ss @atom:cl @atom:cc @atom:ss - @angle:c-cc-n2 @atom:c @atom:cc @atom:n2 - @angle:c-cc-n @atom:c @atom:cc @atom:n - @angle:cc-c-n @atom:cc @atom:c @atom:n - @angle:c-cc-nc @atom:c @atom:cc @atom:nc - @angle:cc-c-nd @atom:cc @atom:c @atom:nd - @angle:c-cc-nd @atom:c @atom:cc @atom:nd - @angle:c-cc-ne @atom:c @atom:cc @atom:ne - @angle:cc-c-o @atom:cc @atom:c @atom:o - @angle:c-cc-oh @atom:c @atom:cc @atom:oh - @angle:cc-c-oh @atom:cc @atom:c @atom:oh - @angle:c-cc-os @atom:c @atom:cc @atom:os - @angle:cc-c-os @atom:cc @atom:c @atom:os - @angle:cc-c-s @atom:cc @atom:c @atom:s - @angle:cc-c-ss @atom:cc @atom:c @atom:ss - @angle:cx-cc-nd @atom:cx @atom:cc @atom:nd - @angle:cx-cc-os @atom:cx @atom:cc @atom:os - @angle:cd-c-cd @atom:cd @atom:c @atom:cd - @angle:cd-c-cx @atom:cd @atom:c @atom:cx - @angle:cd-c-n @atom:cd @atom:c @atom:n - @angle:cd-c-nc @atom:cd @atom:c @atom:nc - @angle:cd-c-nd @atom:cd @atom:c @atom:nd - @angle:cd-c-o @atom:cd @atom:c @atom:o - @angle:cd-c-oh @atom:cd @atom:c @atom:oh - @angle:cd-c-os @atom:cd @atom:c @atom:os - @angle:ce-c-ce @atom:ce @atom:c @atom:ce - @angle:ce-c-cf @atom:ce @atom:c @atom:cf - @angle:ce-c-cx @atom:ce @atom:c @atom:cx - @angle:ce-c-h4 @atom:ce @atom:c @atom:h4 - @angle:ce-c-ha @atom:ce @atom:c @atom:ha - @angle:ce-c-n @atom:ce @atom:c @atom:n - @angle:ce-c-o @atom:ce @atom:c @atom:o - @angle:ce-c-oh @atom:ce @atom:c @atom:oh - @angle:ce-c-os @atom:ce @atom:c @atom:os - @angle:ce-c-s @atom:ce @atom:c @atom:s - @angle:ce-c-ss @atom:ce @atom:c @atom:ss - @angle:cf-c-cf @atom:cf @atom:c @atom:cf - @angle:cf-c-ha @atom:cf @atom:c @atom:ha - @angle:cf-c-n @atom:cf @atom:c @atom:n - @angle:cf-c-o @atom:cf @atom:c @atom:o - @angle:cf-c-oh @atom:cf @atom:c @atom:oh - @angle:cf-c-os @atom:cf @atom:c @atom:os - @angle:cf-c-s @atom:cf @atom:c @atom:s - @angle:cg-c-cg @atom:cg @atom:c @atom:cg - @angle:cg-c-ha @atom:cg @atom:c @atom:ha - @angle:cg-c-o @atom:cg @atom:c @atom:o - @angle:c-c-h4 @atom:c @atom:c @atom:h4 - @angle:h4-cc-n @atom:h4 @atom:cc @atom:n - @angle:h4-cc-na @atom:h4 @atom:cc @atom:na - @angle:h4-cc-nc @atom:h4 @atom:cc @atom:nc - @angle:h4-cc-nd @atom:h4 @atom:cc @atom:nd - @angle:h4-cc-os @atom:h4 @atom:cc @atom:os - @angle:h4-cc-ss @atom:h4 @atom:cc @atom:ss - @angle:h5-cc-n @atom:h5 @atom:cc @atom:n - @angle:h5-cc-na @atom:h5 @atom:cc @atom:na - @angle:h5-cc-nc @atom:h5 @atom:cc @atom:nc - @angle:h5-cc-nd @atom:h5 @atom:cc @atom:nd - @angle:h5-cc-os @atom:h5 @atom:cc @atom:os - @angle:h5-cc-ss @atom:h5 @atom:cc @atom:ss - @angle:c-c-ha @atom:c @atom:c @atom:ha - @angle:ha-cc-na @atom:ha @atom:cc @atom:na - @angle:ha-cc-nc @atom:ha @atom:cc @atom:nc - @angle:ha-cc-nd @atom:ha @atom:cc @atom:nd - @angle:ha-cc-os @atom:ha @atom:cc @atom:os - @angle:ha-cc-pd @atom:ha @atom:cc @atom:pd - @angle:ha-cc-ss @atom:ha @atom:cc @atom:ss - @angle:ch-c-ch @atom:ch @atom:c @atom:ch - @angle:ch-c-ha @atom:ch @atom:c @atom:ha - @angle:ch-c-o @atom:ch @atom:c @atom:o - @angle:cl-c-cl @atom:cl @atom:c @atom:cl - @angle:cl-c-f @atom:cl @atom:c @atom:f - @angle:cl-c-ha @atom:cl @atom:c @atom:ha - @angle:cl-c-o @atom:cl @atom:c @atom:o - @angle:cl-c-s @atom:cl @atom:c @atom:s - @angle:c-c-n @atom:c @atom:c @atom:n - @angle:na-cc-nc @atom:na @atom:cc @atom:nc - @angle:na-cc-nd @atom:na @atom:cc @atom:nd - @angle:na-cc-no @atom:na @atom:cc @atom:no - @angle:na-cc-oh @atom:na @atom:cc @atom:oh - @angle:na-cc-sx @atom:na @atom:cc @atom:sx - @angle:na-cc-sy @atom:na @atom:cc @atom:sy - @angle:nc-cc-nd @atom:nc @atom:cc @atom:nd - @angle:nc-cc-nh @atom:nc @atom:cc @atom:nh - @angle:nc-cc-no @atom:nc @atom:cc @atom:no - @angle:nc-cc-ss @atom:nc @atom:cc @atom:ss - @angle:nd-cc-nd @atom:nd @atom:cc @atom:nd - @angle:nd-cc-ne @atom:nd @atom:cc @atom:ne - @angle:nd-cc-nh @atom:nd @atom:cc @atom:nh - @angle:nd-cc-no @atom:nd @atom:cc @atom:no - @angle:nd-cc-oh @atom:nd @atom:cc @atom:oh - @angle:nd-cc-os @atom:nd @atom:cc @atom:os - @angle:nd-cc-sh @atom:nd @atom:cc @atom:sh - @angle:nd-cc-ss @atom:nd @atom:cc @atom:ss - @angle:nd-cc-sx @atom:nd @atom:cc @atom:sx - @angle:nd-cc-sy @atom:nd @atom:cc @atom:sy - @angle:ne-cc-ss @atom:ne @atom:cc @atom:ss - @angle:nh-cc-nh @atom:nh @atom:cc @atom:nh - @angle:nh-cc-os @atom:nh @atom:cc @atom:os - @angle:nh-cc-ss @atom:nh @atom:cc @atom:ss - @angle:n-cc-n2 @atom:n @atom:cc @atom:n2 - @angle:n-cc-na @atom:n @atom:cc @atom:na - @angle:n-cc-nc @atom:n @atom:cc @atom:nc - @angle:n-cc-nd @atom:n @atom:cc @atom:nd - @angle:n-cc-nh @atom:n @atom:cc @atom:nh - @angle:no-cc-os @atom:no @atom:cc @atom:os - @angle:no-cc-ss @atom:no @atom:cc @atom:ss - @angle:n-cc-ss @atom:n @atom:cc @atom:ss - @angle:c-c-o @atom:c @atom:c @atom:o - @angle:c-c-oh @atom:c @atom:c @atom:oh - @angle:c-c-os @atom:c @atom:c @atom:os - @angle:os-cc-ss @atom:os @atom:cc @atom:ss - @angle:ss-cc-ss @atom:ss @atom:cc @atom:ss - @angle:ss-cc-sy @atom:ss @atom:cc @atom:sy - @angle:cx-c-cx @atom:cx @atom:c @atom:cx - @angle:cx-c-n @atom:cx @atom:c @atom:n - @angle:cx-c-o @atom:cx @atom:c @atom:o - @angle:cx-c-oh @atom:cx @atom:c @atom:oh - @angle:cx-c-os @atom:cx @atom:c @atom:os - @angle:cy-c-cy @atom:cy @atom:c @atom:cy - @angle:cy-c-n @atom:cy @atom:c @atom:n - @angle:cy-c-o @atom:cy @atom:c @atom:o - @angle:cy-c-oh @atom:cy @atom:c @atom:oh - @angle:cy-c-os @atom:cy @atom:c @atom:os - @angle:c2-cd-c3 @atom:c2 @atom:cd @atom:c3 - @angle:c2-cd-ca @atom:c2 @atom:cd @atom:ca - @angle:c2-cd-cc @atom:c2 @atom:cd @atom:cc - @angle:c2-cd-cd @atom:c2 @atom:cd @atom:cd - @angle:c2-cd-ha @atom:c2 @atom:cd @atom:ha - @angle:c2-cd-n @atom:c2 @atom:cd @atom:n - @angle:c2-cd-os @atom:c2 @atom:cd @atom:os - @angle:c3-cd-ca @atom:c3 @atom:cd @atom:ca - @angle:c3-cd-cc @atom:c3 @atom:cd @atom:cc - @angle:c3-cd-cd @atom:c3 @atom:cd @atom:cd - @angle:c3-cd-ce @atom:c3 @atom:cd @atom:ce - @angle:c3-cd-ha @atom:c3 @atom:cd @atom:ha - @angle:c3-cd-n2 @atom:c3 @atom:cd @atom:n2 - @angle:c3-cd-n @atom:c3 @atom:cd @atom:n - @angle:c3-cd-na @atom:c3 @atom:cd @atom:na - @angle:c3-cd-nc @atom:c3 @atom:cd @atom:nc - @angle:c3-cd-nd @atom:c3 @atom:cd @atom:nd - @angle:c3-cd-os @atom:c3 @atom:cd @atom:os - @angle:c3-cd-ss @atom:c3 @atom:cd @atom:ss - @angle:ca-cd-cc @atom:ca @atom:cd @atom:cc - @angle:ca-cd-cd @atom:ca @atom:cd @atom:cd - @angle:ca-cd-ce @atom:ca @atom:cd @atom:ce - @angle:ca-cd-h4 @atom:ca @atom:cd @atom:h4 - @angle:ca-cd-ha @atom:ca @atom:cd @atom:ha - @angle:ca-cd-n @atom:ca @atom:cd @atom:n - @angle:ca-cd-na @atom:ca @atom:cd @atom:na - @angle:ca-cd-nc @atom:ca @atom:cd @atom:nc - @angle:ca-cd-nd @atom:ca @atom:cd @atom:nd - @angle:ca-cd-oh @atom:ca @atom:cd @atom:oh - @angle:ca-cd-os @atom:ca @atom:cd @atom:os - @angle:ca-cd-ss @atom:ca @atom:cd @atom:ss - @angle:c-cd-c2 @atom:c @atom:cd @atom:c2 - @angle:c-cd-c3 @atom:c @atom:cd @atom:c3 - @angle:c-cd-c @atom:c @atom:cd @atom:c - @angle:c-cd-ca @atom:c @atom:cd @atom:ca - @angle:c-cd-cc @atom:c @atom:cd @atom:cc - @angle:cc-cd-cc @atom:cc @atom:cd @atom:cc - @angle:cc-cd-cd @atom:cc @atom:cd @atom:cd - @angle:cc-cd-cf @atom:cc @atom:cd @atom:cf - @angle:cc-cd-ch @atom:cc @atom:cd @atom:ch - @angle:cc-cd-cl @atom:cc @atom:cd @atom:cl - @angle:cc-cd-cy @atom:cc @atom:cd @atom:cy - @angle:c-cd-cd @atom:c @atom:cd @atom:cd - @angle:c-cd-cf @atom:c @atom:cd @atom:cf - @angle:cc-cd-h4 @atom:cc @atom:cd @atom:h4 - @angle:cc-cd-ha @atom:cc @atom:cd @atom:ha - @angle:c-cd-cl @atom:c @atom:cd @atom:cl - @angle:cc-cd-n @atom:cc @atom:cd @atom:n - @angle:cc-cd-na @atom:cc @atom:cd @atom:na - @angle:cc-cd-nc @atom:cc @atom:cd @atom:nc - @angle:cc-cd-nd @atom:cc @atom:cd @atom:nd - @angle:cc-cd-nh @atom:cc @atom:cd @atom:nh - @angle:cc-cd-oh @atom:cc @atom:cd @atom:oh - @angle:cc-cd-os @atom:cc @atom:cd @atom:os - @angle:cc-cd-ss @atom:cc @atom:cd @atom:ss - @angle:cc-cd-sy @atom:cc @atom:cd @atom:sy - @angle:cd-cd-cd @atom:cd @atom:cd @atom:cd - @angle:cd-cd-ce @atom:cd @atom:cd @atom:ce - @angle:cd-cd-cf @atom:cd @atom:cd @atom:cf - @angle:cd-cd-ch @atom:cd @atom:cd @atom:ch - @angle:cd-cd-cy @atom:cd @atom:cd @atom:cy - @angle:cd-cd-h4 @atom:cd @atom:cd @atom:h4 - @angle:cd-cd-ha @atom:cd @atom:cd @atom:ha - @angle:cd-cd-n2 @atom:cd @atom:cd @atom:n2 - @angle:cd-cd-n @atom:cd @atom:cd @atom:n - @angle:cd-cd-na @atom:cd @atom:cd @atom:na - @angle:cd-cd-nc @atom:cd @atom:cd @atom:nc - @angle:cd-cd-nd @atom:cd @atom:cd @atom:nd - @angle:cd-cd-nh @atom:cd @atom:cd @atom:nh - @angle:cd-cd-oh @atom:cd @atom:cd @atom:oh - @angle:cd-cd-os @atom:cd @atom:cd @atom:os - @angle:cd-cd-pc @atom:cd @atom:cd @atom:pc - @angle:cd-cd-ss @atom:cd @atom:cd @atom:ss - @angle:ce-cd-nd @atom:ce @atom:cd @atom:nd - @angle:cf-cd-na @atom:cf @atom:cd @atom:na - @angle:cf-cd-nc @atom:cf @atom:cd @atom:nc - @angle:cf-cd-nd @atom:cf @atom:cd @atom:nd - @angle:cf-cd-os @atom:cf @atom:cd @atom:os - @angle:cf-cd-ss @atom:cf @atom:cd @atom:ss - @angle:c-cd-h4 @atom:c @atom:cd @atom:h4 - @angle:c-cd-ha @atom:c @atom:cd @atom:ha - @angle:cl-cd-nc @atom:cl @atom:cd @atom:nc - @angle:c-cd-n2 @atom:c @atom:cd @atom:n2 - @angle:c-cd-n @atom:c @atom:cd @atom:n - @angle:c-cd-nc @atom:c @atom:cd @atom:nc - @angle:c-cd-nd @atom:c @atom:cd @atom:nd - @angle:c-cd-oh @atom:c @atom:cd @atom:oh - @angle:c-cd-os @atom:c @atom:cd @atom:os - @angle:h4-cd-n @atom:h4 @atom:cd @atom:n - @angle:h4-cd-na @atom:h4 @atom:cd @atom:na - @angle:h4-cd-nc @atom:h4 @atom:cd @atom:nc - @angle:h4-cd-nd @atom:h4 @atom:cd @atom:nd - @angle:h4-cd-os @atom:h4 @atom:cd @atom:os - @angle:h4-cd-ss @atom:h4 @atom:cd @atom:ss - @angle:h5-cd-n @atom:h5 @atom:cd @atom:n - @angle:h5-cd-na @atom:h5 @atom:cd @atom:na - @angle:h5-cd-nc @atom:h5 @atom:cd @atom:nc - @angle:h5-cd-nd @atom:h5 @atom:cd @atom:nd - @angle:h5-cd-os @atom:h5 @atom:cd @atom:os - @angle:h5-cd-ss @atom:h5 @atom:cd @atom:ss - @angle:ha-cd-na @atom:ha @atom:cd @atom:na - @angle:ha-cd-nc @atom:ha @atom:cd @atom:nc - @angle:ha-cd-nd @atom:ha @atom:cd @atom:nd - @angle:ha-cd-os @atom:ha @atom:cd @atom:os - @angle:ha-cd-pc @atom:ha @atom:cd @atom:pc - @angle:ha-cd-ss @atom:ha @atom:cd @atom:ss - @angle:na-cd-nc @atom:na @atom:cd @atom:nc - @angle:na-cd-nd @atom:na @atom:cd @atom:nd - @angle:na-cd-nh @atom:na @atom:cd @atom:nh - @angle:na-cd-ss @atom:na @atom:cd @atom:ss - @angle:nc-cd-nd @atom:nc @atom:cd @atom:nd - @angle:nc-cd-nh @atom:nc @atom:cd @atom:nh - @angle:nc-cd-oh @atom:nc @atom:cd @atom:oh - @angle:nc-cd-os @atom:nc @atom:cd @atom:os - @angle:nc-cd-ss @atom:nc @atom:cd @atom:ss - @angle:nd-cd-nd @atom:nd @atom:cd @atom:nd - @angle:nd-cd-nh @atom:nd @atom:cd @atom:nh - @angle:nd-cd-ss @atom:nd @atom:cd @atom:ss - @angle:nh-cd-nh @atom:nh @atom:cd @atom:nh - @angle:nh-cd-os @atom:nh @atom:cd @atom:os - @angle:nh-cd-ss @atom:nh @atom:cd @atom:ss - @angle:n-cd-na @atom:n @atom:cd @atom:na - @angle:n-cd-nc @atom:n @atom:cd @atom:nc - @angle:n-cd-nd @atom:n @atom:cd @atom:nd - @angle:n-cd-nh @atom:n @atom:cd @atom:nh - @angle:n-cd-ss @atom:n @atom:cd @atom:ss - @angle:oh-cd-os @atom:oh @atom:cd @atom:os - @angle:os-cd-ss @atom:os @atom:cd @atom:ss - @angle:ss-cd-ss @atom:ss @atom:cd @atom:ss - @angle:ss-cd-sy @atom:ss @atom:cd @atom:sy - @angle:c2-ce-c3 @atom:c2 @atom:ce @atom:c3 - @angle:c2-ce-ca @atom:c2 @atom:ce @atom:ca - @angle:c2-ce-cc @atom:c2 @atom:ce @atom:cc - @angle:c2-ce-ce @atom:c2 @atom:ce @atom:ce - @angle:c2-ce-cg @atom:c2 @atom:ce @atom:cg - @angle:c2-ce-cl @atom:c2 @atom:ce @atom:cl - @angle:c2-ce-h4 @atom:c2 @atom:ce @atom:h4 - @angle:c2-ce-ha @atom:c2 @atom:ce @atom:ha - @angle:c2-ce-n1 @atom:c2 @atom:ce @atom:n1 - @angle:c2-ce-n2 @atom:c2 @atom:ce @atom:n2 - @angle:c2-ce-na @atom:c2 @atom:ce @atom:na - @angle:c2-ce-ne @atom:c2 @atom:ce @atom:ne - @angle:c2-ce-oh @atom:c2 @atom:ce @atom:oh - @angle:c2-ce-p2 @atom:c2 @atom:ce @atom:p2 - @angle:c2-ce-pe @atom:c2 @atom:ce @atom:pe - @angle:c2-ce-px @atom:c2 @atom:ce @atom:px - @angle:c2-ce-py @atom:c2 @atom:ce @atom:py - @angle:c2-ce-sx @atom:c2 @atom:ce @atom:sx - @angle:c2-ce-sy @atom:c2 @atom:ce @atom:sy - @angle:c3-ce-ca @atom:c3 @atom:ce @atom:ca - @angle:c3-ce-cc @atom:c3 @atom:ce @atom:cc - @angle:c3-ce-ce @atom:c3 @atom:ce @atom:ce - @angle:c3-ce-cf @atom:c3 @atom:ce @atom:cf - @angle:c3-ce-cg @atom:c3 @atom:ce @atom:cg - @angle:c3-ce-n2 @atom:c3 @atom:ce @atom:n2 - @angle:c3-ce-nf @atom:c3 @atom:ce @atom:nf - @angle:c3-ce-nh @atom:c3 @atom:ce @atom:nh - @angle:ca-ce-ca @atom:ca @atom:ce @atom:ca - @angle:ca-ce-cc @atom:ca @atom:ce @atom:cc - @angle:ca-ce-ce @atom:ca @atom:ce @atom:ce - @angle:ca-ce-cf @atom:ca @atom:ce @atom:cf - @angle:ca-ce-cl @atom:ca @atom:ce @atom:cl - @angle:ca-ce-h4 @atom:ca @atom:ce @atom:h4 - @angle:ca-ce-ha @atom:ca @atom:ce @atom:ha - @angle:ca-ce-n2 @atom:ca @atom:ce @atom:n2 - @angle:ca-ce-nf @atom:ca @atom:ce @atom:nf - @angle:ca-ce-nh @atom:ca @atom:ce @atom:nh - @angle:ca-ce-oh @atom:ca @atom:ce @atom:oh - @angle:ca-ce-os @atom:ca @atom:ce @atom:os - @angle:ca-ce-ss @atom:ca @atom:ce @atom:ss - @angle:c-ce-c2 @atom:c @atom:ce @atom:c2 - @angle:c-ce-c3 @atom:c @atom:ce @atom:c3 - @angle:c-ce-c @atom:c @atom:ce @atom:c - @angle:c-ce-ca @atom:c @atom:ce @atom:ca - @angle:cc-ce-cd @atom:cc @atom:ce @atom:cd - @angle:cc-ce-cf @atom:cc @atom:ce @atom:cf - @angle:c-ce-cd @atom:c @atom:ce @atom:cd - @angle:c-ce-ce @atom:c @atom:ce @atom:ce - @angle:c-ce-cf @atom:c @atom:ce @atom:cf - @angle:c-ce-cg @atom:c @atom:ce @atom:cg - @angle:cc-ce-h4 @atom:cc @atom:ce @atom:h4 - @angle:cc-ce-ha @atom:cc @atom:ce @atom:ha - @angle:c-ce-cl @atom:c @atom:ce @atom:cl - @angle:cc-ce-n2 @atom:cc @atom:ce @atom:n2 - @angle:cc-ce-nh @atom:cc @atom:ce @atom:nh - @angle:c-ce-cy @atom:c @atom:ce @atom:cy - @angle:cd-ce-ce @atom:cd @atom:ce @atom:ce - @angle:cd-ce-ha @atom:cd @atom:ce @atom:ha - @angle:ce-ce-ce @atom:ce @atom:ce @atom:ce - @angle:ce-ce-cf @atom:ce @atom:ce @atom:cf - @angle:ce-ce-cl @atom:ce @atom:ce @atom:cl - @angle:ce-ce-h4 @atom:ce @atom:ce @atom:h4 - @angle:ce-ce-ha @atom:ce @atom:ce @atom:ha - @angle:ce-ce-n1 @atom:ce @atom:ce @atom:n1 - @angle:ce-ce-n2 @atom:ce @atom:ce @atom:n2 - @angle:ce-ce-oh @atom:ce @atom:ce @atom:oh - @angle:cf-ce-cg @atom:cf @atom:ce @atom:cg - @angle:cf-ce-cy @atom:cf @atom:ce @atom:cy - @angle:cf-ce-h4 @atom:cf @atom:ce @atom:h4 - @angle:cf-ce-ha @atom:cf @atom:ce @atom:ha - @angle:cf-ce-n1 @atom:cf @atom:ce @atom:n1 - @angle:cf-ce-n @atom:cf @atom:ce @atom:n - @angle:cf-ce-nh @atom:cf @atom:ce @atom:nh - @angle:cf-ce-oh @atom:cf @atom:ce @atom:oh - @angle:cg-ce-cg @atom:cg @atom:ce @atom:cg - @angle:cg-ce-ha @atom:cg @atom:ce @atom:ha - @angle:cg-ce-n1 @atom:cg @atom:ce @atom:n1 - @angle:cg-ce-n2 @atom:cg @atom:ce @atom:n2 - @angle:c-ce-ha @atom:c @atom:ce @atom:ha - @angle:c-ce-n @atom:c @atom:ce @atom:n - @angle:c-ce-nh @atom:c @atom:ce @atom:nh - @angle:c-ce-oh @atom:c @atom:ce @atom:oh - @angle:c-ce-os @atom:c @atom:ce @atom:os - @angle:h4-ce-n1 @atom:h4 @atom:ce @atom:n1 - @angle:h4-ce-n2 @atom:h4 @atom:ce @atom:n2 - @angle:h4-ce-ne @atom:h4 @atom:ce @atom:ne - @angle:ha-ce-n1 @atom:ha @atom:ce @atom:n1 - @angle:ha-ce-n2 @atom:ha @atom:ce @atom:n2 - @angle:ha-ce-ne @atom:ha @atom:ce @atom:ne - @angle:ha-ce-nh @atom:ha @atom:ce @atom:nh - @angle:ha-ce-p2 @atom:ha @atom:ce @atom:p2 - @angle:ha-ce-pe @atom:ha @atom:ce @atom:pe - @angle:ha-ce-px @atom:ha @atom:ce @atom:px - @angle:ha-ce-py @atom:ha @atom:ce @atom:py - @angle:ha-ce-sx @atom:ha @atom:ce @atom:sx - @angle:ha-ce-sy @atom:ha @atom:ce @atom:sy - @angle:n2-ce-nh @atom:n2 @atom:ce @atom:nh - @angle:n2-ce-os @atom:n2 @atom:ce @atom:os - @angle:n2-ce-ss @atom:n2 @atom:ce @atom:ss - @angle:ne-ce-ne @atom:ne @atom:ce @atom:ne - @angle:ne-ce-nh @atom:ne @atom:ce @atom:nh - @angle:nf-ce-nh @atom:nf @atom:ce @atom:nh - @angle:pe-ce-pe @atom:pe @atom:ce @atom:pe - @angle:py-ce-py @atom:py @atom:ce @atom:py - @angle:sx-ce-sx @atom:sx @atom:ce @atom:sx - @angle:sy-ce-sy @atom:sy @atom:ce @atom:sy - @angle:c2-cf-c3 @atom:c2 @atom:cf @atom:c3 - @angle:c2-cf-ca @atom:c2 @atom:cf @atom:ca - @angle:c2-cf-cd @atom:c2 @atom:cf @atom:cd - @angle:c2-cf-cf @atom:c2 @atom:cf @atom:cf - @angle:c2-cf-ch @atom:c2 @atom:cf @atom:ch - @angle:c2-cf-ha @atom:c2 @atom:cf @atom:ha - @angle:c2-cf-n2 @atom:c2 @atom:cf @atom:n2 - @angle:c2-cf-nf @atom:c2 @atom:cf @atom:nf - @angle:c2-cf-p2 @atom:c2 @atom:cf @atom:p2 - @angle:c2-cf-pf @atom:c2 @atom:cf @atom:pf - @angle:c2-cf-px @atom:c2 @atom:cf @atom:px - @angle:c2-cf-py @atom:c2 @atom:cf @atom:py - @angle:c2-cf-sx @atom:c2 @atom:cf @atom:sx - @angle:c2-cf-sy @atom:c2 @atom:cf @atom:sy - @angle:c3-cf-ca @atom:c3 @atom:cf @atom:ca - @angle:c3-cf-cd @atom:c3 @atom:cf @atom:cd - @angle:c3-cf-ce @atom:c3 @atom:cf @atom:ce - @angle:c3-cf-cf @atom:c3 @atom:cf @atom:cf - @angle:c3-cf-n2 @atom:c3 @atom:cf @atom:n2 - @angle:ca-cf-ca @atom:ca @atom:cf @atom:ca - @angle:ca-cf-cc @atom:ca @atom:cf @atom:cc - @angle:ca-cf-cd @atom:ca @atom:cf @atom:cd - @angle:ca-cf-ce @atom:ca @atom:cf @atom:ce - @angle:ca-cf-ha @atom:ca @atom:cf @atom:ha - @angle:ca-cf-n2 @atom:ca @atom:cf @atom:n2 - @angle:ca-cf-ne @atom:ca @atom:cf @atom:ne - @angle:ca-cf-oh @atom:ca @atom:cf @atom:oh - @angle:c-cf-c2 @atom:c @atom:cf @atom:c2 - @angle:c-cf-c3 @atom:c @atom:cf @atom:c3 - @angle:c-cf-c @atom:c @atom:cf @atom:c - @angle:c-cf-cc @atom:c @atom:cf @atom:cc - @angle:cc-cf-cf @atom:cc @atom:cf @atom:cf - @angle:c-cf-cd @atom:c @atom:cf @atom:cd - @angle:c-cf-ce @atom:c @atom:cf @atom:ce - @angle:cc-cf-ha @atom:cc @atom:cf @atom:ha - @angle:cd-cf-ce @atom:cd @atom:cf @atom:ce - @angle:cd-cf-ha @atom:cd @atom:cf @atom:ha - @angle:cd-cf-n2 @atom:cd @atom:cf @atom:n2 - @angle:ce-cf-cf @atom:ce @atom:cf @atom:cf - @angle:ce-cf-ch @atom:ce @atom:cf @atom:ch - @angle:ce-cf-ha @atom:ce @atom:cf @atom:ha - @angle:ce-cf-n @atom:ce @atom:cf @atom:n - @angle:ce-cf-oh @atom:ce @atom:cf @atom:oh - @angle:cf-cf-cf @atom:cf @atom:cf @atom:cf - @angle:cf-cf-h4 @atom:cf @atom:cf @atom:h4 - @angle:cf-cf-ha @atom:cf @atom:cf @atom:ha - @angle:cf-cf-n1 @atom:cf @atom:cf @atom:n1 - @angle:cf-cf-n2 @atom:cf @atom:cf @atom:n2 - @angle:c-cf-ha @atom:c @atom:cf @atom:ha - @angle:ch-cf-ch @atom:ch @atom:cf @atom:ch - @angle:ch-cf-ha @atom:ch @atom:cf @atom:ha - @angle:ch-cf-n1 @atom:ch @atom:cf @atom:n1 - @angle:c-cf-n2 @atom:c @atom:cf @atom:n2 - @angle:c-cf-n @atom:c @atom:cf @atom:n - @angle:c-cf-nh @atom:c @atom:cf @atom:nh - @angle:f-c-f @atom:f @atom:c @atom:f - @angle:h4-cf-n2 @atom:h4 @atom:cf @atom:n2 - @angle:h4-cf-ne @atom:h4 @atom:cf @atom:ne - @angle:ha-cf-n1 @atom:ha @atom:cf @atom:n1 - @angle:ha-cf-n2 @atom:ha @atom:cf @atom:n2 - @angle:ha-cf-nf @atom:ha @atom:cf @atom:nf - @angle:ha-cf-nh @atom:ha @atom:cf @atom:nh - @angle:ha-cf-p2 @atom:ha @atom:cf @atom:p2 - @angle:ha-cf-pf @atom:ha @atom:cf @atom:pf - @angle:ha-cf-px @atom:ha @atom:cf @atom:px - @angle:ha-cf-py @atom:ha @atom:cf @atom:py - @angle:ha-cf-sx @atom:ha @atom:cf @atom:sx - @angle:ha-cf-sy @atom:ha @atom:cf @atom:sy - @angle:n2-cf-nh @atom:n2 @atom:cf @atom:nh - @angle:nf-cf-nf @atom:nf @atom:cf @atom:nf - @angle:f-c-o @atom:f @atom:c @atom:o - @angle:pf-cf-pf @atom:pf @atom:cf @atom:pf - @angle:py-cf-py @atom:py @atom:cf @atom:py - @angle:f-c-s @atom:f @atom:c @atom:s - @angle:sx-cf-sx @atom:sx @atom:cf @atom:sx - @angle:sy-cf-sy @atom:sy @atom:cf @atom:sy - @angle:c1-cg-ca @atom:c1 @atom:cg @atom:ca - @angle:c1-cg-cc @atom:c1 @atom:cg @atom:cc - @angle:c1-cg-ce @atom:c1 @atom:cg @atom:ce - @angle:c1-cg-cg @atom:c1 @atom:cg @atom:cg - @angle:c1-cg-ne @atom:c1 @atom:cg @atom:ne - @angle:c1-cg-pe @atom:c1 @atom:cg @atom:pe - @angle:ca-cg-ch @atom:ca @atom:cg @atom:ch - @angle:ca-cg-n1 @atom:ca @atom:cg @atom:n1 - @angle:c-cg-c1 @atom:c @atom:cg @atom:c1 - @angle:cc-cg-n1 @atom:cc @atom:cg @atom:n1 - @angle:ce-cg-ch @atom:ce @atom:cg @atom:ch - @angle:ce-cg-n1 @atom:ce @atom:cg @atom:n1 - @angle:n1-cg-ne @atom:n1 @atom:cg @atom:ne - @angle:h4-c-o @atom:h4 @atom:c @atom:o - @angle:h5-c-n @atom:h5 @atom:c @atom:n - @angle:h5-c-o @atom:h5 @atom:c @atom:o - @angle:ha-c-ha @atom:ha @atom:c @atom:ha - @angle:ha-c-i @atom:ha @atom:c @atom:i - @angle:ha-c-n @atom:ha @atom:c @atom:n - @angle:ha-c-o @atom:ha @atom:c @atom:o - @angle:ha-c-oh @atom:ha @atom:c @atom:oh - @angle:ha-c-os @atom:ha @atom:c @atom:os - @angle:ha-c-s @atom:ha @atom:c @atom:s - @angle:c1-ch-ca @atom:c1 @atom:ch @atom:ca - @angle:c1-ch-cf @atom:c1 @atom:ch @atom:cf - @angle:c1-ch-ch @atom:c1 @atom:ch @atom:ch - @angle:c1-ch-nf @atom:c1 @atom:ch @atom:nf - @angle:c1-ch-pf @atom:c1 @atom:ch @atom:pf - @angle:ca-ch-cg @atom:ca @atom:ch @atom:cg - @angle:ca-ch-n1 @atom:ca @atom:ch @atom:n1 - @angle:c-ch-c1 @atom:c @atom:ch @atom:c1 - @angle:cd-ch-n1 @atom:cd @atom:ch @atom:n1 - @angle:cf-ch-cg @atom:cf @atom:ch @atom:cg - @angle:cf-ch-n1 @atom:cf @atom:ch @atom:n1 - @angle:cg-ch-ch @atom:cg @atom:ch @atom:ch - @angle:n1-ch-nf @atom:n1 @atom:ch @atom:nf - @angle:i-c-i @atom:i @atom:c @atom:i - @angle:i-c-o @atom:i @atom:c @atom:o - @angle:f-cl-f @atom:f @atom:cl @atom:f - @angle:n2-c-n2 @atom:n2 @atom:c @atom:n2 - @angle:n2-c-o @atom:n2 @atom:c @atom:o - @angle:n4-c-n4 @atom:n4 @atom:c @atom:n4 - @angle:n4-c-o @atom:n4 @atom:c @atom:o - @angle:nc-c-o @atom:nc @atom:c @atom:o - @angle:nd-c-o @atom:nd @atom:c @atom:o - @angle:ne-c-ne @atom:ne @atom:c @atom:ne - @angle:ne-c-o @atom:ne @atom:c @atom:o - @angle:nf-c-nf @atom:nf @atom:c @atom:nf - @angle:nf-c-o @atom:nf @atom:c @atom:o - @angle:n-c-n @atom:n @atom:c @atom:n - @angle:n-c-nc @atom:n @atom:c @atom:nc - @angle:n-c-nd @atom:n @atom:c @atom:nd - @angle:n-c-ne @atom:n @atom:c @atom:ne - @angle:n-c-o @atom:n @atom:c @atom:o - @angle:n-c-oh @atom:n @atom:c @atom:oh - @angle:no-c-no @atom:no @atom:c @atom:no - @angle:no-c-o @atom:no @atom:c @atom:o - @angle:n-c-os @atom:n @atom:c @atom:os - @angle:n-c-s @atom:n @atom:c @atom:s - @angle:n-c-sh @atom:n @atom:c @atom:sh - @angle:n-c-ss @atom:n @atom:c @atom:ss - @angle:oh-c-oh @atom:oh @atom:c @atom:oh - @angle:oh-c-s @atom:oh @atom:c @atom:s - @angle:o-c-o @atom:o @atom:c @atom:o - @angle:o-c-oh @atom:o @atom:c @atom:oh - @angle:o-c-os @atom:o @atom:c @atom:os - @angle:o-c-p2 @atom:o @atom:c @atom:p2 - @angle:o-c-p3 @atom:o @atom:c @atom:p3 - @angle:o-c-p5 @atom:o @atom:c @atom:p5 - @angle:o-c-pe @atom:o @atom:c @atom:pe - @angle:o-c-pf @atom:o @atom:c @atom:pf - @angle:o-c-px @atom:o @atom:c @atom:px - @angle:o-c-py @atom:o @atom:c @atom:py - @angle:o-c-s4 @atom:o @atom:c @atom:s4 - @angle:o-c-s6 @atom:o @atom:c @atom:s6 - @angle:o-c-s @atom:o @atom:c @atom:s - @angle:o-c-sh @atom:o @atom:c @atom:sh - @angle:os-c-os @atom:os @atom:c @atom:os - @angle:o-c-ss @atom:o @atom:c @atom:ss - @angle:os-c-s @atom:os @atom:c @atom:s - @angle:os-c-ss @atom:os @atom:c @atom:ss - @angle:o-c-sx @atom:o @atom:c @atom:sx - @angle:o-c-sy @atom:o @atom:c @atom:sy - @angle:p2-c-p2 @atom:p2 @atom:c @atom:p2 - @angle:p3-c-p3 @atom:p3 @atom:c @atom:p3 - @angle:p3-c-py @atom:p3 @atom:c @atom:py - @angle:p5-c-p5 @atom:p5 @atom:c @atom:p5 - @angle:ca-cp-ca @atom:ca @atom:cp @atom:ca - @angle:ca-cp-cp @atom:ca @atom:cp @atom:cp - @angle:ca-cp-na @atom:ca @atom:cp @atom:na - @angle:ca-cp-nb @atom:ca @atom:cp @atom:nb - @angle:cp-cp-cp @atom:cp @atom:cp @atom:cp - @angle:cp-cp-cq @atom:cp @atom:cp @atom:cq - @angle:cp-cp-nb @atom:cp @atom:cp @atom:nb - @angle:pe-c-pe @atom:pe @atom:c @atom:pe - @angle:pf-c-pf @atom:pf @atom:c @atom:pf - @angle:nb-cp-nb @atom:nb @atom:cp @atom:nb - @angle:py-c-py @atom:py @atom:c @atom:py - @angle:ca-cq-ca @atom:ca @atom:cq @atom:ca - @angle:ca-cq-cq @atom:ca @atom:cq @atom:cq - @angle:ca-cq-nb @atom:ca @atom:cq @atom:nb - @angle:cp-cq-cq @atom:cp @atom:cq @atom:cq - @angle:cq-cq-cq @atom:cq @atom:cq @atom:cq - @angle:cq-cq-nb @atom:cq @atom:cq @atom:nb - @angle:s4-c-s4 @atom:s4 @atom:c @atom:s4 - @angle:s6-c-s6 @atom:s6 @atom:c @atom:s6 - @angle:sh-c-sh @atom:sh @atom:c @atom:sh - @angle:s-c-s @atom:s @atom:c @atom:s - @angle:s-c-sh @atom:s @atom:c @atom:sh - @angle:s-c-ss @atom:s @atom:c @atom:ss - @angle:ss-c-ss @atom:ss @atom:c @atom:ss - @angle:sx-c-sx @atom:sx @atom:c @atom:sx - @angle:sy-c-sy @atom:sy @atom:c @atom:sy - @angle:c2-cu-cx @atom:c2 @atom:cu @atom:cx - @angle:c-cu-cu @atom:c @atom:cu @atom:cu - @angle:cu-cu-cx @atom:cu @atom:cu @atom:cx - @angle:cu-cu-ha @atom:cu @atom:cu @atom:ha - @angle:cv-cv-cy @atom:cv @atom:cv @atom:cy - @angle:cv-cv-ha @atom:cv @atom:cv @atom:ha - @angle:cx-cv-cx @atom:cx @atom:cv @atom:cx - @angle:cy-cv-ha @atom:cy @atom:cv @atom:ha - @angle:c1-cx-cx @atom:c1 @atom:cx @atom:cx - @angle:c2-cx-cx @atom:c2 @atom:cx @atom:cx - @angle:c2-cx-h1 @atom:c2 @atom:cx @atom:h1 - @angle:c2-cx-hc @atom:c2 @atom:cx @atom:hc - @angle:c2-cx-os @atom:c2 @atom:cx @atom:os - @angle:c3-cx-c3 @atom:c3 @atom:cx @atom:c3 - @angle:c3-cx-cx @atom:c3 @atom:cx @atom:cx - @angle:c3-cx-h1 @atom:c3 @atom:cx @atom:h1 - @angle:c3-cx-hc @atom:c3 @atom:cx @atom:hc - @angle:c3-cx-n3 @atom:c3 @atom:cx @atom:n3 - @angle:c3-cx-os @atom:c3 @atom:cx @atom:os - @angle:ca-cx-cx @atom:ca @atom:cx @atom:cx - @angle:ca-cx-h1 @atom:ca @atom:cx @atom:h1 - @angle:ca-cx-hc @atom:ca @atom:cx @atom:hc - @angle:ca-cx-oh @atom:ca @atom:cx @atom:oh - @angle:ca-cx-os @atom:ca @atom:cx @atom:os - @angle:c-cx-c3 @atom:c @atom:cx @atom:c3 - @angle:cc-cx-cx @atom:cc @atom:cx @atom:cx - @angle:cc-cx-hc @atom:cc @atom:cx @atom:hc - @angle:c-cx-cx @atom:c @atom:cx @atom:cx - @angle:cd-cx-cx @atom:cd @atom:cx @atom:cx - @angle:c-cx-h1 @atom:c @atom:cx @atom:h1 - @angle:c-cx-hc @atom:c @atom:cx @atom:hc - @angle:cl-cx-cl @atom:cl @atom:cx @atom:cl - @angle:cl-cx-cx @atom:cl @atom:cx @atom:cx - @angle:cl-cx-h1 @atom:cl @atom:cx @atom:h1 - @angle:cl-cx-hc @atom:cl @atom:cx @atom:hc - @angle:c-cx-os @atom:c @atom:cx @atom:os - @angle:cu-cx-cu @atom:cu @atom:cx @atom:cu - @angle:cu-cx-cx @atom:cu @atom:cx @atom:cx - @angle:cu-cx-hc @atom:cu @atom:cx @atom:hc - @angle:cx-cx-cx @atom:cx @atom:cx @atom:cx - @angle:cx-cx-cy @atom:cx @atom:cx @atom:cy - @angle:cx-cx-f @atom:cx @atom:cx @atom:f - @angle:cx-cx-h1 @atom:cx @atom:cx @atom:h1 - @angle:cx-cx-hc @atom:cx @atom:cx @atom:hc - @angle:cx-cx-hx @atom:cx @atom:cx @atom:hx - @angle:cx-cx-n3 @atom:cx @atom:cx @atom:n3 - @angle:cx-cx-na @atom:cx @atom:cx @atom:na - @angle:cx-cx-nh @atom:cx @atom:cx @atom:nh - @angle:cx-cx-os @atom:cx @atom:cx @atom:os - @angle:cy-cx-hc @atom:cy @atom:cx @atom:hc - @angle:f-cx-f @atom:f @atom:cx @atom:f - @angle:f-cx-h1 @atom:f @atom:cx @atom:h1 - @angle:f-cx-hc @atom:f @atom:cx @atom:hc - @angle:h1-cx-h1 @atom:h1 @atom:cx @atom:h1 - @angle:h1-cx-n3 @atom:h1 @atom:cx @atom:n3 - @angle:h1-cx-n @atom:h1 @atom:cx @atom:n - @angle:h1-cx-na @atom:h1 @atom:cx @atom:na - @angle:h1-cx-nh @atom:h1 @atom:cx @atom:nh - @angle:h1-cx-os @atom:h1 @atom:cx @atom:os - @angle:h2-cx-h2 @atom:h2 @atom:cx @atom:h2 - @angle:h2-cx-n2 @atom:h2 @atom:cx @atom:n2 - @angle:hc-cx-hc @atom:hc @atom:cx @atom:hc - @angle:hc-cx-os @atom:hc @atom:cx @atom:os - @angle:hx-cx-n4 @atom:hx @atom:cx @atom:n4 - @angle:n2-cx-n2 @atom:n2 @atom:cx @atom:n2 - @angle:n-cx-oh @atom:n @atom:cx @atom:oh - @angle:n-cx-os @atom:n @atom:cx @atom:os - @angle:oh-cx-oh @atom:oh @atom:cx @atom:oh - @angle:oh-cx-os @atom:oh @atom:cx @atom:os - @angle:os-cx-os @atom:os @atom:cx @atom:os - @angle:c2-cy-cy @atom:c2 @atom:cy @atom:cy - @angle:c3-cy-c3 @atom:c3 @atom:cy @atom:c3 - @angle:c3-cy-cy @atom:c3 @atom:cy @atom:cy - @angle:c3-cy-h1 @atom:c3 @atom:cy @atom:h1 - @angle:c3-cy-hc @atom:c3 @atom:cy @atom:hc - @angle:c3-cy-n3 @atom:c3 @atom:cy @atom:n3 - @angle:c3-cy-n @atom:c3 @atom:cy @atom:n - @angle:c3-cy-os @atom:c3 @atom:cy @atom:os - @angle:c-cy-c3 @atom:c @atom:cy @atom:c3 - @angle:cc-cy-cy @atom:cc @atom:cy @atom:cy - @angle:c-cy-cy @atom:c @atom:cy @atom:cy - @angle:cd-cy-cy @atom:cd @atom:cy @atom:cy - @angle:ce-cy-h2 @atom:ce @atom:cy @atom:h2 - @angle:ce-cy-n @atom:ce @atom:cy @atom:n - @angle:ce-cy-ss @atom:ce @atom:cy @atom:ss - @angle:c-cy-h1 @atom:c @atom:cy @atom:h1 - @angle:c-cy-hc @atom:c @atom:cy @atom:hc - @angle:cl-cy-cy @atom:cl @atom:cy @atom:cy - @angle:cl-cy-h1 @atom:cl @atom:cy @atom:h1 - @angle:cl-cy-hc @atom:cl @atom:cy @atom:hc - @angle:c-cy-n @atom:c @atom:cy @atom:n - @angle:c-cy-os @atom:c @atom:cy @atom:os - @angle:cv-cy-cy @atom:cv @atom:cy @atom:cy - @angle:cv-cy-hc @atom:cv @atom:cy @atom:hc - @angle:cx-cy-cy @atom:cx @atom:cy @atom:cy - @angle:cx-cy-hc @atom:cx @atom:cy @atom:hc - @angle:cy-cy-cy @atom:cy @atom:cy @atom:cy - @angle:cy-cy-f @atom:cy @atom:cy @atom:f - @angle:cy-cy-h1 @atom:cy @atom:cy @atom:h1 - @angle:cy-cy-h2 @atom:cy @atom:cy @atom:h2 - @angle:cy-cy-hc @atom:cy @atom:cy @atom:hc - @angle:cy-cy-n3 @atom:cy @atom:cy @atom:n3 - @angle:cy-cy-n @atom:cy @atom:cy @atom:n - @angle:cy-cy-na @atom:cy @atom:cy @atom:na - @angle:cy-cy-oh @atom:cy @atom:cy @atom:oh - @angle:cy-cy-os @atom:cy @atom:cy @atom:os - @angle:cy-cy-s6 @atom:cy @atom:cy @atom:s6 - @angle:cy-cy-ss @atom:cy @atom:cy @atom:ss - @angle:h1-cy-h1 @atom:h1 @atom:cy @atom:h1 - @angle:h1-cy-n3 @atom:h1 @atom:cy @atom:n3 - @angle:h1-cy-n @atom:h1 @atom:cy @atom:n - @angle:h1-cy-oh @atom:h1 @atom:cy @atom:oh - @angle:h1-cy-os @atom:h1 @atom:cy @atom:os - @angle:h1-cy-s6 @atom:h1 @atom:cy @atom:s6 - @angle:h2-cy-n @atom:h2 @atom:cy @atom:n - @angle:h2-cy-os @atom:h2 @atom:cy @atom:os - @angle:h2-cy-s6 @atom:h2 @atom:cy @atom:s6 - @angle:h2-cy-ss @atom:h2 @atom:cy @atom:ss - @angle:hc-cy-hc @atom:hc @atom:cy @atom:hc - @angle:n-cy-os @atom:n @atom:cy @atom:os - @angle:n-cy-s6 @atom:n @atom:cy @atom:s6 - @angle:n-cy-ss @atom:n @atom:cy @atom:ss - @angle:nh-cz-nh @atom:nh @atom:cz @atom:nh - @angle:br-n1-c1 @atom:br @atom:n1 @atom:c1 - @angle:c1-n1-c1 @atom:c1 @atom:n1 @atom:c1 - @angle:c1-n1-c2 @atom:c1 @atom:n1 @atom:c2 - @angle:c1-n1-c3 @atom:c1 @atom:n1 @atom:c3 - @angle:c1-n1-ca @atom:c1 @atom:n1 @atom:ca - @angle:c1-n1-cl @atom:c1 @atom:n1 @atom:cl - @angle:c1-n1-f @atom:c1 @atom:n1 @atom:f - @angle:c1-n1-hn @atom:c1 @atom:n1 @atom:hn - @angle:c1-n1-i @atom:c1 @atom:n1 @atom:i - @angle:c1-n1-n1 @atom:c1 @atom:n1 @atom:n1 - @angle:c1-n1-n2 @atom:c1 @atom:n1 @atom:n2 - @angle:c1-n1-n3 @atom:c1 @atom:n1 @atom:n3 - @angle:c1-n1-n4 @atom:c1 @atom:n1 @atom:n4 - @angle:c1-n1-na @atom:c1 @atom:n1 @atom:na - @angle:c1-n1-nh @atom:c1 @atom:n1 @atom:nh - @angle:c1-n1-o @atom:c1 @atom:n1 @atom:o - @angle:c1-n1-oh @atom:c1 @atom:n1 @atom:oh - @angle:c1-n1-os @atom:c1 @atom:n1 @atom:os - @angle:c1-n1-p2 @atom:c1 @atom:n1 @atom:p2 - @angle:c1-n1-p3 @atom:c1 @atom:n1 @atom:p3 - @angle:c1-n1-p4 @atom:c1 @atom:n1 @atom:p4 - @angle:c1-n1-p5 @atom:c1 @atom:n1 @atom:p5 - @angle:c1-n1-s2 @atom:c1 @atom:n1 @atom:s2 - @angle:c1-n1-s4 @atom:c1 @atom:n1 @atom:s4 - @angle:c1-n1-s @atom:c1 @atom:n1 @atom:s - @angle:c1-n1-s6 @atom:c1 @atom:n1 @atom:s6 - @angle:c1-n1-sh @atom:c1 @atom:n1 @atom:sh - @angle:c1-n1-ss @atom:c1 @atom:n1 @atom:ss - @angle:c2-n1-n1 @atom:c2 @atom:n1 @atom:n1 - @angle:c2-n1-o @atom:c2 @atom:n1 @atom:o - @angle:c2-n1-s @atom:c2 @atom:n1 @atom:s - @angle:c3-n1-n1 @atom:c3 @atom:n1 @atom:n1 - @angle:ca-n1-n1 @atom:ca @atom:n1 @atom:n1 - @angle:ce-n1-o @atom:ce @atom:n1 @atom:o - @angle:ce-n1-s @atom:ce @atom:n1 @atom:s - @angle:cf-n1-o @atom:cf @atom:n1 @atom:o - @angle:cf-n1-s @atom:cf @atom:n1 @atom:s - @angle:cl-n1-n1 @atom:cl @atom:n1 @atom:n1 - @angle:f-n1-n1 @atom:f @atom:n1 @atom:n1 - @angle:hn-n1-n1 @atom:hn @atom:n1 @atom:n1 - @angle:i-n1-n1 @atom:i @atom:n1 @atom:n1 - @angle:n1-n1-n1 @atom:n1 @atom:n1 @atom:n1 - @angle:n1-n1-n2 @atom:n1 @atom:n1 @atom:n2 - @angle:n1-n1-n3 @atom:n1 @atom:n1 @atom:n3 - @angle:n1-n1-n4 @atom:n1 @atom:n1 @atom:n4 - @angle:n1-n1-na @atom:n1 @atom:n1 @atom:na - @angle:n1-n1-nh @atom:n1 @atom:n1 @atom:nh - @angle:n1-n1-o @atom:n1 @atom:n1 @atom:o - @angle:n1-n1-oh @atom:n1 @atom:n1 @atom:oh - @angle:n1-n1-os @atom:n1 @atom:n1 @atom:os - @angle:n1-n1-p2 @atom:n1 @atom:n1 @atom:p2 - @angle:n1-n1-p3 @atom:n1 @atom:n1 @atom:p3 - @angle:n1-n1-s @atom:n1 @atom:n1 @atom:s - @angle:n1-n1-sh @atom:n1 @atom:n1 @atom:sh - @angle:n1-n1-ss @atom:n1 @atom:n1 @atom:ss - @angle:o-n1-p2 @atom:o @atom:n1 @atom:p2 - @angle:p2-n1-s @atom:p2 @atom:n1 @atom:s - @angle:br-n2-br @atom:br @atom:n2 @atom:br - @angle:br-n2-c2 @atom:br @atom:n2 @atom:c2 - @angle:br-n2-n2 @atom:br @atom:n2 @atom:n2 - @angle:br-n2-o @atom:br @atom:n2 @atom:o - @angle:br-n2-p2 @atom:br @atom:n2 @atom:p2 - @angle:br-n2-s @atom:br @atom:n2 @atom:s - @angle:c1-n2-c1 @atom:c1 @atom:n2 @atom:c1 - @angle:c1-n2-c3 @atom:c1 @atom:n2 @atom:c3 - @angle:c1-n2-cl @atom:c1 @atom:n2 @atom:cl - @angle:c1-n2-hn @atom:c1 @atom:n2 @atom:hn - @angle:c1-n2-n2 @atom:c1 @atom:n2 @atom:n2 - @angle:c1-n2-o @atom:c1 @atom:n2 @atom:o - @angle:c1-n2-p2 @atom:c1 @atom:n2 @atom:p2 - @angle:c1-n2-s @atom:c1 @atom:n2 @atom:s - @angle:c2-n2-c2 @atom:c2 @atom:n2 @atom:c2 - @angle:c2-n2-c3 @atom:c2 @atom:n2 @atom:c3 - @angle:c2-n2-ca @atom:c2 @atom:n2 @atom:ca - @angle:c2-n2-cl @atom:c2 @atom:n2 @atom:cl - @angle:c2-n2-f @atom:c2 @atom:n2 @atom:f - @angle:c2-n2-hn @atom:c2 @atom:n2 @atom:hn - @angle:c2-n2-i @atom:c2 @atom:n2 @atom:i - @angle:c2-n2-n1 @atom:c2 @atom:n2 @atom:n1 - @angle:c2-n2-n2 @atom:c2 @atom:n2 @atom:n2 - @angle:c2-n2-n3 @atom:c2 @atom:n2 @atom:n3 - @angle:c2-n2-n4 @atom:c2 @atom:n2 @atom:n4 - @angle:c2-n2-n @atom:c2 @atom:n2 @atom:n - @angle:c2-n2-na @atom:c2 @atom:n2 @atom:na - @angle:c2-n2-nh @atom:c2 @atom:n2 @atom:nh - @angle:c2-n2-no @atom:c2 @atom:n2 @atom:no - @angle:c2-n2-o @atom:c2 @atom:n2 @atom:o - @angle:c2-n2-oh @atom:c2 @atom:n2 @atom:oh - @angle:c2-n2-os @atom:c2 @atom:n2 @atom:os - @angle:c2-n2-p2 @atom:c2 @atom:n2 @atom:p2 - @angle:c2-n2-p3 @atom:c2 @atom:n2 @atom:p3 - @angle:c2-n2-p4 @atom:c2 @atom:n2 @atom:p4 - @angle:c2-n2-s4 @atom:c2 @atom:n2 @atom:s4 - @angle:c2-n2-s6 @atom:c2 @atom:n2 @atom:s6 - @angle:c2-n2-s @atom:c2 @atom:n2 @atom:s - @angle:c2-n2-sh @atom:c2 @atom:n2 @atom:sh - @angle:c2-n2-ss @atom:c2 @atom:n2 @atom:ss - @angle:c3-n2-c3 @atom:c3 @atom:n2 @atom:c3 - @angle:c3-n2-ca @atom:c3 @atom:n2 @atom:ca - @angle:c3-n2-ce @atom:c3 @atom:n2 @atom:ce - @angle:c3-n2-cf @atom:c3 @atom:n2 @atom:cf - @angle:c3-n2-hn @atom:c3 @atom:n2 @atom:hn - @angle:c3-n2-n1 @atom:c3 @atom:n2 @atom:n1 - @angle:c3-n2-n2 @atom:c3 @atom:n2 @atom:n2 - @angle:c3-n2-nh @atom:c3 @atom:n2 @atom:nh - @angle:c3-n2-o @atom:c3 @atom:n2 @atom:o - @angle:c3-n2-p2 @atom:c3 @atom:n2 @atom:p2 - @angle:c3-n2-s6 @atom:c3 @atom:n2 @atom:s6 - @angle:c3-n2-s @atom:c3 @atom:n2 @atom:s - @angle:ca-n2-ca @atom:ca @atom:n2 @atom:ca - @angle:ca-n2-hn @atom:ca @atom:n2 @atom:hn - @angle:ca-n2-n2 @atom:ca @atom:n2 @atom:n2 - @angle:ca-n2-o @atom:ca @atom:n2 @atom:o - @angle:ca-n2-p2 @atom:ca @atom:n2 @atom:p2 - @angle:ca-n2-s @atom:ca @atom:n2 @atom:s - @angle:c-n2-c2 @atom:c @atom:n2 @atom:c2 - @angle:c-n2-c @atom:c @atom:n2 @atom:c - @angle:c-n2-ca @atom:c @atom:n2 @atom:ca - @angle:cc-n2-cl @atom:cc @atom:n2 @atom:cl - @angle:cc-n2-hn @atom:cc @atom:n2 @atom:hn - @angle:cc-n2-na @atom:cc @atom:n2 @atom:na - @angle:cc-n2-nh @atom:cc @atom:n2 @atom:nh - @angle:cd-n2-cl @atom:cd @atom:n2 @atom:cl - @angle:cd-n2-hn @atom:cd @atom:n2 @atom:hn - @angle:ce-n2-hn @atom:ce @atom:n2 @atom:hn - @angle:ce-n2-n @atom:ce @atom:n2 @atom:n - @angle:ce-n2-nh @atom:ce @atom:n2 @atom:nh - @angle:ce-n2-o @atom:ce @atom:n2 @atom:o - @angle:ce-n2-oh @atom:ce @atom:n2 @atom:oh - @angle:ce-n2-os @atom:ce @atom:n2 @atom:os - @angle:ce-n2-s @atom:ce @atom:n2 @atom:s - @angle:cf-n2-hn @atom:cf @atom:n2 @atom:hn - @angle:cf-n2-n @atom:cf @atom:n2 @atom:n - @angle:cf-n2-nh @atom:cf @atom:n2 @atom:nh - @angle:cf-n2-o @atom:cf @atom:n2 @atom:o - @angle:cf-n2-oh @atom:cf @atom:n2 @atom:oh - @angle:cf-n2-os @atom:cf @atom:n2 @atom:os - @angle:cf-n2-s @atom:cf @atom:n2 @atom:s - @angle:cl-n2-n1 @atom:cl @atom:n2 @atom:n1 - @angle:cl-n2-n2 @atom:cl @atom:n2 @atom:n2 - @angle:cl-n2-o @atom:cl @atom:n2 @atom:o - @angle:cl-n2-p2 @atom:cl @atom:n2 @atom:p2 - @angle:cl-n2-s @atom:cl @atom:n2 @atom:s - @angle:cx-n2-n2 @atom:cx @atom:n2 @atom:n2 - @angle:f-n2-n2 @atom:f @atom:n2 @atom:n2 - @angle:f-n2-o @atom:f @atom:n2 @atom:o - @angle:f-n2-p2 @atom:f @atom:n2 @atom:p2 - @angle:f-n2-s @atom:f @atom:n2 @atom:s - @angle:hn-n2-hn @atom:hn @atom:n2 @atom:hn - @angle:hn-n2-n1 @atom:hn @atom:n2 @atom:n1 - @angle:hn-n2-n2 @atom:hn @atom:n2 @atom:n2 - @angle:hn-n2-ne @atom:hn @atom:n2 @atom:ne - @angle:hn-n2-nf @atom:hn @atom:n2 @atom:nf - @angle:hn-n2-o @atom:hn @atom:n2 @atom:o - @angle:hn-n2-p2 @atom:hn @atom:n2 @atom:p2 - @angle:hn-n2-p4 @atom:hn @atom:n2 @atom:p4 - @angle:hn-n2-p5 @atom:hn @atom:n2 @atom:p5 - @angle:hn-n2-pe @atom:hn @atom:n2 @atom:pe - @angle:hn-n2-pf @atom:hn @atom:n2 @atom:pf - @angle:hn-n2-s2 @atom:hn @atom:n2 @atom:s2 - @angle:hn-n2-s4 @atom:hn @atom:n2 @atom:s4 - @angle:hn-n2-s @atom:hn @atom:n2 @atom:s - @angle:hn-n2-s6 @atom:hn @atom:n2 @atom:s6 - @angle:i-n2-n2 @atom:i @atom:n2 @atom:n2 - @angle:i-n2-o @atom:i @atom:n2 @atom:o - @angle:i-n2-p2 @atom:i @atom:n2 @atom:p2 - @angle:i-n2-s @atom:i @atom:n2 @atom:s - @angle:n1-n2-n1 @atom:n1 @atom:n2 @atom:n1 - @angle:n2-n2-n1 @atom:n2 @atom:n2 @atom:n1 - @angle:n2-n2-n2 @atom:n2 @atom:n2 @atom:n2 - @angle:n2-n2-n3 @atom:n2 @atom:n2 @atom:n3 - @angle:n2-n2-n4 @atom:n2 @atom:n2 @atom:n4 - @angle:n2-n2-na @atom:n2 @atom:n2 @atom:na - @angle:n2-n2-nh @atom:n2 @atom:n2 @atom:nh - @angle:n2-n2-no @atom:n2 @atom:n2 @atom:no - @angle:n2-n2-o @atom:n2 @atom:n2 @atom:o - @angle:n2-n2-oh @atom:n2 @atom:n2 @atom:oh - @angle:n2-n2-os @atom:n2 @atom:n2 @atom:os - @angle:n2-n2-p2 @atom:n2 @atom:n2 @atom:p2 - @angle:n2-n2-p3 @atom:n2 @atom:n2 @atom:p3 - @angle:n2-n2-p4 @atom:n2 @atom:n2 @atom:p4 - @angle:n2-n2-p5 @atom:n2 @atom:n2 @atom:p5 - @angle:n2-n2-s4 @atom:n2 @atom:n2 @atom:s4 - @angle:n2-n2-s6 @atom:n2 @atom:n2 @atom:s6 - @angle:n2-n2-s @atom:n2 @atom:n2 @atom:s - @angle:n2-n2-sh @atom:n2 @atom:n2 @atom:sh - @angle:n2-n2-ss @atom:n2 @atom:n2 @atom:ss - @angle:n3-n2-n3 @atom:n3 @atom:n2 @atom:n3 - @angle:n3-n2-o @atom:n3 @atom:n2 @atom:o - @angle:n3-n2-p2 @atom:n3 @atom:n2 @atom:p2 - @angle:n3-n2-s @atom:n3 @atom:n2 @atom:s - @angle:n4-n2-n4 @atom:n4 @atom:n2 @atom:n4 - @angle:n4-n2-o @atom:n4 @atom:n2 @atom:o - @angle:n4-n2-p2 @atom:n4 @atom:n2 @atom:p2 - @angle:n4-n2-s @atom:n4 @atom:n2 @atom:s - @angle:na-n2-na @atom:na @atom:n2 @atom:na - @angle:na-n2-o @atom:na @atom:n2 @atom:o - @angle:na-n2-p2 @atom:na @atom:n2 @atom:p2 - @angle:na-n2-s @atom:na @atom:n2 @atom:s - @angle:ne-n2-nh @atom:ne @atom:n2 @atom:nh - @angle:ne-n2-o @atom:ne @atom:n2 @atom:o - @angle:ne-n2-s @atom:ne @atom:n2 @atom:s - @angle:nf-n2-nh @atom:nf @atom:n2 @atom:nh - @angle:nf-n2-o @atom:nf @atom:n2 @atom:o - @angle:nf-n2-s @atom:nf @atom:n2 @atom:s - @angle:nh-n2-nh @atom:nh @atom:n2 @atom:nh - @angle:nh-n2-o @atom:nh @atom:n2 @atom:o - @angle:nh-n2-p2 @atom:nh @atom:n2 @atom:p2 - @angle:nh-n2-s @atom:nh @atom:n2 @atom:s - @angle:n-n2-n2 @atom:n @atom:n2 @atom:n2 - @angle:n-n2-o @atom:n @atom:n2 @atom:o - @angle:no-n2-no @atom:no @atom:n2 @atom:no - @angle:no-n2-o @atom:no @atom:n2 @atom:o - @angle:no-n2-p2 @atom:no @atom:n2 @atom:p2 - @angle:n-n2-p2 @atom:n @atom:n2 @atom:p2 - @angle:n-n2-s @atom:n @atom:n2 @atom:s - @angle:oh-n2-oh @atom:oh @atom:n2 @atom:oh - @angle:oh-n2-p2 @atom:oh @atom:n2 @atom:p2 - @angle:oh-n2-s @atom:oh @atom:n2 @atom:s - @angle:o-n2-o @atom:o @atom:n2 @atom:o - @angle:o-n2-oh @atom:o @atom:n2 @atom:oh - @angle:o-n2-os @atom:o @atom:n2 @atom:os - @angle:o-n2-p2 @atom:o @atom:n2 @atom:p2 - @angle:o-n2-p3 @atom:o @atom:n2 @atom:p3 - @angle:o-n2-p4 @atom:o @atom:n2 @atom:p4 - @angle:o-n2-p5 @atom:o @atom:n2 @atom:p5 - @angle:o-n2-pe @atom:o @atom:n2 @atom:pe - @angle:o-n2-pf @atom:o @atom:n2 @atom:pf - @angle:o-n2-s4 @atom:o @atom:n2 @atom:s4 - @angle:o-n2-s6 @atom:o @atom:n2 @atom:s6 - @angle:o-n2-s @atom:o @atom:n2 @atom:s - @angle:o-n2-sh @atom:o @atom:n2 @atom:sh - @angle:os-n2-os @atom:os @atom:n2 @atom:os - @angle:os-n2-p2 @atom:os @atom:n2 @atom:p2 - @angle:o-n2-ss @atom:o @atom:n2 @atom:ss - @angle:os-n2-s @atom:os @atom:n2 @atom:s - @angle:p2-n2-p2 @atom:p2 @atom:n2 @atom:p2 - @angle:p2-n2-p3 @atom:p2 @atom:n2 @atom:p3 - @angle:p2-n2-p4 @atom:p2 @atom:n2 @atom:p4 - @angle:p2-n2-p5 @atom:p2 @atom:n2 @atom:p5 - @angle:p2-n2-s4 @atom:p2 @atom:n2 @atom:s4 - @angle:p2-n2-s6 @atom:p2 @atom:n2 @atom:s6 - @angle:p2-n2-s @atom:p2 @atom:n2 @atom:s - @angle:p2-n2-sh @atom:p2 @atom:n2 @atom:sh - @angle:p2-n2-ss @atom:p2 @atom:n2 @atom:ss - @angle:p3-n2-p3 @atom:p3 @atom:n2 @atom:p3 - @angle:p3-n2-s @atom:p3 @atom:n2 @atom:s - @angle:p4-n2-s @atom:p4 @atom:n2 @atom:s - @angle:p5-n2-p5 @atom:p5 @atom:n2 @atom:p5 - @angle:p5-n2-s @atom:p5 @atom:n2 @atom:s - @angle:pe-n2-s @atom:pe @atom:n2 @atom:s - @angle:pf-n2-s @atom:pf @atom:n2 @atom:s - @angle:s4-n2-s4 @atom:s4 @atom:n2 @atom:s4 - @angle:s4-n2-s6 @atom:s4 @atom:n2 @atom:s6 - @angle:s6-n2-s6 @atom:s6 @atom:n2 @atom:s6 - @angle:sh-n2-sh @atom:sh @atom:n2 @atom:sh - @angle:sh-n2-ss @atom:sh @atom:n2 @atom:ss - @angle:s-n2-s @atom:s @atom:n2 @atom:s - @angle:s-n2-s4 @atom:s @atom:n2 @atom:s4 - @angle:s-n2-s6 @atom:s @atom:n2 @atom:s6 - @angle:s-n2-sh @atom:s @atom:n2 @atom:sh - @angle:s-n2-ss @atom:s @atom:n2 @atom:ss - @angle:ss-n2-ss @atom:ss @atom:n2 @atom:ss - @angle:br-n3-br @atom:br @atom:n3 @atom:br - @angle:br-n3-c3 @atom:br @atom:n3 @atom:c3 - @angle:c1-n3-c1 @atom:c1 @atom:n3 @atom:c1 - @angle:c1-n3-f @atom:c1 @atom:n3 @atom:f - @angle:c1-n3-hn @atom:c1 @atom:n3 @atom:hn - @angle:c1-n3-o @atom:c1 @atom:n3 @atom:o - @angle:c2-n3-c2 @atom:c2 @atom:n3 @atom:c2 - @angle:c2-n3-hn @atom:c2 @atom:n3 @atom:hn - @angle:c3-n3-c3 @atom:c3 @atom:n3 @atom:c3 - @angle:c3-n3-cl @atom:c3 @atom:n3 @atom:cl - @angle:c3-n3-cx @atom:c3 @atom:n3 @atom:cx - @angle:c3-n3-cy @atom:c3 @atom:n3 @atom:cy - @angle:c3-n3-f @atom:c3 @atom:n3 @atom:f - @angle:c3-n3-hn @atom:c3 @atom:n3 @atom:hn - @angle:c3-n3-i @atom:c3 @atom:n3 @atom:i - @angle:c3-n3-n2 @atom:c3 @atom:n3 @atom:n2 - @angle:c3-n3-n3 @atom:c3 @atom:n3 @atom:n3 - @angle:c3-n3-n4 @atom:c3 @atom:n3 @atom:n4 - @angle:c3-n3-n @atom:c3 @atom:n3 @atom:n - @angle:c3-n3-nh @atom:c3 @atom:n3 @atom:nh - @angle:c3-n3-no @atom:c3 @atom:n3 @atom:no - @angle:c3-n3-o @atom:c3 @atom:n3 @atom:o - @angle:c3-n3-oh @atom:c3 @atom:n3 @atom:oh - @angle:c3-n3-os @atom:c3 @atom:n3 @atom:os - @angle:c3-n3-p3 @atom:c3 @atom:n3 @atom:p3 - @angle:c3-n3-p5 @atom:c3 @atom:n3 @atom:p5 - @angle:c3-n3-s4 @atom:c3 @atom:n3 @atom:s4 - @angle:c3-n3-s6 @atom:c3 @atom:n3 @atom:s6 - @angle:c3-n3-s @atom:c3 @atom:n3 @atom:s - @angle:c3-n3-sh @atom:c3 @atom:n3 @atom:sh - @angle:c3-n3-ss @atom:c3 @atom:n3 @atom:ss - @angle:c3-n3-sy @atom:c3 @atom:n3 @atom:sy - @angle:cl-n3-cl @atom:cl @atom:n3 @atom:cl - @angle:cl-n3-hn @atom:cl @atom:n3 @atom:hn - @angle:cl-n3-n3 @atom:cl @atom:n3 @atom:n3 - @angle:cx-n3-cx @atom:cx @atom:n3 @atom:cx - @angle:cx-n3-hn @atom:cx @atom:n3 @atom:hn - @angle:cx-n3-p5 @atom:cx @atom:n3 @atom:p5 - @angle:cx-n3-py @atom:cx @atom:n3 @atom:py - @angle:cy-n3-cy @atom:cy @atom:n3 @atom:cy - @angle:cy-n3-hn @atom:cy @atom:n3 @atom:hn - @angle:f-n3-f @atom:f @atom:n3 @atom:f - @angle:f-n3-hn @atom:f @atom:n3 @atom:hn - @angle:hn-n3-hn @atom:hn @atom:n3 @atom:hn - @angle:hn-n3-i @atom:hn @atom:n3 @atom:i - @angle:hn-n3-n1 @atom:hn @atom:n3 @atom:n1 - @angle:hn-n3-n2 @atom:hn @atom:n3 @atom:n2 - @angle:hn-n3-n3 @atom:hn @atom:n3 @atom:n3 - @angle:hn-n3-n4 @atom:hn @atom:n3 @atom:n4 - @angle:hn-n3-n @atom:hn @atom:n3 @atom:n - @angle:hn-n3-na @atom:hn @atom:n3 @atom:na - @angle:hn-n3-nh @atom:hn @atom:n3 @atom:nh - @angle:hn-n3-no @atom:hn @atom:n3 @atom:no - @angle:hn-n3-o @atom:hn @atom:n3 @atom:o - @angle:hn-n3-oh @atom:hn @atom:n3 @atom:oh - @angle:hn-n3-os @atom:hn @atom:n3 @atom:os - @angle:hn-n3-p2 @atom:hn @atom:n3 @atom:p2 - @angle:hn-n3-p3 @atom:hn @atom:n3 @atom:p3 - @angle:hn-n3-p4 @atom:hn @atom:n3 @atom:p4 - @angle:hn-n3-p5 @atom:hn @atom:n3 @atom:p5 - @angle:hn-n3-s4 @atom:hn @atom:n3 @atom:s4 - @angle:hn-n3-s @atom:hn @atom:n3 @atom:s - @angle:hn-n3-s6 @atom:hn @atom:n3 @atom:s6 - @angle:hn-n3-sh @atom:hn @atom:n3 @atom:sh - @angle:hn-n3-ss @atom:hn @atom:n3 @atom:ss - @angle:hn-n3-sy @atom:hn @atom:n3 @atom:sy - @angle:i-n3-i @atom:i @atom:n3 @atom:i - @angle:n1-n3-n1 @atom:n1 @atom:n3 @atom:n1 - @angle:n2-n3-n2 @atom:n2 @atom:n3 @atom:n2 - @angle:n2-n3-o @atom:n2 @atom:n3 @atom:o - @angle:n3-n3-n3 @atom:n3 @atom:n3 @atom:n3 - @angle:n4-n3-n4 @atom:n4 @atom:n3 @atom:n4 - @angle:n4-n3-nh @atom:n4 @atom:n3 @atom:nh - @angle:na-n3-na @atom:na @atom:n3 @atom:na - @angle:nh-n3-nh @atom:nh @atom:n3 @atom:nh - @angle:n-n3-n @atom:n @atom:n3 @atom:n - @angle:no-n3-no @atom:no @atom:n3 @atom:no - @angle:oh-n3-oh @atom:oh @atom:n3 @atom:oh - @angle:o-n3-o @atom:o @atom:n3 @atom:o - @angle:o-n3-p2 @atom:o @atom:n3 @atom:p2 - @angle:o-n3-p4 @atom:o @atom:n3 @atom:p4 - @angle:o-n3-s4 @atom:o @atom:n3 @atom:s4 - @angle:o-n3-s6 @atom:o @atom:n3 @atom:s6 - @angle:o-n3-s @atom:o @atom:n3 @atom:s - @angle:os-n3-os @atom:os @atom:n3 @atom:os - @angle:p2-n3-p2 @atom:p2 @atom:n3 @atom:p2 - @angle:p3-n3-p3 @atom:p3 @atom:n3 @atom:p3 - @angle:p4-n3-p4 @atom:p4 @atom:n3 @atom:p4 - @angle:p5-n3-p5 @atom:p5 @atom:n3 @atom:p5 - @angle:s4-n3-s4 @atom:s4 @atom:n3 @atom:s4 - @angle:s4-n3-s6 @atom:s4 @atom:n3 @atom:s6 - @angle:s6-n3-s6 @atom:s6 @atom:n3 @atom:s6 - @angle:sh-n3-sh @atom:sh @atom:n3 @atom:sh - @angle:sh-n3-ss @atom:sh @atom:n3 @atom:ss - @angle:s-n3-s @atom:s @atom:n3 @atom:s - @angle:ss-n3-ss @atom:ss @atom:n3 @atom:ss - @angle:br-n4-br @atom:br @atom:n4 @atom:br - @angle:br-n4-hn @atom:br @atom:n4 @atom:hn - @angle:c1-n4-c1 @atom:c1 @atom:n4 @atom:c1 - @angle:c1-n4-hn @atom:c1 @atom:n4 @atom:hn - @angle:c2-n4-c2 @atom:c2 @atom:n4 @atom:c2 - @angle:c2-n4-c3 @atom:c2 @atom:n4 @atom:c3 - @angle:c2-n4-hn @atom:c2 @atom:n4 @atom:hn - @angle:c3-n4-c3 @atom:c3 @atom:n4 @atom:c3 - @angle:c3-n4-ca @atom:c3 @atom:n4 @atom:ca - @angle:c3-n4-cc @atom:c3 @atom:n4 @atom:cc - @angle:c3-n4-cl @atom:c3 @atom:n4 @atom:cl - @angle:c3-n4-hn @atom:c3 @atom:n4 @atom:hn - @angle:c3-n4-n3 @atom:c3 @atom:n4 @atom:n3 - @angle:c3-n4-n4 @atom:c3 @atom:n4 @atom:n4 - @angle:c3-n4-n @atom:c3 @atom:n4 @atom:n - @angle:c3-n4-nh @atom:c3 @atom:n4 @atom:nh - @angle:c3-n4-no @atom:c3 @atom:n4 @atom:no - @angle:c3-n4-o @atom:c3 @atom:n4 @atom:o - @angle:c3-n4-oh @atom:c3 @atom:n4 @atom:oh - @angle:c3-n4-os @atom:c3 @atom:n4 @atom:os - @angle:c3-n4-p2 @atom:c3 @atom:n4 @atom:p2 - @angle:c3-n4-p3 @atom:c3 @atom:n4 @atom:p3 - @angle:c3-n4-p5 @atom:c3 @atom:n4 @atom:p5 - @angle:c3-n4-s4 @atom:c3 @atom:n4 @atom:s4 - @angle:c3-n4-s6 @atom:c3 @atom:n4 @atom:s6 - @angle:c3-n4-s @atom:c3 @atom:n4 @atom:s - @angle:c3-n4-sh @atom:c3 @atom:n4 @atom:sh - @angle:c3-n4-ss @atom:c3 @atom:n4 @atom:ss - @angle:ca-n4-ca @atom:ca @atom:n4 @atom:ca - @angle:ca-n4-hn @atom:ca @atom:n4 @atom:hn - @angle:c-n4-c @atom:c @atom:n4 @atom:c - @angle:c-n4-hn @atom:c @atom:n4 @atom:hn - @angle:cl-n4-cl @atom:cl @atom:n4 @atom:cl - @angle:cl-n4-hn @atom:cl @atom:n4 @atom:hn - @angle:f-n4-f @atom:f @atom:n4 @atom:f - @angle:f-n4-hn @atom:f @atom:n4 @atom:hn - @angle:hn-n4-hn @atom:hn @atom:n4 @atom:hn - @angle:hn-n4-i @atom:hn @atom:n4 @atom:i - @angle:hn-n4-n1 @atom:hn @atom:n4 @atom:n1 - @angle:hn-n4-n2 @atom:hn @atom:n4 @atom:n2 - @angle:hn-n4-n3 @atom:hn @atom:n4 @atom:n3 - @angle:hn-n4-n4 @atom:hn @atom:n4 @atom:n4 - @angle:hn-n4-n @atom:hn @atom:n4 @atom:n - @angle:hn-n4-na @atom:hn @atom:n4 @atom:na - @angle:hn-n4-nh @atom:hn @atom:n4 @atom:nh - @angle:hn-n4-no @atom:hn @atom:n4 @atom:no - @angle:hn-n4-o @atom:hn @atom:n4 @atom:o - @angle:hn-n4-oh @atom:hn @atom:n4 @atom:oh - @angle:hn-n4-os @atom:hn @atom:n4 @atom:os - @angle:hn-n4-p2 @atom:hn @atom:n4 @atom:p2 - @angle:hn-n4-p3 @atom:hn @atom:n4 @atom:p3 - @angle:hn-n4-p4 @atom:hn @atom:n4 @atom:p4 - @angle:hn-n4-p5 @atom:hn @atom:n4 @atom:p5 - @angle:hn-n4-py @atom:hn @atom:n4 @atom:py - @angle:hn-n4-s4 @atom:hn @atom:n4 @atom:s4 - @angle:hn-n4-s @atom:hn @atom:n4 @atom:s - @angle:hn-n4-s6 @atom:hn @atom:n4 @atom:s6 - @angle:hn-n4-sh @atom:hn @atom:n4 @atom:sh - @angle:hn-n4-ss @atom:hn @atom:n4 @atom:ss - @angle:i-n4-i @atom:i @atom:n4 @atom:i - @angle:n1-n4-n1 @atom:n1 @atom:n4 @atom:n1 - @angle:n2-n4-n2 @atom:n2 @atom:n4 @atom:n2 - @angle:n3-n4-n3 @atom:n3 @atom:n4 @atom:n3 - @angle:n4-n4-n4 @atom:n4 @atom:n4 @atom:n4 - @angle:na-n4-na @atom:na @atom:n4 @atom:na - @angle:nh-n4-nh @atom:nh @atom:n4 @atom:nh - @angle:n-n4-n @atom:n @atom:n4 @atom:n - @angle:oh-n4-oh @atom:oh @atom:n4 @atom:oh - @angle:o-n4-o @atom:o @atom:n4 @atom:o - @angle:os-n4-os @atom:os @atom:n4 @atom:os - @angle:p2-n4-p2 @atom:p2 @atom:n4 @atom:p2 - @angle:p3-n4-p3 @atom:p3 @atom:n4 @atom:p3 - @angle:p5-n4-p5 @atom:p5 @atom:n4 @atom:p5 - @angle:py-n4-py @atom:py @atom:n4 @atom:py - @angle:s4-n4-s4 @atom:s4 @atom:n4 @atom:s4 - @angle:s6-n4-s6 @atom:s6 @atom:n4 @atom:s6 - @angle:sh-n4-sh @atom:sh @atom:n4 @atom:sh - @angle:s-n4-s @atom:s @atom:n4 @atom:s - @angle:ss-n4-ss @atom:ss @atom:n4 @atom:ss - @angle:br-na-br @atom:br @atom:na @atom:br - @angle:br-na-c2 @atom:br @atom:na @atom:c2 - @angle:br-na-ca @atom:br @atom:na @atom:ca - @angle:br-na-cc @atom:br @atom:na @atom:cc - @angle:br-na-cd @atom:br @atom:na @atom:cd - @angle:br-na-nc @atom:br @atom:na @atom:nc - @angle:br-na-nd @atom:br @atom:na @atom:nd - @angle:br-na-os @atom:br @atom:na @atom:os - @angle:br-na-p2 @atom:br @atom:na @atom:p2 - @angle:br-na-pc @atom:br @atom:na @atom:pc - @angle:br-na-pd @atom:br @atom:na @atom:pd - @angle:br-na-ss @atom:br @atom:na @atom:ss - @angle:c1-na-c1 @atom:c1 @atom:na @atom:c1 - @angle:c1-na-c2 @atom:c1 @atom:na @atom:c2 - @angle:c1-na-ca @atom:c1 @atom:na @atom:ca - @angle:c1-na-cc @atom:c1 @atom:na @atom:cc - @angle:c1-na-cd @atom:c1 @atom:na @atom:cd - @angle:c1-na-nc @atom:c1 @atom:na @atom:nc - @angle:c1-na-nd @atom:c1 @atom:na @atom:nd - @angle:c1-na-os @atom:c1 @atom:na @atom:os - @angle:c1-na-p2 @atom:c1 @atom:na @atom:p2 - @angle:c1-na-pc @atom:c1 @atom:na @atom:pc - @angle:c1-na-pd @atom:c1 @atom:na @atom:pd - @angle:c1-na-ss @atom:c1 @atom:na @atom:ss - @angle:c2-na-c2 @atom:c2 @atom:na @atom:c2 - @angle:c2-na-c3 @atom:c2 @atom:na @atom:c3 - @angle:c2-na-ca @atom:c2 @atom:na @atom:ca - @angle:c2-na-cc @atom:c2 @atom:na @atom:cc - @angle:c2-na-cd @atom:c2 @atom:na @atom:cd - @angle:c2-na-cl @atom:c2 @atom:na @atom:cl - @angle:c2-na-f @atom:c2 @atom:na @atom:f - @angle:c2-na-hn @atom:c2 @atom:na @atom:hn - @angle:c2-na-i @atom:c2 @atom:na @atom:i - @angle:c2-na-n1 @atom:c2 @atom:na @atom:n1 - @angle:c2-na-n2 @atom:c2 @atom:na @atom:n2 - @angle:c2-na-n3 @atom:c2 @atom:na @atom:n3 - @angle:c2-na-n4 @atom:c2 @atom:na @atom:n4 - @angle:c2-na-n @atom:c2 @atom:na @atom:n - @angle:c2-na-na @atom:c2 @atom:na @atom:na - @angle:c2-na-nc @atom:c2 @atom:na @atom:nc - @angle:c2-na-nd @atom:c2 @atom:na @atom:nd - @angle:c2-na-nh @atom:c2 @atom:na @atom:nh - @angle:c2-na-no @atom:c2 @atom:na @atom:no - @angle:c2-na-o @atom:c2 @atom:na @atom:o - @angle:c2-na-oh @atom:c2 @atom:na @atom:oh - @angle:c2-na-os @atom:c2 @atom:na @atom:os - @angle:c2-na-p2 @atom:c2 @atom:na @atom:p2 - @angle:c2-na-p3 @atom:c2 @atom:na @atom:p3 - @angle:c2-na-p4 @atom:c2 @atom:na @atom:p4 - @angle:c2-na-p5 @atom:c2 @atom:na @atom:p5 - @angle:c2-na-pc @atom:c2 @atom:na @atom:pc - @angle:c2-na-pd @atom:c2 @atom:na @atom:pd - @angle:c2-na-s4 @atom:c2 @atom:na @atom:s4 - @angle:c2-na-s6 @atom:c2 @atom:na @atom:s6 - @angle:c2-na-s @atom:c2 @atom:na @atom:s - @angle:c2-na-sh @atom:c2 @atom:na @atom:sh - @angle:c2-na-ss @atom:c2 @atom:na @atom:ss - @angle:c3-na-c3 @atom:c3 @atom:na @atom:c3 - @angle:c3-na-ca @atom:c3 @atom:na @atom:ca - @angle:c3-na-cc @atom:c3 @atom:na @atom:cc - @angle:c3-na-cd @atom:c3 @atom:na @atom:cd - @angle:c3-na-cp @atom:c3 @atom:na @atom:cp - @angle:c3-na-n2 @atom:c3 @atom:na @atom:n2 - @angle:c3-na-n @atom:c3 @atom:na @atom:n - @angle:c3-na-nc @atom:c3 @atom:na @atom:nc - @angle:c3-na-nd @atom:c3 @atom:na @atom:nd - @angle:c3-na-os @atom:c3 @atom:na @atom:os - @angle:c3-na-p2 @atom:c3 @atom:na @atom:p2 - @angle:c3-na-pc @atom:c3 @atom:na @atom:pc - @angle:c3-na-pd @atom:c3 @atom:na @atom:pd - @angle:c3-na-sh @atom:c3 @atom:na @atom:sh - @angle:c3-na-ss @atom:c3 @atom:na @atom:ss - @angle:ca-na-ca @atom:ca @atom:na @atom:ca - @angle:ca-na-cc @atom:ca @atom:na @atom:cc - @angle:ca-na-cd @atom:ca @atom:na @atom:cd - @angle:ca-na-cl @atom:ca @atom:na @atom:cl - @angle:ca-na-cp @atom:ca @atom:na @atom:cp - @angle:ca-na-cx @atom:ca @atom:na @atom:cx - @angle:ca-na-f @atom:ca @atom:na @atom:f - @angle:ca-na-hn @atom:ca @atom:na @atom:hn - @angle:ca-na-i @atom:ca @atom:na @atom:i - @angle:ca-na-n2 @atom:ca @atom:na @atom:n2 - @angle:ca-na-n4 @atom:ca @atom:na @atom:n4 - @angle:ca-na-n @atom:ca @atom:na @atom:n - @angle:ca-na-na @atom:ca @atom:na @atom:na - @angle:ca-na-nb @atom:ca @atom:na @atom:nb - @angle:ca-na-nc @atom:ca @atom:na @atom:nc - @angle:ca-na-nd @atom:ca @atom:na @atom:nd - @angle:ca-na-nh @atom:ca @atom:na @atom:nh - @angle:ca-na-o @atom:ca @atom:na @atom:o - @angle:ca-na-oh @atom:ca @atom:na @atom:oh - @angle:ca-na-os @atom:ca @atom:na @atom:os - @angle:ca-na-p2 @atom:ca @atom:na @atom:p2 - @angle:ca-na-p3 @atom:ca @atom:na @atom:p3 - @angle:ca-na-p4 @atom:ca @atom:na @atom:p4 - @angle:ca-na-p5 @atom:ca @atom:na @atom:p5 - @angle:ca-na-pc @atom:ca @atom:na @atom:pc - @angle:ca-na-pd @atom:ca @atom:na @atom:pd - @angle:ca-na-py @atom:ca @atom:na @atom:py - @angle:ca-na-s4 @atom:ca @atom:na @atom:s4 - @angle:ca-na-s6 @atom:ca @atom:na @atom:s6 - @angle:ca-na-s @atom:ca @atom:na @atom:s - @angle:ca-na-sh @atom:ca @atom:na @atom:sh - @angle:ca-na-ss @atom:ca @atom:na @atom:ss - @angle:cc-na-cc @atom:cc @atom:na @atom:cc - @angle:cc-na-cd @atom:cc @atom:na @atom:cd - @angle:cc-na-ce @atom:cc @atom:na @atom:ce - @angle:cc-na-cl @atom:cc @atom:na @atom:cl - @angle:cc-na-f @atom:cc @atom:na @atom:f - @angle:cc-na-hn @atom:cc @atom:na @atom:hn - @angle:cc-na-i @atom:cc @atom:na @atom:i - @angle:cc-na-n2 @atom:cc @atom:na @atom:n2 - @angle:cc-na-n4 @atom:cc @atom:na @atom:n4 - @angle:cc-na-n @atom:cc @atom:na @atom:n - @angle:cc-na-na @atom:cc @atom:na @atom:na - @angle:cc-na-nc @atom:cc @atom:na @atom:nc - @angle:cc-na-nd @atom:cc @atom:na @atom:nd - @angle:cc-na-nh @atom:cc @atom:na @atom:nh - @angle:cc-na-no @atom:cc @atom:na @atom:no - @angle:cc-na-o @atom:cc @atom:na @atom:o - @angle:cc-na-oh @atom:cc @atom:na @atom:oh - @angle:cc-na-os @atom:cc @atom:na @atom:os - @angle:cc-na-p2 @atom:cc @atom:na @atom:p2 - @angle:cc-na-p3 @atom:cc @atom:na @atom:p3 - @angle:cc-na-p4 @atom:cc @atom:na @atom:p4 - @angle:cc-na-p5 @atom:cc @atom:na @atom:p5 - @angle:cc-na-s4 @atom:cc @atom:na @atom:s4 - @angle:cc-na-s6 @atom:cc @atom:na @atom:s6 - @angle:cc-na-s @atom:cc @atom:na @atom:s - @angle:cc-na-sh @atom:cc @atom:na @atom:sh - @angle:cc-na-ss @atom:cc @atom:na @atom:ss - @angle:cd-na-cd @atom:cd @atom:na @atom:cd - @angle:cd-na-cl @atom:cd @atom:na @atom:cl - @angle:cd-na-f @atom:cd @atom:na @atom:f - @angle:cd-na-hn @atom:cd @atom:na @atom:hn - @angle:cd-na-i @atom:cd @atom:na @atom:i - @angle:cd-na-n2 @atom:cd @atom:na @atom:n2 - @angle:cd-na-n4 @atom:cd @atom:na @atom:n4 - @angle:cd-na-n @atom:cd @atom:na @atom:n - @angle:cd-na-na @atom:cd @atom:na @atom:na - @angle:cd-na-nc @atom:cd @atom:na @atom:nc - @angle:cd-na-nd @atom:cd @atom:na @atom:nd - @angle:cd-na-nh @atom:cd @atom:na @atom:nh - @angle:cd-na-no @atom:cd @atom:na @atom:no - @angle:cd-na-o @atom:cd @atom:na @atom:o - @angle:cd-na-oh @atom:cd @atom:na @atom:oh - @angle:cd-na-os @atom:cd @atom:na @atom:os - @angle:cd-na-p2 @atom:cd @atom:na @atom:p2 - @angle:cd-na-p3 @atom:cd @atom:na @atom:p3 - @angle:cd-na-p4 @atom:cd @atom:na @atom:p4 - @angle:cd-na-p5 @atom:cd @atom:na @atom:p5 - @angle:cd-na-s4 @atom:cd @atom:na @atom:s4 - @angle:cd-na-s6 @atom:cd @atom:na @atom:s6 - @angle:cd-na-s @atom:cd @atom:na @atom:s - @angle:cd-na-sh @atom:cd @atom:na @atom:sh - @angle:cd-na-ss @atom:cd @atom:na @atom:ss - @angle:cl-na-cl @atom:cl @atom:na @atom:cl - @angle:cl-na-nc @atom:cl @atom:na @atom:nc - @angle:cl-na-nd @atom:cl @atom:na @atom:nd - @angle:cl-na-os @atom:cl @atom:na @atom:os - @angle:cl-na-p2 @atom:cl @atom:na @atom:p2 - @angle:cl-na-pc @atom:cl @atom:na @atom:pc - @angle:cl-na-pd @atom:cl @atom:na @atom:pd - @angle:cl-na-ss @atom:cl @atom:na @atom:ss - @angle:f-na-f @atom:f @atom:na @atom:f - @angle:f-na-nc @atom:f @atom:na @atom:nc - @angle:f-na-nd @atom:f @atom:na @atom:nd - @angle:f-na-os @atom:f @atom:na @atom:os - @angle:f-na-p2 @atom:f @atom:na @atom:p2 - @angle:f-na-pc @atom:f @atom:na @atom:pc - @angle:f-na-pd @atom:f @atom:na @atom:pd - @angle:f-na-ss @atom:f @atom:na @atom:ss - @angle:hn-na-hn @atom:hn @atom:na @atom:hn - @angle:hn-na-n @atom:hn @atom:na @atom:n - @angle:hn-na-nc @atom:hn @atom:na @atom:nc - @angle:hn-na-nd @atom:hn @atom:na @atom:nd - @angle:hn-na-os @atom:hn @atom:na @atom:os - @angle:hn-na-p2 @atom:hn @atom:na @atom:p2 - @angle:hn-na-pc @atom:hn @atom:na @atom:pc - @angle:hn-na-pd @atom:hn @atom:na @atom:pd - @angle:hn-na-ss @atom:hn @atom:na @atom:ss - @angle:i-na-i @atom:i @atom:na @atom:i - @angle:i-na-nc @atom:i @atom:na @atom:nc - @angle:i-na-nd @atom:i @atom:na @atom:nd - @angle:i-na-os @atom:i @atom:na @atom:os - @angle:i-na-p2 @atom:i @atom:na @atom:p2 - @angle:i-na-pc @atom:i @atom:na @atom:pc - @angle:i-na-pd @atom:i @atom:na @atom:pd - @angle:i-na-ss @atom:i @atom:na @atom:ss - @angle:n2-na-n2 @atom:n2 @atom:na @atom:n2 - @angle:n2-na-nc @atom:n2 @atom:na @atom:nc - @angle:n2-na-nd @atom:n2 @atom:na @atom:nd - @angle:n2-na-os @atom:n2 @atom:na @atom:os - @angle:n2-na-p2 @atom:n2 @atom:na @atom:p2 - @angle:n2-na-pc @atom:n2 @atom:na @atom:pc - @angle:n2-na-pd @atom:n2 @atom:na @atom:pd - @angle:n2-na-ss @atom:n2 @atom:na @atom:ss - @angle:n3-na-n3 @atom:n3 @atom:na @atom:n3 - @angle:n4-na-n4 @atom:n4 @atom:na @atom:n4 - @angle:n4-na-nc @atom:n4 @atom:na @atom:nc - @angle:n4-na-nd @atom:n4 @atom:na @atom:nd - @angle:n4-na-os @atom:n4 @atom:na @atom:os - @angle:n4-na-p2 @atom:n4 @atom:na @atom:p2 - @angle:n4-na-pc @atom:n4 @atom:na @atom:pc - @angle:n4-na-pd @atom:n4 @atom:na @atom:pd - @angle:na-na-na @atom:na @atom:na @atom:na - @angle:na-na-nc @atom:na @atom:na @atom:nc - @angle:na-na-nd @atom:na @atom:na @atom:nd - @angle:na-na-os @atom:na @atom:na @atom:os - @angle:na-na-p2 @atom:na @atom:na @atom:p2 - @angle:na-na-pc @atom:na @atom:na @atom:pc - @angle:na-na-pd @atom:na @atom:na @atom:pd - @angle:na-na-ss @atom:na @atom:na @atom:ss - @angle:nc-na-nc @atom:nc @atom:na @atom:nc - @angle:nc-na-nd @atom:nc @atom:na @atom:nd - @angle:nc-na-nh @atom:nc @atom:na @atom:nh - @angle:nc-na-no @atom:nc @atom:na @atom:no - @angle:nc-na-o @atom:nc @atom:na @atom:o - @angle:nc-na-oh @atom:nc @atom:na @atom:oh - @angle:nc-na-os @atom:nc @atom:na @atom:os - @angle:nc-na-p2 @atom:nc @atom:na @atom:p2 - @angle:nc-na-p3 @atom:nc @atom:na @atom:p3 - @angle:nc-na-p4 @atom:nc @atom:na @atom:p4 - @angle:nc-na-p5 @atom:nc @atom:na @atom:p5 - @angle:nc-na-pc @atom:nc @atom:na @atom:pc - @angle:nc-na-s4 @atom:nc @atom:na @atom:s4 - @angle:nc-na-s6 @atom:nc @atom:na @atom:s6 - @angle:nc-na-s @atom:nc @atom:na @atom:s - @angle:nc-na-sh @atom:nc @atom:na @atom:sh - @angle:nc-na-ss @atom:nc @atom:na @atom:ss - @angle:nd-na-nd @atom:nd @atom:na @atom:nd - @angle:nd-na-nh @atom:nd @atom:na @atom:nh - @angle:nd-na-no @atom:nd @atom:na @atom:no - @angle:nd-na-o @atom:nd @atom:na @atom:o - @angle:nd-na-oh @atom:nd @atom:na @atom:oh - @angle:nd-na-os @atom:nd @atom:na @atom:os - @angle:nd-na-p2 @atom:nd @atom:na @atom:p2 - @angle:nd-na-p3 @atom:nd @atom:na @atom:p3 - @angle:nd-na-p4 @atom:nd @atom:na @atom:p4 - @angle:nd-na-p5 @atom:nd @atom:na @atom:p5 - @angle:nd-na-pd @atom:nd @atom:na @atom:pd - @angle:nd-na-s4 @atom:nd @atom:na @atom:s4 - @angle:nd-na-s6 @atom:nd @atom:na @atom:s6 - @angle:nd-na-s @atom:nd @atom:na @atom:s - @angle:nd-na-sh @atom:nd @atom:na @atom:sh - @angle:nd-na-ss @atom:nd @atom:na @atom:ss - @angle:nh-na-nh @atom:nh @atom:na @atom:nh - @angle:nh-na-os @atom:nh @atom:na @atom:os - @angle:nh-na-p2 @atom:nh @atom:na @atom:p2 - @angle:nh-na-pc @atom:nh @atom:na @atom:pc - @angle:nh-na-pd @atom:nh @atom:na @atom:pd - @angle:nh-na-ss @atom:nh @atom:na @atom:ss - @angle:n-na-n @atom:n @atom:na @atom:n - @angle:n-na-nc @atom:n @atom:na @atom:nc - @angle:n-na-nd @atom:n @atom:na @atom:nd - @angle:no-na-no @atom:no @atom:na @atom:no - @angle:no-na-os @atom:no @atom:na @atom:os - @angle:no-na-pc @atom:no @atom:na @atom:pc - @angle:no-na-pd @atom:no @atom:na @atom:pd - @angle:n-na-os @atom:n @atom:na @atom:os - @angle:no-na-ss @atom:no @atom:na @atom:ss - @angle:n-na-p2 @atom:n @atom:na @atom:p2 - @angle:n-na-pc @atom:n @atom:na @atom:pc - @angle:n-na-pd @atom:n @atom:na @atom:pd - @angle:n-na-ss @atom:n @atom:na @atom:ss - @angle:oh-na-oh @atom:oh @atom:na @atom:oh - @angle:oh-na-p2 @atom:oh @atom:na @atom:p2 - @angle:oh-na-pc @atom:oh @atom:na @atom:pc - @angle:oh-na-pd @atom:oh @atom:na @atom:pd - @angle:oh-na-ss @atom:oh @atom:na @atom:ss - @angle:o-na-o @atom:o @atom:na @atom:o - @angle:o-na-os @atom:o @atom:na @atom:os - @angle:o-na-p2 @atom:o @atom:na @atom:p2 - @angle:o-na-pc @atom:o @atom:na @atom:pc - @angle:o-na-pd @atom:o @atom:na @atom:pd - @angle:os-na-os @atom:os @atom:na @atom:os - @angle:os-na-p2 @atom:os @atom:na @atom:p2 - @angle:os-na-p3 @atom:os @atom:na @atom:p3 - @angle:os-na-p5 @atom:os @atom:na @atom:p5 - @angle:os-na-pc @atom:os @atom:na @atom:pc - @angle:os-na-pd @atom:os @atom:na @atom:pd - @angle:os-na-s4 @atom:os @atom:na @atom:s4 - @angle:os-na-s6 @atom:os @atom:na @atom:s6 - @angle:os-na-ss @atom:os @atom:na @atom:ss - @angle:p2-na-p2 @atom:p2 @atom:na @atom:p2 - @angle:p2-na-p3 @atom:p2 @atom:na @atom:p3 - @angle:p2-na-p5 @atom:p2 @atom:na @atom:p5 - @angle:p2-na-pc @atom:p2 @atom:na @atom:pc - @angle:p2-na-pd @atom:p2 @atom:na @atom:pd - @angle:p2-na-s4 @atom:p2 @atom:na @atom:s4 - @angle:p2-na-s6 @atom:p2 @atom:na @atom:s6 - @angle:p2-na-s @atom:p2 @atom:na @atom:s - @angle:p2-na-sh @atom:p2 @atom:na @atom:sh - @angle:p2-na-ss @atom:p2 @atom:na @atom:ss - @angle:p3-na-p3 @atom:p3 @atom:na @atom:p3 - @angle:p3-na-pc @atom:p3 @atom:na @atom:pc - @angle:p3-na-pd @atom:p3 @atom:na @atom:pd - @angle:p5-na-p5 @atom:p5 @atom:na @atom:p5 - @angle:p5-na-pc @atom:p5 @atom:na @atom:pc - @angle:p5-na-pd @atom:p5 @atom:na @atom:pd - @angle:p5-na-ss @atom:p5 @atom:na @atom:ss - @angle:pc-na-pc @atom:pc @atom:na @atom:pc - @angle:pc-na-s4 @atom:pc @atom:na @atom:s4 - @angle:pc-na-s6 @atom:pc @atom:na @atom:s6 - @angle:pc-na-s @atom:pc @atom:na @atom:s - @angle:pc-na-sh @atom:pc @atom:na @atom:sh - @angle:pc-na-ss @atom:pc @atom:na @atom:ss - @angle:pd-na-pd @atom:pd @atom:na @atom:pd - @angle:pd-na-s4 @atom:pd @atom:na @atom:s4 - @angle:pd-na-s6 @atom:pd @atom:na @atom:s6 - @angle:pd-na-s @atom:pd @atom:na @atom:s - @angle:pd-na-sh @atom:pd @atom:na @atom:sh - @angle:pd-na-ss @atom:pd @atom:na @atom:ss - @angle:py-na-py @atom:py @atom:na @atom:py - @angle:s4-na-s4 @atom:s4 @atom:na @atom:s4 - @angle:s4-na-s6 @atom:s4 @atom:na @atom:s6 - @angle:s4-na-ss @atom:s4 @atom:na @atom:ss - @angle:s6-na-s6 @atom:s6 @atom:na @atom:s6 - @angle:s6-na-ss @atom:s6 @atom:na @atom:ss - @angle:sh-na-sh @atom:sh @atom:na @atom:sh - @angle:sh-na-ss @atom:sh @atom:na @atom:ss - @angle:s-na-s @atom:s @atom:na @atom:s - @angle:s-na-ss @atom:s @atom:na @atom:ss - @angle:ss-na-ss @atom:ss @atom:na @atom:ss - @angle:sy-na-sy @atom:sy @atom:na @atom:sy - @angle:ca-nb-ca @atom:ca @atom:nb @atom:ca - @angle:ca-nb-cp @atom:ca @atom:nb @atom:cp - @angle:ca-nb-cq @atom:ca @atom:nb @atom:cq - @angle:ca-nb-nb @atom:ca @atom:nb @atom:nb - @angle:cp-nb-nb @atom:cp @atom:nb @atom:nb - @angle:nb-nb-nb @atom:nb @atom:nb @atom:nb - @angle:br-n-br @atom:br @atom:n @atom:br - @angle:br-n-c @atom:br @atom:n @atom:c - @angle:br-n-ca @atom:br @atom:n @atom:ca - @angle:br-n-cc @atom:br @atom:n @atom:cc - @angle:br-n-cd @atom:br @atom:n @atom:cd - @angle:c1-n-c1 @atom:c1 @atom:n @atom:c1 - @angle:c1-n-ca @atom:c1 @atom:n @atom:ca - @angle:c1-n-cc @atom:c1 @atom:n @atom:cc - @angle:c1-n-cd @atom:c1 @atom:n @atom:cd - @angle:c2-n-c2 @atom:c2 @atom:n @atom:c2 - @angle:c2-n-c3 @atom:c2 @atom:n @atom:c3 - @angle:c2-n-ca @atom:c2 @atom:n @atom:ca - @angle:c2-n-cc @atom:c2 @atom:n @atom:cc - @angle:c2-n-cd @atom:c2 @atom:n @atom:cd - @angle:c2-n-hn @atom:c2 @atom:n @atom:hn - @angle:c3-n-c3 @atom:c3 @atom:n @atom:c3 - @angle:c3-n-ca @atom:c3 @atom:n @atom:ca - @angle:c3-n-cc @atom:c3 @atom:n @atom:cc - @angle:c3-n-cd @atom:c3 @atom:n @atom:cd - @angle:c3-n-cy @atom:c3 @atom:n @atom:cy - @angle:c3-n-hn @atom:c3 @atom:n @atom:hn - @angle:c3-n-n2 @atom:c3 @atom:n @atom:n2 - @angle:c3-n-n @atom:c3 @atom:n @atom:n - @angle:c3-n-nc @atom:c3 @atom:n @atom:nc - @angle:c3-n-nd @atom:c3 @atom:n @atom:nd - @angle:c3-n-oh @atom:c3 @atom:n @atom:oh - @angle:c3-n-os @atom:c3 @atom:n @atom:os - @angle:c3-n-sy @atom:c3 @atom:n @atom:sy - @angle:ca-n-ca @atom:ca @atom:n @atom:ca - @angle:ca-n-cc @atom:ca @atom:n @atom:cc - @angle:ca-n-cd @atom:ca @atom:n @atom:cd - @angle:ca-n-cl @atom:ca @atom:n @atom:cl - @angle:ca-n-f @atom:ca @atom:n @atom:f - @angle:ca-n-hn @atom:ca @atom:n @atom:hn - @angle:ca-n-i @atom:ca @atom:n @atom:i - @angle:ca-n-n2 @atom:ca @atom:n @atom:n2 - @angle:ca-n-n4 @atom:ca @atom:n @atom:n4 - @angle:ca-n-n @atom:ca @atom:n @atom:n - @angle:ca-n-na @atom:ca @atom:n @atom:na - @angle:ca-n-nc @atom:ca @atom:n @atom:nc - @angle:ca-n-nd @atom:ca @atom:n @atom:nd - @angle:ca-n-nh @atom:ca @atom:n @atom:nh - @angle:ca-n-p2 @atom:ca @atom:n @atom:p2 - @angle:ca-n-p3 @atom:ca @atom:n @atom:p3 - @angle:ca-n-s4 @atom:ca @atom:n @atom:s4 - @angle:ca-n-s6 @atom:ca @atom:n @atom:s6 - @angle:ca-n-ss @atom:ca @atom:n @atom:ss - @angle:c-n-c1 @atom:c @atom:n @atom:c1 - @angle:c-n-c2 @atom:c @atom:n @atom:c2 - @angle:c-n-c3 @atom:c @atom:n @atom:c3 - @angle:c3-nc-cd @atom:c3 @atom:nc @atom:cd - @angle:c-n-c @atom:c @atom:n @atom:c - @angle:c-n-ca @atom:c @atom:n @atom:ca - @angle:ca-nc-ca @atom:ca @atom:nc @atom:ca - @angle:ca-nc-cd @atom:ca @atom:nc @atom:cd - @angle:ca-nc-n @atom:ca @atom:nc @atom:n - @angle:ca-nc-na @atom:ca @atom:nc @atom:na - @angle:ca-nc-os @atom:ca @atom:nc @atom:os - @angle:ca-nc-ss @atom:ca @atom:nc @atom:ss - @angle:c-n-cc @atom:c @atom:n @atom:cc - @angle:c-nc-ca @atom:c @atom:nc @atom:ca - @angle:cc-n-cc @atom:cc @atom:n @atom:cc - @angle:cc-nc-cc @atom:cc @atom:nc @atom:cc - @angle:cc-nc-cd @atom:cc @atom:nc @atom:cd - @angle:c-nc-cd @atom:c @atom:nc @atom:cd - @angle:cc-n-cl @atom:cc @atom:n @atom:cl - @angle:cc-nc-na @atom:cc @atom:nc @atom:na - @angle:cc-nc-nd @atom:cc @atom:nc @atom:nd - @angle:c-n-cd @atom:c @atom:n @atom:cd - @angle:cd-nc-cd @atom:cd @atom:nc @atom:cd - @angle:cd-nc-n @atom:cd @atom:nc @atom:n - @angle:cd-nc-na @atom:cd @atom:nc @atom:na - @angle:cd-nc-nc @atom:cd @atom:nc @atom:nc - @angle:cd-nc-os @atom:cd @atom:nc @atom:os - @angle:cd-nc-ss @atom:cd @atom:nc @atom:ss - @angle:c-n-ce @atom:c @atom:n @atom:ce - @angle:cc-n-f @atom:cc @atom:n @atom:f - @angle:cc-n-hn @atom:cc @atom:n @atom:hn - @angle:cc-n-i @atom:cc @atom:n @atom:i - @angle:c-n-cl @atom:c @atom:n @atom:cl - @angle:cc-n-n2 @atom:cc @atom:n @atom:n2 - @angle:cc-n-n @atom:cc @atom:n @atom:n - @angle:cc-n-na @atom:cc @atom:n @atom:na - @angle:cc-n-nc @atom:cc @atom:n @atom:nc - @angle:cc-n-nh @atom:cc @atom:n @atom:nh - @angle:cc-n-no @atom:cc @atom:n @atom:no - @angle:cc-n-o @atom:cc @atom:n @atom:o - @angle:cc-n-oh @atom:cc @atom:n @atom:oh - @angle:cc-n-os @atom:cc @atom:n @atom:os - @angle:cc-n-p2 @atom:cc @atom:n @atom:p2 - @angle:cc-n-p3 @atom:cc @atom:n @atom:p3 - @angle:cc-n-p5 @atom:cc @atom:n @atom:p5 - @angle:cc-n-s4 @atom:cc @atom:n @atom:s4 - @angle:cc-n-s6 @atom:cc @atom:n @atom:s6 - @angle:cc-n-s @atom:cc @atom:n @atom:s - @angle:cc-n-sh @atom:cc @atom:n @atom:sh - @angle:cc-n-ss @atom:cc @atom:n @atom:ss - @angle:c-n-cx @atom:c @atom:n @atom:cx - @angle:c-n-cy @atom:c @atom:n @atom:cy - @angle:cd-n-cd @atom:cd @atom:n @atom:cd - @angle:cd-n-cl @atom:cd @atom:n @atom:cl - @angle:cd-n-f @atom:cd @atom:n @atom:f - @angle:cd-n-hn @atom:cd @atom:n @atom:hn - @angle:cd-n-i @atom:cd @atom:n @atom:i - @angle:cd-n-n2 @atom:cd @atom:n @atom:n2 - @angle:cd-n-n @atom:cd @atom:n @atom:n - @angle:cd-n-na @atom:cd @atom:n @atom:na - @angle:cd-n-nd @atom:cd @atom:n @atom:nd - @angle:cd-n-nh @atom:cd @atom:n @atom:nh - @angle:cd-n-no @atom:cd @atom:n @atom:no - @angle:cd-n-o @atom:cd @atom:n @atom:o - @angle:cd-n-oh @atom:cd @atom:n @atom:oh - @angle:cd-n-os @atom:cd @atom:n @atom:os - @angle:cd-n-p2 @atom:cd @atom:n @atom:p2 - @angle:cd-n-p3 @atom:cd @atom:n @atom:p3 - @angle:cd-n-p5 @atom:cd @atom:n @atom:p5 - @angle:cd-n-s4 @atom:cd @atom:n @atom:s4 - @angle:cd-n-s6 @atom:cd @atom:n @atom:s6 - @angle:cd-n-s @atom:cd @atom:n @atom:s - @angle:cd-n-sh @atom:cd @atom:n @atom:sh - @angle:cd-n-ss @atom:cd @atom:n @atom:ss - @angle:ce-n-cy @atom:ce @atom:n @atom:cy - @angle:c-n-f @atom:c @atom:n @atom:f - @angle:cf-n-cy @atom:cf @atom:n @atom:cy - @angle:c-n-hn @atom:c @atom:n @atom:hn - @angle:c-n-i @atom:c @atom:n @atom:i - @angle:cl-n-cl @atom:cl @atom:n @atom:cl - @angle:c-n-n2 @atom:c @atom:n @atom:n2 - @angle:c-n-n3 @atom:c @atom:n @atom:n3 - @angle:c-n-n4 @atom:c @atom:n @atom:n4 - @angle:c-n-n @atom:c @atom:n @atom:n - @angle:c-n-na @atom:c @atom:n @atom:na - @angle:na-nc-nd @atom:na @atom:nc @atom:nd - @angle:c-n-nc @atom:c @atom:n @atom:nc - @angle:nc-nc-nd @atom:nc @atom:nc @atom:nd - @angle:c-n-nd @atom:c @atom:n @atom:nd - @angle:nd-nc-os @atom:nd @atom:nc @atom:os - @angle:c-n-nh @atom:c @atom:n @atom:nh - @angle:c-n-no @atom:c @atom:n @atom:no - @angle:c-n-o @atom:c @atom:n @atom:o - @angle:c-n-oh @atom:c @atom:n @atom:oh - @angle:c-n-os @atom:c @atom:n @atom:os - @angle:c-n-p2 @atom:c @atom:n @atom:p2 - @angle:c-n-p3 @atom:c @atom:n @atom:p3 - @angle:c-n-p4 @atom:c @atom:n @atom:p4 - @angle:c-n-p5 @atom:c @atom:n @atom:p5 - @angle:c-n-pc @atom:c @atom:n @atom:pc - @angle:c-n-pd @atom:c @atom:n @atom:pd - @angle:c-n-s4 @atom:c @atom:n @atom:s4 - @angle:c-n-s6 @atom:c @atom:n @atom:s6 - @angle:c-n-s @atom:c @atom:n @atom:s - @angle:c-n-sh @atom:c @atom:n @atom:sh - @angle:c-n-ss @atom:c @atom:n @atom:ss - @angle:c-n-sy @atom:c @atom:n @atom:sy - @angle:cx-n-hn @atom:cx @atom:n @atom:hn - @angle:cx-n-os @atom:cx @atom:n @atom:os - @angle:cy-n-hn @atom:cy @atom:n @atom:hn - @angle:c3-nd-cc @atom:c3 @atom:nd @atom:cc - @angle:ca-nd-ca @atom:ca @atom:nd @atom:ca - @angle:ca-nd-cc @atom:ca @atom:nd @atom:cc - @angle:ca-nd-n @atom:ca @atom:nd @atom:n - @angle:ca-nd-na @atom:ca @atom:nd @atom:na - @angle:ca-nd-nc @atom:ca @atom:nd @atom:nc - @angle:ca-nd-os @atom:ca @atom:nd @atom:os - @angle:ca-nd-ss @atom:ca @atom:nd @atom:ss - @angle:c-nd-ca @atom:c @atom:nd @atom:ca - @angle:c-nd-cc @atom:c @atom:nd @atom:cc - @angle:cc-nd-cc @atom:cc @atom:nd @atom:cc - @angle:cc-nd-cd @atom:cc @atom:nd @atom:cd - @angle:cc-nd-n @atom:cc @atom:nd @atom:n - @angle:cc-nd-na @atom:cc @atom:nd @atom:na - @angle:cc-nd-nd @atom:cc @atom:nd @atom:nd - @angle:cc-nd-os @atom:cc @atom:nd @atom:os - @angle:cc-nd-ss @atom:cc @atom:nd @atom:ss - @angle:cd-nd-cd @atom:cd @atom:nd @atom:cd - @angle:cd-nd-na @atom:cd @atom:nd @atom:na - @angle:cd-nd-nc @atom:cd @atom:nd @atom:nc - @angle:na-nd-nc @atom:na @atom:nd @atom:nc - @angle:nc-nd-nd @atom:nc @atom:nd @atom:nd - @angle:nc-nd-os @atom:nc @atom:nd @atom:os - @angle:c1-ne-ca @atom:c1 @atom:ne @atom:ca - @angle:c1-ne-cg @atom:c1 @atom:ne @atom:cg - @angle:c2-ne-ca @atom:c2 @atom:ne @atom:ca - @angle:c2-ne-ce @atom:c2 @atom:ne @atom:ce - @angle:c2-ne-cg @atom:c2 @atom:ne @atom:cg - @angle:c2-ne-n2 @atom:c2 @atom:ne @atom:n2 - @angle:c2-ne-ne @atom:c2 @atom:ne @atom:ne - @angle:c2-ne-p2 @atom:c2 @atom:ne @atom:p2 - @angle:c2-ne-pe @atom:c2 @atom:ne @atom:pe - @angle:c2-ne-px @atom:c2 @atom:ne @atom:px - @angle:c2-ne-py @atom:c2 @atom:ne @atom:py - @angle:c2-ne-sx @atom:c2 @atom:ne @atom:sx - @angle:c2-ne-sy @atom:c2 @atom:ne @atom:sy - @angle:ca-ne-cf @atom:ca @atom:ne @atom:cf - @angle:ca-ne-n2 @atom:ca @atom:ne @atom:n2 - @angle:ca-ne-nf @atom:ca @atom:ne @atom:nf - @angle:ca-ne-o @atom:ca @atom:ne @atom:o - @angle:ca-ne-p2 @atom:ca @atom:ne @atom:p2 - @angle:ca-ne-s @atom:ca @atom:ne @atom:s - @angle:c-ne-c2 @atom:c @atom:ne @atom:c2 - @angle:ce-ne-n2 @atom:ce @atom:ne @atom:n2 - @angle:ce-ne-o @atom:ce @atom:ne @atom:o - @angle:ce-ne-p2 @atom:ce @atom:ne @atom:p2 - @angle:ce-ne-s @atom:ce @atom:ne @atom:s - @angle:cg-ne-n1 @atom:cg @atom:ne @atom:n1 - @angle:cg-ne-n2 @atom:cg @atom:ne @atom:n2 - @angle:cg-ne-o @atom:cg @atom:ne @atom:o - @angle:cg-ne-p2 @atom:cg @atom:ne @atom:p2 - @angle:cg-ne-s @atom:cg @atom:ne @atom:s - @angle:c-ne-sy @atom:c @atom:ne @atom:sy - @angle:n2-ne-n2 @atom:n2 @atom:ne @atom:n2 - @angle:n2-ne-ne @atom:n2 @atom:ne @atom:ne - @angle:n2-ne-o @atom:n2 @atom:ne @atom:o - @angle:n2-ne-p2 @atom:n2 @atom:ne @atom:p2 - @angle:n2-ne-pe @atom:n2 @atom:ne @atom:pe - @angle:n2-ne-px @atom:n2 @atom:ne @atom:px - @angle:n2-ne-py @atom:n2 @atom:ne @atom:py - @angle:n2-ne-s @atom:n2 @atom:ne @atom:s - @angle:n2-ne-sx @atom:n2 @atom:ne @atom:sx - @angle:n2-ne-sy @atom:n2 @atom:ne @atom:sy - @angle:ne-ne-o @atom:ne @atom:ne @atom:o - @angle:ne-ne-p2 @atom:ne @atom:ne @atom:p2 - @angle:ne-ne-s @atom:ne @atom:ne @atom:s - @angle:o-ne-o @atom:o @atom:ne @atom:o - @angle:o-ne-pe @atom:o @atom:ne @atom:pe - @angle:o-ne-px @atom:o @atom:ne @atom:px - @angle:o-ne-py @atom:o @atom:ne @atom:py - @angle:o-ne-s @atom:o @atom:ne @atom:s - @angle:o-ne-sx @atom:o @atom:ne @atom:sx - @angle:o-ne-sy @atom:o @atom:ne @atom:sy - @angle:p2-ne-pe @atom:p2 @atom:ne @atom:pe - @angle:p2-ne-px @atom:p2 @atom:ne @atom:px - @angle:p2-ne-py @atom:p2 @atom:ne @atom:py - @angle:p2-ne-sx @atom:p2 @atom:ne @atom:sx - @angle:p2-ne-sy @atom:p2 @atom:ne @atom:sy - @angle:pe-ne-s @atom:pe @atom:ne @atom:s - @angle:px-ne-s @atom:px @atom:ne @atom:s - @angle:py-ne-s @atom:py @atom:ne @atom:s - @angle:s-ne-s @atom:s @atom:ne @atom:s - @angle:s-ne-sx @atom:s @atom:ne @atom:sx - @angle:s-ne-sy @atom:s @atom:ne @atom:sy - @angle:c1-nf-ca @atom:c1 @atom:nf @atom:ca - @angle:c1-nf-ch @atom:c1 @atom:nf @atom:ch - @angle:c2-nf-ca @atom:c2 @atom:nf @atom:ca - @angle:c2-nf-cf @atom:c2 @atom:nf @atom:cf - @angle:c2-nf-n2 @atom:c2 @atom:nf @atom:n2 - @angle:c2-nf-nf @atom:c2 @atom:nf @atom:nf - @angle:c2-nf-p2 @atom:c2 @atom:nf @atom:p2 - @angle:c2-nf-pf @atom:c2 @atom:nf @atom:pf - @angle:c2-nf-px @atom:c2 @atom:nf @atom:px - @angle:c2-nf-py @atom:c2 @atom:nf @atom:py - @angle:c2-nf-sx @atom:c2 @atom:nf @atom:sx - @angle:c2-nf-sy @atom:c2 @atom:nf @atom:sy - @angle:ca-nf-ce @atom:ca @atom:nf @atom:ce - @angle:ca-nf-n2 @atom:ca @atom:nf @atom:n2 - @angle:ca-nf-ne @atom:ca @atom:nf @atom:ne - @angle:ca-nf-o @atom:ca @atom:nf @atom:o - @angle:ca-nf-p2 @atom:ca @atom:nf @atom:p2 - @angle:ca-nf-s @atom:ca @atom:nf @atom:s - @angle:c-nf-c2 @atom:c @atom:nf @atom:c2 - @angle:cf-nf-n2 @atom:cf @atom:nf @atom:n2 - @angle:cf-nf-o @atom:cf @atom:nf @atom:o - @angle:cf-nf-p2 @atom:cf @atom:nf @atom:p2 - @angle:cf-nf-s @atom:cf @atom:nf @atom:s - @angle:ch-nf-n1 @atom:ch @atom:nf @atom:n1 - @angle:ch-nf-n2 @atom:ch @atom:nf @atom:n2 - @angle:ch-nf-o @atom:ch @atom:nf @atom:o - @angle:ch-nf-p2 @atom:ch @atom:nf @atom:p2 - @angle:ch-nf-s @atom:ch @atom:nf @atom:s - @angle:f-n-f @atom:f @atom:n @atom:f - @angle:n2-nf-n2 @atom:n2 @atom:nf @atom:n2 - @angle:n2-nf-nf @atom:n2 @atom:nf @atom:nf - @angle:n2-nf-o @atom:n2 @atom:nf @atom:o - @angle:n2-nf-p2 @atom:n2 @atom:nf @atom:p2 - @angle:n2-nf-pf @atom:n2 @atom:nf @atom:pf - @angle:n2-nf-px @atom:n2 @atom:nf @atom:px - @angle:n2-nf-py @atom:n2 @atom:nf @atom:py - @angle:n2-nf-s @atom:n2 @atom:nf @atom:s - @angle:n2-nf-sx @atom:n2 @atom:nf @atom:sx - @angle:n2-nf-sy @atom:n2 @atom:nf @atom:sy - @angle:nf-nf-o @atom:nf @atom:nf @atom:o - @angle:nf-nf-p2 @atom:nf @atom:nf @atom:p2 - @angle:nf-nf-s @atom:nf @atom:nf @atom:s - @angle:o-nf-o @atom:o @atom:nf @atom:o - @angle:o-nf-pf @atom:o @atom:nf @atom:pf - @angle:o-nf-px @atom:o @atom:nf @atom:px - @angle:o-nf-py @atom:o @atom:nf @atom:py - @angle:o-nf-s @atom:o @atom:nf @atom:s - @angle:o-nf-sx @atom:o @atom:nf @atom:sx - @angle:o-nf-sy @atom:o @atom:nf @atom:sy - @angle:p2-nf-pf @atom:p2 @atom:nf @atom:pf - @angle:p2-nf-px @atom:p2 @atom:nf @atom:px - @angle:p2-nf-py @atom:p2 @atom:nf @atom:py - @angle:p2-nf-sx @atom:p2 @atom:nf @atom:sx - @angle:p2-nf-sy @atom:p2 @atom:nf @atom:sy - @angle:pf-nf-s @atom:pf @atom:nf @atom:s - @angle:px-nf-s @atom:px @atom:nf @atom:s - @angle:py-nf-s @atom:py @atom:nf @atom:s - @angle:s-nf-s @atom:s @atom:nf @atom:s - @angle:s-nf-sx @atom:s @atom:nf @atom:sx - @angle:s-nf-sy @atom:s @atom:nf @atom:sy - @angle:br-nh-br @atom:br @atom:nh @atom:br - @angle:br-nh-ca @atom:br @atom:nh @atom:ca - @angle:br-nh-hn @atom:br @atom:nh @atom:hn - @angle:c1-nh-c1 @atom:c1 @atom:nh @atom:c1 - @angle:c1-nh-c2 @atom:c1 @atom:nh @atom:c2 - @angle:c1-nh-ca @atom:c1 @atom:nh @atom:ca - @angle:c1-nh-hn @atom:c1 @atom:nh @atom:hn - @angle:c2-nh-c2 @atom:c2 @atom:nh @atom:c2 - @angle:c2-nh-c3 @atom:c2 @atom:nh @atom:c3 - @angle:c2-nh-ca @atom:c2 @atom:nh @atom:ca - @angle:c2-nh-cc @atom:c2 @atom:nh @atom:cc - @angle:c2-nh-cd @atom:c2 @atom:nh @atom:cd - @angle:c2-nh-cx @atom:c2 @atom:nh @atom:cx - @angle:c2-nh-hn @atom:c2 @atom:nh @atom:hn - @angle:c2-nh-n2 @atom:c2 @atom:nh @atom:n2 - @angle:c2-nh-n3 @atom:c2 @atom:nh @atom:n3 - @angle:c2-nh-no @atom:c2 @atom:nh @atom:no - @angle:c2-nh-oh @atom:c2 @atom:nh @atom:oh - @angle:c2-nh-os @atom:c2 @atom:nh @atom:os - @angle:c2-nh-sy @atom:c2 @atom:nh @atom:sy - @angle:c3-nh-c3 @atom:c3 @atom:nh @atom:c3 - @angle:c3-nh-ca @atom:c3 @atom:nh @atom:ca - @angle:c3-nh-cc @atom:c3 @atom:nh @atom:cc - @angle:c3-nh-cd @atom:c3 @atom:nh @atom:cd - @angle:c3-nh-cf @atom:c3 @atom:nh @atom:cf - @angle:c3-nh-cz @atom:c3 @atom:nh @atom:cz - @angle:c3-nh-hn @atom:c3 @atom:nh @atom:hn - @angle:c3-nh-n2 @atom:c3 @atom:nh @atom:n2 - @angle:c3-nh-n @atom:c3 @atom:nh @atom:n - @angle:c3-nh-na @atom:c3 @atom:nh @atom:na - @angle:c3-nh-p2 @atom:c3 @atom:nh @atom:p2 - @angle:c3-nh-sy @atom:c3 @atom:nh @atom:sy - @angle:ca-nh-ca @atom:ca @atom:nh @atom:ca - @angle:ca-nh-cc @atom:ca @atom:nh @atom:cc - @angle:ca-nh-cd @atom:ca @atom:nh @atom:cd - @angle:ca-nh-cl @atom:ca @atom:nh @atom:cl - @angle:ca-nh-cx @atom:ca @atom:nh @atom:cx - @angle:ca-nh-f @atom:ca @atom:nh @atom:f - @angle:ca-nh-hn @atom:ca @atom:nh @atom:hn - @angle:ca-nh-i @atom:ca @atom:nh @atom:i - @angle:ca-nh-n1 @atom:ca @atom:nh @atom:n1 - @angle:ca-nh-n2 @atom:ca @atom:nh @atom:n2 - @angle:ca-nh-n3 @atom:ca @atom:nh @atom:n3 - @angle:ca-nh-n4 @atom:ca @atom:nh @atom:n4 - @angle:ca-nh-n @atom:ca @atom:nh @atom:n - @angle:ca-nh-na @atom:ca @atom:nh @atom:na - @angle:ca-nh-nh @atom:ca @atom:nh @atom:nh - @angle:ca-nh-no @atom:ca @atom:nh @atom:no - @angle:ca-nh-o @atom:ca @atom:nh @atom:o - @angle:ca-nh-oh @atom:ca @atom:nh @atom:oh - @angle:ca-nh-os @atom:ca @atom:nh @atom:os - @angle:ca-nh-p2 @atom:ca @atom:nh @atom:p2 - @angle:ca-nh-p3 @atom:ca @atom:nh @atom:p3 - @angle:ca-nh-p4 @atom:ca @atom:nh @atom:p4 - @angle:ca-nh-p5 @atom:ca @atom:nh @atom:p5 - @angle:ca-nh-s4 @atom:ca @atom:nh @atom:s4 - @angle:ca-nh-s6 @atom:ca @atom:nh @atom:s6 - @angle:ca-nh-s @atom:ca @atom:nh @atom:s - @angle:ca-nh-sh @atom:ca @atom:nh @atom:sh - @angle:ca-nh-ss @atom:ca @atom:nh @atom:ss - @angle:ca-nh-sy @atom:ca @atom:nh @atom:sy - @angle:cc-nh-cx @atom:cc @atom:nh @atom:cx - @angle:cc-nh-hn @atom:cc @atom:nh @atom:hn - @angle:cc-nh-n2 @atom:cc @atom:nh @atom:n2 - @angle:cc-nh-sy @atom:cc @atom:nh @atom:sy - @angle:cd-nh-cx @atom:cd @atom:nh @atom:cx - @angle:cd-nh-hn @atom:cd @atom:nh @atom:hn - @angle:ce-nh-hn @atom:ce @atom:nh @atom:hn - @angle:ce-nh-o @atom:ce @atom:nh @atom:o - @angle:ce-nh-sy @atom:ce @atom:nh @atom:sy - @angle:cf-nh-hn @atom:cf @atom:nh @atom:hn - @angle:cf-nh-o @atom:cf @atom:nh @atom:o - @angle:cl-nh-cl @atom:cl @atom:nh @atom:cl - @angle:cl-nh-hn @atom:cl @atom:nh @atom:hn - @angle:cx-nh-cx @atom:cx @atom:nh @atom:cx - @angle:cx-nh-hn @atom:cx @atom:nh @atom:hn - @angle:cz-nh-hn @atom:cz @atom:nh @atom:hn - @angle:f-nh-f @atom:f @atom:nh @atom:f - @angle:f-nh-hn @atom:f @atom:nh @atom:hn - @angle:hn-nh-hn @atom:hn @atom:nh @atom:hn - @angle:hn-nh-i @atom:hn @atom:nh @atom:i - @angle:hn-nh-n1 @atom:hn @atom:nh @atom:n1 - @angle:hn-nh-n2 @atom:hn @atom:nh @atom:n2 - @angle:hn-nh-n3 @atom:hn @atom:nh @atom:n3 - @angle:hn-nh-n4 @atom:hn @atom:nh @atom:n4 - @angle:hn-nh-n @atom:hn @atom:nh @atom:n - @angle:hn-nh-na @atom:hn @atom:nh @atom:na - @angle:hn-nh-nh @atom:hn @atom:nh @atom:nh - @angle:hn-nh-no @atom:hn @atom:nh @atom:no - @angle:hn-nh-o @atom:hn @atom:nh @atom:o - @angle:hn-nh-oh @atom:hn @atom:nh @atom:oh - @angle:hn-nh-os @atom:hn @atom:nh @atom:os - @angle:hn-nh-p2 @atom:hn @atom:nh @atom:p2 - @angle:hn-nh-p3 @atom:hn @atom:nh @atom:p3 - @angle:hn-nh-p4 @atom:hn @atom:nh @atom:p4 - @angle:hn-nh-p5 @atom:hn @atom:nh @atom:p5 - @angle:hn-nh-s4 @atom:hn @atom:nh @atom:s4 - @angle:hn-nh-s @atom:hn @atom:nh @atom:s - @angle:hn-nh-s6 @atom:hn @atom:nh @atom:s6 - @angle:hn-nh-sh @atom:hn @atom:nh @atom:sh - @angle:hn-nh-ss @atom:hn @atom:nh @atom:ss - @angle:hn-nh-sy @atom:hn @atom:nh @atom:sy - @angle:i-nh-i @atom:i @atom:nh @atom:i - @angle:n1-nh-n1 @atom:n1 @atom:nh @atom:n1 - @angle:n2-nh-n2 @atom:n2 @atom:nh @atom:n2 - @angle:n2-nh-n3 @atom:n2 @atom:nh @atom:n3 - @angle:n2-nh-o @atom:n2 @atom:nh @atom:o - @angle:n3-nh-n3 @atom:n3 @atom:nh @atom:n3 - @angle:n4-nh-n4 @atom:n4 @atom:nh @atom:n4 - @angle:na-nh-na @atom:na @atom:nh @atom:na - @angle:hn-n-hn @atom:hn @atom:n @atom:hn - @angle:nh-nh-nh @atom:nh @atom:nh @atom:nh - @angle:hn-n-i @atom:hn @atom:n @atom:i - @angle:hn-n-n2 @atom:hn @atom:n @atom:n2 - @angle:hn-n-n3 @atom:hn @atom:n @atom:n3 - @angle:hn-n-n4 @atom:hn @atom:n @atom:n4 - @angle:hn-n-n @atom:hn @atom:n @atom:n - @angle:hn-n-na @atom:hn @atom:n @atom:na - @angle:hn-n-nc @atom:hn @atom:n @atom:nc - @angle:hn-n-nh @atom:hn @atom:n @atom:nh - @angle:hn-n-no @atom:hn @atom:n @atom:no - @angle:hn-n-o @atom:hn @atom:n @atom:o - @angle:n-nh-o @atom:n @atom:nh @atom:o - @angle:hn-n-oh @atom:hn @atom:n @atom:oh - @angle:no-nh-no @atom:no @atom:nh @atom:no - @angle:hn-n-os @atom:hn @atom:n @atom:os - @angle:hn-n-p2 @atom:hn @atom:n @atom:p2 - @angle:hn-n-p3 @atom:hn @atom:n @atom:p3 - @angle:hn-n-p4 @atom:hn @atom:n @atom:p4 - @angle:hn-n-p5 @atom:hn @atom:n @atom:p5 - @angle:hn-n-s4 @atom:hn @atom:n @atom:s4 - @angle:hn-n-s @atom:hn @atom:n @atom:s - @angle:hn-n-s6 @atom:hn @atom:n @atom:s6 - @angle:hn-n-sh @atom:hn @atom:n @atom:sh - @angle:hn-n-ss @atom:hn @atom:n @atom:ss - @angle:hn-n-sy @atom:hn @atom:n @atom:sy - @angle:oh-nh-oh @atom:oh @atom:nh @atom:oh - @angle:o-nh-o @atom:o @atom:nh @atom:o - @angle:os-nh-os @atom:os @atom:nh @atom:os - @angle:p2-nh-p2 @atom:p2 @atom:nh @atom:p2 - @angle:p3-nh-p3 @atom:p3 @atom:nh @atom:p3 - @angle:p5-nh-p5 @atom:p5 @atom:nh @atom:p5 - @angle:s4-nh-s4 @atom:s4 @atom:nh @atom:s4 - @angle:s6-nh-s6 @atom:s6 @atom:nh @atom:s6 - @angle:sh-nh-sh @atom:sh @atom:nh @atom:sh - @angle:s-nh-s @atom:s @atom:nh @atom:s - @angle:ss-nh-ss @atom:ss @atom:nh @atom:ss - @angle:i-n-i @atom:i @atom:n @atom:i - @angle:n2-n-n2 @atom:n2 @atom:n @atom:n2 - @angle:n3-n-n3 @atom:n3 @atom:n @atom:n3 - @angle:n4-n-n4 @atom:n4 @atom:n @atom:n4 - @angle:na-n-na @atom:na @atom:n @atom:na - @angle:nc-n-nc @atom:nc @atom:n @atom:nc - @angle:nc-n-p2 @atom:nc @atom:n @atom:p2 - @angle:nc-n-pc @atom:nc @atom:n @atom:pc - @angle:nd-n-nd @atom:nd @atom:n @atom:nd - @angle:nd-n-p2 @atom:nd @atom:n @atom:p2 - @angle:nd-n-pd @atom:nd @atom:n @atom:pd - @angle:nh-n-nh @atom:nh @atom:n @atom:nh - @angle:n-n-n @atom:n @atom:n @atom:n - @angle:no-n-no @atom:no @atom:n @atom:no - @angle:br-no-o @atom:br @atom:no @atom:o - @angle:c1-no-o @atom:c1 @atom:no @atom:o - @angle:c2-no-o @atom:c2 @atom:no @atom:o - @angle:c3-no-o @atom:c3 @atom:no @atom:o - @angle:ca-no-o @atom:ca @atom:no @atom:o - @angle:cc-no-o @atom:cc @atom:no @atom:o - @angle:cl-no-o @atom:cl @atom:no @atom:o - @angle:c-no-o @atom:c @atom:no @atom:o - @angle:hn-no-o @atom:hn @atom:no @atom:o - @angle:oh-n-oh @atom:oh @atom:n @atom:oh - @angle:i-no-o @atom:i @atom:no @atom:o - @angle:n1-no-o @atom:n1 @atom:no @atom:o - @angle:n2-no-o @atom:n2 @atom:no @atom:o - @angle:n3-no-o @atom:n3 @atom:no @atom:o - @angle:n4-no-o @atom:n4 @atom:no @atom:o - @angle:na-no-o @atom:na @atom:no @atom:o - @angle:nh-no-o @atom:nh @atom:no @atom:o - @angle:n-no-o @atom:n @atom:no @atom:o - @angle:no-no-o @atom:no @atom:no @atom:o - @angle:o-n-o @atom:o @atom:n @atom:o - @angle:o-no-o @atom:o @atom:no @atom:o - @angle:o-no-oh @atom:o @atom:no @atom:oh - @angle:o-no-os @atom:o @atom:no @atom:os - @angle:o-no-p2 @atom:o @atom:no @atom:p2 - @angle:o-no-p3 @atom:o @atom:no @atom:p3 - @angle:o-no-p4 @atom:o @atom:no @atom:p4 - @angle:o-no-p5 @atom:o @atom:no @atom:p5 - @angle:o-no-s4 @atom:o @atom:no @atom:s4 - @angle:o-no-s6 @atom:o @atom:no @atom:s6 - @angle:o-no-s @atom:o @atom:no @atom:s - @angle:o-no-sh @atom:o @atom:no @atom:sh - @angle:o-no-ss @atom:o @atom:no @atom:ss - @angle:os-n-os @atom:os @atom:n @atom:os - @angle:p2-n-p2 @atom:p2 @atom:n @atom:p2 - @angle:p3-n-p3 @atom:p3 @atom:n @atom:p3 - @angle:p4-n-p4 @atom:p4 @atom:n @atom:p4 - @angle:p5-n-p5 @atom:p5 @atom:n @atom:p5 - @angle:pc-n-pc @atom:pc @atom:n @atom:pc - @angle:pd-n-pd @atom:pd @atom:n @atom:pd - @angle:s4-n-s4 @atom:s4 @atom:n @atom:s4 - @angle:s6-n-s6 @atom:s6 @atom:n @atom:s6 - @angle:sh-n-sh @atom:sh @atom:n @atom:sh - @angle:s-n-s @atom:s @atom:n @atom:s - @angle:ss-n-ss @atom:ss @atom:n @atom:ss - @angle:br-oh-ho @atom:br @atom:oh @atom:ho - @angle:c1-oh-ho @atom:c1 @atom:oh @atom:ho - @angle:c2-oh-ho @atom:c2 @atom:oh @atom:ho - @angle:c3-oh-ho @atom:c3 @atom:oh @atom:ho - @angle:ca-oh-ho @atom:ca @atom:oh @atom:ho - @angle:cc-oh-ho @atom:cc @atom:oh @atom:ho - @angle:cd-oh-ho @atom:cd @atom:oh @atom:ho - @angle:ce-oh-ho @atom:ce @atom:oh @atom:ho - @angle:cf-oh-ho @atom:cf @atom:oh @atom:ho - @angle:c-oh-ho @atom:c @atom:oh @atom:ho - @angle:cl-oh-ho @atom:cl @atom:oh @atom:ho - @angle:cx-oh-ho @atom:cx @atom:oh @atom:ho - @angle:cy-oh-ho @atom:cy @atom:oh @atom:ho - @angle:f-oh-ho @atom:f @atom:oh @atom:ho - @angle:ho-oh-ho @atom:ho @atom:oh @atom:ho - @angle:ho-oh-i @atom:ho @atom:oh @atom:i - @angle:ho-oh-n1 @atom:ho @atom:oh @atom:n1 - @angle:ho-oh-n2 @atom:ho @atom:oh @atom:n2 - @angle:ho-oh-n3 @atom:ho @atom:oh @atom:n3 - @angle:ho-oh-n4 @atom:ho @atom:oh @atom:n4 - @angle:ho-oh-n @atom:ho @atom:oh @atom:n - @angle:ho-oh-na @atom:ho @atom:oh @atom:na - @angle:ho-oh-nh @atom:ho @atom:oh @atom:nh - @angle:ho-oh-no @atom:ho @atom:oh @atom:no - @angle:ho-oh-o @atom:ho @atom:oh @atom:o - @angle:ho-oh-oh @atom:ho @atom:oh @atom:oh - @angle:ho-oh-os @atom:ho @atom:oh @atom:os - @angle:ho-oh-p2 @atom:ho @atom:oh @atom:p2 - @angle:ho-oh-p3 @atom:ho @atom:oh @atom:p3 - @angle:ho-oh-p4 @atom:ho @atom:oh @atom:p4 - @angle:ho-oh-p5 @atom:ho @atom:oh @atom:p5 - @angle:ho-oh-py @atom:ho @atom:oh @atom:py - @angle:ho-oh-s4 @atom:ho @atom:oh @atom:s4 - @angle:ho-oh-s @atom:ho @atom:oh @atom:s - @angle:ho-oh-s6 @atom:ho @atom:oh @atom:s6 - @angle:ho-oh-sh @atom:ho @atom:oh @atom:sh - @angle:ho-oh-ss @atom:ho @atom:oh @atom:ss - @angle:ho-oh-sy @atom:ho @atom:oh @atom:sy - @angle:br-os-br @atom:br @atom:os @atom:br - @angle:c1-os-c1 @atom:c1 @atom:os @atom:c1 - @angle:c1-os-c3 @atom:c1 @atom:os @atom:c3 - @angle:c2-os-c2 @atom:c2 @atom:os @atom:c2 - @angle:c2-os-c3 @atom:c2 @atom:os @atom:c3 - @angle:c2-os-ca @atom:c2 @atom:os @atom:ca - @angle:c2-os-n2 @atom:c2 @atom:os @atom:n2 - @angle:c2-os-na @atom:c2 @atom:os @atom:na - @angle:c2-os-os @atom:c2 @atom:os @atom:os - @angle:c2-os-p5 @atom:c2 @atom:os @atom:p5 - @angle:c2-os-ss @atom:c2 @atom:os @atom:ss - @angle:c3-os-c3 @atom:c3 @atom:os @atom:c3 - @angle:c3-os-ca @atom:c3 @atom:os @atom:ca - @angle:c3-os-cc @atom:c3 @atom:os @atom:cc - @angle:c3-os-cd @atom:c3 @atom:os @atom:cd - @angle:c3-os-ce @atom:c3 @atom:os @atom:ce - @angle:c3-os-cf @atom:c3 @atom:os @atom:cf - @angle:c3-os-cl @atom:c3 @atom:os @atom:cl - @angle:c3-os-cy @atom:c3 @atom:os @atom:cy - @angle:c3-os-i @atom:c3 @atom:os @atom:i - @angle:c3-os-n1 @atom:c3 @atom:os @atom:n1 - @angle:c3-os-n2 @atom:c3 @atom:os @atom:n2 - @angle:c3-os-n3 @atom:c3 @atom:os @atom:n3 - @angle:c3-os-n4 @atom:c3 @atom:os @atom:n4 - @angle:c3-os-n @atom:c3 @atom:os @atom:n - @angle:c3-os-na @atom:c3 @atom:os @atom:na - @angle:c3-os-nc @atom:c3 @atom:os @atom:nc - @angle:c3-os-nd @atom:c3 @atom:os @atom:nd - @angle:c3-os-nh @atom:c3 @atom:os @atom:nh - @angle:c3-os-no @atom:c3 @atom:os @atom:no - @angle:c3-os-o @atom:c3 @atom:os @atom:o - @angle:c3-os-oh @atom:c3 @atom:os @atom:oh - @angle:c3-os-os @atom:c3 @atom:os @atom:os - @angle:c3-os-p2 @atom:c3 @atom:os @atom:p2 - @angle:c3-os-p3 @atom:c3 @atom:os @atom:p3 - @angle:c3-os-p4 @atom:c3 @atom:os @atom:p4 - @angle:c3-os-p5 @atom:c3 @atom:os @atom:p5 - @angle:c3-os-py @atom:c3 @atom:os @atom:py - @angle:c3-os-s4 @atom:c3 @atom:os @atom:s4 - @angle:c3-os-s6 @atom:c3 @atom:os @atom:s6 - @angle:c3-os-s @atom:c3 @atom:os @atom:s - @angle:c3-os-sh @atom:c3 @atom:os @atom:sh - @angle:c3-os-ss @atom:c3 @atom:os @atom:ss - @angle:ca-os-ca @atom:ca @atom:os @atom:ca - @angle:ca-os-cc @atom:ca @atom:os @atom:cc - @angle:ca-os-cd @atom:ca @atom:os @atom:cd - @angle:ca-os-n3 @atom:ca @atom:os @atom:n3 - @angle:ca-os-na @atom:ca @atom:os @atom:na - @angle:ca-os-nc @atom:ca @atom:os @atom:nc - @angle:ca-os-nd @atom:ca @atom:os @atom:nd - @angle:ca-os-p5 @atom:ca @atom:os @atom:p5 - @angle:ca-os-s6 @atom:ca @atom:os @atom:s6 - @angle:c-os-c2 @atom:c @atom:os @atom:c2 - @angle:c-os-c3 @atom:c @atom:os @atom:c3 - @angle:c-os-c @atom:c @atom:os @atom:c - @angle:c-os-ca @atom:c @atom:os @atom:ca - @angle:c-os-cc @atom:c @atom:os @atom:cc - @angle:cc-os-cc @atom:cc @atom:os @atom:cc - @angle:cc-os-cd @atom:cc @atom:os @atom:cd - @angle:c-os-cd @atom:c @atom:os @atom:cd - @angle:cc-os-na @atom:cc @atom:os @atom:na - @angle:cc-os-nc @atom:cc @atom:os @atom:nc - @angle:cc-os-os @atom:cc @atom:os @atom:os - @angle:cc-os-ss @atom:cc @atom:os @atom:ss - @angle:c-os-cy @atom:c @atom:os @atom:cy - @angle:cd-os-cd @atom:cd @atom:os @atom:cd - @angle:cd-os-na @atom:cd @atom:os @atom:na - @angle:cd-os-nd @atom:cd @atom:os @atom:nd - @angle:cd-os-os @atom:cd @atom:os @atom:os - @angle:cd-os-ss @atom:cd @atom:os @atom:ss - @angle:cl-os-cl @atom:cl @atom:os @atom:cl - @angle:c-os-n2 @atom:c @atom:os @atom:n2 - @angle:c-os-n @atom:c @atom:os @atom:n - @angle:c-os-oh @atom:c @atom:os @atom:oh - @angle:c-os-os @atom:c @atom:os @atom:os - @angle:c-os-p5 @atom:c @atom:os @atom:p5 - @angle:c-os-sy @atom:c @atom:os @atom:sy - @angle:cx-os-cx @atom:cx @atom:os @atom:cx - @angle:cx-os-n @atom:cx @atom:os @atom:n - @angle:cx-os-os @atom:cx @atom:os @atom:os - @angle:cy-os-cy @atom:cy @atom:os @atom:cy - @angle:f-os-f @atom:f @atom:os @atom:f - @angle:f-os-os @atom:f @atom:os @atom:os - @angle:i-os-i @atom:i @atom:os @atom:i - @angle:n1-os-n1 @atom:n1 @atom:os @atom:n1 - @angle:n2-os-n2 @atom:n2 @atom:os @atom:n2 - @angle:n2-os-s6 @atom:n2 @atom:os @atom:s6 - @angle:n3-os-n3 @atom:n3 @atom:os @atom:n3 - @angle:n4-os-n4 @atom:n4 @atom:os @atom:n4 - @angle:na-os-na @atom:na @atom:os @atom:na - @angle:na-os-ss @atom:na @atom:os @atom:ss - @angle:nc-os-nc @atom:nc @atom:os @atom:nc - @angle:nc-os-ss @atom:nc @atom:os @atom:ss - @angle:nd-os-nd @atom:nd @atom:os @atom:nd - @angle:nd-os-ss @atom:nd @atom:os @atom:ss - @angle:nh-os-nh @atom:nh @atom:os @atom:nh - @angle:n-os-n @atom:n @atom:os @atom:n - @angle:no-os-no @atom:no @atom:os @atom:no - @angle:n-os-s6 @atom:n @atom:os @atom:s6 - @angle:o-os-o @atom:o @atom:os @atom:o - @angle:p2-os-p2 @atom:p2 @atom:os @atom:p2 - @angle:p2-os-p5 @atom:p2 @atom:os @atom:p5 - @angle:p3-os-p3 @atom:p3 @atom:os @atom:p3 - @angle:p3-os-py @atom:p3 @atom:os @atom:py - @angle:p5-os-p5 @atom:p5 @atom:os @atom:p5 - @angle:s4-os-s4 @atom:s4 @atom:os @atom:s4 - @angle:s6-os-s6 @atom:s6 @atom:os @atom:s6 - @angle:sh-os-sh @atom:sh @atom:os @atom:sh - @angle:s-os-s @atom:s @atom:os @atom:s - @angle:ss-os-ss @atom:ss @atom:os @atom:ss - @angle:br-p2-br @atom:br @atom:p2 @atom:br - @angle:br-p2-c2 @atom:br @atom:p2 @atom:c2 - @angle:br-p2-n2 @atom:br @atom:p2 @atom:n2 - @angle:br-p2-o @atom:br @atom:p2 @atom:o - @angle:br-p2-p2 @atom:br @atom:p2 @atom:p2 - @angle:br-p2-s @atom:br @atom:p2 @atom:s - @angle:c1-p2-c1 @atom:c1 @atom:p2 @atom:c1 - @angle:c1-p2-c2 @atom:c1 @atom:p2 @atom:c2 - @angle:c1-p2-n2 @atom:c1 @atom:p2 @atom:n2 - @angle:c1-p2-o @atom:c1 @atom:p2 @atom:o - @angle:c1-p2-p2 @atom:c1 @atom:p2 @atom:p2 - @angle:c1-p2-s @atom:c1 @atom:p2 @atom:s - @angle:c2-p2-c2 @atom:c2 @atom:p2 @atom:c2 - @angle:c2-p2-c3 @atom:c2 @atom:p2 @atom:c3 - @angle:c2-p2-ca @atom:c2 @atom:p2 @atom:ca - @angle:c2-p2-cl @atom:c2 @atom:p2 @atom:cl - @angle:c2-p2-f @atom:c2 @atom:p2 @atom:f - @angle:c2-p2-hp @atom:c2 @atom:p2 @atom:hp - @angle:c2-p2-i @atom:c2 @atom:p2 @atom:i - @angle:c2-p2-n2 @atom:c2 @atom:p2 @atom:n2 - @angle:c2-p2-n3 @atom:c2 @atom:p2 @atom:n3 - @angle:c2-p2-n4 @atom:c2 @atom:p2 @atom:n4 - @angle:c2-p2-n @atom:c2 @atom:p2 @atom:n - @angle:c2-p2-na @atom:c2 @atom:p2 @atom:na - @angle:c2-p2-nh @atom:c2 @atom:p2 @atom:nh - @angle:c2-p2-no @atom:c2 @atom:p2 @atom:no - @angle:c2-p2-o @atom:c2 @atom:p2 @atom:o - @angle:c2-p2-oh @atom:c2 @atom:p2 @atom:oh - @angle:c2-p2-os @atom:c2 @atom:p2 @atom:os - @angle:c2-p2-p2 @atom:c2 @atom:p2 @atom:p2 - @angle:c2-p2-p3 @atom:c2 @atom:p2 @atom:p3 - @angle:c2-p2-p4 @atom:c2 @atom:p2 @atom:p4 - @angle:c2-p2-p5 @atom:c2 @atom:p2 @atom:p5 - @angle:c2-p2-s4 @atom:c2 @atom:p2 @atom:s4 - @angle:c2-p2-s6 @atom:c2 @atom:p2 @atom:s6 - @angle:c2-p2-s @atom:c2 @atom:p2 @atom:s - @angle:c2-p2-sh @atom:c2 @atom:p2 @atom:sh - @angle:c2-p2-ss @atom:c2 @atom:p2 @atom:ss - @angle:c3-p2-c3 @atom:c3 @atom:p2 @atom:c3 - @angle:c3-p2-n2 @atom:c3 @atom:p2 @atom:n2 - @angle:c3-p2-o @atom:c3 @atom:p2 @atom:o - @angle:c3-p2-os @atom:c3 @atom:p2 @atom:os - @angle:c3-p2-p2 @atom:c3 @atom:p2 @atom:p2 - @angle:c3-p2-s @atom:c3 @atom:p2 @atom:s - @angle:ca-p2-ca @atom:ca @atom:p2 @atom:ca - @angle:ca-p2-n2 @atom:ca @atom:p2 @atom:n2 - @angle:ca-p2-n @atom:ca @atom:p2 @atom:n - @angle:ca-p2-na @atom:ca @atom:p2 @atom:na - @angle:ca-p2-o @atom:ca @atom:p2 @atom:o - @angle:ca-p2-s @atom:ca @atom:p2 @atom:s - @angle:c-p2-c2 @atom:c @atom:p2 @atom:c2 - @angle:c-p2-c @atom:c @atom:p2 @atom:c - @angle:ce-p2-o @atom:ce @atom:p2 @atom:o - @angle:ce-p2-s @atom:ce @atom:p2 @atom:s - @angle:cf-p2-o @atom:cf @atom:p2 @atom:o - @angle:cf-p2-s @atom:cf @atom:p2 @atom:s - @angle:cl-p2-cl @atom:cl @atom:p2 @atom:cl - @angle:cl-p2-n2 @atom:cl @atom:p2 @atom:n2 - @angle:cl-p2-o @atom:cl @atom:p2 @atom:o - @angle:cl-p2-p2 @atom:cl @atom:p2 @atom:p2 - @angle:cl-p2-s @atom:cl @atom:p2 @atom:s - @angle:f-p2-f @atom:f @atom:p2 @atom:f - @angle:f-p2-n2 @atom:f @atom:p2 @atom:n2 - @angle:f-p2-o @atom:f @atom:p2 @atom:o - @angle:f-p2-p2 @atom:f @atom:p2 @atom:p2 - @angle:f-p2-s @atom:f @atom:p2 @atom:s - @angle:hp-p2-hp @atom:hp @atom:p2 @atom:hp - @angle:hp-p2-n1 @atom:hp @atom:p2 @atom:n1 - @angle:hp-p2-n2 @atom:hp @atom:p2 @atom:n2 - @angle:hp-p2-ne @atom:hp @atom:p2 @atom:ne - @angle:hp-p2-nf @atom:hp @atom:p2 @atom:nf - @angle:hp-p2-o @atom:hp @atom:p2 @atom:o - @angle:hp-p2-p2 @atom:hp @atom:p2 @atom:p2 - @angle:hp-p2-p4 @atom:hp @atom:p2 @atom:p4 - @angle:hp-p2-p5 @atom:hp @atom:p2 @atom:p5 - @angle:hp-p2-pe @atom:hp @atom:p2 @atom:pe - @angle:hp-p2-pf @atom:hp @atom:p2 @atom:pf - @angle:hp-p2-s4 @atom:hp @atom:p2 @atom:s4 - @angle:hp-p2-s @atom:hp @atom:p2 @atom:s - @angle:hp-p2-s6 @atom:hp @atom:p2 @atom:s6 - @angle:i-p2-i @atom:i @atom:p2 @atom:i - @angle:i-p2-n2 @atom:i @atom:p2 @atom:n2 - @angle:i-p2-o @atom:i @atom:p2 @atom:o - @angle:i-p2-p2 @atom:i @atom:p2 @atom:p2 - @angle:i-p2-s @atom:i @atom:p2 @atom:s - @angle:n1-p2-n1 @atom:n1 @atom:p2 @atom:n1 - @angle:n2-p2-n2 @atom:n2 @atom:p2 @atom:n2 - @angle:n2-p2-n3 @atom:n2 @atom:p2 @atom:n3 - @angle:n2-p2-n4 @atom:n2 @atom:p2 @atom:n4 - @angle:n2-p2-na @atom:n2 @atom:p2 @atom:na - @angle:n2-p2-nh @atom:n2 @atom:p2 @atom:nh - @angle:n2-p2-no @atom:n2 @atom:p2 @atom:no - @angle:n2-p2-o @atom:n2 @atom:p2 @atom:o - @angle:n2-p2-oh @atom:n2 @atom:p2 @atom:oh - @angle:n2-p2-os @atom:n2 @atom:p2 @atom:os - @angle:n2-p2-p3 @atom:n2 @atom:p2 @atom:p3 - @angle:n2-p2-p4 @atom:n2 @atom:p2 @atom:p4 - @angle:n2-p2-p5 @atom:n2 @atom:p2 @atom:p5 - @angle:n2-p2-s4 @atom:n2 @atom:p2 @atom:s4 - @angle:n2-p2-s6 @atom:n2 @atom:p2 @atom:s6 - @angle:n2-p2-s @atom:n2 @atom:p2 @atom:s - @angle:n2-p2-sh @atom:n2 @atom:p2 @atom:sh - @angle:n2-p2-ss @atom:n2 @atom:p2 @atom:ss - @angle:n3-p2-n3 @atom:n3 @atom:p2 @atom:n3 - @angle:n3-p2-o @atom:n3 @atom:p2 @atom:o - @angle:n3-p2-p2 @atom:n3 @atom:p2 @atom:p2 - @angle:n3-p2-s @atom:n3 @atom:p2 @atom:s - @angle:n4-p2-n4 @atom:n4 @atom:p2 @atom:n4 - @angle:n4-p2-o @atom:n4 @atom:p2 @atom:o - @angle:n4-p2-p2 @atom:n4 @atom:p2 @atom:p2 - @angle:n4-p2-s @atom:n4 @atom:p2 @atom:s - @angle:na-p2-na @atom:na @atom:p2 @atom:na - @angle:na-p2-o @atom:na @atom:p2 @atom:o - @angle:na-p2-s @atom:na @atom:p2 @atom:s - @angle:ne-p2-o @atom:ne @atom:p2 @atom:o - @angle:ne-p2-s @atom:ne @atom:p2 @atom:s - @angle:nf-p2-o @atom:nf @atom:p2 @atom:o - @angle:nf-p2-s @atom:nf @atom:p2 @atom:s - @angle:nh-p2-nh @atom:nh @atom:p2 @atom:nh - @angle:nh-p2-o @atom:nh @atom:p2 @atom:o - @angle:nh-p2-p2 @atom:nh @atom:p2 @atom:p2 - @angle:nh-p2-s @atom:nh @atom:p2 @atom:s - @angle:n-p2-n2 @atom:n @atom:p2 @atom:n2 - @angle:n-p2-o @atom:n @atom:p2 @atom:o - @angle:no-p2-no @atom:no @atom:p2 @atom:no - @angle:no-p2-o @atom:no @atom:p2 @atom:o - @angle:no-p2-p2 @atom:no @atom:p2 @atom:p2 - @angle:no-p2-s @atom:no @atom:p2 @atom:s - @angle:n-p2-p2 @atom:n @atom:p2 @atom:p2 - @angle:n-p2-s @atom:n @atom:p2 @atom:s - @angle:oh-p2-oh @atom:oh @atom:p2 @atom:oh - @angle:oh-p2-p2 @atom:oh @atom:p2 @atom:p2 - @angle:oh-p2-s @atom:oh @atom:p2 @atom:s - @angle:o-p2-o @atom:o @atom:p2 @atom:o - @angle:o-p2-oh @atom:o @atom:p2 @atom:oh - @angle:o-p2-os @atom:o @atom:p2 @atom:os - @angle:o-p2-p2 @atom:o @atom:p2 @atom:p2 - @angle:o-p2-p3 @atom:o @atom:p2 @atom:p3 - @angle:o-p2-p4 @atom:o @atom:p2 @atom:p4 - @angle:o-p2-p5 @atom:o @atom:p2 @atom:p5 - @angle:o-p2-pe @atom:o @atom:p2 @atom:pe - @angle:o-p2-pf @atom:o @atom:p2 @atom:pf - @angle:o-p2-s4 @atom:o @atom:p2 @atom:s4 - @angle:o-p2-s6 @atom:o @atom:p2 @atom:s6 - @angle:o-p2-s @atom:o @atom:p2 @atom:s - @angle:o-p2-sh @atom:o @atom:p2 @atom:sh - @angle:os-p2-os @atom:os @atom:p2 @atom:os - @angle:os-p2-p2 @atom:os @atom:p2 @atom:p2 - @angle:o-p2-ss @atom:o @atom:p2 @atom:ss - @angle:os-p2-s @atom:os @atom:p2 @atom:s - @angle:p2-p2-n2 @atom:p2 @atom:p2 @atom:n2 - @angle:p2-p2-p3 @atom:p2 @atom:p2 @atom:p3 - @angle:p2-p2-p4 @atom:p2 @atom:p2 @atom:p4 - @angle:p2-p2-p5 @atom:p2 @atom:p2 @atom:p5 - @angle:p2-p2-s4 @atom:p2 @atom:p2 @atom:s4 - @angle:p2-p2-s6 @atom:p2 @atom:p2 @atom:s6 - @angle:p2-p2-s @atom:p2 @atom:p2 @atom:s - @angle:p2-p2-sh @atom:p2 @atom:p2 @atom:sh - @angle:p3-p2-p3 @atom:p3 @atom:p2 @atom:p3 - @angle:p3-p2-s @atom:p3 @atom:p2 @atom:s - @angle:p4-p2-s @atom:p4 @atom:p2 @atom:s - @angle:p5-p2-p5 @atom:p5 @atom:p2 @atom:p5 - @angle:p5-p2-s @atom:p5 @atom:p2 @atom:s - @angle:pe-p2-s @atom:pe @atom:p2 @atom:s - @angle:pf-p2-s @atom:pf @atom:p2 @atom:s - @angle:s4-p2-s4 @atom:s4 @atom:p2 @atom:s4 - @angle:s6-p2-s6 @atom:s6 @atom:p2 @atom:s6 - @angle:sh-p2-sh @atom:sh @atom:p2 @atom:sh - @angle:s-p2-s @atom:s @atom:p2 @atom:s - @angle:s-p2-s4 @atom:s @atom:p2 @atom:s4 - @angle:s-p2-s6 @atom:s @atom:p2 @atom:s6 - @angle:s-p2-sh @atom:s @atom:p2 @atom:sh - @angle:s-p2-ss @atom:s @atom:p2 @atom:ss - @angle:ss-p2-ss @atom:ss @atom:p2 @atom:ss - @angle:br-p3-br @atom:br @atom:p3 @atom:br - @angle:br-p3-hp @atom:br @atom:p3 @atom:hp - @angle:c1-p3-c1 @atom:c1 @atom:p3 @atom:c1 - @angle:c1-p3-f @atom:c1 @atom:p3 @atom:f - @angle:c1-p3-hp @atom:c1 @atom:p3 @atom:hp - @angle:c2-p3-c2 @atom:c2 @atom:p3 @atom:c2 - @angle:c2-p3-hp @atom:c2 @atom:p3 @atom:hp - @angle:c3-p3-c3 @atom:c3 @atom:p3 @atom:c3 - @angle:c3-p3-ca @atom:c3 @atom:p3 @atom:ca - @angle:c3-p3-cl @atom:c3 @atom:p3 @atom:cl - @angle:c3-p3-f @atom:c3 @atom:p3 @atom:f - @angle:c3-p3-hp @atom:c3 @atom:p3 @atom:hp - @angle:c3-p3-n2 @atom:c3 @atom:p3 @atom:n2 - @angle:c3-p3-n3 @atom:c3 @atom:p3 @atom:n3 - @angle:c3-p3-n4 @atom:c3 @atom:p3 @atom:n4 - @angle:c3-p3-n @atom:c3 @atom:p3 @atom:n - @angle:c3-p3-na @atom:c3 @atom:p3 @atom:na - @angle:c3-p3-nh @atom:c3 @atom:p3 @atom:nh - @angle:c3-p3-no @atom:c3 @atom:p3 @atom:no - @angle:c3-p3-o @atom:c3 @atom:p3 @atom:o - @angle:c3-p3-oh @atom:c3 @atom:p3 @atom:oh - @angle:c3-p3-os @atom:c3 @atom:p3 @atom:os - @angle:c3-p3-p3 @atom:c3 @atom:p3 @atom:p3 - @angle:c3-p3-p5 @atom:c3 @atom:p3 @atom:p5 - @angle:c3-p3-s4 @atom:c3 @atom:p3 @atom:s4 - @angle:c3-p3-s6 @atom:c3 @atom:p3 @atom:s6 - @angle:c3-p3-sh @atom:c3 @atom:p3 @atom:sh - @angle:c3-p3-ss @atom:c3 @atom:p3 @atom:ss - @angle:ca-p3-ca @atom:ca @atom:p3 @atom:ca - @angle:ca-p3-hp @atom:ca @atom:p3 @atom:hp - @angle:c-p3-c3 @atom:c @atom:p3 @atom:c3 - @angle:c-p3-c @atom:c @atom:p3 @atom:c - @angle:c-p3-hp @atom:c @atom:p3 @atom:hp - @angle:cl-p3-cl @atom:cl @atom:p3 @atom:cl - @angle:cl-p3-f @atom:cl @atom:p3 @atom:f - @angle:cl-p3-hp @atom:cl @atom:p3 @atom:hp - @angle:c-p3-os @atom:c @atom:p3 @atom:os - @angle:cx-p3-hp @atom:cx @atom:p3 @atom:hp - @angle:f-p3-f @atom:f @atom:p3 @atom:f - @angle:f-p3-hp @atom:f @atom:p3 @atom:hp - @angle:f-p3-n3 @atom:f @atom:p3 @atom:n3 - @angle:f-p3-os @atom:f @atom:p3 @atom:os - @angle:f-p3-p3 @atom:f @atom:p3 @atom:p3 - @angle:hp-p3-hp @atom:hp @atom:p3 @atom:hp - @angle:hp-p3-i @atom:hp @atom:p3 @atom:i - @angle:hp-p3-n1 @atom:hp @atom:p3 @atom:n1 - @angle:hp-p3-n2 @atom:hp @atom:p3 @atom:n2 - @angle:hp-p3-n3 @atom:hp @atom:p3 @atom:n3 - @angle:hp-p3-n4 @atom:hp @atom:p3 @atom:n4 - @angle:hp-p3-n @atom:hp @atom:p3 @atom:n - @angle:hp-p3-na @atom:hp @atom:p3 @atom:na - @angle:hp-p3-nh @atom:hp @atom:p3 @atom:nh - @angle:hp-p3-no @atom:hp @atom:p3 @atom:no - @angle:hp-p3-o @atom:hp @atom:p3 @atom:o - @angle:hp-p3-oh @atom:hp @atom:p3 @atom:oh - @angle:hp-p3-os @atom:hp @atom:p3 @atom:os - @angle:hp-p3-p2 @atom:hp @atom:p3 @atom:p2 - @angle:hp-p3-p3 @atom:hp @atom:p3 @atom:p3 - @angle:hp-p3-p4 @atom:hp @atom:p3 @atom:p4 - @angle:hp-p3-p5 @atom:hp @atom:p3 @atom:p5 - @angle:hp-p3-s4 @atom:hp @atom:p3 @atom:s4 - @angle:hp-p3-s6 @atom:hp @atom:p3 @atom:s6 - @angle:hp-p3-sh @atom:hp @atom:p3 @atom:sh - @angle:hp-p3-ss @atom:hp @atom:p3 @atom:ss - @angle:i-p3-i @atom:i @atom:p3 @atom:i - @angle:n1-p3-n1 @atom:n1 @atom:p3 @atom:n1 - @angle:n2-p3-n2 @atom:n2 @atom:p3 @atom:n2 - @angle:n3-p3-n3 @atom:n3 @atom:p3 @atom:n3 - @angle:n3-p3-o @atom:n3 @atom:p3 @atom:o - @angle:n3-p3-oh @atom:n3 @atom:p3 @atom:oh - @angle:n4-p3-n4 @atom:n4 @atom:p3 @atom:n4 - @angle:na-p3-na @atom:na @atom:p3 @atom:na - @angle:nh-p3-nh @atom:nh @atom:p3 @atom:nh - @angle:n-p3-n @atom:n @atom:p3 @atom:n - @angle:n-p3-o @atom:n @atom:p3 @atom:o - @angle:no-p3-no @atom:no @atom:p3 @atom:no - @angle:oh-p3-oh @atom:oh @atom:p3 @atom:oh - @angle:o-p3-o @atom:o @atom:p3 @atom:o - @angle:o-p3-p3 @atom:o @atom:p3 @atom:p3 - @angle:o-p3-p5 @atom:o @atom:p3 @atom:p5 - @angle:o-p3-s4 @atom:o @atom:p3 @atom:s4 - @angle:o-p3-s6 @atom:o @atom:p3 @atom:s6 - @angle:os-p3-os @atom:os @atom:p3 @atom:os - @angle:p2-p3-p2 @atom:p2 @atom:p3 @atom:p2 - @angle:p3-p3-p3 @atom:p3 @atom:p3 @atom:p3 - @angle:p4-p3-p4 @atom:p4 @atom:p3 @atom:p4 - @angle:p5-p3-p5 @atom:p5 @atom:p3 @atom:p5 - @angle:s4-p3-s4 @atom:s4 @atom:p3 @atom:s4 - @angle:s6-p3-s6 @atom:s6 @atom:p3 @atom:s6 - @angle:sh-p3-sh @atom:sh @atom:p3 @atom:sh - @angle:s-p3-s @atom:s @atom:p3 @atom:s - @angle:ss-p3-ss @atom:ss @atom:p3 @atom:ss - @angle:br-p4-br @atom:br @atom:p4 @atom:br - @angle:br-p4-o @atom:br @atom:p4 @atom:o - @angle:c2-p4-c2 @atom:c2 @atom:p4 @atom:c2 - @angle:c2-p4-hp @atom:c2 @atom:p4 @atom:hp - @angle:c2-p4-o @atom:c2 @atom:p4 @atom:o - @angle:c3-p4-c3 @atom:c3 @atom:p4 @atom:c3 - @angle:c3-p4-n2 @atom:c3 @atom:p4 @atom:n2 - @angle:c3-p4-n3 @atom:c3 @atom:p4 @atom:n3 - @angle:c3-p4-n4 @atom:c3 @atom:p4 @atom:n4 - @angle:c3-p4-n @atom:c3 @atom:p4 @atom:n - @angle:c3-p4-na @atom:c3 @atom:p4 @atom:na - @angle:c3-p4-nh @atom:c3 @atom:p4 @atom:nh - @angle:c3-p4-no @atom:c3 @atom:p4 @atom:no - @angle:c3-p4-o @atom:c3 @atom:p4 @atom:o - @angle:c3-p4-oh @atom:c3 @atom:p4 @atom:oh - @angle:c3-p4-os @atom:c3 @atom:p4 @atom:os - @angle:c3-p4-p2 @atom:c3 @atom:p4 @atom:p2 - @angle:c3-p4-p3 @atom:c3 @atom:p4 @atom:p3 - @angle:c3-p4-p4 @atom:c3 @atom:p4 @atom:p4 - @angle:c3-p4-p5 @atom:c3 @atom:p4 @atom:p5 - @angle:c3-p4-sh @atom:c3 @atom:p4 @atom:sh - @angle:c3-p4-ss @atom:c3 @atom:p4 @atom:ss - @angle:ca-p4-ca @atom:ca @atom:p4 @atom:ca - @angle:ca-p4-o @atom:ca @atom:p4 @atom:o - @angle:cl-p4-cl @atom:cl @atom:p4 @atom:cl - @angle:cl-p4-o @atom:cl @atom:p4 @atom:o - @angle:hp-p4-hp @atom:hp @atom:p4 @atom:hp - @angle:hp-p4-n1 @atom:hp @atom:p4 @atom:n1 - @angle:hp-p4-o @atom:hp @atom:p4 @atom:o - @angle:hp-p4-p3 @atom:hp @atom:p4 @atom:p3 - @angle:hp-p4-s @atom:hp @atom:p4 @atom:s - @angle:i-p4-i @atom:i @atom:p4 @atom:i - @angle:i-p4-o @atom:i @atom:p4 @atom:o - @angle:n1-p4-n1 @atom:n1 @atom:p4 @atom:n1 - @angle:n1-p4-o @atom:n1 @atom:p4 @atom:o - @angle:n2-p4-n2 @atom:n2 @atom:p4 @atom:n2 - @angle:n2-p4-o @atom:n2 @atom:p4 @atom:o - @angle:n3-p4-o @atom:n3 @atom:p4 @atom:o - @angle:n4-p4-o @atom:n4 @atom:p4 @atom:o - @angle:na-p4-o @atom:na @atom:p4 @atom:o - @angle:nh-p4-nh @atom:nh @atom:p4 @atom:nh - @angle:nh-p4-o @atom:nh @atom:p4 @atom:o - @angle:n-p4-o @atom:n @atom:p4 @atom:o - @angle:no-p4-o @atom:no @atom:p4 @atom:o - @angle:oh-p4-oh @atom:oh @atom:p4 @atom:oh - @angle:o-p4-o @atom:o @atom:p4 @atom:o - @angle:o-p4-oh @atom:o @atom:p4 @atom:oh - @angle:o-p4-os @atom:o @atom:p4 @atom:os - @angle:o-p4-p2 @atom:o @atom:p4 @atom:p2 - @angle:o-p4-p3 @atom:o @atom:p4 @atom:p3 - @angle:o-p4-p4 @atom:o @atom:p4 @atom:p4 - @angle:o-p4-p5 @atom:o @atom:p4 @atom:p5 - @angle:o-p4-s4 @atom:o @atom:p4 @atom:s4 - @angle:o-p4-s6 @atom:o @atom:p4 @atom:s6 - @angle:o-p4-s @atom:o @atom:p4 @atom:s - @angle:o-p4-sh @atom:o @atom:p4 @atom:sh - @angle:os-p4-os @atom:os @atom:p4 @atom:os - @angle:o-p4-ss @atom:o @atom:p4 @atom:ss - @angle:p2-p4-p2 @atom:p2 @atom:p4 @atom:p2 - @angle:p3-p4-p3 @atom:p3 @atom:p4 @atom:p3 - @angle:p4-p4-p4 @atom:p4 @atom:p4 @atom:p4 - @angle:p5-p4-p5 @atom:p5 @atom:p4 @atom:p5 - @angle:s4-p4-s4 @atom:s4 @atom:p4 @atom:s4 - @angle:s6-p4-s6 @atom:s6 @atom:p4 @atom:s6 - @angle:sh-p4-sh @atom:sh @atom:p4 @atom:sh - @angle:s-p4-s @atom:s @atom:p4 @atom:s - @angle:ss-p4-ss @atom:ss @atom:p4 @atom:ss - @angle:br-p5-br @atom:br @atom:p5 @atom:br - @angle:br-p5-o @atom:br @atom:p5 @atom:o - @angle:br-p5-oh @atom:br @atom:p5 @atom:oh - @angle:c1-p5-c1 @atom:c1 @atom:p5 @atom:c1 - @angle:c1-p5-o @atom:c1 @atom:p5 @atom:o - @angle:c1-p5-oh @atom:c1 @atom:p5 @atom:oh - @angle:c2-p5-c2 @atom:c2 @atom:p5 @atom:c2 - @angle:c2-p5-o @atom:c2 @atom:p5 @atom:o - @angle:c2-p5-oh @atom:c2 @atom:p5 @atom:oh - @angle:c2-p5-os @atom:c2 @atom:p5 @atom:os - @angle:c3-p5-c3 @atom:c3 @atom:p5 @atom:c3 - @angle:c3-p5-hp @atom:c3 @atom:p5 @atom:hp - @angle:c3-p5-n3 @atom:c3 @atom:p5 @atom:n3 - @angle:c3-p5-o @atom:c3 @atom:p5 @atom:o - @angle:c3-p5-oh @atom:c3 @atom:p5 @atom:oh - @angle:c3-p5-os @atom:c3 @atom:p5 @atom:os - @angle:c3-p5-p4 @atom:c3 @atom:p5 @atom:p4 - @angle:c3-p5-s @atom:c3 @atom:p5 @atom:s - @angle:c3-p5-ss @atom:c3 @atom:p5 @atom:ss - @angle:ca-p5-ca @atom:ca @atom:p5 @atom:ca - @angle:ca-p5-o @atom:ca @atom:p5 @atom:o - @angle:ca-p5-oh @atom:ca @atom:p5 @atom:oh - @angle:ca-p5-os @atom:ca @atom:p5 @atom:os - @angle:c-p5-c @atom:c @atom:p5 @atom:c - @angle:cl-p5-cl @atom:cl @atom:p5 @atom:cl - @angle:cl-p5-o @atom:cl @atom:p5 @atom:o - @angle:cl-p5-oh @atom:cl @atom:p5 @atom:oh - @angle:c-p5-o @atom:c @atom:p5 @atom:o - @angle:c-p5-oh @atom:c @atom:p5 @atom:oh - @angle:f-p5-f @atom:f @atom:p5 @atom:f - @angle:f-p5-o @atom:f @atom:p5 @atom:o - @angle:f-p5-oh @atom:f @atom:p5 @atom:oh - @angle:f-p5-os @atom:f @atom:p5 @atom:os - @angle:f-p5-s @atom:f @atom:p5 @atom:s - @angle:hp-p5-hp @atom:hp @atom:p5 @atom:hp - @angle:hp-p5-n1 @atom:hp @atom:p5 @atom:n1 - @angle:hp-p5-o @atom:hp @atom:p5 @atom:o - @angle:hp-p5-oh @atom:hp @atom:p5 @atom:oh - @angle:hp-p5-s @atom:hp @atom:p5 @atom:s - @angle:i-p5-i @atom:i @atom:p5 @atom:i - @angle:i-p5-o @atom:i @atom:p5 @atom:o - @angle:i-p5-oh @atom:i @atom:p5 @atom:oh - @angle:n1-p5-n1 @atom:n1 @atom:p5 @atom:n1 - @angle:n1-p5-o @atom:n1 @atom:p5 @atom:o - @angle:n2-p5-n2 @atom:n2 @atom:p5 @atom:n2 - @angle:n2-p5-o @atom:n2 @atom:p5 @atom:o - @angle:n2-p5-oh @atom:n2 @atom:p5 @atom:oh - @angle:n3-p5-n3 @atom:n3 @atom:p5 @atom:n3 - @angle:n3-p5-nh @atom:n3 @atom:p5 @atom:nh - @angle:n3-p5-o @atom:n3 @atom:p5 @atom:o - @angle:n3-p5-oh @atom:n3 @atom:p5 @atom:oh - @angle:n3-p5-os @atom:n3 @atom:p5 @atom:os - @angle:n3-p5-s @atom:n3 @atom:p5 @atom:s - @angle:n4-p5-n4 @atom:n4 @atom:p5 @atom:n4 - @angle:n4-p5-o @atom:n4 @atom:p5 @atom:o - @angle:n4-p5-oh @atom:n4 @atom:p5 @atom:oh - @angle:n4-p5-os @atom:n4 @atom:p5 @atom:os - @angle:na-p5-na @atom:na @atom:p5 @atom:na - @angle:na-p5-o @atom:na @atom:p5 @atom:o - @angle:na-p5-oh @atom:na @atom:p5 @atom:oh - @angle:na-p5-os @atom:na @atom:p5 @atom:os - @angle:nh-p5-nh @atom:nh @atom:p5 @atom:nh - @angle:nh-p5-o @atom:nh @atom:p5 @atom:o - @angle:nh-p5-oh @atom:nh @atom:p5 @atom:oh - @angle:nh-p5-os @atom:nh @atom:p5 @atom:os - @angle:n-p5-n3 @atom:n @atom:p5 @atom:n3 - @angle:n-p5-n @atom:n @atom:p5 @atom:n - @angle:n-p5-o @atom:n @atom:p5 @atom:o - @angle:n-p5-oh @atom:n @atom:p5 @atom:oh - @angle:no-p5-no @atom:no @atom:p5 @atom:no - @angle:no-p5-o @atom:no @atom:p5 @atom:o - @angle:no-p5-oh @atom:no @atom:p5 @atom:oh - @angle:no-p5-os @atom:no @atom:p5 @atom:os - @angle:n-p5-os @atom:n @atom:p5 @atom:os - @angle:oh-p5-oh @atom:oh @atom:p5 @atom:oh - @angle:oh-p5-os @atom:oh @atom:p5 @atom:os - @angle:oh-p5-p2 @atom:oh @atom:p5 @atom:p2 - @angle:oh-p5-p3 @atom:oh @atom:p5 @atom:p3 - @angle:oh-p5-p4 @atom:oh @atom:p5 @atom:p4 - @angle:oh-p5-p5 @atom:oh @atom:p5 @atom:p5 - @angle:oh-p5-s4 @atom:oh @atom:p5 @atom:s4 - @angle:oh-p5-s6 @atom:oh @atom:p5 @atom:s6 - @angle:oh-p5-s @atom:oh @atom:p5 @atom:s - @angle:oh-p5-sh @atom:oh @atom:p5 @atom:sh - @angle:oh-p5-ss @atom:oh @atom:p5 @atom:ss - @angle:o-p5-o @atom:o @atom:p5 @atom:o - @angle:o-p5-oh @atom:o @atom:p5 @atom:oh - @angle:o-p5-os @atom:o @atom:p5 @atom:os - @angle:o-p5-p2 @atom:o @atom:p5 @atom:p2 - @angle:o-p5-p3 @atom:o @atom:p5 @atom:p3 - @angle:o-p5-p4 @atom:o @atom:p5 @atom:p4 - @angle:o-p5-p5 @atom:o @atom:p5 @atom:p5 - @angle:o-p5-s4 @atom:o @atom:p5 @atom:s4 - @angle:o-p5-s6 @atom:o @atom:p5 @atom:s6 - @angle:o-p5-s @atom:o @atom:p5 @atom:s - @angle:o-p5-sh @atom:o @atom:p5 @atom:sh - @angle:os-p5-os @atom:os @atom:p5 @atom:os - @angle:os-p5-p3 @atom:os @atom:p5 @atom:p3 - @angle:os-p5-p5 @atom:os @atom:p5 @atom:p5 - @angle:os-p5-s4 @atom:os @atom:p5 @atom:s4 - @angle:os-p5-s6 @atom:os @atom:p5 @atom:s6 - @angle:o-p5-ss @atom:o @atom:p5 @atom:ss - @angle:os-p5-s @atom:os @atom:p5 @atom:s - @angle:os-p5-sh @atom:os @atom:p5 @atom:sh - @angle:os-p5-ss @atom:os @atom:p5 @atom:ss - @angle:p2-p5-p2 @atom:p2 @atom:p5 @atom:p2 - @angle:p3-p5-p3 @atom:p3 @atom:p5 @atom:p3 - @angle:p4-p5-p4 @atom:p4 @atom:p5 @atom:p4 - @angle:p5-p5-p5 @atom:p5 @atom:p5 @atom:p5 - @angle:s6-p5-s6 @atom:s6 @atom:p5 @atom:s6 - @angle:sh-p5-sh @atom:sh @atom:p5 @atom:sh - @angle:sh-p5-ss @atom:sh @atom:p5 @atom:ss - @angle:s-p5-s @atom:s @atom:p5 @atom:s - @angle:ss-p5-ss @atom:ss @atom:p5 @atom:ss - @angle:cd-pc-n @atom:cd @atom:pc @atom:n - @angle:cd-pc-na @atom:cd @atom:pc @atom:na - @angle:cc-pd-n @atom:cc @atom:pd @atom:n - @angle:cc-pd-na @atom:cc @atom:pd @atom:na - @angle:c2-pe-ca @atom:c2 @atom:pe @atom:ca - @angle:c2-pe-ce @atom:c2 @atom:pe @atom:ce - @angle:c2-pe-cg @atom:c2 @atom:pe @atom:cg - @angle:c2-pe-n2 @atom:c2 @atom:pe @atom:n2 - @angle:c2-pe-ne @atom:c2 @atom:pe @atom:ne - @angle:c2-pe-o @atom:c2 @atom:pe @atom:o - @angle:c2-pe-p2 @atom:c2 @atom:pe @atom:p2 - @angle:c2-pe-pe @atom:c2 @atom:pe @atom:pe - @angle:c2-pe-px @atom:c2 @atom:pe @atom:px - @angle:c2-pe-py @atom:c2 @atom:pe @atom:py - @angle:c2-pe-s @atom:c2 @atom:pe @atom:s - @angle:c2-pe-sx @atom:c2 @atom:pe @atom:sx - @angle:c2-pe-sy @atom:c2 @atom:pe @atom:sy - @angle:ca-pe-n2 @atom:ca @atom:pe @atom:n2 - @angle:ca-pe-o @atom:ca @atom:pe @atom:o - @angle:ca-pe-p2 @atom:ca @atom:pe @atom:p2 - @angle:ca-pe-pf @atom:ca @atom:pe @atom:pf - @angle:ca-pe-s @atom:ca @atom:pe @atom:s - @angle:c-pe-c2 @atom:c @atom:pe @atom:c2 - @angle:ce-pe-n2 @atom:ce @atom:pe @atom:n2 - @angle:ce-pe-o @atom:ce @atom:pe @atom:o - @angle:ce-pe-p2 @atom:ce @atom:pe @atom:p2 - @angle:ce-pe-s @atom:ce @atom:pe @atom:s - @angle:cg-pe-n2 @atom:cg @atom:pe @atom:n2 - @angle:cg-pe-o @atom:cg @atom:pe @atom:o - @angle:cg-pe-p2 @atom:cg @atom:pe @atom:p2 - @angle:cg-pe-s @atom:cg @atom:pe @atom:s - @angle:n2-pe-n2 @atom:n2 @atom:pe @atom:n2 - @angle:n2-pe-ne @atom:n2 @atom:pe @atom:ne - @angle:n2-pe-o @atom:n2 @atom:pe @atom:o - @angle:n2-pe-p2 @atom:n2 @atom:pe @atom:p2 - @angle:n2-pe-pe @atom:n2 @atom:pe @atom:pe - @angle:n2-pe-px @atom:n2 @atom:pe @atom:px - @angle:n2-pe-py @atom:n2 @atom:pe @atom:py - @angle:n2-pe-s @atom:n2 @atom:pe @atom:s - @angle:n2-pe-sx @atom:n2 @atom:pe @atom:sx - @angle:n2-pe-sy @atom:n2 @atom:pe @atom:sy - @angle:ne-pe-o @atom:ne @atom:pe @atom:o - @angle:ne-pe-p2 @atom:ne @atom:pe @atom:p2 - @angle:ne-pe-s @atom:ne @atom:pe @atom:s - @angle:o-pe-o @atom:o @atom:pe @atom:o - @angle:o-pe-p2 @atom:o @atom:pe @atom:p2 - @angle:o-pe-pe @atom:o @atom:pe @atom:pe - @angle:o-pe-px @atom:o @atom:pe @atom:px - @angle:o-pe-py @atom:o @atom:pe @atom:py - @angle:o-pe-s @atom:o @atom:pe @atom:s - @angle:o-pe-sx @atom:o @atom:pe @atom:sx - @angle:o-pe-sy @atom:o @atom:pe @atom:sy - @angle:p2-pe-pe @atom:p2 @atom:pe @atom:pe - @angle:p2-pe-px @atom:p2 @atom:pe @atom:px - @angle:p2-pe-py @atom:p2 @atom:pe @atom:py - @angle:p2-pe-s @atom:p2 @atom:pe @atom:s - @angle:p2-pe-sx @atom:p2 @atom:pe @atom:sx - @angle:p2-pe-sy @atom:p2 @atom:pe @atom:sy - @angle:pe-pe-s @atom:pe @atom:pe @atom:s - @angle:px-pe-s @atom:px @atom:pe @atom:s - @angle:py-pe-s @atom:py @atom:pe @atom:s - @angle:s-pe-s @atom:s @atom:pe @atom:s - @angle:s-pe-sx @atom:s @atom:pe @atom:sx - @angle:s-pe-sy @atom:s @atom:pe @atom:sy - @angle:c2-pf-ca @atom:c2 @atom:pf @atom:ca - @angle:c2-pf-cf @atom:c2 @atom:pf @atom:cf - @angle:c2-pf-ch @atom:c2 @atom:pf @atom:ch - @angle:c2-pf-n2 @atom:c2 @atom:pf @atom:n2 - @angle:c2-pf-nf @atom:c2 @atom:pf @atom:nf - @angle:c2-pf-o @atom:c2 @atom:pf @atom:o - @angle:c2-pf-p2 @atom:c2 @atom:pf @atom:p2 - @angle:c2-pf-pf @atom:c2 @atom:pf @atom:pf - @angle:c2-pf-px @atom:c2 @atom:pf @atom:px - @angle:c2-pf-py @atom:c2 @atom:pf @atom:py - @angle:c2-pf-s @atom:c2 @atom:pf @atom:s - @angle:c2-pf-sx @atom:c2 @atom:pf @atom:sx - @angle:c2-pf-sy @atom:c2 @atom:pf @atom:sy - @angle:ca-pf-n2 @atom:ca @atom:pf @atom:n2 - @angle:ca-pf-o @atom:ca @atom:pf @atom:o - @angle:ca-pf-p2 @atom:ca @atom:pf @atom:p2 - @angle:ca-pf-pe @atom:ca @atom:pf @atom:pe - @angle:ca-pf-s @atom:ca @atom:pf @atom:s - @angle:c-pf-c2 @atom:c @atom:pf @atom:c2 - @angle:cf-pf-n2 @atom:cf @atom:pf @atom:n2 - @angle:cf-pf-o @atom:cf @atom:pf @atom:o - @angle:cf-pf-p2 @atom:cf @atom:pf @atom:p2 - @angle:cf-pf-s @atom:cf @atom:pf @atom:s - @angle:ch-pf-n2 @atom:ch @atom:pf @atom:n2 - @angle:ch-pf-o @atom:ch @atom:pf @atom:o - @angle:ch-pf-p2 @atom:ch @atom:pf @atom:p2 - @angle:ch-pf-s @atom:ch @atom:pf @atom:s - @angle:n2-pf-n2 @atom:n2 @atom:pf @atom:n2 - @angle:n2-pf-nf @atom:n2 @atom:pf @atom:nf - @angle:n2-pf-o @atom:n2 @atom:pf @atom:o - @angle:n2-pf-p2 @atom:n2 @atom:pf @atom:p2 - @angle:n2-pf-pf @atom:n2 @atom:pf @atom:pf - @angle:n2-pf-px @atom:n2 @atom:pf @atom:px - @angle:n2-pf-py @atom:n2 @atom:pf @atom:py - @angle:n2-pf-s @atom:n2 @atom:pf @atom:s - @angle:n2-pf-sx @atom:n2 @atom:pf @atom:sx - @angle:n2-pf-sy @atom:n2 @atom:pf @atom:sy - @angle:nf-pf-o @atom:nf @atom:pf @atom:o - @angle:nf-pf-p2 @atom:nf @atom:pf @atom:p2 - @angle:nf-pf-s @atom:nf @atom:pf @atom:s - @angle:o-pf-o @atom:o @atom:pf @atom:o - @angle:o-pf-p2 @atom:o @atom:pf @atom:p2 - @angle:o-pf-pf @atom:o @atom:pf @atom:pf - @angle:o-pf-px @atom:o @atom:pf @atom:px - @angle:o-pf-py @atom:o @atom:pf @atom:py - @angle:o-pf-s @atom:o @atom:pf @atom:s - @angle:o-pf-sx @atom:o @atom:pf @atom:sx - @angle:o-pf-sy @atom:o @atom:pf @atom:sy - @angle:p2-pf-pf @atom:p2 @atom:pf @atom:pf - @angle:p2-pf-px @atom:p2 @atom:pf @atom:px - @angle:p2-pf-py @atom:p2 @atom:pf @atom:py - @angle:p2-pf-s @atom:p2 @atom:pf @atom:s - @angle:p2-pf-sx @atom:p2 @atom:pf @atom:sx - @angle:p2-pf-sy @atom:p2 @atom:pf @atom:sy - @angle:pf-pf-s @atom:pf @atom:pf @atom:s - @angle:px-pf-s @atom:px @atom:pf @atom:s - @angle:py-pf-s @atom:py @atom:pf @atom:s - @angle:s-pf-s @atom:s @atom:pf @atom:s - @angle:s-pf-sx @atom:s @atom:pf @atom:sx - @angle:s-pf-sy @atom:s @atom:pf @atom:sy - @angle:c3-px-ca @atom:c3 @atom:px @atom:ca - @angle:c3-px-ce @atom:c3 @atom:px @atom:ce - @angle:c3-px-cf @atom:c3 @atom:px @atom:cf - @angle:c3-px-ne @atom:c3 @atom:px @atom:ne - @angle:c3-px-nf @atom:c3 @atom:px @atom:nf - @angle:c3-px-o @atom:c3 @atom:px @atom:o - @angle:c3-px-pe @atom:c3 @atom:px @atom:pe - @angle:c3-px-pf @atom:c3 @atom:px @atom:pf - @angle:c3-px-py @atom:c3 @atom:px @atom:py - @angle:c3-px-sx @atom:c3 @atom:px @atom:sx - @angle:c3-px-sy @atom:c3 @atom:px @atom:sy - @angle:ca-px-ca @atom:ca @atom:px @atom:ca - @angle:ca-px-o @atom:ca @atom:px @atom:o - @angle:c-px-c3 @atom:c @atom:px @atom:c3 - @angle:ce-px-ce @atom:ce @atom:px @atom:ce - @angle:ce-px-o @atom:ce @atom:px @atom:o - @angle:cf-px-cf @atom:cf @atom:px @atom:cf - @angle:cf-px-o @atom:cf @atom:px @atom:o - @angle:c-px-o @atom:c @atom:px @atom:o - @angle:ne-px-ne @atom:ne @atom:px @atom:ne - @angle:ne-px-o @atom:ne @atom:px @atom:o - @angle:nf-px-nf @atom:nf @atom:px @atom:nf - @angle:nf-px-o @atom:nf @atom:px @atom:o - @angle:o-px-pe @atom:o @atom:px @atom:pe - @angle:o-px-pf @atom:o @atom:px @atom:pf - @angle:o-px-py @atom:o @atom:px @atom:py - @angle:o-px-sx @atom:o @atom:px @atom:sx - @angle:o-px-sy @atom:o @atom:px @atom:sy - @angle:pe-px-pe @atom:pe @atom:px @atom:pe - @angle:pf-px-pf @atom:pf @atom:px @atom:pf - @angle:py-px-py @atom:py @atom:px @atom:py - @angle:sx-px-sx @atom:sx @atom:px @atom:sx - @angle:sy-px-sy @atom:sy @atom:px @atom:sy - @angle:c3-py-n4 @atom:c3 @atom:py @atom:n4 - @angle:c3-py-na @atom:c3 @atom:py @atom:na - @angle:c3-py-o @atom:c3 @atom:py @atom:o - @angle:c3-py-oh @atom:c3 @atom:py @atom:oh - @angle:c3-py-os @atom:c3 @atom:py @atom:os - @angle:c3-py-px @atom:c3 @atom:py @atom:px - @angle:c3-py-py @atom:c3 @atom:py @atom:py - @angle:c3-py-sx @atom:c3 @atom:py @atom:sx - @angle:ca-py-ca @atom:ca @atom:py @atom:ca - @angle:ca-py-o @atom:ca @atom:py @atom:o - @angle:ca-py-oh @atom:ca @atom:py @atom:oh - @angle:ca-py-os @atom:ca @atom:py @atom:os - @angle:c-py-c3 @atom:c @atom:py @atom:c3 - @angle:c-py-c @atom:c @atom:py @atom:c - @angle:ce-py-ce @atom:ce @atom:py @atom:ce - @angle:ce-py-o @atom:ce @atom:py @atom:o - @angle:ce-py-oh @atom:ce @atom:py @atom:oh - @angle:ce-py-os @atom:ce @atom:py @atom:os - @angle:cf-py-cf @atom:cf @atom:py @atom:cf - @angle:cf-py-o @atom:cf @atom:py @atom:o - @angle:cf-py-oh @atom:cf @atom:py @atom:oh - @angle:cf-py-os @atom:cf @atom:py @atom:os - @angle:c-py-o @atom:c @atom:py @atom:o - @angle:c-py-oh @atom:c @atom:py @atom:oh - @angle:c-py-os @atom:c @atom:py @atom:os - @angle:n3-py-ne @atom:n3 @atom:py @atom:ne - @angle:n4-py-o @atom:n4 @atom:py @atom:o - @angle:n4-py-py @atom:n4 @atom:py @atom:py - @angle:na-py-o @atom:na @atom:py @atom:o - @angle:na-py-py @atom:na @atom:py @atom:py - @angle:ne-py-ne @atom:ne @atom:py @atom:ne - @angle:ne-py-o @atom:ne @atom:py @atom:o - @angle:ne-py-oh @atom:ne @atom:py @atom:oh - @angle:ne-py-os @atom:ne @atom:py @atom:os - @angle:nf-py-nf @atom:nf @atom:py @atom:nf - @angle:nf-py-o @atom:nf @atom:py @atom:o - @angle:nf-py-oh @atom:nf @atom:py @atom:oh - @angle:nf-py-os @atom:nf @atom:py @atom:os - @angle:oh-py-oh @atom:oh @atom:py @atom:oh - @angle:oh-py-pe @atom:oh @atom:py @atom:pe - @angle:oh-py-pf @atom:oh @atom:py @atom:pf - @angle:oh-py-px @atom:oh @atom:py @atom:px - @angle:oh-py-py @atom:oh @atom:py @atom:py - @angle:oh-py-sx @atom:oh @atom:py @atom:sx - @angle:oh-py-sy @atom:oh @atom:py @atom:sy - @angle:o-py-oh @atom:o @atom:py @atom:oh - @angle:o-py-os @atom:o @atom:py @atom:os - @angle:o-py-pe @atom:o @atom:py @atom:pe - @angle:o-py-pf @atom:o @atom:py @atom:pf - @angle:o-py-px @atom:o @atom:py @atom:px - @angle:o-py-py @atom:o @atom:py @atom:py - @angle:os-py-os @atom:os @atom:py @atom:os - @angle:os-py-py @atom:os @atom:py @atom:py - @angle:os-py-sx @atom:os @atom:py @atom:sx - @angle:os-py-sy @atom:os @atom:py @atom:sy - @angle:o-py-sx @atom:o @atom:py @atom:sx - @angle:o-py-sy @atom:o @atom:py @atom:sy - @angle:pe-py-pe @atom:pe @atom:py @atom:pe - @angle:pf-py-pf @atom:pf @atom:py @atom:pf - @angle:py-py-py @atom:py @atom:py @atom:py - @angle:py-py-sx @atom:py @atom:py @atom:sx - @angle:sy-py-sy @atom:sy @atom:py @atom:sy - @angle:c1-s2-o @atom:c1 @atom:s2 @atom:o - @angle:c2-s2-n2 @atom:c2 @atom:s2 @atom:n2 - @angle:c2-s2-o @atom:c2 @atom:s2 @atom:o - @angle:cl-s2-n1 @atom:cl @atom:s2 @atom:n1 - @angle:f-s2-n1 @atom:f @atom:s2 @atom:n1 - @angle:n1-s2-o @atom:n1 @atom:s2 @atom:o - @angle:n2-s2-o @atom:n2 @atom:s2 @atom:o - @angle:o-s2-o @atom:o @atom:s2 @atom:o - @angle:o-s2-s @atom:o @atom:s2 @atom:s - @angle:s-s2-s @atom:s @atom:s2 @atom:s - @angle:br-s4-br @atom:br @atom:s4 @atom:br - @angle:br-s4-c3 @atom:br @atom:s4 @atom:c3 - @angle:br-s4-o @atom:br @atom:s4 @atom:o - @angle:c1-s4-c1 @atom:c1 @atom:s4 @atom:c1 - @angle:c1-s4-o @atom:c1 @atom:s4 @atom:o - @angle:c2-s4-c2 @atom:c2 @atom:s4 @atom:c2 - @angle:c2-s4-c3 @atom:c2 @atom:s4 @atom:c3 - @angle:c2-s4-o @atom:c2 @atom:s4 @atom:o - @angle:c3-s4-c3 @atom:c3 @atom:s4 @atom:c3 - @angle:c3-s4-ca @atom:c3 @atom:s4 @atom:ca - @angle:c3-s4-f @atom:c3 @atom:s4 @atom:f - @angle:c3-s4-hs @atom:c3 @atom:s4 @atom:hs - @angle:c3-s4-i @atom:c3 @atom:s4 @atom:i - @angle:c3-s4-n2 @atom:c3 @atom:s4 @atom:n2 - @angle:c3-s4-n3 @atom:c3 @atom:s4 @atom:n3 - @angle:c3-s4-n @atom:c3 @atom:s4 @atom:n - @angle:c3-s4-n4 @atom:c3 @atom:s4 @atom:n4 - @angle:c3-s4-na @atom:c3 @atom:s4 @atom:na - @angle:c3-s4-nh @atom:c3 @atom:s4 @atom:nh - @angle:c3-s4-no @atom:c3 @atom:s4 @atom:no - @angle:c3-s4-o @atom:c3 @atom:s4 @atom:o - @angle:c3-s4-oh @atom:c3 @atom:s4 @atom:oh - @angle:c3-s4-os @atom:c3 @atom:s4 @atom:os - @angle:c3-s4-p2 @atom:c3 @atom:s4 @atom:p2 - @angle:c3-s4-p3 @atom:c3 @atom:s4 @atom:p3 - @angle:c3-s4-p4 @atom:c3 @atom:s4 @atom:p4 - @angle:c3-s4-p5 @atom:c3 @atom:s4 @atom:p5 - @angle:c3-s4-s4 @atom:c3 @atom:s4 @atom:s4 - @angle:c3-s4-s @atom:c3 @atom:s4 @atom:s - @angle:c3-s4-s6 @atom:c3 @atom:s4 @atom:s6 - @angle:c3-s4-sh @atom:c3 @atom:s4 @atom:sh - @angle:c3-s4-ss @atom:c3 @atom:s4 @atom:ss - @angle:ca-s4-ca @atom:ca @atom:s4 @atom:ca - @angle:ca-s4-o @atom:ca @atom:s4 @atom:o - @angle:c-s4-c3 @atom:c @atom:s4 @atom:c3 - @angle:c-s4-c @atom:c @atom:s4 @atom:c - @angle:cl-s4-cl @atom:cl @atom:s4 @atom:cl - @angle:cl-s4-o @atom:cl @atom:s4 @atom:o - @angle:c-s4-o @atom:c @atom:s4 @atom:o - @angle:cx-s4-cx @atom:cx @atom:s4 @atom:cx - @angle:cx-s4-o @atom:cx @atom:s4 @atom:o - @angle:f-s4-f @atom:f @atom:s4 @atom:f - @angle:f-s4-o @atom:f @atom:s4 @atom:o - @angle:f-s4-s @atom:f @atom:s4 @atom:s - @angle:hs-s4-hs @atom:hs @atom:s4 @atom:hs - @angle:hs-s4-n1 @atom:hs @atom:s4 @atom:n1 - @angle:hs-s4-o @atom:hs @atom:s4 @atom:o - @angle:i-s4-i @atom:i @atom:s4 @atom:i - @angle:i-s4-o @atom:i @atom:s4 @atom:o - @angle:n1-s4-n1 @atom:n1 @atom:s4 @atom:n1 - @angle:n1-s4-o @atom:n1 @atom:s4 @atom:o - @angle:n2-s4-n2 @atom:n2 @atom:s4 @atom:n2 - @angle:n2-s4-o @atom:n2 @atom:s4 @atom:o - @angle:n3-s4-n3 @atom:n3 @atom:s4 @atom:n3 - @angle:n3-s4-o @atom:n3 @atom:s4 @atom:o - @angle:n4-s4-n4 @atom:n4 @atom:s4 @atom:n4 - @angle:n4-s4-o @atom:n4 @atom:s4 @atom:o - @angle:na-s4-na @atom:na @atom:s4 @atom:na - @angle:na-s4-o @atom:na @atom:s4 @atom:o - @angle:nh-s4-nh @atom:nh @atom:s4 @atom:nh - @angle:nh-s4-o @atom:nh @atom:s4 @atom:o - @angle:n-s4-n @atom:n @atom:s4 @atom:n - @angle:n-s4-o @atom:n @atom:s4 @atom:o - @angle:no-s4-no @atom:no @atom:s4 @atom:no - @angle:no-s4-o @atom:no @atom:s4 @atom:o - @angle:oh-s4-oh @atom:oh @atom:s4 @atom:oh - @angle:o-s4-o @atom:o @atom:s4 @atom:o - @angle:o-s4-oh @atom:o @atom:s4 @atom:oh - @angle:o-s4-os @atom:o @atom:s4 @atom:os - @angle:o-s4-p2 @atom:o @atom:s4 @atom:p2 - @angle:o-s4-p3 @atom:o @atom:s4 @atom:p3 - @angle:o-s4-p4 @atom:o @atom:s4 @atom:p4 - @angle:o-s4-p5 @atom:o @atom:s4 @atom:p5 - @angle:o-s4-s4 @atom:o @atom:s4 @atom:s4 - @angle:o-s4-s @atom:o @atom:s4 @atom:s - @angle:o-s4-s6 @atom:o @atom:s4 @atom:s6 - @angle:o-s4-sh @atom:o @atom:s4 @atom:sh - @angle:os-s4-os @atom:os @atom:s4 @atom:os - @angle:o-s4-ss @atom:o @atom:s4 @atom:ss - @angle:p2-s4-p2 @atom:p2 @atom:s4 @atom:p2 - @angle:p3-s4-p3 @atom:p3 @atom:s4 @atom:p3 - @angle:p5-s4-p5 @atom:p5 @atom:s4 @atom:p5 - @angle:s4-s4-s4 @atom:s4 @atom:s4 @atom:s4 - @angle:s4-s4-s6 @atom:s4 @atom:s4 @atom:s6 - @angle:s6-s4-s6 @atom:s6 @atom:s4 @atom:s6 - @angle:sh-s4-sh @atom:sh @atom:s4 @atom:sh - @angle:sh-s4-ss @atom:sh @atom:s4 @atom:ss - @angle:s-s4-s @atom:s @atom:s4 @atom:s - @angle:ss-s4-ss @atom:ss @atom:s4 @atom:ss - @angle:br-s6-br @atom:br @atom:s6 @atom:br - @angle:br-s6-c3 @atom:br @atom:s6 @atom:c3 - @angle:br-s6-f @atom:br @atom:s6 @atom:f - @angle:br-s6-o @atom:br @atom:s6 @atom:o - @angle:c1-s6-c1 @atom:c1 @atom:s6 @atom:c1 - @angle:c1-s6-o @atom:c1 @atom:s6 @atom:o - @angle:c2-s6-c2 @atom:c2 @atom:s6 @atom:c2 - @angle:c2-s6-c3 @atom:c2 @atom:s6 @atom:c3 - @angle:c2-s6-o @atom:c2 @atom:s6 @atom:o - @angle:c3-s6-c3 @atom:c3 @atom:s6 @atom:c3 - @angle:c3-s6-ca @atom:c3 @atom:s6 @atom:ca - @angle:c3-s6-cy @atom:c3 @atom:s6 @atom:cy - @angle:c3-s6-f @atom:c3 @atom:s6 @atom:f - @angle:c3-s6-hs @atom:c3 @atom:s6 @atom:hs - @angle:c3-s6-i @atom:c3 @atom:s6 @atom:i - @angle:c3-s6-n2 @atom:c3 @atom:s6 @atom:n2 - @angle:c3-s6-n3 @atom:c3 @atom:s6 @atom:n3 - @angle:c3-s6-n @atom:c3 @atom:s6 @atom:n - @angle:c3-s6-n4 @atom:c3 @atom:s6 @atom:n4 - @angle:c3-s6-na @atom:c3 @atom:s6 @atom:na - @angle:c3-s6-nh @atom:c3 @atom:s6 @atom:nh - @angle:c3-s6-no @atom:c3 @atom:s6 @atom:no - @angle:c3-s6-o @atom:c3 @atom:s6 @atom:o - @angle:c3-s6-oh @atom:c3 @atom:s6 @atom:oh - @angle:c3-s6-os @atom:c3 @atom:s6 @atom:os - @angle:c3-s6-p2 @atom:c3 @atom:s6 @atom:p2 - @angle:c3-s6-p3 @atom:c3 @atom:s6 @atom:p3 - @angle:c3-s6-p4 @atom:c3 @atom:s6 @atom:p4 - @angle:c3-s6-p5 @atom:c3 @atom:s6 @atom:p5 - @angle:c3-s6-s4 @atom:c3 @atom:s6 @atom:s4 - @angle:c3-s6-s @atom:c3 @atom:s6 @atom:s - @angle:c3-s6-s6 @atom:c3 @atom:s6 @atom:s6 - @angle:c3-s6-sh @atom:c3 @atom:s6 @atom:sh - @angle:c3-s6-ss @atom:c3 @atom:s6 @atom:ss - @angle:ca-s6-ca @atom:ca @atom:s6 @atom:ca - @angle:ca-s6-o @atom:ca @atom:s6 @atom:o - @angle:c-s6-c3 @atom:c @atom:s6 @atom:c3 - @angle:c-s6-c @atom:c @atom:s6 @atom:c - @angle:cc-s6-o @atom:cc @atom:s6 @atom:o - @angle:cl-s6-cl @atom:cl @atom:s6 @atom:cl - @angle:cl-s6-f @atom:cl @atom:s6 @atom:f - @angle:cl-s6-o @atom:cl @atom:s6 @atom:o - @angle:c-s6-o @atom:c @atom:s6 @atom:o - @angle:c-s6-os @atom:c @atom:s6 @atom:os - @angle:cx-s6-cx @atom:cx @atom:s6 @atom:cx - @angle:cy-s6-o @atom:cy @atom:s6 @atom:o - @angle:f-s6-f @atom:f @atom:s6 @atom:f - @angle:f-s6-o @atom:f @atom:s6 @atom:o - @angle:hs-s6-hs @atom:hs @atom:s6 @atom:hs - @angle:hs-s6-n1 @atom:hs @atom:s6 @atom:n1 - @angle:hs-s6-o @atom:hs @atom:s6 @atom:o - @angle:i-s6-i @atom:i @atom:s6 @atom:i - @angle:i-s6-o @atom:i @atom:s6 @atom:o - @angle:n1-s6-n1 @atom:n1 @atom:s6 @atom:n1 - @angle:n1-s6-o @atom:n1 @atom:s6 @atom:o - @angle:n2-s6-n2 @atom:n2 @atom:s6 @atom:n2 - @angle:n2-s6-o @atom:n2 @atom:s6 @atom:o - @angle:n2-s6-oh @atom:n2 @atom:s6 @atom:oh - @angle:n2-s6-os @atom:n2 @atom:s6 @atom:os - @angle:n3-s6-n3 @atom:n3 @atom:s6 @atom:n3 - @angle:n3-s6-o @atom:n3 @atom:s6 @atom:o - @angle:n3-s6-os @atom:n3 @atom:s6 @atom:os - @angle:n4-s6-n4 @atom:n4 @atom:s6 @atom:n4 - @angle:n4-s6-o @atom:n4 @atom:s6 @atom:o - @angle:na-s6-na @atom:na @atom:s6 @atom:na - @angle:na-s6-o @atom:na @atom:s6 @atom:o - @angle:nh-s6-nh @atom:nh @atom:s6 @atom:nh - @angle:nh-s6-o @atom:nh @atom:s6 @atom:o - @angle:n-s6-n @atom:n @atom:s6 @atom:n - @angle:n-s6-o @atom:n @atom:s6 @atom:o - @angle:no-s6-no @atom:no @atom:s6 @atom:no - @angle:no-s6-o @atom:no @atom:s6 @atom:o - @angle:n-s6-os @atom:n @atom:s6 @atom:os - @angle:oh-s6-oh @atom:oh @atom:s6 @atom:oh - @angle:oh-s6-os @atom:oh @atom:s6 @atom:os - @angle:oh-s6-p2 @atom:oh @atom:s6 @atom:p2 - @angle:o-s6-o @atom:o @atom:s6 @atom:o - @angle:o-s6-oh @atom:o @atom:s6 @atom:oh - @angle:o-s6-os @atom:o @atom:s6 @atom:os - @angle:o-s6-p2 @atom:o @atom:s6 @atom:p2 - @angle:o-s6-p3 @atom:o @atom:s6 @atom:p3 - @angle:o-s6-p4 @atom:o @atom:s6 @atom:p4 - @angle:o-s6-p5 @atom:o @atom:s6 @atom:p5 - @angle:o-s6-s4 @atom:o @atom:s6 @atom:s4 - @angle:o-s6-s @atom:o @atom:s6 @atom:s - @angle:o-s6-s6 @atom:o @atom:s6 @atom:s6 - @angle:o-s6-sh @atom:o @atom:s6 @atom:sh - @angle:os-s6-os @atom:os @atom:s6 @atom:os - @angle:o-s6-ss @atom:o @atom:s6 @atom:ss - @angle:p3-s6-p3 @atom:p3 @atom:s6 @atom:p3 - @angle:p5-s6-p5 @atom:p5 @atom:s6 @atom:p5 - @angle:s4-s6-s4 @atom:s4 @atom:s6 @atom:s4 - @angle:s4-s6-s6 @atom:s4 @atom:s6 @atom:s6 - @angle:s6-s6-s6 @atom:s6 @atom:s6 @atom:s6 - @angle:sh-s6-sh @atom:sh @atom:s6 @atom:sh - @angle:sh-s6-ss @atom:sh @atom:s6 @atom:ss - @angle:s-s6-s @atom:s @atom:s6 @atom:s - @angle:ss-s6-ss @atom:ss @atom:s6 @atom:ss - @angle:br-sh-hs @atom:br @atom:sh @atom:hs - @angle:c1-sh-hs @atom:c1 @atom:sh @atom:hs - @angle:c2-sh-hs @atom:c2 @atom:sh @atom:hs - @angle:c3-sh-hs @atom:c3 @atom:sh @atom:hs - @angle:ca-sh-hs @atom:ca @atom:sh @atom:hs - @angle:cc-sh-hs @atom:cc @atom:sh @atom:hs - @angle:c-sh-hs @atom:c @atom:sh @atom:hs - @angle:f-sh-hs @atom:f @atom:sh @atom:hs - @angle:hs-sh-hs @atom:hs @atom:sh @atom:hs - @angle:hs-sh-i @atom:hs @atom:sh @atom:i - @angle:hs-sh-n1 @atom:hs @atom:sh @atom:n1 - @angle:hs-sh-n2 @atom:hs @atom:sh @atom:n2 - @angle:hs-sh-n @atom:hs @atom:sh @atom:n - @angle:hs-sh-n3 @atom:hs @atom:sh @atom:n3 - @angle:hs-sh-n4 @atom:hs @atom:sh @atom:n4 - @angle:hs-sh-na @atom:hs @atom:sh @atom:na - @angle:hs-sh-nh @atom:hs @atom:sh @atom:nh - @angle:hs-sh-no @atom:hs @atom:sh @atom:no - @angle:hs-sh-o @atom:hs @atom:sh @atom:o - @angle:hs-sh-oh @atom:hs @atom:sh @atom:oh - @angle:hs-sh-os @atom:hs @atom:sh @atom:os - @angle:hs-sh-p2 @atom:hs @atom:sh @atom:p2 - @angle:hs-sh-p3 @atom:hs @atom:sh @atom:p3 - @angle:hs-sh-p4 @atom:hs @atom:sh @atom:p4 - @angle:hs-sh-p5 @atom:hs @atom:sh @atom:p5 - @angle:hs-sh-s @atom:hs @atom:sh @atom:s - @angle:hs-sh-s4 @atom:hs @atom:sh @atom:s4 - @angle:hs-sh-s6 @atom:hs @atom:sh @atom:s6 - @angle:hs-sh-sh @atom:hs @atom:sh @atom:sh - @angle:hs-sh-ss @atom:hs @atom:sh @atom:ss - @angle:br-ss-br @atom:br @atom:ss @atom:br - @angle:br-ss-c3 @atom:br @atom:ss @atom:c3 - @angle:c1-ss-c1 @atom:c1 @atom:ss @atom:c1 - @angle:c1-ss-c3 @atom:c1 @atom:ss @atom:c3 - @angle:c2-ss-c2 @atom:c2 @atom:ss @atom:c2 - @angle:c2-ss-c3 @atom:c2 @atom:ss @atom:c3 - @angle:c2-ss-cy @atom:c2 @atom:ss @atom:cy - @angle:c2-ss-n2 @atom:c2 @atom:ss @atom:n2 - @angle:c2-ss-na @atom:c2 @atom:ss @atom:na - @angle:c2-ss-os @atom:c2 @atom:ss @atom:os - @angle:c2-ss-ss @atom:c2 @atom:ss @atom:ss - @angle:c3-ss-c3 @atom:c3 @atom:ss @atom:c3 - @angle:c3-ss-ca @atom:c3 @atom:ss @atom:ca - @angle:c3-ss-cc @atom:c3 @atom:ss @atom:cc - @angle:c3-ss-cd @atom:c3 @atom:ss @atom:cd - @angle:c3-ss-cl @atom:c3 @atom:ss @atom:cl - @angle:c3-ss-cy @atom:c3 @atom:ss @atom:cy - @angle:c3-ss-f @atom:c3 @atom:ss @atom:f - @angle:c3-ss-i @atom:c3 @atom:ss @atom:i - @angle:c3-ss-n1 @atom:c3 @atom:ss @atom:n1 - @angle:c3-ss-n2 @atom:c3 @atom:ss @atom:n2 - @angle:c3-ss-n3 @atom:c3 @atom:ss @atom:n3 - @angle:c3-ss-n @atom:c3 @atom:ss @atom:n - @angle:c3-ss-n4 @atom:c3 @atom:ss @atom:n4 - @angle:c3-ss-na @atom:c3 @atom:ss @atom:na - @angle:c3-ss-nh @atom:c3 @atom:ss @atom:nh - @angle:c3-ss-no @atom:c3 @atom:ss @atom:no - @angle:c3-ss-o @atom:c3 @atom:ss @atom:o - @angle:c3-ss-oh @atom:c3 @atom:ss @atom:oh - @angle:c3-ss-os @atom:c3 @atom:ss @atom:os - @angle:c3-ss-p2 @atom:c3 @atom:ss @atom:p2 - @angle:c3-ss-p3 @atom:c3 @atom:ss @atom:p3 - @angle:c3-ss-p4 @atom:c3 @atom:ss @atom:p4 - @angle:c3-ss-p5 @atom:c3 @atom:ss @atom:p5 - @angle:c3-ss-s4 @atom:c3 @atom:ss @atom:s4 - @angle:c3-ss-s @atom:c3 @atom:ss @atom:s - @angle:c3-ss-s6 @atom:c3 @atom:ss @atom:s6 - @angle:c3-ss-sh @atom:c3 @atom:ss @atom:sh - @angle:c3-ss-ss @atom:c3 @atom:ss @atom:ss - @angle:ca-ss-ca @atom:ca @atom:ss @atom:ca - @angle:ca-ss-cc @atom:ca @atom:ss @atom:cc - @angle:ca-ss-cd @atom:ca @atom:ss @atom:cd - @angle:ca-ss-cl @atom:ca @atom:ss @atom:cl - @angle:ca-ss-n @atom:ca @atom:ss @atom:n - @angle:ca-ss-na @atom:ca @atom:ss @atom:na - @angle:ca-ss-nc @atom:ca @atom:ss @atom:nc - @angle:ca-ss-nd @atom:ca @atom:ss @atom:nd - @angle:ca-ss-ss @atom:ca @atom:ss @atom:ss - @angle:c-ss-c2 @atom:c @atom:ss @atom:c2 - @angle:c-ss-c3 @atom:c @atom:ss @atom:c3 - @angle:c-ss-c @atom:c @atom:ss @atom:c - @angle:c-ss-cc @atom:c @atom:ss @atom:cc - @angle:cc-ss-cc @atom:cc @atom:ss @atom:cc - @angle:cc-ss-cd @atom:cc @atom:ss @atom:cd - @angle:cc-ss-n @atom:cc @atom:ss @atom:n - @angle:cc-ss-na @atom:cc @atom:ss @atom:na - @angle:cc-ss-nc @atom:cc @atom:ss @atom:nc - @angle:cc-ss-os @atom:cc @atom:ss @atom:os - @angle:cc-ss-ss @atom:cc @atom:ss @atom:ss - @angle:cd-ss-cd @atom:cd @atom:ss @atom:cd - @angle:cd-ss-n @atom:cd @atom:ss @atom:n - @angle:cd-ss-na @atom:cd @atom:ss @atom:na - @angle:cd-ss-nd @atom:cd @atom:ss @atom:nd - @angle:cd-ss-os @atom:cd @atom:ss @atom:os - @angle:cd-ss-ss @atom:cd @atom:ss @atom:ss - @angle:cl-ss-cl @atom:cl @atom:ss @atom:cl - @angle:cx-ss-cx @atom:cx @atom:ss @atom:cx - @angle:f-ss-f @atom:f @atom:ss @atom:f - @angle:f-ss-ss @atom:f @atom:ss @atom:ss - @angle:i-ss-i @atom:i @atom:ss @atom:i - @angle:n1-ss-n1 @atom:n1 @atom:ss @atom:n1 - @angle:n2-ss-n2 @atom:n2 @atom:ss @atom:n2 - @angle:n3-ss-n3 @atom:n3 @atom:ss @atom:n3 - @angle:n4-ss-n4 @atom:n4 @atom:ss @atom:n4 - @angle:na-ss-na @atom:na @atom:ss @atom:na - @angle:nc-ss-nc @atom:nc @atom:ss @atom:nc - @angle:nd-ss-nd @atom:nd @atom:ss @atom:nd - @angle:nh-ss-nh @atom:nh @atom:ss @atom:nh - @angle:n-ss-n @atom:n @atom:ss @atom:n - @angle:no-ss-no @atom:no @atom:ss @atom:no - @angle:oh-ss-oh @atom:oh @atom:ss @atom:oh - @angle:o-ss-o @atom:o @atom:ss @atom:o - @angle:o-ss-p5 @atom:o @atom:ss @atom:p5 - @angle:o-ss-s6 @atom:o @atom:ss @atom:s6 - @angle:os-ss-os @atom:os @atom:ss @atom:os - @angle:o-ss-ss @atom:o @atom:ss @atom:ss - @angle:p2-ss-p2 @atom:p2 @atom:ss @atom:p2 - @angle:p3-ss-p3 @atom:p3 @atom:ss @atom:p3 - @angle:p5-ss-p5 @atom:p5 @atom:ss @atom:p5 - @angle:s4-ss-s4 @atom:s4 @atom:ss @atom:s4 - @angle:s4-ss-s6 @atom:s4 @atom:ss @atom:s6 - @angle:s6-ss-s6 @atom:s6 @atom:ss @atom:s6 - @angle:sh-ss-sh @atom:sh @atom:ss @atom:sh - @angle:sh-ss-ss @atom:sh @atom:ss @atom:ss - @angle:s-ss-s @atom:s @atom:ss @atom:s - @angle:ss-ss-ss @atom:ss @atom:ss @atom:ss - @angle:c3-sx-ca @atom:c3 @atom:sx @atom:ca - @angle:c3-sx-cc @atom:c3 @atom:sx @atom:cc - @angle:c3-sx-ce @atom:c3 @atom:sx @atom:ce - @angle:c3-sx-cf @atom:c3 @atom:sx @atom:cf - @angle:c3-sx-ne @atom:c3 @atom:sx @atom:ne - @angle:c3-sx-nf @atom:c3 @atom:sx @atom:nf - @angle:c3-sx-o @atom:c3 @atom:sx @atom:o - @angle:c3-sx-pe @atom:c3 @atom:sx @atom:pe - @angle:c3-sx-pf @atom:c3 @atom:sx @atom:pf - @angle:c3-sx-px @atom:c3 @atom:sx @atom:px - @angle:c3-sx-py @atom:c3 @atom:sx @atom:py - @angle:c3-sx-sx @atom:c3 @atom:sx @atom:sx - @angle:c3-sx-sy @atom:c3 @atom:sx @atom:sy - @angle:ca-sx-ca @atom:ca @atom:sx @atom:ca - @angle:ca-sx-o @atom:ca @atom:sx @atom:o - @angle:c-sx-c3 @atom:c @atom:sx @atom:c3 - @angle:c-sx-c @atom:c @atom:sx @atom:c - @angle:cc-sx-o @atom:cc @atom:sx @atom:o - @angle:ce-sx-ce @atom:ce @atom:sx @atom:ce - @angle:ce-sx-o @atom:ce @atom:sx @atom:o - @angle:cf-sx-cf @atom:cf @atom:sx @atom:cf - @angle:cf-sx-o @atom:cf @atom:sx @atom:o - @angle:c-sx-o @atom:c @atom:sx @atom:o - @angle:ne-sx-ne @atom:ne @atom:sx @atom:ne - @angle:ne-sx-o @atom:ne @atom:sx @atom:o - @angle:nf-sx-nf @atom:nf @atom:sx @atom:nf - @angle:nf-sx-o @atom:nf @atom:sx @atom:o - @angle:o-sx-pe @atom:o @atom:sx @atom:pe - @angle:o-sx-pf @atom:o @atom:sx @atom:pf - @angle:o-sx-px @atom:o @atom:sx @atom:px - @angle:o-sx-py @atom:o @atom:sx @atom:py - @angle:o-sx-sx @atom:o @atom:sx @atom:sx - @angle:o-sx-sy @atom:o @atom:sx @atom:sy - @angle:pe-sx-pe @atom:pe @atom:sx @atom:pe - @angle:pf-sx-pf @atom:pf @atom:sx @atom:pf - @angle:py-sx-py @atom:py @atom:sx @atom:py - @angle:sx-sx-sx @atom:sx @atom:sx @atom:sx - @angle:sy-sx-sy @atom:sy @atom:sx @atom:sy - @angle:c3-sy-ca @atom:c3 @atom:sy @atom:ca - @angle:c3-sy-cc @atom:c3 @atom:sy @atom:cc - @angle:c3-sy-ce @atom:c3 @atom:sy @atom:ce - @angle:c3-sy-cf @atom:c3 @atom:sy @atom:cf - @angle:c3-sy-ne @atom:c3 @atom:sy @atom:ne - @angle:c3-sy-nf @atom:c3 @atom:sy @atom:nf - @angle:c3-sy-o @atom:c3 @atom:sy @atom:o - @angle:c3-sy-pe @atom:c3 @atom:sy @atom:pe - @angle:c3-sy-pf @atom:c3 @atom:sy @atom:pf - @angle:c3-sy-px @atom:c3 @atom:sy @atom:px - @angle:c3-sy-py @atom:c3 @atom:sy @atom:py - @angle:c3-sy-sx @atom:c3 @atom:sy @atom:sx - @angle:c3-sy-sy @atom:c3 @atom:sy @atom:sy - @angle:ca-sy-ca @atom:ca @atom:sy @atom:ca - @angle:ca-sy-cc @atom:ca @atom:sy @atom:cc - @angle:ca-sy-n3 @atom:ca @atom:sy @atom:n3 - @angle:ca-sy-n @atom:ca @atom:sy @atom:n - @angle:ca-sy-ne @atom:ca @atom:sy @atom:ne - @angle:ca-sy-nh @atom:ca @atom:sy @atom:nh - @angle:ca-sy-o @atom:ca @atom:sy @atom:o - @angle:ca-sy-oh @atom:ca @atom:sy @atom:oh - @angle:ca-sy-os @atom:ca @atom:sy @atom:os - @angle:c-sy-c3 @atom:c @atom:sy @atom:c3 - @angle:c-sy-c @atom:c @atom:sy @atom:c - @angle:cc-sy-n3 @atom:cc @atom:sy @atom:n3 - @angle:cc-sy-o @atom:cc @atom:sy @atom:o - @angle:cd-sy-n3 @atom:cd @atom:sy @atom:n3 - @angle:cd-sy-nh @atom:cd @atom:sy @atom:nh - @angle:cd-sy-o @atom:cd @atom:sy @atom:o - @angle:ce-sy-ce @atom:ce @atom:sy @atom:ce - @angle:ce-sy-o @atom:ce @atom:sy @atom:o - @angle:cf-sy-cf @atom:cf @atom:sy @atom:cf - @angle:cf-sy-o @atom:cf @atom:sy @atom:o - @angle:c-sy-o @atom:c @atom:sy @atom:o - @angle:f-sy-o @atom:f @atom:sy @atom:o - @angle:n2-sy-o @atom:n2 @atom:sy @atom:o - @angle:n3-sy-ne @atom:n3 @atom:sy @atom:ne - @angle:n3-sy-o @atom:n3 @atom:sy @atom:o - @angle:na-sy-na @atom:na @atom:sy @atom:na - @angle:nc-sy-nc @atom:nc @atom:sy @atom:nc - @angle:nd-sy-nd @atom:nd @atom:sy @atom:nd - @angle:ne-sy-ne @atom:ne @atom:sy @atom:ne - @angle:ne-sy-o @atom:ne @atom:sy @atom:o - @angle:nf-sy-nf @atom:nf @atom:sy @atom:nf - @angle:nf-sy-o @atom:nf @atom:sy @atom:o - @angle:nh-sy-o @atom:nh @atom:sy @atom:o - @angle:n-sy-o @atom:n @atom:sy @atom:o - @angle:o-sy-o @atom:o @atom:sy @atom:o - @angle:o-sy-oh @atom:o @atom:sy @atom:oh - @angle:o-sy-os @atom:o @atom:sy @atom:os - @angle:o-sy-pe @atom:o @atom:sy @atom:pe - @angle:o-sy-pf @atom:o @atom:sy @atom:pf - @angle:o-sy-px @atom:o @atom:sy @atom:px - @angle:o-sy-py @atom:o @atom:sy @atom:py - @angle:o-sy-sx @atom:o @atom:sy @atom:sx - @angle:o-sy-sy @atom:o @atom:sy @atom:sy - @angle:py-sy-py @atom:py @atom:sy @atom:py - @angle:sx-sy-sx @atom:sx @atom:sy @atom:sx - @angle:sy-sy-sy @atom:sy @atom:sy @atom:sy - @angle:c2-c1-cf @atom:c2 @atom:c1 @atom:cf - @angle:c3-c1-ch @atom:c3 @atom:c1 @atom:ch - @angle:nf-c1-s @atom:nf @atom:c1 @atom:s - @angle:br-c2-cf @atom:br @atom:c2 @atom:cf - @angle:cd-c2-h4 @atom:cd @atom:c2 @atom:h4 - @angle:cd-c2-nh @atom:cd @atom:c2 @atom:nh - @angle:cd-c2-o @atom:cd @atom:c2 @atom:o - @angle:cf-c2-cl @atom:cf @atom:c2 @atom:cl - @angle:cf-c2-h4 @atom:cf @atom:c2 @atom:h4 - @angle:cf-c2-na @atom:cf @atom:c2 @atom:na - @angle:cf-c2-nh @atom:cf @atom:c2 @atom:nh - @angle:cf-c2-no @atom:cf @atom:c2 @atom:no - @angle:cf-c2-o @atom:cf @atom:c2 @atom:o - @angle:cf-c2-oh @atom:cf @atom:c2 @atom:oh - @angle:cf-c2-os @atom:cf @atom:c2 @atom:os - @angle:h4-c2-nf @atom:h4 @atom:c2 @atom:nf - @angle:h5-c2-nf @atom:h5 @atom:c2 @atom:nf - @angle:nf-c2-os @atom:nf @atom:c2 @atom:os - @angle:nf-c2-ss @atom:nf @atom:c2 @atom:ss - @angle:n-c2-nf @atom:n @atom:c2 @atom:nf - @angle:ca-c3-cf @atom:ca @atom:c3 @atom:cf - @angle:cd-c3-cx @atom:cd @atom:c3 @atom:cx - @angle:c-c3-cf @atom:c @atom:c3 @atom:cf - @angle:cd-c3-hx @atom:cd @atom:c3 @atom:hx - @angle:cd-c3-n2 @atom:cd @atom:c3 @atom:n2 - @angle:cd-c3-n4 @atom:cd @atom:c3 @atom:n4 - @angle:cd-c3-na @atom:cd @atom:c3 @atom:na - @angle:cd-c3-p5 @atom:cd @atom:c3 @atom:p5 - @angle:cf-c3-cf @atom:cf @atom:c3 @atom:cf - @angle:cf-c3-n @atom:cf @atom:c3 @atom:n - @angle:cf-c3-oh @atom:cf @atom:c3 @atom:oh - @angle:cf-c3-os @atom:cf @atom:c3 @atom:os - @angle:cf-c3-ss @atom:cf @atom:c3 @atom:ss - @angle:cd-ca-cq @atom:cd @atom:ca @atom:cq - @angle:cf-ca-na @atom:cf @atom:ca @atom:na - @angle:ch-ca-cq @atom:ch @atom:ca @atom:cq - @angle:cl-ca-cq @atom:cl @atom:ca @atom:cq - @angle:cq-ca-f @atom:cq @atom:ca @atom:f - @angle:cq-ca-h4 @atom:cq @atom:ca @atom:h4 - @angle:cq-ca-na @atom:cq @atom:ca @atom:na - @angle:cq-ca-nb @atom:cq @atom:ca @atom:nb - @angle:cq-ca-nh @atom:cq @atom:ca @atom:nh - @angle:cq-ca-oh @atom:cq @atom:ca @atom:oh - @angle:cq-ca-ss @atom:cq @atom:ca @atom:ss - @angle:ca-c-nf @atom:ca @atom:c @atom:nf - @angle:br-cd-c @atom:br @atom:cd @atom:c - @angle:br-cd-cd @atom:br @atom:cd @atom:cd - @angle:br-cd-cc @atom:br @atom:cd @atom:cc - @angle:br-cd-na @atom:br @atom:cd @atom:na - @angle:ca-cd-cf @atom:ca @atom:cd @atom:cf - @angle:ca-cd-nh @atom:ca @atom:cd @atom:nh - @angle:cd-c-cf @atom:cd @atom:c @atom:cf - @angle:cd-cd-f @atom:cd @atom:cd @atom:f - @angle:c-cd-ch @atom:c @atom:cd @atom:ch - @angle:cd-cd-sy @atom:cd @atom:cd @atom:sy - @angle:cc-cd-f @atom:cc @atom:cd @atom:f - @angle:cc-cd-no @atom:cc @atom:cd @atom:no - @angle:c-cd-f @atom:c @atom:cd @atom:f - @angle:ch-cd-na @atom:ch @atom:cd @atom:na - @angle:ch-cd-ss @atom:ch @atom:cd @atom:ss - @angle:cd-c-h4 @atom:cd @atom:c @atom:h4 - @angle:cl-cd-na @atom:cl @atom:cd @atom:na - @angle:cl-cd-ss @atom:cl @atom:cd @atom:ss - @angle:c-cd-nf @atom:c @atom:cd @atom:nf - @angle:cd-c-s @atom:cd @atom:c @atom:s - @angle:cd-c-ss @atom:cd @atom:c @atom:ss - @angle:cx-cd-nc @atom:cx @atom:cd @atom:nc - @angle:cx-cd-os @atom:cx @atom:cd @atom:os - @angle:cc-c-cx @atom:cc @atom:c @atom:cx - @angle:cc-c-nc @atom:cc @atom:c @atom:nc - @angle:cf-c-cx @atom:cf @atom:c @atom:cx - @angle:cf-c-h4 @atom:cf @atom:c @atom:h4 - @angle:cf-c-ss @atom:cf @atom:c @atom:ss - @angle:na-cd-no @atom:na @atom:cd @atom:no - @angle:na-cd-oh @atom:na @atom:cd @atom:oh - @angle:na-cd-sx @atom:na @atom:cd @atom:sx - @angle:na-cd-sy @atom:na @atom:cd @atom:sy - @angle:nd-cd-no @atom:nd @atom:cd @atom:no - @angle:nc-cd-nc @atom:nc @atom:cd @atom:nc - @angle:nc-cd-nf @atom:nc @atom:cd @atom:nf - @angle:nc-cd-no @atom:nc @atom:cd @atom:no - @angle:nc-cd-sh @atom:nc @atom:cd @atom:sh - @angle:nc-cd-sx @atom:nc @atom:cd @atom:sx - @angle:nc-cd-sy @atom:nc @atom:cd @atom:sy - @angle:nf-cd-ss @atom:nf @atom:cd @atom:ss - @angle:n-cd-n2 @atom:n @atom:cd @atom:n2 - @angle:no-cd-os @atom:no @atom:cd @atom:os - @angle:no-cd-ss @atom:no @atom:cd @atom:ss - @angle:ca-cc-cf @atom:ca @atom:cc @atom:cf - @angle:ca-cc-na @atom:ca @atom:cc @atom:na - @angle:cd-cc-cg @atom:cd @atom:cc @atom:cg - @angle:cd-cc-cy @atom:cd @atom:cc @atom:cy - @angle:cd-cc-nd @atom:cd @atom:cc @atom:nd - @angle:cc-cc-cy @atom:cc @atom:cc @atom:cy - @angle:cf-cc-nc @atom:cf @atom:cc @atom:nc - @angle:c-cc-h4 @atom:c @atom:cc @atom:h4 - @angle:na-cc-nh @atom:na @atom:cc @atom:nh - @angle:na-cc-ss @atom:na @atom:cc @atom:ss - @angle:nc-cc-nc @atom:nc @atom:cc @atom:nc - @angle:oh-cc-os @atom:oh @atom:cc @atom:os - @angle:c2-cf-cl @atom:c2 @atom:cf @atom:cl - @angle:c2-cf-h4 @atom:c2 @atom:cf @atom:h4 - @angle:c2-cf-n1 @atom:c2 @atom:cf @atom:n1 - @angle:c2-cf-na @atom:c2 @atom:cf @atom:na - @angle:c2-cf-oh @atom:c2 @atom:cf @atom:oh - @angle:c3-cf-ch @atom:c3 @atom:cf @atom:ch - @angle:c3-cf-ne @atom:c3 @atom:cf @atom:ne - @angle:c3-cf-nh @atom:c3 @atom:cf @atom:nh - @angle:ca-cf-cf @atom:ca @atom:cf @atom:cf - @angle:ca-cf-cl @atom:ca @atom:cf @atom:cl - @angle:ca-cf-h4 @atom:ca @atom:cf @atom:h4 - @angle:ca-cf-nh @atom:ca @atom:cf @atom:nh - @angle:ca-cf-os @atom:ca @atom:cf @atom:os - @angle:ca-cf-ss @atom:ca @atom:cf @atom:ss - @angle:c-cf-ca @atom:c @atom:cf @atom:ca - @angle:cd-cf-cc @atom:cd @atom:cf @atom:cc - @angle:c-cf-cf @atom:c @atom:cf @atom:cf - @angle:c-cf-ch @atom:c @atom:cf @atom:ch - @angle:cd-cf-h4 @atom:cd @atom:cf @atom:h4 - @angle:c-cf-cl @atom:c @atom:cf @atom:cl - @angle:cd-cf-nh @atom:cd @atom:cf @atom:nh - @angle:c-cf-cy @atom:c @atom:cf @atom:cy - @angle:cf-cf-cl @atom:cf @atom:cf @atom:cl - @angle:cf-cf-oh @atom:cf @atom:cf @atom:oh - @angle:ce-cf-cy @atom:ce @atom:cf @atom:cy - @angle:ce-cf-h4 @atom:ce @atom:cf @atom:h4 - @angle:ce-cf-n1 @atom:ce @atom:cf @atom:n1 - @angle:ce-cf-nh @atom:ce @atom:cf @atom:nh - @angle:ch-cf-n2 @atom:ch @atom:cf @atom:n2 - @angle:c-cf-oh @atom:c @atom:cf @atom:oh - @angle:c-cf-os @atom:c @atom:cf @atom:os - @angle:h4-cf-n1 @atom:h4 @atom:cf @atom:n1 - @angle:h4-cf-nf @atom:h4 @atom:cf @atom:nf - @angle:n2-cf-os @atom:n2 @atom:cf @atom:os - @angle:n2-cf-ss @atom:n2 @atom:cf @atom:ss - @angle:nf-cf-nh @atom:nf @atom:cf @atom:nh - @angle:ne-cf-nh @atom:ne @atom:cf @atom:nh - @angle:ca-ce-cd @atom:ca @atom:ce @atom:cd - @angle:c-ce-cc @atom:c @atom:ce @atom:cc - @angle:c-ce-n2 @atom:c @atom:ce @atom:n2 - @angle:h4-ce-nf @atom:h4 @atom:ce @atom:nf - @angle:c1-ch-cd @atom:c1 @atom:ch @atom:cd - @angle:ch-cg-cg @atom:ch @atom:cg @atom:cg - @angle:n-c-nf @atom:n @atom:c @atom:nf - @angle:ca-cq-na @atom:ca @atom:cq @atom:na - @angle:nb-cq-nb @atom:nb @atom:cq @atom:nb - @angle:cd-cx-hc @atom:cd @atom:cx @atom:hc - @angle:cf-cy-h2 @atom:cf @atom:cy @atom:h2 - @angle:cf-cy-n @atom:cf @atom:cy @atom:n - @angle:cf-cy-ss @atom:cf @atom:cy @atom:ss - @angle:cd-n2-na @atom:cd @atom:n2 @atom:na - @angle:cd-n2-nh @atom:cd @atom:n2 @atom:nh - @angle:c3-n4-cd @atom:c3 @atom:n4 @atom:cd - @angle:c3-na-cq @atom:c3 @atom:na @atom:cq - @angle:ca-na-cq @atom:ca @atom:na @atom:cq - @angle:cd-na-cf @atom:cd @atom:na @atom:cf - @angle:cq-nb-nb @atom:cq @atom:nb @atom:nb - @angle:c-n-cf @atom:c @atom:n @atom:cf - @angle:ca-nc-nd @atom:ca @atom:nc @atom:nd - @angle:c2-nf-ch @atom:c2 @atom:nf @atom:ch - @angle:c-nf-sy @atom:c @atom:nf @atom:sy - @angle:c3-nh-ce @atom:c3 @atom:nh @atom:ce - @angle:cd-nh-n2 @atom:cd @atom:nh @atom:n2 - @angle:cd-nh-sy @atom:cd @atom:nh @atom:sy - @angle:cf-nh-sy @atom:cf @atom:nh @atom:sy - @angle:hn-n-nd @atom:hn @atom:n @atom:nd - @angle:cd-no-o @atom:cd @atom:no @atom:o - @angle:n3-py-nf @atom:n3 @atom:py @atom:nf - @angle:cd-s6-o @atom:cd @atom:s6 @atom:o - @angle:cd-sh-hs @atom:cd @atom:sh @atom:hs - @angle:c-ss-cd @atom:c @atom:ss @atom:cd - @angle:c3-sx-cd @atom:c3 @atom:sx @atom:cd - @angle:cd-sx-o @atom:cd @atom:sx @atom:o - @angle:c3-sy-cd @atom:c3 @atom:sy @atom:cd - @angle:ca-sy-cd @atom:ca @atom:sy @atom:cd - @angle:ca-sy-nf @atom:ca @atom:sy @atom:nf - @angle:cc-sy-nh @atom:cc @atom:sy @atom:nh - @angle:n3-sy-nf @atom:n3 @atom:sy @atom:nf - } # (end of Angles By Type) - - write_once("In Settings") { - dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0 # same as X-c-c1-X - dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0 # optimized by Junmei Wang, Jan-2013 - dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0 # statistic value - dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0 # statistic value - dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0 # AA,NMA (no c-n3, c-n4, c-nh) - dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0 # double bond, same as X-c2-n2-X - dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0 # same as X-C-NC-X - dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0 # same as X-C-NC-X - dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0 # - dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0 # - dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0 # double bond, same as X-c2-p2-X - dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0 # estimated - dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0 # estimated - dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0 # - dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0 # - dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0 # - dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0 # - dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0 # - dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0 # - dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0 # - dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0 # - dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0 # - dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0 # - dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0 # - dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 - dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 - dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0 # optimized by Junmei Wang, March 2013 - dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0 # - dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0 # single bond - dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0 # single bond - dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0 # statistiv value from parm94 - dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0 # statistiv value from parm94 - dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0 # intrpol. - dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0 # intrpol. - dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0 # - dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0 # - dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0 # parm99 - dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0 # parm99 - dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0 # single bond - dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0 # single bond - dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0 # - dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0 # - dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0 # - dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0 # - dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0 # - dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0 # - dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0 # - dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0 # - dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X - dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X - dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X - dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X - dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0 # - dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0 # - dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0 # - dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0 # - dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0 # - dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0 # - dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X - dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X - dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0 # - dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0 # - dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0 # - dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0 # - dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0 # - dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0 # - dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X - dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X - dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0 # Junmei et al, 99 - dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0 # same as X-ca-oh-X - dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X - dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X - dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0 # - dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0 # estimated, same as X-ca-p4-X - dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0 # - dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0 # estimated, same as X-ca-p5-X - dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0 # - dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0 # - dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0 # estimated, same as X-ca-s4-X - dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0 # - dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0 # estimated, same as X-ca-s6-X - dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0 # - dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0 # - dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0 # - dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0 # - dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0 # - dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0 # - dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0 # - dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0 # - dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0 # - dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0 # - dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0 # - dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0 # - dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0 # - dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0 # - dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0 # - dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0 # - dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0 # - dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0 # - dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0 # - dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0 # single bond, intrpol - dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0 # single bond, intrpol - dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X - dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X - dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0 # - dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0 # - dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0 # - dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0 # - dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0 # - dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0 # - dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0 # - dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0 # - dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0 # - dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0 # - dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0 # - dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0 # - dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0 # single bond - dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0 # single bond - dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0 # - dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0 # - dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 # - dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 # - dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0 # - dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0 # - dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0 # - dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0 # - dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0 # - dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0 # - dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0 # - dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0 # - dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0 # - dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0 # - dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0 # - dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0 # - dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0 # - dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0 # - dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0 # - dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0 # - dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0 # - dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0 # - dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0 # - dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0 # - dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0 # - dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0 # - dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0 # - dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0 # - dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0 # - dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0 # - dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0 # - dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0 # - dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0 # - dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0 # - dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0 # - dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0 # - dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0 # - dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0 # - dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0 # - dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0 # - dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0 # - dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0 # - dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0 # - dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0 # - dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0 # - dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0 # - dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0 # - dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0 # - dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0 # - dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0 # - dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0 # - dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0 # - dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0 # - dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0 # - dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0 # - dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0 # - dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0 # - dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0 # - dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0 # - dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0 # - dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0 # - dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0 # - dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0 # - dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0 # - dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0 # - dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0 # - dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0 # - dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0 # - dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0 # - dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0 # - dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0 # - dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0 # - dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0 # - dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0 # - dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0 # - dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0 # - dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0 # - dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0 # - dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0 # - dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0 # - dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0 # - dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0 # - dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0 # - dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0 # - dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0 # - dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0 # - dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0 # - dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0 # - dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0 # - dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0 # - dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0 # - dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0 # - dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0 # - dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0 # - dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0 # - dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0 # - dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0 # - dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0 # - dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0 # - dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0 # - dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0 # - dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0 # - dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0 # - dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0 # - dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0 # - dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0 # - dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0 # - dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0 # - dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0 # - dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0 # - dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0 # - dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0 # - dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0 # - dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0 # - dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0 # - dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0 # - dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0 # - dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0 # - dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0 # - dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0 # - dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0 # - dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0 # - dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0 # - dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0 # - dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0 # - dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0 # - dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0 # - dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0 # - dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0 # - dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0 # - dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0 # - dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0 # - dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0 # - dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0 # - dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0 # NEW - dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0 # NEW - dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0 # NEW - dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0 # NEW - dihedral_coeff @dihedral:c3-c-sh-hs fourier 2 2.25 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:c2-c2-ss-c3 fourier 2 1.1 2 180.0 0.7 3 180.0 # - dihedral_coeff @dihedral:c2-c2-n-c fourier 2 0.65 2 180.0 1.2 1 180.0 # - dihedral_coeff @dihedral:c-n-p2-c2 fourier 2 1.0 2 180.0 1.9 1 180.0 # - dihedral_coeff @dihedral:n-c3-c-n fourier 2 1.7 1 180.0 2.0 2 180.0 # - dihedral_coeff @dihedral:c-n-c3-c fourier 2 0.85 2 180.0 0.8 1 0.0 # - dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.5 4 180.0 0.15 3 180.0 0.53 1 0.0 # phi,psi,parm94 - dihedral_coeff @dihedral:c3-c3-c-n fourier 2 0.1 4 0.0 0.07 2 0.0 # phi,psi,parm94 - dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.5 2 0.0 0.6 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:c3-n3-nh-ca fourier 2 1.9 2 0.0 1.9 3 0.0 # - dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0 # - dihedral_coeff @dihedral:ca-nh-oh-ho fourier 2 1.2 1 0.0 1.5 2 0.0 # - dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.15 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.16 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.38 3 180.0 1.15 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 2 0.16 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 6.65 2 180.0 1.9 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.18 3 0.0 0.25 2 180.0 0.2 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c3-n3-c3 fourier 2 0.3 3 0.0 0.48 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c3-os-c3 fourier 2 0.383 3 0.0 0.1 2 180.0 # - dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-os-c3-os fourier 3 0.1 3 0.0 0.85 2 180.0 1.35 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0 # parm98.dat, TC,PC,PAK - dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:os-c3-c3-os fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:os-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:f-c3-c3-f fourier 2 0.0 3 0.0 1.2 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.0 3 0.0 0.45 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.0 3 0.0 0.0 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:* - @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:* - @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:* - @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:* - @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:* - @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:* - @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:* - @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:* - @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:* - @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:* - @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:* - @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:* - @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:* - @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:* - @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:* - @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:* - @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:* - @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:* - @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:* - @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:* - @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:* - @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* - @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* - @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:* - @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:* - @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:* - @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:* - @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:* - @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:* - @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:* - @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:* - @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:* - @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:* - @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:* - @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:* - @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:* - @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:* - @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:* - @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:* - @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:* - @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:* - @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:* - @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:* - @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:* - @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:* - @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:* - @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:* - @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:* - @dihedral:X-c1-c2-X @atom:* @atom:c1 @atom:c2 @atom:* - @dihedral:X-c1-c3-X @atom:* @atom:c1 @atom:c3 @atom:* - @dihedral:X-c1-ca-X @atom:* @atom:c1 @atom:ca @atom:* - @dihedral:X-c1-cc-X @atom:* @atom:c1 @atom:cc @atom:* - @dihedral:X-c1-cd-X @atom:* @atom:c1 @atom:cd @atom:* - @dihedral:X-c1-ce-X @atom:* @atom:c1 @atom:ce @atom:* - @dihedral:X-c1-cf-X @atom:* @atom:c1 @atom:cf @atom:* - @dihedral:X-c1-cu-X @atom:* @atom:c1 @atom:cu @atom:* - @dihedral:X-c1-cv-X @atom:* @atom:c1 @atom:cv @atom:* - @dihedral:X-c1-cx-X @atom:* @atom:c1 @atom:cx @atom:* - @dihedral:X-c1-cy-X @atom:* @atom:c1 @atom:cy @atom:* - @dihedral:X-c1-n-X @atom:* @atom:c1 @atom:n @atom:* - @dihedral:X-c1-n2-X @atom:* @atom:c1 @atom:n2 @atom:* - @dihedral:X-c1-n3-X @atom:* @atom:c1 @atom:n3 @atom:* - @dihedral:X-c1-n4-X @atom:* @atom:c1 @atom:n4 @atom:* - @dihedral:X-c1-na-X @atom:* @atom:c1 @atom:na @atom:* - @dihedral:X-c1-nb-X @atom:* @atom:c1 @atom:nb @atom:* - @dihedral:X-c1-nc-X @atom:* @atom:c1 @atom:nc @atom:* - @dihedral:X-c1-nd-X @atom:* @atom:c1 @atom:nd @atom:* - @dihedral:X-c1-ne-X @atom:* @atom:c1 @atom:ne @atom:* - @dihedral:X-c1-nf-X @atom:* @atom:c1 @atom:nf @atom:* - @dihedral:X-c1-nh-X @atom:* @atom:c1 @atom:nh @atom:* - @dihedral:X-c1-no-X @atom:* @atom:c1 @atom:no @atom:* - @dihedral:X-c1-oh-X @atom:* @atom:c1 @atom:oh @atom:* - @dihedral:X-c1-os-X @atom:* @atom:c1 @atom:os @atom:* - @dihedral:X-c1-p2-X @atom:* @atom:c1 @atom:p2 @atom:* - @dihedral:X-c1-pb-X @atom:* @atom:c1 @atom:pb @atom:* - @dihedral:X-c1-pc-X @atom:* @atom:c1 @atom:pc @atom:* - @dihedral:X-c1-pd-X @atom:* @atom:c1 @atom:pd @atom:* - @dihedral:X-c1-pe-X @atom:* @atom:c1 @atom:pe @atom:* - @dihedral:X-c1-pf-X @atom:* @atom:c1 @atom:pf @atom:* - @dihedral:X-c1-p3-X @atom:* @atom:c1 @atom:p3 @atom:* - @dihedral:X-c1-p4-X @atom:* @atom:c1 @atom:p4 @atom:* - @dihedral:X-c1-px-X @atom:* @atom:c1 @atom:px @atom:* - @dihedral:X-c1-p5-X @atom:* @atom:c1 @atom:p5 @atom:* - @dihedral:X-c1-py-X @atom:* @atom:c1 @atom:py @atom:* - @dihedral:X-c1-s2-X @atom:* @atom:c1 @atom:s2 @atom:* - @dihedral:X-c1-sh-X @atom:* @atom:c1 @atom:sh @atom:* - @dihedral:X-c1-ss-X @atom:* @atom:c1 @atom:ss @atom:* - @dihedral:X-c1-s4-X @atom:* @atom:c1 @atom:s4 @atom:* - @dihedral:X-c1-sx-X @atom:* @atom:c1 @atom:sx @atom:* - @dihedral:X-c1-s6-X @atom:* @atom:c1 @atom:s6 @atom:* - @dihedral:X-c1-sy-X @atom:* @atom:c1 @atom:sy @atom:* - @dihedral:X-c2-c2-X @atom:* @atom:c2 @atom:c2 @atom:* - @dihedral:X-c2-ce-X @atom:* @atom:c2 @atom:ce @atom:* - @dihedral:X-c2-cf-X @atom:* @atom:c2 @atom:cf @atom:* - @dihedral:X-ce-cf-X @atom:* @atom:ce @atom:cf @atom:* - @dihedral:X-ce-ce-X @atom:* @atom:ce @atom:ce @atom:* - @dihedral:X-cf-cf-X @atom:* @atom:cf @atom:cf @atom:* - @dihedral:X-cc-cd-X @atom:* @atom:cc @atom:cd @atom:* - @dihedral:X-cc-cc-X @atom:* @atom:cc @atom:cc @atom:* - @dihedral:X-cd-cd-X @atom:* @atom:cd @atom:cd @atom:* - @dihedral:X-c2-c3-X @atom:* @atom:c2 @atom:c3 @atom:* - @dihedral:X-c2-ca-X @atom:* @atom:c2 @atom:ca @atom:* - @dihedral:X-c2-n-X @atom:* @atom:c2 @atom:n @atom:* - @dihedral:X-c2-n2-X @atom:* @atom:c2 @atom:n2 @atom:* - @dihedral:X-c2-ne-X @atom:* @atom:c2 @atom:ne @atom:* - @dihedral:X-c2-nf-X @atom:* @atom:c2 @atom:nf @atom:* - @dihedral:X-ce-ne-X @atom:* @atom:ce @atom:ne @atom:* - @dihedral:X-cf-nf-X @atom:* @atom:cf @atom:nf @atom:* - @dihedral:X-c2-nc-X @atom:* @atom:c2 @atom:nc @atom:* - @dihedral:X-c2-nd-X @atom:* @atom:c2 @atom:nd @atom:* - @dihedral:X-cc-nd-X @atom:* @atom:cc @atom:nd @atom:* - @dihedral:X-cd-nc-X @atom:* @atom:cd @atom:nc @atom:* - @dihedral:X-cc-nc-X @atom:* @atom:cc @atom:nc @atom:* - @dihedral:X-cd-nd-X @atom:* @atom:cd @atom:nd @atom:* - @dihedral:X-c2-n3-X @atom:* @atom:c2 @atom:n3 @atom:* - @dihedral:X-c2-n4-X @atom:* @atom:c2 @atom:n4 @atom:* - @dihedral:X-c2-na-X @atom:* @atom:c2 @atom:na @atom:* - @dihedral:X-cc-na-X @atom:* @atom:cc @atom:na @atom:* - @dihedral:X-cd-na-X @atom:* @atom:cd @atom:na @atom:* - @dihedral:X-c2-nh-X @atom:* @atom:c2 @atom:nh @atom:* - @dihedral:X-c2-no-X @atom:* @atom:c2 @atom:no @atom:* - @dihedral:X-c2-oh-X @atom:* @atom:c2 @atom:oh @atom:* - @dihedral:X-c2-os-X @atom:* @atom:c2 @atom:os @atom:* - @dihedral:X-c2-p2-X @atom:* @atom:c2 @atom:p2 @atom:* - @dihedral:X-c2-pe-X @atom:* @atom:c2 @atom:pe @atom:* - @dihedral:X-c2-pf-X @atom:* @atom:c2 @atom:pf @atom:* - @dihedral:X-ce-pf-X @atom:* @atom:ce @atom:pf @atom:* - @dihedral:X-ce-pe-X @atom:* @atom:ce @atom:pe @atom:* - @dihedral:X-cf-pf-X @atom:* @atom:cf @atom:pf @atom:* - @dihedral:X-c2-pc-X @atom:* @atom:c2 @atom:pc @atom:* - @dihedral:X-c2-pd-X @atom:* @atom:c2 @atom:pd @atom:* - @dihedral:X-cc-pc-X @atom:* @atom:cc @atom:pc @atom:* - @dihedral:X-cc-pd-X @atom:* @atom:cc @atom:pd @atom:* - @dihedral:X-cd-pc-X @atom:* @atom:cd @atom:pc @atom:* - @dihedral:X-cd-pd-X @atom:* @atom:cd @atom:pd @atom:* - @dihedral:X-c2-p3-X @atom:* @atom:c2 @atom:p3 @atom:* - @dihedral:X-c2-p4-X @atom:* @atom:c2 @atom:p4 @atom:* - @dihedral:X-ce-p4-X @atom:* @atom:ce @atom:p4 @atom:* - @dihedral:X-cf-p4-X @atom:* @atom:cf @atom:p4 @atom:* - @dihedral:X-c2-px-X @atom:* @atom:c2 @atom:px @atom:* - @dihedral:X-ce-px-X @atom:* @atom:ce @atom:px @atom:* - @dihedral:X-cf-px-X @atom:* @atom:cf @atom:px @atom:* - @dihedral:X-c2-p5-X @atom:* @atom:c2 @atom:p5 @atom:* - @dihedral:X-ce-p5-X @atom:* @atom:ce @atom:p5 @atom:* - @dihedral:X-cf-p5-X @atom:* @atom:cf @atom:p5 @atom:* - @dihedral:X-c2-py-X @atom:* @atom:c2 @atom:py @atom:* - @dihedral:X-ce-py-X @atom:* @atom:ce @atom:py @atom:* - @dihedral:X-cf-py-X @atom:* @atom:cf @atom:py @atom:* - @dihedral:X-c2-sh-X @atom:* @atom:c2 @atom:sh @atom:* - @dihedral:X-c2-ss-X @atom:* @atom:c2 @atom:ss @atom:* - @dihedral:X-c2-s4-X @atom:* @atom:c2 @atom:s4 @atom:* - @dihedral:X-ce-s4-X @atom:* @atom:ce @atom:s4 @atom:* - @dihedral:X-cf-s4-X @atom:* @atom:cf @atom:s4 @atom:* - @dihedral:X-c2-sx-X @atom:* @atom:c2 @atom:sx @atom:* - @dihedral:X-ce-sx-X @atom:* @atom:ce @atom:sx @atom:* - @dihedral:X-cf-sx-X @atom:* @atom:cf @atom:sx @atom:* - @dihedral:X-c2-s6-X @atom:* @atom:c2 @atom:s6 @atom:* - @dihedral:X-ce-s6-X @atom:* @atom:ce @atom:s6 @atom:* - @dihedral:X-cf-s6-X @atom:* @atom:cf @atom:s6 @atom:* - @dihedral:X-c2-sy-X @atom:* @atom:c2 @atom:sy @atom:* - @dihedral:X-ce-sy-X @atom:* @atom:ce @atom:sy @atom:* - @dihedral:X-cf-sy-X @atom:* @atom:cf @atom:sy @atom:* - @dihedral:X-c3-c3-X @atom:* @atom:c3 @atom:c3 @atom:* - @dihedral:X-cx-cx-X @atom:* @atom:cx @atom:cx @atom:* - @dihedral:X-cy-cy-X @atom:* @atom:cy @atom:cy @atom:* - @dihedral:X-c3-ca-X @atom:* @atom:c3 @atom:ca @atom:* - @dihedral:X-c3-n-X @atom:* @atom:c3 @atom:n @atom:* - @dihedral:X-cx-n-X @atom:* @atom:cx @atom:n @atom:* - @dihedral:X-cy-n-X @atom:* @atom:cy @atom:n @atom:* - @dihedral:X-c3-n2-X @atom:* @atom:c3 @atom:n2 @atom:* - @dihedral:X-c3-ne-X @atom:* @atom:c3 @atom:ne @atom:* - @dihedral:X-c3-nf-X @atom:* @atom:c3 @atom:nf @atom:* - @dihedral:X-c3-n3-X @atom:* @atom:c3 @atom:n3 @atom:* - @dihedral:X-c3-n4-X @atom:* @atom:c3 @atom:n4 @atom:* - @dihedral:X-c3-na-X @atom:* @atom:c3 @atom:na @atom:* - @dihedral:X-c3-nh-X @atom:* @atom:c3 @atom:nh @atom:* - @dihedral:X-c3-no-X @atom:* @atom:c3 @atom:no @atom:* - @dihedral:X-c3-oh-X @atom:* @atom:c3 @atom:oh @atom:* - @dihedral:X-c3-os-X @atom:* @atom:c3 @atom:os @atom:* - @dihedral:X-c3-p2-X @atom:* @atom:c3 @atom:p2 @atom:* - @dihedral:X-c3-pe-X @atom:* @atom:c3 @atom:pe @atom:* - @dihedral:X-c3-pf-X @atom:* @atom:c3 @atom:pf @atom:* - @dihedral:X-c3-p3-X @atom:* @atom:c3 @atom:p3 @atom:* - @dihedral:X-c3-p4-X @atom:* @atom:c3 @atom:p4 @atom:* - @dihedral:X-c3-px-X @atom:* @atom:c3 @atom:px @atom:* - @dihedral:X-c3-p5-X @atom:* @atom:c3 @atom:p5 @atom:* - @dihedral:X-c3-py-X @atom:* @atom:c3 @atom:py @atom:* - @dihedral:X-c3-sh-X @atom:* @atom:c3 @atom:sh @atom:* - @dihedral:X-c3-ss-X @atom:* @atom:c3 @atom:ss @atom:* - @dihedral:X-c3-s4-X @atom:* @atom:c3 @atom:s4 @atom:* - @dihedral:X-c3-sx-X @atom:* @atom:c3 @atom:sx @atom:* - @dihedral:X-c3-s6-X @atom:* @atom:c3 @atom:s6 @atom:* - @dihedral:X-c3-sy-X @atom:* @atom:c3 @atom:sy @atom:* - @dihedral:X-c3-cc-X @atom:* @atom:c3 @atom:cc @atom:* - @dihedral:X-c3-cd-X @atom:* @atom:c3 @atom:cd @atom:* - @dihedral:X-ca-ca-X @atom:* @atom:ca @atom:ca @atom:* - @dihedral:X-ca-cp-X @atom:* @atom:ca @atom:cp @atom:* - @dihedral:X-ca-cq-X @atom:* @atom:ca @atom:cq @atom:* - @dihedral:X-cp-cp-X @atom:* @atom:cp @atom:cp @atom:* - @dihedral:X-cq-cq-X @atom:* @atom:cq @atom:cq @atom:* - @dihedral:X-ca-n-X @atom:* @atom:ca @atom:n @atom:* - @dihedral:X-ca-n2-X @atom:* @atom:ca @atom:n2 @atom:* - @dihedral:X-ca-ne-X @atom:* @atom:ca @atom:ne @atom:* - @dihedral:X-ca-nf-X @atom:* @atom:ca @atom:nf @atom:* - @dihedral:X-ca-n4-X @atom:* @atom:ca @atom:n4 @atom:* - @dihedral:X-ca-na-X @atom:* @atom:ca @atom:na @atom:* - @dihedral:X-ca-nb-X @atom:* @atom:ca @atom:nb @atom:* - @dihedral:X-ca-nc-X @atom:* @atom:ca @atom:nc @atom:* - @dihedral:X-ca-nd-X @atom:* @atom:ca @atom:nd @atom:* - @dihedral:X-ca-nh-X @atom:* @atom:ca @atom:nh @atom:* - @dihedral:X-cc-nh-X @atom:* @atom:cc @atom:nh @atom:* - @dihedral:X-cd-nh-X @atom:* @atom:cd @atom:nh @atom:* - @dihedral:X-ca-no-X @atom:* @atom:ca @atom:no @atom:* - @dihedral:X-ca-oh-X @atom:* @atom:ca @atom:oh @atom:* - @dihedral:X-ca-os-X @atom:* @atom:ca @atom:os @atom:* - @dihedral:X-ca-p2-X @atom:* @atom:ca @atom:p2 @atom:* - @dihedral:X-ca-pe-X @atom:* @atom:ca @atom:pe @atom:* - @dihedral:X-ca-pf-X @atom:* @atom:ca @atom:pf @atom:* - @dihedral:X-ca-pc-X @atom:* @atom:ca @atom:pc @atom:* - @dihedral:X-ca-pd-X @atom:* @atom:ca @atom:pd @atom:* - @dihedral:X-ca-p3-X @atom:* @atom:ca @atom:p3 @atom:* - @dihedral:X-ca-p4-X @atom:* @atom:ca @atom:p4 @atom:* - @dihedral:X-ca-px-X @atom:* @atom:ca @atom:px @atom:* - @dihedral:X-ca-p5-X @atom:* @atom:ca @atom:p5 @atom:* - @dihedral:X-ca-py-X @atom:* @atom:ca @atom:py @atom:* - @dihedral:X-ca-sh-X @atom:* @atom:ca @atom:sh @atom:* - @dihedral:X-ca-ss-X @atom:* @atom:ca @atom:ss @atom:* - @dihedral:X-ca-s4-X @atom:* @atom:ca @atom:s4 @atom:* - @dihedral:X-ca-sx-X @atom:* @atom:ca @atom:sx @atom:* - @dihedral:X-ca-s6-X @atom:* @atom:ca @atom:s6 @atom:* - @dihedral:X-ca-sy-X @atom:* @atom:ca @atom:sy @atom:* - @dihedral:X-n-cc-X @atom:* @atom:n @atom:cc @atom:* - @dihedral:X-n-cd-X @atom:* @atom:n @atom:cd @atom:* - @dihedral:X-n-n-X @atom:* @atom:n @atom:n @atom:* - @dihedral:X-n-n2-X @atom:* @atom:n @atom:n2 @atom:* - @dihedral:X-n-ne-X @atom:* @atom:n @atom:ne @atom:* - @dihedral:X-n-nf-X @atom:* @atom:n @atom:nf @atom:* - @dihedral:X-n-n3-X @atom:* @atom:n @atom:n3 @atom:* - @dihedral:X-n-n4-X @atom:* @atom:n @atom:n4 @atom:* - @dihedral:X-n-na-X @atom:* @atom:n @atom:na @atom:* - @dihedral:X-n-nc-X @atom:* @atom:n @atom:nc @atom:* - @dihedral:X-n-nd-X @atom:* @atom:n @atom:nd @atom:* - @dihedral:X-n-nh-X @atom:* @atom:n @atom:nh @atom:* - @dihedral:X-n-no-X @atom:* @atom:n @atom:no @atom:* - @dihedral:X-n-oh-X @atom:* @atom:n @atom:oh @atom:* - @dihedral:X-n-os-X @atom:* @atom:n @atom:os @atom:* - @dihedral:X-n-p2-X @atom:* @atom:n @atom:p2 @atom:* - @dihedral:X-n-pe-X @atom:* @atom:n @atom:pe @atom:* - @dihedral:X-n-pf-X @atom:* @atom:n @atom:pf @atom:* - @dihedral:X-n-pc-X @atom:* @atom:n @atom:pc @atom:* - @dihedral:X-n-pd-X @atom:* @atom:n @atom:pd @atom:* - @dihedral:X-n-p3-X @atom:* @atom:n @atom:p3 @atom:* - @dihedral:X-n-p4-X @atom:* @atom:n @atom:p4 @atom:* - @dihedral:X-n-px-X @atom:* @atom:n @atom:px @atom:* - @dihedral:X-n-p5-X @atom:* @atom:n @atom:p5 @atom:* - @dihedral:X-n-py-X @atom:* @atom:n @atom:py @atom:* - @dihedral:X-n-sh-X @atom:* @atom:n @atom:sh @atom:* - @dihedral:X-n-ss-X @atom:* @atom:n @atom:ss @atom:* - @dihedral:X-n-s4-X @atom:* @atom:n @atom:s4 @atom:* - @dihedral:X-n-sx-X @atom:* @atom:n @atom:sx @atom:* - @dihedral:X-n-s6-X @atom:* @atom:n @atom:s6 @atom:* - @dihedral:X-n-sy-X @atom:* @atom:n @atom:sy @atom:* - @dihedral:X-n1-c2-X @atom:* @atom:n1 @atom:c2 @atom:* - @dihedral:X-n1-c3-X @atom:* @atom:n1 @atom:c3 @atom:* - @dihedral:X-n1-ca-X @atom:* @atom:n1 @atom:ca @atom:* - @dihedral:X-n1-cc-X @atom:* @atom:n1 @atom:cc @atom:* - @dihedral:X-n1-cd-X @atom:* @atom:n1 @atom:cd @atom:* - @dihedral:X-n1-ce-X @atom:* @atom:n1 @atom:ce @atom:* - @dihedral:X-n1-cf-X @atom:* @atom:n1 @atom:cf @atom:* - @dihedral:X-n1-cu-X @atom:* @atom:n1 @atom:cu @atom:* - @dihedral:X-n1-cv-X @atom:* @atom:n1 @atom:cv @atom:* - @dihedral:X-n1-cx-X @atom:* @atom:n1 @atom:cx @atom:* - @dihedral:X-n1-cy-X @atom:* @atom:n1 @atom:cy @atom:* - @dihedral:X-n1-n-X @atom:* @atom:n1 @atom:n @atom:* - @dihedral:X-n1-n1-X @atom:* @atom:n1 @atom:n1 @atom:* - @dihedral:X-n1-n2-X @atom:* @atom:n1 @atom:n2 @atom:* - @dihedral:X-n1-n3-X @atom:* @atom:n1 @atom:n3 @atom:* - @dihedral:X-n1-n4-X @atom:* @atom:n1 @atom:n4 @atom:* - @dihedral:X-n1-na-X @atom:* @atom:n1 @atom:na @atom:* - @dihedral:X-n1-nb-X @atom:* @atom:n1 @atom:nb @atom:* - @dihedral:X-n1-nc-X @atom:* @atom:n1 @atom:nc @atom:* - @dihedral:X-n1-nd-X @atom:* @atom:n1 @atom:nd @atom:* - @dihedral:X-n1-ne-X @atom:* @atom:n1 @atom:ne @atom:* - @dihedral:X-n1-nf-X @atom:* @atom:n1 @atom:nf @atom:* - @dihedral:X-n1-nh-X @atom:* @atom:n1 @atom:nh @atom:* - @dihedral:X-n1-no-X @atom:* @atom:n1 @atom:no @atom:* - @dihedral:X-n1-oh-X @atom:* @atom:n1 @atom:oh @atom:* - @dihedral:X-n1-os-X @atom:* @atom:n1 @atom:os @atom:* - @dihedral:X-n1-p2-X @atom:* @atom:n1 @atom:p2 @atom:* - @dihedral:X-n1-pb-X @atom:* @atom:n1 @atom:pb @atom:* - @dihedral:X-n1-pc-X @atom:* @atom:n1 @atom:pc @atom:* - @dihedral:X-n1-pd-X @atom:* @atom:n1 @atom:pd @atom:* - @dihedral:X-n1-pe-X @atom:* @atom:n1 @atom:pe @atom:* - @dihedral:X-n1-pf-X @atom:* @atom:n1 @atom:pf @atom:* - @dihedral:X-n1-p3-X @atom:* @atom:n1 @atom:p3 @atom:* - @dihedral:X-n1-p4-X @atom:* @atom:n1 @atom:p4 @atom:* - @dihedral:X-n1-px-X @atom:* @atom:n1 @atom:px @atom:* - @dihedral:X-n1-p5-X @atom:* @atom:n1 @atom:p5 @atom:* - @dihedral:X-n1-py-X @atom:* @atom:n1 @atom:py @atom:* - @dihedral:X-n1-s2-X @atom:* @atom:n1 @atom:s2 @atom:* - @dihedral:X-n1-sh-X @atom:* @atom:n1 @atom:sh @atom:* - @dihedral:X-n1-ss-X @atom:* @atom:n1 @atom:ss @atom:* - @dihedral:X-n1-s4-X @atom:* @atom:n1 @atom:s4 @atom:* - @dihedral:X-n1-sx-X @atom:* @atom:n1 @atom:sx @atom:* - @dihedral:X-n1-s6-X @atom:* @atom:n1 @atom:s6 @atom:* - @dihedral:X-n1-sy-X @atom:* @atom:n1 @atom:sy @atom:* - @dihedral:X-n2-n2-X @atom:* @atom:n2 @atom:n2 @atom:* - @dihedral:X-n2-n2-X @atom:* @atom:n2 @atom:n2 @atom:* - @dihedral:X-n2-ne-X @atom:* @atom:n2 @atom:ne @atom:* - @dihedral:X-n2-ne-X @atom:* @atom:n2 @atom:ne @atom:* - @dihedral:X-n2-nf-X @atom:* @atom:n2 @atom:nf @atom:* - @dihedral:X-n2-nf-X @atom:* @atom:n2 @atom:nf @atom:* - @dihedral:X-ne-nf-X @atom:* @atom:ne @atom:nf @atom:* - @dihedral:X-ne-nf-X @atom:* @atom:ne @atom:nf @atom:* - @dihedral:X-ne-ne-X @atom:* @atom:ne @atom:ne @atom:* - @dihedral:X-nf-nf-X @atom:* @atom:nf @atom:nf @atom:* - @dihedral:X-nc-nc-X @atom:* @atom:nc @atom:nc @atom:* - @dihedral:X-nd-nd-X @atom:* @atom:nd @atom:nd @atom:* - @dihedral:X-nc-nd-X @atom:* @atom:nc @atom:nd @atom:* - @dihedral:X-n2-nc-X @atom:* @atom:n2 @atom:nc @atom:* - @dihedral:X-n2-nc-X @atom:* @atom:n2 @atom:nc @atom:* - @dihedral:X-n2-nd-X @atom:* @atom:n2 @atom:nd @atom:* - @dihedral:X-n2-nd-X @atom:* @atom:n2 @atom:nd @atom:* - @dihedral:X-n2-n3-X @atom:* @atom:n2 @atom:n3 @atom:* - @dihedral:X-ne-n3-X @atom:* @atom:ne @atom:n3 @atom:* - @dihedral:X-nf-n3-X @atom:* @atom:nf @atom:n3 @atom:* - @dihedral:X-n2-n4-X @atom:* @atom:n2 @atom:n4 @atom:* - @dihedral:X-ne-n4-X @atom:* @atom:ne @atom:n4 @atom:* - @dihedral:X-nf-n4-X @atom:* @atom:nf @atom:n4 @atom:* - @dihedral:X-n2-na-X @atom:* @atom:n2 @atom:na @atom:* - @dihedral:X-ne-na-X @atom:* @atom:ne @atom:na @atom:* - @dihedral:X-nf-na-X @atom:* @atom:nf @atom:na @atom:* - @dihedral:X-na-nc-X @atom:* @atom:na @atom:nc @atom:* - @dihedral:X-na-nd-X @atom:* @atom:na @atom:nd @atom:* - @dihedral:X-n2-nh-X @atom:* @atom:n2 @atom:nh @atom:* - @dihedral:X-ne-nh-X @atom:* @atom:ne @atom:nh @atom:* - @dihedral:X-nf-nh-X @atom:* @atom:nf @atom:nh @atom:* - @dihedral:X-n2-no-X @atom:* @atom:n2 @atom:no @atom:* - @dihedral:X-ne-no-X @atom:* @atom:ne @atom:no @atom:* - @dihedral:X-nf-no-X @atom:* @atom:nf @atom:no @atom:* - @dihedral:X-n2-oh-X @atom:* @atom:n2 @atom:oh @atom:* - @dihedral:X-ne-oh-X @atom:* @atom:ne @atom:oh @atom:* - @dihedral:X-nf-oh-X @atom:* @atom:nf @atom:oh @atom:* - @dihedral:X-n2-os-X @atom:* @atom:n2 @atom:os @atom:* - @dihedral:X-ne-os-X @atom:* @atom:ne @atom:os @atom:* - @dihedral:X-nf-os-X @atom:* @atom:nf @atom:os @atom:* - @dihedral:X-nc-os-X @atom:* @atom:nc @atom:os @atom:* - @dihedral:X-nc-ss-X @atom:* @atom:nc @atom:ss @atom:* - @dihedral:X-n2-p2-X @atom:* @atom:n2 @atom:p2 @atom:* - @dihedral:X-n2-pe-X @atom:* @atom:n2 @atom:pe @atom:* - @dihedral:X-n2-pf-X @atom:* @atom:n2 @atom:pf @atom:* - @dihedral:X-ne-pf-X @atom:* @atom:ne @atom:pf @atom:* - @dihedral:X-n2-pc-X @atom:* @atom:n2 @atom:pc @atom:* - @dihedral:X-n2-pd-X @atom:* @atom:n2 @atom:pd @atom:* - @dihedral:X-nc-p2-X @atom:* @atom:nc @atom:p2 @atom:* - @dihedral:X-nd-p2-X @atom:* @atom:nd @atom:p2 @atom:* - @dihedral:X-nc-pc-X @atom:* @atom:nc @atom:pc @atom:* - @dihedral:X-nd-pd-X @atom:* @atom:nd @atom:pd @atom:* - @dihedral:X-nd-pc-X @atom:* @atom:nd @atom:pc @atom:* - @dihedral:X-nc-pd-X @atom:* @atom:nc @atom:pd @atom:* - @dihedral:X-ne-pe-X @atom:* @atom:ne @atom:pe @atom:* - @dihedral:X-nf-pf-X @atom:* @atom:nf @atom:pf @atom:* - @dihedral:X-n2-p3-X @atom:* @atom:n2 @atom:p3 @atom:* - @dihedral:X-n2-p4-X @atom:* @atom:n2 @atom:p4 @atom:* - @dihedral:X-ne-p4-X @atom:* @atom:ne @atom:p4 @atom:* - @dihedral:X-nf-p4-X @atom:* @atom:nf @atom:p4 @atom:* - @dihedral:X-n2-p5-X @atom:* @atom:n2 @atom:p5 @atom:* - @dihedral:X-ne-p5-X @atom:* @atom:ne @atom:p5 @atom:* - @dihedral:X-nf-p5-X @atom:* @atom:nf @atom:p5 @atom:* - @dihedral:X-ne-px-X @atom:* @atom:ne @atom:px @atom:* - @dihedral:X-nf-px-X @atom:* @atom:nf @atom:px @atom:* - @dihedral:X-n2-sh-X @atom:* @atom:n2 @atom:sh @atom:* - @dihedral:X-ne-sh-X @atom:* @atom:ne @atom:sh @atom:* - @dihedral:X-nf-sh-X @atom:* @atom:nf @atom:sh @atom:* - @dihedral:X-n2-ss-X @atom:* @atom:n2 @atom:ss @atom:* - @dihedral:X-n2-ss-X @atom:* @atom:n2 @atom:ss @atom:* - @dihedral:X-ne-ss-X @atom:* @atom:ne @atom:ss @atom:* - @dihedral:X-ne-ss-X @atom:* @atom:ne @atom:ss @atom:* - @dihedral:X-nf-ss-X @atom:* @atom:nf @atom:ss @atom:* - @dihedral:X-nf-ss-X @atom:* @atom:nf @atom:ss @atom:* - @dihedral:X-n2-s4-X @atom:* @atom:n2 @atom:s4 @atom:* - @dihedral:X-ne-sx-X @atom:* @atom:ne @atom:sx @atom:* - @dihedral:X-nf-sx-X @atom:* @atom:nf @atom:sx @atom:* - @dihedral:X-n2-s6-X @atom:* @atom:n2 @atom:s6 @atom:* - @dihedral:X-ne-sy-X @atom:* @atom:ne @atom:sy @atom:* - @dihedral:X-ne-sy-X @atom:* @atom:ne @atom:sy @atom:* - @dihedral:X-nf-sy-X @atom:* @atom:nf @atom:sy @atom:* - @dihedral:X-nf-sy-X @atom:* @atom:nf @atom:sy @atom:* - @dihedral:X-n3-n3-X @atom:* @atom:n3 @atom:n3 @atom:* - @dihedral:X-n3-n4-X @atom:* @atom:n3 @atom:n4 @atom:* - @dihedral:X-n3-na-X @atom:* @atom:n3 @atom:na @atom:* - @dihedral:X-n3-nh-X @atom:* @atom:n3 @atom:nh @atom:* - @dihedral:X-n3-no-X @atom:* @atom:n3 @atom:no @atom:* - @dihedral:X-n3-oh-X @atom:* @atom:n3 @atom:oh @atom:* - @dihedral:X-n3-os-X @atom:* @atom:n3 @atom:os @atom:* - @dihedral:X-n3-p2-X @atom:* @atom:n3 @atom:p2 @atom:* - @dihedral:X-n3-pe-X @atom:* @atom:n3 @atom:pe @atom:* - @dihedral:X-n3-pf-X @atom:* @atom:n3 @atom:pf @atom:* - @dihedral:X-n3-p3-X @atom:* @atom:n3 @atom:p3 @atom:* - @dihedral:X-n3-p4-X @atom:* @atom:n3 @atom:p4 @atom:* - @dihedral:X-n3-px-X @atom:* @atom:n3 @atom:px @atom:* - @dihedral:X-n3-p5-X @atom:* @atom:n3 @atom:p5 @atom:* - @dihedral:X-n3-py-X @atom:* @atom:n3 @atom:py @atom:* - @dihedral:X-n3-sh-X @atom:* @atom:n3 @atom:sh @atom:* - @dihedral:X-n3-ss-X @atom:* @atom:n3 @atom:ss @atom:* - @dihedral:X-n3-s4-X @atom:* @atom:n3 @atom:s4 @atom:* - @dihedral:X-n3-sx-X @atom:* @atom:n3 @atom:sx @atom:* - @dihedral:X-n3-s6-X @atom:* @atom:n3 @atom:s6 @atom:* - @dihedral:X-n3-sy-X @atom:* @atom:n3 @atom:sy @atom:* - @dihedral:X-n4-n4-X @atom:* @atom:n4 @atom:n4 @atom:* - @dihedral:X-n4-na-X @atom:* @atom:n4 @atom:na @atom:* - @dihedral:X-n4-nh-X @atom:* @atom:n4 @atom:nh @atom:* - @dihedral:X-n4-no-X @atom:* @atom:n4 @atom:no @atom:* - @dihedral:X-n4-oh-X @atom:* @atom:n4 @atom:oh @atom:* - @dihedral:X-n4-os-X @atom:* @atom:n4 @atom:os @atom:* - @dihedral:X-n4-p2-X @atom:* @atom:n4 @atom:p2 @atom:* - @dihedral:X-n4-pe-X @atom:* @atom:n4 @atom:pe @atom:* - @dihedral:X-n4-pf-X @atom:* @atom:n4 @atom:pf @atom:* - @dihedral:X-n4-p3-X @atom:* @atom:n4 @atom:p3 @atom:* - @dihedral:X-n4-p4-X @atom:* @atom:n4 @atom:p4 @atom:* - @dihedral:X-n4-px-X @atom:* @atom:n4 @atom:px @atom:* - @dihedral:X-n4-p5-X @atom:* @atom:n4 @atom:p5 @atom:* - @dihedral:X-n4-py-X @atom:* @atom:n4 @atom:py @atom:* - @dihedral:X-n4-sh-X @atom:* @atom:n4 @atom:sh @atom:* - @dihedral:X-n4-ss-X @atom:* @atom:n4 @atom:ss @atom:* - @dihedral:X-n4-s4-X @atom:* @atom:n4 @atom:s4 @atom:* - @dihedral:X-n4-sx-X @atom:* @atom:n4 @atom:sx @atom:* - @dihedral:X-n4-s6-X @atom:* @atom:n4 @atom:s6 @atom:* - @dihedral:X-n4-sy-X @atom:* @atom:n4 @atom:sy @atom:* - @dihedral:X-na-na-X @atom:* @atom:na @atom:na @atom:* - @dihedral:X-na-nh-X @atom:* @atom:na @atom:nh @atom:* - @dihedral:X-na-no-X @atom:* @atom:na @atom:no @atom:* - @dihedral:X-na-oh-X @atom:* @atom:na @atom:oh @atom:* - @dihedral:X-na-os-X @atom:* @atom:na @atom:os @atom:* - @dihedral:X-na-p2-X @atom:* @atom:na @atom:p2 @atom:* - @dihedral:X-na-pe-X @atom:* @atom:na @atom:pe @atom:* - @dihedral:X-na-pf-X @atom:* @atom:na @atom:pf @atom:* - @dihedral:X-na-p3-X @atom:* @atom:na @atom:p3 @atom:* - @dihedral:X-na-p4-X @atom:* @atom:na @atom:p4 @atom:* - @dihedral:X-na-px-X @atom:* @atom:na @atom:px @atom:* - @dihedral:X-na-p5-X @atom:* @atom:na @atom:p5 @atom:* - @dihedral:X-na-py-X @atom:* @atom:na @atom:py @atom:* - @dihedral:X-na-sh-X @atom:* @atom:na @atom:sh @atom:* - @dihedral:X-na-ss-X @atom:* @atom:na @atom:ss @atom:* - @dihedral:X-na-s4-X @atom:* @atom:na @atom:s4 @atom:* - @dihedral:X-na-sx-X @atom:* @atom:na @atom:sx @atom:* - @dihedral:X-na-s6-X @atom:* @atom:na @atom:s6 @atom:* - @dihedral:X-na-sy-X @atom:* @atom:na @atom:sy @atom:* - @dihedral:X-nh-nh-X @atom:* @atom:nh @atom:nh @atom:* - @dihedral:X-nh-no-X @atom:* @atom:nh @atom:no @atom:* - @dihedral:X-nh-oh-X @atom:* @atom:nh @atom:oh @atom:* - @dihedral:X-nh-os-X @atom:* @atom:nh @atom:os @atom:* - @dihedral:X-nh-p2-X @atom:* @atom:nh @atom:p2 @atom:* - @dihedral:X-nh-pe-X @atom:* @atom:nh @atom:pe @atom:* - @dihedral:X-nh-pf-X @atom:* @atom:nh @atom:pf @atom:* - @dihedral:X-nh-p3-X @atom:* @atom:nh @atom:p3 @atom:* - @dihedral:X-nh-p4-X @atom:* @atom:nh @atom:p4 @atom:* - @dihedral:X-nh-px-X @atom:* @atom:nh @atom:px @atom:* - @dihedral:X-nh-p5-X @atom:* @atom:nh @atom:p5 @atom:* - @dihedral:X-nh-py-X @atom:* @atom:nh @atom:py @atom:* - @dihedral:X-nh-sh-X @atom:* @atom:nh @atom:sh @atom:* - @dihedral:X-nh-ss-X @atom:* @atom:nh @atom:ss @atom:* - @dihedral:X-nh-s4-X @atom:* @atom:nh @atom:s4 @atom:* - @dihedral:X-nh-s4-X @atom:* @atom:nh @atom:s4 @atom:* - @dihedral:X-nh-sx-X @atom:* @atom:nh @atom:sx @atom:* - @dihedral:X-nh-sx-X @atom:* @atom:nh @atom:sx @atom:* - @dihedral:X-nh-s6-X @atom:* @atom:nh @atom:s6 @atom:* - @dihedral:X-nh-sy-X @atom:* @atom:nh @atom:sy @atom:* - @dihedral:X-no-no-X @atom:* @atom:no @atom:no @atom:* - @dihedral:X-no-no-X @atom:* @atom:no @atom:no @atom:* - @dihedral:X-no-oh-X @atom:* @atom:no @atom:oh @atom:* - @dihedral:X-no-os-X @atom:* @atom:no @atom:os @atom:* - @dihedral:X-no-p2-X @atom:* @atom:no @atom:p2 @atom:* - @dihedral:X-no-pe-X @atom:* @atom:no @atom:pe @atom:* - @dihedral:X-no-pf-X @atom:* @atom:no @atom:pf @atom:* - @dihedral:X-no-p3-X @atom:* @atom:no @atom:p3 @atom:* - @dihedral:X-no-p4-X @atom:* @atom:no @atom:p4 @atom:* - @dihedral:X-no-px-X @atom:* @atom:no @atom:px @atom:* - @dihedral:X-no-p5-X @atom:* @atom:no @atom:p5 @atom:* - @dihedral:X-no-p5-X @atom:* @atom:no @atom:p5 @atom:* - @dihedral:X-no-py-X @atom:* @atom:no @atom:py @atom:* - @dihedral:X-no-py-X @atom:* @atom:no @atom:py @atom:* - @dihedral:X-no-sh-X @atom:* @atom:no @atom:sh @atom:* - @dihedral:X-no-ss-X @atom:* @atom:no @atom:ss @atom:* - @dihedral:X-no-s4-X @atom:* @atom:no @atom:s4 @atom:* - @dihedral:X-no-sx-X @atom:* @atom:no @atom:sx @atom:* - @dihedral:X-no-s6-X @atom:* @atom:no @atom:s6 @atom:* - @dihedral:X-no-sy-X @atom:* @atom:no @atom:sy @atom:* - @dihedral:X-oh-oh-X @atom:* @atom:oh @atom:oh @atom:* - @dihedral:X-oh-os-X @atom:* @atom:oh @atom:os @atom:* - @dihedral:X-oh-p2-X @atom:* @atom:oh @atom:p2 @atom:* - @dihedral:X-oh-pe-X @atom:* @atom:oh @atom:pe @atom:* - @dihedral:X-oh-pf-X @atom:* @atom:oh @atom:pf @atom:* - @dihedral:X-oh-p3-X @atom:* @atom:oh @atom:p3 @atom:* - @dihedral:X-oh-p4-X @atom:* @atom:oh @atom:p4 @atom:* - @dihedral:X-oh-px-X @atom:* @atom:oh @atom:px @atom:* - @dihedral:X-oh-p5-X @atom:* @atom:oh @atom:p5 @atom:* - @dihedral:X-oh-py-X @atom:* @atom:oh @atom:py @atom:* - @dihedral:X-oh-sh-X @atom:* @atom:oh @atom:sh @atom:* - @dihedral:X-oh-ss-X @atom:* @atom:oh @atom:ss @atom:* - @dihedral:X-oh-s4-X @atom:* @atom:oh @atom:s4 @atom:* - @dihedral:X-oh-sx-X @atom:* @atom:oh @atom:sx @atom:* - @dihedral:X-oh-s6-X @atom:* @atom:oh @atom:s6 @atom:* - @dihedral:X-oh-sy-X @atom:* @atom:oh @atom:sy @atom:* - @dihedral:X-os-os-X @atom:* @atom:os @atom:os @atom:* - @dihedral:X-os-ss-X @atom:* @atom:os @atom:ss @atom:* - @dihedral:X-os-sh-X @atom:* @atom:os @atom:sh @atom:* - @dihedral:X-os-s4-X @atom:* @atom:os @atom:s4 @atom:* - @dihedral:X-os-sx-X @atom:* @atom:os @atom:sx @atom:* - @dihedral:X-os-s6-X @atom:* @atom:os @atom:s6 @atom:* - @dihedral:X-os-sy-X @atom:* @atom:os @atom:sy @atom:* - @dihedral:X-os-p2-X @atom:* @atom:os @atom:p2 @atom:* - @dihedral:X-os-p2-X @atom:* @atom:os @atom:p2 @atom:* - @dihedral:X-os-pe-X @atom:* @atom:os @atom:pe @atom:* - @dihedral:X-os-pe-X @atom:* @atom:os @atom:pe @atom:* - @dihedral:X-os-pf-X @atom:* @atom:os @atom:pf @atom:* - @dihedral:X-os-pf-X @atom:* @atom:os @atom:pf @atom:* - @dihedral:X-os-p3-X @atom:* @atom:os @atom:p3 @atom:* - @dihedral:X-os-p4-X @atom:* @atom:os @atom:p4 @atom:* - @dihedral:X-os-px-X @atom:* @atom:os @atom:px @atom:* - @dihedral:X-os-p5-X @atom:* @atom:os @atom:p5 @atom:* - @dihedral:X-os-py-X @atom:* @atom:os @atom:py @atom:* - @dihedral:X-p2-p2-X @atom:* @atom:p2 @atom:p2 @atom:* - @dihedral:X-p2-pe-X @atom:* @atom:p2 @atom:pe @atom:* - @dihedral:X-p2-pf-X @atom:* @atom:p2 @atom:pf @atom:* - @dihedral:X-p2-pc-X @atom:* @atom:p2 @atom:pc @atom:* - @dihedral:X-p2-pd-X @atom:* @atom:p2 @atom:pd @atom:* - @dihedral:X-pe-pe-X @atom:* @atom:pe @atom:pe @atom:* - @dihedral:X-pf-pf-X @atom:* @atom:pf @atom:pf @atom:* - @dihedral:X-pc-pc-X @atom:* @atom:pc @atom:pc @atom:* - @dihedral:X-pd-pd-X @atom:* @atom:pd @atom:pd @atom:* - @dihedral:X-pc-pd-X @atom:* @atom:pc @atom:pd @atom:* - @dihedral:X-p2-p3-X @atom:* @atom:p2 @atom:p3 @atom:* - @dihedral:X-pe-p3-X @atom:* @atom:pe @atom:p3 @atom:* - @dihedral:X-pf-p3-X @atom:* @atom:pf @atom:p3 @atom:* - @dihedral:X-p2-p4-X @atom:* @atom:p2 @atom:p4 @atom:* - @dihedral:X-pe-px-X @atom:* @atom:pe @atom:px @atom:* - @dihedral:X-pf-px-X @atom:* @atom:pf @atom:px @atom:* - @dihedral:X-p2-p5-X @atom:* @atom:p2 @atom:p5 @atom:* - @dihedral:X-pe-py-X @atom:* @atom:pe @atom:py @atom:* - @dihedral:X-pf-py-X @atom:* @atom:pf @atom:py @atom:* - @dihedral:X-p2-sh-X @atom:* @atom:p2 @atom:sh @atom:* - @dihedral:X-pe-sh-X @atom:* @atom:pe @atom:sh @atom:* - @dihedral:X-pf-sh-X @atom:* @atom:pf @atom:sh @atom:* - @dihedral:X-p2-ss-X @atom:* @atom:p2 @atom:ss @atom:* - @dihedral:X-pe-ss-X @atom:* @atom:pe @atom:ss @atom:* - @dihedral:X-pf-ss-X @atom:* @atom:pf @atom:ss @atom:* - @dihedral:X-p2-s4-X @atom:* @atom:p2 @atom:s4 @atom:* - @dihedral:X-pe-sx-X @atom:* @atom:pe @atom:sx @atom:* - @dihedral:X-pf-sx-X @atom:* @atom:pf @atom:sx @atom:* - @dihedral:X-p2-s6-X @atom:* @atom:p2 @atom:s6 @atom:* - @dihedral:X-pe-sy-X @atom:* @atom:pe @atom:sy @atom:* - @dihedral:X-pf-sy-X @atom:* @atom:pf @atom:sy @atom:* - @dihedral:X-p3-p3-X @atom:* @atom:p3 @atom:p3 @atom:* - @dihedral:X-p3-p4-X @atom:* @atom:p3 @atom:p4 @atom:* - @dihedral:X-p3-px-X @atom:* @atom:p3 @atom:px @atom:* - @dihedral:X-p3-p5-X @atom:* @atom:p3 @atom:p5 @atom:* - @dihedral:X-p3-py-X @atom:* @atom:p3 @atom:py @atom:* - @dihedral:X-p3-sh-X @atom:* @atom:p3 @atom:sh @atom:* - @dihedral:X-p3-ss-X @atom:* @atom:p3 @atom:ss @atom:* - @dihedral:X-p3-s4-X @atom:* @atom:p3 @atom:s4 @atom:* - @dihedral:X-p3-sx-X @atom:* @atom:p3 @atom:sx @atom:* - @dihedral:X-p3-s6-X @atom:* @atom:p3 @atom:s6 @atom:* - @dihedral:X-p3-sy-X @atom:* @atom:p3 @atom:sy @atom:* - @dihedral:X-p4-p4-X @atom:* @atom:p4 @atom:p4 @atom:* - @dihedral:X-px-px-X @atom:* @atom:px @atom:px @atom:* - @dihedral:X-p4-p5-X @atom:* @atom:p4 @atom:p5 @atom:* - @dihedral:X-px-py-X @atom:* @atom:px @atom:py @atom:* - @dihedral:X-p4-s4-X @atom:* @atom:p4 @atom:s4 @atom:* - @dihedral:X-px-sx-X @atom:* @atom:px @atom:sx @atom:* - @dihedral:X-p4-s6-X @atom:* @atom:p4 @atom:s6 @atom:* - @dihedral:X-px-sy-X @atom:* @atom:px @atom:sy @atom:* - @dihedral:X-p4-sh-X @atom:* @atom:p4 @atom:sh @atom:* - @dihedral:X-px-sh-X @atom:* @atom:px @atom:sh @atom:* - @dihedral:X-p4-ss-X @atom:* @atom:p4 @atom:ss @atom:* - @dihedral:X-px-ss-X @atom:* @atom:px @atom:ss @atom:* - @dihedral:X-p5-p5-X @atom:* @atom:p5 @atom:p5 @atom:* - @dihedral:X-py-py-X @atom:* @atom:py @atom:py @atom:* - @dihedral:X-p5-sh-X @atom:* @atom:p5 @atom:sh @atom:* - @dihedral:X-py-sh-X @atom:* @atom:py @atom:sh @atom:* - @dihedral:X-p5-ss-X @atom:* @atom:p5 @atom:ss @atom:* - @dihedral:X-py-ss-X @atom:* @atom:py @atom:ss @atom:* - @dihedral:X-p5-s4-X @atom:* @atom:p5 @atom:s4 @atom:* - @dihedral:X-py-sx-X @atom:* @atom:py @atom:sx @atom:* - @dihedral:X-p5-s6-X @atom:* @atom:p5 @atom:s6 @atom:* - @dihedral:X-py-sy-X @atom:* @atom:py @atom:sy @atom:* - @dihedral:X-sh-sh-X @atom:* @atom:sh @atom:sh @atom:* - @dihedral:X-sh-ss-X @atom:* @atom:sh @atom:ss @atom:* - @dihedral:X-sh-s4-X @atom:* @atom:sh @atom:s4 @atom:* - @dihedral:X-sh-sx-X @atom:* @atom:sh @atom:sx @atom:* - @dihedral:X-sh-s6-X @atom:* @atom:sh @atom:s6 @atom:* - @dihedral:X-sh-sy-X @atom:* @atom:sh @atom:sy @atom:* - @dihedral:X-ss-ss-X @atom:* @atom:ss @atom:ss @atom:* - @dihedral:X-ss-s4-X @atom:* @atom:ss @atom:s4 @atom:* - @dihedral:X-ss-sx-X @atom:* @atom:ss @atom:sx @atom:* - @dihedral:X-ss-s6-X @atom:* @atom:ss @atom:s6 @atom:* - @dihedral:X-ss-sy-X @atom:* @atom:ss @atom:sy @atom:* - @dihedral:X-s4-s4-X @atom:* @atom:s4 @atom:s4 @atom:* - @dihedral:X-sx-sx-X @atom:* @atom:sx @atom:sx @atom:* - @dihedral:X-s4-s6-X @atom:* @atom:s4 @atom:s6 @atom:* - @dihedral:X-sx-sy-X @atom:* @atom:sx @atom:sy @atom:* - @dihedral:X-s6-s6-X @atom:* @atom:s6 @atom:s6 @atom:* - @dihedral:X-sy-sy-X @atom:* @atom:sy @atom:sy @atom:* - @dihedral:X-cf-pe-X @atom:* @atom:cf @atom:pe @atom:* - @dihedral:X-nd-os-X @atom:* @atom:nd @atom:os @atom:* - @dihedral:X-nd-ss-X @atom:* @atom:nd @atom:ss @atom:* - @dihedral:X-nf-pe-X @atom:* @atom:nf @atom:pe @atom:* - @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs - @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs - @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3 - @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3 - @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c - @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c - @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2 - @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2 - @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n - @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n - @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c - @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c - @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c - @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c - @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c - @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n - @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n - @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o - @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o - @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o - @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o - @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o - @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o - @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o - @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o - @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o - @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o - @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o - @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o - @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o - @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o - @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 - @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 - @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca - @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca - @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o - @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o - @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho - @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho - @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 - @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 - @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 - @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 - @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o - @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o - @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o - @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o - @dihedral:hc-c3-c3-hc @atom:hc @atom:c3 @atom:c3 @atom:hc - @dihedral:hc-c3-c3-c3 @atom:hc @atom:c3 @atom:c3 @atom:c3 - @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 - @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 - @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3 - @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3 - @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o - @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o - @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o - @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o - @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 - @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3 - @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3 - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c - @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c - @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os - @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os - @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os - @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na - @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na - @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 - @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 - @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 - @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 - @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os - @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os - @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh - @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh - @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh - @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh - @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f - @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f - @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl - @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl - @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br - @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br - @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os - @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os - @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh - @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh - @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f - @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f - @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl - @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl - @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br - @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br - @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os - @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os - @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh - @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh - @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f - @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f - @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl - @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl - @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br - @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br - } # (end of Dihedrals By Type) - - write_once("In Settings") { - improper_coeff @improper:X-o-c-o cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-c-o cvff 10.5 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2 # bsd.on C6H6 nmodes - improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2 # - improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2 # - improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2 # - improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2 # - improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2 # - improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2 # - improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2 # - improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2 # - improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2 # - improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2 # (not used in tyr!) - improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2 # - improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2 # - improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 - improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2 # - improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (gaff_imp.py)") { - @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o - @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o - @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha - @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn - @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn - @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn - @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3 - @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2 - @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3 - @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3 - @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn - @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o - @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3 - @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3 - @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc - @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc - @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o - @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh - @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2 - @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na - @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2 - @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na - @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2 - @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3 - @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f - @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl - @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br - @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i - @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh - @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3 - @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3 - @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o - @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2 - @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh - @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os - @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2 - @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2 - @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2 - } # (end of Impropers By Type) - - - write_once("In Init") { - # Default styles and settings for AMBER based force-fields: - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - improper_style hybrid cvff - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - kspace_style pppm 0.0001 - - # NOTE: If you do not want to use long-range coulombic forces, - # comment out the two lines above and uncomment this line: - # pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 - - pair_modify mix arithmetic - special_bonds amber - } - -} - - diff --git a/tools/moltemplate/moltemplate/force_fields/gaff2.lt b/tools/moltemplate/moltemplate/force_fields/gaff2.lt deleted file mode 100644 index 9063b28cb9..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/gaff2.lt +++ /dev/null @@ -1,13357 +0,0 @@ -# This is the 2.1 version of GAFF (April 2016) -#################################################################### -# This moltemplate (LT) file was generated automatically using -# amberparm2lt.sh gaff2.dat GAFF2 > gaff2.lt -#################################################################### -# WARNING: As of 2017-10-03 this file has not yet been tested with -# moltemplate. Please report issues to jewett.aij -at- gmail.com -#################################################################### -# Background information and usage explanation: -# This file contanis a list of atom types and rules for generating bonded -# interactions between these atoms (hopefully) according to AMBER conventions. -# By using the atom types shown below in your own molecules, bonds and angular -# interactions will be automatically generated. -# AMBER (GAFF) force-field parameters will also be assigned to each angle -# interaction (according to these atom types). -# One way to apply the GAFF force field to a particular type of molecule, is -# to use the "inherits" keyword when you define that molecule. For example: -# import("gaff.lt") -# MoleculeType inherits GAFF { -# write_once("Data Atoms") { -# $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285 -# $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382 -# : : : -# } -# } -#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.) -#################################################################### -# Moltemplate can not assign atom charge. You must assign atomic -# charges yourself. (Moltemplate is only a simple text manipulation tool. -# You can do this afterwards using commands like "set atom 70 charge -0.212" -# For details, see http://lammps.sandia.gov/doc/set.html) -#################################################################### - - -GAFF2 { - - # ---------------------------------------------------------------------- - # The basic atom nomenclature and conventions are explained here: - # http://ambermd.org/antechamber/gaff.pdf - # For reference, the original gaff.dat file and format documentation are here: - # http://ambermd.org/AmberTools-get.html - # http://ambermd.org/formats.html#parm.dat - # ---------------------------------------------------------------------- - - write_once("Data Masses") { - @atom:c 12.01 # Sp2 C carbonyl group - @atom:cs 12.01 # Sp2 C in c=S - @atom:c1 12.01 # Sp C - @atom:c2 12.01 # Sp2 C - @atom:c3 12.01 # Sp3 C - @atom:ca 12.01 # Sp2 C in pure aromatic systems - @atom:cp 12.01 # Head Sp2 C that connect two rings in biphenyl sys. - @atom:cq 12.01 # Head Sp2 C that connect two rings in biphenyl sys. identical to cp - @atom:cc 12.01 # Sp2 carbons in non-pure aromatic systems - @atom:cd 12.01 # Sp2 carbons in non-pure aromatic systems, identical to cc - @atom:ce 12.01 # Inner Sp2 carbons in conjugated systems - @atom:cf 12.01 # Inner Sp2 carbons in conjugated systems, identical to ce - @atom:cg 12.01 # Inner Sp carbons in conjugated systems - @atom:ch 12.01 # Inner Sp carbons in conjugated systems, identical to cg - @atom:cx 12.01 # Sp3 carbons in triangle systems - @atom:cy 12.01 # Sp3 carbons in square systems - @atom:cu 12.01 # Sp2 carbons in triangle systems - @atom:cv 12.01 # Sp2 carbons in square systems - @atom:cz 12.01 # Sp2 carbon in guanidine group - @atom:h1 1.008 # H bonded to aliphatic carbon with 1 electrwd. group - @atom:h2 1.008 # H bonded to aliphatic carbon with 2 electrwd. group - @atom:h3 1.008 # H bonded to aliphatic carbon with 3 electrwd. group - @atom:h4 1.008 # H bonded to non-sp3 carbon with 1 electrwd. group - @atom:h5 1.008 # H bonded to non-sp3 carbon with 2 electrwd. group - @atom:ha 1.008 # H bonded to aromatic carbon - @atom:hc 1.008 # H bonded to aliphatic carbon without electrwd. group - @atom:hn 1.008 # H bonded to nitrogen atoms - @atom:ho 1.008 # Hydroxyl group - @atom:hp 1.008 # H bonded to phosphate - @atom:hs 1.008 # Hydrogen bonded to sulphur - @atom:hw 1.008 # Hydrogen in water - @atom:hx 1.008 # H bonded to C next to positively charged group - @atom:f 19.00 # Fluorine - @atom:cl 35.45 # Chlorine - @atom:br 79.90 # Bromine - @atom:i 126.9 # Iodine - @atom:n 14.01 # Sp2 nitrogen in amide groups - @atom:n1 14.01 # Sp N - @atom:n2 14.01 # aliphatic Sp2 N with two connected atoms - @atom:n3 14.01 # Sp3 N with three connected atoms - @atom:n4 14.01 # Sp3 N with four connected atoms - @atom:na 14.01 # Sp2 N with three connected atoms - @atom:nb 14.01 # Sp2 N in pure aromatic systems - @atom:nc 14.01 # Sp2 N in non-pure aromatic systems - @atom:nd 14.01 # Sp2 N in non-pure aromatic systems, identical to nc - @atom:ne 14.01 # Inner Sp2 N in conjugated systems - @atom:nf 14.01 # Inner Sp2 N in conjugated systems, identical to ne - @atom:nh 14.01 # Amine N connected one or more aromatic rings - @atom:no 14.01 # Nitro N - @atom:ns 14.01 # amind N, with 1 attached hydrogen atom - @atom:nt 14.01 # amide N, with 2 attached hydrogen atoms - @atom:nx 14.01 # like n4, but only has one hydrogen atom - @atom:ny 14.01 # like n4, but only has two hydrogen atoms - @atom:nz 14.01 # like n4, but only has three three hydrogen atoms - @atom:n+ 14.01 # NH4+ - @atom:nu 14.01 # like nh, but only has one attached hydrogen atom - @atom:nv 14.01 # like nh, but only has two attached hydrogen atoms - @atom:n7 14.01 # like n3, but only has one attached hydrogen atom - @atom:n8 14.01 # like n3, but only has two attached hydrogen atoms - @atom:n9 14.01 # NH3 - @atom:o 16.00 # Oxygen with one connected atom - @atom:oh 16.00 # Oxygen in hydroxyl group - @atom:os 16.00 # Ether and ester oxygen - @atom:ow 16.00 # Oxygen in water - @atom:p2 30.97 # Phosphate with two connected atoms - @atom:p3 30.97 # Phosphate with three connected atoms, such as PH3 - @atom:p4 30.97 # Phosphate with three connected atoms, such as O=P(CH3)2 - @atom:p5 30.97 # Phosphate with four connected atoms, such as O=P(OH)3 - @atom:pb 30.97 # Sp2 P in pure aromatic systems - @atom:pc 30.97 # Sp2 P in non-pure aromatic systems - @atom:pd 30.97 # Sp2 P in non-pure aromatic systems, identical to pc - @atom:pe 30.97 # Inner Sp2 P in conjugated systems - @atom:pf 30.97 # Inner Sp2 P in conjugated systems, identical to pe - @atom:px 30.97 # Special p4 in conjugated systems - @atom:py 30.97 # Special p5 in conjugated systems - @atom:s 32.06 # S with one connected atom - @atom:s2 32.06 # S with two connected atom, involved at least one double bond - @atom:s4 32.06 # S with three connected atoms - @atom:s6 32.06 # S with four connected atoms - @atom:sh 32.06 # Sp3 S connected with hydrogen - @atom:ss 32.06 # Sp3 S in thio-ester and thio-ether - @atom:sx 32.06 # Special s4 in conjugated systems - @atom:sy 32.06 # Special s6 in conjugated systems - } # (end of masses) - - write_once("In Settings") { - pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0208 2.60017699876 - pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0161 2.62547852236 - pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0100 1.10649620793 - pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0047 0.537924646013 - pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0124 1.08903459305 - pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0144 1.07460203382 - pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.1463 3.04812087425 - pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.0726 3.15609779888 - pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.0930 3.24287133403 - pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1078 3.39770953124 - pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.1596 3.47895949434 - pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1636 3.18086478325 - pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.0832 3.03422285424 - pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.2638 3.46595237305 - pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.3932 3.61259430206 - pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.4955 3.84119891313 - pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1098 3.27351824993 - pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.0858 3.36510263816 - pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.2042 3.20580994736 - pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.2150 3.18995195017 - pair_coeff @atom:n+ @atom:n+ lj/charmm/coul/long 0.7828 2.85586493087 - pair_coeff @atom:n9 @atom:n9 lj/charmm/coul/long 0.0095 4.04468018036 - pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0208 2.42199725514 - pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0208 2.24381751151 - pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0208 2.06563776788 - pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0208 1.88745802425 - pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0161 2.53638865055 - pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0161 2.44729877873 - pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.1078 3.39770953124 - pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.1078 3.39770953124 - pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cs @atom:cs lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.1596 3.47895949434 - pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.1596 3.47895949434 - pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0988 3.31521230994 - pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.0941 3.38416787073 - pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.0858 3.36510263816 - pair_coeff @atom:n7 @atom:n7 lj/charmm/coul/long 0.0522 3.50764643306 - pair_coeff @atom:n8 @atom:n8 lj/charmm/coul/long 0.0323 3.65019022796 - pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 3.8748 2.49950544361 - pair_coeff @atom:nx @atom:nx lj/charmm/coul/long 2.5453 2.58859531543 - pair_coeff @atom:ny @atom:ny lj/charmm/coul/long 1.6959 2.67768518724 - pair_coeff @atom:nz @atom:nz lj/charmm/coul/long 1.1450 2.76677505906 - pair_coeff @atom:ns @atom:ns lj/charmm/coul/long 0.1174 3.26995465506 - pair_coeff @atom:nt @atom:nt lj/charmm/coul/long 0.0851 3.35904452688 - pair_coeff @atom:nu @atom:nu lj/charmm/coul/long 0.1545 3.27904182199 - pair_coeff @atom:nv @atom:nv lj/charmm/coul/long 0.1120 3.3681316938 - pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2824 3.53241341743 - pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2295 3.6940224449 - pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2295 3.6940224449 - } # (end of pair_coeffs) - - write_once("In Settings") { - bond_coeff @bond:ow-hw harmonic 612.98 0.957 # TIP3P_Water 1 - bond_coeff @bond:hw-hw harmonic 15.17 1.514 # TIP3P_Water 1 - bond_coeff @bond:br-br harmonic 81.01 2.542 # SOURCE1 4 - bond_coeff @bond:br-c1 harmonic 227.01 1.787 # SOURCE2 4 0.0024 - bond_coeff @bond:br-c2 harmonic 168.91 1.893 # SOURCE1_SOURCE5 25 0.0078 - bond_coeff @bond:br-c harmonic 146.48 1.946 # SOURCE2 2 0.0285 - bond_coeff @bond:br-c3 harmonic 134.73 1.978 # SOURCE1_SOURCE5 146 0.0118 - bond_coeff @bond:br-ca harmonic 162.15 1.908 # SOURCE1_SOURCE5 462 0.0052 - bond_coeff @bond:br-cc harmonic 172.53 1.885 # SOURCE4_SOURCE5 128 0.0078 - bond_coeff @bond:br-cx harmonic 154.63 1.926 # SOURCE1_SOURCE5 11 0.0019 - bond_coeff @bond:br-n1 harmonic 141.51 1.860 # SOUECE3 1 - bond_coeff @bond:br-n2 harmonic 88.47 2.038 # SOURCE3 5 0.1082 - bond_coeff @bond:br-n harmonic 136.53 1.873 # SOURCE3 4 0.0046 - bond_coeff @bond:br-n3 harmonic 110.41 1.952 # SOURCE3 2 - bond_coeff @bond:br-n4 harmonic 118.29 1.926 # SOURCE3 3 0.0013 - bond_coeff @bond:br-na harmonic 96.95 2.002 # SOURCE3 7 0.2156 - bond_coeff @bond:br-nh harmonic 112.77 1.944 # SOURCE3 1 - bond_coeff @bond:br-no harmonic 75.65 2.101 # SOURCE3 1 - bond_coeff @bond:br-o harmonic 193.58 1.800 # SOUECE3 1 - bond_coeff @bond:br-oh harmonic 160.87 1.866 # SOURCE3 1 - bond_coeff @bond:br-os harmonic 151.88 1.887 # SOURCE3 2 - bond_coeff @bond:br-p2 harmonic 133.12 2.210 # SOURCE3 9 0.0510 - bond_coeff @bond:br-p3 harmonic 126.80 2.231 # SOURCE3 3 0.0101 - bond_coeff @bond:br-p4 harmonic 145.88 2.171 # SOUECE3 1 - bond_coeff @bond:br-p5 harmonic 137.54 2.196 # SOURCE3 3 0.0099 - bond_coeff @bond:br-s harmonic 169.20 2.220 # SOUECE3 1 - bond_coeff @bond:br-s4 harmonic 128.80 2.341 # SOURCE3 1 - bond_coeff @bond:br-s6 harmonic 171.57 2.214 # SOURCE3 3 0.0443 - bond_coeff @bond:br-sh harmonic 173.58 2.209 # SOURCE3 1 - bond_coeff @bond:br-ss harmonic 176.02 2.203 # SOURCE3 3 0.0035 - bond_coeff @bond:c1-c1 harmonic 837.28 1.198 # SOURCE1_SOURCE5 659 0.0039 - bond_coeff @bond:c1-c2 harmonic 535.85 1.307 # SOURCE1 18 - bond_coeff @bond:c1-c3 harmonic 295.86 1.467 # SOURCE1_SOURCE5 795 0.0034 - bond_coeff @bond:c1-ca harmonic 325.62 1.440 # SOUECE3 1 - bond_coeff @bond:c1-ce harmonic 518.69 1.315 # SOURCE4 6 0.0086 - bond_coeff @bond:c1-cg harmonic 776.82 1.216 # SOURCE3_SOURCE5 179 0.0036 - bond_coeff @bond:c1-ch harmonic 765.43 1.219 # SOURCE3_SOURCE5 13 0.0016 - bond_coeff @bond:c1-cl harmonic 261.49 1.631 # SOURCE2 6 0.0050 - bond_coeff @bond:c1-cx harmonic 320.55 1.444 # SOURCE1_SOURCE5 24 0.0043 - bond_coeff @bond:c1-f harmonic 482.19 1.270 # SOURCE2 2 0.0085 - bond_coeff @bond:c1-ha harmonic 433.72 1.067 # SOURCE3_SOURCE5 343 0.0013 - bond_coeff @bond:c1-hc harmonic 448.21 1.060 # SOUECE3 1 - bond_coeff @bond:c1-i harmonic 153.51 1.989 # SOURCE2 4 0.0032 - bond_coeff @bond:c1-n1 harmonic 891.54 1.153 # SOURCE1_SOURCE5 481 0.0035 - bond_coeff @bond:c1-n2 harmonic 736.75 1.197 # SOURCE3_SOURCE5 36 0.0076 - bond_coeff @bond:c1-n3 harmonic 400.99 1.347 # SOURCE2_SOURCE5 10 0.0093 - bond_coeff @bond:c1-n4 harmonic 309.65 1.417 # SOURCE3 3 0.0032 - bond_coeff @bond:c1-n harmonic 428.86 1.330 # SOUECE3 1 - bond_coeff @bond:c1-na harmonic 379.52 1.362 # SOURCE3 8 0.0034 - bond_coeff @bond:c1-ne harmonic 720.51 1.202 # SOURCE4_SOURCE5 31 0.0124 - bond_coeff @bond:c1-nf harmonic 720.51 1.202 # SOURCE4_SOURCE5 21 0.0141 - bond_coeff @bond:c1-nh harmonic 409.04 1.342 # SOURCE4_SOURCE5 33 0.0061 - bond_coeff @bond:c1-no harmonic 323.48 1.405 # SOURCE3 3 0.0005 - bond_coeff @bond:c1-o harmonic 794.98 1.172 # SOURCE2_SOURCE5 31 0.0068 - bond_coeff @bond:c1-oh harmonic 422.21 1.326 # SOURCE3 1 - bond_coeff @bond:c1-os harmonic 435.38 1.318 # SOURCE3_SOURCE5 8 0.0079 - bond_coeff @bond:c1-p2 harmonic 215.98 1.770 # SOUECE3 1 - bond_coeff @bond:c1-p3 harmonic 203.86 1.790 # SOUECE3 1 - bond_coeff @bond:c1-p4 harmonic 203.86 1.790 # SOUECE3 1 - bond_coeff @bond:c1-p5 harmonic 226.96 1.753 # SOURCE3 2 - bond_coeff @bond:c1-s2 harmonic 380.51 1.595 # SOURCE3 1 - bond_coeff @bond:c1-s harmonic 370.61 1.603 # SOURCE1_SOURCE5 37 0.0043 - bond_coeff @bond:c1-s4 harmonic 239.03 1.746 # SOURCE3 2 - bond_coeff @bond:c1-s6 harmonic 256.65 1.722 # SOURCE3 2 - bond_coeff @bond:c1-sh harmonic 291.39 1.680 # SOUECE3 1 - bond_coeff @bond:c1-ss harmonic 282.80 1.690 # SOURCE1_SOURCE5 49 0.0113 - bond_coeff @bond:c2-c2 harmonic 481.83 1.334 # SOURCE1_SOURCE5 3727 0.0053 - bond_coeff @bond:c2-c3 harmonic 255.56 1.510 # SOURCE1_SOURCE5 10204 0.0042 - bond_coeff @bond:c2-ca harmonic 398.37 1.385 # SOUECE3_SOURCE5 9 0.0149 - bond_coeff @bond:c2-cc harmonic 437.98 1.359 # SOURCE1_SOURCE5 882 0.0181 - bond_coeff @bond:c2-cd harmonic 437.98 1.359 # SOURCE1_SOURCE5 882 0.0181 - bond_coeff @bond:c2-ce harmonic 460.51 1.346 # SOURCE3_SOURCE5 3239 0.0058 - bond_coeff @bond:c2-cf harmonic 460.51 1.346 # SOURCE3_SOURCE5 3177 0.0057 - bond_coeff @bond:c2-cl harmonic 192.70 1.731 # SOURCE1_SOURCE5 290 0.0098 - bond_coeff @bond:c2-cu harmonic 500.05 1.325 # SOURCE2_SOURCE5 11 0.0010 - bond_coeff @bond:c2-cx harmonic 278.37 1.485 # SOURCE4_SOURCE5 102 0.0061 - bond_coeff @bond:c2-cy harmonic 255.91 1.509 # SOURCE4_SOURCE5 30 0.0063 - bond_coeff @bond:c2-f harmonic 368.08 1.339 # SOURCE1_SOURCE5 35 0.0085 - bond_coeff @bond:c2-h4 harmonic 394.23 1.087 # SOURCE3_SOURCE5 517 0.0028 - bond_coeff @bond:c2-h5 harmonic 386.13 1.091 # SOURCE4_SOURCE5 116 0.0021 - bond_coeff @bond:c2-ha harmonic 392.18 1.088 # SOURCE3_SOURCE5 5991 0.0019 - bond_coeff @bond:c2-hc harmonic 393.86 1.087 # SOURCE3 789 0.0046 - bond_coeff @bond:c2-hx harmonic 401.39 1.083 # SOURCE3 3 0.0008 - bond_coeff @bond:c2-i harmonic 98.09 2.170 # SOURCE3_SOURCE5 7 0.0194 - bond_coeff @bond:c2-n1 harmonic 470.94 1.306 # SOURCE3 4 0.0161 - bond_coeff @bond:c2-n2 harmonic 518.67 1.282 # SOURCE1_SOURCE5 1004 0.0051 - bond_coeff @bond:c2-n3 harmonic 412.66 1.340 # SOUECE3 1 - bond_coeff @bond:c2-n harmonic 330.19 1.399 # SOURCE3_SOURCE5 174 0.0100 - bond_coeff @bond:c2-n4 harmonic 221.45 1.512 # SOURCE3_SOURCE5 21 0.0133 - bond_coeff @bond:c2-na harmonic 327.66 1.401 # SOURCE3_SOURCE5 65 0.0179 - bond_coeff @bond:c2-nc harmonic 458.17 1.313 # SOURCE1 99 0.0095 - bond_coeff @bond:c2-nd harmonic 458.17 1.313 # SOURCE1 99 - bond_coeff @bond:c2-ne harmonic 498.75 1.292 # SOURCE3_SOURCE5 310 0.0099 - bond_coeff @bond:c2-nf harmonic 498.75 1.292 # SOURCE3_SOURCE5 273 0.0098 - bond_coeff @bond:c2-nh harmonic 345.39 1.387 # SOURCE3_SOURCE5 1559 0.0120 - bond_coeff @bond:c2-no harmonic 276.95 1.448 # SOURCE4_SOURCE5 27 0.0139 - bond_coeff @bond:c2-o harmonic 635.23 1.225 # SOURCE4_SOURCE5 35 0.0033 - bond_coeff @bond:c2-oh harmonic 402.33 1.339 # SOURCE1_SOURCE5 85 0.0126 - bond_coeff @bond:c2-os harmonic 371.26 1.360 # SOURCE1_SOURCE5 548 0.0107 - bond_coeff @bond:c2-p2 harmonic 292.48 1.669 # SOURCE3_SOURCE5 87 0.0126 - bond_coeff @bond:c2-p3 harmonic 179.93 1.834 # SOURCE3 5 0.0042 - bond_coeff @bond:c2-p4 harmonic 186.11 1.822 # SOUECE3 1 - bond_coeff @bond:c2-p5 harmonic 166.18 1.863 # SOURCE4_SOURCE5 15 0.0083 - bond_coeff @bond:c2-pe harmonic 275.11 1.689 # SOURCE3_SOURCE5 60 0.0472 - bond_coeff @bond:c2-pf harmonic 275.11 1.689 # SOURCE3_SOURCE5 8 0.0019 - bond_coeff @bond:c2-s2 harmonic 362.64 1.610 # SOURCE2 1 - bond_coeff @bond:c2-s harmonic 247.65 1.734 # SOURCE3 4 0.0034 - bond_coeff @bond:c2-s4 harmonic 229.42 1.760 # SOUECE3 1 - bond_coeff @bond:c2-s6 harmonic 229.42 1.760 # SOUECE3 1 - bond_coeff @bond:c2-sh harmonic 215.23 1.782 # SOURCE4_SOURCE5 13 0.0077 - bond_coeff @bond:c2-ss harmonic 246.19 1.736 # SOURCE1 209 0.0155 - bond_coeff @bond:c3-c3 harmonic 232.52 1.538 # SOURCE1_SOURCE5 88072 0.0058 - bond_coeff @bond:c3-ca harmonic 250.32 1.516 # SOURCE1_SOURCE5 10699 0.0054 - bond_coeff @bond:c3-cc harmonic 262.64 1.502 # SOURCE3_SOURCE5 3926 0.0049 - bond_coeff @bond:c3-cd harmonic 262.64 1.502 # SOURCE3_SOURCE5 3926 0.0049 - bond_coeff @bond:c3-ce harmonic 250.06 1.516 # SOURCE3_SOURCE5 1210 0.0060 - bond_coeff @bond:c3-cf harmonic 250.23 1.516 # SOURCE3_SOURCE5 345 0.0071 - bond_coeff @bond:c3-cl harmonic 155.52 1.804 # SOURCE1_SOURCE5 1173 0.0119 - bond_coeff @bond:c3-cu harmonic 284.82 1.478 # SOURCE1 7 - bond_coeff @bond:c3-cv harmonic 274.17 1.489 # SOURCE1 11 - bond_coeff @bond:c3-cx harmonic 247.95 1.518 # SOURCE1_SOURCE5 1561 0.0054 - bond_coeff @bond:c3-cy harmonic 236.93 1.532 # SOURCE1_SOURCE5 522 0.0055 - bond_coeff @bond:c3-f harmonic 352.65 1.350 # SOURCE1_SOURCE5 2188 0.0139 - bond_coeff @bond:c3-h1 harmonic 375.92 1.097 # SOURCE3_SOURCE5 112144 0.0055 - bond_coeff @bond:c3-h2 harmonic 377.33 1.096 # SOURCE3_SOURCE5 2681 0.0032 - bond_coeff @bond:c3-h3 harmonic 379.47 1.095 # SOURCE4_SOURCE5 64 0.0028 - bond_coeff @bond:c3-hc harmonic 375.92 1.097 # SOURCE3_SOURCE5 133628 0.0015 - bond_coeff @bond:c3-hx harmonic 386.49 1.091 # SOURCE3_SOURCE5 6495 0.0022 - bond_coeff @bond:c3-i harmonic 88.97 2.212 # SOURCE1_SOURCE5 35 0.0128 - bond_coeff @bond:c3-n1 harmonic 292.28 1.433 # SOURCE3_SOURCE5 7 0.0033 - bond_coeff @bond:c3-n2 harmonic 259.91 1.466 # SOURCE1_SOURCE5 816 0.0087 - bond_coeff @bond:c3-n harmonic 263.77 1.462 # SOURCE1_SOURCE5 4576 0.0061 - bond_coeff @bond:c3-n3 harmonic 261.19 1.465 # SOURCE1_SOURCE5 15206 0.0039 - bond_coeff @bond:c3-n4 harmonic 222.58 1.511 # SOURCE1_SOURCE5 2375 0.0125 - bond_coeff @bond:c3-na harmonic 262.85 1.463 # SOURCE3_SOURCE5 1732 0.0077 - bond_coeff @bond:c3-nc harmonic 269.31 1.456 # SOURCE3 9 0.0109 - bond_coeff @bond:c3-nd harmonic 269.31 1.456 # SOURCE3 9 - bond_coeff @bond:c3-nh harmonic 261.84 1.464 # SOURCE3_SOURCE5 3492 0.0064 - bond_coeff @bond:c3-no harmonic 206.37 1.533 # SOURCE1_SOURCE5 150 0.0187 - bond_coeff @bond:c3-o harmonic 438.11 1.317 # SOURCE4 8 0.0193 - bond_coeff @bond:c3-oh harmonic 293.40 1.423 # SOURCE1_SOURCE5 8884 0.0067 - bond_coeff @bond:c3-os harmonic 284.76 1.432 # SOURCE1_SOURCE5 17971 0.0103 - bond_coeff @bond:c3-p2 harmonic 169.71 1.855 # SOURCE3 9 0.0125 - bond_coeff @bond:c3-p3 harmonic 168.21 1.858 # SOURCE3_SOURCE5 221 0.0094 - bond_coeff @bond:c3-p4 harmonic 177.58 1.839 # SOURCE3_SOURCE5 45 0.0106 - bond_coeff @bond:c3-p5 harmonic 177.19 1.839 # SOURCE1_SOURCE5 408 0.0183 - bond_coeff @bond:c3-px harmonic 182.68 1.829 # SOURCE3_SOURCE5 35 0.0083 - bond_coeff @bond:c3-py harmonic 177.09 1.840 # SOURCE3_SOURCE5 39 0.0126 - bond_coeff @bond:c3-s harmonic 180.03 1.845 # SOURCE3 4 0.0185 - bond_coeff @bond:c3-s4 harmonic 187.48 1.831 # SOURCE1_SOURCE5 326 0.0096 - bond_coeff @bond:c3-s6 harmonic 200.07 1.808 # SOURCE1_SOURCE5 644 0.0143 - bond_coeff @bond:c3-sh harmonic 180.78 1.843 # SOURCE3_SOURCE5 189 0.0058 - bond_coeff @bond:c3-ss harmonic 182.96 1.839 # SOURCE1_SOURCE5 2732 0.0105 - bond_coeff @bond:c3-sx harmonic 181.64 1.842 # SOURCE3_SOURCE5 99 0.0121 - bond_coeff @bond:c3-sy harmonic 199.39 1.809 # SOURCE3_SOURCE5 162 0.0094 - bond_coeff @bond:ca-ca harmonic 378.57 1.398 # SOURCE1_SOURCE5 121206 0.0061 - bond_coeff @bond:ca-cc harmonic 308.19 1.456 # SOURCE1_SOURCE5 2424 0.0121 - bond_coeff @bond:ca-cd harmonic 308.19 1.456 # SOURCE1_SOURCE5 2424 0.0121 - bond_coeff @bond:ca-ce harmonic 286.51 1.476 # SOURCE1_SOURCE5 1750 0.0089 - bond_coeff @bond:ca-cf harmonic 286.51 1.476 # SOURCE1_SOURCE5 1750 0.0089 - bond_coeff @bond:ca-cg harmonic 334.12 1.433 # SOURCE1_SOURCE5 318 0.0029 - bond_coeff @bond:ca-ch harmonic 334.12 1.433 # SOURCE1_SOURCE5 318 0.0029 - bond_coeff @bond:ca-cl harmonic 181.97 1.750 # SOURCE1_SOURCE5 2919 0.0059 - bond_coeff @bond:ca-cp harmonic 368.44 1.406 # CORR_SOURCE5 2042 0.0049 - bond_coeff @bond:ca-cq harmonic 368.44 1.406 # CORR_SOURCE5 2042 0.0049 - bond_coeff @bond:ca-cx harmonic 273.13 1.490 # SOURCE1_SOURCE5 165 0.0091 - bond_coeff @bond:ca-cy harmonic 250.49 1.515 # SOURCE4_SOURCE5 35 0.0055 - bond_coeff @bond:ca-f harmonic 353.59 1.349 # SOURCE1_SOURCE5 1239 0.0057 - bond_coeff @bond:ca-h4 harmonic 390.15 1.089 # SOURCE3_SOURCE5 2643 0.0010 - bond_coeff @bond:ca-h5 harmonic 392.37 1.088 # SOURCE3_SOURCE5 299 0.0007 - bond_coeff @bond:ca-ha harmonic 395.72 1.086 # SOURCE3_SOURCE5 65456 0.0010 - bond_coeff @bond:ca-i harmonic 108.27 2.129 # SOURCE1_SOURCE5 61 0.0076 - bond_coeff @bond:ca-n1 harmonic 420.66 1.335 # SOURCE3_SOURCE5 6 0.0078 - bond_coeff @bond:ca-n2 harmonic 476.53 1.303 # SOURCE4 7 0.0058 - bond_coeff @bond:ca-n harmonic 315.21 1.412 # SOURCE3_SOURCE5 1254 0.0090 - bond_coeff @bond:ca-n4 harmonic 244.03 1.484 # SOURCE1_SOURCE5 28 0.0065 - bond_coeff @bond:ca-na harmonic 349.52 1.384 # SOURCE1_SOURCE5 2751 0.0095 - bond_coeff @bond:ca-nb harmonic 414.24 1.339 # SOURCE3_SOURCE5 6806 0.0055 - bond_coeff @bond:ca-nc harmonic 394.62 1.352 # SOURCE1_SOURCE5 2672 0.0030 - bond_coeff @bond:ca-nd harmonic 394.62 1.352 # SOURCE1_SOURCE5 2672 0.0030 - bond_coeff @bond:ca-ne harmonic 320.07 1.408 # SOURCE1_SOURCE5 276 0.0093 - bond_coeff @bond:ca-nf harmonic 320.07 1.408 # SOURCE1_SOURCE5 276 0.0093 - bond_coeff @bond:ca-nh harmonic 347.06 1.386 # SOURCE1_SOURCE5 2785 0.0134 - bond_coeff @bond:ca-no harmonic 257.38 1.469 # SOURCE1_SOURCE5 454 0.0049 - bond_coeff @bond:ca-o harmonic 606.45 1.236 # SOURCE4_SOURCE5 17 0.0088 - bond_coeff @bond:ca-oh harmonic 365.55 1.364 # SOURCE1_SOURCE5 3637 0.0062 - bond_coeff @bond:ca-os harmonic 357.53 1.370 # SOURCE1_SOURCE5 6900 0.0064 - bond_coeff @bond:ca-p2 harmonic 176.94 1.840 # SOUECE3 1 - bond_coeff @bond:ca-p3 harmonic 184.18 1.826 # SOURCE1_SOURCE5 156 0.0180 - bond_coeff @bond:ca-p4 harmonic 194.74 1.806 # SOUECE3 1 - bond_coeff @bond:ca-p5 harmonic 200.84 1.795 # SOURCE1_SOURCE5 577 0.0028 - bond_coeff @bond:ca-pe harmonic 182.48 1.829 # SOURCE3 10 0.0042 - bond_coeff @bond:ca-pf harmonic 182.48 1.829 # SOURCE3 10 0.0042 - bond_coeff @bond:ca-px harmonic 184.54 1.825 # SOURCE3 5 0.0168 - bond_coeff @bond:ca-py harmonic 189.18 1.816 # SOURCE4_SOURCE5 34 0.0098 - bond_coeff @bond:ca-s harmonic 244.02 1.739 # SOURCE3 2 - bond_coeff @bond:ca-s4 harmonic 211.54 1.788 # SOURCE1 51 0.0048 - bond_coeff @bond:ca-s6 harmonic 224.85 1.767 # SOURCE1_SOURCE5 258 0.0041 - bond_coeff @bond:ca-sh harmonic 215.91 1.781 # SOURCE4_SOURCE5 40 0.0053 - bond_coeff @bond:ca-ss harmonic 216.10 1.781 # SOURCE1_SOURCE5 1016 0.0068 - bond_coeff @bond:ca-sx harmonic 190.35 1.825 # SOURCE4_SOURCE5 90 0.0050 - bond_coeff @bond:ca-sy harmonic 209.78 1.791 # SOURCE3_SOURCE5 703 0.0076 - bond_coeff @bond:c-c1 harmonic 303.33 1.460 # SOUECE3 1 - bond_coeff @bond:c-c2 harmonic 368.17 1.406 # SOURCE3 2 0.0370 - bond_coeff @bond:c-c harmonic 224.38 1.548 # SOURCE1_SOURCE5 254 0.0090 - bond_coeff @bond:c-c3 harmonic 243.22 1.524 # SOURCE1_SOURCE5 12697 0.0077 - bond_coeff @bond:c-ca harmonic 272.66 1.491 # SOURCE1_SOURCE5 4357 0.0085 - bond_coeff @bond:c-cc harmonic 295.35 1.468 # SOURCE3_SOURCE5 1864 0.0130 - bond_coeff @bond:cc-cc harmonic 340.18 1.428 # SOURCE1_SOURCE5 4559 0.0096 - bond_coeff @bond:cc-cd harmonic 416.13 1.373 # SOURCE3_SOURCE5 8451 0.0091 - bond_coeff @bond:cc-ce harmonic 309.82 1.454 # CORR_SOURCE5 396 0.0089 - bond_coeff @bond:cc-cf harmonic 427.69 1.366 # CORR_SOURCE5 156 0.0107 - bond_coeff @bond:cc-cg harmonic 342.76 1.426 # SOURCE1_SOURCE5 109 0.0049 - bond_coeff @bond:cc-ch harmonic 341.16 1.427 # SOURCE1 560 - bond_coeff @bond:cc-cl harmonic 190.08 1.735 # CORR_SOURCE5 137 0.0076 - bond_coeff @bond:cc-cx harmonic 290.53 1.472 # CORR_SOURCE5 37 0.0035 - bond_coeff @bond:c-cd harmonic 295.35 1.468 # SOURCE3_SOURCE5 1864 0.0130 - bond_coeff @bond:c-ce harmonic 280.40 1.482 # SOURCE1_SOURCE5 3022 0.0115 - bond_coeff @bond:c-cf harmonic 280.40 1.482 # SOURCE1_SOURCE5 3022 0.0115 - bond_coeff @bond:cc-f harmonic 364.99 1.341 # SOURCE4_SOURCE5 70 0.0039 - bond_coeff @bond:c-cg harmonic 312.91 1.451 # SOURCE3_SOURCE5 11 0.0089 - bond_coeff @bond:c-ch harmonic 312.91 1.451 # SOURCE3_SOURCE5 11 0.0089 - bond_coeff @bond:cc-h4 harmonic 403.88 1.082 # SOURCE3_SOURCE5 4457 0.0016 - bond_coeff @bond:cc-h5 harmonic 403.49 1.082 # SOURCE3_SOURCE5 879 0.0012 - bond_coeff @bond:cc-ha harmonic 400.06 1.084 # SOURCE3_SOURCE5 4706 0.0018 - bond_coeff @bond:c-cl harmonic 156.23 1.803 # SOURCE3_SOURCE5 16 0.0187 - bond_coeff @bond:cc-n2 harmonic 500.74 1.290 # CORR_SOURCE5 156 0.0074 - bond_coeff @bond:cc-n harmonic 353.83 1.381 # SOURCE3_SOURCE5 1142 0.0085 - bond_coeff @bond:cc-n4 harmonic 236.72 1.493 # SOURCE4 7 0.0148 - bond_coeff @bond:cc-na harmonic 354.49 1.380 # SOURCE3_SOURCE5 6739 0.0088 - bond_coeff @bond:cc-nc harmonic 369.10 1.369 # SOURCE1_SOURCE5 2269 0.0086 - bond_coeff @bond:cc-nd harmonic 450.71 1.317 # SOURCE3_SOURCE5 4612 0.0083 - bond_coeff @bond:cc-ne harmonic 356.61 1.379 # SOURCE4_SOURCE5 82 0.0119 - bond_coeff @bond:cc-nf harmonic 485.08 1.298 # CORR_SOURCE5 41 0.0113 - bond_coeff @bond:cc-nh harmonic 363.47 1.373 # SOURCE3_SOURCE5 976 0.0106 - bond_coeff @bond:cc-no harmonic 296.62 1.429 # SOURCE4_SOURCE5 386 0.0074 - bond_coeff @bond:cc-oh harmonic 389.45 1.347 # CORR_SOURCE5 248 0.0073 - bond_coeff @bond:cc-os harmonic 367.90 1.362 # SOURCE3_SOURCE5 1859 0.0083 - bond_coeff @bond:cc-pd harmonic 240.75 1.733 # SOURCE3 84 0.0161 - bond_coeff @bond:cc-sh harmonic 223.28 1.769 # SOURCE4_SOURCE5 22 0.0030 - bond_coeff @bond:cc-ss harmonic 231.98 1.756 # SOURCE3_SOURCE5 2011 0.0134 - bond_coeff @bond:cc-sx harmonic 198.26 1.811 # SOURCE4_SOURCE5 44 0.0033 - bond_coeff @bond:cc-sy harmonic 214.05 1.784 # CORR_SOURCE5 73 0.0082 - bond_coeff @bond:c-cu harmonic 360.20 1.412 # SOURCE2 1 - bond_coeff @bond:c-cx harmonic 265.90 1.498 # SOURCE1_SOURCE5 246 0.0109 - bond_coeff @bond:c-cy harmonic 222.38 1.551 # SOURCE1_SOURCE5 374 0.0059 - bond_coeff @bond:cd-cd harmonic 340.18 1.428 # SOURCE1_SOURCE5 4559 0.0096 - bond_coeff @bond:cd-ce harmonic 427.69 1.366 # CORR_SOURCE5 156 0.0107 - bond_coeff @bond:cd-cf harmonic 309.82 1.454 # CORR_SOURCE5 396 0.0089 - bond_coeff @bond:cd-cg harmonic 341.16 1.427 # SOURCE1 560 - bond_coeff @bond:cd-ch harmonic 342.76 1.426 # SOURCE1_SOURCE5 109 0.0049 - bond_coeff @bond:cd-cl harmonic 190.08 1.735 # CORR_SOURCE5 137 0.0076 - bond_coeff @bond:cd-cx harmonic 290.53 1.472 # CORR_SOURCE5 37 0.0035 - bond_coeff @bond:cd-cy harmonic 259.34 1.505 # SOURCE4_SOURCE5 21 0.0007 - bond_coeff @bond:cd-h4 harmonic 403.88 1.082 # SOURCE3_SOURCE5 4457 0.0016 - bond_coeff @bond:cd-h5 harmonic 403.68 1.082 # SOURCE3_SOURCE5 578 0.0013 - bond_coeff @bond:cd-ha harmonic 400.06 1.084 # SOURCE3_SOURCE5 4706 0.0018 - bond_coeff @bond:cd-n2 harmonic 500.74 1.290 # CORR_SOURCE5 156 0.0074 - bond_coeff @bond:cd-n harmonic 353.83 1.381 # SOURCE3_SOURCE5 1142 0.0085 - bond_coeff @bond:cd-na harmonic 354.49 1.380 # SOURCE3_SOURCE5 6739 0.0088 - bond_coeff @bond:cd-nc harmonic 450.71 1.317 # SOURCE3_SOURCE5 4612 0.0083 - bond_coeff @bond:cd-nd harmonic 369.10 1.369 # SOURCE1_SOURCE5 2269 0.0086 - bond_coeff @bond:cd-ne harmonic 485.08 1.298 # CORR_SOURCE5 41 0.0113 - bond_coeff @bond:cd-nh harmonic 363.47 1.373 # SOURCE3_SOURCE5 976 0.0106 - bond_coeff @bond:cd-oh harmonic 389.45 1.347 # CORR_SOURCE5 248 0.0073 - bond_coeff @bond:cd-os harmonic 367.90 1.362 # SOURCE3_SOURCE5 1859 0.0083 - bond_coeff @bond:cd-pc harmonic 240.75 1.733 # SOURCE3 84 - bond_coeff @bond:cd-ss harmonic 231.98 1.756 # SOURCE3_SOURCE5 2011 0.0134 - bond_coeff @bond:cd-sy harmonic 214.05 1.784 # CORR_SOURCE5 73 0.0082 - bond_coeff @bond:ce-ce harmonic 306.13 1.457 # SOURCE1_SOURCE5 1000 0.0092 - bond_coeff @bond:ce-cf harmonic 452.16 1.351 # SOURCE1_SOURCE5 1908 0.0059 - bond_coeff @bond:ce-cg harmonic 341.16 1.427 # SOURCE1_SOURCE5 238 0.0053 - bond_coeff @bond:ce-ch harmonic 336.29 1.431 # SOURCE1 22 - bond_coeff @bond:ce-cl harmonic 174.72 1.764 # SOURCE4_SOURCE5 90 0.0111 - bond_coeff @bond:ce-cx harmonic 261.83 1.502 # SOURCE4_SOURCE5 31 0.0075 - bond_coeff @bond:ce-cy harmonic 250.06 1.516 # SOURCE4_SOURCE5 53 0.0043 - bond_coeff @bond:ce-h4 harmonic 385.40 1.092 # CORR_SOURCE5 315 0.0033 - bond_coeff @bond:ce-ha harmonic 391.44 1.088 # SOURCE3_SOURCE5 2751 0.0014 - bond_coeff @bond:ce-n1 harmonic 461.59 1.311 # CORR_SOURCE5 16 0.0049 - bond_coeff @bond:ce-n2 harmonic 506.97 1.287 # SOURCE1_SOURCE5 896 0.0038 - bond_coeff @bond:ce-n harmonic 301.69 1.424 # CORR_SOURCE5 209 0.0059 - bond_coeff @bond:ce-na harmonic 305.30 1.421 # SOURCE4_SOURCE5 11 0.0050 - bond_coeff @bond:ce-ne harmonic 336.57 1.394 # SOURCE3_SOURCE5 69 0.0151 - bond_coeff @bond:ce-nf harmonic 489.14 1.296 # CORR_SOURCE5 101 0.0097 - bond_coeff @bond:ce-nh harmonic 341.71 1.390 # CORR_SOURCE5 300 0.0133 - bond_coeff @bond:ce-oh harmonic 384.73 1.350 # CORR_SOURCE5 58 0.0102 - bond_coeff @bond:ce-os harmonic 355.66 1.371 # CORR_SOURCE5 96 0.0128 - bond_coeff @bond:ce-p2 harmonic 190.37 1.814 # SOUECE3 1 - bond_coeff @bond:ce-pe harmonic 188.22 1.818 # SOURCE3 8 0.0108 - bond_coeff @bond:ce-px harmonic 186.64 1.821 # SOURCE3 6 0.0046 - bond_coeff @bond:ce-py harmonic 194.96 1.806 # SOURCE3_SOURCE5 22 0.0142 - bond_coeff @bond:ce-s harmonic 291.39 1.680 # SOUECE3 1 - bond_coeff @bond:ce-ss harmonic 215.60 1.781 # SOURCE4_SOURCE5 56 0.0098 - bond_coeff @bond:ce-sx harmonic 193.92 1.819 # SOURCE3_SOURCE5 30 0.0101 - bond_coeff @bond:ce-sy harmonic 211.48 1.788 # SOURCE3_SOURCE5 41 0.0169 - bond_coeff @bond:c-f harmonic 387.77 1.325 # SOURCE2 6 0.0147 - bond_coeff @bond:cf-cf harmonic 306.13 1.457 # SOURCE1_SOURCE5 1000 0.0092 - bond_coeff @bond:cf-cg harmonic 336.29 1.431 # SOURCE1 22 - bond_coeff @bond:cf-ch harmonic 341.16 1.427 # SOURCE1_SOURCE5 238 0.0053 - bond_coeff @bond:cf-h4 harmonic 385.40 1.092 # CORR_SOURCE5 315 0.0033 - bond_coeff @bond:cf-ha harmonic 391.44 1.088 # SOURCE3_SOURCE5 2751 0.0014 - bond_coeff @bond:cf-n1 harmonic 461.59 1.311 # CORR_SOURCE5 16 0.0049 - bond_coeff @bond:cf-n2 harmonic 506.97 1.287 # SOURCE1_SOURCE5 896 0.0038 - bond_coeff @bond:cf-n harmonic 301.69 1.424 # CORR_SOURCE5 209 0.0059 - bond_coeff @bond:cf-ne harmonic 489.14 1.296 # CORR_SOURCE5 101 0.0097 - bond_coeff @bond:cf-nf harmonic 336.57 1.394 # SOURCE3_SOURCE5 62 0.0156 - bond_coeff @bond:cf-nh harmonic 341.71 1.390 # CORR_SOURCE5 300 0.0133 - bond_coeff @bond:cf-oh harmonic 384.73 1.350 # CORR_SOURCE5 58 0.0102 - bond_coeff @bond:cf-os harmonic 355.66 1.371 # CORR_SOURCE5 96 0.0128 - bond_coeff @bond:cf-p2 harmonic 190.37 1.814 # SOUECE3 1 - bond_coeff @bond:cf-pf harmonic 188.22 1.818 # SOURCE3 8 - bond_coeff @bond:cf-px harmonic 186.64 1.821 # SOURCE3 6 - bond_coeff @bond:cf-py harmonic 194.96 1.806 # SOURCE3_SOURCE5 17 0.0171 - bond_coeff @bond:cf-s harmonic 291.39 1.680 # SOUECE3 1 - bond_coeff @bond:cf-sx harmonic 193.92 1.819 # SOURCE3_SOURCE5 25 0.0105 - bond_coeff @bond:cf-sy harmonic 211.48 1.788 # SOURCE3_SOURCE5 36 0.0177 - bond_coeff @bond:cg-cg harmonic 421.79 1.369 # SOURCE1_SOURCE5 62 0.0025 - bond_coeff @bond:cg-ch harmonic 811.54 1.206 # SOURCE1_SOURCE5 156 0.0023 - bond_coeff @bond:cg-n1 harmonic 879.32 1.157 # SOURCE1_SOURCE5 879 0.0015 - bond_coeff @bond:cg-ne harmonic 435.38 1.326 # SOURCE4_SOURCE5 68 0.0013 - bond_coeff @bond:cg-pe harmonic 339.39 1.621 # SOURCE3 11 0.2008 - bond_coeff @bond:c-h4 harmonic 350.25 1.112 # SOURCE4_SOURCE5 506 0.0025 - bond_coeff @bond:c-h5 harmonic 361.80 1.105 # SOURCE4_SOURCE5 163 0.0038 - bond_coeff @bond:c-ha harmonic 368.78 1.101 # SOURCE3 53 0.0102 - bond_coeff @bond:ch-ch harmonic 421.79 1.369 # SOURCE1_SOURCE5 62 0.0025 - bond_coeff @bond:ch-n1 harmonic 879.32 1.157 # SOURCE1_SOURCE5 879 0.0015 - bond_coeff @bond:ch-nf harmonic 435.38 1.326 # SOURCE4_SOURCE5 51 0.0014 - bond_coeff @bond:ch-pf harmonic 339.39 1.621 # SOURCE3 11 - bond_coeff @bond:c-i harmonic 89.53 2.209 # SOURCE3 4 0.0365 - bond_coeff @bond:cl-cl harmonic 79.29 2.267 # SOURCE1 2 0.0395 - bond_coeff @bond:cl-cx harmonic 172.69 1.768 # SOURCE1_SOURCE5 42 0.0071 - bond_coeff @bond:cl-cy harmonic 161.13 1.792 # SOURCE2_SOURCE5 28 0.0103 - bond_coeff @bond:cl-n1 harmonic 217.59 1.630 # SOUECE3 1 - bond_coeff @bond:cl-n2 harmonic 123.81 1.819 # SOURCE3 6 0.1020 - bond_coeff @bond:cl-n3 harmonic 139.52 1.777 # SOURCE4_SOURCE5 16 0.0044 - bond_coeff @bond:cl-n harmonic 167.01 1.716 # SOURCE4_SOURCE5 17 0.0049 - bond_coeff @bond:cl-n4 harmonic 149.71 1.753 # SOURCE3 4 0.0098 - bond_coeff @bond:cl-na harmonic 118.36 1.835 # SOURCE3 7 0.2083 - bond_coeff @bond:cl-nh harmonic 145.39 1.763 # SOURCE3 1 - bond_coeff @bond:cl-no harmonic 116.71 1.840 # SOURCE2 1 - bond_coeff @bond:cl-o harmonic 331.00 1.483 # SOURCE3 4 - bond_coeff @bond:cl-oh harmonic 169.11 1.690 # SOURCE2 1 - bond_coeff @bond:cl-os harmonic 149.95 1.730 # SOURCE3 4 - bond_coeff @bond:cl-p2 harmonic 143.51 2.070 # SOURCE3 6 0.0108 - bond_coeff @bond:cl-p3 harmonic 167.79 2.008 # SOURCE1 111 - bond_coeff @bond:cl-p4 harmonic 167.79 2.008 # SOURCE1 111 - bond_coeff @bond:cl-p5 harmonic 167.79 2.008 # SOURCE1 111 - bond_coeff @bond:cl-pb harmonic 172.59 1.997 # SOURCE1 46 - bond_coeff @bond:cl-s harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-s2 harmonic 185.62 2.161 # SOURCE2 1 - bond_coeff @bond:cl-s4 harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-s6 harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-sh harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-ss harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-sx harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:cl-sy harmonic 230.41 2.072 # SOURCE1 6 - bond_coeff @bond:c-n2 harmonic 306.30 1.420 # SOUECE3 1 - bond_coeff @bond:c-n4 harmonic 197.87 1.546 # SOURCE3 4 0.0388 - bond_coeff @bond:c-n harmonic 356.21 1.379 # SOURCE1_SOURCE5 9463 0.0137 - bond_coeff @bond:c-nc harmonic 346.03 1.387 # CORR_SOURCE5 179 0.0121 - bond_coeff @bond:c-nd harmonic 346.03 1.387 # CORR_SOURCE5 179 0.0121 - bond_coeff @bond:c-ne harmonic 340.70 1.391 # CORR_SOURCE5 87 0.0140 - bond_coeff @bond:c-nf harmonic 340.70 1.391 # CORR_SOURCE5 87 0.0140 - bond_coeff @bond:c-no harmonic 201.86 1.540 # SOUECE3 1 - bond_coeff @bond:c-o harmonic 652.57 1.218 # SOURCE1_SOURCE5 27083 0.0110 - bond_coeff @bond:c-oh harmonic 383.13 1.351 # SOURCE1_SOURCE5 3610 0.0055 - bond_coeff @bond:c-os harmonic 372.94 1.358 # SOURCE1_SOURCE5 5555 0.0163 - bond_coeff @bond:c-p2 harmonic 150.04 1.900 # SOUECE3 1 - bond_coeff @bond:c-p3 harmonic 157.13 1.883 # SOURCE3 6 0.0129 - bond_coeff @bond:c-p4 harmonic 158.42 1.880 # SOUECE3 1 - bond_coeff @bond:c-p5 harmonic 157.64 1.882 # SOURCE4_SOURCE5 25 0.0081 - bond_coeff @bond:cp-cp harmonic 277.60 1.485 # SOURCE1_SOURCE5 728 0.0059 - bond_coeff @bond:cp-cq harmonic 309.60 1.454 # SOURCE4_SOURCE5 34 0.0159 - bond_coeff @bond:c-pe harmonic 145.65 1.911 # SOURCE3 3 0.0025 - bond_coeff @bond:c-pf harmonic 145.65 1.911 # SOURCE3 3 - bond_coeff @bond:cp-na harmonic 349.52 1.384 # SOURCE4 7 0.0181 - bond_coeff @bond:cp-nb harmonic 414.72 1.339 # SOURCE4_SOURCE5 190 0.0068 - bond_coeff @bond:c-px harmonic 148.42 1.904 # SOURCE3 1 - bond_coeff @bond:c-py harmonic 164.17 1.867 # SOURCE3_SOURCE5 17 0.0103 - bond_coeff @bond:cq-cq harmonic 277.60 1.485 # SOURCE1_SOURCE5 728 0.0059 - bond_coeff @bond:c-s harmonic 298.35 1.672 # SOURCE1_SOURCE5 875 0.0114 - bond_coeff @bond:c-s4 harmonic 167.99 1.870 # SOUECE3 1 - bond_coeff @bond:c-s6 harmonic 167.99 1.870 # SOUECE3 1 - bond_coeff @bond:c-sh harmonic 206.09 1.797 # SOURCE3_SOURCE5 39 0.0097 - bond_coeff @bond:c-ss harmonic 204.39 1.800 # SOURCE1_SOURCE5 249 0.0157 - bond_coeff @bond:c-sx harmonic 161.23 1.885 # SOURCE3 5 0.0088 - bond_coeff @bond:c-sy harmonic 170.32 1.865 # SOURCE3 5 0.0085 - bond_coeff @bond:cu-cu harmonic 564.10 1.294 # SOURCE1 10 - bond_coeff @bond:cu-cx harmonic 277.70 1.485 # SOURCE1_SOURCE5 31 0.0066 - bond_coeff @bond:cu-ha harmonic 405.22 1.081 # SOURCE2 3 0.0111 - bond_coeff @bond:cv-cv harmonic 480.53 1.335 # SOURCE1 25 - bond_coeff @bond:cv-cy harmonic 250.66 1.515 # SOURCE1_SOURCE5 19 0.0057 - bond_coeff @bond:cv-ha harmonic 393.86 1.087 # SOURCE3 2 - bond_coeff @bond:cx-cv harmonic 256.87 1.508 # SOURCE1 2536 - bond_coeff @bond:cx-cx harmonic 260.31 1.504 # SOURCE1_SOURCE5 2781 0.0136 - bond_coeff @bond:cx-cy harmonic 250.83 1.515 # SOURCE3 2 - bond_coeff @bond:cx-f harmonic 339.01 1.360 # SOURCE2_SOURCE5 10 0.0045 - bond_coeff @bond:cx-h1 harmonic 390.15 1.089 # SOURCE3_SOURCE5 1142 0.0013 - bond_coeff @bond:cx-h2 harmonic 395.91 1.086 # SOURCE3_SOURCE5 5 0.0014 - bond_coeff @bond:cx-hc harmonic 393.86 1.087 # SOURCE3_SOURCE5 1702 0.0009 - bond_coeff @bond:cx-hx harmonic 397.60 1.085 # SOURCE4_SOURCE5 19 0.0002 - bond_coeff @bond:cx-n2 harmonic 245.89 1.482 # SOURCE3 2 - bond_coeff @bond:cx-n3 harmonic 256.30 1.470 # SOURCE1_SOURCE5 227 0.0050 - bond_coeff @bond:cx-n harmonic 283.33 1.442 # SOURCE4_SOURCE5 39 0.0103 - bond_coeff @bond:cx-na harmonic 264.52 1.461 # SOURCE4_SOURCE5 49 0.0026 - bond_coeff @bond:cx-nh harmonic 270.65 1.455 # SOURCE4_SOURCE5 192 0.0076 - bond_coeff @bond:cx-oh harmonic 369.30 1.361 # SOURCE3 3 0.0018 - bond_coeff @bond:cx-os harmonic 279.50 1.437 # SOURCE3_SOURCE5 703 0.0071 - bond_coeff @bond:cx-p3 harmonic 164.17 1.867 # SOURCE2 1 - bond_coeff @bond:cx-s4 harmonic 192.02 1.822 # SOURCE2 1 - bond_coeff @bond:cx-s6 harmonic 249.87 1.731 # SOURCE2 1 - bond_coeff @bond:cx-ss harmonic 186.43 1.833 # SOURCE2_SOURCE5 5 0.0011 - bond_coeff @bond:cy-cy harmonic 218.51 1.556 # SOURCE1_SOURCE5 1665 0.0053 - bond_coeff @bond:cy-f harmonic 344.83 1.356 # SOURCE4_SOURCE5 36 0.0095 - bond_coeff @bond:cy-h1 harmonic 379.11 1.095 # SOURCE3_SOURCE5 477 0.0019 - bond_coeff @bond:cy-h2 harmonic 382.87 1.093 # SOURCE4_SOURCE5 210 0.0017 - bond_coeff @bond:cy-hc harmonic 379.47 1.095 # SOURCE3_SOURCE5 840 0.0011 - bond_coeff @bond:cy-n harmonic 256.66 1.470 # SOURCE4_SOURCE5 618 0.0101 - bond_coeff @bond:cy-n3 harmonic 248.73 1.479 # SOURCE1_SOURCE5 67 0.0083 - bond_coeff @bond:cy-oh harmonic 305.23 1.412 # SOURCE3_SOURCE5 13 0.0082 - bond_coeff @bond:cy-os harmonic 277.32 1.439 # SOURCE4_SOURCE5 81 0.0141 - bond_coeff @bond:cy-s6 harmonic 177.00 1.851 # SOURCE4_SOURCE5 39 0.0142 - bond_coeff @bond:cy-ss harmonic 177.89 1.849 # SOURCE4_SOURCE5 201 0.0086 - bond_coeff @bond:cz-nh harmonic 414.24 1.339 # SOURCE4_SOURCE5 85 0.0046 - bond_coeff @bond:f-n1 harmonic 167.33 1.410 # SOUECE3 1 - bond_coeff @bond:f-n2 harmonic 148.04 1.444 # SOURCE3 5 0.0377 - bond_coeff @bond:f-n3 harmonic 169.79 1.406 # SOURCE1 9 - bond_coeff @bond:f-n harmonic 175.49 1.397 # SOURCE3 3 0.0112 - bond_coeff @bond:f-n4 harmonic 246.14 1.308 # SOURCE3 2 - bond_coeff @bond:f-na harmonic 166.72 1.411 # SOURCE3 7 0.0611 - bond_coeff @bond:f-nh harmonic 157.90 1.426 # SOURCE3 3 0.0085 - bond_coeff @bond:f-no harmonic 136.49 1.467 # SOURCE2 1 - bond_coeff @bond:f-o harmonic 198.07 1.330 # SOUECE3 1 - bond_coeff @bond:f-oh harmonic 129.79 1.444 # SOURCE3 1 - bond_coeff @bond:f-os harmonic 139.94 1.423 # SOURCE3 2 - bond_coeff @bond:f-p2 harmonic 522.31 1.536 # SOURCE3 7 0.2054 - bond_coeff @bond:f-p3 harmonic 454.68 1.578 # SOURCE2 8 0.0103 - bond_coeff @bond:f-p4 harmonic 437.32 1.590 # SOUECE3 1 - bond_coeff @bond:f-p5 harmonic 442.73 1.586 # SOURCE1_SOURCE5 18 0.0161 - bond_coeff @bond:f-s2 harmonic 363.47 1.643 # SOURCE2 1 - bond_coeff @bond:f-s harmonic 344.73 1.660 # SOUECE3 1 - bond_coeff @bond:f-s4 harmonic 428.80 1.591 # SOURCE2 4 0.0065 - bond_coeff @bond:f-s6 harmonic 400.85 1.612 # SOURCE2_SOURCE5 15 0.0133 - bond_coeff @bond:f-sh harmonic 356.72 1.649 # SOURCE3 1 - bond_coeff @bond:f-ss harmonic 373.87 1.634 # SOURCE3 3 0.0156 - bond_coeff @bond:hn-n1 harmonic 605.55 0.986 # SOURCE2 1 - bond_coeff @bond:hn-n2 harmonic 501.09 1.023 # SOURCE3_SOURCE5 732 0.0030 - bond_coeff @bond:hn-n3 harmonic 511.28 1.019 # SOURCE3_SOURCE5 5944 0.0012 - bond_coeff @bond:hn-n harmonic 527.31 1.013 # SOURCE3_SOURCE5 7593 0.0034 - bond_coeff @bond:hn-n4 harmonic 482.87 1.030 # SOURCE3_SOURCE5 756 0.0122 - bond_coeff @bond:hn-na harmonic 535.14 1.010 # SOURCE3_SOURCE5 1755 0.0019 - bond_coeff @bond:hn-nh harmonic 529.46 1.012 # SOURCE3_SOURCE5 7230 0.0022 - bond_coeff @bond:hn-no harmonic 501.09 1.023 # SOURCE3 1 - bond_coeff @bond:ho-o harmonic 540.28 0.981 # SOURCE3 1 - bond_coeff @bond:ho-oh harmonic 563.51 0.973 # SOURCE3_SOURCE5 21237 0.0034 - bond_coeff @bond:hp-p2 harmonic 266.54 1.336 # SOURCE3 87 0.1706 - bond_coeff @bond:hp-p3 harmonic 200.57 1.412 # SOURCE3_SOURCE5 123 0.0510 - bond_coeff @bond:hp-p4 harmonic 253.60 1.349 # SOURCE3 17 0.1577 - bond_coeff @bond:hp-p5 harmonic 196.39 1.418 # SOURCE3_SOURCE5 31 0.0077 - bond_coeff @bond:hs-s harmonic 288.27 1.353 # SOURCE3 1 - bond_coeff @bond:hs-s4 harmonic 265.33 1.375 # SOURCE3 5 0.0004 - bond_coeff @bond:hs-s6 harmonic 281.78 1.359 # SOURCE3 5 0.0015 - bond_coeff @bond:hs-sh harmonic 294.59 1.347 # SOURCE3_SOURCE5 477 0.0118 - bond_coeff @bond:i-i harmonic 50.27 2.917 # SOURCE1 1 - bond_coeff @bond:i-n1 harmonic 105.51 2.060 # SOUECE3 1 - bond_coeff @bond:i-n2 harmonic 59.35 2.304 # SOURCE3 6 0.1186 - bond_coeff @bond:i-n harmonic 96.05 2.098 # SOURCE3 5 0.0156 - bond_coeff @bond:i-n3 harmonic 77.95 2.185 # SOURCE3 3 0.0437 - bond_coeff @bond:i-n4 harmonic 83.69 2.155 # SOURCE3 3 0.0168 - bond_coeff @bond:i-na harmonic 89.07 2.129 # SOURCE3 8 0.1276 - bond_coeff @bond:i-nh harmonic 84.69 2.150 # SOURCE3 1 - bond_coeff @bond:i-no harmonic 70.03 2.231 # SOURCE3 1 - bond_coeff @bond:i-o harmonic 106.33 1.980 # SOUECE3 1 - bond_coeff @bond:i-oh harmonic 78.38 2.101 # SOURCE3 2 - bond_coeff @bond:i-os harmonic 73.23 2.129 # SOURCE3 3 0.0146 - bond_coeff @bond:i-p2 harmonic 66.30 2.643 # SOURCE3 6 0.0297 - bond_coeff @bond:i-p3 harmonic 77.18 2.566 # SOURCE3 3 0.0016 - bond_coeff @bond:i-p4 harmonic 120.75 2.352 # SOURCE3 4 0.2600 - bond_coeff @bond:i-p5 harmonic 72.70 2.596 # SOURCE3 3 0.0143 - bond_coeff @bond:i-s harmonic 115.77 2.430 # SOUECE3 1 - bond_coeff @bond:i-s4 harmonic 49.21 2.870 # SOUECE3 1 - bond_coeff @bond:i-s6 harmonic 49.21 2.870 # SOURCE3 1 - bond_coeff @bond:i-sh harmonic 88.56 2.560 # SOUECE3 1 - bond_coeff @bond:i-ss harmonic 86.63 2.571 # SOURCE3 3 0.0065 - bond_coeff @bond:n1-n1 harmonic 750.98 1.135 # SOURCE1_SOURCE5 78 0.0044 - bond_coeff @bond:n1-n2 harmonic 494.86 1.230 # SOURCE1_SOURCE5 36 0.0029 - bond_coeff @bond:n1-n3 harmonic 307.19 1.350 # SOUECE3 1 - bond_coeff @bond:n1-n4 harmonic 295.75 1.360 # SOUECE3 1 - bond_coeff @bond:n1-na harmonic 307.19 1.350 # SOUECE3 1 - bond_coeff @bond:n1-nc harmonic 525.73 1.216 # SOURCE1 38 - bond_coeff @bond:n1-nd harmonic 525.73 1.216 # SOURCE1 38 - bond_coeff @bond:n1-ne harmonic 452.52 1.252 # SOURCE2 1 - bond_coeff @bond:n1-nf harmonic 452.52 1.252 # SOURCE2 1 - bond_coeff @bond:n1-nh harmonic 319.16 1.340 # SOUECE3 1 - bond_coeff @bond:n1-no harmonic 254.81 1.400 # SOUECE3 1 - bond_coeff @bond:n1-o harmonic 298.40 1.277 # SOURCE3 5 0.0438 - bond_coeff @bond:n1-oh harmonic 272.24 1.300 # SOUECE3 1 - bond_coeff @bond:n1-os harmonic 261.73 1.310 # SOUECE3 1 - bond_coeff @bond:n1-p2 harmonic 268.95 1.678 # SOURCE3 2 0.0282 - bond_coeff @bond:n1-p3 harmonic 284.28 1.660 # SOUECE3 1 - bond_coeff @bond:n1-p4 harmonic 267.31 1.680 # SOURCE3 0 - bond_coeff @bond:n1-p5 harmonic 377.36 1.571 # SOURCE1 132 - bond_coeff @bond:n1-s2 harmonic 681.10 1.449 # SOURCE2 2 0.0010 - bond_coeff @bond:n1-s harmonic 339.70 1.659 # SOURCE3 6 0.0789 - bond_coeff @bond:n1-s4 harmonic 349.33 1.650 # SOUECE3 1 - bond_coeff @bond:n1-s6 harmonic 766.72 1.416 # SOURCE2 2 - bond_coeff @bond:n1-sh harmonic 396.29 1.610 # SOUECE3 1 - bond_coeff @bond:n1-ss harmonic 396.29 1.610 # SOUECE3 1 - bond_coeff @bond:n2-n2 harmonic 425.99 1.267 # SOURCE3_SOURCE5 40 0.0268 - bond_coeff @bond:n2-n3 harmonic 332.97 1.329 # SOURCE2 1 - bond_coeff @bond:n2-n4 harmonic 100.13 1.679 # SOURCE3 7 0.3138 - bond_coeff @bond:n2-na harmonic 287.40 1.368 # SOURCE4_SOURCE5 49 0.0087 - bond_coeff @bond:n2-nc harmonic 446.98 1.255 # SOURCE1 13 - bond_coeff @bond:n2-nd harmonic 446.98 1.255 # SOURCE1 13 - bond_coeff @bond:n2-ne harmonic 418.13 1.271 # SOURCE3_SOURCE5 57 0.0194 - bond_coeff @bond:n2-nf harmonic 418.13 1.271 # SOURCE3_SOURCE5 27 0.0074 - bond_coeff @bond:n2-nh harmonic 304.40 1.352 # SOURCE3_SOURCE5 210 0.0159 - bond_coeff @bond:n2-no harmonic 224.76 1.435 # SOURCE3_SOURCE5 15 0.0628 - bond_coeff @bond:n2-o harmonic 381.83 1.217 # SOURCE3_SOURCE5 112 0.0102 - bond_coeff @bond:n2-oh harmonic 192.13 1.391 # SOURCE1_SOURCE5 149 0.0171 - bond_coeff @bond:n2-os harmonic 184.98 1.401 # SOURCE3_SOURCE5 108 0.0101 - bond_coeff @bond:n2-p2 harmonic 338.04 1.605 # SOURCE3 35 0.0737 - bond_coeff @bond:n2-p3 harmonic 208.02 1.764 # SOURCE3 7 0.0374 - bond_coeff @bond:n2-p4 harmonic 234.05 1.724 # SOUECE3 1 - bond_coeff @bond:n2-p5 harmonic 344.61 1.599 # SOURCE1 7 - bond_coeff @bond:n2-pe harmonic 418.07 1.540 # SOURCE3 20 0.1392 - bond_coeff @bond:n2-pf harmonic 418.07 1.540 # SOURCE3 20 - bond_coeff @bond:n2-s2 harmonic 491.26 1.544 # SOURCE2_SOURCE5 11 0.0086 - bond_coeff @bond:n2-s4 harmonic 396.29 1.610 # SOUECE3 1 - bond_coeff @bond:n2-s harmonic 496.36 1.541 # SOURCE1 37 - bond_coeff @bond:n2-s6 harmonic 475.70 1.554 # SOURCE4_SOURCE5 16 0.0041 - bond_coeff @bond:n2-sh harmonic 267.45 1.738 # SOURCE3 5 0.0511 - bond_coeff @bond:n2-ss harmonic 342.87 1.656 # SOURCE1 36 - bond_coeff @bond:n3-n3 harmonic 219.29 1.442 # SOURCE1_SOURCE5 48 0.0063 - bond_coeff @bond:n3-n4 harmonic 228.50 1.430 # SOURCE1_SOURCE5 9 0.0040 - bond_coeff @bond:n3-na harmonic 236.90 1.420 # SOURCE1 68 - bond_coeff @bond:n3-nh harmonic 240.71 1.416 # SOURCE1_SOURCE5 66 0.0085 - bond_coeff @bond:n3-no harmonic 256.88 1.398 # SOURCE3_SOURCE5 19 0.0132 - bond_coeff @bond:n3-o harmonic 269.04 1.303 # SOURCE3 4 0.1217 - bond_coeff @bond:n3-oh harmonic 176.15 1.415 # SOURCE1_SOURCE5 17 0.0055 - bond_coeff @bond:n3-os harmonic 160.59 1.441 # SOURCE1_SOURCE5 84 0.0191 - bond_coeff @bond:n3-p2 harmonic 275.64 1.670 # SOUECE3 1 - bond_coeff @bond:n3-p3 harmonic 229.90 1.730 # SOURCE1 40 - bond_coeff @bond:n3-p4 harmonic 253.83 1.697 # SOURCE1 88 - bond_coeff @bond:n3-p5 harmonic 275.98 1.670 # SOURCE1_SOURCE5 680 0.0109 - bond_coeff @bond:n3-py harmonic 256.22 1.694 # SOURCE4_SOURCE5 16 0.0080 - bond_coeff @bond:n3-s harmonic 228.53 1.792 # SOURCE3 3 0.0178 - bond_coeff @bond:n3-s4 harmonic 254.85 1.754 # SOURCE3_SOURCE5 15 0.0416 - bond_coeff @bond:n3-s6 harmonic 326.04 1.672 # SOURCE1_SOURCE5 243 0.0144 - bond_coeff @bond:n3-sh harmonic 266.66 1.739 # SOURCE3 3 0.0154 - bond_coeff @bond:n3-ss harmonic 279.14 1.724 # SOURCE3_SOURCE5 25 0.0197 - bond_coeff @bond:n3-sy harmonic 303.10 1.696 # SOURCE4_SOURCE5 511 0.0083 - bond_coeff @bond:n4-n4 harmonic 188.86 1.484 # SOURCE3 4 0.0089 - bond_coeff @bond:n4-na harmonic 224.44 1.435 # SOURCE3 9 0.0390 - bond_coeff @bond:n4-nh harmonic 201.09 1.466 # SOURCE3 5 0.0108 - bond_coeff @bond:n4-no harmonic 191.50 1.480 # SOUECE3 1 - bond_coeff @bond:n4-o harmonic 215.08 1.361 # SOURCE3 3 0.0041 - bond_coeff @bond:n4-oh harmonic 186.01 1.400 # SOURCE3 3 0.0115 - bond_coeff @bond:n4-os harmonic 172.30 1.421 # SOURCE3 5 0.0249 - bond_coeff @bond:n4-p2 harmonic 126.91 1.942 # SOURCE3 10 0.0643 - bond_coeff @bond:n4-p3 harmonic 149.95 1.880 # SOURCE3 5 0.0146 - bond_coeff @bond:n4-p4 harmonic 128.26 1.938 # SOURCE3 1 - bond_coeff @bond:n4-p5 harmonic 172.23 1.830 # SOURCE3 5 0.0087 - bond_coeff @bond:n4-py harmonic 141.24 1.902 # SOURCE3 4 - bond_coeff @bond:n4-s harmonic 204.02 1.832 # SOURCE3 3 0.0004 - bond_coeff @bond:n4-s4 harmonic 139.73 1.972 # SOURCE3 3 0.0198 - bond_coeff @bond:n4-s6 harmonic 162.90 1.914 # SOURCE3 5 0.0432 - bond_coeff @bond:n4-sh harmonic 216.47 1.811 # SOURCE3 3 0.0027 - bond_coeff @bond:n4-ss harmonic 215.86 1.812 # SOURCE3 5 0.0064 - bond_coeff @bond:na-na harmonic 253.88 1.401 # SOURCE1 40 - bond_coeff @bond:na-nb harmonic 310.48 1.347 # SOURCE4_SOURCE5 26 0.0093 - bond_coeff @bond:na-nc harmonic 300.49 1.356 # SOURCE3_SOURCE5 899 0.0083 - bond_coeff @bond:na-nd harmonic 302.44 1.354 # SOURCE3_SOURCE5 362 0.0113 - bond_coeff @bond:na-nh harmonic 254.81 1.400 # SOURCE1_SOURCE5 20 0.0066 - bond_coeff @bond:na-no harmonic 224.76 1.435 # SOURCE3_SOURCE5 16 0.0192 - bond_coeff @bond:na-o harmonic 347.95 1.239 # SOURCE1_SOURCE5 93 0.0208 - bond_coeff @bond:na-oh harmonic 191.21 1.393 # SOURCE3_SOURCE5 18 0.0144 - bond_coeff @bond:na-os harmonic 158.65 1.444 # SOURCE3 45 0.0423 - bond_coeff @bond:na-p2 harmonic 217.35 1.749 # SOURCE3 11 0.0192 - bond_coeff @bond:na-p3 harmonic 209.23 1.762 # SOURCE3 8 0.0113 - bond_coeff @bond:na-p4 harmonic 386.12 1.564 # SOURCE3 5 0.2161 - bond_coeff @bond:na-p5 harmonic 240.43 1.715 # SOURCE3 11 0.0238 - bond_coeff @bond:na-pc harmonic 228.54 1.732 # SOURCE3 81 0.0207 - bond_coeff @bond:na-pd harmonic 228.54 1.732 # SOURCE3 81 - bond_coeff @bond:na-py harmonic 242.60 1.712 # SOURCE3 2 - bond_coeff @bond:na-s harmonic 247.08 1.765 # SOURCE3 8 0.0095 - bond_coeff @bond:na-s4 harmonic 227.88 1.793 # SOURCE3 10 0.0421 - bond_coeff @bond:na-s6 harmonic 279.89 1.723 # SOURCE3_SOURCE5 15 0.0153 - bond_coeff @bond:na-sh harmonic 281.31 1.721 # SOURCE3 9 0.0113 - bond_coeff @bond:na-ss harmonic 271.85 1.732 # SOURCE3_SOURCE5 50 0.0325 - bond_coeff @bond:na-sy harmonic 276.32 1.727 # SOURCE3 1 - bond_coeff @bond:nb-nb harmonic 327.23 1.333 # SOURCE1_SOURCE5 98 0.0106 - bond_coeff @bond:nb-pb harmonic 358.21 1.587 # SOURCE1 162 0.0091 - bond_coeff @bond:nc-nc harmonic 290.67 1.365 # SOURCE3_SOURCE5 271 0.0065 - bond_coeff @bond:nc-nd harmonic 374.73 1.299 # SOURCE3_SOURCE5 185 0.0074 - bond_coeff @bond:nc-os harmonic 185.12 1.401 # SOURCE1_SOURCE5 243 0.0096 - bond_coeff @bond:nc-ss harmonic 376.65 1.626 # SOURCE1_SOURCE5 114 0.0148 - bond_coeff @bond:nc-sy harmonic 473.81 1.555 # SOURCE3 2 - bond_coeff @bond:nd-nd harmonic 290.67 1.365 # SOURCE3_SOURCE5 271 0.0065 - bond_coeff @bond:nd-os harmonic 185.12 1.401 # SOURCE1_SOURCE5 243 0.0096 - bond_coeff @bond:nd-ss harmonic 376.65 1.626 # SOURCE1_SOURCE5 114 0.0148 - bond_coeff @bond:nd-sy harmonic 473.81 1.555 # SOURCE3 2 - bond_coeff @bond:ne-ne harmonic 235.02 1.422 # SOURCE3_SOURCE5 47 0.0776 - bond_coeff @bond:ne-nf harmonic 432.27 1.263 # SOURCE4_SOURCE5 78 0.0037 - bond_coeff @bond:ne-o harmonic 360.78 1.231 # SOURCE3_SOURCE5 55 0.0223 - bond_coeff @bond:ne-p2 harmonic 387.40 1.563 # SOURCE3 14 0.1325 - bond_coeff @bond:ne-pe harmonic 242.60 1.712 # SOURCE3 28 0.1076 - bond_coeff @bond:ne-px harmonic 250.02 1.702 # SOURCE3 11 0.0883 - bond_coeff @bond:ne-py harmonic 338.14 1.605 # SOURCE4_SOURCE5 94 0.0111 - bond_coeff @bond:ne-s harmonic 503.04 1.537 # SOURCE3 22 0.1708 - bond_coeff @bond:ne-sx harmonic 200.62 1.838 # SOURCE3 7 0.1060 - bond_coeff @bond:ne-sy harmonic 326.04 1.672 # SOURCE3_SOURCE5 49 0.0285 - bond_coeff @bond:nf-nf harmonic 235.02 1.422 # SOURCE3_SOURCE5 28 0.0146 - bond_coeff @bond:nf-o harmonic 360.78 1.231 # SOURCE3_SOURCE5 15 0.0138 - bond_coeff @bond:nf-p2 harmonic 387.40 1.563 # SOURCE3 14 - bond_coeff @bond:nf-pf harmonic 242.60 1.712 # SOURCE3 28 - bond_coeff @bond:nf-px harmonic 250.02 1.702 # SOURCE3 11 - bond_coeff @bond:nf-py harmonic 338.14 1.605 # SOURCE4_SOURCE5 84 0.0113 - bond_coeff @bond:nf-s harmonic 503.04 1.537 # SOURCE3 22 - bond_coeff @bond:nf-sx harmonic 200.62 1.838 # SOURCE3 7 - bond_coeff @bond:nf-sy harmonic 326.04 1.672 # SOURCE3_SOURCE5 42 0.0197 - bond_coeff @bond:nh-nh harmonic 252.77 1.402 # SOURCE1_SOURCE5 8 0.0109 - bond_coeff @bond:nh-no harmonic 267.93 1.386 # SOURCE4_SOURCE5 22 0.0046 - bond_coeff @bond:nh-o harmonic 316.06 1.263 # SOURCE3_SOURCE5 18 0.0143 - bond_coeff @bond:nh-oh harmonic 175.33 1.416 # SOURCE4_SOURCE5 63 0.0072 - bond_coeff @bond:nh-os harmonic 175.90 1.415 # SOURCE4_SOURCE5 26 0.0063 - bond_coeff @bond:nh-p2 harmonic 268.13 1.679 # SOURCE3 17 0.0872 - bond_coeff @bond:nh-p3 harmonic 229.90 1.730 # SOURCE3 3 0.0016 - bond_coeff @bond:nh-p4 harmonic 247.02 1.706 # SOURCE3 3 0.0008 - bond_coeff @bond:nh-p5 harmonic 274.79 1.671 # SOURCE3 3 0.0007 - bond_coeff @bond:nh-s harmonic 233.85 1.784 # SOURCE3 3 0.0076 - bond_coeff @bond:nh-s4 harmonic 258.92 1.749 # SOURCE3 3 0.0203 - bond_coeff @bond:nh-s6 harmonic 301.91 1.698 # SOURCE4_SOURCE5 93 0.0076 - bond_coeff @bond:nh-sh harmonic 292.49 1.708 # SOURCE3 1 - bond_coeff @bond:nh-ss harmonic 291.53 1.709 # SOURCE1_SOURCE5 58 0.0020 - bond_coeff @bond:nh-sy harmonic 287.18 1.714 # SOURCE4_SOURCE5 239 0.0099 - bond_coeff @bond:n-n1 harmonic 319.16 1.340 # SOUECE3 1 - bond_coeff @bond:n-n2 harmonic 295.31 1.360 # SOURCE3_SOURCE5 272 0.0114 - bond_coeff @bond:n-n3 harmonic 250.92 1.404 # SOURCE3_SOURCE5 87 0.0076 - bond_coeff @bond:n-n4 harmonic 226.87 1.432 # SOURCE3 5 0.0098 - bond_coeff @bond:n-n harmonic 250.83 1.404 # SOURCE3_SOURCE5 47 0.0125 - bond_coeff @bond:n-na harmonic 248.27 1.407 # SOURCE3_SOURCE5 56 0.0060 - bond_coeff @bond:n-nc harmonic 295.87 1.360 # CORR_SOURCE5 121 0.0130 - bond_coeff @bond:n-nd harmonic 295.87 1.360 # CORR_SOURCE5 121 0.0130 - bond_coeff @bond:n-nh harmonic 253.32 1.402 # SOURCE4_SOURCE5 51 0.0075 - bond_coeff @bond:n-no harmonic 208.29 1.456 # SOURCE3 4 0.0327 - bond_coeff @bond:n-o harmonic 342.80 1.243 # SOURCE3_SOURCE5 16 0.0255 - bond_coeff @bond:n-oh harmonic 181.83 1.406 # SOURCE3_SOURCE5 119 0.0062 - bond_coeff @bond:no-no harmonic 65.41 1.824 # SOURCE3 1 - bond_coeff @bond:no-o harmonic 367.95 1.226 # SOURCE1_SOURCE5 4403 0.0099 - bond_coeff @bond:no-oh harmonic 181.96 1.406 # SOURCE2 1 - bond_coeff @bond:no-os harmonic 172.24 1.421 # SOURCE4_SOURCE5 138 0.0070 - bond_coeff @bond:no-p2 harmonic 224.52 1.738 # SOURCE3 10 0.2231 - bond_coeff @bond:no-p3 harmonic 165.61 1.844 # SOURCE3 3 0.0005 - bond_coeff @bond:no-p4 harmonic 154.11 1.870 # SOURCE3 3 0.0006 - bond_coeff @bond:no-p5 harmonic 170.31 1.834 # SOURCE3 4 0.0020 - bond_coeff @bond:no-s harmonic 264.31 1.742 # SOURCE3 2 - bond_coeff @bond:n-os harmonic 180.04 1.409 # SOURCE4_SOURCE5 73 0.0121 - bond_coeff @bond:no-s4 harmonic 131.30 1.996 # SOURCE3 3 0.0313 - bond_coeff @bond:no-s6 harmonic 138.28 1.976 # SOURCE3 3 0.0520 - bond_coeff @bond:no-sh harmonic 220.82 1.804 # SOURCE3 1 - bond_coeff @bond:no-ss harmonic 206.32 1.828 # SOURCE3 3 0.0244 - bond_coeff @bond:n-p2 harmonic 227.87 1.733 # SOURCE3 8 0.0217 - bond_coeff @bond:n-p3 harmonic 204.42 1.770 # SOURCE3 9 0.0118 - bond_coeff @bond:n-p4 harmonic 227.19 1.734 # SOURCE3 1 - bond_coeff @bond:n-p5 harmonic 238.92 1.717 # SOURCE4_SOURCE5 25 0.0133 - bond_coeff @bond:n-pc harmonic 223.19 1.740 # SOURCE3 3 0.0010 - bond_coeff @bond:n-pd harmonic 223.19 1.740 # SOURCE3 3 - bond_coeff @bond:n-s harmonic 245.64 1.767 # SOURCE3 3 0.0011 - bond_coeff @bond:n-s4 harmonic 244.86 1.768 # SOURCE3_SOURCE5 9 0.0163 - bond_coeff @bond:n-s6 harmonic 283.34 1.719 # SOURCE4_SOURCE5 45 0.0154 - bond_coeff @bond:n-sh harmonic 275.50 1.728 # SOURCE3 4 0.0128 - bond_coeff @bond:n-ss harmonic 277.23 1.726 # SOURCE3_SOURCE5 22 0.0103 - bond_coeff @bond:n-sy harmonic 285.29 1.716 # SOURCE4_SOURCE5 126 0.0086 - bond_coeff @bond:oh-oh harmonic 123.13 1.469 # SOURCE3 1 - bond_coeff @bond:oh-os harmonic 129.12 1.456 # SOURCE4_SOURCE5 49 0.0046 - bond_coeff @bond:oh-p2 harmonic 329.87 1.630 # SOURCE3 8 0.0916 - bond_coeff @bond:oh-p3 harmonic 285.03 1.677 # SOURCE3 3 0.0148 - bond_coeff @bond:oh-p4 harmonic 318.66 1.641 # SOURCE3 4 0.0092 - bond_coeff @bond:oh-p5 harmonic 346.03 1.615 # SOURCE3_SOURCE5 1121 0.0129 - bond_coeff @bond:oh-py harmonic 344.61 1.616 # SOURCE3_SOURCE5 112 0.0110 - bond_coeff @bond:oh-s harmonic 219.79 1.812 # SOURCE3 2 - bond_coeff @bond:oh-s4 harmonic 309.00 1.696 # SOURCE4_SOURCE5 29 0.0100 - bond_coeff @bond:oh-s6 harmonic 373.26 1.635 # SOURCE3_SOURCE5 193 0.0162 - bond_coeff @bond:oh-sh harmonic 312.59 1.692 # SOURCE3 2 0.0003 - bond_coeff @bond:oh-ss harmonic 316.41 1.688 # SOURCE3_SOURCE5 12 0.0167 - bond_coeff @bond:oh-sy harmonic 356.03 1.650 # SOURCE4_SOURCE5 123 0.0037 - bond_coeff @bond:o-o harmonic 141.39 1.430 # SOURCE3 2 0.0500 - bond_coeff @bond:o-oh harmonic 104.37 1.517 # SOURCE3 2 - bond_coeff @bond:o-os harmonic 109.10 1.504 # SOURCE3 3 0.0117 - bond_coeff @bond:o-p2 harmonic 492.04 1.508 # SOURCE3 17 0.0306 - bond_coeff @bond:o-p3 harmonic 480.47 1.515 # SOURCE3 35 0.0297 - bond_coeff @bond:o-p4 harmonic 498.98 1.504 # SOURCE3_SOURCE5 60 0.0565 - bond_coeff @bond:o-p5 harmonic 529.55 1.487 # SOURCE1_SOURCE5 1318 0.0133 - bond_coeff @bond:o-pe harmonic 470.81 1.521 # SOURCE3 20 0.0171 - bond_coeff @bond:o-pf harmonic 470.81 1.521 # SOURCE3 20 - bond_coeff @bond:o-px harmonic 499.66 1.504 # SOURCE3_SOURCE5 45 0.0136 - bond_coeff @bond:o-py harmonic 527.91 1.488 # SOURCE3_SOURCE5 119 0.0072 - bond_coeff @bond:o-s harmonic 226.13 1.802 # SOURCE3 2 - bond_coeff @bond:o-s2 harmonic 417.99 1.599 # SOURCE3 3 0.0707 - bond_coeff @bond:o-s4 harmonic 572.26 1.504 # SOURCE1_SOURCE5 137 0.0127 - bond_coeff @bond:o-s6 harmonic 683.03 1.453 # SOURCE1_SOURCE5 2456 0.0105 - bond_coeff @bond:o-sh harmonic 410.02 1.605 # SOURCE3 2 - bond_coeff @bond:os-os harmonic 124.74 1.465 # SOURCE1_SOURCE5 69 0.0090 - bond_coeff @bond:os-p2 harmonic 396.10 1.573 # SOURCE1 16 - bond_coeff @bond:os-p3 harmonic 287.31 1.674 # SOURCE3_SOURCE5 22 0.0105 - bond_coeff @bond:os-p4 harmonic 323.70 1.636 # SOURCE3 4 0.0057 - bond_coeff @bond:os-p5 harmonic 346.25 1.615 # SOURCE1_SOURCE5 1200 0.0218 - bond_coeff @bond:os-py harmonic 342.10 1.619 # SOURCE3_SOURCE5 68 0.0106 - bond_coeff @bond:os-s harmonic 227.43 1.800 # SOURCE3 3 0.0052 - bond_coeff @bond:o-ss harmonic 567.21 1.507 # SOURCE3_SOURCE5 22 0.0235 - bond_coeff @bond:os-s4 harmonic 312.40 1.692 # SOURCE3_SOURCE5 25 0.0189 - bond_coeff @bond:os-s6 harmonic 387.79 1.623 # SOURCE1_SOURCE5 242 0.0147 - bond_coeff @bond:os-sh harmonic 333.31 1.671 # SOURCE3 3 0.0106 - bond_coeff @bond:os-ss harmonic 301.43 1.704 # SOURCE3 9 0.0277 - bond_coeff @bond:os-sy harmonic 306.02 1.699 # SOURCE3 1 - bond_coeff @bond:o-sx harmonic 555.55 1.513 # SOURCE3_SOURCE5 136 0.0072 - bond_coeff @bond:o-sy harmonic 653.16 1.466 # SOURCE3_SOURCE5 2007 0.0061 - bond_coeff @bond:p2-p2 harmonic 307.63 1.786 # SOURCE3 25 0.3488 - bond_coeff @bond:p2-p3 harmonic 118.00 2.152 # SOURCE3 9 0.1777 - bond_coeff @bond:p2-p4 harmonic 110.68 2.179 # SOUECE3 1 - bond_coeff @bond:p2-p5 harmonic 110.42 2.180 # SOUECE3 1 - bond_coeff @bond:p2-pe harmonic 244.92 1.867 # SOURCE3 16 0.3571 - bond_coeff @bond:p2-pf harmonic 244.92 1.867 # SOURCE3 16 - bond_coeff @bond:p2-s harmonic 375.05 1.772 # SOURCE3 26 0.3014 - bond_coeff @bond:p2-s4 harmonic 126.27 2.190 # SOUECE3 1 - bond_coeff @bond:p2-s6 harmonic 129.28 2.180 # SOUECE3 1 - bond_coeff @bond:p2-sh harmonic 217.02 1.971 # SOURCE3 10 0.2829 - bond_coeff @bond:p2-ss harmonic 219.87 1.966 # SOURCE3 10 0.2739 - bond_coeff @bond:p3-p3 harmonic 101.97 2.214 # SOURCE1 41 - bond_coeff @bond:p3-p4 harmonic 101.50 2.216 # SOURCE3 3 0.0011 - bond_coeff @bond:p3-p5 harmonic 102.21 2.213 # SOURCE3 9 0.0265 - bond_coeff @bond:p3-s harmonic 168.70 2.070 # SOUECE3 1 - bond_coeff @bond:p3-s4 harmonic 161.75 2.087 # SOURCE3 8 0.2235 - bond_coeff @bond:p3-s6 harmonic 165.79 2.077 # SOURCE3 11 0.1420 - bond_coeff @bond:p3-sh harmonic 144.95 2.132 # SOURCE3 3 0.0078 - bond_coeff @bond:p3-ss harmonic 148.86 2.121 # SOURCE3 3 0.0059 - bond_coeff @bond:p4-p4 harmonic 157.68 2.034 # SOURCE1 1 - bond_coeff @bond:p4-p5 harmonic 96.70 2.237 # SOUECE3 1 - bond_coeff @bond:p4-s harmonic 140.16 2.146 # SOURCE3 5 0.0601 - bond_coeff @bond:p4-s4 harmonic 109.64 2.251 # SOUECE3 1 - bond_coeff @bond:p4-s6 harmonic 105.24 2.269 # SOUECE3 1 - bond_coeff @bond:p4-sh harmonic 151.04 2.115 # SOURCE3 4 0.0008 - bond_coeff @bond:p4-ss harmonic 155.14 2.104 # SOURCE3 4 0.0044 - bond_coeff @bond:p5-p5 harmonic 149.95 2.054 # SOURCE1 1 - bond_coeff @bond:p5-s harmonic 239.16 1.934 # SOURCE1_SOURCE5 173 0.0138 - bond_coeff @bond:p5-s4 harmonic 181.84 2.040 # SOUECE3 1 - bond_coeff @bond:p5-s6 harmonic 181.84 2.040 # SOUECE3 1 - bond_coeff @bond:p5-sh harmonic 163.76 2.082 # SOURCE3 3 0.0035 - bond_coeff @bond:p5-ss harmonic 150.09 2.118 # SOURCE4_SOURCE5 70 0.0117 - bond_coeff @bond:pe-pe harmonic 136.46 2.092 # SOURCE3 7 0.1369 - bond_coeff @bond:pe-pf harmonic 149.57 2.055 # SOURCE3 1 - bond_coeff @bond:pe-px harmonic 169.76 2.005 # SOURCE3 12 0.2609 - bond_coeff @bond:pe-py harmonic 161.32 2.025 # SOURCE3 12 0.2617 - bond_coeff @bond:pe-s harmonic 390.65 1.758 # SOURCE3 31 0.3197 - bond_coeff @bond:pe-sx harmonic 133.00 2.168 # SOURCE3 9 0.1743 - bond_coeff @bond:pe-sy harmonic 119.67 2.213 # SOURCE3 6 0.0127 - bond_coeff @bond:pf-pf harmonic 136.46 2.092 # SOURCE3 7 - bond_coeff @bond:pf-px harmonic 169.76 2.005 # SOURCE3 12 - bond_coeff @bond:pf-py harmonic 161.32 2.025 # SOURCE3 12 - bond_coeff @bond:pf-s harmonic 390.65 1.758 # SOURCE3 31 - bond_coeff @bond:pf-sx harmonic 133.00 2.168 # SOURCE3 9 - bond_coeff @bond:pf-sy harmonic 119.67 2.213 # SOURCE3 6 - bond_coeff @bond:px-py harmonic 105.60 2.199 # SOURCE3 5 0.0238 - bond_coeff @bond:px-sx harmonic 111.92 2.242 # SOURCE3 3 0.0119 - bond_coeff @bond:px-sy harmonic 110.14 2.249 # SOURCE3 3 0.0272 - bond_coeff @bond:py-py harmonic 108.87 2.186 # SOURCE3 8 0.0132 - bond_coeff @bond:py-sx harmonic 107.66 2.259 # SOURCE3 7 0.0603 - bond_coeff @bond:py-sy harmonic 128.67 2.182 # SOURCE3 5 0.0047 - bond_coeff @bond:s4-s4 harmonic 243.62 2.080 # SOUECE3 1 - bond_coeff @bond:s4-s6 harmonic 243.62 2.080 # SOUECE3 1 - bond_coeff @bond:s4-sh harmonic 196.89 2.168 # SOURCE3 3 0.0227 - bond_coeff @bond:s4-ss harmonic 197.83 2.166 # SOURCE3 5 0.0247 - bond_coeff @bond:s6-s6 harmonic 243.62 2.080 # SOUECE3 1 - bond_coeff @bond:s6-sh harmonic 227.44 2.108 # SOURCE3 3 0.0144 - bond_coeff @bond:s6-ss harmonic 221.98 2.118 # SOURCE3 5 0.0209 - bond_coeff @bond:sh-sh harmonic 257.31 2.058 # SOURCE2 1 - bond_coeff @bond:sh-ss harmonic 251.60 2.067 # SOURCE3 3 0.0029 - bond_coeff @bond:s-s harmonic 276.08 2.030 # SOURCE3 1 - bond_coeff @bond:s-s2 harmonic 391.11 1.897 # SOURCE1 5 - bond_coeff @bond:s-s4 harmonic 246.05 2.076 # SOURCE3 4 0.0345 - bond_coeff @bond:s-s6 harmonic 270.56 2.038 # SOURCE3 3 0.0311 - bond_coeff @bond:s-sh harmonic 226.34 2.110 # SOURCE3 2 - bond_coeff @bond:s-ss harmonic 238.28 2.089 # SOURCE3 1 - bond_coeff @bond:ss-ss harmonic 248.01 2.073 # SOURCE1_SOURCE5 457 0.0074 - bond_coeff @bond:sx-sx harmonic 119.03 2.391 # SOURCE3 3 0.0185 - bond_coeff @bond:sx-sy harmonic 160.84 2.255 # SOURCE3 5 0.0737 - bond_coeff @bond:sy-sy harmonic 162.69 2.250 # SOURCE3 3 0.0289 - bond_coeff @bond:br-cd harmonic 172.53 1.885 # SOURCE4_SOURCE5 89 0.0082 - bond_coeff @bond:c1-cf harmonic 518.69 1.315 # SOURCE4 6 - bond_coeff @bond:cd-f harmonic 364.99 1.341 # SOURCE4_SOURCE5 46 0.0041 - bond_coeff @bond:cd-n4 harmonic 236.72 1.493 # SOURCE4 7 - bond_coeff @bond:cd-nf harmonic 356.61 1.379 # SOURCE4_SOURCE5 52 0.0115 - bond_coeff @bond:cd-no harmonic 296.62 1.429 # SOURCE4_SOURCE5 253 0.0081 - bond_coeff @bond:cd-sh harmonic 223.28 1.769 # SOURCE4_SOURCE5 14 0.0031 - bond_coeff @bond:cd-sx harmonic 198.26 1.811 # SOURCE4_SOURCE5 28 0.0024 - bond_coeff @bond:cc-cy harmonic 259.34 1.505 # SOURCE4_SOURCE5 11 0.0006 - bond_coeff @bond:cf-cl harmonic 174.72 1.764 # SOURCE4_SOURCE5 66 0.0129 - bond_coeff @bond:cf-cx harmonic 261.83 1.502 # SOURCE4_SOURCE5 26 0.0077 - bond_coeff @bond:cf-cy harmonic 250.06 1.516 # SOURCE4_SOURCE5 36 0.0052 - bond_coeff @bond:cf-na harmonic 305.30 1.421 # SOURCE4_SOURCE5 6 0.0049 - bond_coeff @bond:cf-ss harmonic 215.60 1.781 # SOURCE4_SOURCE5 46 0.0106 - bond_coeff @bond:cq-na harmonic 349.52 1.384 # SOURCE4 7 - bond_coeff @bond:cq-nb harmonic 414.72 1.339 # SOURCE4_SOURCE5 120 0.0071 - bond_coeff @bond:cl-py harmonic 152.76 2.045 # SOURCE5 45 0.0072 - bond_coeff @bond:f-py harmonic 456.16 1.577 # SOURCE5 25 0.0035 - bond_coeff @bond:py-s harmonic 215.89 1.973 # SOURCE5 17 0.0159 - bond_coeff @bond:cy-nh harmonic 251.08 1.476 # SOURCE5 16 0.0050 - bond_coeff @bond:cy-hx harmonic 386.49 1.091 # SOURCE5 13 0.0007 - bond_coeff @bond:br-ce harmonic 163.42 1.905 # SOURCE5 12 0.0099 - bond_coeff @bond:cc-i harmonic 110.60 2.120 # SOURCE5 11 0.0086 - bond_coeff @bond:cy-n4 harmonic 214.44 1.522 # SOURCE5 11 0.0076 - bond_coeff @bond:cy-p3 harmonic 146.83 1.908 # SOURCE5 10 0.0056 - bond_coeff @bond:cy-na harmonic 279.03 1.446 # SOURCE5 8 0.0049 - bond_coeff @bond:cx-n4 harmonic 234.29 1.496 # SOURCE5 9 0.0009 - bond_coeff @bond:ne-s4 harmonic 338.65 1.660 # SOURCE5 6 0.0027 - bond_coeff @bond:cv-ss harmonic 228.75 1.761 # SOURCE5 8 0.0086 - bond_coeff @bond:cy-no harmonic 216.62 1.519 # SOURCE5 7 0.0035 - bond_coeff @bond:ce-cv harmonic 436.82 1.360 # SOURCE5 6 0.0111 - bond_coeff @bond:cd-i harmonic 111.95 2.115 # SOURCE5 7 0.0138 - bond_coeff @bond:cy-s4 harmonic 149.47 1.913 # SOURCE5 5 0.0068 - bond_coeff @bond:n2-sy harmonic 491.42 1.544 # SOURCE5 7 0.0042 - bond_coeff @bond:cc-s6 harmonic 196.41 1.814 # SOURCE5 6 0.0108 - bond_coeff @bond:i-s2 harmonic 48.08 2.883 # SOURCE5 5 0.0165 - bond_coeff @bond:br-cy harmonic 144.56 1.951 # SOURCE5 5 0.0056 - bond_coeff @bond:br-cf harmonic 163.42 1.905 # SOURCE5 12 0.0099 - bond_coeff @bond:nf-s4 harmonic 338.65 1.660 # SOURCE5 6 0.0027 - bond_coeff @bond:cf-cv harmonic 436.82 1.360 # SOURCE5 6 0.0111 - bond_coeff @bond:cd-s6 harmonic 196.41 1.814 # SOURCE5 6 0.0108 - bond_coeff @bond:ss-sy harmonic 177.36 2.212 # SOURCE5 4 0.0105 - bond_coeff @bond:h5-ce harmonic 390.52 1.089 # SOURCE5 4 0.0006 - bond_coeff @bond:h5-cf harmonic 390.52 1.089 # SOURCE5 4 0.0006 - bond_coeff @bond:ce-s4 harmonic 226.75 1.764 # SOURCE5 4 0.0087 - bond_coeff @bond:cf-s4 harmonic 226.69 1.764 # SOURCE5 4 0.0087 - bond_coeff @bond:cy-py harmonic 136.02 1.937 # SOURCE5 4 0.0000 - bond_coeff @bond:cd-o harmonic 649.55 1.219 # SOURCE5 4 0.0015 - bond_coeff @bond:ne-s6 harmonic 412.23 1.598 # SOURCE5 3 0.0054 - bond_coeff @bond:nf-s6 harmonic 412.23 1.598 # SOURCE5 3 0.0054 - bond_coeff @bond:ce-no harmonic 262.66 1.463 # SOURCE5 3 0.0129 - bond_coeff @bond:cf-no harmonic 262.66 1.463 # SOURCE5 3 0.0129 - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:ow-hw @atom:ow @atom:hw - @bond:hw-hw @atom:hw @atom:hw - @bond:br-br @atom:br @atom:br - @bond:br-c1 @atom:br @atom:c1 - @bond:br-c2 @atom:br @atom:c2 - @bond:br-c @atom:br @atom:c - @bond:br-c3 @atom:br @atom:c3 - @bond:br-ca @atom:br @atom:ca - @bond:br-cc @atom:br @atom:cc - @bond:br-cx @atom:br @atom:cx - @bond:br-n1 @atom:br @atom:n1 - @bond:br-n2 @atom:br @atom:n2 - @bond:br-n @atom:br @atom:n - @bond:br-n3 @atom:br @atom:n3 - @bond:br-n4 @atom:br @atom:n4 - @bond:br-na @atom:br @atom:na - @bond:br-nh @atom:br @atom:nh - @bond:br-no @atom:br @atom:no - @bond:br-o @atom:br @atom:o - @bond:br-oh @atom:br @atom:oh - @bond:br-os @atom:br @atom:os - @bond:br-p2 @atom:br @atom:p2 - @bond:br-p3 @atom:br @atom:p3 - @bond:br-p4 @atom:br @atom:p4 - @bond:br-p5 @atom:br @atom:p5 - @bond:br-s @atom:br @atom:s - @bond:br-s4 @atom:br @atom:s4 - @bond:br-s6 @atom:br @atom:s6 - @bond:br-sh @atom:br @atom:sh - @bond:br-ss @atom:br @atom:ss - @bond:c1-c1 @atom:c1 @atom:c1 - @bond:c1-c2 @atom:c1 @atom:c2 - @bond:c1-c3 @atom:c1 @atom:c3 - @bond:c1-ca @atom:c1 @atom:ca - @bond:c1-ce @atom:c1 @atom:ce - @bond:c1-cg @atom:c1 @atom:cg - @bond:c1-ch @atom:c1 @atom:ch - @bond:c1-cl @atom:c1 @atom:cl - @bond:c1-cx @atom:c1 @atom:cx - @bond:c1-f @atom:c1 @atom:f - @bond:c1-ha @atom:c1 @atom:ha - @bond:c1-hc @atom:c1 @atom:hc - @bond:c1-i @atom:c1 @atom:i - @bond:c1-n1 @atom:c1 @atom:n1 - @bond:c1-n2 @atom:c1 @atom:n2 - @bond:c1-n3 @atom:c1 @atom:n3 - @bond:c1-n4 @atom:c1 @atom:n4 - @bond:c1-n @atom:c1 @atom:n - @bond:c1-na @atom:c1 @atom:na - @bond:c1-ne @atom:c1 @atom:ne - @bond:c1-nf @atom:c1 @atom:nf - @bond:c1-nh @atom:c1 @atom:nh - @bond:c1-no @atom:c1 @atom:no - @bond:c1-o @atom:c1 @atom:o - @bond:c1-oh @atom:c1 @atom:oh - @bond:c1-os @atom:c1 @atom:os - @bond:c1-p2 @atom:c1 @atom:p2 - @bond:c1-p3 @atom:c1 @atom:p3 - @bond:c1-p4 @atom:c1 @atom:p4 - @bond:c1-p5 @atom:c1 @atom:p5 - @bond:c1-s2 @atom:c1 @atom:s2 - @bond:c1-s @atom:c1 @atom:s - @bond:c1-s4 @atom:c1 @atom:s4 - @bond:c1-s6 @atom:c1 @atom:s6 - @bond:c1-sh @atom:c1 @atom:sh - @bond:c1-ss @atom:c1 @atom:ss - @bond:c2-c2 @atom:c2 @atom:c2 - @bond:c2-c3 @atom:c2 @atom:c3 - @bond:c2-ca @atom:c2 @atom:ca - @bond:c2-cc @atom:c2 @atom:cc - @bond:c2-cd @atom:c2 @atom:cd - @bond:c2-ce @atom:c2 @atom:ce - @bond:c2-cf @atom:c2 @atom:cf - @bond:c2-cl @atom:c2 @atom:cl - @bond:c2-cu @atom:c2 @atom:cu - @bond:c2-cx @atom:c2 @atom:cx - @bond:c2-cy @atom:c2 @atom:cy - @bond:c2-f @atom:c2 @atom:f - @bond:c2-h4 @atom:c2 @atom:h4 - @bond:c2-h5 @atom:c2 @atom:h5 - @bond:c2-ha @atom:c2 @atom:ha - @bond:c2-hc @atom:c2 @atom:hc - @bond:c2-hx @atom:c2 @atom:hx - @bond:c2-i @atom:c2 @atom:i - @bond:c2-n1 @atom:c2 @atom:n1 - @bond:c2-n2 @atom:c2 @atom:n2 - @bond:c2-n3 @atom:c2 @atom:n3 - @bond:c2-n @atom:c2 @atom:n - @bond:c2-n4 @atom:c2 @atom:n4 - @bond:c2-na @atom:c2 @atom:na - @bond:c2-nc @atom:c2 @atom:nc - @bond:c2-nd @atom:c2 @atom:nd - @bond:c2-ne @atom:c2 @atom:ne - @bond:c2-nf @atom:c2 @atom:nf - @bond:c2-nh @atom:c2 @atom:nh - @bond:c2-no @atom:c2 @atom:no - @bond:c2-o @atom:c2 @atom:o - @bond:c2-oh @atom:c2 @atom:oh - @bond:c2-os @atom:c2 @atom:os - @bond:c2-p2 @atom:c2 @atom:p2 - @bond:c2-p3 @atom:c2 @atom:p3 - @bond:c2-p4 @atom:c2 @atom:p4 - @bond:c2-p5 @atom:c2 @atom:p5 - @bond:c2-pe @atom:c2 @atom:pe - @bond:c2-pf @atom:c2 @atom:pf - @bond:c2-s2 @atom:c2 @atom:s2 - @bond:c2-s @atom:c2 @atom:s - @bond:c2-s4 @atom:c2 @atom:s4 - @bond:c2-s6 @atom:c2 @atom:s6 - @bond:c2-sh @atom:c2 @atom:sh - @bond:c2-ss @atom:c2 @atom:ss - @bond:c3-c3 @atom:c3 @atom:c3 - @bond:c3-ca @atom:c3 @atom:ca - @bond:c3-cc @atom:c3 @atom:cc - @bond:c3-cd @atom:c3 @atom:cd - @bond:c3-ce @atom:c3 @atom:ce - @bond:c3-cf @atom:c3 @atom:cf - @bond:c3-cl @atom:c3 @atom:cl - @bond:c3-cu @atom:c3 @atom:cu - @bond:c3-cv @atom:c3 @atom:cv - @bond:c3-cx @atom:c3 @atom:cx - @bond:c3-cy @atom:c3 @atom:cy - @bond:c3-f @atom:c3 @atom:f - @bond:c3-h1 @atom:c3 @atom:h1 - @bond:c3-h2 @atom:c3 @atom:h2 - @bond:c3-h3 @atom:c3 @atom:h3 - @bond:c3-hc @atom:c3 @atom:hc - @bond:c3-hx @atom:c3 @atom:hx - @bond:c3-i @atom:c3 @atom:i - @bond:c3-n1 @atom:c3 @atom:n1 - @bond:c3-n2 @atom:c3 @atom:n2 - @bond:c3-n @atom:c3 @atom:n - @bond:c3-n3 @atom:c3 @atom:n3 - @bond:c3-n4 @atom:c3 @atom:n4 - @bond:c3-na @atom:c3 @atom:na - @bond:c3-nc @atom:c3 @atom:nc - @bond:c3-nd @atom:c3 @atom:nd - @bond:c3-nh @atom:c3 @atom:nh - @bond:c3-no @atom:c3 @atom:no - @bond:c3-o @atom:c3 @atom:o - @bond:c3-oh @atom:c3 @atom:oh - @bond:c3-os @atom:c3 @atom:os - @bond:c3-p2 @atom:c3 @atom:p2 - @bond:c3-p3 @atom:c3 @atom:p3 - @bond:c3-p4 @atom:c3 @atom:p4 - @bond:c3-p5 @atom:c3 @atom:p5 - @bond:c3-px @atom:c3 @atom:px - @bond:c3-py @atom:c3 @atom:py - @bond:c3-s @atom:c3 @atom:s - @bond:c3-s4 @atom:c3 @atom:s4 - @bond:c3-s6 @atom:c3 @atom:s6 - @bond:c3-sh @atom:c3 @atom:sh - @bond:c3-ss @atom:c3 @atom:ss - @bond:c3-sx @atom:c3 @atom:sx - @bond:c3-sy @atom:c3 @atom:sy - @bond:ca-ca @atom:ca @atom:ca - @bond:ca-cc @atom:ca @atom:cc - @bond:ca-cd @atom:ca @atom:cd - @bond:ca-ce @atom:ca @atom:ce - @bond:ca-cf @atom:ca @atom:cf - @bond:ca-cg @atom:ca @atom:cg - @bond:ca-ch @atom:ca @atom:ch - @bond:ca-cl @atom:ca @atom:cl - @bond:ca-cp @atom:ca @atom:cp - @bond:ca-cq @atom:ca @atom:cq - @bond:ca-cx @atom:ca @atom:cx - @bond:ca-cy @atom:ca @atom:cy - @bond:ca-f @atom:ca @atom:f - @bond:ca-h4 @atom:ca @atom:h4 - @bond:ca-h5 @atom:ca @atom:h5 - @bond:ca-ha @atom:ca @atom:ha - @bond:ca-i @atom:ca @atom:i - @bond:ca-n1 @atom:ca @atom:n1 - @bond:ca-n2 @atom:ca @atom:n2 - @bond:ca-n @atom:ca @atom:n - @bond:ca-n4 @atom:ca @atom:n4 - @bond:ca-na @atom:ca @atom:na - @bond:ca-nb @atom:ca @atom:nb - @bond:ca-nc @atom:ca @atom:nc - @bond:ca-nd @atom:ca @atom:nd - @bond:ca-ne @atom:ca @atom:ne - @bond:ca-nf @atom:ca @atom:nf - @bond:ca-nh @atom:ca @atom:nh - @bond:ca-no @atom:ca @atom:no - @bond:ca-o @atom:ca @atom:o - @bond:ca-oh @atom:ca @atom:oh - @bond:ca-os @atom:ca @atom:os - @bond:ca-p2 @atom:ca @atom:p2 - @bond:ca-p3 @atom:ca @atom:p3 - @bond:ca-p4 @atom:ca @atom:p4 - @bond:ca-p5 @atom:ca @atom:p5 - @bond:ca-pe @atom:ca @atom:pe - @bond:ca-pf @atom:ca @atom:pf - @bond:ca-px @atom:ca @atom:px - @bond:ca-py @atom:ca @atom:py - @bond:ca-s @atom:ca @atom:s - @bond:ca-s4 @atom:ca @atom:s4 - @bond:ca-s6 @atom:ca @atom:s6 - @bond:ca-sh @atom:ca @atom:sh - @bond:ca-ss @atom:ca @atom:ss - @bond:ca-sx @atom:ca @atom:sx - @bond:ca-sy @atom:ca @atom:sy - @bond:c-c1 @atom:c @atom:c1 - @bond:c-c2 @atom:c @atom:c2 - @bond:c-c @atom:c @atom:c - @bond:c-c3 @atom:c @atom:c3 - @bond:c-ca @atom:c @atom:ca - @bond:c-cc @atom:c @atom:cc - @bond:cc-cc @atom:cc @atom:cc - @bond:cc-cd @atom:cc @atom:cd - @bond:cc-ce @atom:cc @atom:ce - @bond:cc-cf @atom:cc @atom:cf - @bond:cc-cg @atom:cc @atom:cg - @bond:cc-ch @atom:cc @atom:ch - @bond:cc-cl @atom:cc @atom:cl - @bond:cc-cx @atom:cc @atom:cx - @bond:c-cd @atom:c @atom:cd - @bond:c-ce @atom:c @atom:ce - @bond:c-cf @atom:c @atom:cf - @bond:cc-f @atom:cc @atom:f - @bond:c-cg @atom:c @atom:cg - @bond:c-ch @atom:c @atom:ch - @bond:cc-h4 @atom:cc @atom:h4 - @bond:cc-h5 @atom:cc @atom:h5 - @bond:cc-ha @atom:cc @atom:ha - @bond:c-cl @atom:c @atom:cl - @bond:cc-n2 @atom:cc @atom:n2 - @bond:cc-n @atom:cc @atom:n - @bond:cc-n4 @atom:cc @atom:n4 - @bond:cc-na @atom:cc @atom:na - @bond:cc-nc @atom:cc @atom:nc - @bond:cc-nd @atom:cc @atom:nd - @bond:cc-ne @atom:cc @atom:ne - @bond:cc-nf @atom:cc @atom:nf - @bond:cc-nh @atom:cc @atom:nh - @bond:cc-no @atom:cc @atom:no - @bond:cc-oh @atom:cc @atom:oh - @bond:cc-os @atom:cc @atom:os - @bond:cc-pd @atom:cc @atom:pd - @bond:cc-sh @atom:cc @atom:sh - @bond:cc-ss @atom:cc @atom:ss - @bond:cc-sx @atom:cc @atom:sx - @bond:cc-sy @atom:cc @atom:sy - @bond:c-cu @atom:c @atom:cu - @bond:c-cx @atom:c @atom:cx - @bond:c-cy @atom:c @atom:cy - @bond:cd-cd @atom:cd @atom:cd - @bond:cd-ce @atom:cd @atom:ce - @bond:cd-cf @atom:cd @atom:cf - @bond:cd-cg @atom:cd @atom:cg - @bond:cd-ch @atom:cd @atom:ch - @bond:cd-cl @atom:cd @atom:cl - @bond:cd-cx @atom:cd @atom:cx - @bond:cd-cy @atom:cd @atom:cy - @bond:cd-h4 @atom:cd @atom:h4 - @bond:cd-h5 @atom:cd @atom:h5 - @bond:cd-ha @atom:cd @atom:ha - @bond:cd-n2 @atom:cd @atom:n2 - @bond:cd-n @atom:cd @atom:n - @bond:cd-na @atom:cd @atom:na - @bond:cd-nc @atom:cd @atom:nc - @bond:cd-nd @atom:cd @atom:nd - @bond:cd-ne @atom:cd @atom:ne - @bond:cd-nh @atom:cd @atom:nh - @bond:cd-oh @atom:cd @atom:oh - @bond:cd-os @atom:cd @atom:os - @bond:cd-pc @atom:cd @atom:pc - @bond:cd-ss @atom:cd @atom:ss - @bond:cd-sy @atom:cd @atom:sy - @bond:ce-ce @atom:ce @atom:ce - @bond:ce-cf @atom:ce @atom:cf - @bond:ce-cg @atom:ce @atom:cg - @bond:ce-ch @atom:ce @atom:ch - @bond:ce-cl @atom:ce @atom:cl - @bond:ce-cx @atom:ce @atom:cx - @bond:ce-cy @atom:ce @atom:cy - @bond:ce-h4 @atom:ce @atom:h4 - @bond:ce-ha @atom:ce @atom:ha - @bond:ce-n1 @atom:ce @atom:n1 - @bond:ce-n2 @atom:ce @atom:n2 - @bond:ce-n @atom:ce @atom:n - @bond:ce-na @atom:ce @atom:na - @bond:ce-ne @atom:ce @atom:ne - @bond:ce-nf @atom:ce @atom:nf - @bond:ce-nh @atom:ce @atom:nh - @bond:ce-oh @atom:ce @atom:oh - @bond:ce-os @atom:ce @atom:os - @bond:ce-p2 @atom:ce @atom:p2 - @bond:ce-pe @atom:ce @atom:pe - @bond:ce-px @atom:ce @atom:px - @bond:ce-py @atom:ce @atom:py - @bond:ce-s @atom:ce @atom:s - @bond:ce-ss @atom:ce @atom:ss - @bond:ce-sx @atom:ce @atom:sx - @bond:ce-sy @atom:ce @atom:sy - @bond:c-f @atom:c @atom:f - @bond:cf-cf @atom:cf @atom:cf - @bond:cf-cg @atom:cf @atom:cg - @bond:cf-ch @atom:cf @atom:ch - @bond:cf-h4 @atom:cf @atom:h4 - @bond:cf-ha @atom:cf @atom:ha - @bond:cf-n1 @atom:cf @atom:n1 - @bond:cf-n2 @atom:cf @atom:n2 - @bond:cf-n @atom:cf @atom:n - @bond:cf-ne @atom:cf @atom:ne - @bond:cf-nf @atom:cf @atom:nf - @bond:cf-nh @atom:cf @atom:nh - @bond:cf-oh @atom:cf @atom:oh - @bond:cf-os @atom:cf @atom:os - @bond:cf-p2 @atom:cf @atom:p2 - @bond:cf-pf @atom:cf @atom:pf - @bond:cf-px @atom:cf @atom:px - @bond:cf-py @atom:cf @atom:py - @bond:cf-s @atom:cf @atom:s - @bond:cf-sx @atom:cf @atom:sx - @bond:cf-sy @atom:cf @atom:sy - @bond:cg-cg @atom:cg @atom:cg - @bond:cg-ch @atom:cg @atom:ch - @bond:cg-n1 @atom:cg @atom:n1 - @bond:cg-ne @atom:cg @atom:ne - @bond:cg-pe @atom:cg @atom:pe - @bond:c-h4 @atom:c @atom:h4 - @bond:c-h5 @atom:c @atom:h5 - @bond:c-ha @atom:c @atom:ha - @bond:ch-ch @atom:ch @atom:ch - @bond:ch-n1 @atom:ch @atom:n1 - @bond:ch-nf @atom:ch @atom:nf - @bond:ch-pf @atom:ch @atom:pf - @bond:c-i @atom:c @atom:i - @bond:cl-cl @atom:cl @atom:cl - @bond:cl-cx @atom:cl @atom:cx - @bond:cl-cy @atom:cl @atom:cy - @bond:cl-n1 @atom:cl @atom:n1 - @bond:cl-n2 @atom:cl @atom:n2 - @bond:cl-n3 @atom:cl @atom:n3 - @bond:cl-n @atom:cl @atom:n - @bond:cl-n4 @atom:cl @atom:n4 - @bond:cl-na @atom:cl @atom:na - @bond:cl-nh @atom:cl @atom:nh - @bond:cl-no @atom:cl @atom:no - @bond:cl-o @atom:cl @atom:o - @bond:cl-oh @atom:cl @atom:oh - @bond:cl-os @atom:cl @atom:os - @bond:cl-p2 @atom:cl @atom:p2 - @bond:cl-p3 @atom:cl @atom:p3 - @bond:cl-p4 @atom:cl @atom:p4 - @bond:cl-p5 @atom:cl @atom:p5 - @bond:cl-pb @atom:cl @atom:pb - @bond:cl-s @atom:cl @atom:s - @bond:cl-s2 @atom:cl @atom:s2 - @bond:cl-s4 @atom:cl @atom:s4 - @bond:cl-s6 @atom:cl @atom:s6 - @bond:cl-sh @atom:cl @atom:sh - @bond:cl-ss @atom:cl @atom:ss - @bond:cl-sx @atom:cl @atom:sx - @bond:cl-sy @atom:cl @atom:sy - @bond:c-n2 @atom:c @atom:n2 - @bond:c-n4 @atom:c @atom:n4 - @bond:c-n @atom:c @atom:n - @bond:c-nc @atom:c @atom:nc - @bond:c-nd @atom:c @atom:nd - @bond:c-ne @atom:c @atom:ne - @bond:c-nf @atom:c @atom:nf - @bond:c-no @atom:c @atom:no - @bond:c-o @atom:c @atom:o - @bond:c-oh @atom:c @atom:oh - @bond:c-os @atom:c @atom:os - @bond:c-p2 @atom:c @atom:p2 - @bond:c-p3 @atom:c @atom:p3 - @bond:c-p4 @atom:c @atom:p4 - @bond:c-p5 @atom:c @atom:p5 - @bond:cp-cp @atom:cp @atom:cp - @bond:cp-cq @atom:cp @atom:cq - @bond:c-pe @atom:c @atom:pe - @bond:c-pf @atom:c @atom:pf - @bond:cp-na @atom:cp @atom:na - @bond:cp-nb @atom:cp @atom:nb - @bond:c-px @atom:c @atom:px - @bond:c-py @atom:c @atom:py - @bond:cq-cq @atom:cq @atom:cq - @bond:c-s @atom:c @atom:s - @bond:c-s4 @atom:c @atom:s4 - @bond:c-s6 @atom:c @atom:s6 - @bond:c-sh @atom:c @atom:sh - @bond:c-ss @atom:c @atom:ss - @bond:c-sx @atom:c @atom:sx - @bond:c-sy @atom:c @atom:sy - @bond:cu-cu @atom:cu @atom:cu - @bond:cu-cx @atom:cu @atom:cx - @bond:cu-ha @atom:cu @atom:ha - @bond:cv-cv @atom:cv @atom:cv - @bond:cv-cy @atom:cv @atom:cy - @bond:cv-ha @atom:cv @atom:ha - @bond:cx-cv @atom:cx @atom:cv - @bond:cx-cx @atom:cx @atom:cx - @bond:cx-cy @atom:cx @atom:cy - @bond:cx-f @atom:cx @atom:f - @bond:cx-h1 @atom:cx @atom:h1 - @bond:cx-h2 @atom:cx @atom:h2 - @bond:cx-hc @atom:cx @atom:hc - @bond:cx-hx @atom:cx @atom:hx - @bond:cx-n2 @atom:cx @atom:n2 - @bond:cx-n3 @atom:cx @atom:n3 - @bond:cx-n @atom:cx @atom:n - @bond:cx-na @atom:cx @atom:na - @bond:cx-nh @atom:cx @atom:nh - @bond:cx-oh @atom:cx @atom:oh - @bond:cx-os @atom:cx @atom:os - @bond:cx-p3 @atom:cx @atom:p3 - @bond:cx-s4 @atom:cx @atom:s4 - @bond:cx-s6 @atom:cx @atom:s6 - @bond:cx-ss @atom:cx @atom:ss - @bond:cy-cy @atom:cy @atom:cy - @bond:cy-f @atom:cy @atom:f - @bond:cy-h1 @atom:cy @atom:h1 - @bond:cy-h2 @atom:cy @atom:h2 - @bond:cy-hc @atom:cy @atom:hc - @bond:cy-n @atom:cy @atom:n - @bond:cy-n3 @atom:cy @atom:n3 - @bond:cy-oh @atom:cy @atom:oh - @bond:cy-os @atom:cy @atom:os - @bond:cy-s6 @atom:cy @atom:s6 - @bond:cy-ss @atom:cy @atom:ss - @bond:cz-nh @atom:cz @atom:nh - @bond:f-n1 @atom:f @atom:n1 - @bond:f-n2 @atom:f @atom:n2 - @bond:f-n3 @atom:f @atom:n3 - @bond:f-n @atom:f @atom:n - @bond:f-n4 @atom:f @atom:n4 - @bond:f-na @atom:f @atom:na - @bond:f-nh @atom:f @atom:nh - @bond:f-no @atom:f @atom:no - @bond:f-o @atom:f @atom:o - @bond:f-oh @atom:f @atom:oh - @bond:f-os @atom:f @atom:os - @bond:f-p2 @atom:f @atom:p2 - @bond:f-p3 @atom:f @atom:p3 - @bond:f-p4 @atom:f @atom:p4 - @bond:f-p5 @atom:f @atom:p5 - @bond:f-s2 @atom:f @atom:s2 - @bond:f-s @atom:f @atom:s - @bond:f-s4 @atom:f @atom:s4 - @bond:f-s6 @atom:f @atom:s6 - @bond:f-sh @atom:f @atom:sh - @bond:f-ss @atom:f @atom:ss - @bond:hn-n1 @atom:hn @atom:n1 - @bond:hn-n2 @atom:hn @atom:n2 - @bond:hn-n3 @atom:hn @atom:n3 - @bond:hn-n @atom:hn @atom:n - @bond:hn-n4 @atom:hn @atom:n4 - @bond:hn-na @atom:hn @atom:na - @bond:hn-nh @atom:hn @atom:nh - @bond:hn-no @atom:hn @atom:no - @bond:ho-o @atom:ho @atom:o - @bond:ho-oh @atom:ho @atom:oh - @bond:hp-p2 @atom:hp @atom:p2 - @bond:hp-p3 @atom:hp @atom:p3 - @bond:hp-p4 @atom:hp @atom:p4 - @bond:hp-p5 @atom:hp @atom:p5 - @bond:hs-s @atom:hs @atom:s - @bond:hs-s4 @atom:hs @atom:s4 - @bond:hs-s6 @atom:hs @atom:s6 - @bond:hs-sh @atom:hs @atom:sh - @bond:i-i @atom:i @atom:i - @bond:i-n1 @atom:i @atom:n1 - @bond:i-n2 @atom:i @atom:n2 - @bond:i-n @atom:i @atom:n - @bond:i-n3 @atom:i @atom:n3 - @bond:i-n4 @atom:i @atom:n4 - @bond:i-na @atom:i @atom:na - @bond:i-nh @atom:i @atom:nh - @bond:i-no @atom:i @atom:no - @bond:i-o @atom:i @atom:o - @bond:i-oh @atom:i @atom:oh - @bond:i-os @atom:i @atom:os - @bond:i-p2 @atom:i @atom:p2 - @bond:i-p3 @atom:i @atom:p3 - @bond:i-p4 @atom:i @atom:p4 - @bond:i-p5 @atom:i @atom:p5 - @bond:i-s @atom:i @atom:s - @bond:i-s4 @atom:i @atom:s4 - @bond:i-s6 @atom:i @atom:s6 - @bond:i-sh @atom:i @atom:sh - @bond:i-ss @atom:i @atom:ss - @bond:n1-n1 @atom:n1 @atom:n1 - @bond:n1-n2 @atom:n1 @atom:n2 - @bond:n1-n3 @atom:n1 @atom:n3 - @bond:n1-n4 @atom:n1 @atom:n4 - @bond:n1-na @atom:n1 @atom:na - @bond:n1-nc @atom:n1 @atom:nc - @bond:n1-nd @atom:n1 @atom:nd - @bond:n1-ne @atom:n1 @atom:ne - @bond:n1-nf @atom:n1 @atom:nf - @bond:n1-nh @atom:n1 @atom:nh - @bond:n1-no @atom:n1 @atom:no - @bond:n1-o @atom:n1 @atom:o - @bond:n1-oh @atom:n1 @atom:oh - @bond:n1-os @atom:n1 @atom:os - @bond:n1-p2 @atom:n1 @atom:p2 - @bond:n1-p3 @atom:n1 @atom:p3 - @bond:n1-p4 @atom:n1 @atom:p4 - @bond:n1-p5 @atom:n1 @atom:p5 - @bond:n1-s2 @atom:n1 @atom:s2 - @bond:n1-s @atom:n1 @atom:s - @bond:n1-s4 @atom:n1 @atom:s4 - @bond:n1-s6 @atom:n1 @atom:s6 - @bond:n1-sh @atom:n1 @atom:sh - @bond:n1-ss @atom:n1 @atom:ss - @bond:n2-n2 @atom:n2 @atom:n2 - @bond:n2-n3 @atom:n2 @atom:n3 - @bond:n2-n4 @atom:n2 @atom:n4 - @bond:n2-na @atom:n2 @atom:na - @bond:n2-nc @atom:n2 @atom:nc - @bond:n2-nd @atom:n2 @atom:nd - @bond:n2-ne @atom:n2 @atom:ne - @bond:n2-nf @atom:n2 @atom:nf - @bond:n2-nh @atom:n2 @atom:nh - @bond:n2-no @atom:n2 @atom:no - @bond:n2-o @atom:n2 @atom:o - @bond:n2-oh @atom:n2 @atom:oh - @bond:n2-os @atom:n2 @atom:os - @bond:n2-p2 @atom:n2 @atom:p2 - @bond:n2-p3 @atom:n2 @atom:p3 - @bond:n2-p4 @atom:n2 @atom:p4 - @bond:n2-p5 @atom:n2 @atom:p5 - @bond:n2-pe @atom:n2 @atom:pe - @bond:n2-pf @atom:n2 @atom:pf - @bond:n2-s2 @atom:n2 @atom:s2 - @bond:n2-s4 @atom:n2 @atom:s4 - @bond:n2-s @atom:n2 @atom:s - @bond:n2-s6 @atom:n2 @atom:s6 - @bond:n2-sh @atom:n2 @atom:sh - @bond:n2-ss @atom:n2 @atom:ss - @bond:n3-n3 @atom:n3 @atom:n3 - @bond:n3-n4 @atom:n3 @atom:n4 - @bond:n3-na @atom:n3 @atom:na - @bond:n3-nh @atom:n3 @atom:nh - @bond:n3-no @atom:n3 @atom:no - @bond:n3-o @atom:n3 @atom:o - @bond:n3-oh @atom:n3 @atom:oh - @bond:n3-os @atom:n3 @atom:os - @bond:n3-p2 @atom:n3 @atom:p2 - @bond:n3-p3 @atom:n3 @atom:p3 - @bond:n3-p4 @atom:n3 @atom:p4 - @bond:n3-p5 @atom:n3 @atom:p5 - @bond:n3-py @atom:n3 @atom:py - @bond:n3-s @atom:n3 @atom:s - @bond:n3-s4 @atom:n3 @atom:s4 - @bond:n3-s6 @atom:n3 @atom:s6 - @bond:n3-sh @atom:n3 @atom:sh - @bond:n3-ss @atom:n3 @atom:ss - @bond:n3-sy @atom:n3 @atom:sy - @bond:n4-n4 @atom:n4 @atom:n4 - @bond:n4-na @atom:n4 @atom:na - @bond:n4-nh @atom:n4 @atom:nh - @bond:n4-no @atom:n4 @atom:no - @bond:n4-o @atom:n4 @atom:o - @bond:n4-oh @atom:n4 @atom:oh - @bond:n4-os @atom:n4 @atom:os - @bond:n4-p2 @atom:n4 @atom:p2 - @bond:n4-p3 @atom:n4 @atom:p3 - @bond:n4-p4 @atom:n4 @atom:p4 - @bond:n4-p5 @atom:n4 @atom:p5 - @bond:n4-py @atom:n4 @atom:py - @bond:n4-s @atom:n4 @atom:s - @bond:n4-s4 @atom:n4 @atom:s4 - @bond:n4-s6 @atom:n4 @atom:s6 - @bond:n4-sh @atom:n4 @atom:sh - @bond:n4-ss @atom:n4 @atom:ss - @bond:na-na @atom:na @atom:na - @bond:na-nb @atom:na @atom:nb - @bond:na-nc @atom:na @atom:nc - @bond:na-nd @atom:na @atom:nd - @bond:na-nh @atom:na @atom:nh - @bond:na-no @atom:na @atom:no - @bond:na-o @atom:na @atom:o - @bond:na-oh @atom:na @atom:oh - @bond:na-os @atom:na @atom:os - @bond:na-p2 @atom:na @atom:p2 - @bond:na-p3 @atom:na @atom:p3 - @bond:na-p4 @atom:na @atom:p4 - @bond:na-p5 @atom:na @atom:p5 - @bond:na-pc @atom:na @atom:pc - @bond:na-pd @atom:na @atom:pd - @bond:na-py @atom:na @atom:py - @bond:na-s @atom:na @atom:s - @bond:na-s4 @atom:na @atom:s4 - @bond:na-s6 @atom:na @atom:s6 - @bond:na-sh @atom:na @atom:sh - @bond:na-ss @atom:na @atom:ss - @bond:na-sy @atom:na @atom:sy - @bond:nb-nb @atom:nb @atom:nb - @bond:nb-pb @atom:nb @atom:pb - @bond:nc-nc @atom:nc @atom:nc - @bond:nc-nd @atom:nc @atom:nd - @bond:nc-os @atom:nc @atom:os - @bond:nc-ss @atom:nc @atom:ss - @bond:nc-sy @atom:nc @atom:sy - @bond:nd-nd @atom:nd @atom:nd - @bond:nd-os @atom:nd @atom:os - @bond:nd-ss @atom:nd @atom:ss - @bond:nd-sy @atom:nd @atom:sy - @bond:ne-ne @atom:ne @atom:ne - @bond:ne-nf @atom:ne @atom:nf - @bond:ne-o @atom:ne @atom:o - @bond:ne-p2 @atom:ne @atom:p2 - @bond:ne-pe @atom:ne @atom:pe - @bond:ne-px @atom:ne @atom:px - @bond:ne-py @atom:ne @atom:py - @bond:ne-s @atom:ne @atom:s - @bond:ne-sx @atom:ne @atom:sx - @bond:ne-sy @atom:ne @atom:sy - @bond:nf-nf @atom:nf @atom:nf - @bond:nf-o @atom:nf @atom:o - @bond:nf-p2 @atom:nf @atom:p2 - @bond:nf-pf @atom:nf @atom:pf - @bond:nf-px @atom:nf @atom:px - @bond:nf-py @atom:nf @atom:py - @bond:nf-s @atom:nf @atom:s - @bond:nf-sx @atom:nf @atom:sx - @bond:nf-sy @atom:nf @atom:sy - @bond:nh-nh @atom:nh @atom:nh - @bond:nh-no @atom:nh @atom:no - @bond:nh-o @atom:nh @atom:o - @bond:nh-oh @atom:nh @atom:oh - @bond:nh-os @atom:nh @atom:os - @bond:nh-p2 @atom:nh @atom:p2 - @bond:nh-p3 @atom:nh @atom:p3 - @bond:nh-p4 @atom:nh @atom:p4 - @bond:nh-p5 @atom:nh @atom:p5 - @bond:nh-s @atom:nh @atom:s - @bond:nh-s4 @atom:nh @atom:s4 - @bond:nh-s6 @atom:nh @atom:s6 - @bond:nh-sh @atom:nh @atom:sh - @bond:nh-ss @atom:nh @atom:ss - @bond:nh-sy @atom:nh @atom:sy - @bond:n-n1 @atom:n @atom:n1 - @bond:n-n2 @atom:n @atom:n2 - @bond:n-n3 @atom:n @atom:n3 - @bond:n-n4 @atom:n @atom:n4 - @bond:n-n @atom:n @atom:n - @bond:n-na @atom:n @atom:na - @bond:n-nc @atom:n @atom:nc - @bond:n-nd @atom:n @atom:nd - @bond:n-nh @atom:n @atom:nh - @bond:n-no @atom:n @atom:no - @bond:n-o @atom:n @atom:o - @bond:n-oh @atom:n @atom:oh - @bond:no-no @atom:no @atom:no - @bond:no-o @atom:no @atom:o - @bond:no-oh @atom:no @atom:oh - @bond:no-os @atom:no @atom:os - @bond:no-p2 @atom:no @atom:p2 - @bond:no-p3 @atom:no @atom:p3 - @bond:no-p4 @atom:no @atom:p4 - @bond:no-p5 @atom:no @atom:p5 - @bond:no-s @atom:no @atom:s - @bond:n-os @atom:n @atom:os - @bond:no-s4 @atom:no @atom:s4 - @bond:no-s6 @atom:no @atom:s6 - @bond:no-sh @atom:no @atom:sh - @bond:no-ss @atom:no @atom:ss - @bond:n-p2 @atom:n @atom:p2 - @bond:n-p3 @atom:n @atom:p3 - @bond:n-p4 @atom:n @atom:p4 - @bond:n-p5 @atom:n @atom:p5 - @bond:n-pc @atom:n @atom:pc - @bond:n-pd @atom:n @atom:pd - @bond:n-s @atom:n @atom:s - @bond:n-s4 @atom:n @atom:s4 - @bond:n-s6 @atom:n @atom:s6 - @bond:n-sh @atom:n @atom:sh - @bond:n-ss @atom:n @atom:ss - @bond:n-sy @atom:n @atom:sy - @bond:oh-oh @atom:oh @atom:oh - @bond:oh-os @atom:oh @atom:os - @bond:oh-p2 @atom:oh @atom:p2 - @bond:oh-p3 @atom:oh @atom:p3 - @bond:oh-p4 @atom:oh @atom:p4 - @bond:oh-p5 @atom:oh @atom:p5 - @bond:oh-py @atom:oh @atom:py - @bond:oh-s @atom:oh @atom:s - @bond:oh-s4 @atom:oh @atom:s4 - @bond:oh-s6 @atom:oh @atom:s6 - @bond:oh-sh @atom:oh @atom:sh - @bond:oh-ss @atom:oh @atom:ss - @bond:oh-sy @atom:oh @atom:sy - @bond:o-o @atom:o @atom:o - @bond:o-oh @atom:o @atom:oh - @bond:o-os @atom:o @atom:os - @bond:o-p2 @atom:o @atom:p2 - @bond:o-p3 @atom:o @atom:p3 - @bond:o-p4 @atom:o @atom:p4 - @bond:o-p5 @atom:o @atom:p5 - @bond:o-pe @atom:o @atom:pe - @bond:o-pf @atom:o @atom:pf - @bond:o-px @atom:o @atom:px - @bond:o-py @atom:o @atom:py - @bond:o-s @atom:o @atom:s - @bond:o-s2 @atom:o @atom:s2 - @bond:o-s4 @atom:o @atom:s4 - @bond:o-s6 @atom:o @atom:s6 - @bond:o-sh @atom:o @atom:sh - @bond:os-os @atom:os @atom:os - @bond:os-p2 @atom:os @atom:p2 - @bond:os-p3 @atom:os @atom:p3 - @bond:os-p4 @atom:os @atom:p4 - @bond:os-p5 @atom:os @atom:p5 - @bond:os-py @atom:os @atom:py - @bond:os-s @atom:os @atom:s - @bond:o-ss @atom:o @atom:ss - @bond:os-s4 @atom:os @atom:s4 - @bond:os-s6 @atom:os @atom:s6 - @bond:os-sh @atom:os @atom:sh - @bond:os-ss @atom:os @atom:ss - @bond:os-sy @atom:os @atom:sy - @bond:o-sx @atom:o @atom:sx - @bond:o-sy @atom:o @atom:sy - @bond:p2-p2 @atom:p2 @atom:p2 - @bond:p2-p3 @atom:p2 @atom:p3 - @bond:p2-p4 @atom:p2 @atom:p4 - @bond:p2-p5 @atom:p2 @atom:p5 - @bond:p2-pe @atom:p2 @atom:pe - @bond:p2-pf @atom:p2 @atom:pf - @bond:p2-s @atom:p2 @atom:s - @bond:p2-s4 @atom:p2 @atom:s4 - @bond:p2-s6 @atom:p2 @atom:s6 - @bond:p2-sh @atom:p2 @atom:sh - @bond:p2-ss @atom:p2 @atom:ss - @bond:p3-p3 @atom:p3 @atom:p3 - @bond:p3-p4 @atom:p3 @atom:p4 - @bond:p3-p5 @atom:p3 @atom:p5 - @bond:p3-s @atom:p3 @atom:s - @bond:p3-s4 @atom:p3 @atom:s4 - @bond:p3-s6 @atom:p3 @atom:s6 - @bond:p3-sh @atom:p3 @atom:sh - @bond:p3-ss @atom:p3 @atom:ss - @bond:p4-p4 @atom:p4 @atom:p4 - @bond:p4-p5 @atom:p4 @atom:p5 - @bond:p4-s @atom:p4 @atom:s - @bond:p4-s4 @atom:p4 @atom:s4 - @bond:p4-s6 @atom:p4 @atom:s6 - @bond:p4-sh @atom:p4 @atom:sh - @bond:p4-ss @atom:p4 @atom:ss - @bond:p5-p5 @atom:p5 @atom:p5 - @bond:p5-s @atom:p5 @atom:s - @bond:p5-s4 @atom:p5 @atom:s4 - @bond:p5-s6 @atom:p5 @atom:s6 - @bond:p5-sh @atom:p5 @atom:sh - @bond:p5-ss @atom:p5 @atom:ss - @bond:pe-pe @atom:pe @atom:pe - @bond:pe-pf @atom:pe @atom:pf - @bond:pe-px @atom:pe @atom:px - @bond:pe-py @atom:pe @atom:py - @bond:pe-s @atom:pe @atom:s - @bond:pe-sx @atom:pe @atom:sx - @bond:pe-sy @atom:pe @atom:sy - @bond:pf-pf @atom:pf @atom:pf - @bond:pf-px @atom:pf @atom:px - @bond:pf-py @atom:pf @atom:py - @bond:pf-s @atom:pf @atom:s - @bond:pf-sx @atom:pf @atom:sx - @bond:pf-sy @atom:pf @atom:sy - @bond:px-py @atom:px @atom:py - @bond:px-sx @atom:px @atom:sx - @bond:px-sy @atom:px @atom:sy - @bond:py-py @atom:py @atom:py - @bond:py-sx @atom:py @atom:sx - @bond:py-sy @atom:py @atom:sy - @bond:s4-s4 @atom:s4 @atom:s4 - @bond:s4-s6 @atom:s4 @atom:s6 - @bond:s4-sh @atom:s4 @atom:sh - @bond:s4-ss @atom:s4 @atom:ss - @bond:s6-s6 @atom:s6 @atom:s6 - @bond:s6-sh @atom:s6 @atom:sh - @bond:s6-ss @atom:s6 @atom:ss - @bond:sh-sh @atom:sh @atom:sh - @bond:sh-ss @atom:sh @atom:ss - @bond:s-s @atom:s @atom:s - @bond:s-s2 @atom:s @atom:s2 - @bond:s-s4 @atom:s @atom:s4 - @bond:s-s6 @atom:s @atom:s6 - @bond:s-sh @atom:s @atom:sh - @bond:s-ss @atom:s @atom:ss - @bond:ss-ss @atom:ss @atom:ss - @bond:sx-sx @atom:sx @atom:sx - @bond:sx-sy @atom:sx @atom:sy - @bond:sy-sy @atom:sy @atom:sy - @bond:br-cd @atom:br @atom:cd - @bond:c1-cf @atom:c1 @atom:cf - @bond:cd-f @atom:cd @atom:f - @bond:cd-n4 @atom:cd @atom:n4 - @bond:cd-nf @atom:cd @atom:nf - @bond:cd-no @atom:cd @atom:no - @bond:cd-sh @atom:cd @atom:sh - @bond:cd-sx @atom:cd @atom:sx - @bond:cc-cy @atom:cc @atom:cy - @bond:cf-cl @atom:cf @atom:cl - @bond:cf-cx @atom:cf @atom:cx - @bond:cf-cy @atom:cf @atom:cy - @bond:cf-na @atom:cf @atom:na - @bond:cf-ss @atom:cf @atom:ss - @bond:cq-na @atom:cq @atom:na - @bond:cq-nb @atom:cq @atom:nb - @bond:cl-py @atom:cl @atom:py - @bond:f-py @atom:f @atom:py - @bond:py-s @atom:py @atom:s - @bond:cy-nh @atom:cy @atom:nh - @bond:cy-hx @atom:cy @atom:hx - @bond:br-ce @atom:br @atom:ce - @bond:cc-i @atom:cc @atom:i - @bond:cy-n4 @atom:cy @atom:n4 - @bond:cy-p3 @atom:cy @atom:p3 - @bond:cy-na @atom:cy @atom:na - @bond:cx-n4 @atom:cx @atom:n4 - @bond:ne-s4 @atom:ne @atom:s4 - @bond:cv-ss @atom:cv @atom:ss - @bond:cy-no @atom:cy @atom:no - @bond:ce-cv @atom:ce @atom:cv - @bond:cd-i @atom:cd @atom:i - @bond:cy-s4 @atom:cy @atom:s4 - @bond:n2-sy @atom:n2 @atom:sy - @bond:cc-s6 @atom:cc @atom:s6 - @bond:i-s2 @atom:i @atom:s2 - @bond:br-cy @atom:br @atom:cy - @bond:br-cf @atom:br @atom:cf - @bond:nf-s4 @atom:nf @atom:s4 - @bond:cf-cv @atom:cf @atom:cv - @bond:cd-s6 @atom:cd @atom:s6 - @bond:ss-sy @atom:ss @atom:sy - @bond:h5-ce @atom:h5 @atom:ce - @bond:h5-cf @atom:h5 @atom:cf - @bond:ce-s4 @atom:ce @atom:s4 - @bond:cf-s4 @atom:cf @atom:s4 - @bond:cy-py @atom:cy @atom:py - @bond:cd-o @atom:cd @atom:o - @bond:ne-s6 @atom:ne @atom:s6 - @bond:nf-s6 @atom:nf @atom:s6 - @bond:ce-no @atom:ce @atom:no - @bond:cf-no @atom:cf @atom:no - } # (end of Bonds By Type) - - write_once("In Settings") { - angle_coeff @angle:hw-ow-hw harmonic 43.276 104.520 # AMBER 1 TIP3P_water - angle_coeff @angle:hw-hw-ow harmonic 0.000 127.740 # AMBER 1 (found_in_crystallographic_water_with_3_bonds) - angle_coeff @angle:br-c1-br harmonic 58.432 180.000 # Guess 0 - angle_coeff @angle:br-c1-c1 harmonic 56.125 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-c1 harmonic 65.529 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-c2 harmonic 62.451 180.000 # SOURCE3 2 - angle_coeff @angle:c1-c1-c3 harmonic 57.975 178.510 # SOURCE4_SOURCE5 618 0.7369 - angle_coeff @angle:c1-c1-ca harmonic 58.535 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-cl harmonic 63.947 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-f harmonic 80.686 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-ha harmonic 44.782 179.110 # SOURCE3_SOURCE5 219 0.5885 - angle_coeff @angle:c1-c1-hc harmonic 44.772 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-i harmonic 52.986 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n1 harmonic 83.562 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n2 harmonic 82.100 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n3 harmonic 76.721 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n4 harmonic 74.244 179.560 # SOURCE3 3 0.3096 - angle_coeff @angle:c1-c1-n harmonic 77.977 177.180 # SOURCE3 1 - angle_coeff @angle:c1-c1-na harmonic 76.884 176.750 # SOURCE3 8 2.9328 - angle_coeff @angle:c1-c1-nh harmonic 77.069 179.270 # SOURCE3 3 0.2357 - angle_coeff @angle:c1-c1-no harmonic 74.597 180.000 # SOURCE3 3 - angle_coeff @angle:c1-c1-o harmonic 82.936 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-oh harmonic 78.242 176.650 # SOURCE3 1 - angle_coeff @angle:c1-c1-os harmonic 78.471 176.930 # SOURCE3_SOURCE5 5 1.1927 - angle_coeff @angle:c1-c1-p2 harmonic 68.155 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-p3 harmonic 69.444 169.630 # SOURCE3 2 - angle_coeff @angle:c1-c1-p4 harmonic 67.414 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-p5 harmonic 69.535 176.170 # SOURCE3 2 - angle_coeff @angle:c1-c1-s4 harmonic 55.785 167.470 # SOURCE3 2 - angle_coeff @angle:c1-c1-s6 harmonic 55.388 174.380 # SOURCE3 2 - angle_coeff @angle:c1-c1-s harmonic 58.129 179.970 # SOURCE3 1 - angle_coeff @angle:c1-c1-sh harmonic 55.773 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-ss harmonic 56.169 175.600 # SOURCE3_SOURCE5 19 1.3679 - angle_coeff @angle:c2-c1-c2 harmonic 60.185 179.370 # SOURCE3_SOURCE5 14 0.3391 - angle_coeff @angle:c2-c1-ce harmonic 60.047 179.050 # SOURCE4_SOURCE5 15 0.4210 - angle_coeff @angle:c2-c1-n1 harmonic 79.308 180.000 # HF/6-31G* 1 - angle_coeff @angle:c2-c1-o harmonic 78.963 179.500 # SOURCE2 1 - angle_coeff @angle:c2-c1-s2 harmonic 58.516 172.980 # SOURCE3 1 - angle_coeff @angle:c3-c1-c3 harmonic 53.523 180.000 # Guess 0 - angle_coeff @angle:c3-c1-cg harmonic 57.770 178.430 # SOURCE4_SOURCE5 134 0.5502 - angle_coeff @angle:c3-c1-n1 harmonic 73.216 178.580 # SOURCE4_SOURCE5 245 0.5409 - angle_coeff @angle:ca-c1-ca harmonic 54.530 180.000 # Guess 0 - angle_coeff @angle:c-c1-c1 harmonic 57.944 180.000 # SOURCE3 1 - angle_coeff @angle:cg-c1-ha harmonic 44.392 178.830 # SOURCE3_SOURCE5 60 1.1251 - angle_coeff @angle:ch-c1-ha harmonic 44.307 178.830 # SOURCE3_SOURCE5 38 0.3321 - angle_coeff @angle:cl-c1-cl harmonic 70.163 180.000 # Guess 0 - angle_coeff @angle:f-c1-f harmonic 99.768 180.000 # Guess 0 - angle_coeff @angle:i-c1-i harmonic 58.397 180.000 # Guess 0 - angle_coeff @angle:n1-c1-n1 harmonic 141.802 102.010 # SOURCE3 1 - angle_coeff @angle:n1-c1-n3 harmonic 98.388 176.010 # SOURCE2_SOURCE5 5 0.1498 - angle_coeff @angle:n1-c1-nh harmonic 98.195 177.650 # SOURCE4_SOURCE5 18 0.7845 - angle_coeff @angle:n1-c1-os harmonic 99.150 178.590 # SOURCE3 1 - angle_coeff @angle:n1-c1-p3 harmonic 86.562 171.200 # SOURCE2 1 - angle_coeff @angle:n1-c1-ss harmonic 70.134 177.470 # SOURCE3_SOURCE5 15 0.7211 - angle_coeff @angle:n2-c1-n2 harmonic 102.862 180.000 # Guess 0 - angle_coeff @angle:n2-c1-o harmonic 106.076 172.730 # SOURCE3_SOURCE5 10 0.3647 - angle_coeff @angle:n2-c1-s harmonic 73.638 175.910 # SOURCE4_SOURCE5 29 0.2046 - angle_coeff @angle:n3-c1-n3 harmonic 91.381 180.000 # Guess 0 - angle_coeff @angle:n4-c1-n4 harmonic 86.899 180.000 # Guess 0 - angle_coeff @angle:na-c1-na harmonic 90.408 180.000 # Guess 0 - angle_coeff @angle:ne-c1-o harmonic 105.956 172.330 # SOURCE3 1 - angle_coeff @angle:ne-c1-s harmonic 73.610 175.820 # SOURCE4_SOURCE5 23 0.2168 - angle_coeff @angle:nf-c1-o harmonic 105.956 172.330 # SOURCE3 1 - angle_coeff @angle:nh-c1-nh harmonic 91.735 180.000 # Guess 0 - angle_coeff @angle:n-c1-n harmonic 92.583 180.000 # Guess 0 - angle_coeff @angle:no-c1-no harmonic 87.641 180.000 # Guess 0 - angle_coeff @angle:oh-c1-oh harmonic 92.863 180.000 # Guess 0 - angle_coeff @angle:o-c1-o harmonic 105.029 180.000 # Guess 0 - angle_coeff @angle:os-c1-os harmonic 93.419 180.000 # Guess 0 - angle_coeff @angle:p2-c1-p2 harmonic 85.393 180.000 # Guess 0 - angle_coeff @angle:p3-c1-p3 harmonic 84.439 180.000 # Guess 0 - angle_coeff @angle:p4-c1-p4 harmonic 84.439 180.000 # Guess 0 - angle_coeff @angle:p5-c1-p5 harmonic 86.221 180.000 # Guess 0 - angle_coeff @angle:s2-c1-s2 harmonic 57.538 180.000 # Guess 0 - angle_coeff @angle:s4-c1-s4 harmonic 52.562 180.000 # Guess 0 - angle_coeff @angle:s6-c1-s6 harmonic 53.295 180.000 # Guess 0 - angle_coeff @angle:sh-c1-sh harmonic 54.627 180.000 # Guess 0 - angle_coeff @angle:s-c1-s harmonic 57.244 180.000 # Guess 0 - angle_coeff @angle:ss-c1-ss harmonic 54.310 180.000 # Guess 0 - angle_coeff @angle:br-c2-br harmonic 68.999 115.060 # SOURCE3 1 - angle_coeff @angle:br-c2-c2 harmonic 64.458 121.030 # SOURCE4_SOURCE5 18 0.8426 - angle_coeff @angle:br-c2-c3 harmonic 64.834 115.320 # SOURCE4_SOURCE5 18 0.6855 - angle_coeff @angle:br-c2-ce harmonic 64.279 121.530 # SOURCE4_SOURCE5 18 0.7036 - angle_coeff @angle:br-c2-h4 harmonic 42.846 113.730 # SOURCE4_SOURCE5 17 0.5888 - angle_coeff @angle:br-c2-ha harmonic 42.937 113.280 # SOURCE3 1 - angle_coeff @angle:c1-c2-c1 harmonic 74.593 116.770 # SOURCE3 1 - angle_coeff @angle:c1-c2-c2 harmonic 72.319 121.620 # SOURCE3 1 - angle_coeff @angle:c1-c2-c3 harmonic 66.250 124.900 # SOURCE4_SOURCE5 44 0.7045 - angle_coeff @angle:c1-c2-f harmonic 90.501 124.900 # SOURCE2 1 - angle_coeff @angle:c1-c2-ha harmonic 51.141 120.420 # SOURCE3_SOURCE5 30 0.4602 - angle_coeff @angle:c2-c2-c2 harmonic 71.539 121.810 # SOURCE3 10 0.3843 - angle_coeff @angle:c2-c2-c3 harmonic 66.132 123.630 # SOURCE3_SOURCE5 4623 2.2803 - angle_coeff @angle:c2-c2-ca harmonic 71.595 117.000 # SOURCE3 1 - angle_coeff @angle:c2-c2-cc harmonic 72.240 117.210 # SOURCE3 2 0.3418 - angle_coeff @angle:c2-c2-cd harmonic 72.240 117.210 # SOURCE3 2 - angle_coeff @angle:c2-c2-cl harmonic 72.331 123.110 # SOURCE4_SOURCE5 103 1.0574 - angle_coeff @angle:c2-c2-cx harmonic 66.489 124.950 # SOURCE4_SOURCE5 51 1.8521 - angle_coeff @angle:c2-c2-cy harmonic 67.939 117.180 # SOURCE2_SOURCE5 11 1.7549 - angle_coeff @angle:c2-c2-f harmonic 90.338 122.870 # SOURCE4_SOURCE5 37 0.6494 - angle_coeff @angle:c2-c2-h4 harmonic 49.914 122.670 # SOURCE4_SOURCE5 266 1.3387 - angle_coeff @angle:c2-c2-ha harmonic 50.363 120.430 # SOURCE3_SOURCE5 3764 1.3300 - angle_coeff @angle:c2-c2-hc harmonic 50.527 119.700 # SOURCE3 1 - angle_coeff @angle:c2-c2-hx harmonic 49.204 126.450 # SOURCE3 3 0.0219 - angle_coeff @angle:c2-c2-i harmonic 59.321 121.030 # SOURCE3 2 - angle_coeff @angle:c2-c2-n1 harmonic 90.093 122.980 # HF/6-31G* 1 - angle_coeff @angle:c2-c2-n2 harmonic 89.778 126.010 # SOURCE3 1 - angle_coeff @angle:c2-c2-n3 harmonic 88.404 124.550 # SOURCE3 1 - angle_coeff @angle:c2-c2-n4 harmonic 83.421 121.520 # SOURCE3 5 1.2656 - angle_coeff @angle:c2-c2-n harmonic 86.693 123.670 # SOURCE4_SOURCE5 48 1.8326 - angle_coeff @angle:c2-c2-na harmonic 87.232 121.940 # SOURCE3_SOURCE5 35 5.4059 - angle_coeff @angle:c2-c2-nh harmonic 86.653 124.990 # SOURCE3 7 0.9929 - angle_coeff @angle:c2-c2-no harmonic 85.060 123.460 # SOURCE4_SOURCE5 26 1.6311 - angle_coeff @angle:c2-c2-o harmonic 89.793 130.890 # SOURCE3 2 0.0201 - angle_coeff @angle:c2-c2-oh harmonic 89.312 122.170 # SOURCE4_SOURCE5 18 1.1206 - angle_coeff @angle:c2-c2-os harmonic 88.706 121.870 # SOURCE4_SOURCE5 114 1.6810 - angle_coeff @angle:c2-c2-p2 harmonic 88.516 115.100 # SOURCE3 1 - angle_coeff @angle:c2-c2-p3 harmonic 78.573 124.830 # SOURCE3 5 2.1222 - angle_coeff @angle:c2-c2-p4 harmonic 80.685 119.760 # SOURCE3 1 - angle_coeff @angle:c2-c2-p5 harmonic 77.141 125.970 # SOURCE3 1 - angle_coeff @angle:c2-c2-s4 harmonic 64.747 119.840 # SOURCE3 1 - angle_coeff @angle:c2-c2-s6 harmonic 64.702 120.010 # SOURCE3 1 - angle_coeff @angle:c2-c2-s harmonic 63.092 129.370 # SOURCE3 2 - angle_coeff @angle:c2-c2-sh harmonic 62.559 125.700 # SOURCE3 3 1.3390 - angle_coeff @angle:c2-c2-ss harmonic 64.815 122.350 # SOURCE4_SOURCE5 54 2.2017 - angle_coeff @angle:c3-c2-c3 harmonic 64.898 115.650 # SOURCE3_SOURCE5 1743 1.5647 - angle_coeff @angle:c3-c2-cc harmonic 65.283 125.190 # CORR_SOURCE5 50 1.5929 - angle_coeff @angle:c3-c2-cd harmonic 65.283 125.190 # CORR_SOURCE5 50 1.5929 - angle_coeff @angle:c3-c2-ce harmonic 66.056 123.150 # CORR_SOURCE5 2644 2.0746 - angle_coeff @angle:c3-c2-cf harmonic 66.056 123.150 # CORR_SOURCE5 2644 2.0746 - angle_coeff @angle:c3-c2-h4 harmonic 45.760 119.020 # SOURCE4_SOURCE5 63 1.6077 - angle_coeff @angle:c3-c2-ha harmonic 46.411 115.680 # SOURCE3_SOURCE5 3991 1.1961 - angle_coeff @angle:c3-c2-hc harmonic 45.572 120.000 # SOURCE3 1 - angle_coeff @angle:c3-c2-n2 harmonic 83.960 123.430 # SOURCE4_SOURCE5 388 2.3609 - angle_coeff @angle:c3-c2-n harmonic 84.414 114.800 # SOURCE4 12 1.8112 - angle_coeff @angle:c3-c2-na harmonic 83.495 117.200 # SOURCE3_SOURCE5 5 0.8937 - angle_coeff @angle:c3-c2-ne harmonic 84.706 120.710 # SOURCE3_SOURCE5 11 0.9157 - angle_coeff @angle:c3-c2-nf harmonic 84.706 120.710 # SOURCE3_SOURCE5 7 1.3134 - angle_coeff @angle:c3-c2-nh harmonic 84.195 116.210 # SOURCE3_SOURCE5 339 2.4814 - angle_coeff @angle:c3-c2-o harmonic 85.206 122.820 # SOURCE4_SOURCE5 12 1.1220 - angle_coeff @angle:c3-c2-oh harmonic 85.711 115.160 # SOURCE4_SOURCE5 90 2.0675 - angle_coeff @angle:c3-c2-os harmonic 86.117 112.800 # SOURCE4_SOURCE5 148 2.4217 - angle_coeff @angle:c3-c2-p2 harmonic 82.609 122.740 # SOURCE3 2 - angle_coeff @angle:c3-c2-s harmonic 64.740 115.440 # SOURCE3 2 0.0115 - angle_coeff @angle:c3-c2-ss harmonic 63.539 119.660 # SOURCE4_SOURCE5 137 2.1299 - angle_coeff @angle:ca-c2-ca harmonic 70.080 117.880 # SOURCE3 1 - angle_coeff @angle:ca-c2-hc harmonic 48.375 123.300 # SOURCE3 1 - angle_coeff @angle:c-c2-c2 harmonic 69.891 120.700 # SOURCE3 1 - angle_coeff @angle:c-c2-c3 harmonic 65.889 119.700 # SOURCE3 1 - angle_coeff @angle:c-c2-c harmonic 68.722 118.880 # SOURCE3 1 - angle_coeff @angle:cc-c2-h4 harmonic 49.786 119.850 # SOURCE4_SOURCE5 23 0.5829 - angle_coeff @angle:cc-c2-ha harmonic 50.004 118.750 # SOURCE3_SOURCE5 72 1.1667 - angle_coeff @angle:cc-c2-nh harmonic 86.562 123.120 # SOURCE4_SOURCE5 27 1.0384 - angle_coeff @angle:cc-c2-o harmonic 91.352 123.590 # SOURCE4_SOURCE5 12 0.0560 - angle_coeff @angle:cd-c2-ha harmonic 50.004 118.750 # SOURCE3_SOURCE5 72 1.1667 - angle_coeff @angle:ce-c2-cl harmonic 72.107 123.470 # SOURCE4_SOURCE5 41 0.8440 - angle_coeff @angle:ce-c2-h4 harmonic 49.654 122.310 # SOURCE4_SOURCE5 220 1.5462 - angle_coeff @angle:ce-c2-ha harmonic 50.024 120.450 # SOURCE3_SOURCE5 2139 1.1520 - angle_coeff @angle:ce-c2-na harmonic 86.108 124.170 # SOURCE4_SOURCE5 12 1.9766 - angle_coeff @angle:ce-c2-nh harmonic 87.822 120.710 # SOURCE4_SOURCE5 243 2.3407 - angle_coeff @angle:ce-c2-no harmonic 86.097 119.650 # SOURCE4_SOURCE5 10 0.9817 - angle_coeff @angle:ce-c2-o harmonic 91.992 123.370 # SOURCE4_SOURCE5 14 0.7592 - angle_coeff @angle:ce-c2-oh harmonic 88.571 123.130 # SOURCE4_SOURCE5 104 1.7734 - angle_coeff @angle:ce-c2-os harmonic 87.995 122.800 # SOURCE4_SOURCE5 149 2.3406 - angle_coeff @angle:cf-c2-ha harmonic 50.024 120.450 # SOURCE3_SOURCE5 2017 1.1895 - angle_coeff @angle:c-c2-ha harmonic 48.160 121.330 # SOURCE3 4 0.2462 - angle_coeff @angle:c-c2-hc harmonic 48.494 119.700 # SOURCE3 1 - angle_coeff @angle:cl-c2-cl harmonic 82.957 114.340 # SOURCE4_SOURCE5 29 0.6417 - angle_coeff @angle:cl-c2-h4 harmonic 49.503 113.540 # SOURCE4_SOURCE5 33 0.7337 - angle_coeff @angle:cl-c2-ha harmonic 49.579 113.200 # SOURCE3 1 - angle_coeff @angle:cx-c2-ha harmonic 47.006 116.150 # SOURCE4_SOURCE5 64 0.8729 - angle_coeff @angle:f-c2-f harmonic 120.199 111.640 # SOURCE2_SOURCE5 12 0.8567 - angle_coeff @angle:f-c2-ha harmonic 66.780 110.000 # SOURCE2 1 - angle_coeff @angle:h4-c2-n2 harmonic 64.810 120.990 # SOURCE4_SOURCE5 77 1.9305 - angle_coeff @angle:h4-c2-n harmonic 62.621 113.440 # SOURCE4_SOURCE5 78 1.0580 - angle_coeff @angle:h4-c2-na harmonic 62.675 112.970 # SOURCE4_SOURCE5 27 0.6876 - angle_coeff @angle:h4-c2-ne harmonic 64.858 119.510 # SOURCE4_SOURCE5 52 1.6395 - angle_coeff @angle:h4-c2-nh harmonic 62.613 115.080 # SOURCE4_SOURCE5 109 1.1974 - angle_coeff @angle:h4-c2-no harmonic 60.883 113.380 # SOURCE4_SOURCE5 20 0.1373 - angle_coeff @angle:h4-c2-os harmonic 63.989 113.730 # SOURCE3_SOURCE5 89 1.3113 - angle_coeff @angle:h4-c2-ss harmonic 43.595 116.670 # SOURCE3_SOURCE5 49 1.4612 - angle_coeff @angle:h5-c2-n2 harmonic 64.543 121.700 # SOURCE4_SOURCE5 71 2.1538 - angle_coeff @angle:h5-c2-na harmonic 59.208 126.390 # SOURCE3 4 0.3299 - angle_coeff @angle:h5-c2-ne harmonic 64.691 119.850 # SOURCE4_SOURCE5 44 1.3576 - angle_coeff @angle:h5-c2-nh harmonic 62.882 113.910 # SOURCE4_SOURCE5 119 0.8516 - angle_coeff @angle:ha-c2-ha harmonic 37.684 116.900 # SOURCE3_SOURCE5 1456 0.6313 - angle_coeff @angle:ha-c2-n1 harmonic 63.987 120.760 # SOURCE3 8 0.6632 - angle_coeff @angle:ha-c2-n2 harmonic 64.911 120.540 # SOURCE3 92 1.4571 - angle_coeff @angle:ha-c2-n3 harmonic 64.744 113.540 # SOURCE3 1 - angle_coeff @angle:ha-c2-n harmonic 62.620 113.400 # SOURCE3 4 1.2182 - angle_coeff @angle:ha-c2-na harmonic 62.816 112.420 # SOURCE3 8 0.6507 - angle_coeff @angle:ha-c2-ne harmonic 64.391 121.180 # SOURCE3 68 0.6824 - angle_coeff @angle:ha-c2-nf harmonic 64.391 121.180 # SOURCE3 68 - angle_coeff @angle:ha-c2-nh harmonic 62.169 116.680 # SOURCE3 13 2.5734 - angle_coeff @angle:ha-c2-no harmonic 61.209 112.140 # SOURCE3 2 0.0264 - angle_coeff @angle:ha-c2-o harmonic 67.875 117.230 # SOURCE3 2 0.0201 - angle_coeff @angle:ha-c2-oh harmonic 64.058 116.180 # SOURCE3 2 - angle_coeff @angle:ha-c2-os harmonic 64.269 112.690 # SOURCE3 13 2.5851 - angle_coeff @angle:ha-c2-p2 harmonic 57.111 121.480 # SOURCE3 122 0.4329 - angle_coeff @angle:ha-c2-p3 harmonic 53.276 114.310 # SOURCE3 3 - angle_coeff @angle:ha-c2-p4 harmonic 52.849 117.860 # SOURCE3 1 - angle_coeff @angle:ha-c2-p5 harmonic 51.984 116.000 # SOURCE3_SOURCE5 6 0.1220 - angle_coeff @angle:ha-c2-pe harmonic 56.443 121.400 # SOURCE3_SOURCE5 119 0.8904 - angle_coeff @angle:ha-c2-pf harmonic 56.443 121.400 # SOURCE3_SOURCE5 15 1.6416 - angle_coeff @angle:ha-c2-s2 harmonic 46.632 118.740 # SOURCE3 2 - angle_coeff @angle:ha-c2-s4 harmonic 43.223 115.300 # SOURCE3 2 - angle_coeff @angle:ha-c2-s harmonic 43.832 115.700 # SOURCE3 2 - angle_coeff @angle:ha-c2-s6 harmonic 42.982 116.600 # SOURCE3 2 - angle_coeff @angle:ha-c2-sh harmonic 43.327 111.740 # SOURCE3 1 - angle_coeff @angle:ha-c2-ss harmonic 43.588 116.720 # SOURCE3 7 2.7543 - angle_coeff @angle:hc-c2-hc harmonic 37.394 118.920 # SOURCE3 1 - angle_coeff @angle:hc-c2-n2 harmonic 64.965 120.400 # SOURCE3 1 - angle_coeff @angle:hc-c2-n harmonic 62.454 114.040 # SOURCE3 1 - angle_coeff @angle:hc-c2-na harmonic 61.038 119.100 # SOURCE3 1 - angle_coeff @angle:hc-c2-nh harmonic 63.084 113.360 # SOURCE3 1 - angle_coeff @angle:hc-c2-no harmonic 61.222 112.120 # SOURCE3 1 - angle_coeff @angle:hc-c2-oh harmonic 64.060 116.220 # SOURCE3 1 - angle_coeff @angle:hc-c2-os harmonic 63.327 116.110 # SOURCE3 1 - angle_coeff @angle:hc-c2-p3 harmonic 52.613 117.190 # SOURCE3 1 - angle_coeff @angle:hc-c2-p5 harmonic 51.195 119.580 # SOURCE3 1 - angle_coeff @angle:hc-c2-s4 harmonic 43.068 116.120 # SOURCE3 1 - angle_coeff @angle:hc-c2-s6 harmonic 43.193 115.450 # SOURCE3 1 - angle_coeff @angle:hc-c2-sh harmonic 42.589 115.630 # SOURCE3 1 - angle_coeff @angle:hc-c2-ss harmonic 43.793 115.620 # SOURCE3 1 - angle_coeff @angle:hx-c2-n4 harmonic 58.717 113.030 # SOURCE3 3 0.3873 - angle_coeff @angle:i-c2-i harmonic 66.122 117.940 # SOURCE3 1 - angle_coeff @angle:n1-c2-n1 harmonic 113.528 124.150 # HF/6-31G* 1 - angle_coeff @angle:n2-c2-n2 harmonic 120.816 113.820 # SOURCE3 1 - angle_coeff @angle:n2-c2-n4 harmonic 109.745 112.970 # SOURCE4_SOURCE5 13 0.4034 - angle_coeff @angle:n2-c2-na harmonic 110.312 123.620 # SOURCE3 1 - angle_coeff @angle:n2-c2-nh harmonic 110.708 124.270 # SOURCE3 12 2.4114 - angle_coeff @angle:n2-c2-oh harmonic 114.021 122.080 # SOURCE3 1 - angle_coeff @angle:n2-c2-os harmonic 114.100 119.780 # SOURCE4_SOURCE5 55 1.3881 - angle_coeff @angle:n2-c2-ss harmonic 79.299 129.770 # SOURCE3 1 - angle_coeff @angle:n3-c2-n3 harmonic 113.269 118.470 # SOURCE3 1 - angle_coeff @angle:n4-c2-n4 harmonic 102.331 113.930 # SOURCE3 1 - angle_coeff @angle:n4-c2-ss harmonic 80.666 116.270 # SOURCE4_SOURCE5 14 2.4226 - angle_coeff @angle:na-c2-na harmonic 112.735 109.330 # SOURCE3 3 3.0187 - angle_coeff @angle:ne-c2-nh harmonic 110.728 123.460 # CORR_SOURCE5 241 2.3941 - angle_coeff @angle:ne-c2-os harmonic 114.213 118.760 # SOURCE4 5 0.3382 - angle_coeff @angle:ne-c2-ss harmonic 82.205 120.510 # SOURCE4_SOURCE5 32 2.1160 - angle_coeff @angle:nf-c2-nh harmonic 110.728 123.460 # CORR_SOURCE5 241 2.3941 - angle_coeff @angle:nh-c2-nh harmonic 112.122 112.820 # SOURCE4_SOURCE5 689 1.9577 - angle_coeff @angle:nh-c2-oh harmonic 111.944 117.110 # SOURCE4_SOURCE5 15 0.8639 - angle_coeff @angle:nh-c2-os harmonic 112.490 114.300 # SOURCE4_SOURCE5 50 1.3395 - angle_coeff @angle:nh-c2-ss harmonic 84.343 111.550 # SOURCE4 37 1.1778 - angle_coeff @angle:n-c2-n2 harmonic 110.772 122.820 # SOURCE3_SOURCE5 46 2.2661 - angle_coeff @angle:n-c2-n harmonic 110.943 113.230 # SOURCE3 1 - angle_coeff @angle:n-c2-na harmonic 114.893 105.420 # SOURCE3 1 - angle_coeff @angle:n-c2-ne harmonic 109.323 125.340 # SOURCE4_SOURCE5 25 1.6082 - angle_coeff @angle:n-c2-nh harmonic 113.384 109.350 # SOURCE4_SOURCE5 61 1.6924 - angle_coeff @angle:no-c2-no harmonic 106.896 113.900 # SOURCE3 1 - angle_coeff @angle:n-c2-ss harmonic 84.310 111.190 # SOURCE4_SOURCE5 24 0.6195 - angle_coeff @angle:oh-c2-oh harmonic 115.431 114.330 # SOURCE3 1 - angle_coeff @angle:o-c2-o harmonic 122.282 121.690 # SOURCE3 1 - angle_coeff @angle:o-c2-oh harmonic 116.614 121.230 # SOURCE4_SOURCE5 12 0.0958 - angle_coeff @angle:o-c2-s harmonic 80.412 127.680 # SOURCE3 2 0.0547 - angle_coeff @angle:os-c2-os harmonic 113.284 115.050 # SOURCE3_SOURCE5 6 1.2203 - angle_coeff @angle:p2-c2-p2 harmonic 106.670 129.800 # SOURCE3 1 - angle_coeff @angle:p3-c2-p3 harmonic 102.865 115.540 # SOURCE3 1 - angle_coeff @angle:p5-c2-p5 harmonic 98.628 121.850 # SOURCE3 1 - angle_coeff @angle:s4-c2-s4 harmonic 63.778 120.320 # SOURCE3 1 - angle_coeff @angle:s4-c2-s6 harmonic 63.877 119.950 # SOURCE3 1 - angle_coeff @angle:s6-c2-s6 harmonic 63.871 119.970 # SOURCE3 1 - angle_coeff @angle:sh-c2-sh harmonic 65.736 110.480 # SOURCE3 1 - angle_coeff @angle:sh-c2-ss harmonic 64.466 117.820 # SOURCE3 1 - angle_coeff @angle:s-c2-s harmonic 64.374 121.670 # SOURCE3 1 - angle_coeff @angle:ss-c2-ss harmonic 65.740 116.400 # SOURCE3_SOURCE5 22 2.3993 - angle_coeff @angle:br-c3-br harmonic 67.612 109.740 # SOURCE4_SOURCE5 24 0.9971 - angle_coeff @angle:br-c3-c1 harmonic 63.834 111.800 # SOURCE2 3 0.2160 - angle_coeff @angle:br-c3-c3 harmonic 63.860 110.010 # SOURCE3_SOURCE5 216 1.1568 - angle_coeff @angle:br-c3-c harmonic 64.284 108.920 # SOURCE4_SOURCE5 35 2.3703 - angle_coeff @angle:br-c3-h1 harmonic 42.433 105.070 # SOURCE3_SOURCE5 175 0.8275 - angle_coeff @angle:br-c3-h2 harmonic 42.082 106.800 # SOURCE4_SOURCE5 25 0.8044 - angle_coeff @angle:br-c3-hc harmonic 42.147 106.500 # SOURCE3 1 - angle_coeff @angle:c1-c3-c1 harmonic 68.433 110.110 # SOURCE2_SOURCE5 11 0.3454 - angle_coeff @angle:c1-c3-c2 harmonic 67.184 110.920 # SOURCE4_SOURCE5 35 0.5903 - angle_coeff @angle:c1-c3-c3 harmonic 66.276 111.710 # SOURCE4_SOURCE5 624 1.1320 - angle_coeff @angle:c1-c3-ca harmonic 67.047 110.890 # SOURCE4_SOURCE5 78 1.1306 - angle_coeff @angle:c1-c3-cc harmonic 66.403 114.190 # CORR_SOURCE5 15 0.1283 - angle_coeff @angle:c1-c3-cd harmonic 66.403 114.190 # CORR_SOURCE5 15 0.1283 - angle_coeff @angle:c1-c3-cl harmonic 72.363 110.630 # SOURCE2 3 1.2257 - angle_coeff @angle:c1-c3-h1 harmonic 48.917 109.240 # SOURCE4_SOURCE5 436 0.5758 - angle_coeff @angle:c1-c3-hc harmonic 48.879 109.410 # SOURCE3_SOURCE5 495 0.5104 - angle_coeff @angle:c1-c3-hx harmonic 48.339 112.040 # SOURCE4_SOURCE5 52 0.3815 - angle_coeff @angle:c1-c3-n3 harmonic 84.763 112.730 # SOURCE4_SOURCE5 99 0.7675 - angle_coeff @angle:c1-c3-n4 harmonic 83.658 112.060 # SOURCE4_SOURCE5 25 0.5395 - angle_coeff @angle:c1-c3-n harmonic 84.975 112.380 # SOURCE4_SOURCE5 55 0.9540 - angle_coeff @angle:c1-c3-nh harmonic 84.843 112.570 # SOURCE4_SOURCE5 21 0.9525 - angle_coeff @angle:c1-c3-oh harmonic 87.220 109.440 # SOURCE4_SOURCE5 127 0.9878 - angle_coeff @angle:c1-c3-os harmonic 87.159 109.000 # SOURCE4_SOURCE5 87 0.9531 - angle_coeff @angle:c2-c3-c2 harmonic 65.947 112.000 # SOURCE4_SOURCE5 453 0.8153 - angle_coeff @angle:c2-c3-c3 harmonic 65.459 111.560 # SOURCE4_SOURCE5 9345 1.7373 - angle_coeff @angle:c2-c3-ca harmonic 65.670 112.490 # SOURCE4_SOURCE5 475 1.6791 - angle_coeff @angle:c2-c3-cc harmonic 66.148 111.910 # CORR_SOURCE5 65 1.7402 - angle_coeff @angle:c2-c3-cd harmonic 66.148 111.910 # CORR_SOURCE5 65 1.7402 - angle_coeff @angle:c2-c3-ce harmonic 65.863 111.810 # CORR_SOURCE5 85 1.8411 - angle_coeff @angle:c2-c3-cf harmonic 65.867 111.810 # CORR_SOURCE5 85 1.8411 - angle_coeff @angle:c2-c3-cl harmonic 71.864 110.510 # SOURCE4_SOURCE5 60 1.4762 - angle_coeff @angle:c2-c3-cx harmonic 65.673 112.270 # SOURCE4_SOURCE5 76 1.2985 - angle_coeff @angle:c2-c3-cy harmonic 68.713 101.630 # SOURCE4_SOURCE5 164 1.0542 - angle_coeff @angle:c2-c3-f harmonic 88.392 110.760 # SOURCE4_SOURCE5 69 0.5776 - angle_coeff @angle:c2-c3-h1 harmonic 47.561 109.960 # SOURCE3_SOURCE5 2169 0.9645 - angle_coeff @angle:c2-c3-h2 harmonic 47.195 111.690 # SOURCE4_SOURCE5 49 0.9061 - angle_coeff @angle:c2-c3-hc harmonic 47.475 110.360 # SOURCE3_SOURCE5 11033 0.8531 - angle_coeff @angle:c2-c3-hx harmonic 47.293 111.340 # SOURCE4_SOURCE5 56 0.8089 - angle_coeff @angle:c2-c3-n2 harmonic 85.005 108.720 # SOURCE4_SOURCE5 36 1.3485 - angle_coeff @angle:c2-c3-n3 harmonic 84.006 111.420 # SOURCE4_SOURCE5 447 1.5436 - angle_coeff @angle:c2-c3-n harmonic 84.129 111.290 # SOURCE4_SOURCE5 180 1.8899 - angle_coeff @angle:c2-c3-na harmonic 83.365 113.270 # SOURCE4_SOURCE5 78 1.2929 - angle_coeff @angle:c2-c3-nh harmonic 84.408 110.410 # SOURCE4_SOURCE5 134 1.7670 - angle_coeff @angle:c2-c3-oh harmonic 85.495 110.350 # SOURCE4_SOURCE5 793 1.4429 - angle_coeff @angle:c2-c3-os harmonic 85.982 108.560 # SOURCE4_SOURCE5 763 1.7474 - angle_coeff @angle:c2-c3-s4 harmonic 63.867 109.890 # SOURCE4_SOURCE5 19 0.8365 - angle_coeff @angle:c2-c3-ss harmonic 65.117 104.970 # SOURCE3 2 2.2248 - angle_coeff @angle:c3-c3-c3 harmonic 64.888 111.510 # SOURCE3_SOURCE5 61999 1.8007 - angle_coeff @angle:c3-c3-ca harmonic 65.183 112.070 # SOURCE4_SOURCE5 11982 1.5875 - angle_coeff @angle:c3-c3-cc harmonic 65.515 111.930 # CORR_SOURCE5 2280 1.5614 - angle_coeff @angle:c3-c3-cd harmonic 65.515 111.930 # CORR_SOURCE5 2280 1.5614 - angle_coeff @angle:c3-c3-ce harmonic 65.514 110.920 # CORR_SOURCE5 1159 1.8552 - angle_coeff @angle:c3-c3-cf harmonic 65.518 110.920 # CORR_SOURCE5 1159 1.8552 - angle_coeff @angle:c3-c3-cl harmonic 71.515 110.410 # SOURCE3_SOURCE5 824 0.9824 - angle_coeff @angle:c3-c3-cx harmonic 65.198 111.820 # SOURCE4 179 2.4814 - angle_coeff @angle:c3-c3-cy harmonic 64.751 112.390 # SOURCE3_SOURCE5 322 1.3623 - angle_coeff @angle:c3-c3-f harmonic 87.947 109.240 # SOURCE3_SOURCE5 785 1.1106 - angle_coeff @angle:c3-c3-h1 harmonic 46.868 109.560 # SOURCE3_SOURCE5 55294 0.8125 - angle_coeff @angle:c3-c3-h2 harmonic 46.730 110.220 # SOURCE3_SOURCE5 1083 0.9457 - angle_coeff @angle:c3-c3-hc harmonic 46.816 109.800 # SOURCE3_SOURCE5 179054 0.7972 - angle_coeff @angle:c3-c3-hx harmonic 46.677 110.560 # SOURCE3_SOURCE5 1758 0.9658 - angle_coeff @angle:c3-c3-i harmonic 60.771 111.150 # SOURCE3_SOURCE5 48 1.3033 - angle_coeff @angle:c3-c3-n1 harmonic 84.875 108.980 # SOURCE4_SOURCE5 20 0.8416 - angle_coeff @angle:c3-c3-n2 harmonic 84.123 108.800 # SOURCE3_SOURCE5 665 2.1214 - angle_coeff @angle:c3-c3-n3 harmonic 83.305 111.040 # SOURCE3_SOURCE5 12086 1.5519 - angle_coeff @angle:c3-c3-n4 harmonic 80.976 114.210 # SOURCE4_SOURCE5 1537 2.4293 - angle_coeff @angle:c3-c3-n harmonic 83.161 111.610 # SOURCE3_SOURCE5 3543 1.6672 - angle_coeff @angle:c3-c3-na harmonic 82.668 112.880 # SOURCE4_SOURCE5 1677 1.4742 - angle_coeff @angle:c3-c3-nh harmonic 83.541 110.460 # SOURCE4_SOURCE5 3983 1.4189 - angle_coeff @angle:c3-c3-no harmonic 82.142 109.410 # SOURCE4_SOURCE5 111 1.3831 - angle_coeff @angle:c3-c3-o harmonic 85.929 113.010 # SOURCE4_SOURCE5 31 1.2728 - angle_coeff @angle:c3-c3-oh harmonic 84.642 110.190 # SOURCE3_SOURCE5 10188 1.4761 - angle_coeff @angle:c3-c3-os harmonic 85.306 107.970 # SOURCE3_SOURCE5 11384 1.3754 - angle_coeff @angle:c3-c3-p3 harmonic 79.425 113.360 # SOURCE4_SOURCE5 47 0.9033 - angle_coeff @angle:c3-c3-p5 harmonic 80.490 112.020 # SOURCE4_SOURCE5 346 1.5599 - angle_coeff @angle:c3-c3-s4 harmonic 63.481 110.120 # SOURCE4_SOURCE5 117 0.9869 - angle_coeff @angle:c3-c3-s6 harmonic 64.024 110.220 # SOURCE4_SOURCE5 420 1.6420 - angle_coeff @angle:c3-c3-sh harmonic 62.313 113.130 # SOURCE4_SOURCE5 226 1.3868 - angle_coeff @angle:c3-c3-ss harmonic 63.222 110.270 # SOURCE3_SOURCE5 1315 1.5441 - angle_coeff @angle:c3-c3-sy harmonic 64.081 109.920 # SOURCE4_SOURCE5 62 0.8825 - angle_coeff @angle:ca-c3-ca harmonic 65.611 112.240 # SOURCE4_SOURCE5 1062 1.7394 - angle_coeff @angle:ca-c3-cc harmonic 65.728 112.880 # CORR_SOURCE5 146 1.4369 - angle_coeff @angle:ca-c3-cd harmonic 65.728 112.880 # CORR_SOURCE5 146 1.4369 - angle_coeff @angle:ca-c3-ce harmonic 65.614 112.210 # SOURCE4_SOURCE5 144 1.2359 - angle_coeff @angle:ca-c3-cl harmonic 71.631 110.980 # SOURCE4_SOURCE5 62 0.7657 - angle_coeff @angle:ca-c3-cx harmonic 65.472 112.510 # SOURCE4_SOURCE5 24 2.0281 - angle_coeff @angle:ca-c3-f harmonic 87.765 111.770 # SOURCE4_SOURCE5 1080 0.3344 - angle_coeff @angle:ca-c3-h1 harmonic 47.477 109.560 # SOURCE3_SOURCE5 3349 0.8812 - angle_coeff @angle:ca-c3-h2 harmonic 47.451 109.700 # SOURCE4_SOURCE5 86 1.1507 - angle_coeff @angle:ca-c3-hc harmonic 47.281 110.470 # SOURCE3_SOURCE5 13973 0.8325 - angle_coeff @angle:ca-c3-hx harmonic 47.099 111.450 # SOURCE4_SOURCE5 113 0.5046 - angle_coeff @angle:ca-c3-n2 harmonic 83.424 112.390 # SOURCE4_SOURCE5 58 1.2061 - angle_coeff @angle:ca-c3-n3 harmonic 83.546 112.160 # SOURCE4_SOURCE5 1125 1.2435 - angle_coeff @angle:ca-c3-n4 harmonic 81.721 113.800 # SOURCE4_SOURCE5 79 2.4049 - angle_coeff @angle:ca-c3-n harmonic 83.537 112.380 # SOURCE4_SOURCE5 512 1.5411 - angle_coeff @angle:ca-c3-na harmonic 83.330 112.870 # SOURCE4_SOURCE5 240 1.5673 - angle_coeff @angle:ca-c3-nc harmonic 85.966 106.510 # SOURCE3 1 - angle_coeff @angle:ca-c3-nd harmonic 85.966 106.510 # SOURCE3 1 - angle_coeff @angle:ca-c3-nh harmonic 83.853 111.390 # SOURCE4_SOURCE5 349 0.9955 - angle_coeff @angle:ca-c3-oh harmonic 85.192 110.620 # SOURCE4_SOURCE5 1007 1.2078 - angle_coeff @angle:ca-c3-os harmonic 85.631 108.950 # SOURCE4_SOURCE5 1123 1.1238 - angle_coeff @angle:ca-c3-p5 harmonic 80.237 113.600 # SOURCE4_SOURCE5 41 1.4171 - angle_coeff @angle:ca-c3-s6 harmonic 63.909 111.540 # SOURCE4_SOURCE5 38 1.2112 - angle_coeff @angle:ca-c3-ss harmonic 63.252 111.020 # SOURCE4_SOURCE5 226 1.6105 - angle_coeff @angle:ca-c3-sx harmonic 63.255 110.780 # SOURCE4_SOURCE5 40 0.6145 - angle_coeff @angle:c-c3-c1 harmonic 66.399 112.380 # SOURCE4_SOURCE5 32 1.1114 - angle_coeff @angle:c-c3-c2 harmonic 65.824 111.330 # SOURCE4_SOURCE5 282 2.0882 - angle_coeff @angle:c-c3-c3 harmonic 65.307 111.040 # SOURCE3_SOURCE5 8161 1.7693 - angle_coeff @angle:c-c3-c harmonic 65.424 111.630 # SOURCE4_SOURCE5 409 2.2030 - angle_coeff @angle:c-c3-ca harmonic 65.788 111.010 # SOURCE4_SOURCE5 1282 1.7239 - angle_coeff @angle:c-c3-cc harmonic 65.455 113.170 # CORR_SOURCE5 164 1.3730 - angle_coeff @angle:cc-c3-cc harmonic 66.183 112.390 # CORR_SOURCE5 14 0.8688 - angle_coeff @angle:cc-c3-cd harmonic 66.037 112.890 # SOURCE3_SOURCE5 10 1.0674 - angle_coeff @angle:cc-c3-cx harmonic 65.894 112.100 # SOURCE4_SOURCE5 12 1.5999 - angle_coeff @angle:c-c3-cd harmonic 65.455 113.170 # CORR_SOURCE5 164 1.3730 - angle_coeff @angle:c-c3-ce harmonic 65.523 111.890 # SOURCE4_SOURCE5 75 1.6968 - angle_coeff @angle:cc-c3-f harmonic 88.472 111.310 # CORR_SOURCE5 105 0.4710 - angle_coeff @angle:cc-c3-h1 harmonic 47.855 109.640 # SOURCE3_SOURCE5 1145 0.8896 - angle_coeff @angle:cc-c3-hc harmonic 47.671 110.490 # SOURCE3_SOURCE5 6781 0.7714 - angle_coeff @angle:cc-c3-hx harmonic 47.588 111.010 # SOURCE4_SOURCE5 19 0.7303 - angle_coeff @angle:c-c3-cl harmonic 71.700 110.410 # SOURCE4_SOURCE5 146 1.5057 - angle_coeff @angle:cc-c3-n2 harmonic 84.630 110.310 # SOURCE4_SOURCE5 32 0.5465 - angle_coeff @angle:cc-c3-n3 harmonic 84.370 111.090 # CORR_SOURCE5 192 1.4026 - angle_coeff @angle:cc-c3-n4 harmonic 81.467 115.580 # SOURCE4_SOURCE5 12 1.1723 - angle_coeff @angle:cc-c3-n harmonic 84.192 111.760 # CORR_SOURCE5 51 1.5321 - angle_coeff @angle:cc-c3-na harmonic 83.647 113.150 # SOURCE4_SOURCE5 18 0.7152 - angle_coeff @angle:cc-c3-nc harmonic 86.190 107.040 # SOURCE3 2 - angle_coeff @angle:cc-c3-nh harmonic 83.918 112.340 # CORR_SOURCE5 25 1.8212 - angle_coeff @angle:cc-c3-oh harmonic 85.441 111.160 # CORR_SOURCE5 187 1.3741 - angle_coeff @angle:cc-c3-os harmonic 86.104 108.900 # CORR_SOURCE5 213 1.1488 - angle_coeff @angle:cc-c3-p5 harmonic 79.513 116.230 # SOURCE4_SOURCE5 12 0.7766 - angle_coeff @angle:cc-c3-sh harmonic 62.454 114.020 # SOURCE3 1 - angle_coeff @angle:cc-c3-ss harmonic 63.363 111.160 # CORR_SOURCE5 65 0.8483 - angle_coeff @angle:c-c3-cx harmonic 65.687 111.150 # SOURCE4_SOURCE5 48 1.8520 - angle_coeff @angle:cd-c3-cd harmonic 66.183 112.390 # CORR_SOURCE5 14 0.8688 - angle_coeff @angle:cd-c3-f harmonic 88.472 111.310 # CORR_SOURCE5 105 0.4710 - angle_coeff @angle:cd-c3-h1 harmonic 47.855 109.640 # SOURCE3_SOURCE5 1145 0.8896 - angle_coeff @angle:cd-c3-hc harmonic 47.671 110.490 # SOURCE3_SOURCE5 6781 0.7714 - angle_coeff @angle:cd-c3-n3 harmonic 84.370 111.090 # CORR_SOURCE5 192 1.4026 - angle_coeff @angle:cd-c3-n harmonic 84.192 111.760 # CORR_SOURCE5 51 1.5321 - angle_coeff @angle:cd-c3-nd harmonic 86.190 107.040 # SOURCE3 2 - angle_coeff @angle:cd-c3-nh harmonic 83.918 112.340 # CORR_SOURCE5 25 1.8212 - angle_coeff @angle:cd-c3-oh harmonic 85.441 111.160 # CORR_SOURCE5 187 1.3741 - angle_coeff @angle:cd-c3-os harmonic 86.104 108.900 # CORR_SOURCE5 213 1.1488 - angle_coeff @angle:cd-c3-sh harmonic 62.454 114.020 # SOURCE3 1 - angle_coeff @angle:cd-c3-ss harmonic 63.363 111.160 # CORR_SOURCE5 65 0.8483 - angle_coeff @angle:ce-c3-ce harmonic 65.825 111.470 # SOURCE4_SOURCE5 53 0.5207 - angle_coeff @angle:ce-c3-cy harmonic 68.161 102.860 # CORR_SOURCE5 72 0.2321 - angle_coeff @angle:ce-c3-h1 harmonic 47.473 109.540 # CORR_SOURCE5 252 0.8257 - angle_coeff @angle:ce-c3-hc harmonic 47.247 110.590 # SOURCE3_SOURCE5 2438 0.7216 - angle_coeff @angle:ce-c3-n3 harmonic 83.687 111.760 # CORR_SOURCE5 83 0.9878 - angle_coeff @angle:ce-c3-n harmonic 84.343 110.220 # SOURCE4_SOURCE5 16 1.1101 - angle_coeff @angle:ce-c3-oh harmonic 84.964 111.190 # SOURCE4_SOURCE5 74 1.5577 - angle_coeff @angle:ce-c3-os harmonic 85.406 109.500 # SOURCE4_SOURCE5 71 1.9041 - angle_coeff @angle:ce-c3-ss harmonic 63.335 110.720 # SOURCE4_SOURCE5 19 1.8179 - angle_coeff @angle:c-c3-f harmonic 88.148 110.000 # SOURCE4_SOURCE5 101 0.9951 - angle_coeff @angle:cf-c3-cy harmonic 68.165 102.860 # CORR_SOURCE5 72 0.2321 - angle_coeff @angle:cf-c3-h1 harmonic 47.479 109.540 # CORR_SOURCE5 252 0.8257 - angle_coeff @angle:cf-c3-hc harmonic 47.253 110.590 # SOURCE3_SOURCE5 2411 0.7279 - angle_coeff @angle:cf-c3-n3 harmonic 83.693 111.760 # CORR_SOURCE5 83 0.9878 - angle_coeff @angle:c-c3-h1 harmonic 47.531 108.220 # SOURCE3_SOURCE5 3484 0.9857 - angle_coeff @angle:c-c3-h2 harmonic 47.215 109.690 # SOURCE4_SOURCE5 100 1.0452 - angle_coeff @angle:c-c3-hc harmonic 47.411 108.770 # SOURCE3_SOURCE5 11750 0.9577 - angle_coeff @angle:c-c3-hx harmonic 47.419 108.850 # SOURCE4_SOURCE5 172 0.8753 - angle_coeff @angle:cl-c3-cl harmonic 81.372 109.330 # SOURCE2_SOURCE5 325 0.5772 - angle_coeff @angle:cl-c3-f harmonic 94.073 109.110 # SOURCE4_SOURCE5 57 0.3048 - angle_coeff @angle:cl-c3-h1 harmonic 48.859 106.780 # SOURCE3_SOURCE5 860 0.4999 - angle_coeff @angle:cl-c3-h2 harmonic 48.808 106.990 # SOURCE4_SOURCE5 147 0.6435 - angle_coeff @angle:cl-c3-hc harmonic 48.661 107.650 # SOURCE2 2 2.2500 - angle_coeff @angle:cl-c3-os harmonic 91.033 110.860 # SOURCE4_SOURCE5 26 1.1129 - angle_coeff @angle:cl-c3-ss harmonic 71.130 112.530 # SOURCE4_SOURCE5 39 1.6937 - angle_coeff @angle:c-c3-n2 harmonic 84.195 109.670 # SOURCE4_SOURCE5 157 1.3668 - angle_coeff @angle:c-c3-n3 harmonic 83.673 111.140 # SOURCE4_SOURCE5 1652 1.6694 - angle_coeff @angle:c-c3-n4 harmonic 82.611 110.730 # SOURCE4_SOURCE5 103 1.8311 - angle_coeff @angle:c-c3-n harmonic 84.540 109.060 # SOURCE3_SOURCE5 905 1.7615 - angle_coeff @angle:c-c3-na harmonic 83.584 111.500 # SOURCE4_SOURCE5 87 1.4027 - angle_coeff @angle:c-c3-nh harmonic 84.373 109.350 # SOURCE4_SOURCE5 106 1.8043 - angle_coeff @angle:c-c3-oh harmonic 85.627 108.790 # SOURCE4_SOURCE5 824 1.3178 - angle_coeff @angle:c-c3-os harmonic 85.254 109.210 # SOURCE3_SOURCE5 429 1.7229 - angle_coeff @angle:c-c3-p5 harmonic 81.107 110.850 # SOURCE4_SOURCE5 32 1.9944 - angle_coeff @angle:c-c3-s6 harmonic 64.058 110.670 # SOURCE4_SOURCE5 14 2.0336 - angle_coeff @angle:c-c3-sh harmonic 63.714 108.720 # SOURCE4_SOURCE5 31 0.7714 - angle_coeff @angle:c-c3-ss harmonic 63.788 108.840 # SOURCE3_SOURCE5 149 1.5563 - angle_coeff @angle:cx-c3-cx harmonic 65.100 113.590 # SOURCE4_SOURCE5 27 1.6971 - angle_coeff @angle:cx-c3-h1 harmonic 47.373 109.680 # SOURCE4_SOURCE5 611 0.9276 - angle_coeff @angle:cx-c3-hc harmonic 47.265 110.180 # SOURCE4_SOURCE5 1366 0.9055 - angle_coeff @angle:cx-c3-hx harmonic 46.751 112.740 # SOURCE4_SOURCE5 30 0.2036 - angle_coeff @angle:cx-c3-n3 harmonic 83.086 113.180 # SOURCE4_SOURCE5 97 1.4360 - angle_coeff @angle:cx-c3-n4 harmonic 86.467 101.460 # SOURCE4_SOURCE5 26 0.1569 - angle_coeff @angle:cx-c3-n harmonic 83.435 112.430 # SOURCE4_SOURCE5 68 0.9548 - angle_coeff @angle:cx-c3-oh harmonic 85.349 109.980 # SOURCE4_SOURCE5 145 1.5821 - angle_coeff @angle:cx-c3-os harmonic 85.968 107.870 # SOURCE4_SOURCE5 126 1.4698 - angle_coeff @angle:cy-c3-h1 harmonic 47.300 108.280 # SOURCE4_SOURCE5 415 1.0438 - angle_coeff @angle:cy-c3-hc harmonic 46.770 110.750 # SOURCE3_SOURCE5 539 0.9100 - angle_coeff @angle:cy-c3-n3 harmonic 82.598 113.410 # SOURCE4_SOURCE5 17 1.2266 - angle_coeff @angle:cy-c3-oh harmonic 84.330 111.490 # SOURCE4_SOURCE5 347 0.5753 - angle_coeff @angle:cy-c3-os harmonic 85.847 107.070 # SOURCE4_SOURCE5 16 1.1669 - angle_coeff @angle:f-c3-f harmonic 121.555 107.360 # SOURCE2_SOURCE5 1178 0.5429 - angle_coeff @angle:f-c3-h1 harmonic 66.869 107.900 # SOURCE3_SOURCE5 181 0.5803 - angle_coeff @angle:f-c3-h2 harmonic 66.607 108.790 # SOURCE3_SOURCE5 66 0.6474 - angle_coeff @angle:f-c3-h3 harmonic 66.233 110.080 # SOURCE4_SOURCE5 45 0.6178 - angle_coeff @angle:f-c3-hc harmonic 66.555 108.920 # SOURCE2 5 3.0534 - angle_coeff @angle:f-c3-n2 harmonic 112.898 110.400 # SOURCE2 3 2.6470 - angle_coeff @angle:f-c3-os harmonic 114.397 110.580 # SOURCE4_SOURCE5 114 1.2792 - angle_coeff @angle:f-c3-p5 harmonic 107.070 107.610 # SOURCE4_SOURCE5 35 1.1282 - angle_coeff @angle:f-c3-s6 harmonic 83.906 109.680 # SOURCE4_SOURCE5 57 0.4273 - angle_coeff @angle:f-c3-ss harmonic 81.883 111.750 # SOURCE4_SOURCE5 38 1.8571 - angle_coeff @angle:h1-c3-h1 harmonic 38.802 108.460 # SOURCE3_SOURCE5 50971 0.8222 - angle_coeff @angle:h1-c3-n1 harmonic 62.841 107.990 # HF/6-31G*_SOURCE5 7 0.3554 - angle_coeff @angle:h1-c3-n2 harmonic 61.133 109.810 # SOURCE3_SOURCE5 957 1.0346 - angle_coeff @angle:h1-c3-n3 harmonic 61.163 109.880 # SOURCE3_SOURCE5 20428 1.2681 - angle_coeff @angle:h1-c3-n harmonic 61.544 108.880 # SOURCE3_SOURCE5 6816 1.0842 - angle_coeff @angle:h1-c3-na harmonic 61.536 108.780 # SOURCE3_SOURCE5 2896 0.9339 - angle_coeff @angle:h1-c3-nc harmonic 61.844 108.570 # SOURCE3 6 0.0764 - angle_coeff @angle:h1-c3-nd harmonic 61.844 108.570 # SOURCE3 6 - angle_coeff @angle:h1-c3-nh harmonic 61.213 109.790 # SOURCE3_SOURCE5 6106 1.0471 - angle_coeff @angle:h1-c3-no harmonic 59.962 105.470 # SOURCE4_SOURCE5 73 0.6459 - angle_coeff @angle:h1-c3-o harmonic 64.637 116.450 # SOURCE3_SOURCE5 25 1.4798 - angle_coeff @angle:h1-c3-oh harmonic 62.540 110.260 # SOURCE3_SOURCE5 7971 1.1355 - angle_coeff @angle:h1-c3-os harmonic 62.377 109.780 # SOURCE3_SOURCE5 19982 1.1092 - angle_coeff @angle:h1-c3-p5 harmonic 54.608 108.270 # SOURCE4_SOURCE5 222 1.1376 - angle_coeff @angle:h1-c3-s4 harmonic 42.850 107.920 # SOURCE3_SOURCE5 496 0.6942 - angle_coeff @angle:h1-c3-s harmonic 41.631 112.370 # SOURCE3_SOURCE5 14 0.4580 - angle_coeff @angle:h1-c3-s6 harmonic 43.600 107.150 # SOURCE3_SOURCE5 1022 0.8992 - angle_coeff @angle:h1-c3-sh harmonic 42.420 108.420 # SOURCE3_SOURCE5 259 1.4350 - angle_coeff @angle:h1-c3-ss harmonic 42.463 108.760 # SOURCE3_SOURCE5 3369 1.0506 - angle_coeff @angle:h1-c3-sx harmonic 42.605 107.700 # SOURCE3_SOURCE5 201 0.7977 - angle_coeff @angle:h1-c3-sy harmonic 43.421 107.880 # SOURCE3_SOURCE5 377 1.1089 - angle_coeff @angle:h2-c3-h2 harmonic 38.523 110.200 # SOURCE3_SOURCE5 677 0.8586 - angle_coeff @angle:h2-c3-i harmonic 39.064 104.990 # SOURCE3 2 - angle_coeff @angle:h2-c3-n2 harmonic 61.031 110.200 # SOURCE3_SOURCE5 69 0.8494 - angle_coeff @angle:h2-c3-n3 harmonic 61.318 109.350 # SOURCE4_SOURCE5 660 0.9086 - angle_coeff @angle:h2-c3-n harmonic 62.008 107.280 # SOURCE4_SOURCE5 692 1.3634 - angle_coeff @angle:h2-c3-na harmonic 61.963 107.310 # SOURCE3_SOURCE5 428 0.9670 - angle_coeff @angle:h2-c3-nc harmonic 61.596 109.470 # SOURCE3 10 0.3133 - angle_coeff @angle:h2-c3-nd harmonic 61.596 109.470 # SOURCE3 10 - angle_coeff @angle:h2-c3-nh harmonic 61.159 110.010 # SOURCE4_SOURCE5 274 1.1061 - angle_coeff @angle:h2-c3-no harmonic 59.186 108.270 # SOURCE3_SOURCE5 13 0.4528 - angle_coeff @angle:h2-c3-o harmonic 66.832 108.970 # SOURCE3 4 - angle_coeff @angle:h2-c3-oh harmonic 62.785 109.430 # SOURCE3_SOURCE5 258 1.6998 - angle_coeff @angle:h2-c3-os harmonic 62.442 109.580 # SOURCE3_SOURCE5 2823 0.6377 - angle_coeff @angle:h2-c3-s4 harmonic 42.969 107.310 # SOURCE3_SOURCE5 29 0.3344 - angle_coeff @angle:h2-c3-s harmonic 42.709 106.750 # SOURCE3 4 - angle_coeff @angle:h2-c3-s6 harmonic 43.728 106.510 # SOURCE4_SOURCE5 67 1.0466 - angle_coeff @angle:h2-c3-sh harmonic 42.525 107.870 # SOURCE3 6 0.4376 - angle_coeff @angle:h2-c3-ss harmonic 42.544 108.330 # SOURCE3_SOURCE5 279 1.1804 - angle_coeff @angle:h3-c3-n3 harmonic 61.502 108.730 # SOURCE4_SOURCE5 32 1.8953 - angle_coeff @angle:h3-c3-nc harmonic 61.634 109.370 # SOURCE3 1 - angle_coeff @angle:h3-c3-nd harmonic 61.634 109.370 # SOURCE3 1 - angle_coeff @angle:h3-c3-nh harmonic 61.116 110.200 # SOURCE4_SOURCE5 11 1.4222 - angle_coeff @angle:h3-c3-os harmonic 61.911 111.510 # SOURCE4_SOURCE5 44 1.4444 - angle_coeff @angle:h3-c3-ss harmonic 42.391 109.090 # SOURCE4_SOURCE5 19 0.8547 - angle_coeff @angle:hc-c3-hc harmonic 38.960 107.580 # SOURCE3_SOURCE5 92717 0.5328 - angle_coeff @angle:hc-c3-i harmonic 39.071 104.990 # SOURCE3 1 - angle_coeff @angle:hc-c3-n2 harmonic 61.220 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-n3 harmonic 61.186 109.800 # SOURCE2 5 2.0070 - angle_coeff @angle:hc-c3-n4 harmonic 60.071 107.900 # SOURCE3 1 - angle_coeff @angle:hc-c3-n harmonic 61.369 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-na harmonic 61.334 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-nh harmonic 60.731 111.540 # SOURCE3 1 - angle_coeff @angle:hc-c3-no harmonic 59.477 107.200 # SOURCE2 1 - angle_coeff @angle:hc-c3-oh harmonic 62.756 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-os harmonic 62.686 108.700 # SOURCE2 13 2.3739 - angle_coeff @angle:hc-c3-p2 harmonic 53.633 110.180 # SOURCE3 25 0.4057 - angle_coeff @angle:hc-c3-p3 harmonic 53.601 109.890 # SOURCE3_SOURCE5 528 0.6740 - angle_coeff @angle:hc-c3-p4 harmonic 54.339 109.450 # SOURCE3_SOURCE5 128 0.4042 - angle_coeff @angle:hc-c3-p5 harmonic 54.567 108.430 # SOURCE3_SOURCE5 513 1.0539 - angle_coeff @angle:hc-c3-px harmonic 54.606 109.700 # SOURCE3_SOURCE5 103 0.3664 - angle_coeff @angle:hc-c3-py harmonic 54.373 109.180 # SOURCE3_SOURCE5 74 0.4506 - angle_coeff @angle:hc-c3-s4 harmonic 42.934 107.500 # SOURCE2 1 - angle_coeff @angle:hc-c3-s6 harmonic 43.388 108.200 # SOURCE3 1 - angle_coeff @angle:hc-c3-sh harmonic 42.529 107.870 # SOURCE2 3 2.0981 - angle_coeff @angle:hc-c3-ss harmonic 42.463 108.760 # SOURCE2 3 1.6891 - angle_coeff @angle:hx-c3-hx harmonic 38.782 109.750 # SOURCE3_SOURCE5 5075 0.8234 - angle_coeff @angle:hx-c3-n4 harmonic 60.076 108.010 # SOURCE3_SOURCE5 6129 1.3658 - angle_coeff @angle:i-c3-i harmonic 66.247 113.120 # SOURCE3 1 - angle_coeff @angle:n1-c3-n1 harmonic 112.470 105.070 # HF/6-31G* 1 - angle_coeff @angle:n2-c3-n2 harmonic 107.595 109.680 # SOURCE3_SOURCE5 6 0.6095 - angle_coeff @angle:n2-c3-nh harmonic 106.900 111.270 # SOURCE4_SOURCE5 19 0.9194 - angle_coeff @angle:n2-c3-oh harmonic 108.058 111.890 # SOURCE4_SOURCE5 31 0.2948 - angle_coeff @angle:n2-c3-os harmonic 108.177 111.040 # SOURCE4_SOURCE5 16 1.7109 - angle_coeff @angle:n3-c3-n3 harmonic 106.945 111.230 # SOURCE4_SOURCE5 123 1.3731 - angle_coeff @angle:n3-c3-nc harmonic 106.282 113.290 # SOURCE3 1 - angle_coeff @angle:n3-c3-nd harmonic 106.282 113.290 # SOURCE3 1 - angle_coeff @angle:n3-c3-nh harmonic 107.270 110.610 # SOURCE4_SOURCE5 58 1.2027 - angle_coeff @angle:n3-c3-oh harmonic 108.693 110.700 # SOURCE4_SOURCE5 52 0.9667 - angle_coeff @angle:n3-c3-os harmonic 109.486 108.510 # SOURCE4_SOURCE5 53 1.7879 - angle_coeff @angle:n3-c3-p5 harmonic 103.225 109.410 # SOURCE4_SOURCE5 26 1.5078 - angle_coeff @angle:n3-c3-ss harmonic 81.202 107.380 # SOURCE4_SOURCE5 50 1.6843 - angle_coeff @angle:n4-c3-n4 harmonic 102.708 113.320 # SOURCE3 1 - angle_coeff @angle:na-c3-na harmonic 106.005 113.490 # SOURCE3 1 - angle_coeff @angle:na-c3-os harmonic 109.296 109.030 # SOURCE4_SOURCE5 495 0.5894 - angle_coeff @angle:nc-c3-nc harmonic 107.885 110.610 # SOURCE3 1 - angle_coeff @angle:nc-c3-nh harmonic 106.714 112.430 # SOURCE3 1 - angle_coeff @angle:nc-c3-os harmonic 106.495 115.410 # SOURCE3 3 1.0288 - angle_coeff @angle:nd-c3-nd harmonic 107.885 110.610 # SOURCE3 1 - angle_coeff @angle:nd-c3-nh harmonic 106.714 112.430 # SOURCE3 1 - angle_coeff @angle:nd-c3-os harmonic 106.495 115.410 # SOURCE3 3 - angle_coeff @angle:nh-c3-nh harmonic 109.672 105.870 # SOURCE3 1 - angle_coeff @angle:nh-c3-oh harmonic 107.958 112.270 # SOURCE4_SOURCE5 43 0.9258 - angle_coeff @angle:nh-c3-os harmonic 109.202 109.130 # SOURCE4_SOURCE5 47 1.3529 - angle_coeff @angle:nh-c3-p5 harmonic 101.809 112.500 # SOURCE4 5 1.7371 - angle_coeff @angle:nh-c3-ss harmonic 80.602 109.010 # SOURCE4_SOURCE5 19 2.2237 - angle_coeff @angle:n-c3-n2 harmonic 106.958 111.310 # SOURCE4_SOURCE5 12 1.5991 - angle_coeff @angle:n-c3-n3 harmonic 107.105 111.110 # SOURCE4_SOURCE5 37 1.6907 - angle_coeff @angle:n-c3-n harmonic 106.473 112.650 # SOURCE3_SOURCE5 30 2.1166 - angle_coeff @angle:n-c3-nh harmonic 108.332 108.660 # SOURCE4_SOURCE5 26 1.9779 - angle_coeff @angle:n-c3-oh harmonic 107.902 112.560 # SOURCE4_SOURCE5 75 1.1310 - angle_coeff @angle:no-c3-no harmonic 105.051 105.180 # SOURCE4_SOURCE5 23 1.9192 - angle_coeff @angle:n-c3-os harmonic 109.285 109.130 # SOURCE4_SOURCE5 432 0.8256 - angle_coeff @angle:n-c3-p5 harmonic 102.749 110.520 # SOURCE4_SOURCE5 12 1.2739 - angle_coeff @angle:oh-c3-oh harmonic 110.720 109.900 # SOURCE4_SOURCE5 20 1.5118 - angle_coeff @angle:oh-c3-os harmonic 110.658 109.380 # SOURCE4_SOURCE5 280 1.2270 - angle_coeff @angle:oh-c3-p5 harmonic 104.174 108.680 # SOURCE4_SOURCE5 77 1.3087 - angle_coeff @angle:oh-c3-sh harmonic 78.616 115.460 # SOURCE3 1 - angle_coeff @angle:o-c3-o harmonic 113.472 122.300 # SOURCE3 1 - angle_coeff @angle:os-c3-os harmonic 110.893 108.290 # SOURCE3_SOURCE5 723 1.0283 - angle_coeff @angle:os-c3-p5 harmonic 104.392 107.990 # SOURCE4_SOURCE5 63 2.0205 - angle_coeff @angle:os-c3-ss harmonic 81.130 108.590 # SOURCE4_SOURCE5 54 1.6231 - angle_coeff @angle:p2-c3-p2 harmonic 104.003 110.480 # SOURCE3 1 - angle_coeff @angle:p3-c3-p3 harmonic 103.975 110.160 # SOURCE3 1 - angle_coeff @angle:p5-c3-p5 harmonic 105.046 110.130 # SOURCE4 33 2.4116 - angle_coeff @angle:p5-c3-ss harmonic 81.364 111.480 # SOURCE4_SOURCE5 12 1.9291 - angle_coeff @angle:s4-c3-s4 harmonic 63.477 112.290 # SOURCE3 2 1.2724 - angle_coeff @angle:s4-c3-s6 harmonic 63.526 113.520 # SOURCE3 1 - angle_coeff @angle:s6-c3-s6 harmonic 64.593 111.220 # SOURCE3_SOURCE5 6 1.7567 - angle_coeff @angle:sh-c3-sh harmonic 61.944 116.260 # SOURCE3 1 - angle_coeff @angle:sh-c3-ss harmonic 63.545 110.730 # SOURCE3 1 - angle_coeff @angle:s-c3-s harmonic 60.088 123.350 # SOURCE3 1 - angle_coeff @angle:ss-c3-ss harmonic 63.417 111.440 # SOURCE4_SOURCE5 66 1.6272 - angle_coeff @angle:br-ca-br harmonic 67.710 117.600 # SOURCE3 1 - angle_coeff @angle:br-ca-ca harmonic 64.160 119.300 # SOURCE3_SOURCE5 640 0.4898 - angle_coeff @angle:c1-ca-c1 harmonic 66.786 120.000 # SOURCE3 1 - angle_coeff @angle:c1-ca-ca harmonic 67.736 120.000 # SOURCE3 1 - angle_coeff @angle:c2-ca-c2 harmonic 69.458 120.000 # SOURCE3 1 - angle_coeff @angle:c2-ca-ca harmonic 68.938 120.600 # SOURCE3 1 - angle_coeff @angle:c3-ca-c2 harmonic 66.051 120.000 # SOURCE3 1 - angle_coeff @angle:c3-ca-c3 harmonic 64.318 116.800 # SOURCE3 1 - angle_coeff @angle:c3-ca-ca harmonic 65.583 120.770 # SOURCE3_SOURCE5 23865 1.2220 - angle_coeff @angle:c3-ca-cp harmonic 65.482 120.630 # CORR 120 - angle_coeff @angle:c3-ca-cq harmonic 65.482 120.630 # CORR 120 - angle_coeff @angle:c3-ca-na harmonic 83.171 118.720 # SOURCE4_SOURCE5 145 1.1124 - angle_coeff @angle:c3-ca-nb harmonic 84.916 116.680 # SOURCE4_SOURCE5 1062 0.9093 - angle_coeff @angle:ca-ca-ca harmonic 68.767 120.020 # SOURCE3_SOURCE5 108055 0.7701 - angle_coeff @angle:ca-ca-cc harmonic 67.122 120.790 # SOURCE3_SOURCE5 2048 2.0941 - angle_coeff @angle:ca-ca-cd harmonic 67.122 120.790 # SOURCE3_SOURCE5 2048 2.0941 - angle_coeff @angle:ca-ca-ce harmonic 66.584 120.820 # SOURCE3_SOURCE5 3962 1.5682 - angle_coeff @angle:ca-ca-cf harmonic 66.584 120.820 # SOURCE3_SOURCE5 3948 1.5732 - angle_coeff @angle:ca-ca-cg harmonic 67.841 120.270 # SOURCE3_SOURCE5 453 0.4194 - angle_coeff @angle:ca-ca-ch harmonic 67.841 120.270 # SOURCE3_SOURCE5 447 0.4218 - angle_coeff @angle:ca-ca-cl harmonic 72.112 119.390 # SOURCE4_SOURCE5 6669 0.5363 - angle_coeff @angle:ca-ca-cp harmonic 68.394 120.690 # CORR_SOURCE5 1915 0.8596 - angle_coeff @angle:ca-ca-cq harmonic 68.394 120.690 # CORR_SOURCE5 1915 0.8596 - angle_coeff @angle:ca-ca-cx harmonic 66.227 120.830 # SOURCE4 71 1.3062 - angle_coeff @angle:ca-ca-cy harmonic 65.564 120.860 # SOURCE4 17 2.0287 - angle_coeff @angle:ca-ca-f harmonic 89.261 118.960 # SOURCE4_SOURCE5 2636 0.3804 - angle_coeff @angle:ca-ca-h4 harmonic 48.561 120.340 # SOURCE3_SOURCE5 2590 0.5568 - angle_coeff @angle:ca-ca-ha harmonic 48.680 119.880 # SOURCE3_SOURCE5 126779 0.4424 - angle_coeff @angle:ca-ca-i harmonic 61.098 119.110 # SOURCE3_SOURCE5 123 0.9416 - angle_coeff @angle:ca-ca-n1 harmonic 88.104 119.780 # HF/6-31G*_SOURCE5 14 0.4655 - angle_coeff @angle:ca-ca-n2 harmonic 89.100 119.570 # SOURCE3 1 - angle_coeff @angle:ca-ca-n4 harmonic 83.650 119.310 # SOURCE3_SOURCE5 63 1.4960 - angle_coeff @angle:ca-ca-n harmonic 85.629 120.190 # SOURCE3_SOURCE5 3041 2.2480 - angle_coeff @angle:ca-ca-na harmonic 87.167 118.340 # SOURCE3 54 3.6168 - angle_coeff @angle:ca-ca-nb harmonic 86.849 122.940 # SOURCE3_SOURCE5 5507 1.1495 - angle_coeff @angle:ca-ca-nc harmonic 87.635 119.720 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-nd harmonic 87.635 119.720 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-ne harmonic 85.610 120.610 # SOURCE3_SOURCE5 349 2.0914 - angle_coeff @angle:ca-ca-nf harmonic 85.610 120.610 # SOURCE3_SOURCE5 349 2.0914 - angle_coeff @angle:ca-ca-nh harmonic 86.163 120.950 # SOURCE3_SOURCE5 4970 1.2168 - angle_coeff @angle:ca-ca-no harmonic 84.250 119.010 # SOURCE3_SOURCE5 854 0.7071 - angle_coeff @angle:ca-ca-o harmonic 89.534 123.260 # SOURCE4_SOURCE5 35 1.2620 - angle_coeff @angle:ca-ca-oh harmonic 87.211 119.900 # SOURCE3_SOURCE5 6384 1.7827 - angle_coeff @angle:ca-ca-os harmonic 87.289 119.200 # SOURCE3 52 0.5240 - angle_coeff @angle:ca-ca-p2 harmonic 81.329 114.360 # SOURCE3 1 - angle_coeff @angle:ca-ca-p3 harmonic 79.908 120.010 # SOURCE3_SOURCE5 24 1.1566 - angle_coeff @angle:ca-ca-p4 harmonic 80.525 120.300 # SOURCE3 1 - angle_coeff @angle:ca-ca-p5 harmonic 80.938 120.240 # SOURCE4_SOURCE5 15 0.0746 - angle_coeff @angle:ca-ca-pe harmonic 79.643 120.450 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-pf harmonic 79.643 120.450 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-px harmonic 79.761 120.530 # SOURCE3 10 0.4509 - angle_coeff @angle:ca-ca-py harmonic 80.172 120.250 # SOURCE3_SOURCE5 75 1.5353 - angle_coeff @angle:ca-ca-s4 harmonic 63.561 119.150 # SOURCE3 1 - angle_coeff @angle:ca-ca-s6 harmonic 63.822 120.430 # SOURCE4_SOURCE5 89 1.1843 - angle_coeff @angle:ca-ca-s harmonic 64.056 122.550 # SOURCE3 4 - angle_coeff @angle:ca-ca-sh harmonic 63.072 121.780 # SOURCE4_SOURCE5 54 1.3490 - angle_coeff @angle:ca-ca-ss harmonic 63.530 120.060 # SOURCE3_SOURCE5 1341 2.1632 - angle_coeff @angle:ca-ca-sx harmonic 62.473 119.280 # SOURCE3_SOURCE5 140 1.1919 - angle_coeff @angle:ca-ca-sy harmonic 63.407 119.420 # SOURCE3_SOURCE5 1489 0.7572 - angle_coeff @angle:c-ca-c3 harmonic 64.497 118.060 # SOURCE3 1 - angle_coeff @angle:c-ca-c harmonic 64.519 120.000 # SOURCE3 1 - angle_coeff @angle:c-ca-ca harmonic 66.351 120.330 # SOURCE3_SOURCE5 8320 1.9221 - angle_coeff @angle:cc-ca-cp harmonic 66.010 124.300 # SOURCE4_SOURCE5 20 0.6423 - angle_coeff @angle:cc-ca-nb harmonic 86.709 117.750 # CORR_SOURCE5 42 1.7067 - angle_coeff @angle:cd-ca-nb harmonic 86.709 117.750 # CORR_SOURCE5 42 1.7067 - angle_coeff @angle:ce-ca-na harmonic 84.062 119.920 # SOURCE4_SOURCE5 38 0.5659 - angle_coeff @angle:ce-ca-nb harmonic 86.028 117.560 # CORR_SOURCE5 91 0.8492 - angle_coeff @angle:cf-ca-nb harmonic 86.028 117.560 # CORR_SOURCE5 91 0.8492 - angle_coeff @angle:cg-ca-cp harmonic 67.320 121.530 # SOURCE4_SOURCE5 24 0.1831 - angle_coeff @angle:c-ca-ha harmonic 46.900 115.900 # SOURCE3 1 - angle_coeff @angle:cl-ca-cl harmonic 80.510 118.720 # SOURCE3 1 - angle_coeff @angle:cl-ca-cp harmonic 71.726 120.390 # SOURCE4_SOURCE5 52 0.5449 - angle_coeff @angle:cl-ca-nb harmonic 92.329 116.180 # SOURCE4_SOURCE5 152 0.5909 - angle_coeff @angle:c-ca-nb harmonic 85.429 117.780 # SOURCE4_SOURCE5 262 1.1507 - angle_coeff @angle:c-ca-nc harmonic 80.781 130.800 # SOURCE3 1 - angle_coeff @angle:c-ca-nd harmonic 80.781 130.800 # SOURCE3 1 - angle_coeff @angle:cp-ca-f harmonic 88.831 119.420 # SOURCE4_SOURCE5 46 0.2425 - angle_coeff @angle:cp-ca-h4 harmonic 48.404 120.090 # SOURCE4_SOURCE5 62 0.4243 - angle_coeff @angle:cp-ca-ha harmonic 48.475 119.860 # CORR_SOURCE5 1240 0.5472 - angle_coeff @angle:cp-ca-na harmonic 90.665 108.790 # SOURCE4_SOURCE5 514 0.5055 - angle_coeff @angle:cp-ca-nb harmonic 86.369 123.580 # SOURCE4_SOURCE5 129 0.8391 - angle_coeff @angle:cp-ca-nh harmonic 85.714 121.560 # SOURCE4_SOURCE5 30 0.5872 - angle_coeff @angle:cp-ca-oh harmonic 86.623 120.850 # SOURCE4_SOURCE5 41 1.3658 - angle_coeff @angle:cp-ca-ss harmonic 65.950 111.170 # SOURCE4_SOURCE5 24 1.8180 - angle_coeff @angle:cp-ca-sy harmonic 65.646 111.180 # CORR 4 - angle_coeff @angle:cq-ca-ha harmonic 48.475 119.860 # CORR_SOURCE5 1240 0.5472 - angle_coeff @angle:cq-ca-sy harmonic 65.646 111.180 # CORR 4 - angle_coeff @angle:f-ca-f harmonic 116.252 117.500 # SOURCE3 1 - angle_coeff @angle:f-ca-nb harmonic 116.437 114.670 # SOURCE4_SOURCE5 42 0.4295 - angle_coeff @angle:h4-ca-n harmonic 61.444 116.020 # SOURCE3 1 - angle_coeff @angle:h4-ca-na harmonic 62.367 116.320 # SOURCE3_SOURCE5 394 0.4031 - angle_coeff @angle:h4-ca-nb harmonic 64.066 116.030 # SOURCE3_SOURCE5 2217 0.2861 - angle_coeff @angle:h4-ca-nc harmonic 62.978 118.360 # SOURCE3 1 - angle_coeff @angle:h4-ca-nd harmonic 62.978 118.360 # SOURCE3 1 - angle_coeff @angle:h4-ca-os harmonic 64.330 111.150 # SOURCE3 1 - angle_coeff @angle:h4-ca-ss harmonic 42.528 116.190 # SOURCE3 1 - angle_coeff @angle:h5-ca-nb harmonic 64.141 115.820 # SOURCE3_SOURCE5 618 0.3893 - angle_coeff @angle:h5-ca-nc harmonic 62.019 122.110 # SOURCE3 1 - angle_coeff @angle:h5-ca-nd harmonic 62.019 122.110 # SOURCE3 1 - angle_coeff @angle:ha-ca-n2 harmonic 65.427 116.000 # SOURCE2 1 - angle_coeff @angle:ha-ca-p2 harmonic 51.256 122.560 # SOURCE3 1 - angle_coeff @angle:i-ca-i harmonic 67.026 119.280 # SOURCE3 1 - angle_coeff @angle:n1-ca-n1 harmonic 114.391 117.030 # HF/6-31G* 1 - angle_coeff @angle:n2-ca-n2 harmonic 115.741 120.000 # SOURCE3 1 - angle_coeff @angle:n2-ca-na harmonic 112.235 119.600 # SOURCE3 1 - angle_coeff @angle:n4-ca-n4 harmonic 102.984 116.820 # SOURCE3 1 - angle_coeff @angle:na-ca-na harmonic 115.064 107.620 # SOURCE4_SOURCE5 11 0.8382 - angle_coeff @angle:na-ca-nb harmonic 107.575 127.090 # SOURCE4_SOURCE5 708 1.9791 - angle_coeff @angle:na-ca-nh harmonic 109.505 118.660 # SOURCE4_SOURCE5 73 0.9977 - angle_coeff @angle:nb-ca-nb harmonic 109.369 127.260 # SOURCE4_SOURCE5 1586 1.1854 - angle_coeff @angle:nb-ca-nc harmonic 109.175 126.500 # CORR_SOURCE5 33 1.0453 - angle_coeff @angle:nb-ca-nd harmonic 109.175 126.500 # CORR_SOURCE5 33 1.0453 - angle_coeff @angle:nb-ca-nh harmonic 112.063 116.940 # SOURCE4_SOURCE5 2042 0.7868 - angle_coeff @angle:nb-ca-oh harmonic 112.676 117.680 # SOURCE4_SOURCE5 182 0.7979 - angle_coeff @angle:nb-ca-os harmonic 111.458 119.720 # SOURCE4_SOURCE5 194 0.7211 - angle_coeff @angle:nb-ca-sh harmonic 80.990 117.610 # SOURCE4_SOURCE5 35 1.3741 - angle_coeff @angle:nb-ca-ss harmonic 80.595 118.800 # SOURCE4_SOURCE5 111 1.8247 - angle_coeff @angle:nc-ca-nc harmonic 107.717 128.740 # SOURCE3 1 - angle_coeff @angle:nc-ca-nh harmonic 110.670 118.860 # SOURCE3 1 - angle_coeff @angle:nd-ca-nd harmonic 107.717 128.740 # SOURCE3 1 - angle_coeff @angle:nd-ca-nh harmonic 110.670 118.860 # SOURCE3 1 - angle_coeff @angle:nh-ca-nh harmonic 108.376 120.980 # SOURCE3 1 - angle_coeff @angle:n-ca-nc harmonic 107.316 123.860 # SOURCE3 1 - angle_coeff @angle:n-ca-nd harmonic 107.316 123.860 # SOURCE3 1 - angle_coeff @angle:n-ca-nh harmonic 109.547 116.160 # SOURCE3 1 - angle_coeff @angle:no-ca-no harmonic 103.915 117.140 # SOURCE3 1 - angle_coeff @angle:oh-ca-oh harmonic 110.589 120.000 # SOURCE3 1 - angle_coeff @angle:o-ca-o harmonic 118.708 126.820 # SOURCE3 1 - angle_coeff @angle:os-ca-os harmonic 113.107 113.730 # SOURCE3 1 - angle_coeff @angle:p2-ca-p2 harmonic 100.107 121.200 # SOURCE3 1 - angle_coeff @angle:p3-ca-p3 harmonic 100.783 121.460 # SOURCE3 1 - angle_coeff @angle:p5-ca-p5 harmonic 103.117 120.000 # SOURCE3 1 - angle_coeff @angle:s4-ca-s4 harmonic 66.946 105.810 # SOURCE3 1 - angle_coeff @angle:s6-ca-s6 harmonic 67.745 105.810 # SOURCE3 1 - angle_coeff @angle:sh-ca-sh harmonic 63.051 120.240 # SOURCE3 1 - angle_coeff @angle:s-ca-s harmonic 63.293 125.140 # SOURCE3 1 - angle_coeff @angle:ss-ca-ss harmonic 64.440 115.150 # SOURCE3 1 - angle_coeff @angle:br-c-br harmonic 67.692 113.100 # SOURCE3 1 - angle_coeff @angle:br-c-c3 harmonic 64.598 110.740 # SOURCE3 1 - angle_coeff @angle:br-c-o harmonic 78.490 121.460 # SOURCE3 5 1.6264 - angle_coeff @angle:c1-c-c1 harmonic 67.194 115.320 # SOURCE3 1 - angle_coeff @angle:c1-c-o harmonic 87.628 122.340 # SOURCE3 1 - angle_coeff @angle:c2-c-c2 harmonic 69.337 116.780 # SOURCE3 1 - angle_coeff @angle:c2-c-ha harmonic 49.151 115.950 # SOURCE3 1 - angle_coeff @angle:c2-c-o harmonic 91.182 119.120 # SOURCE3 2 - angle_coeff @angle:c2-c-s harmonic 66.780 119.160 # SOURCE3 2 - angle_coeff @angle:c3-c-c3 harmonic 64.041 116.500 # SOURCE3_SOURCE5 720 1.3034 - angle_coeff @angle:c3-c-ca harmonic 64.216 118.400 # SOURCE4_SOURCE5 749 1.4991 - angle_coeff @angle:c3-c-cc harmonic 64.984 117.290 # CORR_SOURCE5 118 1.7737 - angle_coeff @angle:c3-c-cd harmonic 64.984 117.290 # CORR_SOURCE5 118 1.7737 - angle_coeff @angle:c3-c-ce harmonic 64.919 116.440 # CORR_SOURCE5 543 1.3559 - angle_coeff @angle:c3-c-cf harmonic 64.919 116.440 # CORR_SOURCE5 543 1.3559 - angle_coeff @angle:c3-c-cg harmonic 65.958 115.000 # SOURCE2 1 - angle_coeff @angle:c3-c-ch harmonic 65.958 115.000 # SOURCE2 1 - angle_coeff @angle:c3-c-cl harmonic 71.237 111.990 # SOURCE3 2 0.0125 - angle_coeff @angle:c3-c-f harmonic 88.418 110.700 # SOURCE2 1 - angle_coeff @angle:c3-c-h4 harmonic 46.112 114.640 # SOURCE4_SOURCE5 193 0.4989 - angle_coeff @angle:c3-c-ha harmonic 46.047 115.220 # SOURCE3 15 0.3181 - angle_coeff @angle:c3-c-i harmonic 60.388 112.940 # SOURCE3 1 - angle_coeff @angle:c3-c-n2 harmonic 83.534 114.530 # SOURCE3 1 - angle_coeff @angle:c3-c-n4 harmonic 81.106 112.260 # SOURCE3 2 - angle_coeff @angle:c3-c-n harmonic 84.266 115.180 # SOURCE3_SOURCE5 2997 1.3885 - angle_coeff @angle:c3-c-ne harmonic 84.941 112.610 # CORR_SOURCE5 19 2.4426 - angle_coeff @angle:c3-c-nf harmonic 84.941 112.610 # CORR_SOURCE5 19 2.4426 - angle_coeff @angle:c3-c-o harmonic 84.552 123.200 # SOURCE3_SOURCE5 10083 1.8011 - angle_coeff @angle:c3-c-oh harmonic 85.803 112.730 # SOURCE3_SOURCE5 1989 1.3796 - angle_coeff @angle:c3-c-os harmonic 86.419 110.720 # SOURCE3_SOURCE5 1786 0.9391 - angle_coeff @angle:c3-c-p3 harmonic 77.773 116.420 # SOURCE3 3 0.1291 - angle_coeff @angle:c3-c-p5 harmonic 76.995 118.900 # SOURCE3 1 - angle_coeff @angle:c3-c-pe harmonic 77.418 114.850 # SOURCE3 1 - angle_coeff @angle:c3-c-pf harmonic 77.418 114.850 # SOURCE3 1 - angle_coeff @angle:c3-c-px harmonic 77.387 115.600 # SOURCE3 1 - angle_coeff @angle:c3-c-py harmonic 77.698 118.160 # SOURCE3 3 1.0735 - angle_coeff @angle:c3-c-s4 harmonic 61.352 114.790 # SOURCE3 1 - angle_coeff @angle:c3-c-s6 harmonic 61.371 114.720 # SOURCE3 1 - angle_coeff @angle:c3-c-s harmonic 63.941 123.150 # SOURCE3_SOURCE5 66 1.3121 - angle_coeff @angle:c3-c-sh harmonic 63.752 112.650 # SOURCE3_SOURCE5 9 1.5127 - angle_coeff @angle:c3-c-ss harmonic 63.438 113.510 # SOURCE3_SOURCE5 65 0.9334 - angle_coeff @angle:c3-c-sx harmonic 61.201 113.970 # SOURCE3 3 0.0610 - angle_coeff @angle:c3-c-sy harmonic 61.612 114.280 # SOURCE3 3 0.7341 - angle_coeff @angle:ca-c-ca harmonic 65.033 118.110 # SOURCE4_SOURCE5 506 1.8633 - angle_coeff @angle:ca-c-cc harmonic 66.124 116.000 # CORR_SOURCE5 670 1.7109 - angle_coeff @angle:ca-c-cd harmonic 66.124 116.000 # CORR_SOURCE5 670 1.7109 - angle_coeff @angle:ca-c-ce harmonic 64.959 119.020 # CORR_SOURCE5 83 1.3943 - angle_coeff @angle:ca-c-cf harmonic 64.959 119.020 # CORR_SOURCE5 83 1.3943 - angle_coeff @angle:ca-c-h4 harmonic 46.911 115.140 # SOURCE4_SOURCE5 122 0.7683 - angle_coeff @angle:ca-c-ha harmonic 47.184 114.120 # SOURCE3 1 - angle_coeff @angle:ca-c-n harmonic 85.392 115.250 # SOURCE4_SOURCE5 1494 1.4889 - angle_coeff @angle:ca-c-ne harmonic 85.290 114.710 # SOURCE4_SOURCE5 14 0.5855 - angle_coeff @angle:ca-c-o harmonic 86.207 122.600 # SOURCE3_SOURCE5 3960 1.5802 - angle_coeff @angle:ca-c-oh harmonic 86.748 113.450 # SOURCE4_SOURCE5 656 0.8414 - angle_coeff @angle:ca-c-os harmonic 86.963 112.440 # SOURCE3_SOURCE5 493 0.8365 - angle_coeff @angle:ca-c-s harmonic 64.593 122.680 # SOURCE4_SOURCE5 32 1.3788 - angle_coeff @angle:ca-c-sh harmonic 62.515 118.630 # SOURCE3 1 - angle_coeff @angle:ca-c-ss harmonic 63.406 115.050 # SOURCE4_SOURCE5 37 1.0695 - angle_coeff @angle:br-cc-c harmonic 65.156 116.280 # SOURCE4_SOURCE5 32 1.1116 - angle_coeff @angle:br-cc-cc harmonic 63.389 124.050 # SOURCE4_SOURCE5 31 1.9388 - angle_coeff @angle:br-cc-cd harmonic 63.686 124.230 # SOURCE4_SOURCE5 116 2.3356 - angle_coeff @angle:br-cc-na harmonic 80.565 121.580 # SOURCE4_SOURCE5 19 0.8500 - angle_coeff @angle:c2-cc-c3 harmonic 65.262 126.110 # SOURCE3 2 - angle_coeff @angle:c2-cc-ca harmonic 66.952 124.420 # CORR_SOURCE5 25 1.8245 - angle_coeff @angle:c2-cc-cc harmonic 68.308 122.190 # CORR_SOURCE5 46 2.3853 - angle_coeff @angle:c2-cc-cd harmonic 71.286 117.020 # SOURCE3 2 0.0703 - angle_coeff @angle:c2-cc-ha harmonic 49.231 122.720 # SOURCE3 2 0.0092 - angle_coeff @angle:c2-cc-n harmonic 86.150 124.910 # SOURCE3_SOURCE5 5 1.6803 - angle_coeff @angle:c2-cc-os harmonic 87.991 121.420 # CORR_SOURCE5 24 0.9570 - angle_coeff @angle:c-c-c3 harmonic 63.621 116.170 # SOURCE3_SOURCE5 58 1.1332 - angle_coeff @angle:c3-cc-ca harmonic 63.318 126.520 # CORR_SOURCE5 370 1.8946 - angle_coeff @angle:c3-cc-cc harmonic 66.709 115.970 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cc-cd harmonic 66.802 119.450 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cc-cf harmonic 67.395 117.840 # CORR 2 - angle_coeff @angle:c3-cc-ha harmonic 45.517 121.520 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cc-n2 harmonic 83.336 125.690 # CORR_SOURCE5 12 1.9935 - angle_coeff @angle:c3-cc-n harmonic 83.558 119.190 # CORR_SOURCE5 107 2.1078 - angle_coeff @angle:c3-cc-na harmonic 82.356 122.730 # CORR_SOURCE5 961 1.6482 - angle_coeff @angle:c3-cc-nc harmonic 83.215 120.950 # CORR_SOURCE5 456 0.8756 - angle_coeff @angle:c3-cc-nd harmonic 83.886 122.410 # CORR_SOURCE5 653 1.6992 - angle_coeff @angle:c3-cc-os harmonic 84.855 116.800 # CORR_SOURCE5 306 0.8990 - angle_coeff @angle:c3-cc-ss harmonic 62.656 121.530 # CORR_SOURCE5 270 1.0948 - angle_coeff @angle:c-c-c harmonic 64.391 111.680 # SOURCE3 2 6.1226 - angle_coeff @angle:c-c-ca harmonic 63.623 118.600 # SOURCE4_SOURCE5 90 1.0263 - angle_coeff @angle:ca-cc-cc harmonic 69.336 111.040 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cc-cd harmonic 69.802 113.510 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cc-ce harmonic 64.258 127.010 # SOURCE4_SOURCE5 38 1.6763 - angle_coeff @angle:ca-cc-h4 harmonic 45.368 129.250 # SOURCE3_SOURCE5 54 1.5632 - angle_coeff @angle:ca-cc-ha harmonic 46.300 124.040 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cc-n harmonic 85.642 117.670 # CORR 18 - angle_coeff @angle:ca-cc-nc harmonic 84.897 120.590 # CORR_SOURCE5 224 1.0853 - angle_coeff @angle:ca-cc-nd harmonic 85.294 123.240 # CORR_SOURCE5 246 2.3557 - angle_coeff @angle:ca-cc-nh harmonic 84.253 122.130 # SOURCE4_SOURCE5 20 1.7636 - angle_coeff @angle:ca-cc-oh harmonic 86.577 117.550 # CORR_SOURCE5 35 1.9318 - angle_coeff @angle:ca-cc-os harmonic 87.229 114.750 # CORR_SOURCE5 247 2.0579 - angle_coeff @angle:ca-cc-ss harmonic 63.408 120.800 # CORR_SOURCE5 80 2.1212 - angle_coeff @angle:c-cc-c2 harmonic 67.513 121.170 # CORR_SOURCE5 28 1.6484 - angle_coeff @angle:c-cc-c3 harmonic 65.378 117.760 # CORR_SOURCE5 566 1.9588 - angle_coeff @angle:c-cc-c harmonic 65.240 121.070 # CORR_SOURCE5 128 0.8902 - angle_coeff @angle:c-c-cc harmonic 66.020 111.670 # SOURCE3 4 5.5146 - angle_coeff @angle:c-cc-ca harmonic 65.005 122.950 # SOURCE3 1 - angle_coeff @angle:c-cc-cc harmonic 65.674 122.690 # SOURCE3 2 - angle_coeff @angle:cc-c-cc harmonic 66.696 115.840 # CORR_SOURCE5 115 1.4659 - angle_coeff @angle:cc-cc-cc harmonic 70.129 110.700 # SOURCE3 54 3.4091 - angle_coeff @angle:cc-cc-cd harmonic 70.348 114.190 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cc-ce harmonic 64.853 127.060 # CORR_SOURCE5 61 2.3233 - angle_coeff @angle:cc-cc-cf harmonic 68.022 122.720 # CORR_SOURCE5 66 1.9701 - angle_coeff @angle:cc-cc-cg harmonic 65.805 125.910 # CORR_SOURCE5 41 1.1646 - angle_coeff @angle:c-cc-cd harmonic 67.187 121.350 # CORR_SOURCE5 3554 2.2084 - angle_coeff @angle:cc-c-cd harmonic 67.592 112.790 # SOURCE3 1 - angle_coeff @angle:c-cc-ce harmonic 65.406 121.570 # CORR_SOURCE5 29 1.1305 - angle_coeff @angle:cc-c-ce harmonic 66.433 115.570 # SOURCE4_SOURCE5 14 1.2088 - angle_coeff @angle:cc-cc-f harmonic 88.377 119.190 # SOURCE4_SOURCE5 26 0.8983 - angle_coeff @angle:c-cc-cg harmonic 67.046 117.880 # SOURCE4_SOURCE5 26 0.6759 - angle_coeff @angle:cc-cc-h4 harmonic 46.348 127.960 # SOURCE3_SOURCE5 391 2.1732 - angle_coeff @angle:cc-cc-ha harmonic 47.634 121.070 # CORR_SOURCE5 2414 2.2010 - angle_coeff @angle:c-cc-cl harmonic 72.591 116.380 # CORR_SOURCE5 50 1.2099 - angle_coeff @angle:cc-cc-n2 harmonic 87.356 122.210 # CORR_SOURCE5 37 1.6493 - angle_coeff @angle:cc-cc-n harmonic 85.753 119.890 # SOURCE3 36 0.2095 - angle_coeff @angle:cc-cc-na harmonic 86.536 117.770 # SOURCE3_SOURCE5 865 1.5665 - angle_coeff @angle:cc-cc-nc harmonic 85.332 121.980 # CORR_SOURCE5 141 1.9633 - angle_coeff @angle:cc-cc-nd harmonic 90.306 112.560 # SOURCE3 141 4.2871 - angle_coeff @angle:cc-cc-nh harmonic 86.018 119.720 # CORR_SOURCE5 348 1.7785 - angle_coeff @angle:cc-cc-oh harmonic 86.201 121.270 # CORR_SOURCE5 11 2.2744 - angle_coeff @angle:cc-cc-os harmonic 87.213 117.340 # CORR_SOURCE5 217 1.9304 - angle_coeff @angle:cc-cc-pd harmonic 84.517 115.360 # SOURCE3 84 - angle_coeff @angle:cc-cc-ss harmonic 63.877 120.210 # CORR_SOURCE5 52 2.1160 - angle_coeff @angle:cc-cc-sy harmonic 61.106 128.250 # SOURCE4_SOURCE5 20 0.9014 - angle_coeff @angle:c-c-cd harmonic 66.020 111.670 # SOURCE3 4 5.5146 - angle_coeff @angle:cd-cc-cd harmonic 70.027 120.080 # CORR_SOURCE5 119 1.6139 - angle_coeff @angle:cd-cc-ce harmonic 65.759 128.050 # CORR_SOURCE5 350 2.4628 - angle_coeff @angle:cd-cc-cl harmonic 71.687 123.410 # CORR_SOURCE5 115 2.1217 - angle_coeff @angle:cd-cc-f harmonic 89.570 121.190 # SOURCE4_SOURCE5 82 0.7206 - angle_coeff @angle:cd-cc-h4 harmonic 47.759 128.480 # SOURCE3_SOURCE5 3291 2.3189 - angle_coeff @angle:cd-cc-ha harmonic 49.040 121.760 # SOURCE3_SOURCE5 4433 1.8701 - angle_coeff @angle:cd-cc-n harmonic 86.990 121.330 # SOURCE3_SOURCE5 821 1.9126 - angle_coeff @angle:cd-cc-na harmonic 92.653 106.990 # SOURCE3_SOURCE5 3003 2.3845 - angle_coeff @angle:cd-cc-nc harmonic 91.057 111.650 # CORR_SOURCE5 1656 1.8430 - angle_coeff @angle:cd-cc-nh harmonic 86.331 123.840 # CORR_SOURCE5 152 2.2360 - angle_coeff @angle:cd-cc-no harmonic 82.947 128.690 # SOURCE4_SOURCE5 314 1.4409 - angle_coeff @angle:cd-cc-oh harmonic 87.177 123.780 # CORR_SOURCE5 251 1.1988 - angle_coeff @angle:cd-cc-os harmonic 87.957 120.300 # SOURCE3 64 5.4354 - angle_coeff @angle:cd-cc-ss harmonic 66.887 111.550 # CORR_SOURCE5 1048 1.8648 - angle_coeff @angle:cd-cc-sy harmonic 62.501 124.550 # CORR_SOURCE5 56 1.7107 - angle_coeff @angle:ce-cc-na harmonic 83.371 124.350 # CORR_SOURCE5 87 1.3591 - angle_coeff @angle:ce-cc-nc harmonic 84.769 121.100 # CORR_SOURCE5 43 1.2959 - angle_coeff @angle:ce-cc-nd harmonic 85.887 121.700 # CORR_SOURCE5 58 1.4179 - angle_coeff @angle:ce-cc-os harmonic 85.796 118.760 # CORR_SOURCE5 92 1.3159 - angle_coeff @angle:ce-cc-ss harmonic 63.222 121.580 # CORR_SOURCE5 54 1.3126 - angle_coeff @angle:c-cc-f harmonic 87.759 116.980 # SOURCE4_SOURCE5 49 0.4690 - angle_coeff @angle:cg-cc-na harmonic 84.878 122.610 # SOURCE4_SOURCE5 12 0.9695 - angle_coeff @angle:cg-cc-ss harmonic 63.762 120.730 # SOURCE4_SOURCE5 27 0.9221 - angle_coeff @angle:cc-c-h4 harmonic 47.598 114.830 # SOURCE4_SOURCE5 25 0.5124 - angle_coeff @angle:c-cc-ha harmonic 47.405 116.640 # SOURCE3_SOURCE5 896 1.3075 - angle_coeff @angle:cl-cc-na harmonic 90.511 121.120 # SOURCE4_SOURCE5 37 0.7206 - angle_coeff @angle:cl-cc-nd harmonic 90.963 122.070 # CORR_SOURCE5 19 1.6973 - angle_coeff @angle:cl-cc-ss harmonic 71.934 119.850 # SOURCE4_SOURCE5 27 0.9529 - angle_coeff @angle:c-cc-n2 harmonic 85.228 123.930 # CORR_SOURCE5 6 0.0993 - angle_coeff @angle:c-cc-n harmonic 85.713 116.370 # CORR_SOURCE5 41 2.4875 - angle_coeff @angle:cc-c-n harmonic 87.145 112.700 # SOURCE3_SOURCE5 1124 1.8431 - angle_coeff @angle:c-cc-nc harmonic 83.549 123.320 # CORR_SOURCE5 27 2.2025 - angle_coeff @angle:cc-c-nd harmonic 85.602 116.240 # CORR_SOURCE5 38 1.0053 - angle_coeff @angle:c-cc-nd harmonic 85.323 121.880 # CORR_SOURCE5 54 2.0672 - angle_coeff @angle:c-cc-ne harmonic 84.503 119.880 # SOURCE4 6 0.3139 - angle_coeff @angle:cc-c-o harmonic 86.736 123.930 # SOURCE3_SOURCE5 3463 2.3073 - angle_coeff @angle:c-cc-oh harmonic 87.608 113.660 # CORR_SOURCE5 190 1.6462 - angle_coeff @angle:cc-c-oh harmonic 87.815 112.840 # CORR_SOURCE5 184 0.7264 - angle_coeff @angle:c-cc-os harmonic 85.149 119.260 # CORR_SOURCE5 104 2.4145 - angle_coeff @angle:cc-c-os harmonic 87.108 114.200 # SOURCE3_SOURCE5 427 2.2749 - angle_coeff @angle:cc-c-s harmonic 64.011 126.280 # SOURCE4_SOURCE5 69 1.9867 - angle_coeff @angle:cc-c-ss harmonic 64.406 112.400 # SOURCE4_SOURCE5 42 0.9902 - angle_coeff @angle:cx-cc-nd harmonic 83.147 127.820 # SOURCE4_SOURCE5 27 1.6288 - angle_coeff @angle:cx-cc-os harmonic 85.414 118.070 # SOURCE4_SOURCE5 23 0.0923 - angle_coeff @angle:cd-c-cd harmonic 66.696 115.840 # CORR_SOURCE5 115 1.4659 - angle_coeff @angle:cd-c-cx harmonic 65.553 117.430 # SOURCE4_SOURCE5 37 0.1506 - angle_coeff @angle:cd-c-n harmonic 87.145 112.700 # SOURCE3_SOURCE5 1124 1.8431 - angle_coeff @angle:cd-c-nc harmonic 85.602 116.240 # CORR_SOURCE5 38 1.0053 - angle_coeff @angle:cd-c-nd harmonic 86.534 113.750 # SOURCE4_SOURCE5 28 0.0860 - angle_coeff @angle:cd-c-o harmonic 86.736 123.930 # SOURCE3_SOURCE5 3463 2.3073 - angle_coeff @angle:cd-c-oh harmonic 87.815 112.840 # CORR_SOURCE5 184 0.7264 - angle_coeff @angle:cd-c-os harmonic 87.108 114.200 # SOURCE3_SOURCE5 427 2.2749 - angle_coeff @angle:ce-c-ce harmonic 66.032 115.820 # CORR_SOURCE5 103 0.7143 - angle_coeff @angle:ce-c-cf harmonic 65.875 116.370 # SOURCE4_SOURCE5 31 1.3157 - angle_coeff @angle:ce-c-cx harmonic 65.246 117.390 # SOURCE4_SOURCE5 19 0.7227 - angle_coeff @angle:ce-c-h4 harmonic 47.181 114.890 # SOURCE4_SOURCE5 113 0.4718 - angle_coeff @angle:ce-c-ha harmonic 47.181 115.220 # SOURCE3 7 2.4188 - angle_coeff @angle:ce-c-n harmonic 85.680 115.220 # CORR_SOURCE5 38 1.1173 - angle_coeff @angle:ce-c-o harmonic 86.348 123.200 # SOURCE3_SOURCE5 2306 2.0617 - angle_coeff @angle:ce-c-oh harmonic 86.976 113.620 # CORR_SOURCE5 273 1.4501 - angle_coeff @angle:ce-c-os harmonic 87.846 110.930 # CORR_SOURCE5 445 1.6899 - angle_coeff @angle:ce-c-s harmonic 64.731 122.630 # SOURCE3_SOURCE5 11 1.3034 - angle_coeff @angle:ce-c-ss harmonic 64.794 110.490 # SOURCE4_SOURCE5 13 0.5852 - angle_coeff @angle:cf-c-cf harmonic 66.032 115.820 # CORR_SOURCE5 103 0.7143 - angle_coeff @angle:cf-c-ha harmonic 47.181 115.220 # SOURCE3 7 - angle_coeff @angle:cf-c-n harmonic 85.680 115.220 # CORR_SOURCE5 38 1.1173 - angle_coeff @angle:cf-c-o harmonic 86.348 123.200 # SOURCE3_SOURCE5 2306 2.0617 - angle_coeff @angle:cf-c-oh harmonic 86.976 113.620 # CORR_SOURCE5 273 1.4501 - angle_coeff @angle:cf-c-os harmonic 87.846 110.930 # CORR_SOURCE5 445 1.6899 - angle_coeff @angle:cf-c-s harmonic 64.731 122.630 # SOURCE3_SOURCE5 11 1.3034 - angle_coeff @angle:cg-c-cg harmonic 67.584 115.380 # SOURCE3 1 - angle_coeff @angle:cg-c-ha harmonic 48.322 113.900 # SOURCE2 1 - angle_coeff @angle:cg-c-o harmonic 88.213 121.780 # SOURCE3_SOURCE5 13 0.8393 - angle_coeff @angle:c-c-h4 harmonic 45.243 115.800 # SOURCE4_SOURCE5 17 0.7492 - angle_coeff @angle:h4-cc-n harmonic 62.742 115.690 # SOURCE3_SOURCE5 425 0.9142 - angle_coeff @angle:h4-cc-na harmonic 61.487 120.530 # SOURCE3_SOURCE5 1801 1.3882 - angle_coeff @angle:h4-cc-nc harmonic 61.716 121.140 # SOURCE3_SOURCE5 574 0.5658 - angle_coeff @angle:h4-cc-nd harmonic 64.296 118.470 # SOURCE3_SOURCE5 435 1.3360 - angle_coeff @angle:h4-cc-os harmonic 63.640 114.900 # SOURCE3_SOURCE5 456 0.8638 - angle_coeff @angle:h4-cc-ss harmonic 42.456 119.970 # SOURCE3_SOURCE5 496 0.7119 - angle_coeff @angle:h5-cc-n harmonic 62.737 115.700 # CORR_SOURCE5 41 0.7665 - angle_coeff @angle:h5-cc-na harmonic 61.226 121.550 # SOURCE3_SOURCE5 1138 0.7136 - angle_coeff @angle:h5-cc-nc harmonic 61.265 122.920 # SOURCE3_SOURCE5 136 0.3532 - angle_coeff @angle:h5-cc-nd harmonic 62.461 125.520 # SOURCE3_SOURCE5 1309 0.7276 - angle_coeff @angle:h5-cc-os harmonic 63.110 116.830 # SOURCE3_SOURCE5 42 1.3051 - angle_coeff @angle:h5-cc-ss harmonic 42.272 121.020 # SOURCE3_SOURCE5 46 0.6462 - angle_coeff @angle:c-c-ha harmonic 45.358 115.430 # SOURCE2 3 0.6549 - angle_coeff @angle:ha-cc-na harmonic 61.218 121.500 # SOURCE2 1 - angle_coeff @angle:ha-cc-nc harmonic 62.898 116.540 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cc-nd harmonic 64.154 118.880 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cc-os harmonic 64.764 110.860 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cc-pd harmonic 54.856 121.760 # SOURCE3 84 - angle_coeff @angle:ha-cc-ss harmonic 42.168 121.640 # SOURCE2 5 1.3276 - angle_coeff @angle:ch-c-ch harmonic 67.584 115.380 # SOURCE3 1 - angle_coeff @angle:ch-c-ha harmonic 48.322 113.900 # SOURCE2 1 - angle_coeff @angle:ch-c-o harmonic 88.213 121.780 # SOURCE3_SOURCE5 13 0.8393 - angle_coeff @angle:cl-c-cl harmonic 80.720 111.300 # SOURCE2 1 - angle_coeff @angle:cl-c-f harmonic 93.155 112.000 # SOURCE2 1 - angle_coeff @angle:cl-c-ha harmonic 48.221 109.900 # SOURCE2 1 - angle_coeff @angle:cl-c-o harmonic 89.044 120.690 # SOURCE3_SOURCE5 14 1.1076 - angle_coeff @angle:cl-c-s harmonic 69.852 127.600 # SOURCE2 1 - angle_coeff @angle:c-c-n harmonic 84.329 112.740 # SOURCE4_SOURCE5 157 2.1770 - angle_coeff @angle:na-cc-nc harmonic 108.812 121.950 # CORR_SOURCE5 321 1.6221 - angle_coeff @angle:na-cc-nd harmonic 115.504 112.220 # SOURCE3_SOURCE5 2726 1.5103 - angle_coeff @angle:na-cc-no harmonic 105.313 124.590 # SOURCE4_SOURCE5 162 0.8093 - angle_coeff @angle:na-cc-oh harmonic 111.744 117.480 # SOURCE4_SOURCE5 39 0.9806 - angle_coeff @angle:na-cc-sx harmonic 79.683 117.020 # SOURCE4_SOURCE5 32 0.3937 - angle_coeff @angle:na-cc-sy harmonic 79.507 120.460 # SOURCE4_SOURCE5 15 1.7292 - angle_coeff @angle:nc-cc-nd harmonic 114.185 115.830 # CORR_SOURCE5 309 1.2424 - angle_coeff @angle:nc-cc-nh harmonic 111.255 117.230 # CORR_SOURCE5 51 1.7463 - angle_coeff @angle:nc-cc-no harmonic 106.922 121.730 # SOURCE4_SOURCE5 17 0.8729 - angle_coeff @angle:nc-cc-ss harmonic 79.922 122.640 # SOURCE3_SOURCE5 10 1.3100 - angle_coeff @angle:nd-cc-nd harmonic 110.827 128.070 # SOURCE4_SOURCE5 17 0.2580 - angle_coeff @angle:nd-cc-ne harmonic 107.796 129.010 # SOURCE4_SOURCE5 20 1.2478 - angle_coeff @angle:nd-cc-nh harmonic 111.697 120.650 # SOURCE3_SOURCE5 554 1.6769 - angle_coeff @angle:nd-cc-no harmonic 108.240 122.750 # SOURCE4_SOURCE5 80 0.3006 - angle_coeff @angle:nd-cc-oh harmonic 112.660 121.120 # CORR_SOURCE5 31 1.3923 - angle_coeff @angle:nd-cc-os harmonic 114.076 116.740 # CORR_SOURCE5 156 2.0183 - angle_coeff @angle:nd-cc-sh harmonic 79.198 124.970 # SOURCE4_SOURCE5 18 0.8493 - angle_coeff @angle:nd-cc-ss harmonic 83.264 114.510 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cc-sx harmonic 76.768 127.740 # SOURCE4_SOURCE5 33 0.6804 - angle_coeff @angle:nd-cc-sy harmonic 79.255 123.030 # SOURCE4_SOURCE5 33 1.1587 - angle_coeff @angle:ne-cc-ss harmonic 81.707 117.030 # SOURCE4_SOURCE5 17 0.2106 - angle_coeff @angle:nh-cc-nh harmonic 111.696 115.960 # SOURCE3 1 - angle_coeff @angle:nh-cc-os harmonic 111.815 116.680 # CORR_SOURCE5 36 0.7439 - angle_coeff @angle:nh-cc-ss harmonic 80.147 121.810 # CORR_SOURCE5 128 1.0728 - angle_coeff @angle:n-cc-n2 harmonic 112.932 119.420 # SOURCE4_SOURCE5 28 1.2985 - angle_coeff @angle:n-cc-na harmonic 108.295 122.120 # CORR_SOURCE5 15 1.1276 - angle_coeff @angle:n-cc-nc harmonic 106.932 126.230 # CORR_SOURCE5 118 0.4381 - angle_coeff @angle:n-cc-nd harmonic 110.304 123.000 # CORR_SOURCE5 354 1.4352 - angle_coeff @angle:n-cc-nh harmonic 110.935 116.940 # CORR_SOURCE5 126 0.5956 - angle_coeff @angle:no-cc-os harmonic 109.068 117.550 # SOURCE4_SOURCE5 144 0.2521 - angle_coeff @angle:no-cc-ss harmonic 79.693 121.060 # SOURCE4_SOURCE5 33 0.2051 - angle_coeff @angle:n-cc-ss harmonic 79.713 122.880 # CORR_SOURCE5 82 1.5666 - angle_coeff @angle:c-c-o harmonic 84.325 120.850 # SOURCE4_SOURCE5 712 2.3365 - angle_coeff @angle:c-c-oh harmonic 85.170 112.070 # SOURCE3_SOURCE5 45 0.4339 - angle_coeff @angle:c-c-os harmonic 85.272 111.410 # SOURCE4_SOURCE5 34 0.4577 - angle_coeff @angle:os-cc-ss harmonic 81.124 119.280 # SOURCE3_SOURCE5 10 1.6753 - angle_coeff @angle:ss-cc-ss harmonic 63.639 121.370 # CORR 22 - angle_coeff @angle:ss-cc-sy harmonic 63.048 121.700 # CORR_SOURCE5 43 0.4842 - angle_coeff @angle:cx-c-cx harmonic 87.506 64.600 # SOURCE2 1 - angle_coeff @angle:cx-c-n harmonic 85.409 114.530 # SOURCE4_SOURCE5 60 1.3306 - angle_coeff @angle:cx-c-o harmonic 85.839 122.750 # SOURCE4_SOURCE5 366 2.2300 - angle_coeff @angle:cx-c-oh harmonic 86.840 112.520 # SOURCE4_SOURCE5 43 1.3576 - angle_coeff @angle:cx-c-os harmonic 87.109 111.390 # SOURCE4_SOURCE5 64 2.0118 - angle_coeff @angle:cy-c-cy harmonic 70.855 91.910 # SOURCE2_SOURCE5 12 0.9858 - angle_coeff @angle:cy-c-n harmonic 93.471 91.560 # SOURCE4_SOURCE5 619 0.5374 - angle_coeff @angle:cy-c-o harmonic 79.625 135.160 # SOURCE4_SOURCE5 665 1.3860 - angle_coeff @angle:cy-c-oh harmonic 85.029 112.180 # SOURCE4_SOURCE5 17 0.7869 - angle_coeff @angle:cy-c-os harmonic 92.339 94.790 # SOURCE4_SOURCE5 25 0.5353 - angle_coeff @angle:c2-cd-c3 harmonic 65.262 126.110 # SOURCE3 2 - angle_coeff @angle:c2-cd-ca harmonic 66.952 124.420 # CORR_SOURCE5 25 1.8245 - angle_coeff @angle:c2-cd-cc harmonic 71.286 117.020 # SOURCE3 2 - angle_coeff @angle:c2-cd-cd harmonic 68.308 122.190 # CORR_SOURCE5 46 2.3853 - angle_coeff @angle:c2-cd-ha harmonic 49.231 122.720 # SOURCE3 2 - angle_coeff @angle:c2-cd-n harmonic 86.150 124.910 # SOURCE3_SOURCE5 5 1.6803 - angle_coeff @angle:c2-cd-os harmonic 87.991 121.420 # CORR_SOURCE5 24 0.9570 - angle_coeff @angle:c3-cd-ca harmonic 63.318 126.520 # CORR_SOURCE5 370 1.8946 - angle_coeff @angle:c3-cd-cc harmonic 66.802 119.450 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cd-cd harmonic 66.709 115.970 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cd-ce harmonic 67.395 117.840 # CORR 2 - angle_coeff @angle:c3-cd-ha harmonic 45.517 121.520 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cd-n2 harmonic 83.336 125.690 # CORR_SOURCE5 12 1.9935 - angle_coeff @angle:c3-cd-n harmonic 83.558 119.190 # CORR_SOURCE5 107 2.1078 - angle_coeff @angle:c3-cd-na harmonic 82.356 122.730 # CORR_SOURCE5 961 1.6482 - angle_coeff @angle:c3-cd-nc harmonic 83.886 122.410 # CORR_SOURCE5 653 1.6992 - angle_coeff @angle:c3-cd-nd harmonic 83.215 120.950 # CORR_SOURCE5 456 0.8756 - angle_coeff @angle:c3-cd-os harmonic 84.855 116.800 # CORR_SOURCE5 306 0.8990 - angle_coeff @angle:c3-cd-ss harmonic 62.656 121.530 # CORR_SOURCE5 270 1.0948 - angle_coeff @angle:ca-cd-cc harmonic 69.802 113.510 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cd-cd harmonic 69.336 111.040 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cd-ce harmonic 66.694 124.900 # SOURCE4_SOURCE5 41 1.7178 - angle_coeff @angle:ca-cd-h4 harmonic 45.368 129.250 # SOURCE3_SOURCE5 54 1.5632 - angle_coeff @angle:ca-cd-ha harmonic 46.300 124.040 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cd-n harmonic 85.642 117.670 # CORR 18 - angle_coeff @angle:ca-cd-na harmonic 83.626 123.450 # SOURCE4 39 1.9138 - angle_coeff @angle:ca-cd-nc harmonic 85.294 123.240 # CORR_SOURCE5 246 2.3557 - angle_coeff @angle:ca-cd-nd harmonic 84.897 120.590 # CORR_SOURCE5 224 1.0853 - angle_coeff @angle:ca-cd-oh harmonic 86.577 117.550 # CORR_SOURCE5 35 1.9318 - angle_coeff @angle:ca-cd-os harmonic 87.229 114.750 # CORR_SOURCE5 247 2.0579 - angle_coeff @angle:ca-cd-ss harmonic 63.408 120.800 # CORR_SOURCE5 80 2.1212 - angle_coeff @angle:c-cd-c2 harmonic 67.513 121.170 # CORR_SOURCE5 28 1.6484 - angle_coeff @angle:c-cd-c3 harmonic 65.378 117.760 # CORR_SOURCE5 566 1.9588 - angle_coeff @angle:c-cd-c harmonic 65.240 121.070 # CORR_SOURCE5 128 0.8902 - angle_coeff @angle:c-cd-ca harmonic 65.005 122.950 # SOURCE3 1 - angle_coeff @angle:c-cd-cc harmonic 67.187 121.350 # CORR_SOURCE5 3554 2.2084 - angle_coeff @angle:cc-cd-cc harmonic 70.027 120.080 # CORR_SOURCE5 119 1.6139 - angle_coeff @angle:cc-cd-cd harmonic 70.348 114.190 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cd-cf harmonic 65.759 128.050 # CORR_SOURCE5 350 2.4628 - angle_coeff @angle:cc-cd-ch harmonic 67.080 125.790 # SOURCE4_SOURCE5 84 1.6445 - angle_coeff @angle:cc-cd-cl harmonic 71.687 123.410 # CORR_SOURCE5 115 2.1217 - angle_coeff @angle:cc-cd-cy harmonic 65.987 122.050 # SOURCE4_SOURCE5 22 0.8483 - angle_coeff @angle:c-cd-cd harmonic 65.674 122.690 # SOURCE3 2 - angle_coeff @angle:c-cd-cf harmonic 65.406 121.570 # CORR_SOURCE5 29 1.1305 - angle_coeff @angle:cc-cd-h4 harmonic 47.759 128.480 # SOURCE3_SOURCE5 3291 2.3189 - angle_coeff @angle:cc-cd-ha harmonic 49.040 121.760 # SOURCE3_SOURCE5 4433 1.8701 - angle_coeff @angle:c-cd-cl harmonic 72.591 116.380 # CORR_SOURCE5 50 1.2099 - angle_coeff @angle:cc-cd-n harmonic 86.990 121.330 # SOURCE3_SOURCE5 821 1.9126 - angle_coeff @angle:cc-cd-na harmonic 92.653 106.990 # SOURCE3_SOURCE5 3003 2.3845 - angle_coeff @angle:cc-cd-nc harmonic 88.069 123.820 # SOURCE4_SOURCE5 28 0.3678 - angle_coeff @angle:cc-cd-nd harmonic 91.057 111.650 # CORR_SOURCE5 1656 1.8430 - angle_coeff @angle:cc-cd-nh harmonic 86.331 123.840 # CORR_SOURCE5 152 2.2360 - angle_coeff @angle:cc-cd-oh harmonic 87.177 123.780 # CORR_SOURCE5 251 1.1988 - angle_coeff @angle:cc-cd-os harmonic 87.957 120.300 # SOURCE3 64 5.4354 - angle_coeff @angle:cc-cd-ss harmonic 66.887 111.550 # CORR_SOURCE5 1048 1.8648 - angle_coeff @angle:cc-cd-sy harmonic 62.501 124.550 # CORR_SOURCE5 56 1.7107 - angle_coeff @angle:cd-cd-cd harmonic 70.129 110.700 # SOURCE3 54 3.4091 - angle_coeff @angle:cd-cd-ce harmonic 68.022 122.720 # CORR_SOURCE5 66 1.9701 - angle_coeff @angle:cd-cd-cf harmonic 64.853 127.060 # CORR_SOURCE5 61 2.3233 - angle_coeff @angle:cd-cd-ch harmonic 65.805 125.910 # CORR_SOURCE5 41 1.1646 - angle_coeff @angle:cd-cd-cy harmonic 64.938 122.040 # SOURCE4_SOURCE5 13 0.6868 - angle_coeff @angle:cd-cd-h4 harmonic 46.348 127.960 # SOURCE3_SOURCE5 391 2.1732 - angle_coeff @angle:cd-cd-ha harmonic 47.634 121.070 # CORR_SOURCE5 2414 2.2010 - angle_coeff @angle:cd-cd-n2 harmonic 87.356 122.210 # CORR_SOURCE5 37 1.6493 - angle_coeff @angle:cd-cd-n harmonic 85.753 119.890 # SOURCE3 36 0.2095 - angle_coeff @angle:cd-cd-na harmonic 86.536 117.770 # SOURCE3_SOURCE5 832 1.6037 - angle_coeff @angle:cd-cd-nc harmonic 90.306 112.560 # SOURCE3 141 4.2871 - angle_coeff @angle:cd-cd-nd harmonic 85.332 121.980 # CORR_SOURCE5 141 1.9633 - angle_coeff @angle:cd-cd-nh harmonic 86.018 119.720 # CORR_SOURCE5 348 1.7785 - angle_coeff @angle:cd-cd-oh harmonic 86.201 121.270 # CORR_SOURCE5 11 2.2744 - angle_coeff @angle:cd-cd-os harmonic 87.213 117.340 # CORR_SOURCE5 217 1.9304 - angle_coeff @angle:cd-cd-pc harmonic 84.517 115.360 # SOURCE3 84 3.2889 - angle_coeff @angle:cd-cd-ss harmonic 63.877 120.210 # CORR_SOURCE5 52 2.1160 - angle_coeff @angle:ce-cd-nd harmonic 86.641 123.980 # SOURCE4_SOURCE5 10 2.4097 - angle_coeff @angle:cf-cd-na harmonic 83.371 124.350 # CORR_SOURCE5 87 1.3591 - angle_coeff @angle:cf-cd-nc harmonic 85.887 121.700 # CORR_SOURCE5 58 1.4179 - angle_coeff @angle:cf-cd-nd harmonic 84.769 121.100 # CORR_SOURCE5 43 1.2959 - angle_coeff @angle:cf-cd-os harmonic 85.796 118.760 # CORR_SOURCE5 92 1.3159 - angle_coeff @angle:cf-cd-ss harmonic 63.222 121.580 # CORR_SOURCE5 54 1.3126 - angle_coeff @angle:c-cd-h4 harmonic 47.105 118.190 # SOURCE4_SOURCE5 16 0.2226 - angle_coeff @angle:c-cd-ha harmonic 47.405 116.640 # SOURCE3_SOURCE5 896 1.3075 - angle_coeff @angle:cl-cd-nc harmonic 90.963 122.070 # CORR_SOURCE5 19 1.6973 - angle_coeff @angle:c-cd-n2 harmonic 85.228 123.930 # CORR_SOURCE5 6 0.0993 - angle_coeff @angle:c-cd-n harmonic 85.713 116.370 # CORR_SOURCE5 41 2.4875 - angle_coeff @angle:c-cd-nc harmonic 85.323 121.880 # CORR_SOURCE5 54 2.0672 - angle_coeff @angle:c-cd-nd harmonic 83.549 123.320 # CORR_SOURCE5 27 2.2025 - angle_coeff @angle:c-cd-oh harmonic 87.608 113.660 # CORR_SOURCE5 190 1.6462 - angle_coeff @angle:c-cd-os harmonic 85.149 119.260 # CORR_SOURCE5 104 2.4145 - angle_coeff @angle:h4-cd-n harmonic 62.742 115.690 # SOURCE3_SOURCE5 425 0.9142 - angle_coeff @angle:h4-cd-na harmonic 61.487 120.530 # SOURCE3_SOURCE5 1801 1.3882 - angle_coeff @angle:h4-cd-nc harmonic 64.296 118.470 # SOURCE3_SOURCE5 435 1.3360 - angle_coeff @angle:h4-cd-nd harmonic 61.716 121.140 # SOURCE3_SOURCE5 574 0.5658 - angle_coeff @angle:h4-cd-os harmonic 63.640 114.900 # SOURCE3_SOURCE5 456 0.8638 - angle_coeff @angle:h4-cd-ss harmonic 42.456 119.970 # SOURCE3_SOURCE5 496 0.7119 - angle_coeff @angle:h5-cd-n harmonic 62.738 115.700 # CORR_SOURCE5 41 0.7665 - angle_coeff @angle:h5-cd-na harmonic 61.227 121.550 # SOURCE3_SOURCE5 1138 0.7136 - angle_coeff @angle:h5-cd-nc harmonic 62.462 125.520 # SOURCE3_SOURCE5 1309 0.7276 - angle_coeff @angle:h5-cd-nd harmonic 61.266 122.920 # SOURCE3_SOURCE5 136 0.3532 - angle_coeff @angle:h5-cd-os harmonic 63.111 116.830 # SOURCE3_SOURCE5 42 1.3051 - angle_coeff @angle:h5-cd-ss harmonic 42.271 121.020 # SOURCE3_SOURCE5 46 0.6462 - angle_coeff @angle:ha-cd-na harmonic 61.218 121.500 # SOURCE2 1 - angle_coeff @angle:ha-cd-nc harmonic 64.154 118.880 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cd-nd harmonic 62.898 116.540 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cd-os harmonic 64.764 110.860 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cd-pc harmonic 54.856 121.760 # SOURCE3 84 2.2216 - angle_coeff @angle:ha-cd-ss harmonic 42.168 121.640 # SOURCE2 5 - angle_coeff @angle:na-cd-nc harmonic 115.504 112.220 # SOURCE3_SOURCE5 2726 1.5103 - angle_coeff @angle:na-cd-nd harmonic 108.812 121.950 # CORR_SOURCE5 321 1.6221 - angle_coeff @angle:na-cd-nh harmonic 110.794 117.280 # SOURCE4_SOURCE5 100 1.6359 - angle_coeff @angle:na-cd-ss harmonic 83.703 111.460 # SOURCE4 20 0.8600 - angle_coeff @angle:nc-cd-nd harmonic 114.185 115.830 # CORR_SOURCE5 309 1.2424 - angle_coeff @angle:nc-cd-nh harmonic 111.697 120.650 # SOURCE3_SOURCE5 554 1.6769 - angle_coeff @angle:nc-cd-oh harmonic 112.660 121.120 # CORR_SOURCE5 31 1.3923 - angle_coeff @angle:nc-cd-os harmonic 114.076 116.740 # CORR_SOURCE5 156 2.0183 - angle_coeff @angle:nc-cd-ss harmonic 83.264 114.510 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cd-nd harmonic 107.603 125.700 # SOURCE4_SOURCE5 31 0.5900 - angle_coeff @angle:nd-cd-nh harmonic 111.255 117.230 # CORR_SOURCE5 51 1.7463 - angle_coeff @angle:nd-cd-ss harmonic 79.922 122.640 # SOURCE3_SOURCE5 10 1.3100 - angle_coeff @angle:nh-cd-nh harmonic 111.696 115.960 # SOURCE3 1 - angle_coeff @angle:nh-cd-os harmonic 111.815 116.680 # CORR_SOURCE5 36 0.7439 - angle_coeff @angle:nh-cd-ss harmonic 80.147 121.810 # CORR_SOURCE5 128 1.0728 - angle_coeff @angle:n-cd-na harmonic 108.295 122.120 # CORR_SOURCE5 15 1.1276 - angle_coeff @angle:n-cd-nc harmonic 110.304 123.000 # CORR_SOURCE5 354 1.4352 - angle_coeff @angle:n-cd-nd harmonic 106.932 126.230 # CORR_SOURCE5 118 0.4381 - angle_coeff @angle:n-cd-nh harmonic 110.935 116.940 # CORR_SOURCE5 126 0.5956 - angle_coeff @angle:n-cd-ss harmonic 79.713 122.880 # CORR_SOURCE5 82 1.5666 - angle_coeff @angle:oh-cd-os harmonic 115.442 111.610 # SOURCE4_SOURCE5 12 1.1909 - angle_coeff @angle:os-cd-ss harmonic 81.124 119.280 # SOURCE3_SOURCE5 10 1.6753 - angle_coeff @angle:ss-cd-ss harmonic 63.639 121.370 # CORR 22 - angle_coeff @angle:ss-cd-sy harmonic 63.048 121.700 # CORR_SOURCE5 43 0.4842 - angle_coeff @angle:c2-ce-c3 harmonic 66.042 122.530 # SOURCE3_SOURCE5 882 1.9288 - angle_coeff @angle:c2-ce-ca harmonic 67.362 121.780 # SOURCE3_SOURCE5 11 1.7099 - angle_coeff @angle:c2-ce-cc harmonic 67.560 123.320 # CORR_SOURCE5 132 1.9068 - angle_coeff @angle:c2-ce-ce harmonic 67.482 123.260 # SOURCE3_SOURCE5 791 1.8772 - angle_coeff @angle:c2-ce-cg harmonic 68.647 122.090 # CORR_SOURCE5 54 1.3612 - angle_coeff @angle:c2-ce-cl harmonic 72.080 119.760 # SOURCE4_SOURCE5 62 1.3986 - angle_coeff @angle:c2-ce-h4 harmonic 49.154 124.550 # SOURCE4_SOURCE5 43 1.6498 - angle_coeff @angle:c2-ce-ha harmonic 50.126 119.940 # SOURCE3_SOURCE5 1439 1.4338 - angle_coeff @angle:c2-ce-n1 harmonic 91.289 118.230 # SOURCE4_SOURCE5 18 0.9047 - angle_coeff @angle:c2-ce-n2 harmonic 88.228 128.700 # SOURCE3 1 - angle_coeff @angle:c2-ce-na harmonic 87.216 119.190 # SOURCE4_SOURCE5 10 0.8452 - angle_coeff @angle:c2-ce-ne harmonic 88.464 118.320 # SOURCE3 7 1.0468 - angle_coeff @angle:c2-ce-oh harmonic 87.984 123.700 # SOURCE4_SOURCE5 27 1.7525 - angle_coeff @angle:c2-ce-p2 harmonic 81.422 118.240 # SOURCE3 1 - angle_coeff @angle:c2-ce-pe harmonic 81.089 118.760 # SOURCE3 8 2.3984 - angle_coeff @angle:c2-ce-px harmonic 80.647 119.720 # SOURCE3 6 0.5213 - angle_coeff @angle:c2-ce-py harmonic 80.419 122.180 # SOURCE3_SOURCE5 12 1.9482 - angle_coeff @angle:c2-ce-sx harmonic 63.052 119.210 # SOURCE3_SOURCE5 14 0.9863 - angle_coeff @angle:c2-ce-sy harmonic 63.705 120.200 # SOURCE3_SOURCE5 17 1.3599 - angle_coeff @angle:c3-ce-ca harmonic 64.464 119.240 # CORR_SOURCE5 312 1.7689 - angle_coeff @angle:c3-ce-cc harmonic 65.246 118.030 # CORR_SOURCE5 77 1.5840 - angle_coeff @angle:c3-ce-ce harmonic 65.430 117.120 # CORR_SOURCE5 524 1.4790 - angle_coeff @angle:c3-ce-cf harmonic 65.999 122.380 # CORR_SOURCE5 490 2.0752 - angle_coeff @angle:c3-ce-cg harmonic 66.008 117.220 # SOURCE4_SOURCE5 34 1.7153 - angle_coeff @angle:c3-ce-n2 harmonic 83.839 122.730 # CORR_SOURCE5 149 1.8752 - angle_coeff @angle:c3-ce-nf harmonic 84.370 120.680 # SOURCE4_SOURCE5 13 2.1196 - angle_coeff @angle:c3-ce-nh harmonic 82.726 119.560 # SOURCE4_SOURCE5 10 1.0079 - angle_coeff @angle:ca-ce-ca harmonic 65.741 117.830 # CORR_SOURCE5 210 0.9675 - angle_coeff @angle:ca-ce-cc harmonic 66.149 118.130 # CORR_SOURCE5 30 0.7112 - angle_coeff @angle:ca-ce-ce harmonic 65.684 119.540 # SOURCE4_SOURCE5 32 1.9209 - angle_coeff @angle:ca-ce-cf harmonic 65.738 127.520 # CORR_SOURCE5 599 1.6916 - angle_coeff @angle:ca-ce-cl harmonic 72.181 114.590 # SOURCE4_SOURCE5 14 1.1195 - angle_coeff @angle:ca-ce-h4 harmonic 47.047 116.990 # SOURCE4_SOURCE5 255 1.0051 - angle_coeff @angle:ca-ce-ha harmonic 47.444 115.130 # CORR_SOURCE5 720 0.9389 - angle_coeff @angle:ca-ce-n2 harmonic 86.084 120.720 # SOURCE3 1 - angle_coeff @angle:ca-ce-nf harmonic 85.534 121.710 # CORR_SOURCE5 49 2.1313 - angle_coeff @angle:ca-ce-nh harmonic 85.466 115.580 # SOURCE4_SOURCE5 240 1.0372 - angle_coeff @angle:ca-ce-oh harmonic 86.291 116.100 # CORR_SOURCE5 15 0.6417 - angle_coeff @angle:ca-ce-os harmonic 85.838 115.910 # SOURCE4_SOURCE5 25 1.4247 - angle_coeff @angle:ca-ce-ss harmonic 63.378 117.520 # SOURCE4_SOURCE5 14 1.2435 - angle_coeff @angle:c-ce-c2 harmonic 67.566 120.420 # SOURCE3 13 1.8877 - angle_coeff @angle:c-ce-c3 harmonic 64.889 117.220 # CORR_SOURCE5 558 2.2754 - angle_coeff @angle:c-ce-c harmonic 64.277 122.230 # CORR_SOURCE5 52 2.1518 - angle_coeff @angle:c-ce-ca harmonic 65.478 118.280 # SOURCE4_SOURCE5 25 1.6999 - angle_coeff @angle:cc-ce-cd harmonic 65.259 130.610 # SOURCE4_SOURCE5 24 1.1422 - angle_coeff @angle:cc-ce-cf harmonic 66.704 126.140 # CORR_SOURCE5 122 1.8142 - angle_coeff @angle:c-ce-cd harmonic 67.092 120.770 # CORR_SOURCE5 15 1.8896 - angle_coeff @angle:c-ce-ce harmonic 65.150 120.980 # SOURCE4_SOURCE5 53 2.2319 - angle_coeff @angle:c-ce-cf harmonic 65.856 126.410 # SOURCE3 2 5.7847 - angle_coeff @angle:c-ce-cg harmonic 66.500 118.420 # SOURCE4_SOURCE5 49 1.0600 - angle_coeff @angle:cc-ce-h4 harmonic 47.935 115.680 # SOURCE4_SOURCE5 77 0.8454 - angle_coeff @angle:cc-ce-ha harmonic 48.006 115.440 # CORR_SOURCE5 179 0.9381 - angle_coeff @angle:c-ce-cl harmonic 71.821 115.470 # SOURCE4_SOURCE5 25 1.2041 - angle_coeff @angle:cc-ce-n2 harmonic 86.868 120.960 # CORR_SOURCE5 102 2.2421 - angle_coeff @angle:cc-ce-nh harmonic 85.299 118.050 # SOURCE4_SOURCE5 21 1.8052 - angle_coeff @angle:c-ce-cy harmonic 74.704 88.440 # SOURCE4_SOURCE5 53 0.9126 - angle_coeff @angle:cd-ce-ce harmonic 66.791 124.350 # CORR_SOURCE5 18 1.4583 - angle_coeff @angle:cd-ce-ha harmonic 50.638 114.950 # CORR_SOURCE5 95 1.4175 - angle_coeff @angle:ce-ce-ce harmonic 65.416 122.110 # SOURCE3_SOURCE5 9 2.4680 - angle_coeff @angle:ce-ce-cf harmonic 67.119 124.240 # CORR_SOURCE5 866 1.6941 - angle_coeff @angle:ce-ce-cl harmonic 71.617 117.220 # SOURCE4_SOURCE5 35 0.8344 - angle_coeff @angle:ce-ce-h4 harmonic 47.341 118.130 # CORR_SOURCE5 44 1.1161 - angle_coeff @angle:ce-ce-ha harmonic 47.662 116.650 # SOURCE3_SOURCE5 1159 0.9686 - angle_coeff @angle:ce-ce-n1 harmonic 84.049 127.150 # CORR 4 - angle_coeff @angle:ce-ce-n2 harmonic 87.472 118.930 # CORR_SOURCE5 13 1.3210 - angle_coeff @angle:ce-ce-oh harmonic 86.685 116.850 # SOURCE4_SOURCE5 30 1.7182 - angle_coeff @angle:cf-ce-cg harmonic 68.252 123.130 # CORR_SOURCE5 115 2.1292 - angle_coeff @angle:cf-ce-cy harmonic 62.247 137.580 # SOURCE4_SOURCE5 31 0.9919 - angle_coeff @angle:cf-ce-h4 harmonic 49.339 122.950 # SOURCE4_SOURCE5 23 1.1580 - angle_coeff @angle:cf-ce-ha harmonic 50.352 118.220 # CORR_SOURCE5 1522 1.3445 - angle_coeff @angle:cf-ce-n1 harmonic 90.464 119.940 # SOURCE4_SOURCE5 13 1.8896 - angle_coeff @angle:cf-ce-n harmonic 91.197 108.390 # CORR_SOURCE5 86 1.0066 - angle_coeff @angle:cf-ce-nh harmonic 87.337 121.380 # SOURCE4_SOURCE5 39 1.7667 - angle_coeff @angle:cf-ce-oh harmonic 88.551 121.690 # CORR_SOURCE5 37 1.2824 - angle_coeff @angle:cg-ce-cg harmonic 68.393 116.520 # CORR_SOURCE5 35 1.1031 - angle_coeff @angle:cg-ce-ha harmonic 48.557 116.460 # CORR_SOURCE5 58 0.6523 - angle_coeff @angle:cg-ce-n1 harmonic 87.835 119.500 # CORR 2 - angle_coeff @angle:cg-ce-n2 harmonic 87.851 121.140 # SOURCE4_SOURCE5 14 0.8974 - angle_coeff @angle:c-ce-ha harmonic 47.000 116.460 # SOURCE3_SOURCE5 1028 1.3091 - angle_coeff @angle:c-ce-n harmonic 83.338 118.450 # CORR_SOURCE5 213 1.4857 - angle_coeff @angle:c-ce-nh harmonic 85.341 115.360 # CORR_SOURCE5 28 2.1980 - angle_coeff @angle:c-ce-oh harmonic 86.196 115.760 # SOURCE4_SOURCE5 20 2.0254 - angle_coeff @angle:c-ce-os harmonic 86.086 114.670 # SOURCE4_SOURCE5 47 2.1291 - angle_coeff @angle:h4-ce-n1 harmonic 64.863 116.640 # SOURCE4_SOURCE5 19 0.4343 - angle_coeff @angle:h4-ce-n2 harmonic 64.393 121.480 # CORR_SOURCE5 257 1.1842 - angle_coeff @angle:h4-ce-ne harmonic 62.153 115.650 # SOURCE4_SOURCE5 19 1.8165 - angle_coeff @angle:ha-ce-n1 harmonic 65.106 115.960 # CORR 4 - angle_coeff @angle:ha-ce-n2 harmonic 64.979 119.510 # SOURCE3 2 0.4623 - angle_coeff @angle:ha-ce-ne harmonic 61.414 118.590 # SOURCE3 5 1.1113 - angle_coeff @angle:ha-ce-nh harmonic 62.516 114.990 # CORR 2 - angle_coeff @angle:ha-ce-p2 harmonic 52.606 120.110 # SOURCE3 1 - angle_coeff @angle:ha-ce-pe harmonic 52.651 119.330 # SOURCE3 6 0.8966 - angle_coeff @angle:ha-ce-px harmonic 52.873 117.900 # SOURCE3 6 0.1809 - angle_coeff @angle:ha-ce-py harmonic 53.346 117.990 # SOURCE3_SOURCE5 11 0.7169 - angle_coeff @angle:ha-ce-sx harmonic 41.698 115.450 # SOURCE3 3 0.6640 - angle_coeff @angle:ha-ce-sy harmonic 42.578 114.860 # SOURCE3 3 0.4717 - angle_coeff @angle:n2-ce-nh harmonic 110.010 125.090 # CORR_SOURCE5 163 1.6803 - angle_coeff @angle:n2-ce-os harmonic 114.215 117.950 # SOURCE4_SOURCE5 19 0.3524 - angle_coeff @angle:n2-ce-ss harmonic 81.512 117.230 # SOURCE4 6 2.0518 - angle_coeff @angle:ne-ce-ne harmonic 106.467 123.870 # SOURCE3 1 - angle_coeff @angle:ne-ce-nh harmonic 111.319 113.640 # SOURCE4_SOURCE5 41 1.4024 - angle_coeff @angle:nf-ce-nh harmonic 112.342 119.270 # SOURCE4_SOURCE5 23 1.5487 - angle_coeff @angle:pe-ce-pe harmonic 97.908 129.790 # SOURCE3 1 - angle_coeff @angle:py-ce-py harmonic 108.039 108.060 # SOURCE3 1 - angle_coeff @angle:sx-ce-sx harmonic 61.727 120.320 # SOURCE3 1 - angle_coeff @angle:sy-ce-sy harmonic 62.867 119.970 # SOURCE3 1 - angle_coeff @angle:c2-cf-c3 harmonic 66.048 122.530 # SOURCE3_SOURCE5 875 1.9359 - angle_coeff @angle:c2-cf-ca harmonic 67.362 121.780 # SOURCE3_SOURCE5 5 1.1712 - angle_coeff @angle:c2-cf-cd harmonic 67.560 123.320 # CORR_SOURCE5 132 1.9068 - angle_coeff @angle:c2-cf-cf harmonic 67.482 123.260 # SOURCE3_SOURCE5 779 1.8961 - angle_coeff @angle:c2-cf-ch harmonic 68.647 122.090 # CORR_SOURCE5 54 1.3612 - angle_coeff @angle:c2-cf-ha harmonic 50.126 119.940 # SOURCE3_SOURCE5 1393 1.4017 - angle_coeff @angle:c2-cf-n2 harmonic 88.228 128.700 # SOURCE3 1 - angle_coeff @angle:c2-cf-nf harmonic 88.464 118.320 # SOURCE3 7 - angle_coeff @angle:c2-cf-p2 harmonic 81.422 118.240 # SOURCE3 1 - angle_coeff @angle:c2-cf-pf harmonic 81.089 118.760 # SOURCE3 8 - angle_coeff @angle:c2-cf-px harmonic 80.647 119.720 # SOURCE3 6 - angle_coeff @angle:c2-cf-py harmonic 80.419 122.180 # SOURCE3_SOURCE5 7 1.0992 - angle_coeff @angle:c2-cf-sx harmonic 63.052 119.210 # SOURCE3_SOURCE5 9 1.0588 - angle_coeff @angle:c2-cf-sy harmonic 63.705 120.200 # SOURCE3_SOURCE5 12 1.7015 - angle_coeff @angle:c3-cf-ca harmonic 64.468 119.240 # CORR_SOURCE5 312 1.7689 - angle_coeff @angle:c3-cf-cd harmonic 65.251 118.030 # CORR_SOURCE5 77 1.5840 - angle_coeff @angle:c3-cf-ce harmonic 66.005 122.380 # CORR_SOURCE5 490 2.0752 - angle_coeff @angle:c3-cf-cf harmonic 65.435 117.120 # CORR_SOURCE5 524 1.4790 - angle_coeff @angle:c3-cf-n2 harmonic 83.846 122.730 # CORR_SOURCE5 149 1.8752 - angle_coeff @angle:ca-cf-ca harmonic 65.741 117.830 # CORR_SOURCE5 210 0.9675 - angle_coeff @angle:ca-cf-cc harmonic 64.611 130.880 # SOURCE4_SOURCE5 41 1.2386 - angle_coeff @angle:ca-cf-cd harmonic 66.149 118.130 # CORR_SOURCE5 30 0.7112 - angle_coeff @angle:ca-cf-ce harmonic 65.738 127.520 # CORR_SOURCE5 599 1.6916 - angle_coeff @angle:ca-cf-ha harmonic 47.444 115.130 # CORR_SOURCE5 720 0.9389 - angle_coeff @angle:ca-cf-n2 harmonic 86.084 120.720 # SOURCE3 1 - angle_coeff @angle:ca-cf-ne harmonic 85.534 121.710 # CORR_SOURCE5 49 2.1313 - angle_coeff @angle:ca-cf-oh harmonic 86.291 116.100 # CORR_SOURCE5 15 0.6417 - angle_coeff @angle:c-cf-c2 harmonic 67.566 120.420 # SOURCE3 13 - angle_coeff @angle:c-cf-c3 harmonic 64.893 117.220 # CORR_SOURCE5 558 2.2754 - angle_coeff @angle:c-cf-c harmonic 64.277 122.230 # CORR_SOURCE5 52 2.1518 - angle_coeff @angle:c-cf-cc harmonic 67.092 120.770 # CORR_SOURCE5 15 1.8896 - angle_coeff @angle:cc-cf-cf harmonic 66.791 124.350 # CORR_SOURCE5 18 1.4583 - angle_coeff @angle:c-cf-cd harmonic 66.092 117.820 # SOURCE4_SOURCE5 29 1.0204 - angle_coeff @angle:c-cf-ce harmonic 65.856 126.410 # SOURCE3 2 - angle_coeff @angle:cc-cf-ha harmonic 50.638 114.950 # CORR_SOURCE5 95 1.4175 - angle_coeff @angle:cd-cf-ce harmonic 66.704 126.140 # CORR_SOURCE5 122 1.8142 - angle_coeff @angle:cd-cf-ha harmonic 48.006 115.440 # CORR_SOURCE5 179 0.9381 - angle_coeff @angle:cd-cf-n2 harmonic 86.868 120.960 # CORR_SOURCE5 102 2.2421 - angle_coeff @angle:ce-cf-cf harmonic 67.119 124.240 # CORR_SOURCE5 866 1.6941 - angle_coeff @angle:ce-cf-ch harmonic 68.252 123.130 # CORR_SOURCE5 115 2.1292 - angle_coeff @angle:ce-cf-ha harmonic 50.352 118.220 # CORR_SOURCE5 1522 1.3445 - angle_coeff @angle:ce-cf-n harmonic 91.197 108.390 # CORR_SOURCE5 86 1.0066 - angle_coeff @angle:ce-cf-oh harmonic 88.551 121.690 # CORR_SOURCE5 37 1.2824 - angle_coeff @angle:cf-cf-cf harmonic 65.416 122.110 # SOURCE3_SOURCE5 9 2.4680 - angle_coeff @angle:cf-cf-h4 harmonic 47.341 118.130 # CORR_SOURCE5 44 1.1161 - angle_coeff @angle:cf-cf-ha harmonic 47.662 116.650 # SOURCE3_SOURCE5 1159 0.9686 - angle_coeff @angle:cf-cf-n1 harmonic 84.049 127.150 # CORR 4 - angle_coeff @angle:cf-cf-n2 harmonic 87.472 118.930 # CORR_SOURCE5 13 1.3210 - angle_coeff @angle:c-cf-ha harmonic 47.000 116.460 # SOURCE3_SOURCE5 1028 1.3091 - angle_coeff @angle:ch-cf-ch harmonic 68.393 116.520 # CORR_SOURCE5 35 1.1031 - angle_coeff @angle:ch-cf-ha harmonic 48.557 116.460 # CORR_SOURCE5 58 0.6523 - angle_coeff @angle:ch-cf-n1 harmonic 87.835 119.500 # CORR 2 - angle_coeff @angle:c-cf-n2 harmonic 88.177 114.410 # SOURCE4_SOURCE5 13 1.4243 - angle_coeff @angle:c-cf-n harmonic 83.338 118.450 # CORR_SOURCE5 213 1.4857 - angle_coeff @angle:c-cf-nh harmonic 85.341 115.360 # CORR_SOURCE5 28 2.1980 - angle_coeff @angle:f-c-f harmonic 123.826 107.350 # SOURCE2 2 0.2500 - angle_coeff @angle:h4-cf-n2 harmonic 64.393 121.480 # CORR_SOURCE5 257 1.1842 - angle_coeff @angle:h4-cf-ne harmonic 64.320 120.560 # SOURCE4_SOURCE5 39 0.8435 - angle_coeff @angle:ha-cf-n1 harmonic 65.106 115.960 # CORR 4 - angle_coeff @angle:ha-cf-n2 harmonic 64.979 119.510 # SOURCE3 2 - angle_coeff @angle:ha-cf-nf harmonic 61.414 118.590 # SOURCE3 5 - angle_coeff @angle:ha-cf-nh harmonic 62.516 114.990 # CORR 2 - angle_coeff @angle:ha-cf-p2 harmonic 52.606 120.110 # SOURCE3 1 - angle_coeff @angle:ha-cf-pf harmonic 52.651 119.330 # SOURCE3 6 - angle_coeff @angle:ha-cf-px harmonic 52.873 117.900 # SOURCE3 6 - angle_coeff @angle:ha-cf-py harmonic 53.346 117.990 # SOURCE3_SOURCE5 8 0.8708 - angle_coeff @angle:ha-cf-sx harmonic 41.698 115.450 # SOURCE3 3 - angle_coeff @angle:ha-cf-sy harmonic 42.578 114.860 # SOURCE3 3 - angle_coeff @angle:n2-cf-nh harmonic 110.010 125.090 # CORR_SOURCE5 163 1.6803 - angle_coeff @angle:nf-cf-nf harmonic 106.467 123.870 # SOURCE3 1 - angle_coeff @angle:f-c-o harmonic 118.196 123.440 # SOURCE3 1 - angle_coeff @angle:pf-cf-pf harmonic 97.908 129.790 # SOURCE3 1 - angle_coeff @angle:py-cf-py harmonic 108.039 108.060 # SOURCE3 1 - angle_coeff @angle:f-c-s harmonic 84.396 124.000 # SOURCE2 1 - angle_coeff @angle:sx-cf-sx harmonic 61.727 120.320 # SOURCE3 1 - angle_coeff @angle:sy-cf-sy harmonic 62.867 119.970 # SOURCE3 1 - angle_coeff @angle:c1-cg-ca harmonic 58.572 179.570 # CORR_SOURCE5 38 0.4711 - angle_coeff @angle:c1-cg-cc harmonic 58.934 178.610 # SOURCE4_SOURCE5 13 0.3677 - angle_coeff @angle:c1-cg-ce harmonic 58.989 178.050 # CORR_SOURCE5 15 0.1905 - angle_coeff @angle:c1-cg-cg harmonic 60.378 179.670 # CORR_SOURCE5 90 0.1487 - angle_coeff @angle:c1-cg-ne harmonic 79.305 170.020 # SOURCE3 4 1.1724 - angle_coeff @angle:c1-cg-pe harmonic 75.149 173.290 # SOURCE3 11 4.9305 - angle_coeff @angle:ca-cg-ch harmonic 58.741 179.430 # CORR_SOURCE5 40 0.6103 - angle_coeff @angle:ca-cg-n1 harmonic 74.346 179.490 # CORR_SOURCE5 186 0.6659 - angle_coeff @angle:c-cg-c1 harmonic 58.113 179.140 # SOURCE3 2 - angle_coeff @angle:cc-cg-n1 harmonic 74.809 178.620 # CORR_SOURCE5 43 0.6454 - angle_coeff @angle:ce-cg-ch harmonic 59.157 177.940 # CORR 17 - angle_coeff @angle:ce-cg-n1 harmonic 74.894 177.970 # CORR_SOURCE5 184 1.2220 - angle_coeff @angle:n1-cg-ne harmonic 99.946 174.030 # CORR_SOURCE5 30 0.6173 - angle_coeff @angle:h4-c-o harmonic 66.570 120.700 # SOURCE4_SOURCE5 491 0.4811 - angle_coeff @angle:h5-c-n harmonic 63.496 112.160 # SOURCE4_SOURCE5 98 0.3632 - angle_coeff @angle:h5-c-o harmonic 65.930 123.650 # SOURCE4_SOURCE5 150 0.7654 - angle_coeff @angle:ha-c-ha harmonic 37.443 115.610 # SOURCE3 4 0.0458 - angle_coeff @angle:ha-c-i harmonic 38.168 110.580 # SOURCE3 1 - angle_coeff @angle:ha-c-n harmonic 63.490 112.370 # SOURCE3 4 0.6424 - angle_coeff @angle:ha-c-o harmonic 66.484 121.940 # SOURCE3 51 2.3235 - angle_coeff @angle:ha-c-oh harmonic 64.638 111.820 # SOURCE3 4 1.9375 - angle_coeff @angle:ha-c-os harmonic 64.813 110.340 # SOURCE3 8 1.9344 - angle_coeff @angle:ha-c-s harmonic 44.760 119.560 # SOURCE3 3 0.7586 - angle_coeff @angle:c1-ch-ca harmonic 58.522 179.570 # CORR_SOURCE5 38 0.4711 - angle_coeff @angle:c1-ch-cf harmonic 58.938 178.050 # CORR_SOURCE5 15 0.1905 - angle_coeff @angle:c1-ch-ch harmonic 60.316 179.670 # CORR_SOURCE5 90 0.1487 - angle_coeff @angle:c1-ch-nf harmonic 79.216 170.020 # SOURCE3 4 - angle_coeff @angle:c1-ch-pf harmonic 75.117 173.290 # SOURCE3 11 - angle_coeff @angle:ca-ch-cg harmonic 58.741 179.430 # CORR_SOURCE5 40 0.6103 - angle_coeff @angle:ca-ch-n1 harmonic 74.346 179.490 # CORR_SOURCE5 186 0.6659 - angle_coeff @angle:c-ch-c1 harmonic 58.066 179.140 # SOURCE3 2 - angle_coeff @angle:cd-ch-n1 harmonic 74.807 178.630 # CORR_SOURCE5 49 0.3708 - angle_coeff @angle:cf-ch-cg harmonic 59.157 177.940 # CORR 17 - angle_coeff @angle:cf-ch-n1 harmonic 74.894 177.970 # CORR_SOURCE5 184 1.2220 - angle_coeff @angle:cg-ch-ch harmonic 60.571 179.580 # SOURCE4_SOURCE5 55 0.2973 - angle_coeff @angle:n1-ch-nf harmonic 99.946 174.030 # CORR_SOURCE5 30 0.6173 - angle_coeff @angle:i-c-i harmonic 65.372 116.450 # SOURCE3 1 - angle_coeff @angle:i-c-o harmonic 71.718 122.020 # SOURCE3 4 1.2961 - angle_coeff @angle:f-cl-f harmonic 0.000 87.500 # SOURCE2 1 - angle_coeff @angle:n2-c-n2 harmonic 110.771 110.310 # SOURCE3 1 - angle_coeff @angle:n2-c-o harmonic 111.836 122.500 # SOURCE3 1 - angle_coeff @angle:n4-c-n4 harmonic 99.803 114.640 # SOURCE3 1 - angle_coeff @angle:n4-c-o harmonic 106.610 118.830 # SOURCE3 4 3.8516 - angle_coeff @angle:nc-c-o harmonic 113.330 123.180 # CORR_SOURCE5 172 1.0508 - angle_coeff @angle:nd-c-o harmonic 113.330 123.180 # CORR_SOURCE5 172 1.0508 - angle_coeff @angle:ne-c-ne harmonic 113.088 110.310 # CORR 2 - angle_coeff @angle:ne-c-o harmonic 111.914 125.810 # CORR_SOURCE5 65 1.1135 - angle_coeff @angle:nf-c-nf harmonic 113.088 110.310 # CORR 2 - angle_coeff @angle:nf-c-o harmonic 111.914 125.810 # CORR_SOURCE5 65 1.1135 - angle_coeff @angle:n-c-n harmonic 112.428 113.560 # SOURCE4_SOURCE5 1747 1.4619 - angle_coeff @angle:n-c-nc harmonic 110.397 117.110 # CORR_SOURCE5 131 0.7717 - angle_coeff @angle:n-c-nd harmonic 110.397 117.110 # CORR_SOURCE5 131 0.7717 - angle_coeff @angle:n-c-ne harmonic 113.600 110.260 # SOURCE4_SOURCE5 25 1.7043 - angle_coeff @angle:n-c-o harmonic 113.811 123.050 # SOURCE3_SOURCE5 8454 1.5552 - angle_coeff @angle:n-c-oh harmonic 113.913 112.820 # SOURCE4_SOURCE5 14 1.4518 - angle_coeff @angle:no-c-no harmonic 102.620 109.280 # SOURCE3 1 - angle_coeff @angle:no-c-o harmonic 104.115 125.360 # SOURCE3 1 - angle_coeff @angle:n-c-os harmonic 115.486 109.220 # SOURCE4_SOURCE5 821 0.9352 - angle_coeff @angle:n-c-s harmonic 82.398 124.050 # SOURCE3_SOURCE5 514 1.4099 - angle_coeff @angle:n-c-sh harmonic 81.620 112.970 # SOURCE4_SOURCE5 26 1.1725 - angle_coeff @angle:n-c-ss harmonic 82.496 110.290 # SOURCE4_SOURCE5 160 1.6051 - angle_coeff @angle:oh-c-oh harmonic 116.271 110.560 # SOURCE3 2 0.5498 - angle_coeff @angle:oh-c-s harmonic 83.019 123.440 # SOURCE3 1 - angle_coeff @angle:o-c-o harmonic 118.817 130.250 # SOURCE4_SOURCE5 1037 1.2396 - angle_coeff @angle:o-c-oh harmonic 115.745 122.100 # SOURCE3_SOURCE5 2859 0.8497 - angle_coeff @angle:o-c-os harmonic 114.822 123.250 # SOURCE4_SOURCE5 5492 1.1411 - angle_coeff @angle:o-c-p2 harmonic 96.161 123.100 # SOURCE3 1 - angle_coeff @angle:o-c-p3 harmonic 97.971 120.790 # SOURCE3 1 - angle_coeff @angle:o-c-p5 harmonic 97.881 121.170 # SOURCE4_SOURCE5 18 1.1433 - angle_coeff @angle:o-c-pe harmonic 95.623 123.020 # SOURCE3 3 0.1404 - angle_coeff @angle:o-c-pf harmonic 95.623 123.020 # SOURCE3 3 - angle_coeff @angle:o-c-px harmonic 97.552 119.100 # SOURCE3 1 - angle_coeff @angle:o-c-py harmonic 98.325 122.010 # SOURCE4_SOURCE5 14 1.0132 - angle_coeff @angle:o-c-s4 harmonic 76.764 121.150 # SOURCE3 1 - angle_coeff @angle:o-c-s6 harmonic 77.308 119.450 # SOURCE3 1 - angle_coeff @angle:o-c-s harmonic 85.589 120.440 # SOURCE3 2 - angle_coeff @angle:o-c-sh harmonic 79.543 122.050 # SOURCE3_SOURCE5 10 1.1120 - angle_coeff @angle:os-c-os harmonic 115.283 111.290 # SOURCE4_SOURCE5 32 0.8183 - angle_coeff @angle:o-c-ss harmonic 79.009 123.320 # SOURCE3_SOURCE5 190 1.2053 - angle_coeff @angle:os-c-s harmonic 82.392 125.010 # SOURCE4_SOURCE5 62 1.0980 - angle_coeff @angle:os-c-ss harmonic 82.286 111.400 # SOURCE4_SOURCE5 23 1.7283 - angle_coeff @angle:o-c-sx harmonic 76.145 121.150 # SOURCE3 5 3.6452 - angle_coeff @angle:o-c-sy harmonic 77.559 119.320 # SOURCE3 5 2.4495 - angle_coeff @angle:p2-c-p2 harmonic 100.070 113.750 # SOURCE3 1 - angle_coeff @angle:p3-c-p3 harmonic 99.122 118.040 # SOURCE3 1 - angle_coeff @angle:p3-c-py harmonic 113.947 90.080 # SOURCE3 1 - angle_coeff @angle:p5-c-p5 harmonic 96.866 123.760 # SOURCE3 1 - angle_coeff @angle:ca-cp-ca harmonic 68.877 118.380 # CORR_SOURCE5 959 0.6763 - angle_coeff @angle:ca-cp-cp harmonic 66.121 121.110 # CORR_SOURCE5 1631 1.6425 - angle_coeff @angle:ca-cp-na harmonic 86.507 119.500 # SOURCE4_SOURCE5 59 0.7877 - angle_coeff @angle:ca-cp-nb harmonic 87.071 121.620 # SOURCE4_SOURCE5 174 0.6998 - angle_coeff @angle:cp-cp-cp harmonic 74.761 90.000 # SOURCE3 4 - angle_coeff @angle:cp-cp-cq harmonic 64.283 124.270 # CORR_SOURCE5 8 2.0477 - angle_coeff @angle:cp-cp-nb harmonic 86.053 116.610 # SOURCE4_SOURCE5 235 1.1595 - angle_coeff @angle:pe-c-pe harmonic 99.485 113.770 # SOURCE3 1 - angle_coeff @angle:pf-c-pf harmonic 99.485 113.770 # SOURCE3 1 - angle_coeff @angle:nb-cp-nb harmonic 110.031 125.790 # SOURCE4_SOURCE5 11 0.6658 - angle_coeff @angle:py-c-py harmonic 97.618 123.800 # SOURCE3 1 - angle_coeff @angle:ca-cq-ca harmonic 68.877 118.380 # CORR_SOURCE5 959 0.6763 - angle_coeff @angle:ca-cq-cq harmonic 66.121 121.110 # CORR_SOURCE5 1631 1.6425 - angle_coeff @angle:ca-cq-nb harmonic 87.071 121.620 # SOURCE4_SOURCE5 111 0.7244 - angle_coeff @angle:cp-cq-cq harmonic 64.278 124.290 # CORR_SOURCE5 8 1.4947 - angle_coeff @angle:cq-cq-cq harmonic 74.761 90.000 # SOURCE3 4 - angle_coeff @angle:cq-cq-nb harmonic 86.053 116.610 # SOURCE4_SOURCE5 147 1.1420 - angle_coeff @angle:s4-c-s4 harmonic 63.122 108.810 # SOURCE3 1 - angle_coeff @angle:s6-c-s6 harmonic 61.200 115.750 # SOURCE3 1 - angle_coeff @angle:sh-c-sh harmonic 63.799 115.330 # SOURCE3 1 - angle_coeff @angle:s-c-s harmonic 65.463 126.500 # SOURCE3_SOURCE5 14 1.3489 - angle_coeff @angle:s-c-sh harmonic 63.925 122.650 # SOURCE4_SOURCE5 37 1.5614 - angle_coeff @angle:s-c-ss harmonic 63.724 123.190 # SOURCE3_SOURCE5 85 1.7112 - angle_coeff @angle:ss-c-ss harmonic 64.515 112.420 # SOURCE3_SOURCE5 17 0.4533 - angle_coeff @angle:sx-c-sx harmonic 62.622 108.800 # SOURCE3 1 - angle_coeff @angle:sy-c-sy harmonic 61.356 115.780 # SOURCE3 1 - angle_coeff @angle:c2-cu-cx harmonic 61.131 148.500 # SOURCE4_SOURCE5 23 1.5654 - angle_coeff @angle:c-cu-cu harmonic 98.040 62.600 # SOURCE2 1 - angle_coeff @angle:cu-cu-cx harmonic 105.362 50.800 # SOURCE2 1 - angle_coeff @angle:cu-cu-ha harmonic 46.590 147.730 # SOURCE2 3 2.0950 - angle_coeff @angle:cv-cv-cy harmonic 75.476 94.410 # SOURCE3_SOURCE5 6 0.2122 - angle_coeff @angle:cv-cv-ha harmonic 47.789 133.700 # SOURCE3 2 - angle_coeff @angle:cx-cv-cx harmonic 87.395 63.900 # SOURCE2 1 - angle_coeff @angle:cy-cv-ha harmonic 43.281 132.140 # SOURCE3 2 - angle_coeff @angle:c1-cx-cx harmonic 65.298 119.570 # SOURCE4_SOURCE5 51 1.0503 - angle_coeff @angle:c2-cx-cx harmonic 64.271 120.300 # SOURCE4_SOURCE5 207 2.3490 - angle_coeff @angle:c2-cx-h1 harmonic 47.059 115.860 # SOURCE4_SOURCE5 34 0.6256 - angle_coeff @angle:c2-cx-hc harmonic 47.215 115.150 # SOURCE4_SOURCE5 45 0.9609 - angle_coeff @angle:c2-cx-os harmonic 83.614 116.550 # SOURCE4_SOURCE5 48 1.1122 - angle_coeff @angle:c3-cx-c3 harmonic 64.915 114.240 # SOURCE4_SOURCE5 207 2.2113 - angle_coeff @angle:c3-cx-cx harmonic 63.608 120.100 # SOURCE4_SOURCE5 1739 2.3197 - angle_coeff @angle:c3-cx-h1 harmonic 46.234 115.320 # SOURCE4_SOURCE5 326 1.1035 - angle_coeff @angle:c3-cx-hc harmonic 46.430 114.390 # SOURCE4_SOURCE5 291 1.4379 - angle_coeff @angle:c3-cx-n3 harmonic 81.063 118.500 # SOURCE4 17 2.4897 - angle_coeff @angle:c3-cx-os harmonic 82.886 115.680 # SOURCE4_SOURCE5 616 1.2862 - angle_coeff @angle:ca-cx-cx harmonic 63.720 121.950 # SOURCE4_SOURCE5 197 1.8192 - angle_coeff @angle:ca-cx-h1 harmonic 47.143 114.700 # SOURCE4_SOURCE5 19 0.6393 - angle_coeff @angle:ca-cx-hc harmonic 47.377 113.620 # SOURCE4_SOURCE5 57 0.9227 - angle_coeff @angle:ca-cx-oh harmonic 86.728 112.930 # SOURCE3 1 - angle_coeff @angle:ca-cx-os harmonic 82.823 118.310 # SOURCE4_SOURCE5 18 0.7292 - angle_coeff @angle:c-cx-c3 harmonic 64.445 117.470 # SOURCE4_SOURCE5 71 1.9181 - angle_coeff @angle:cc-cx-cx harmonic 64.711 119.620 # CORR_SOURCE5 73 1.1478 - angle_coeff @angle:cc-cx-hc harmonic 47.813 113.930 # SOURCE4_SOURCE5 44 0.6781 - angle_coeff @angle:c-cx-cx harmonic 64.620 117.970 # SOURCE4_SOURCE5 554 2.1023 - angle_coeff @angle:cd-cx-cx harmonic 64.711 119.620 # CORR_SOURCE5 73 1.1478 - angle_coeff @angle:c-cx-h1 harmonic 46.552 116.550 # SOURCE4_SOURCE5 86 1.1535 - angle_coeff @angle:c-cx-hc harmonic 46.546 116.630 # SOURCE4_SOURCE5 122 1.5743 - angle_coeff @angle:cl-cx-cl harmonic 82.588 110.550 # SOURCE2_SOURCE5 14 0.4864 - angle_coeff @angle:cl-cx-cx harmonic 70.087 119.850 # SOURCE4_SOURCE5 84 0.7070 - angle_coeff @angle:cl-cx-h1 harmonic 48.861 111.430 # SOURCE3 1 - angle_coeff @angle:cl-cx-hc harmonic 47.924 115.800 # SOURCE2 1 - angle_coeff @angle:c-cx-os harmonic 83.552 115.590 # SOURCE4 36 0.8227 - angle_coeff @angle:cu-cx-cu harmonic 95.990 54.600 # SOURCE2 1 - angle_coeff @angle:cu-cx-cx harmonic 92.184 58.450 # SOURCE4_SOURCE5 35 0.3844 - angle_coeff @angle:cu-cx-hc harmonic 46.510 118.570 # SOURCE4_SOURCE5 36 0.6733 - angle_coeff @angle:cx-cx-cx harmonic 90.424 60.000 # SOURCE4_SOURCE5 2370 0.7579 - angle_coeff @angle:cx-cx-cy harmonic 69.603 100.530 # SOURCE3 4 - angle_coeff @angle:cx-cx-f harmonic 85.391 118.550 # SOURCE4_SOURCE5 24 1.1971 - angle_coeff @angle:cx-cx-h1 harmonic 45.959 118.700 # SOURCE3_SOURCE5 1351 1.3656 - angle_coeff @angle:cx-cx-hc harmonic 46.163 117.700 # SOURCE3_SOURCE5 3574 0.9510 - angle_coeff @angle:cx-cx-hx harmonic 45.802 119.610 # SOURCE4_SOURCE5 29 0.1468 - angle_coeff @angle:cx-cx-n3 harmonic 114.892 59.590 # SOURCE4_SOURCE5 400 0.3281 - angle_coeff @angle:cx-cx-na harmonic 79.232 126.020 # SOURCE4_SOURCE5 69 1.6659 - angle_coeff @angle:cx-cx-nh harmonic 115.868 59.170 # SOURCE4_SOURCE5 276 0.6810 - angle_coeff @angle:cx-cx-os harmonic 116.592 59.090 # SOURCE4_SOURCE5 1094 0.5727 - angle_coeff @angle:cy-cx-hc harmonic 44.429 125.430 # SOURCE3 2 - angle_coeff @angle:f-cx-f harmonic 120.884 106.900 # SOURCE2 2 1.4000 - angle_coeff @angle:f-cx-h1 harmonic 65.454 111.680 # SOURCE3 1 - angle_coeff @angle:f-cx-hc harmonic 65.300 112.300 # SOURCE2 1 - angle_coeff @angle:h1-cx-h1 harmonic 37.880 115.460 # SOURCE4_SOURCE5 585 0.3332 - angle_coeff @angle:h1-cx-n3 harmonic 59.281 116.470 # SOURCE4_SOURCE5 463 1.4379 - angle_coeff @angle:h1-cx-n harmonic 60.648 115.050 # SOURCE4_SOURCE5 36 1.2404 - angle_coeff @angle:h1-cx-na harmonic 61.785 108.360 # SOURCE4_SOURCE5 35 1.1443 - angle_coeff @angle:h1-cx-nh harmonic 59.869 116.290 # SOURCE4_SOURCE5 349 1.0287 - angle_coeff @angle:h1-cx-os harmonic 60.853 114.930 # SOURCE3_SOURCE5 531 0.5509 - angle_coeff @angle:h2-cx-h2 harmonic 37.352 119.430 # SOURCE3 1 - angle_coeff @angle:h2-cx-n2 harmonic 58.708 117.180 # SOURCE3 4 - angle_coeff @angle:hc-cx-hc harmonic 38.120 114.430 # SOURCE3_SOURCE5 595 0.4830 - angle_coeff @angle:hc-cx-os harmonic 61.092 114.100 # SOURCE2 1 - angle_coeff @angle:hx-cx-n4 harmonic 58.913 114.470 # SOURCE4_SOURCE5 28 0.1963 - angle_coeff @angle:n2-cx-n2 harmonic 157.396 50.160 # SOURCE3 1 - angle_coeff @angle:n-cx-oh harmonic 107.552 119.750 # SOURCE3 2 - angle_coeff @angle:n-cx-os harmonic 141.311 65.980 # SOURCE3 1 - angle_coeff @angle:oh-cx-oh harmonic 116.883 107.850 # SOURCE3 1 - angle_coeff @angle:oh-cx-os harmonic 108.501 118.120 # SOURCE3 4 1.3581 - angle_coeff @angle:os-cx-os harmonic 106.734 116.050 # SOURCE4_SOURCE5 15 2.1532 - angle_coeff @angle:c2-cy-cy harmonic 68.568 100.400 # SOURCE2 1 - angle_coeff @angle:c3-cy-c3 harmonic 65.146 111.440 # SOURCE4_SOURCE5 53 1.0307 - angle_coeff @angle:c3-cy-cy harmonic 62.618 118.700 # SOURCE4 293 1.8510 - angle_coeff @angle:c3-cy-h1 harmonic 46.561 111.780 # SOURCE4_SOURCE5 309 0.4521 - angle_coeff @angle:c3-cy-hc harmonic 46.907 110.140 # SOURCE3_SOURCE5 291 0.5598 - angle_coeff @angle:c3-cy-n3 harmonic 82.158 113.650 # SOURCE3_SOURCE5 15 2.3547 - angle_coeff @angle:c3-cy-n harmonic 86.069 104.130 # SOURCE4_SOURCE5 306 0.5952 - angle_coeff @angle:c3-cy-os harmonic 83.640 112.310 # SOURCE4_SOURCE5 40 1.1099 - angle_coeff @angle:c-cy-c3 harmonic 63.261 116.710 # SOURCE4_SOURCE5 332 0.5683 - angle_coeff @angle:cc-cy-cy harmonic 62.477 121.220 # CORR_SOURCE5 27 0.4901 - angle_coeff @angle:c-cy-cy harmonic 73.514 85.090 # SOURCE4_SOURCE5 672 0.9017 - angle_coeff @angle:cd-cy-cy harmonic 62.477 121.220 # CORR_SOURCE5 27 0.4901 - angle_coeff @angle:ce-cy-h2 harmonic 45.874 117.400 # SOURCE4_SOURCE5 38 0.5598 - angle_coeff @angle:ce-cy-n harmonic 94.195 87.940 # SOURCE4_SOURCE5 38 0.1933 - angle_coeff @angle:ce-cy-ss harmonic 60.454 120.540 # SOURCE4_SOURCE5 34 1.4182 - angle_coeff @angle:c-cy-h1 harmonic 45.784 113.030 # SOURCE4_SOURCE5 167 0.8137 - angle_coeff @angle:c-cy-hc harmonic 46.135 111.320 # SOURCE3_SOURCE5 246 1.1605 - angle_coeff @angle:cl-cy-cy harmonic 69.535 117.010 # SOURCE3_SOURCE5 41 1.1740 - angle_coeff @angle:cl-cy-h1 harmonic 49.261 106.590 # SOURCE3 1 - angle_coeff @angle:cl-cy-hc harmonic 47.632 114.000 # SOURCE2 1 - angle_coeff @angle:c-cy-n harmonic 80.522 117.340 # SOURCE4_SOURCE5 164 1.1278 - angle_coeff @angle:c-cy-os harmonic 82.061 115.000 # SOURCE4_SOURCE5 17 1.7766 - angle_coeff @angle:cv-cy-cy harmonic 73.645 86.710 # SOURCE4_SOURCE5 30 1.1538 - angle_coeff @angle:cv-cy-hc harmonic 46.478 114.420 # SOURCE4_SOURCE5 25 1.1899 - angle_coeff @angle:cx-cy-cy harmonic 68.163 101.230 # SOURCE3 4 - angle_coeff @angle:cx-cy-hc harmonic 45.715 118.300 # SOURCE2 3 5.7799 - angle_coeff @angle:cy-cy-cy harmonic 72.002 88.400 # SOURCE3_SOURCE5 746 1.4921 - angle_coeff @angle:cy-cy-f harmonic 85.702 112.870 # SOURCE4 13 1.6772 - angle_coeff @angle:cy-cy-h1 harmonic 45.598 113.240 # SOURCE3_SOURCE5 501 1.2112 - angle_coeff @angle:cy-cy-h2 harmonic 44.908 116.780 # SOURCE4_SOURCE5 206 0.8496 - angle_coeff @angle:cy-cy-hc harmonic 45.290 114.790 # SOURCE3_SOURCE5 1632 2.3030 - angle_coeff @angle:cy-cy-n3 harmonic 92.778 87.580 # SOURCE3 4 0.6135 - angle_coeff @angle:cy-cy-n harmonic 91.445 90.630 # SOURCE3_SOURCE5 429 2.2980 - angle_coeff @angle:cy-cy-na harmonic 80.160 119.560 # SOURCE4_SOURCE5 26 0.4777 - angle_coeff @angle:cy-cy-oh harmonic 82.786 114.190 # SOURCE3 4 - angle_coeff @angle:cy-cy-os harmonic 83.069 111.770 # SOURCE4 18 2.1334 - angle_coeff @angle:cy-cy-s6 harmonic 60.829 117.220 # SOURCE4_SOURCE5 19 1.2938 - angle_coeff @angle:cy-cy-ss harmonic 60.567 118.400 # SOURCE4_SOURCE5 183 1.7650 - angle_coeff @angle:h1-cy-h1 harmonic 38.688 109.460 # SOURCE3_SOURCE5 73 0.6101 - angle_coeff @angle:h1-cy-n3 harmonic 59.591 113.930 # SOURCE3_SOURCE5 104 0.9602 - angle_coeff @angle:h1-cy-n harmonic 60.615 111.280 # SOURCE4_SOURCE5 377 0.6736 - angle_coeff @angle:h1-cy-oh harmonic 62.604 111.490 # SOURCE3 2 - angle_coeff @angle:h1-cy-os harmonic 62.029 110.130 # SOURCE3_SOURCE5 45 0.8913 - angle_coeff @angle:h1-cy-s6 harmonic 41.611 111.620 # SOURCE4_SOURCE5 16 1.2135 - angle_coeff @angle:h2-cy-n harmonic 59.772 114.500 # SOURCE4_SOURCE5 213 0.6904 - angle_coeff @angle:h2-cy-os harmonic 62.315 109.190 # SOURCE4_SOURCE5 19 0.6835 - angle_coeff @angle:h2-cy-s6 harmonic 41.906 110.010 # SOURCE4_SOURCE5 29 1.6175 - angle_coeff @angle:h2-cy-ss harmonic 41.997 109.770 # SOURCE4_SOURCE5 214 0.7540 - angle_coeff @angle:hc-cy-hc harmonic 38.780 108.980 # SOURCE3_SOURCE5 313 0.5379 - angle_coeff @angle:n-cy-os harmonic 109.575 107.420 # SOURCE4_SOURCE5 24 2.2897 - angle_coeff @angle:n-cy-s6 harmonic 82.361 103.180 # SOURCE4_SOURCE5 18 0.8204 - angle_coeff @angle:n-cy-ss harmonic 81.655 105.130 # SOURCE4_SOURCE5 165 0.4214 - angle_coeff @angle:nh-cz-nh harmonic 112.563 120.140 # SOURCE4_SOURCE5 67 0.3910 - angle_coeff @angle:br-n1-c1 harmonic 52.125 180.000 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c1 harmonic 65.921 179.920 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c2 harmonic 61.737 177.730 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c3 harmonic 57.795 177.720 # HF/6-31G*_SOURCE5 6 0.4473 - angle_coeff @angle:c1-n1-ca harmonic 60.455 179.990 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-cl harmonic 62.197 179.950 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-f harmonic 73.857 179.960 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-hn harmonic 45.538 179.980 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-i harmonic 49.085 179.950 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n1 harmonic 83.205 180.000 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n2 harmonic 81.640 171.560 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n3 harmonic 76.060 175.590 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n4 harmonic 74.800 179.690 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-na harmonic 75.122 180.000 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-nh harmonic 76.286 176.350 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-o harmonic 77.945 179.950 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-oh harmonic 78.300 174.310 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-os harmonic 77.399 176.610 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p2 harmonic 70.987 172.830 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p3 harmonic 71.573 173.510 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p4 harmonic 70.741 173.640 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p5 harmonic 74.438 177.280 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s2 harmonic 61.878 178.110 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s4 harmonic 56.730 169.600 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s harmonic 54.789 179.990 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s6 harmonic 63.372 175.920 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-sh harmonic 57.243 174.250 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-ss harmonic 56.948 176.060 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-n1 harmonic 77.250 180.000 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-o harmonic 91.430 116.940 # SOURCE3 2 0.0060 - angle_coeff @angle:c2-n1-s harmonic 66.557 118.000 # SOURCE3 2 0.0121 - angle_coeff @angle:c3-n1-n1 harmonic 72.180 180.000 # HF/6-31G* 1 - angle_coeff @angle:ca-n1-n1 harmonic 76.091 180.000 # HF/6-31G* 1 - angle_coeff @angle:ce-n1-o harmonic 89.183 122.400 # CORR 2 - angle_coeff @angle:ce-n1-s harmonic 66.690 117.340 # CORR 2 - angle_coeff @angle:cf-n1-o harmonic 89.183 122.400 # CORR 2 - angle_coeff @angle:cf-n1-s harmonic 66.690 117.340 # CORR 2 - angle_coeff @angle:cl-n1-n1 harmonic 77.983 179.940 # HF/6-31G* 1 - angle_coeff @angle:f-n1-n1 harmonic 92.867 179.930 # HF/6-31G* 1 - angle_coeff @angle:hn-n1-n1 harmonic 57.688 179.910 # HF/6-31G* 1 - angle_coeff @angle:i-n1-n1 harmonic 61.297 179.940 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n1 harmonic 105.090 179.970 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n2 harmonic 102.546 172.850 # HF/6-31G*_SOURCE5 38 0.7957 - angle_coeff @angle:n1-n1-n3 harmonic 95.850 175.090 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n4 harmonic 94.056 179.910 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-na harmonic 94.541 179.970 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-nh harmonic 96.108 176.000 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-o harmonic 98.200 179.940 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-oh harmonic 98.761 173.770 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-os harmonic 97.594 176.120 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p2 harmonic 88.474 174.710 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p3 harmonic 89.510 174.270 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-s harmonic 68.668 180.000 # SOURCE3 1 - angle_coeff @angle:n1-n1-sh harmonic 71.618 175.070 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-ss harmonic 71.507 175.610 # HF/6-31G* 1 - angle_coeff @angle:o-n1-p2 harmonic 107.306 116.050 # SOURCE3 1 - angle_coeff @angle:p2-n1-s harmonic 83.718 119.930 # SOURCE3 1 - angle_coeff @angle:br-n2-br harmonic 64.457 106.600 # SOURCE3 1 - angle_coeff @angle:br-n2-c2 harmonic 60.247 112.400 # SOURCE3 1 - angle_coeff @angle:br-n2-n2 harmonic 76.071 110.420 # SOURCE3 1 - angle_coeff @angle:br-n2-o harmonic 74.480 114.470 # SOURCE3 1 - angle_coeff @angle:br-n2-p2 harmonic 82.651 111.030 # SOURCE3 1 - angle_coeff @angle:br-n2-s harmonic 63.537 115.780 # SOURCE3 1 - angle_coeff @angle:c1-n2-c1 harmonic 77.425 121.100 # SOURCE3 1 - angle_coeff @angle:c1-n2-c3 harmonic 60.897 151.880 # SOURCE3 4 15.8282 - angle_coeff @angle:c1-n2-cl harmonic 68.804 118.800 # SOURCE2 1 - angle_coeff @angle:c1-n2-hn harmonic 52.343 126.500 # SOURCE2 3 7.6267 - angle_coeff @angle:c1-n2-n2 harmonic 97.203 113.400 # SOURCE3 1 - angle_coeff @angle:c1-n2-o harmonic 99.262 113.590 # SOURCE3 1 - angle_coeff @angle:c1-n2-p2 harmonic 88.534 119.570 # SOURCE3 1 - angle_coeff @angle:c1-n2-s harmonic 71.943 117.670 # SOURCE3 1 - angle_coeff @angle:c2-n2-c2 harmonic 73.202 118.180 # SOURCE3 1 - angle_coeff @angle:c2-n2-c3 harmonic 68.517 115.300 # SOURCE3 8 4.2940 - angle_coeff @angle:c2-n2-ca harmonic 72.054 119.940 # SOURCE3 1 - angle_coeff @angle:c2-n2-cl harmonic 70.470 112.640 # SOURCE3 1 - angle_coeff @angle:c2-n2-f harmonic 90.773 108.140 # SOURCE3 1 - angle_coeff @angle:c2-n2-hn harmonic 53.185 110.800 # SOURCE3_SOURCE5 419 0.5563 - angle_coeff @angle:c2-n2-i harmonic 54.902 114.740 # SOURCE3 2 0.0139 - angle_coeff @angle:c2-n2-n1 harmonic 94.708 115.090 # HF/6-31G* 1 - angle_coeff @angle:c2-n2-n2 harmonic 98.476 103.590 # SOURCE3 2 - angle_coeff @angle:c2-n2-n3 harmonic 89.963 118.140 # SOURCE3 1 - angle_coeff @angle:c2-n2-n4 harmonic 78.566 112.220 # SOURCE3 3 0.0406 - angle_coeff @angle:c2-n2-n harmonic 88.873 117.930 # SOURCE4_SOURCE5 32 1.2067 - angle_coeff @angle:c2-n2-na harmonic 88.734 117.580 # SOURCE3 8 1.6671 - angle_coeff @angle:c2-n2-nh harmonic 89.294 117.610 # SOURCE3 6 3.2642 - angle_coeff @angle:c2-n2-no harmonic 86.019 118.020 # SOURCE3_SOURCE5 8 0.7772 - angle_coeff @angle:c2-n2-o harmonic 94.405 116.940 # SOURCE3 1 - angle_coeff @angle:c2-n2-oh harmonic 90.358 111.120 # SOURCE4_SOURCE5 59 1.2303 - angle_coeff @angle:c2-n2-os harmonic 90.019 110.960 # SOURCE4_SOURCE5 46 1.0478 - angle_coeff @angle:c2-n2-p2 harmonic 88.774 116.000 # SOURCE3 1 - angle_coeff @angle:c2-n2-p3 harmonic 80.914 119.300 # SOURCE3 3 2.8489 - angle_coeff @angle:c2-n2-p4 harmonic 82.737 118.770 # SOURCE3 1 - angle_coeff @angle:c2-n2-s4 harmonic 70.138 112.290 # SOURCE3 1 - angle_coeff @angle:c2-n2-s6 harmonic 70.821 116.240 # SOURCE3 1 - angle_coeff @angle:c2-n2-s harmonic 70.719 118.000 # SOURCE3 1 - angle_coeff @angle:c2-n2-sh harmonic 64.926 115.480 # SOURCE3 1 - angle_coeff @angle:c2-n2-ss harmonic 66.888 118.040 # SOURCE3 4 2.2804 - angle_coeff @angle:c3-n2-c3 harmonic 66.122 110.700 # SOURCE3 1 - angle_coeff @angle:c3-n2-ca harmonic 68.205 115.050 # SOURCE4_SOURCE5 12 1.0676 - angle_coeff @angle:c3-n2-ce harmonic 67.437 118.670 # CORR_SOURCE5 270 1.8559 - angle_coeff @angle:c3-n2-cf harmonic 67.437 118.670 # CORR_SOURCE5 270 1.8559 - angle_coeff @angle:c3-n2-hn harmonic 45.854 118.400 # SOURCE3 1 - angle_coeff @angle:c3-n2-n1 harmonic 86.587 116.100 # SOURCE4_SOURCE5 33 0.4557 - angle_coeff @angle:c3-n2-n2 harmonic 87.844 110.840 # SOURCE3_SOURCE5 20 1.2862 - angle_coeff @angle:c3-n2-nh harmonic 86.138 109.990 # SOURCE3 1 - angle_coeff @angle:c3-n2-o harmonic 88.263 112.400 # SOURCE2 1 - angle_coeff @angle:c3-n2-p2 harmonic 85.879 114.210 # SOURCE3 2 2.2772 - angle_coeff @angle:c3-n2-s6 harmonic 68.328 113.840 # SOURCE3 1 - angle_coeff @angle:c3-n2-s harmonic 67.797 116.720 # SOURCE3 1 - angle_coeff @angle:ca-n2-ca harmonic 73.899 112.200 # SOURCE3 1 - angle_coeff @angle:ca-n2-hn harmonic 50.447 120.000 # SOURCE3 1 - angle_coeff @angle:ca-n2-n2 harmonic 93.256 113.530 # SOURCE3 1 - angle_coeff @angle:ca-n2-o harmonic 93.893 116.000 # SOURCE2 1 - angle_coeff @angle:ca-n2-p2 harmonic 87.640 118.110 # SOURCE3 1 - angle_coeff @angle:ca-n2-s harmonic 69.770 120.110 # SOURCE3 1 - angle_coeff @angle:c-n2-c2 harmonic 68.290 120.970 # SOURCE3 1 - angle_coeff @angle:c-n2-c harmonic 64.555 123.800 # SOURCE3 1 - angle_coeff @angle:c-n2-ca harmonic 67.993 120.500 # SOURCE3 1 - angle_coeff @angle:cc-n2-cl harmonic 69.467 115.790 # CORR 2 - angle_coeff @angle:cc-n2-hn harmonic 52.795 111.250 # CORR_SOURCE5 44 0.9238 - angle_coeff @angle:cc-n2-na harmonic 91.793 109.240 # SOURCE4_SOURCE5 23 1.5921 - angle_coeff @angle:cc-n2-nh harmonic 88.704 118.470 # SOURCE4_SOURCE5 13 1.7276 - angle_coeff @angle:cd-n2-cl harmonic 69.467 115.790 # CORR 2 - angle_coeff @angle:cd-n2-hn harmonic 52.795 111.250 # CORR_SOURCE5 44 0.9238 - angle_coeff @angle:ce-n2-hn harmonic 52.954 111.000 # CORR_SOURCE5 129 0.3980 - angle_coeff @angle:ce-n2-n harmonic 88.686 117.980 # CORR_SOURCE5 153 0.9604 - angle_coeff @angle:ce-n2-nh harmonic 88.846 118.340 # CORR_SOURCE5 99 1.0308 - angle_coeff @angle:ce-n2-o harmonic 96.153 112.160 # SOURCE3 1 - angle_coeff @angle:ce-n2-oh harmonic 89.527 112.790 # CORR_SOURCE5 124 1.4261 - angle_coeff @angle:ce-n2-os harmonic 89.131 112.790 # CORR_SOURCE5 58 1.1282 - angle_coeff @angle:ce-n2-s harmonic 71.153 116.280 # SOURCE3 1 - angle_coeff @angle:cf-n2-hn harmonic 52.942 111.050 # CORR_SOURCE5 5 0.7460 - angle_coeff @angle:cf-n2-n harmonic 88.686 117.980 # CORR_SOURCE5 153 0.9604 - angle_coeff @angle:cf-n2-nh harmonic 88.846 118.340 # CORR_SOURCE5 99 1.0308 - angle_coeff @angle:cf-n2-o harmonic 96.153 112.160 # SOURCE3 1 - angle_coeff @angle:cf-n2-oh harmonic 89.527 112.790 # CORR_SOURCE5 124 1.4261 - angle_coeff @angle:cf-n2-os harmonic 89.131 112.790 # CORR_SOURCE5 58 1.1282 - angle_coeff @angle:cf-n2-s harmonic 71.153 116.280 # SOURCE3 1 - angle_coeff @angle:cl-n2-n1 harmonic 90.032 108.700 # SOURCE2 1 - angle_coeff @angle:cl-n2-n2 harmonic 89.183 110.470 # SOURCE3 1 - angle_coeff @angle:cl-n2-o harmonic 87.927 114.030 # SOURCE3 1 - angle_coeff @angle:cl-n2-p2 harmonic 93.146 112.980 # SOURCE3 1 - angle_coeff @angle:cl-n2-s harmonic 72.639 115.770 # SOURCE3 1 - angle_coeff @angle:cx-n2-n2 harmonic 113.932 64.920 # SOURCE3 2 - angle_coeff @angle:f-n2-n2 harmonic 110.866 114.600 # SOURCE2 1 - angle_coeff @angle:f-n2-o harmonic 114.530 110.100 # SOURCE2 1 - angle_coeff @angle:f-n2-p2 harmonic 113.300 107.100 # SOURCE3 1 - angle_coeff @angle:f-n2-s harmonic 88.996 110.730 # SOURCE3 1 - angle_coeff @angle:hn-n2-hn harmonic 38.294 120.000 # SOURCE3 1 - angle_coeff @angle:hn-n2-n1 harmonic 67.682 114.100 # SOURCE2 1 - angle_coeff @angle:hn-n2-n2 harmonic 69.032 105.010 # SOURCE3 19 1.5183 - angle_coeff @angle:hn-n2-ne harmonic 67.706 108.560 # SOURCE3 29 5.5708 - angle_coeff @angle:hn-n2-nf harmonic 67.706 108.560 # SOURCE3 29 - angle_coeff @angle:hn-n2-o harmonic 70.317 107.370 # SOURCE3 1 - angle_coeff @angle:hn-n2-p2 harmonic 59.815 112.090 # SOURCE3 18 4.0663 - angle_coeff @angle:hn-n2-p4 harmonic 55.602 111.330 # SOURCE3 1 - angle_coeff @angle:hn-n2-p5 harmonic 57.476 122.340 # SOURCE3 1 - angle_coeff @angle:hn-n2-pe harmonic 62.556 111.410 # SOURCE3 20 4.9895 - angle_coeff @angle:hn-n2-pf harmonic 62.556 111.410 # SOURCE3 20 - angle_coeff @angle:hn-n2-s2 harmonic 47.686 115.800 # SOURCE2 1 - angle_coeff @angle:hn-n2-s4 harmonic 46.643 111.210 # SOURCE3 1 - angle_coeff @angle:hn-n2-s harmonic 49.437 108.170 # SOURCE3 1 - angle_coeff @angle:hn-n2-s6 harmonic 48.367 111.170 # SOURCE3_SOURCE5 7 0.7012 - angle_coeff @angle:i-n2-n2 harmonic 69.513 111.790 # SOURCE3 1 - angle_coeff @angle:i-n2-o harmonic 67.472 116.820 # SOURCE3 1 - angle_coeff @angle:i-n2-p2 harmonic 77.614 113.260 # SOURCE3 1 - angle_coeff @angle:i-n2-s harmonic 59.644 116.850 # SOURCE3 1 - angle_coeff @angle:n1-n2-n1 harmonic 122.832 112.000 # HF/6-31G* 1 - angle_coeff @angle:n2-n2-n1 harmonic 95.438 180.000 # dac_for_azides 0 - angle_coeff @angle:n2-n2-n2 harmonic 120.662 109.490 # SOURCE3 2 - angle_coeff @angle:n2-n2-n3 harmonic 117.964 108.880 # SOURCE3 1 - angle_coeff @angle:n2-n2-n4 harmonic 101.207 106.450 # SOURCE3 1 - angle_coeff @angle:n2-n2-na harmonic 114.285 112.230 # SOURCE3 1 - angle_coeff @angle:n2-n2-nh harmonic 115.311 111.700 # SOURCE3 5 0.3475 - angle_coeff @angle:n2-n2-no harmonic 114.147 105.970 # SOURCE3 1 - angle_coeff @angle:n2-n2-o harmonic 122.449 110.430 # SOURCE3 1 - angle_coeff @angle:n2-n2-oh harmonic 113.470 111.510 # SOURCE3 1 - angle_coeff @angle:n2-n2-os harmonic 114.570 108.380 # SOURCE3 1 - angle_coeff @angle:n2-n2-p2 harmonic 114.892 109.150 # SOURCE3 1 - angle_coeff @angle:n2-n2-p3 harmonic 104.216 113.050 # SOURCE3 1 - angle_coeff @angle:n2-n2-p4 harmonic 103.768 118.770 # SOURCE3 1 - angle_coeff @angle:n2-n2-p5 harmonic 114.546 110.460 # SOURCE3 1 - angle_coeff @angle:n2-n2-s4 harmonic 90.072 107.300 # SOURCE3 1 - angle_coeff @angle:n2-n2-s6 harmonic 90.924 111.250 # SOURCE3 1 - angle_coeff @angle:n2-n2-s harmonic 89.630 115.910 # SOURCE3 1 - angle_coeff @angle:n2-n2-sh harmonic 83.010 111.100 # SOURCE3 1 - angle_coeff @angle:n2-n2-ss harmonic 86.115 112.140 # SOURCE3 1 - angle_coeff @angle:n3-n2-n3 harmonic 112.191 115.070 # SOURCE3 1 - angle_coeff @angle:n3-n2-o harmonic 117.213 114.000 # SOURCE2 1 - angle_coeff @angle:n3-n2-p2 harmonic 110.501 115.340 # SOURCE3 1 - angle_coeff @angle:n3-n2-s harmonic 87.944 117.130 # SOURCE3 1 - angle_coeff @angle:n4-n2-n4 harmonic 92.222 106.700 # SOURCE3 1 - angle_coeff @angle:n4-n2-o harmonic 99.103 112.200 # SOURCE3 1 - angle_coeff @angle:n4-n2-p2 harmonic 101.387 113.070 # SOURCE3 1 - angle_coeff @angle:n4-n2-s harmonic 78.497 118.500 # SOURCE3 1 - angle_coeff @angle:na-n2-na harmonic 113.061 107.000 # SOURCE3 1 - angle_coeff @angle:na-n2-o harmonic 115.589 113.090 # SOURCE3 1 - angle_coeff @angle:na-n2-p2 harmonic 107.835 119.160 # SOURCE3 1 - angle_coeff @angle:na-n2-s harmonic 86.691 118.260 # SOURCE3 1 - angle_coeff @angle:ne-n2-nh harmonic 114.300 113.340 # CORR_SOURCE5 18 1.2157 - angle_coeff @angle:ne-n2-o harmonic 122.270 110.310 # SOURCE3 1 - angle_coeff @angle:ne-n2-s harmonic 89.426 116.220 # SOURCE3 1 - angle_coeff @angle:nf-n2-nh harmonic 114.300 113.340 # CORR_SOURCE5 18 1.2157 - angle_coeff @angle:nf-n2-o harmonic 122.270 110.310 # SOURCE3 1 - angle_coeff @angle:nf-n2-s harmonic 89.426 116.220 # SOURCE3 1 - angle_coeff @angle:nh-n2-nh harmonic 107.426 121.200 # SOURCE3 1 - angle_coeff @angle:nh-n2-o harmonic 116.027 113.850 # SOURCE4_SOURCE5 33 1.0590 - angle_coeff @angle:nh-n2-p2 harmonic 108.341 118.830 # SOURCE3 2 0.1024 - angle_coeff @angle:nh-n2-s harmonic 87.530 116.900 # SOURCE3 2 0.2276 - angle_coeff @angle:n-n2-n2 harmonic 116.779 108.160 # SOURCE4_SOURCE5 18 0.3340 - angle_coeff @angle:n-n2-o harmonic 114.959 115.110 # SOURCE4_SOURCE5 85 0.2779 - angle_coeff @angle:no-n2-no harmonic 109.483 103.700 # SOURCE3 1 - angle_coeff @angle:no-n2-o harmonic 118.569 100.760 # SOURCE3 1 - angle_coeff @angle:no-n2-p2 harmonic 109.507 111.950 # SOURCE3 1 - angle_coeff @angle:n-n2-p2 harmonic 108.858 117.300 # SOURCE3 1 - angle_coeff @angle:n-n2-s harmonic 87.790 115.740 # SOURCE3 1 - angle_coeff @angle:oh-n2-oh harmonic 114.003 101.700 # SOURCE3 1 - angle_coeff @angle:oh-n2-p2 harmonic 109.132 115.110 # SOURCE3 1 - angle_coeff @angle:oh-n2-s harmonic 86.961 116.080 # SOURCE3 1 - angle_coeff @angle:o-n2-o harmonic 122.337 115.370 # SOURCE3 1 - angle_coeff @angle:o-n2-oh harmonic 114.777 112.150 # SOURCE2 2 1.4500 - angle_coeff @angle:o-n2-os harmonic 115.139 110.350 # SOURCE3 2 0.0042 - angle_coeff @angle:o-n2-p2 harmonic 112.237 116.080 # SOURCE3 1 - angle_coeff @angle:o-n2-p3 harmonic 104.358 113.430 # SOURCE3 1 - angle_coeff @angle:o-n2-p4 harmonic 107.967 110.610 # SOURCE3 1 - angle_coeff @angle:o-n2-p5 harmonic 116.129 109.110 # SOURCE3 1 - angle_coeff @angle:o-n2-pe harmonic 107.813 134.560 # SOURCE3 1 - angle_coeff @angle:o-n2-pf harmonic 107.813 134.560 # SOURCE3 1 - angle_coeff @angle:o-n2-s4 harmonic 90.054 108.910 # SOURCE3 1 - angle_coeff @angle:o-n2-s6 harmonic 91.703 111.340 # SOURCE3 1 - angle_coeff @angle:o-n2-s harmonic 89.978 117.180 # SOURCE3 1 - angle_coeff @angle:o-n2-sh harmonic 81.901 114.980 # SOURCE3 1 - angle_coeff @angle:os-n2-os harmonic 108.669 110.290 # SOURCE3 1 - angle_coeff @angle:os-n2-p2 harmonic 111.268 110.200 # SOURCE3 1 - angle_coeff @angle:o-n2-ss harmonic 85.259 115.770 # SOURCE3_SOURCE5 7 0.2342 - angle_coeff @angle:os-n2-s harmonic 88.194 112.230 # SOURCE3 1 - angle_coeff @angle:p2-n2-p2 harmonic 113.183 116.800 # SOURCE3 1 - angle_coeff @angle:p2-n2-p3 harmonic 103.997 124.480 # SOURCE3 1 - angle_coeff @angle:p2-n2-p4 harmonic 103.837 128.370 # SOURCE3 1 - angle_coeff @angle:p2-n2-p5 harmonic 110.289 123.470 # SOURCE3 1 - angle_coeff @angle:p2-n2-s4 harmonic 89.884 112.100 # SOURCE3 1 - angle_coeff @angle:p2-n2-s6 harmonic 90.002 115.700 # SOURCE3 1 - angle_coeff @angle:p2-n2-s harmonic 89.517 117.840 # SOURCE3 1 - angle_coeff @angle:p2-n2-sh harmonic 83.828 118.450 # SOURCE3 1 - angle_coeff @angle:p2-n2-ss harmonic 85.455 120.430 # SOURCE3 1 - angle_coeff @angle:p3-n2-p3 harmonic 101.430 120.400 # SOURCE3 1 - angle_coeff @angle:p3-n2-s harmonic 83.445 120.860 # SOURCE3 1 - angle_coeff @angle:p4-n2-s harmonic 81.102 131.840 # SOURCE3 1 - angle_coeff @angle:p5-n2-p5 harmonic 111.803 120.600 # SOURCE3 1 - angle_coeff @angle:p5-n2-s harmonic 88.930 119.890 # SOURCE3 1 - angle_coeff @angle:pe-n2-s harmonic 92.311 115.730 # SOURCE3 1 - angle_coeff @angle:pf-n2-s harmonic 92.311 115.730 # SOURCE3 1 - angle_coeff @angle:s4-n2-s4 harmonic 67.822 119.180 # SOURCE3 1 - angle_coeff @angle:s4-n2-s6 harmonic 68.983 119.180 # SOURCE3 1 - angle_coeff @angle:s6-n2-s6 harmonic 70.275 119.180 # SOURCE3 1 - angle_coeff @angle:sh-n2-sh harmonic 61.611 123.930 # SOURCE3 1 - angle_coeff @angle:sh-n2-ss harmonic 63.026 123.930 # SOURCE3 1 - angle_coeff @angle:s-n2-s harmonic 70.359 120.880 # SOURCE3 1 - angle_coeff @angle:s-n2-s4 harmonic 71.109 113.000 # SOURCE3 1 - angle_coeff @angle:s-n2-s6 harmonic 70.436 119.610 # SOURCE3 1 - angle_coeff @angle:s-n2-sh harmonic 65.341 122.050 # SOURCE3 1 - angle_coeff @angle:s-n2-ss harmonic 68.418 118.190 # SOURCE3 1 - angle_coeff @angle:ss-n2-ss harmonic 64.662 123.930 # SOURCE3 1 - angle_coeff @angle:br-n3-br harmonic 67.124 107.150 # SOURCE3 1 - angle_coeff @angle:br-n3-c3 harmonic 63.925 106.930 # SOURCE3 2 - angle_coeff @angle:c1-n3-c1 harmonic 68.156 123.340 # SOURCE3 1 - angle_coeff @angle:c1-n3-f harmonic 91.888 104.700 # SOURCE2 1 - angle_coeff @angle:c1-n3-hn harmonic 50.216 114.780 # SOURCE3_SOURCE5 7 0.4776 - angle_coeff @angle:c1-n3-o harmonic 89.192 116.630 # SOURCE3 1 - angle_coeff @angle:c2-n3-c2 harmonic 68.168 124.680 # SOURCE3 1 - angle_coeff @angle:c2-n3-hn harmonic 49.470 119.380 # SOURCE3 1 - angle_coeff @angle:c3-n3-c3 harmonic 65.697 112.350 # SOURCE3_SOURCE5 10425 1.3688 - angle_coeff @angle:c3-n3-cl harmonic 72.005 107.230 # SOURCE3 3 0.3673 - angle_coeff @angle:c3-n3-cx harmonic 64.536 116.000 # SOURCE4_SOURCE5 93 0.9654 - angle_coeff @angle:c3-n3-cy harmonic 63.919 117.550 # SOURCE4_SOURCE5 52 1.6649 - angle_coeff @angle:c3-n3-f harmonic 88.810 103.130 # SOURCE3 2 - angle_coeff @angle:c3-n3-hn harmonic 47.782 109.290 # SOURCE3_SOURCE5 6742 0.6614 - angle_coeff @angle:c3-n3-i harmonic 60.375 108.480 # SOURCE3 2 - angle_coeff @angle:c3-n3-n2 harmonic 83.514 118.750 # SOURCE2 2 2.6500 - angle_coeff @angle:c3-n3-n3 harmonic 83.494 110.800 # SOURCE3_SOURCE5 91 1.4698 - angle_coeff @angle:c3-n3-n4 harmonic 84.250 109.650 # SOURCE3 3 0.1146 - angle_coeff @angle:c3-n3-n harmonic 84.170 111.710 # SOURCE4_SOURCE5 108 1.7154 - angle_coeff @angle:c3-n3-nh harmonic 83.840 111.770 # SOURCE4_SOURCE5 54 1.2232 - angle_coeff @angle:c3-n3-no harmonic 82.437 116.930 # SOURCE3_SOURCE5 25 0.8475 - angle_coeff @angle:c3-n3-o harmonic 86.116 113.310 # SOURCE3 5 8.9081 - angle_coeff @angle:c3-n3-oh harmonic 85.913 106.490 # SOURCE4_SOURCE5 51 1.1723 - angle_coeff @angle:c3-n3-os harmonic 85.469 105.800 # SOURCE4_SOURCE5 28 1.5996 - angle_coeff @angle:c3-n3-p3 harmonic 79.872 119.670 # SOURCE3_SOURCE5 17 1.9089 - angle_coeff @angle:c3-n3-p5 harmonic 81.775 119.860 # SOURCE4_SOURCE5 188 2.0452 - angle_coeff @angle:c3-n3-s4 harmonic 62.997 114.490 # SOURCE3_SOURCE5 8 1.8120 - angle_coeff @angle:c3-n3-s6 harmonic 64.550 116.550 # SOURCE4_SOURCE5 179 1.8765 - angle_coeff @angle:c3-n3-s harmonic 63.268 110.020 # SOURCE3 1 - angle_coeff @angle:c3-n3-sh harmonic 63.898 112.700 # SOURCE3 1 - angle_coeff @angle:c3-n3-ss harmonic 63.312 116.250 # SOURCE3_SOURCE5 14 1.9512 - angle_coeff @angle:c3-n3-sy harmonic 64.295 115.250 # SOURCE4_SOURCE5 250 1.7586 - angle_coeff @angle:cl-n3-cl harmonic 80.378 108.280 # SOURCE3 1 - angle_coeff @angle:cl-n3-hn harmonic 48.266 104.390 # SOURCE3 2 - angle_coeff @angle:cl-n3-n3 harmonic 90.354 107.650 # SOURCE3 1 - angle_coeff @angle:cx-n3-cx harmonic 89.029 60.730 # SOURCE4_SOURCE5 147 0.2518 - angle_coeff @angle:cx-n3-hn harmonic 47.500 109.830 # SOURCE4_SOURCE5 76 0.6684 - angle_coeff @angle:cx-n3-p5 harmonic 81.827 119.410 # SOURCE4_SOURCE5 173 1.2386 - angle_coeff @angle:cx-n3-py harmonic 80.259 121.750 # SOURCE4_SOURCE5 20 1.0295 - angle_coeff @angle:cy-n3-cy harmonic 72.263 91.110 # SOURCE4_SOURCE5 36 0.9119 - angle_coeff @angle:cy-n3-hn harmonic 47.059 110.670 # SOURCE4_SOURCE5 48 0.9592 - angle_coeff @angle:f-n3-f harmonic 115.777 102.220 # SOURCE2 4 0.7562 - angle_coeff @angle:f-n3-hn harmonic 65.935 99.800 # SOURCE2 1 - angle_coeff @angle:hn-n3-hn harmonic 40.828 106.400 # SOURCE3_SOURCE5 2019 0.9777 - angle_coeff @angle:hn-n3-i harmonic 36.749 109.980 # SOURCE3 2 - angle_coeff @angle:hn-n3-n1 harmonic 64.085 110.170 # HF/6-31G* 1 - angle_coeff @angle:hn-n3-n2 harmonic 63.293 115.940 # SOURCE3 1 - angle_coeff @angle:hn-n3-n3 harmonic 61.180 107.680 # SOURCE3_SOURCE5 107 1.7630 - angle_coeff @angle:hn-n3-n4 harmonic 61.852 106.910 # SOURCE3_SOURCE5 18 0.7068 - angle_coeff @angle:hn-n3-n harmonic 62.520 108.120 # SOURCE3_SOURCE5 90 1.1435 - angle_coeff @angle:hn-n3-na harmonic 61.963 107.890 # SOURCE3 1 - angle_coeff @angle:hn-n3-nh harmonic 62.016 108.310 # SOURCE3_SOURCE5 85 1.2609 - angle_coeff @angle:hn-n3-no harmonic 63.767 104.780 # SOURCE3 3 1.1126 - angle_coeff @angle:hn-n3-o harmonic 65.058 113.320 # SOURCE3 3 4.3945 - angle_coeff @angle:hn-n3-oh harmonic 63.840 102.300 # SOURCE3_SOURCE5 14 0.6850 - angle_coeff @angle:hn-n3-os harmonic 62.667 102.750 # SOURCE3_SOURCE5 43 0.6086 - angle_coeff @angle:hn-n3-p2 harmonic 55.368 120.260 # SOURCE3 1 - angle_coeff @angle:hn-n3-p3 harmonic 54.032 116.890 # SOURCE3 9 3.8816 - angle_coeff @angle:hn-n3-p4 harmonic 56.121 113.050 # SOURCE3 2 - angle_coeff @angle:hn-n3-p5 harmonic 56.803 114.320 # SOURCE3_SOURCE5 63 1.6600 - angle_coeff @angle:hn-n3-s4 harmonic 42.895 109.140 # SOURCE3_SOURCE5 13 1.2903 - angle_coeff @angle:hn-n3-s harmonic 41.811 109.470 # SOURCE3 1 - angle_coeff @angle:hn-n3-s6 harmonic 45.126 109.600 # SOURCE4_SOURCE5 234 1.2605 - angle_coeff @angle:hn-n3-sh harmonic 43.414 108.670 # SOURCE3 3 2.5025 - angle_coeff @angle:hn-n3-ss harmonic 43.417 110.830 # SOURCE3_SOURCE5 14 1.1613 - angle_coeff @angle:hn-n3-sy harmonic 44.457 109.500 # SOURCE4_SOURCE5 617 0.8005 - angle_coeff @angle:i-n3-i harmonic 65.458 111.270 # SOURCE3 1 - angle_coeff @angle:n1-n3-n1 harmonic 111.350 113.210 # HF/6-31G* 1 - angle_coeff @angle:n2-n3-n2 harmonic 110.449 118.730 # SOURCE3 1 - angle_coeff @angle:n2-n3-o harmonic 113.356 114.910 # SOURCE3 1 - angle_coeff @angle:n3-n3-n3 harmonic 107.918 105.710 # SOURCE3 3 0.3561 - angle_coeff @angle:n4-n3-n4 harmonic 104.995 113.480 # SOURCE3 1 - angle_coeff @angle:n4-n3-nh harmonic 108.598 107.140 # SOURCE3 1 - angle_coeff @angle:na-n3-na harmonic 106.431 112.000 # SOURCE3 1 - angle_coeff @angle:nh-n3-nh harmonic 109.151 107.150 # SOURCE3 1 - angle_coeff @angle:n-n3-n harmonic 108.332 110.550 # SOURCE3 1 - angle_coeff @angle:no-n3-no harmonic 106.581 115.260 # SOURCE3 1 - angle_coeff @angle:oh-n3-oh harmonic 109.190 107.180 # SOURCE3 1 - angle_coeff @angle:o-n3-o harmonic 109.294 126.140 # SOURCE3 1 - angle_coeff @angle:o-n3-p2 harmonic 106.891 117.020 # SOURCE3 1 - angle_coeff @angle:o-n3-p4 harmonic 105.671 116.650 # SOURCE3 1 - angle_coeff @angle:o-n3-s4 harmonic 80.957 114.090 # SOURCE3 1 - angle_coeff @angle:o-n3-s6 harmonic 84.368 113.800 # SOURCE3 1 - angle_coeff @angle:o-n3-s harmonic 77.548 119.810 # SOURCE3 1 - angle_coeff @angle:os-n3-os harmonic 107.574 106.520 # SOURCE3 1 - angle_coeff @angle:p2-n3-p2 harmonic 103.056 130.130 # SOURCE3 1 - angle_coeff @angle:p3-n3-p3 harmonic 104.144 118.740 # SOURCE3 3 3.3755 - angle_coeff @angle:p4-n3-p4 harmonic 107.254 116.350 # SOURCE3 1 - angle_coeff @angle:p5-n3-p5 harmonic 107.603 119.420 # SOURCE3 1 - angle_coeff @angle:s4-n3-s4 harmonic 62.022 120.020 # SOURCE3 1 - angle_coeff @angle:s4-n3-s6 harmonic 63.190 120.950 # SOURCE3 1 - angle_coeff @angle:s6-n3-s6 harmonic 65.471 118.540 # SOURCE3_SOURCE5 18 1.1456 - angle_coeff @angle:sh-n3-sh harmonic 62.936 118.630 # SOURCE3 1 - angle_coeff @angle:sh-n3-ss harmonic 62.938 119.670 # SOURCE3 1 - angle_coeff @angle:s-n3-s harmonic 58.040 131.360 # SOURCE3 1 - angle_coeff @angle:ss-n3-ss harmonic 63.249 119.570 # SOURCE3 1 - angle_coeff @angle:br-n4-br harmonic 65.719 114.820 # SOURCE3 1 - angle_coeff @angle:br-n4-hn harmonic 41.251 108.440 # SOURCE3 7 0.5630 - angle_coeff @angle:c1-n4-c1 harmonic 67.454 113.870 # SOURCE3 1 - angle_coeff @angle:c1-n4-hn harmonic 48.997 110.190 # SOURCE3 7 1.0847 - angle_coeff @angle:c2-n4-c2 harmonic 63.556 112.580 # SOURCE3 1 - angle_coeff @angle:c2-n4-c3 harmonic 64.050 110.960 # SOURCE4 13 2.4632 - angle_coeff @angle:c2-n4-hn harmonic 46.094 110.370 # SOURCE3_SOURCE5 39 1.1227 - angle_coeff @angle:c3-n4-c3 harmonic 64.460 109.660 # SOURCE3_SOURCE5 2931 1.1695 - angle_coeff @angle:c3-n4-ca harmonic 64.770 110.530 # SOURCE4_SOURCE5 127 1.4968 - angle_coeff @angle:c3-n4-cc harmonic 64.438 111.040 # SOURCE4_SOURCE5 18 1.4876 - angle_coeff @angle:c3-n4-cl harmonic 71.792 108.040 # SOURCE3 3 - angle_coeff @angle:c3-n4-hn harmonic 46.193 110.110 # SOURCE3 100 1.3136 - angle_coeff @angle:c3-n4-n3 harmonic 83.568 107.700 # SOURCE3_SOURCE5 11 1.5498 - angle_coeff @angle:c3-n4-n4 harmonic 79.845 114.070 # SOURCE3 4 - angle_coeff @angle:c3-n4-n harmonic 82.738 109.740 # SOURCE4_SOURCE5 17 2.0520 - angle_coeff @angle:c3-n4-nh harmonic 81.141 111.730 # SOURCE3 1 - angle_coeff @angle:c3-n4-no harmonic 81.756 109.080 # SOURCE3 1 - angle_coeff @angle:c3-n4-o harmonic 84.145 110.520 # SOURCE3_SOURCE5 7 0.8910 - angle_coeff @angle:c3-n4-oh harmonic 82.047 113.730 # SOURCE3 1 - angle_coeff @angle:c3-n4-os harmonic 83.903 107.420 # SOURCE3 3 3.5920 - angle_coeff @angle:c3-n4-p2 harmonic 74.897 112.520 # SOURCE3 1 - angle_coeff @angle:c3-n4-p3 harmonic 77.458 110.730 # SOURCE3 3 2.1084 - angle_coeff @angle:c3-n4-p5 harmonic 78.172 113.220 # SOURCE3 3 0.4021 - angle_coeff @angle:c3-n4-s4 harmonic 58.766 108.230 # SOURCE3 3 0.4195 - angle_coeff @angle:c3-n4-s6 harmonic 59.297 111.560 # SOURCE3 3 1.8851 - angle_coeff @angle:c3-n4-s harmonic 60.776 113.550 # SOURCE3 1 - angle_coeff @angle:c3-n4-sh harmonic 60.690 115.810 # SOURCE3 1 - angle_coeff @angle:c3-n4-ss harmonic 61.231 113.680 # SOURCE3 3 1.1405 - angle_coeff @angle:ca-n4-ca harmonic 64.228 114.480 # SOURCE3 1 - angle_coeff @angle:ca-n4-hn harmonic 46.901 110.500 # SOURCE3_SOURCE5 23 1.4863 - angle_coeff @angle:c-n4-c harmonic 63.305 108.610 # SOURCE3 1 - angle_coeff @angle:c-n4-hn harmonic 44.970 111.120 # SOURCE3_SOURCE5 17 0.9627 - angle_coeff @angle:cl-n4-cl harmonic 79.101 114.910 # SOURCE3 1 - angle_coeff @angle:cl-n4-hn harmonic 48.065 108.870 # SOURCE3 7 0.7719 - angle_coeff @angle:f-n4-f harmonic 120.491 109.050 # SOURCE3 1 - angle_coeff @angle:f-n4-hn harmonic 67.122 108.390 # SOURCE3 4 - angle_coeff @angle:hn-n4-hn harmonic 40.020 108.300 # SOURCE3_SOURCE5 588 1.8224 - angle_coeff @angle:hn-n4-i harmonic 37.762 108.720 # SOURCE3 7 1.2717 - angle_coeff @angle:hn-n4-n1 harmonic 63.803 109.390 # HF/6-31G* 1 - angle_coeff @angle:hn-n4-n2 harmonic 52.071 109.680 # SOURCE3 19 0.6266 - angle_coeff @angle:hn-n4-n3 harmonic 60.801 110.400 # SOURCE3 11 0.7307 - angle_coeff @angle:hn-n4-n4 harmonic 59.235 108.660 # SOURCE3 18 1.2967 - angle_coeff @angle:hn-n4-n harmonic 61.091 109.080 # SOURCE3 13 1.6047 - angle_coeff @angle:hn-n4-na harmonic 60.973 109.090 # SOURCE3_SOURCE5 31 1.0459 - angle_coeff @angle:hn-n4-nh harmonic 59.568 109.920 # SOURCE3 12 0.7304 - angle_coeff @angle:hn-n4-no harmonic 60.590 104.380 # SOURCE3 2 - angle_coeff @angle:hn-n4-o harmonic 63.200 111.350 # SOURCE3_SOURCE5 11 1.4866 - angle_coeff @angle:hn-n4-oh harmonic 62.612 108.090 # SOURCE3 6 1.6728 - angle_coeff @angle:hn-n4-os harmonic 61.427 109.390 # SOURCE3 10 1.4403 - angle_coeff @angle:hn-n4-p2 harmonic 48.678 110.500 # SOURCE3 25 1.0664 - angle_coeff @angle:hn-n4-p3 harmonic 50.742 109.890 # SOURCE3 10 2.3870 - angle_coeff @angle:hn-n4-p4 harmonic 48.617 111.330 # SOURCE3 3 - angle_coeff @angle:hn-n4-p5 harmonic 52.339 110.000 # SOURCE3 10 1.0282 - angle_coeff @angle:hn-n4-py harmonic 48.319 117.890 # SOURCE3 8 - angle_coeff @angle:hn-n4-s4 harmonic 37.298 110.100 # SOURCE3 6 0.8471 - angle_coeff @angle:hn-n4-s harmonic 41.320 106.890 # SOURCE3 6 1.0775 - angle_coeff @angle:hn-n4-s6 harmonic 38.875 108.940 # SOURCE3 10 0.5715 - angle_coeff @angle:hn-n4-sh harmonic 41.549 108.560 # SOURCE3 6 0.8535 - angle_coeff @angle:hn-n4-ss harmonic 41.406 109.170 # SOURCE3 10 0.8455 - angle_coeff @angle:i-n4-i harmonic 64.315 118.490 # SOURCE3 1 - angle_coeff @angle:n1-n4-n1 harmonic 111.792 110.670 # HF/6-31G* 1 - angle_coeff @angle:n2-n4-n2 harmonic 91.394 108.640 # SOURCE3 1 - angle_coeff @angle:n3-n4-n3 harmonic 106.128 111.070 # SOURCE3 1 - angle_coeff @angle:n4-n4-n4 harmonic 100.290 115.490 # SOURCE3 1 - angle_coeff @angle:na-n4-na harmonic 101.917 119.600 # SOURCE3 1 - angle_coeff @angle:nh-n4-nh harmonic 104.319 109.380 # SOURCE3 1 - angle_coeff @angle:n-n4-n harmonic 102.552 118.620 # SOURCE3 1 - angle_coeff @angle:oh-n4-oh harmonic 109.836 108.190 # SOURCE3 1 - angle_coeff @angle:o-n4-o harmonic 106.848 120.970 # SOURCE3 1 - angle_coeff @angle:os-n4-os harmonic 110.159 104.400 # SOURCE3 1 - angle_coeff @angle:p2-n4-p2 harmonic 94.721 113.910 # SOURCE3 2 - angle_coeff @angle:p3-n4-p3 harmonic 94.786 121.380 # SOURCE3 1 - angle_coeff @angle:p5-n4-p5 harmonic 103.704 107.020 # SOURCE3 1 - angle_coeff @angle:py-n4-py harmonic 123.558 69.790 # SOURCE3 2 - angle_coeff @angle:s4-n4-s4 harmonic 56.264 115.430 # SOURCE3 1 - angle_coeff @angle:s6-n4-s6 harmonic 59.515 109.510 # SOURCE3 1 - angle_coeff @angle:sh-n4-sh harmonic 62.034 112.590 # SOURCE3 1 - angle_coeff @angle:s-n4-s harmonic 58.304 124.550 # SOURCE3 1 - angle_coeff @angle:ss-n4-ss harmonic 62.955 109.200 # SOURCE3 1 - angle_coeff @angle:br-na-br harmonic 61.086 123.000 # SOURCE3 1 - angle_coeff @angle:br-na-c2 harmonic 64.788 100.480 # SOURCE3 2 1.0536 - angle_coeff @angle:br-na-ca harmonic 58.177 124.810 # SOURCE3 1 - angle_coeff @angle:br-na-cc harmonic 58.230 124.620 # SOURCE3 3 0.5348 - angle_coeff @angle:br-na-cd harmonic 58.230 124.620 # SOURCE3 3 - angle_coeff @angle:br-na-nc harmonic 74.547 119.420 # SOURCE3 4 1.6703 - angle_coeff @angle:br-na-nd harmonic 74.550 119.420 # SOURCE3 4 - angle_coeff @angle:br-na-os harmonic 79.164 104.990 # SOURCE3 1 - angle_coeff @angle:br-na-p2 harmonic 78.377 121.010 # SOURCE3 1 - angle_coeff @angle:br-na-pc harmonic 78.871 120.260 # SOURCE3 3 2.1456 - angle_coeff @angle:br-na-pd harmonic 78.871 120.260 # SOURCE3 3 - angle_coeff @angle:br-na-ss harmonic 63.599 112.280 # SOURCE3 1 - angle_coeff @angle:c1-na-c1 harmonic 69.174 117.200 # SOURCE3 1 - angle_coeff @angle:c1-na-c2 harmonic 65.944 125.200 # SOURCE3 1 - angle_coeff @angle:c1-na-ca harmonic 67.645 120.570 # SOURCE3 1 - angle_coeff @angle:c1-na-cc harmonic 67.523 121.350 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-cd harmonic 67.523 121.350 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-nc harmonic 85.715 120.240 # SOURCE3 4 1.6849 - angle_coeff @angle:c1-na-nd harmonic 85.768 120.240 # SOURCE3 4 - angle_coeff @angle:c1-na-os harmonic 87.875 106.960 # SOURCE3 2 - angle_coeff @angle:c1-na-p2 harmonic 79.771 122.250 # SOURCE3 1 - angle_coeff @angle:c1-na-pc harmonic 80.652 121.480 # SOURCE3 3 2.1681 - angle_coeff @angle:c1-na-pd harmonic 80.652 121.480 # SOURCE3 3 - angle_coeff @angle:c1-na-ss harmonic 63.670 118.300 # SOURCE3 1 - angle_coeff @angle:c2-na-c2 harmonic 69.273 110.370 # SOURCE3 6 0.5121 - angle_coeff @angle:c2-na-c3 harmonic 65.723 117.200 # SOURCE3 2 - angle_coeff @angle:c2-na-ca harmonic 65.505 124.970 # SOURCE4_SOURCE5 19 0.9360 - angle_coeff @angle:c2-na-cc harmonic 65.181 126.550 # SOURCE3_SOURCE5 47 1.6996 - angle_coeff @angle:c2-na-cd harmonic 65.181 126.550 # SOURCE3_SOURCE5 47 1.6996 - angle_coeff @angle:c2-na-cl harmonic 73.039 101.010 # SOURCE3 2 1.5799 - angle_coeff @angle:c2-na-f harmonic 90.731 103.110 # SOURCE3 1 - angle_coeff @angle:c2-na-hn harmonic 47.660 119.280 # SOURCE3 14 6.6027 - angle_coeff @angle:c2-na-i harmonic 62.480 106.740 # SOURCE3 1 - angle_coeff @angle:c2-na-n1 harmonic 83.043 124.810 # HF/6-31G* 1 - angle_coeff @angle:c2-na-n2 harmonic 82.486 125.000 # SOURCE3 1 - angle_coeff @angle:c2-na-n3 harmonic 81.036 124.800 # SOURCE3 1 - angle_coeff @angle:c2-na-n4 harmonic 81.740 121.320 # SOURCE3 1 - angle_coeff @angle:c2-na-n harmonic 81.447 124.700 # SOURCE3 1 - angle_coeff @angle:c2-na-na harmonic 81.658 124.600 # SOURCE3 1 - angle_coeff @angle:c2-na-nc harmonic 84.246 120.800 # CORR_SOURCE5 5 1.0225 - angle_coeff @angle:c2-na-nd harmonic 84.294 120.800 # CORR_SOURCE5 5 1.0225 - angle_coeff @angle:c2-na-nh harmonic 81.563 124.980 # SOURCE3 1 - angle_coeff @angle:c2-na-no harmonic 80.798 124.200 # SOURCE3 1 - angle_coeff @angle:c2-na-o harmonic 85.559 125.900 # SOURCE3 1 - angle_coeff @angle:c2-na-oh harmonic 82.136 123.900 # SOURCE3 1 - angle_coeff @angle:c2-na-os harmonic 85.429 110.330 # SOURCE3 4 3.2172 - angle_coeff @angle:c2-na-p2 harmonic 79.329 122.140 # SOURCE3 1 - angle_coeff @angle:c2-na-p3 harmonic 77.626 126.100 # SOURCE3 1 - angle_coeff @angle:c2-na-p4 harmonic 84.849 125.000 # SOURCE3 1 - angle_coeff @angle:c2-na-p5 harmonic 79.565 125.100 # SOURCE3 1 - angle_coeff @angle:c2-na-pc harmonic 80.116 121.560 # SOURCE3 3 1.6252 - angle_coeff @angle:c2-na-pd harmonic 80.116 121.560 # SOURCE3 3 - angle_coeff @angle:c2-na-s4 harmonic 59.943 124.900 # SOURCE3 1 - angle_coeff @angle:c2-na-s6 harmonic 61.964 124.400 # SOURCE3 1 - angle_coeff @angle:c2-na-s harmonic 60.479 125.800 # SOURCE3 1 - angle_coeff @angle:c2-na-sh harmonic 61.837 125.100 # SOURCE3 1 - angle_coeff @angle:c2-na-ss harmonic 64.023 115.530 # SOURCE3 5 1.4036 - angle_coeff @angle:c3-na-c3 harmonic 62.214 125.590 # SOURCE3 1 - angle_coeff @angle:c3-na-ca harmonic 64.155 124.360 # SOURCE3 5 4.2557 - angle_coeff @angle:c3-na-cc harmonic 63.695 126.460 # SOURCE3_SOURCE5 2025 1.8293 - angle_coeff @angle:c3-na-cd harmonic 63.695 126.460 # SOURCE3_SOURCE5 2025 1.8293 - angle_coeff @angle:c3-na-cp harmonic 65.414 119.620 # SOURCE4_SOURCE5 17 0.4924 - angle_coeff @angle:c3-na-n2 harmonic 82.460 119.240 # SOURCE4_SOURCE5 15 0.8410 - angle_coeff @angle:c3-na-n harmonic 83.711 112.880 # SOURCE4_SOURCE5 34 0.6363 - angle_coeff @angle:c3-na-nc harmonic 82.430 120.180 # SOURCE3_SOURCE5 266 0.9487 - angle_coeff @angle:c3-na-nd harmonic 82.472 120.180 # SOURCE3_SOURCE5 266 0.9487 - angle_coeff @angle:c3-na-os harmonic 86.002 104.390 # SOURCE3 3 1.2017 - angle_coeff @angle:c3-na-p2 harmonic 78.161 123.120 # SOURCE3 1 - angle_coeff @angle:c3-na-pc harmonic 79.034 122.110 # SOURCE3 3 2.8504 - angle_coeff @angle:c3-na-pd harmonic 79.034 122.110 # SOURCE3 3 - angle_coeff @angle:c3-na-sh harmonic 65.096 110.280 # SOURCE3 1 - angle_coeff @angle:c3-na-ss harmonic 64.618 110.870 # SOURCE3 3 0.8260 - angle_coeff @angle:ca-na-ca harmonic 67.261 120.050 # SOURCE4_SOURCE5 899 1.7177 - angle_coeff @angle:ca-na-cc harmonic 69.377 113.150 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cd harmonic 69.377 113.150 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cl harmonic 65.846 124.790 # SOURCE3 1 - angle_coeff @angle:ca-na-cp harmonic 67.035 120.860 # SOURCE4_SOURCE5 58 1.3836 - angle_coeff @angle:ca-na-cx harmonic 64.141 124.590 # SOURCE4_SOURCE5 51 1.7589 - angle_coeff @angle:ca-na-f harmonic 85.915 116.400 # SOURCE3 1 - angle_coeff @angle:ca-na-hn harmonic 46.979 125.540 # SOURCE4_SOURCE5 1396 1.1217 - angle_coeff @angle:ca-na-i harmonic 58.530 121.620 # SOURCE3 1 - angle_coeff @angle:ca-na-n2 harmonic 85.072 119.070 # SOURCE4_SOURCE5 19 2.0667 - angle_coeff @angle:ca-na-n4 harmonic 82.602 120.190 # SOURCE3 1 - angle_coeff @angle:ca-na-n harmonic 82.849 122.000 # SOURCE3 1 - angle_coeff @angle:ca-na-na harmonic 82.443 123.760 # SOURCE3 1 - angle_coeff @angle:ca-na-nb harmonic 84.426 122.640 # SOURCE4_SOURCE5 30 1.1363 - angle_coeff @angle:ca-na-nc harmonic 85.867 117.850 # SOURCE3 6 3.6536 - angle_coeff @angle:ca-na-nd harmonic 85.918 117.850 # SOURCE3 6 - angle_coeff @angle:ca-na-nh harmonic 82.258 124.410 # SOURCE4_SOURCE5 15 1.3695 - angle_coeff @angle:ca-na-o harmonic 88.288 120.170 # SOURCE4_SOURCE5 161 1.3927 - angle_coeff @angle:ca-na-oh harmonic 83.969 120.050 # SOURCE3_SOURCE5 6 2.2969 - angle_coeff @angle:ca-na-os harmonic 86.259 109.460 # SOURCE3 1 - angle_coeff @angle:ca-na-p2 harmonic 78.367 125.850 # SOURCE3 1 - angle_coeff @angle:ca-na-p3 harmonic 78.367 124.380 # SOURCE3 1 - angle_coeff @angle:ca-na-p4 harmonic 85.239 124.970 # SOURCE3 1 - angle_coeff @angle:ca-na-p5 harmonic 80.389 123.300 # SOURCE3 1 - angle_coeff @angle:ca-na-pc harmonic 80.162 122.130 # SOURCE3 3 2.2393 - angle_coeff @angle:ca-na-pd harmonic 80.162 122.130 # SOURCE3 3 - angle_coeff @angle:ca-na-py harmonic 75.307 140.880 # SOURCE3 2 - angle_coeff @angle:ca-na-s4 harmonic 62.021 117.230 # SOURCE3 1 - angle_coeff @angle:ca-na-s6 harmonic 63.097 120.690 # SOURCE3 1 - angle_coeff @angle:ca-na-s harmonic 60.676 125.640 # SOURCE3 1 - angle_coeff @angle:ca-na-sh harmonic 61.938 125.440 # SOURCE3 1 - angle_coeff @angle:ca-na-ss harmonic 60.549 129.920 # SOURCE4_SOURCE5 17 0.1432 - angle_coeff @angle:cc-na-cc harmonic 70.492 109.900 # SOURCE3 109 1.5547 - angle_coeff @angle:cc-na-cd harmonic 65.316 128.010 # SOURCE3 1 - angle_coeff @angle:cc-na-ce harmonic 64.694 126.610 # SOURCE4_SOURCE5 16 0.5158 - angle_coeff @angle:cc-na-cl harmonic 65.922 124.610 # SOURCE3 3 0.5208 - angle_coeff @angle:cc-na-f harmonic 85.431 118.030 # SOURCE3 4 0.3081 - angle_coeff @angle:cc-na-hn harmonic 47.101 125.500 # CORR_SOURCE5 1758 1.2247 - angle_coeff @angle:cc-na-i harmonic 57.570 125.700 # SOURCE3 6 0.7821 - angle_coeff @angle:cc-na-n2 harmonic 84.478 121.090 # SOURCE3_SOURCE5 21 1.2340 - angle_coeff @angle:cc-na-n4 harmonic 82.458 120.910 # SOURCE3_SOURCE5 16 2.5151 - angle_coeff @angle:cc-na-n harmonic 87.346 110.050 # SOURCE3_SOURCE5 63 1.0193 - angle_coeff @angle:cc-na-na harmonic 84.774 117.360 # SOURCE3_SOURCE5 38 0.6452 - angle_coeff @angle:cc-na-nc harmonic 88.067 112.360 # SOURCE3_SOURCE5 209 2.0210 - angle_coeff @angle:cc-na-nd harmonic 83.137 126.230 # CORR_SOURCE5 157 1.3576 - angle_coeff @angle:cc-na-nh harmonic 82.640 123.590 # SOURCE3_SOURCE5 33 0.7437 - angle_coeff @angle:cc-na-no harmonic 81.621 123.440 # SOURCE3_SOURCE5 15 0.5273 - angle_coeff @angle:cc-na-o harmonic 86.644 125.210 # SOURCE3 10 0.0124 - angle_coeff @angle:cc-na-oh harmonic 83.278 122.380 # SOURCE3 10 0.1570 - angle_coeff @angle:cc-na-os harmonic 83.586 116.860 # CORR 48 - angle_coeff @angle:cc-na-p2 harmonic 78.409 125.860 # SOURCE3 14 2.2993 - angle_coeff @angle:cc-na-p3 harmonic 78.138 125.250 # SOURCE3 8 0.1998 - angle_coeff @angle:cc-na-p4 harmonic 84.394 127.730 # SOURCE3 7 3.6077 - angle_coeff @angle:cc-na-p5 harmonic 79.988 124.700 # SOURCE3 13 1.4225 - angle_coeff @angle:cc-na-s4 harmonic 61.070 121.030 # SOURCE3 10 0.5589 - angle_coeff @angle:cc-na-s6 harmonic 62.402 123.550 # SOURCE3_SOURCE5 18 0.8360 - angle_coeff @angle:cc-na-s harmonic 60.705 125.660 # SOURCE3 8 0.1880 - angle_coeff @angle:cc-na-sh harmonic 62.346 123.960 # SOURCE3 10 0.3424 - angle_coeff @angle:cc-na-ss harmonic 62.745 121.130 # CORR_SOURCE5 13 0.6360 - angle_coeff @angle:cd-na-cd harmonic 70.492 109.900 # SOURCE3 109 1.5547 - angle_coeff @angle:cd-na-cl harmonic 65.922 124.610 # SOURCE3 3 - angle_coeff @angle:cd-na-f harmonic 85.431 118.030 # SOURCE3 4 0.3081 - angle_coeff @angle:cd-na-hn harmonic 47.101 125.500 # CORR_SOURCE5 1758 1.2247 - angle_coeff @angle:cd-na-i harmonic 57.570 125.700 # SOURCE3 6 0.7821 - angle_coeff @angle:cd-na-n2 harmonic 84.478 121.090 # SOURCE3_SOURCE5 21 1.2340 - angle_coeff @angle:cd-na-n4 harmonic 82.458 120.910 # SOURCE3_SOURCE5 16 2.5151 - angle_coeff @angle:cd-na-n harmonic 87.346 110.050 # SOURCE3_SOURCE5 63 1.0193 - angle_coeff @angle:cd-na-na harmonic 84.774 117.360 # SOURCE3_SOURCE5 38 0.6452 - angle_coeff @angle:cd-na-nc harmonic 83.088 126.230 # CORR_SOURCE5 157 1.3576 - angle_coeff @angle:cd-na-nd harmonic 88.120 112.360 # SOURCE3_SOURCE5 209 2.0210 - angle_coeff @angle:cd-na-nh harmonic 82.624 123.640 # SOURCE3_SOURCE5 34 0.8283 - angle_coeff @angle:cd-na-no harmonic 81.621 123.440 # SOURCE3_SOURCE5 15 0.5273 - angle_coeff @angle:cd-na-o harmonic 86.644 125.210 # SOURCE3 10 0.0124 - angle_coeff @angle:cd-na-oh harmonic 83.278 122.380 # SOURCE3 10 0.1570 - angle_coeff @angle:cd-na-os harmonic 83.586 116.860 # CORR 48 - angle_coeff @angle:cd-na-p2 harmonic 78.409 125.860 # SOURCE3 14 2.2993 - angle_coeff @angle:cd-na-p3 harmonic 78.138 125.250 # SOURCE3 8 0.1998 - angle_coeff @angle:cd-na-p4 harmonic 84.394 127.730 # SOURCE3 7 - angle_coeff @angle:cd-na-p5 harmonic 79.988 124.700 # SOURCE3 13 1.4225 - angle_coeff @angle:cd-na-s4 harmonic 61.070 121.030 # SOURCE3 10 0.5589 - angle_coeff @angle:cd-na-s6 harmonic 62.402 123.550 # SOURCE3_SOURCE5 18 0.8360 - angle_coeff @angle:cd-na-s harmonic 60.705 125.660 # SOURCE3 8 0.1880 - angle_coeff @angle:cd-na-sh harmonic 62.346 123.960 # SOURCE3 10 0.3424 - angle_coeff @angle:cd-na-ss harmonic 62.745 121.130 # CORR_SOURCE5 13 0.6360 - angle_coeff @angle:cl-na-cl harmonic 73.099 122.800 # SOURCE3 1 - angle_coeff @angle:cl-na-nc harmonic 84.560 119.360 # SOURCE3 4 1.7128 - angle_coeff @angle:cl-na-nd harmonic 84.574 119.360 # SOURCE3 4 - angle_coeff @angle:cl-na-os harmonic 88.543 106.580 # SOURCE3 1 - angle_coeff @angle:cl-na-p2 harmonic 86.459 121.290 # SOURCE3 1 - angle_coeff @angle:cl-na-pc harmonic 87.107 120.510 # SOURCE3 3 2.1985 - angle_coeff @angle:cl-na-pd harmonic 87.107 120.510 # SOURCE3 3 - angle_coeff @angle:cl-na-ss harmonic 70.427 111.910 # SOURCE3 1 - angle_coeff @angle:f-na-f harmonic 106.388 120.200 # SOURCE3 1 - angle_coeff @angle:f-na-nc harmonic 107.856 118.050 # SOURCE3 4 1.7931 - angle_coeff @angle:f-na-nd harmonic 107.917 118.050 # SOURCE3 4 - angle_coeff @angle:f-na-os harmonic 111.494 103.860 # SOURCE3 1 - angle_coeff @angle:f-na-p2 harmonic 101.527 119.950 # SOURCE3 1 - angle_coeff @angle:f-na-pc harmonic 102.647 119.100 # SOURCE3 3 2.3967 - angle_coeff @angle:f-na-pd harmonic 102.647 119.100 # SOURCE3 3 - angle_coeff @angle:f-na-ss harmonic 83.972 108.010 # SOURCE3 1 - angle_coeff @angle:hn-na-hn harmonic 39.315 116.800 # SOURCE3 1 - angle_coeff @angle:hn-na-n harmonic 61.525 111.440 # SOURCE4_SOURCE5 14 1.2883 - angle_coeff @angle:hn-na-nc harmonic 61.377 119.550 # SOURCE3_SOURCE5 196 1.0024 - angle_coeff @angle:hn-na-nd harmonic 61.443 119.550 # SOURCE3_SOURCE5 196 1.0024 - angle_coeff @angle:hn-na-os harmonic 62.765 102.120 # SOURCE3_SOURCE5 20 2.5614 - angle_coeff @angle:hn-na-p2 harmonic 52.077 122.520 # SOURCE3 1 - angle_coeff @angle:hn-na-pc harmonic 52.878 121.480 # SOURCE3 3 2.9355 - angle_coeff @angle:hn-na-pd harmonic 52.878 121.480 # SOURCE3 3 - angle_coeff @angle:hn-na-ss harmonic 42.530 113.950 # SOURCE3 1 - angle_coeff @angle:i-na-i harmonic 63.587 124.200 # SOURCE3 1 - angle_coeff @angle:i-na-nc harmonic 73.745 120.030 # SOURCE3 4 2.0032 - angle_coeff @angle:i-na-nd harmonic 73.742 120.030 # SOURCE3 4 - angle_coeff @angle:i-na-os harmonic 77.062 109.910 # SOURCE3 1 - angle_coeff @angle:i-na-p2 harmonic 78.740 122.280 # SOURCE3 1 - angle_coeff @angle:i-na-pc harmonic 79.219 121.400 # SOURCE3 3 2.4763 - angle_coeff @angle:i-na-pd harmonic 79.219 121.400 # SOURCE3 3 - angle_coeff @angle:i-na-ss harmonic 62.502 118.400 # SOURCE3 1 - angle_coeff @angle:n2-na-n2 harmonic 108.256 116.710 # SOURCE3 1 - angle_coeff @angle:n2-na-nc harmonic 107.238 119.960 # SOURCE3 4 4.5041 - angle_coeff @angle:n2-na-nd harmonic 107.304 119.960 # SOURCE3 4 - angle_coeff @angle:n2-na-os harmonic 107.573 111.530 # SOURCE3 1 - angle_coeff @angle:n2-na-p2 harmonic 98.756 124.880 # SOURCE3 1 - angle_coeff @angle:n2-na-pc harmonic 100.212 123.180 # SOURCE3 3 4.7947 - angle_coeff @angle:n2-na-pd harmonic 100.212 123.180 # SOURCE3 3 - angle_coeff @angle:n2-na-ss harmonic 77.611 124.640 # SOURCE3 1 - angle_coeff @angle:n3-na-n3 harmonic 101.150 124.000 # SOURCE3 1 - angle_coeff @angle:n4-na-n4 harmonic 105.460 111.700 # SOURCE3 1 - angle_coeff @angle:n4-na-nc harmonic 106.051 116.440 # SOURCE3 4 3.6604 - angle_coeff @angle:n4-na-nd harmonic 106.108 116.440 # SOURCE3 4 - angle_coeff @angle:n4-na-os harmonic 109.494 102.970 # SOURCE3 1 - angle_coeff @angle:n4-na-p2 harmonic 98.207 123.560 # SOURCE3 1 - angle_coeff @angle:n4-na-pc harmonic 99.557 121.980 # SOURCE3 3 4.4884 - angle_coeff @angle:n4-na-pd harmonic 99.557 121.980 # SOURCE3 3 - angle_coeff @angle:na-na-na harmonic 102.688 123.600 # SOURCE3 1 - angle_coeff @angle:na-na-nc harmonic 106.027 119.640 # SOURCE3 4 1.6920 - angle_coeff @angle:na-na-nd harmonic 106.088 119.640 # SOURCE3 4 - angle_coeff @angle:na-na-os harmonic 107.416 109.470 # SOURCE3 1 - angle_coeff @angle:na-na-p2 harmonic 99.520 121.720 # SOURCE3 1 - angle_coeff @angle:na-na-pc harmonic 100.604 120.910 # SOURCE3 3 2.3033 - angle_coeff @angle:na-na-pd harmonic 100.604 120.910 # SOURCE3 3 - angle_coeff @angle:na-na-ss harmonic 79.845 116.500 # SOURCE3 1 - angle_coeff @angle:nc-na-nc harmonic 109.391 116.300 # SOURCE3_SOURCE5 57 1.3191 - angle_coeff @angle:nc-na-nd harmonic 106.540 122.760 # SOURCE4_SOURCE5 12 0.1496 - angle_coeff @angle:nc-na-nh harmonic 105.667 120.550 # SOURCE3 8 1.1436 - angle_coeff @angle:nc-na-no harmonic 104.829 119.210 # SOURCE3_SOURCE5 9 1.2751 - angle_coeff @angle:nc-na-o harmonic 110.789 122.790 # SOURCE3 6 1.3154 - angle_coeff @angle:nc-na-oh harmonic 106.562 119.220 # SOURCE3 4 1.7201 - angle_coeff @angle:nc-na-os harmonic 104.244 119.650 # SOURCE3 4 1.5019 - angle_coeff @angle:nc-na-p2 harmonic 100.917 119.990 # SOURCE3 4 3.6009 - angle_coeff @angle:nc-na-p3 harmonic 100.275 120.070 # SOURCE3 4 3.7188 - angle_coeff @angle:nc-na-p4 harmonic 109.789 119.770 # SOURCE3 3 0.3747 - angle_coeff @angle:nc-na-p5 harmonic 102.963 118.950 # SOURCE3 4 3.1194 - angle_coeff @angle:nc-na-pc harmonic 102.284 118.660 # SOURCE3 27 1.5082 - angle_coeff @angle:nc-na-s4 harmonic 77.292 119.200 # SOURCE3 4 2.3841 - angle_coeff @angle:nc-na-s6 harmonic 79.850 119.240 # SOURCE3 4 2.2262 - angle_coeff @angle:nc-na-s harmonic 77.325 122.260 # SOURCE3 4 0.9173 - angle_coeff @angle:nc-na-sh harmonic 79.494 120.500 # SOURCE3 4 1.5016 - angle_coeff @angle:nc-na-ss harmonic 79.073 120.500 # SOURCE3 4 1.5615 - angle_coeff @angle:nd-na-nd harmonic 109.528 116.300 # SOURCE3_SOURCE5 57 1.3191 - angle_coeff @angle:nd-na-nh harmonic 105.728 120.550 # SOURCE3 8 - angle_coeff @angle:nd-na-no harmonic 104.885 119.210 # SOURCE3_SOURCE5 5 1.0113 - angle_coeff @angle:nd-na-o harmonic 110.874 122.790 # SOURCE3 6 - angle_coeff @angle:nd-na-oh harmonic 106.624 119.220 # SOURCE3 4 - angle_coeff @angle:nd-na-os harmonic 104.299 119.650 # SOURCE3 4 - angle_coeff @angle:nd-na-p2 harmonic 100.941 119.990 # SOURCE3 4 - angle_coeff @angle:nd-na-p3 harmonic 100.297 120.070 # SOURCE3 4 - angle_coeff @angle:nd-na-p4 harmonic 109.833 119.770 # SOURCE3 3 - angle_coeff @angle:nd-na-p5 harmonic 102.991 118.950 # SOURCE3 4 - angle_coeff @angle:nd-na-pd harmonic 102.309 118.660 # SOURCE3 27 - angle_coeff @angle:nd-na-s4 harmonic 77.307 119.200 # SOURCE3 4 - angle_coeff @angle:nd-na-s6 harmonic 79.870 119.240 # SOURCE3 4 - angle_coeff @angle:nd-na-s harmonic 77.342 122.260 # SOURCE3 4 - angle_coeff @angle:nd-na-sh harmonic 79.514 120.500 # SOURCE3 4 - angle_coeff @angle:nd-na-ss harmonic 79.092 120.500 # SOURCE3 4 - angle_coeff @angle:nh-na-nh harmonic 102.761 123.600 # SOURCE3 1 - angle_coeff @angle:nh-na-os harmonic 106.530 111.370 # SOURCE3 1 - angle_coeff @angle:nh-na-p2 harmonic 99.889 120.860 # SOURCE3 1 - angle_coeff @angle:nh-na-pc harmonic 100.842 120.380 # SOURCE3 6 1.3513 - angle_coeff @angle:nh-na-pd harmonic 100.842 120.380 # SOURCE3 6 - angle_coeff @angle:nh-na-ss harmonic 81.320 112.350 # SOURCE3 2 5.2951 - angle_coeff @angle:n-na-n harmonic 102.160 123.800 # SOURCE3 1 - angle_coeff @angle:n-na-nc harmonic 105.685 119.850 # SOURCE3 4 1.6156 - angle_coeff @angle:n-na-nd harmonic 105.745 119.850 # SOURCE3 4 - angle_coeff @angle:no-na-no harmonic 100.609 122.800 # SOURCE3 1 - angle_coeff @angle:no-na-os harmonic 107.653 106.550 # SOURCE3 1 - angle_coeff @angle:no-na-pc harmonic 100.336 120.110 # SOURCE3 3 2.0821 - angle_coeff @angle:no-na-pd harmonic 100.336 120.110 # SOURCE3 3 - angle_coeff @angle:n-na-os harmonic 109.608 104.710 # SOURCE3 1 - angle_coeff @angle:no-na-ss harmonic 79.903 114.950 # SOURCE3 1 - angle_coeff @angle:n-na-p2 harmonic 99.572 121.350 # SOURCE3 1 - angle_coeff @angle:n-na-pc harmonic 100.611 120.640 # SOURCE3 3 2.0168 - angle_coeff @angle:n-na-pd harmonic 100.611 120.640 # SOURCE3 3 - angle_coeff @angle:n-na-ss harmonic 79.899 116.100 # SOURCE3 1 - angle_coeff @angle:oh-na-oh harmonic 103.905 122.200 # SOURCE3 1 - angle_coeff @angle:oh-na-p2 harmonic 100.050 120.760 # SOURCE3 1 - angle_coeff @angle:oh-na-pc harmonic 101.133 119.990 # SOURCE3 3 2.1734 - angle_coeff @angle:oh-na-pd harmonic 101.133 119.990 # SOURCE3 3 - angle_coeff @angle:oh-na-ss harmonic 81.173 113.040 # SOURCE3 1 - angle_coeff @angle:o-na-o harmonic 114.875 126.200 # SOURCE3 1 - angle_coeff @angle:o-na-os harmonic 108.116 118.780 # SOURCE3_SOURCE5 6 0.4047 - angle_coeff @angle:o-na-p2 harmonic 100.973 122.800 # SOURCE3 1 - angle_coeff @angle:o-na-pc harmonic 102.067 122.340 # SOURCE3 3 1.2908 - angle_coeff @angle:o-na-pd harmonic 102.067 122.340 # SOURCE3 3 - angle_coeff @angle:os-na-os harmonic 108.379 104.450 # SOURCE3 2 0.0983 - angle_coeff @angle:os-na-p2 harmonic 100.391 117.860 # SOURCE3 1 - angle_coeff @angle:os-na-p3 harmonic 105.930 104.700 # SOURCE3 1 - angle_coeff @angle:os-na-p5 harmonic 104.736 111.410 # SOURCE3 1 - angle_coeff @angle:os-na-pc harmonic 100.242 119.910 # SOURCE3 3 1.9002 - angle_coeff @angle:os-na-pd harmonic 100.242 119.910 # SOURCE3 3 - angle_coeff @angle:os-na-s4 harmonic 81.006 105.880 # SOURCE3 2 - angle_coeff @angle:os-na-s6 harmonic 81.137 112.000 # SOURCE3 2 - angle_coeff @angle:os-na-ss harmonic 81.670 109.640 # SOURCE3 3 4.1395 - angle_coeff @angle:p2-na-p2 harmonic 102.084 120.910 # SOURCE3 1 - angle_coeff @angle:p2-na-p3 harmonic 100.105 124.800 # SOURCE3 1 - angle_coeff @angle:p2-na-p5 harmonic 101.778 123.990 # SOURCE3 1 - angle_coeff @angle:p2-na-pc harmonic 102.658 120.720 # SOURCE3 3 0.2407 - angle_coeff @angle:p2-na-pd harmonic 102.658 120.720 # SOURCE3 3 - angle_coeff @angle:p2-na-s4 harmonic 78.032 122.470 # SOURCE3 1 - angle_coeff @angle:p2-na-s6 harmonic 79.617 122.500 # SOURCE3 1 - angle_coeff @angle:p2-na-s harmonic 78.874 121.850 # SOURCE3 1 - angle_coeff @angle:p2-na-sh harmonic 79.900 121.750 # SOURCE3 1 - angle_coeff @angle:p2-na-ss harmonic 79.600 121.880 # SOURCE3 1 - angle_coeff @angle:p3-na-p3 harmonic 99.027 126.600 # SOURCE3 1 - angle_coeff @angle:p3-na-pc harmonic 101.182 123.320 # SOURCE3 3 4.1781 - angle_coeff @angle:p3-na-pd harmonic 101.182 123.320 # SOURCE3 3 - angle_coeff @angle:p5-na-p5 harmonic 102.554 124.600 # SOURCE3 1 - angle_coeff @angle:p5-na-pc harmonic 102.835 122.690 # SOURCE3 3 3.6738 - angle_coeff @angle:p5-na-pd harmonic 102.835 122.690 # SOURCE3 3 - angle_coeff @angle:p5-na-ss harmonic 81.516 118.520 # SOURCE3 1 - angle_coeff @angle:pc-na-pc harmonic 103.141 120.780 # SOURCE3 27 1.6457 - angle_coeff @angle:pc-na-s4 harmonic 78.694 121.510 # SOURCE3 3 2.7242 - angle_coeff @angle:pc-na-s6 harmonic 80.329 121.550 # SOURCE3 3 2.7065 - angle_coeff @angle:pc-na-s harmonic 79.371 121.470 # SOURCE3 3 1.0668 - angle_coeff @angle:pc-na-sh harmonic 80.524 121.080 # SOURCE3 3 1.8942 - angle_coeff @angle:pc-na-ss harmonic 80.219 121.200 # SOURCE3 3 1.9295 - angle_coeff @angle:pd-na-pd harmonic 103.141 120.780 # SOURCE3 27 - angle_coeff @angle:pd-na-s4 harmonic 78.694 121.510 # SOURCE3 3 - angle_coeff @angle:pd-na-s6 harmonic 80.329 121.550 # SOURCE3 3 - angle_coeff @angle:pd-na-s harmonic 79.371 121.470 # SOURCE3 3 - angle_coeff @angle:pd-na-sh harmonic 80.524 121.080 # SOURCE3 3 - angle_coeff @angle:pd-na-ss harmonic 80.219 121.200 # SOURCE3 3 - angle_coeff @angle:py-na-py harmonic 129.638 78.250 # SOURCE3 1 - angle_coeff @angle:s4-na-s4 harmonic 59.656 124.200 # SOURCE3 1 - angle_coeff @angle:s4-na-s6 harmonic 63.782 112.860 # SOURCE3 1 - angle_coeff @angle:s4-na-ss harmonic 63.885 111.920 # SOURCE3 1 - angle_coeff @angle:s6-na-s6 harmonic 62.342 123.200 # SOURCE3 1 - angle_coeff @angle:s6-na-ss harmonic 63.225 119.100 # SOURCE3 1 - angle_coeff @angle:sh-na-sh harmonic 62.052 124.600 # SOURCE3 1 - angle_coeff @angle:sh-na-ss harmonic 63.339 118.790 # SOURCE3 1 - angle_coeff @angle:s-na-s harmonic 60.168 126.000 # SOURCE3 1 - angle_coeff @angle:s-na-ss harmonic 64.260 112.490 # SOURCE3 1 - angle_coeff @angle:ss-na-ss harmonic 64.658 113.240 # SOURCE3 2 6.6084 - angle_coeff @angle:sy-na-sy harmonic 62.187 123.200 # SOURCE3 1 - angle_coeff @angle:ca-nb-ca harmonic 70.356 117.220 # SOURCE3_SOURCE5 3343 1.0306 - angle_coeff @angle:ca-nb-cp harmonic 70.116 118.050 # SOURCE4_SOURCE5 160 0.7542 - angle_coeff @angle:ca-nb-cq harmonic 70.116 118.050 # SOURCE4_SOURCE5 102 0.7384 - angle_coeff @angle:ca-nb-nb harmonic 87.237 120.050 # SOURCE3_SOURCE5 159 0.6095 - angle_coeff @angle:cp-nb-nb harmonic 86.918 120.960 # SOURCE4_SOURCE5 32 0.5601 - angle_coeff @angle:nb-nb-nb harmonic 109.020 121.040 # SOURCE3 1 - angle_coeff @angle:br-n-br harmonic 67.176 116.200 # SOURCE3 1 - angle_coeff @angle:br-n-c harmonic 62.729 121.250 # SOURCE3_SOURCE5 10 1.6266 - angle_coeff @angle:br-n-ca harmonic 63.323 118.190 # SOURCE3 1 - angle_coeff @angle:br-n-cc harmonic 63.525 118.190 # SOURCE3 1 - angle_coeff @angle:br-n-cd harmonic 63.525 118.190 # SOURCE3 1 - angle_coeff @angle:c1-n-c1 harmonic 75.677 102.690 # SOURCE3 1 - angle_coeff @angle:c1-n-ca harmonic 68.108 118.880 # SOURCE3 1 - angle_coeff @angle:c1-n-cc harmonic 68.972 118.880 # SOURCE3 1 - angle_coeff @angle:c1-n-cd harmonic 68.972 118.880 # SOURCE3 1 - angle_coeff @angle:c2-n-c2 harmonic 67.455 116.750 # SOURCE3 1 - angle_coeff @angle:c2-n-c3 harmonic 64.992 120.100 # SOURCE4_SOURCE5 62 2.3796 - angle_coeff @angle:c2-n-ca harmonic 67.208 116.540 # SOURCE3 1 - angle_coeff @angle:c2-n-cc harmonic 67.963 116.540 # SOURCE3 1 - angle_coeff @angle:c2-n-cd harmonic 67.963 116.540 # SOURCE3 1 - angle_coeff @angle:c2-n-hn harmonic 47.988 117.900 # SOURCE4_SOURCE5 115 1.4688 - angle_coeff @angle:c3-n-c3 harmonic 64.880 115.640 # SOURCE4_SOURCE5 1017 2.0256 - angle_coeff @angle:c3-n-ca harmonic 64.801 119.830 # SOURCE4_SOURCE5 448 1.9961 - angle_coeff @angle:c3-n-cc harmonic 65.172 120.850 # CORR_SOURCE5 523 1.4176 - angle_coeff @angle:c3-n-cd harmonic 65.172 120.850 # CORR_SOURCE5 523 1.4176 - angle_coeff @angle:c3-n-cy harmonic 64.307 117.080 # SOURCE4_SOURCE5 120 1.3701 - angle_coeff @angle:c3-n-hn harmonic 46.147 117.680 # SOURCE3_SOURCE5 1934 1.5065 - angle_coeff @angle:c3-n-n2 harmonic 81.830 121.710 # SOURCE4_SOURCE5 131 1.2251 - angle_coeff @angle:c3-n-n harmonic 82.901 115.390 # SOURCE4_SOURCE5 28 1.0963 - angle_coeff @angle:c3-n-nc harmonic 84.094 115.280 # CORR_SOURCE5 61 0.8561 - angle_coeff @angle:c3-n-nd harmonic 84.094 115.280 # CORR_SOURCE5 61 0.8561 - angle_coeff @angle:c3-n-oh harmonic 83.734 112.970 # SOURCE4_SOURCE5 82 0.8203 - angle_coeff @angle:c3-n-os harmonic 83.821 112.540 # SOURCE4_SOURCE5 42 1.7642 - angle_coeff @angle:c3-n-sy harmonic 62.308 120.880 # SOURCE4_SOURCE5 13 1.1569 - angle_coeff @angle:ca-n-ca harmonic 66.671 117.370 # SOURCE4_SOURCE5 99 1.5139 - angle_coeff @angle:ca-n-cc harmonic 68.390 114.010 # CORR_SOURCE5 53 1.0051 - angle_coeff @angle:ca-n-cd harmonic 68.390 114.010 # CORR_SOURCE5 53 1.0051 - angle_coeff @angle:ca-n-cl harmonic 71.199 117.720 # SOURCE3 1 - angle_coeff @angle:ca-n-f harmonic 86.043 114.920 # SOURCE3 1 - angle_coeff @angle:ca-n-hn harmonic 47.989 116.000 # SOURCE4_SOURCE5 1451 1.8612 - angle_coeff @angle:ca-n-i harmonic 59.954 119.300 # SOURCE3 1 - angle_coeff @angle:ca-n-n2 harmonic 83.352 122.020 # SOURCE4_SOURCE5 12 0.9977 - angle_coeff @angle:ca-n-n4 harmonic 80.984 122.980 # SOURCE3 1 - angle_coeff @angle:ca-n-n harmonic 83.301 118.550 # SOURCE4_SOURCE5 46 0.3283 - angle_coeff @angle:ca-n-na harmonic 82.957 119.300 # SOURCE4_SOURCE5 47 0.3131 - angle_coeff @angle:ca-n-nc harmonic 85.318 116.500 # CORR_SOURCE5 14 1.6910 - angle_coeff @angle:ca-n-nd harmonic 85.318 116.500 # CORR_SOURCE5 14 1.6910 - angle_coeff @angle:ca-n-nh harmonic 84.129 116.450 # SOURCE3 1 - angle_coeff @angle:ca-n-p2 harmonic 83.158 112.320 # SOURCE3 1 - angle_coeff @angle:ca-n-p3 harmonic 77.529 125.110 # SOURCE3 1 - angle_coeff @angle:ca-n-s4 harmonic 62.152 118.400 # SOURCE3 1 - angle_coeff @angle:ca-n-s6 harmonic 63.800 117.320 # SOURCE3 1 - angle_coeff @angle:ca-n-ss harmonic 63.794 116.600 # SOURCE3 1 - angle_coeff @angle:c-n-c1 harmonic 69.561 117.040 # SOURCE3 1 - angle_coeff @angle:c-n-c2 harmonic 66.426 122.150 # SOURCE3 9 5.1016 - angle_coeff @angle:c-n-c3 harmonic 65.252 120.690 # SOURCE3_SOURCE5 4556 2.1510 - angle_coeff @angle:c3-nc-cd harmonic 69.940 109.510 # SOURCE3 9 5.4142 - angle_coeff @angle:c-n-c harmonic 65.616 127.080 # SOURCE4_SOURCE5 1415 2.1363 - angle_coeff @angle:c-n-ca harmonic 65.694 123.710 # SOURCE3 10 3.8159 - angle_coeff @angle:ca-nc-ca harmonic 71.962 109.950 # SOURCE3 1 - angle_coeff @angle:ca-nc-cd harmonic 74.608 104.880 # CORR_SOURCE5 766 1.8814 - angle_coeff @angle:ca-nc-n harmonic 92.070 104.690 # CORR 2 - angle_coeff @angle:ca-nc-na harmonic 93.072 102.760 # CORR_SOURCE5 25 0.7558 - angle_coeff @angle:ca-nc-os harmonic 90.719 104.480 # CORR_SOURCE5 16 0.1832 - angle_coeff @angle:ca-nc-ss harmonic 70.369 107.070 # SOURCE3_SOURCE5 17 0.3771 - angle_coeff @angle:c-n-cc harmonic 66.579 123.270 # SOURCE3_SOURCE5 805 2.2636 - angle_coeff @angle:c-nc-ca harmonic 67.794 120.660 # CORR 2 - angle_coeff @angle:cc-n-cc harmonic 70.783 108.920 # SOURCE3 11 0.3167 - angle_coeff @angle:cc-nc-cc harmonic 73.120 103.760 # CORR_SOURCE5 6 0.0439 - angle_coeff @angle:cc-nc-cd harmonic 73.871 105.490 # CORR_SOURCE5 1810 1.9032 - angle_coeff @angle:c-nc-cd harmonic 68.639 120.490 # CORR_SOURCE5 205 1.1318 - angle_coeff @angle:cc-n-cl harmonic 71.592 117.720 # SOURCE3 1 - angle_coeff @angle:cc-nc-na harmonic 92.369 102.970 # SOURCE3 1 - angle_coeff @angle:cc-nc-nd harmonic 91.732 108.620 # SOURCE3_SOURCE5 82 1.5614 - angle_coeff @angle:c-n-cd harmonic 66.579 123.270 # SOURCE3_SOURCE5 805 2.2636 - angle_coeff @angle:cd-nc-cd harmonic 71.496 117.300 # CORR_SOURCE5 18 0.3907 - angle_coeff @angle:cd-nc-n harmonic 88.099 117.190 # CORR 64 - angle_coeff @angle:cd-nc-na harmonic 93.753 103.820 # SOURCE3_SOURCE5 919 1.7445 - angle_coeff @angle:cd-nc-nc harmonic 91.676 107.820 # CORR_SOURCE5 457 1.5268 - angle_coeff @angle:cd-nc-os harmonic 91.671 104.670 # CORR_SOURCE5 184 0.8204 - angle_coeff @angle:cd-nc-ss harmonic 70.508 108.070 # CORR_SOURCE5 95 1.3804 - angle_coeff @angle:c-n-ce harmonic 63.457 131.380 # SOURCE4_SOURCE5 371 1.5975 - angle_coeff @angle:cc-n-f harmonic 87.015 114.920 # SOURCE3 1 - angle_coeff @angle:cc-n-hn harmonic 48.285 119.260 # CORR_SOURCE5 459 1.7223 - angle_coeff @angle:cc-n-i harmonic 59.973 119.300 # SOURCE3 1 - angle_coeff @angle:c-n-cl harmonic 72.034 116.350 # SOURCE4 11 0.6829 - angle_coeff @angle:cc-n-n2 harmonic 88.496 110.870 # SOURCE3 1 - angle_coeff @angle:cc-n-n harmonic 83.245 121.370 # SOURCE3 1 - angle_coeff @angle:cc-n-na harmonic 84.492 117.570 # SOURCE3 1 - angle_coeff @angle:cc-n-nc harmonic 88.107 111.890 # CORR_SOURCE5 20 0.7095 - angle_coeff @angle:cc-n-nh harmonic 84.683 117.520 # SOURCE3 1 - angle_coeff @angle:cc-n-no harmonic 83.522 115.920 # SOURCE3 1 - angle_coeff @angle:cc-n-o harmonic 88.192 120.540 # SOURCE3 1 - angle_coeff @angle:cc-n-oh harmonic 83.905 119.300 # SOURCE3_SOURCE5 7 0.3237 - angle_coeff @angle:cc-n-os harmonic 85.167 115.560 # SOURCE3 1 - angle_coeff @angle:cc-n-p2 harmonic 83.596 112.320 # SOURCE3 1 - angle_coeff @angle:cc-n-p3 harmonic 77.892 125.110 # SOURCE3 1 - angle_coeff @angle:cc-n-p5 harmonic 81.119 121.000 # SOURCE3 1 - angle_coeff @angle:cc-n-s4 harmonic 62.446 118.400 # SOURCE3 1 - angle_coeff @angle:cc-n-s6 harmonic 64.150 117.320 # SOURCE3 1 - angle_coeff @angle:cc-n-s harmonic 62.506 118.290 # SOURCE3 1 - angle_coeff @angle:cc-n-sh harmonic 63.393 119.130 # SOURCE3 1 - angle_coeff @angle:cc-n-ss harmonic 64.137 116.600 # SOURCE3 2 - angle_coeff @angle:c-n-cx harmonic 65.394 122.070 # SOURCE4 11 1.9478 - angle_coeff @angle:c-n-cy harmonic 73.625 94.220 # SOURCE4_SOURCE5 674 1.8186 - angle_coeff @angle:cd-n-cd harmonic 70.783 108.920 # SOURCE3 11 - angle_coeff @angle:cd-n-cl harmonic 71.592 117.720 # SOURCE3 1 - angle_coeff @angle:cd-n-f harmonic 87.015 114.920 # SOURCE3 1 - angle_coeff @angle:cd-n-hn harmonic 48.285 119.260 # CORR_SOURCE5 459 1.7223 - angle_coeff @angle:cd-n-i harmonic 59.973 119.300 # SOURCE3 1 - angle_coeff @angle:cd-n-n2 harmonic 88.496 110.870 # SOURCE3 1 - angle_coeff @angle:cd-n-n harmonic 83.245 121.370 # SOURCE3 1 - angle_coeff @angle:cd-n-na harmonic 84.492 117.570 # SOURCE3 1 - angle_coeff @angle:cd-n-nd harmonic 88.107 111.890 # CORR_SOURCE5 20 0.7095 - angle_coeff @angle:cd-n-nh harmonic 84.683 117.520 # SOURCE3 1 - angle_coeff @angle:cd-n-no harmonic 83.522 115.920 # SOURCE3 1 - angle_coeff @angle:cd-n-o harmonic 88.192 120.540 # SOURCE3 1 - angle_coeff @angle:cd-n-oh harmonic 83.905 119.300 # SOURCE3_SOURCE5 7 0.3237 - angle_coeff @angle:cd-n-os harmonic 85.167 115.560 # SOURCE3 1 - angle_coeff @angle:cd-n-p2 harmonic 83.596 112.320 # SOURCE3 1 - angle_coeff @angle:cd-n-p3 harmonic 77.892 125.110 # SOURCE3 1 - angle_coeff @angle:cd-n-p5 harmonic 81.119 121.000 # SOURCE3 1 - angle_coeff @angle:cd-n-s4 harmonic 62.446 118.400 # SOURCE3 1 - angle_coeff @angle:cd-n-s6 harmonic 64.150 117.320 # SOURCE3 1 - angle_coeff @angle:cd-n-s harmonic 62.506 118.290 # SOURCE3 1 - angle_coeff @angle:cd-n-sh harmonic 63.393 119.130 # SOURCE3 1 - angle_coeff @angle:cd-n-ss harmonic 64.137 116.600 # SOURCE3 2 1.8318 - angle_coeff @angle:ce-n-cy harmonic 66.660 111.710 # CORR_SOURCE5 226 2.0477 - angle_coeff @angle:c-n-f harmonic 89.555 108.630 # SOURCE3 3 4.6785 - angle_coeff @angle:cf-n-cy harmonic 66.660 111.710 # CORR_SOURCE5 226 2.0477 - angle_coeff @angle:c-n-hn harmonic 48.691 117.550 # SOURCE3_SOURCE5 5866 1.6058 - angle_coeff @angle:c-n-i harmonic 59.703 120.380 # SOURCE3 5 2.1600 - angle_coeff @angle:cl-n-cl harmonic 81.959 111.690 # SOURCE3 1 - angle_coeff @angle:c-n-n2 harmonic 85.152 119.910 # SOURCE3_SOURCE5 237 1.7782 - angle_coeff @angle:c-n-n3 harmonic 83.740 120.100 # SOURCE3_SOURCE5 90 1.4705 - angle_coeff @angle:c-n-n4 harmonic 85.688 112.320 # SOURCE3 5 1.2622 - angle_coeff @angle:c-n-n harmonic 84.328 118.420 # SOURCE3 10 2.8922 - angle_coeff @angle:c-n-na harmonic 86.815 111.500 # SOURCE3_SOURCE5 60 1.0005 - angle_coeff @angle:na-nc-nd harmonic 116.802 106.240 # SOURCE3_SOURCE5 145 0.6824 - angle_coeff @angle:c-n-nc harmonic 83.462 124.860 # CORR_SOURCE5 117 2.2930 - angle_coeff @angle:nc-nc-nd harmonic 113.624 111.460 # CORR_SOURCE5 97 0.5962 - angle_coeff @angle:c-n-nd harmonic 83.462 124.860 # CORR_SOURCE5 117 2.2930 - angle_coeff @angle:nd-nc-os harmonic 114.084 107.220 # SOURCE3 3 0.4707 - angle_coeff @angle:c-n-nh harmonic 84.310 118.710 # SOURCE4_SOURCE5 52 1.7764 - angle_coeff @angle:c-n-no harmonic 82.773 118.160 # SOURCE3 4 5.4870 - angle_coeff @angle:c-n-o harmonic 89.074 118.360 # SOURCE3_SOURCE5 14 3.9188 - angle_coeff @angle:c-n-oh harmonic 85.324 115.510 # SOURCE3_SOURCE5 128 0.8808 - angle_coeff @angle:c-n-os harmonic 86.126 113.140 # SOURCE3 7 3.0839 - angle_coeff @angle:c-n-p2 harmonic 79.405 124.560 # SOURCE3 8 3.6907 - angle_coeff @angle:c-n-p3 harmonic 78.725 122.540 # SOURCE3 9 4.4802 - angle_coeff @angle:c-n-p4 harmonic 79.728 123.440 # SOURCE3 1 - angle_coeff @angle:c-n-p5 harmonic 78.739 128.500 # SOURCE4 6 0.5353 - angle_coeff @angle:c-n-pc harmonic 79.905 122.230 # SOURCE3 3 2.8787 - angle_coeff @angle:c-n-pd harmonic 79.905 122.230 # SOURCE3 3 - angle_coeff @angle:c-n-s4 harmonic 61.938 120.410 # SOURCE3 4 3.1760 - angle_coeff @angle:c-n-s6 harmonic 62.226 124.760 # SOURCE4_SOURCE5 44 1.7490 - angle_coeff @angle:c-n-s harmonic 60.447 126.550 # SOURCE3 3 4.3365 - angle_coeff @angle:c-n-sh harmonic 63.302 119.540 # SOURCE3 4 1.7681 - angle_coeff @angle:c-n-ss harmonic 62.795 121.710 # SOURCE3_SOURCE5 23 1.8428 - angle_coeff @angle:c-n-sy harmonic 62.308 124.690 # SOURCE4_SOURCE5 124 1.1647 - angle_coeff @angle:cx-n-hn harmonic 46.588 118.500 # SOURCE4_SOURCE5 12 0.6959 - angle_coeff @angle:cx-n-os harmonic 121.869 54.040 # SOURCE3 1 - angle_coeff @angle:cy-n-hn harmonic 45.639 119.110 # SOURCE4_SOURCE5 156 1.4586 - angle_coeff @angle:c3-nd-cc harmonic 69.940 109.510 # SOURCE3 9 - angle_coeff @angle:ca-nd-ca harmonic 71.962 109.950 # SOURCE3 1 - angle_coeff @angle:ca-nd-cc harmonic 74.608 104.880 # CORR_SOURCE5 766 1.8814 - angle_coeff @angle:ca-nd-n harmonic 92.070 104.690 # CORR 2 - angle_coeff @angle:ca-nd-na harmonic 93.131 102.760 # CORR_SOURCE5 25 0.7558 - angle_coeff @angle:ca-nd-nc harmonic 92.520 108.340 # SOURCE4_SOURCE5 23 0.2293 - angle_coeff @angle:ca-nd-os harmonic 90.719 104.480 # CORR_SOURCE5 16 0.1832 - angle_coeff @angle:ca-nd-ss harmonic 70.369 107.070 # SOURCE3_SOURCE5 17 0.3771 - angle_coeff @angle:c-nd-ca harmonic 67.794 120.660 # CORR 2 - angle_coeff @angle:c-nd-cc harmonic 68.639 120.490 # CORR_SOURCE5 205 1.1318 - angle_coeff @angle:cc-nd-cc harmonic 71.496 117.300 # CORR_SOURCE5 18 0.3907 - angle_coeff @angle:cc-nd-cd harmonic 73.871 105.490 # CORR_SOURCE5 1810 1.9032 - angle_coeff @angle:cc-nd-n harmonic 88.099 117.190 # CORR 64 - angle_coeff @angle:cc-nd-na harmonic 93.815 103.820 # SOURCE3_SOURCE5 919 1.7445 - angle_coeff @angle:cc-nd-nd harmonic 91.676 107.820 # CORR_SOURCE5 457 1.5268 - angle_coeff @angle:cc-nd-os harmonic 91.671 104.670 # CORR_SOURCE5 184 0.8204 - angle_coeff @angle:cc-nd-ss harmonic 70.508 108.070 # CORR_SOURCE5 95 1.3804 - angle_coeff @angle:cd-nd-cd harmonic 73.120 103.760 # CORR_SOURCE5 6 0.0439 - angle_coeff @angle:cd-nd-na harmonic 92.426 102.970 # SOURCE3 1 - angle_coeff @angle:cd-nd-nc harmonic 91.732 108.620 # SOURCE3_SOURCE5 82 1.5614 - angle_coeff @angle:na-nd-nc harmonic 116.883 106.240 # SOURCE3_SOURCE5 145 0.6824 - angle_coeff @angle:nc-nd-nd harmonic 113.624 111.460 # CORR_SOURCE5 97 0.5962 - angle_coeff @angle:nc-nd-os harmonic 114.084 107.220 # SOURCE3 3 - angle_coeff @angle:c1-ne-ca harmonic 62.618 151.950 # CORR_SOURCE5 15 1.4352 - angle_coeff @angle:c1-ne-cg harmonic 67.861 140.000 # SOURCE2 1 - angle_coeff @angle:c2-ne-ca harmonic 68.492 120.830 # CORR_SOURCE5 103 1.9474 - angle_coeff @angle:c2-ne-ce harmonic 70.313 116.010 # SOURCE3_SOURCE5 34 2.0813 - angle_coeff @angle:c2-ne-cg harmonic 70.178 123.230 # SOURCE4_SOURCE5 39 1.0918 - angle_coeff @angle:c2-ne-n2 harmonic 93.623 113.310 # SOURCE3 1 - angle_coeff @angle:c2-ne-ne harmonic 88.990 110.860 # SOURCE3 7 4.5874 - angle_coeff @angle:c2-ne-p2 harmonic 84.105 134.030 # SOURCE3 1 - angle_coeff @angle:c2-ne-pe harmonic 82.533 120.520 # SOURCE3 8 8.1381 - angle_coeff @angle:c2-ne-px harmonic 83.910 117.750 # SOURCE3 5 0.8581 - angle_coeff @angle:c2-ne-py harmonic 88.230 117.040 # SOURCE3 3 1.4398 - angle_coeff @angle:c2-ne-sx harmonic 62.652 111.980 # SOURCE3 3 0.4090 - angle_coeff @angle:c2-ne-sy harmonic 65.555 120.600 # CORR_SOURCE5 19 1.1215 - angle_coeff @angle:ca-ne-cf harmonic 68.142 121.710 # CORR_SOURCE5 29 1.8572 - angle_coeff @angle:ca-ne-n2 harmonic 88.697 114.350 # CORR_SOURCE5 15 1.3133 - angle_coeff @angle:ca-ne-nf harmonic 88.592 115.170 # CORR_SOURCE5 98 0.8636 - angle_coeff @angle:ca-ne-o harmonic 89.200 115.690 # SOURCE3_SOURCE5 18 1.7090 - angle_coeff @angle:ca-ne-p2 harmonic 87.186 118.090 # SOURCE3 1 - angle_coeff @angle:ca-ne-s harmonic 68.068 120.110 # SOURCE3 1 - angle_coeff @angle:c-ne-c2 harmonic 69.660 118.530 # CORR 6 - angle_coeff @angle:ce-ne-n2 harmonic 90.497 111.190 # SOURCE3 1 - angle_coeff @angle:ce-ne-o harmonic 91.180 112.160 # SOURCE3 1 - angle_coeff @angle:ce-ne-p2 harmonic 87.896 117.020 # SOURCE3 1 - angle_coeff @angle:ce-ne-s harmonic 69.440 116.280 # SOURCE3 1 - angle_coeff @angle:cg-ne-n1 harmonic 90.226 120.200 # SOURCE2 1 - angle_coeff @angle:cg-ne-n2 harmonic 92.273 113.390 # SOURCE3 1 - angle_coeff @angle:cg-ne-o harmonic 93.028 114.700 # SOURCE2 1 - angle_coeff @angle:cg-ne-p2 harmonic 88.388 119.570 # SOURCE3 1 - angle_coeff @angle:cg-ne-s harmonic 70.232 117.700 # SOURCE3 1 - angle_coeff @angle:c-ne-sy harmonic 65.604 116.430 # SOURCE4_SOURCE5 16 1.7300 - angle_coeff @angle:n2-ne-n2 harmonic 121.491 107.220 # SOURCE3 1 - angle_coeff @angle:n2-ne-ne harmonic 112.157 110.720 # SOURCE3 9 6.1488 - angle_coeff @angle:n2-ne-o harmonic 119.624 114.100 # SOURCE3 1 - angle_coeff @angle:n2-ne-p2 harmonic 116.902 109.660 # SOURCE3 1 - angle_coeff @angle:n2-ne-pe harmonic 107.386 112.150 # SOURCE3 7 6.5273 - angle_coeff @angle:n2-ne-px harmonic 106.135 115.970 # SOURCE3 3 1.9854 - angle_coeff @angle:n2-ne-py harmonic 112.046 114.600 # SOURCE3 3 2.9261 - angle_coeff @angle:n2-ne-s harmonic 89.721 115.900 # SOURCE3 1 - angle_coeff @angle:n2-ne-sx harmonic 80.235 107.290 # SOURCE3 1 - angle_coeff @angle:n2-ne-sy harmonic 85.721 111.210 # SOURCE3 1 - angle_coeff @angle:ne-ne-o harmonic 113.544 110.450 # SOURCE3 10 1.8535 - angle_coeff @angle:ne-ne-p2 harmonic 110.510 114.390 # SOURCE3 6 4.0528 - angle_coeff @angle:ne-ne-s harmonic 86.406 115.950 # SOURCE3 6 3.4604 - angle_coeff @angle:o-ne-o harmonic 116.666 124.090 # SOURCE3 2 8.7534 - angle_coeff @angle:o-ne-pe harmonic 99.245 132.320 # SOURCE3 11 23.9559 - angle_coeff @angle:o-ne-px harmonic 109.115 110.620 # SOURCE3 1 - angle_coeff @angle:o-ne-py harmonic 114.678 110.790 # SOURCE3 4 1.6818 - angle_coeff @angle:o-ne-s harmonic 89.941 117.190 # SOURCE3 2 0.0225 - angle_coeff @angle:o-ne-sx harmonic 79.732 108.920 # SOURCE3 1 - angle_coeff @angle:o-ne-sy harmonic 86.078 111.340 # SOURCE3 1 - angle_coeff @angle:p2-ne-pe harmonic 110.473 116.810 # SOURCE3 1 - angle_coeff @angle:p2-ne-px harmonic 105.767 128.350 # SOURCE3 1 - angle_coeff @angle:p2-ne-py harmonic 111.507 123.470 # SOURCE3 1 - angle_coeff @angle:p2-ne-sx harmonic 83.857 112.120 # SOURCE3 1 - angle_coeff @angle:p2-ne-sy harmonic 87.708 115.730 # SOURCE3 1 - angle_coeff @angle:pe-ne-s harmonic 87.031 115.730 # SOURCE3 1 - angle_coeff @angle:px-ne-s harmonic 81.843 131.840 # SOURCE3 1 - angle_coeff @angle:py-ne-s harmonic 90.262 116.180 # SOURCE3 4 3.7135 - angle_coeff @angle:s-ne-s harmonic 70.545 120.870 # SOURCE3 1 - angle_coeff @angle:s-ne-sx harmonic 65.416 112.960 # SOURCE3 1 - angle_coeff @angle:s-ne-sy harmonic 67.679 119.630 # SOURCE3 1 - angle_coeff @angle:c1-nf-ca harmonic 62.618 151.950 # CORR_SOURCE5 15 1.4352 - angle_coeff @angle:c1-nf-ch harmonic 67.861 140.000 # SOURCE2 1 - angle_coeff @angle:c2-nf-ca harmonic 68.492 120.830 # CORR_SOURCE5 103 1.9474 - angle_coeff @angle:c2-nf-cf harmonic 70.313 116.010 # SOURCE3_SOURCE5 31 2.1630 - angle_coeff @angle:c2-nf-n2 harmonic 93.623 113.310 # SOURCE3 1 - angle_coeff @angle:c2-nf-nf harmonic 88.990 110.860 # SOURCE3 7 - angle_coeff @angle:c2-nf-p2 harmonic 84.105 134.030 # SOURCE3 1 - angle_coeff @angle:c2-nf-pf harmonic 82.533 120.520 # SOURCE3 8 - angle_coeff @angle:c2-nf-px harmonic 83.910 117.750 # SOURCE3 5 - angle_coeff @angle:c2-nf-py harmonic 88.230 117.040 # SOURCE3 3 - angle_coeff @angle:c2-nf-sx harmonic 62.652 111.980 # SOURCE3 3 - angle_coeff @angle:c2-nf-sy harmonic 65.555 120.600 # CORR_SOURCE5 19 1.1215 - angle_coeff @angle:ca-nf-ce harmonic 68.142 121.710 # CORR_SOURCE5 29 1.8572 - angle_coeff @angle:ca-nf-n2 harmonic 88.697 114.350 # CORR_SOURCE5 15 1.3133 - angle_coeff @angle:ca-nf-ne harmonic 88.592 115.170 # CORR_SOURCE5 98 0.8636 - angle_coeff @angle:ca-nf-o harmonic 89.200 115.690 # SOURCE3_SOURCE5 15 1.8257 - angle_coeff @angle:ca-nf-p2 harmonic 87.186 118.090 # SOURCE3 1 - angle_coeff @angle:ca-nf-s harmonic 68.068 120.110 # SOURCE3 1 - angle_coeff @angle:c-nf-c2 harmonic 69.660 118.530 # CORR 6 - angle_coeff @angle:cf-nf-n2 harmonic 90.497 111.190 # SOURCE3 1 - angle_coeff @angle:cf-nf-o harmonic 91.180 112.160 # SOURCE3 1 - angle_coeff @angle:cf-nf-p2 harmonic 87.896 117.020 # SOURCE3 1 - angle_coeff @angle:cf-nf-s harmonic 69.440 116.280 # SOURCE3 1 - angle_coeff @angle:ch-nf-n1 harmonic 90.226 120.200 # SOURCE2 1 - angle_coeff @angle:ch-nf-n2 harmonic 92.273 113.390 # SOURCE3 1 - angle_coeff @angle:ch-nf-o harmonic 93.028 114.700 # SOURCE2 1 - angle_coeff @angle:ch-nf-p2 harmonic 88.388 119.570 # SOURCE3 1 - angle_coeff @angle:ch-nf-s harmonic 70.232 117.700 # SOURCE3 1 - angle_coeff @angle:f-n-f harmonic 116.092 102.980 # SOURCE3 1 - angle_coeff @angle:n2-nf-n2 harmonic 121.491 107.220 # SOURCE3 1 - angle_coeff @angle:n2-nf-nf harmonic 112.157 110.720 # SOURCE3 9 - angle_coeff @angle:n2-nf-o harmonic 119.624 114.100 # SOURCE3 1 - angle_coeff @angle:n2-nf-p2 harmonic 116.902 109.660 # SOURCE3 1 - angle_coeff @angle:n2-nf-pf harmonic 107.386 112.150 # SOURCE3 7 - angle_coeff @angle:n2-nf-px harmonic 106.135 115.970 # SOURCE3 3 - angle_coeff @angle:n2-nf-py harmonic 112.046 114.600 # SOURCE3 3 - angle_coeff @angle:n2-nf-s harmonic 89.721 115.900 # SOURCE3 1 - angle_coeff @angle:n2-nf-sx harmonic 80.235 107.290 # SOURCE3 1 - angle_coeff @angle:n2-nf-sy harmonic 85.721 111.210 # SOURCE3 1 - angle_coeff @angle:nf-nf-o harmonic 113.544 110.450 # SOURCE3 10 - angle_coeff @angle:nf-nf-p2 harmonic 110.510 114.390 # SOURCE3 6 - angle_coeff @angle:nf-nf-s harmonic 86.406 115.950 # SOURCE3 6 - angle_coeff @angle:o-nf-o harmonic 116.666 124.090 # SOURCE3 2 - angle_coeff @angle:o-nf-pf harmonic 99.245 132.320 # SOURCE3 11 - angle_coeff @angle:o-nf-px harmonic 109.115 110.620 # SOURCE3 1 - angle_coeff @angle:o-nf-py harmonic 114.678 110.790 # SOURCE3 4 - angle_coeff @angle:o-nf-s harmonic 89.941 117.190 # SOURCE3 2 - angle_coeff @angle:o-nf-sx harmonic 79.732 108.920 # SOURCE3 1 - angle_coeff @angle:o-nf-sy harmonic 86.078 111.340 # SOURCE3 1 - angle_coeff @angle:p2-nf-pf harmonic 110.473 116.810 # SOURCE3 1 - angle_coeff @angle:p2-nf-px harmonic 105.767 128.350 # SOURCE3 1 - angle_coeff @angle:p2-nf-py harmonic 111.507 123.470 # SOURCE3 1 - angle_coeff @angle:p2-nf-sx harmonic 83.857 112.120 # SOURCE3 1 - angle_coeff @angle:p2-nf-sy harmonic 87.708 115.730 # SOURCE3 1 - angle_coeff @angle:pf-nf-s harmonic 87.031 115.730 # SOURCE3 1 - angle_coeff @angle:px-nf-s harmonic 81.843 131.840 # SOURCE3 1 - angle_coeff @angle:py-nf-s harmonic 90.262 116.180 # SOURCE3 4 - angle_coeff @angle:s-nf-s harmonic 70.545 120.870 # SOURCE3 1 - angle_coeff @angle:s-nf-sx harmonic 65.416 112.960 # SOURCE3 1 - angle_coeff @angle:s-nf-sy harmonic 67.679 119.630 # SOURCE3 1 - angle_coeff @angle:br-nh-br harmonic 67.679 106.270 # SOURCE3 1 - angle_coeff @angle:br-nh-ca harmonic 63.138 111.880 # SOURCE3 1 - angle_coeff @angle:br-nh-hn harmonic 41.986 101.560 # SOURCE3 1 - angle_coeff @angle:c1-nh-c1 harmonic 70.255 116.980 # SOURCE3 1 - angle_coeff @angle:c1-nh-c2 harmonic 67.255 123.350 # SOURCE4_SOURCE5 17 1.3108 - angle_coeff @angle:c1-nh-ca harmonic 67.561 122.360 # SOURCE3 3 1.2016 - angle_coeff @angle:c1-nh-hn harmonic 49.868 117.400 # SOURCE4_SOURCE5 22 0.6517 - angle_coeff @angle:c2-nh-c2 harmonic 65.835 124.730 # SOURCE4_SOURCE5 107 1.4158 - angle_coeff @angle:c2-nh-c3 harmonic 64.232 123.710 # SOURCE3 8 3.5348 - angle_coeff @angle:c2-nh-ca harmonic 65.131 127.560 # SOURCE4_SOURCE5 258 2.3985 - angle_coeff @angle:c2-nh-cc harmonic 65.733 126.350 # CORR_SOURCE5 14 0.8394 - angle_coeff @angle:c2-nh-cd harmonic 65.733 126.350 # CORR_SOURCE5 14 0.8394 - angle_coeff @angle:c2-nh-cx harmonic 64.299 124.350 # SOURCE4_SOURCE5 21 1.6877 - angle_coeff @angle:c2-nh-hn harmonic 48.954 115.090 # SOURCE4_SOURCE5 2743 1.5424 - angle_coeff @angle:c2-nh-n2 harmonic 85.013 120.220 # SOURCE4_SOURCE5 101 1.0922 - angle_coeff @angle:c2-nh-n3 harmonic 84.289 116.870 # SOURCE4_SOURCE5 35 1.4173 - angle_coeff @angle:c2-nh-no harmonic 82.173 125.620 # SOURCE4_SOURCE5 19 0.8850 - angle_coeff @angle:c2-nh-oh harmonic 86.014 112.180 # SOURCE4_SOURCE5 38 1.3409 - angle_coeff @angle:c2-nh-os harmonic 85.749 112.950 # SOURCE4_SOURCE5 14 0.4455 - angle_coeff @angle:c2-nh-sy harmonic 63.190 121.130 # SOURCE4_SOURCE5 20 0.5133 - angle_coeff @angle:c3-nh-c3 harmonic 65.106 114.510 # SOURCE4_SOURCE5 1386 2.1206 - angle_coeff @angle:c3-nh-ca harmonic 65.249 119.980 # SOURCE3_SOURCE5 1640 2.1716 - angle_coeff @angle:c3-nh-cc harmonic 65.571 119.720 # CORR_SOURCE5 638 2.4802 - angle_coeff @angle:c3-nh-cd harmonic 65.571 119.720 # CORR_SOURCE5 638 2.4802 - angle_coeff @angle:c3-nh-cf harmonic 65.126 120.120 # SOURCE4_SOURCE5 52 2.0459 - angle_coeff @angle:c3-nh-cz harmonic 64.716 125.460 # SOURCE4_SOURCE5 25 0.5651 - angle_coeff @angle:c3-nh-hn harmonic 46.421 115.990 # SOURCE3_SOURCE5 1206 1.7716 - angle_coeff @angle:c3-nh-n2 harmonic 85.302 112.350 # SOURCE3 9 4.0058 - angle_coeff @angle:c3-nh-n harmonic 84.428 111.270 # SOURCE4_SOURCE5 20 2.2657 - angle_coeff @angle:c3-nh-na harmonic 84.049 112.390 # SOURCE4_SOURCE5 18 1.3421 - angle_coeff @angle:c3-nh-p2 harmonic 80.321 123.350 # SOURCE3 1 - angle_coeff @angle:c3-nh-sy harmonic 63.547 116.320 # SOURCE4_SOURCE5 31 1.3018 - angle_coeff @angle:ca-nh-ca harmonic 65.187 127.460 # SOURCE3 2 0.0002 - angle_coeff @angle:ca-nh-cc harmonic 64.885 129.800 # CORR_SOURCE5 49 1.2126 - angle_coeff @angle:ca-nh-cd harmonic 64.885 129.800 # CORR_SOURCE5 49 1.2126 - angle_coeff @angle:ca-nh-cl harmonic 71.441 113.150 # SOURCE3 1 - angle_coeff @angle:ca-nh-cx harmonic 64.495 123.700 # SOURCE4_SOURCE5 80 0.6122 - angle_coeff @angle:ca-nh-f harmonic 89.432 106.090 # SOURCE3 3 1.0660 - angle_coeff @angle:ca-nh-hn harmonic 48.787 116.070 # SOURCE4_SOURCE5 5026 1.3182 - angle_coeff @angle:ca-nh-i harmonic 58.875 117.830 # SOURCE3 1 - angle_coeff @angle:ca-nh-n1 harmonic 86.539 117.130 # HF/6-31G* 1 - angle_coeff @angle:ca-nh-n2 harmonic 84.736 121.130 # SOURCE4_SOURCE5 61 1.2262 - angle_coeff @angle:ca-nh-n3 harmonic 83.982 117.830 # SOURCE3_SOURCE5 31 1.9504 - angle_coeff @angle:ca-nh-n4 harmonic 85.682 108.940 # SOURCE3 5 0.6562 - angle_coeff @angle:ca-nh-n harmonic 85.070 116.030 # SOURCE4_SOURCE5 31 1.0216 - angle_coeff @angle:ca-nh-na harmonic 85.145 115.960 # SOURCE3_SOURCE5 14 0.6985 - angle_coeff @angle:ca-nh-nh harmonic 85.491 114.840 # SOURCE3_SOURCE5 14 1.2270 - angle_coeff @angle:ca-nh-no harmonic 86.330 113.920 # SOURCE3 4 2.9561 - angle_coeff @angle:ca-nh-o harmonic 86.968 121.920 # SOURCE3 2 3.9630 - angle_coeff @angle:ca-nh-oh harmonic 85.751 112.970 # SOURCE3_SOURCE5 7 0.3980 - angle_coeff @angle:ca-nh-os harmonic 86.208 111.850 # SOURCE3_SOURCE5 8 0.6032 - angle_coeff @angle:ca-nh-p2 harmonic 81.008 125.270 # SOURCE3 8 5.1798 - angle_coeff @angle:ca-nh-p3 harmonic 79.062 125.700 # SOURCE3 3 5.7796 - angle_coeff @angle:ca-nh-p4 harmonic 80.454 124.010 # SOURCE3 3 2.5810 - angle_coeff @angle:ca-nh-p5 harmonic 80.367 128.170 # SOURCE3_SOURCE5 9 0.9847 - angle_coeff @angle:ca-nh-s4 harmonic 63.691 115.620 # SOURCE3 3 0.3434 - angle_coeff @angle:ca-nh-s6 harmonic 63.224 122.850 # SOURCE4_SOURCE5 92 2.1278 - angle_coeff @angle:ca-nh-s harmonic 60.896 122.540 # SOURCE3 3 2.7001 - angle_coeff @angle:ca-nh-sh harmonic 63.303 121.410 # SOURCE3 1 - angle_coeff @angle:ca-nh-ss harmonic 63.248 121.500 # SOURCE3 3 2.6255 - angle_coeff @angle:ca-nh-sy harmonic 62.161 125.230 # SOURCE4_SOURCE5 116 1.6241 - angle_coeff @angle:cc-nh-cx harmonic 64.747 123.700 # CORR_SOURCE5 82 1.6057 - angle_coeff @angle:cc-nh-hn harmonic 49.267 115.630 # SOURCE3_SOURCE5 1084 1.8598 - angle_coeff @angle:cc-nh-n2 harmonic 85.504 120.090 # SOURCE4_SOURCE5 21 1.0306 - angle_coeff @angle:cc-nh-sy harmonic 62.976 122.520 # SOURCE4_SOURCE5 60 1.2839 - angle_coeff @angle:cd-nh-cx harmonic 64.747 123.700 # CORR_SOURCE5 82 1.6057 - angle_coeff @angle:cd-nh-hn harmonic 49.267 115.630 # SOURCE3_SOURCE5 1084 1.8598 - angle_coeff @angle:ce-nh-hn harmonic 48.739 115.680 # CORR_SOURCE5 360 1.2286 - angle_coeff @angle:ce-nh-o harmonic 84.249 129.430 # CORR 2 - angle_coeff @angle:ce-nh-sy harmonic 65.279 113.390 # SOURCE4_SOURCE5 15 1.0862 - angle_coeff @angle:cf-nh-hn harmonic 48.739 115.680 # CORR_SOURCE5 360 1.2286 - angle_coeff @angle:cf-nh-o harmonic 84.249 129.430 # CORR 2 - angle_coeff @angle:cl-nh-cl harmonic 81.661 106.600 # SOURCE3 1 - angle_coeff @angle:cl-nh-hn harmonic 48.722 104.140 # SOURCE3 1 - angle_coeff @angle:cx-nh-cx harmonic 89.045 62.010 # SOURCE4_SOURCE5 98 0.5911 - angle_coeff @angle:cx-nh-hn harmonic 46.132 118.880 # SOURCE4_SOURCE5 23 0.1930 - angle_coeff @angle:cz-nh-hn harmonic 49.192 121.150 # SOURCE4_SOURCE5 116 0.7805 - angle_coeff @angle:f-nh-f harmonic 114.444 101.700 # SOURCE3 1 - angle_coeff @angle:f-nh-hn harmonic 64.681 101.230 # SOURCE3 1 - angle_coeff @angle:hn-nh-hn harmonic 39.519 115.120 # SOURCE4_SOURCE5 3024 2.1393 - angle_coeff @angle:hn-nh-i harmonic 37.873 107.570 # SOURCE3 1 - angle_coeff @angle:hn-nh-n1 harmonic 64.440 110.570 # HF/6-31G* 1 - angle_coeff @angle:hn-nh-n2 harmonic 61.856 118.140 # SOURCE4_SOURCE5 220 2.1956 - angle_coeff @angle:hn-nh-n3 harmonic 60.496 113.970 # SOURCE3_SOURCE5 53 1.8422 - angle_coeff @angle:hn-nh-n4 harmonic 61.193 104.400 # SOURCE3 3 0.5056 - angle_coeff @angle:hn-nh-n harmonic 62.655 108.170 # SOURCE4_SOURCE5 39 1.1076 - angle_coeff @angle:hn-nh-na harmonic 62.699 108.240 # SOURCE3_SOURCE5 48 1.3913 - angle_coeff @angle:hn-nh-nh harmonic 61.867 110.860 # SOURCE4_SOURCE5 20 1.2814 - angle_coeff @angle:hn-nh-no harmonic 62.754 109.940 # SOURCE4_SOURCE5 17 0.1843 - angle_coeff @angle:hn-nh-o harmonic 65.877 116.450 # SOURCE3 2 0.6063 - angle_coeff @angle:hn-nh-oh harmonic 62.561 106.490 # SOURCE4_SOURCE5 45 1.2492 - angle_coeff @angle:hn-nh-os harmonic 62.721 106.070 # SOURCE3_SOURCE5 11 1.1257 - angle_coeff @angle:hn-nh-p2 harmonic 55.498 118.180 # SOURCE3 21 3.6927 - angle_coeff @angle:hn-nh-p3 harmonic 54.152 116.190 # SOURCE3 3 3.0539 - angle_coeff @angle:hn-nh-p4 harmonic 55.870 112.600 # SOURCE3 3 0.8237 - angle_coeff @angle:hn-nh-p5 harmonic 56.530 115.090 # SOURCE3_SOURCE5 12 1.4234 - angle_coeff @angle:hn-nh-s4 harmonic 43.338 107.480 # SOURCE3 3 1.3960 - angle_coeff @angle:hn-nh-s harmonic 41.075 114.370 # SOURCE3 1 - angle_coeff @angle:hn-nh-s6 harmonic 44.306 109.920 # SOURCE4_SOURCE5 70 0.7219 - angle_coeff @angle:hn-nh-sh harmonic 43.546 112.250 # SOURCE3 1 - angle_coeff @angle:hn-nh-ss harmonic 43.161 114.100 # SOURCE3_SOURCE5 9 0.8638 - angle_coeff @angle:hn-nh-sy harmonic 43.636 110.910 # SOURCE4_SOURCE5 174 1.2855 - angle_coeff @angle:i-nh-i harmonic 65.204 115.820 # SOURCE3 1 - angle_coeff @angle:n1-nh-n1 harmonic 115.547 106.710 # HF/6-31G* 1 - angle_coeff @angle:n2-nh-n2 harmonic 109.104 117.500 # SOURCE3 2 1.1907 - angle_coeff @angle:n2-nh-n3 harmonic 105.802 119.060 # SOURCE3_SOURCE5 5 1.1057 - angle_coeff @angle:n2-nh-o harmonic 108.688 126.060 # SOURCE3 1 - angle_coeff @angle:n3-nh-n3 harmonic 107.251 110.980 # SOURCE3 1 - angle_coeff @angle:n4-nh-n4 harmonic 104.809 108.360 # SOURCE3 1 - angle_coeff @angle:na-nh-na harmonic 107.947 112.010 # SOURCE3 1 - angle_coeff @angle:hn-n-hn harmonic 39.011 117.950 # SOURCE3_SOURCE5 619 1.1004 - angle_coeff @angle:nh-nh-nh harmonic 107.672 112.230 # SOURCE3 1 - angle_coeff @angle:hn-n-i harmonic 37.457 117.240 # SOURCE3 2 0.4435 - angle_coeff @angle:hn-n-n2 harmonic 61.294 119.080 # SOURCE3_SOURCE5 133 1.1985 - angle_coeff @angle:hn-n-n3 harmonic 60.078 117.240 # SOURCE4_SOURCE5 85 1.3614 - angle_coeff @angle:hn-n-n4 harmonic 60.201 112.680 # SOURCE3 3 1.9746 - angle_coeff @angle:hn-n-n harmonic 61.137 113.200 # SOURCE3_SOURCE5 44 1.5099 - angle_coeff @angle:hn-n-na harmonic 60.720 114.350 # SOURCE3_SOURCE5 14 1.6595 - angle_coeff @angle:hn-n-nc harmonic 62.278 115.420 # SOURCE4_SOURCE5 34 0.6814 - angle_coeff @angle:hn-n-nh harmonic 61.240 113.210 # SOURCE4_SOURCE5 34 1.4195 - angle_coeff @angle:hn-n-no harmonic 59.968 110.110 # SOURCE3 1 - angle_coeff @angle:hn-n-o harmonic 66.701 116.320 # SOURCE3 2 0.0175 - angle_coeff @angle:n-nh-o harmonic 111.046 115.630 # SOURCE3 1 - angle_coeff @angle:hn-n-oh harmonic 61.737 110.740 # SOURCE4_SOURCE5 106 1.1526 - angle_coeff @angle:no-nh-no harmonic 110.729 108.550 # SOURCE3 1 - angle_coeff @angle:hn-n-os harmonic 61.835 110.010 # SOURCE4_SOURCE5 28 0.8603 - angle_coeff @angle:hn-n-p2 harmonic 53.625 118.050 # SOURCE3 7 3.0564 - angle_coeff @angle:hn-n-p3 harmonic 52.013 119.630 # SOURCE3 2 - angle_coeff @angle:hn-n-p4 harmonic 54.129 115.710 # SOURCE3 1 - angle_coeff @angle:hn-n-p5 harmonic 55.227 113.610 # SOURCE4_SOURCE5 12 0.8598 - angle_coeff @angle:hn-n-s4 harmonic 41.853 112.460 # SOURCE3 1 - angle_coeff @angle:hn-n-s harmonic 41.432 114.920 # SOURCE3 2 0.0260 - angle_coeff @angle:hn-n-s6 harmonic 43.193 112.560 # SOURCE4_SOURCE5 18 0.6934 - angle_coeff @angle:hn-n-sh harmonic 42.490 114.910 # SOURCE3 1 - angle_coeff @angle:hn-n-ss harmonic 42.420 115.600 # SOURCE3 3 0.6414 - angle_coeff @angle:hn-n-sy harmonic 43.301 112.330 # SOURCE4_SOURCE5 87 0.6324 - angle_coeff @angle:oh-nh-oh harmonic 109.556 106.270 # SOURCE3 1 - angle_coeff @angle:o-nh-o harmonic 111.924 128.060 # SOURCE3 1 - angle_coeff @angle:os-nh-os harmonic 110.145 105.270 # SOURCE3 1 - angle_coeff @angle:p2-nh-p2 harmonic 103.624 127.330 # SOURCE3 2 2.7857 - angle_coeff @angle:p3-nh-p3 harmonic 101.470 125.080 # SOURCE3 1 - angle_coeff @angle:p5-nh-p5 harmonic 110.643 112.760 # SOURCE3 1 - angle_coeff @angle:s4-nh-s4 harmonic 64.290 112.390 # SOURCE3 1 - angle_coeff @angle:s6-nh-s6 harmonic 64.034 120.270 # SOURCE3 1 - angle_coeff @angle:sh-nh-sh harmonic 63.979 119.000 # SOURCE3 1 - angle_coeff @angle:s-nh-s harmonic 61.323 118.730 # SOURCE3 1 - angle_coeff @angle:ss-nh-ss harmonic 63.871 119.250 # SOURCE3 1 - angle_coeff @angle:i-n-i harmonic 66.144 118.200 # SOURCE3 1 - angle_coeff @angle:n2-n-n2 harmonic 108.745 116.890 # SOURCE3 1 - angle_coeff @angle:n3-n-n3 harmonic 104.883 117.940 # SOURCE3 1 - angle_coeff @angle:n4-n-n4 harmonic 105.215 112.690 # SOURCE3 1 - angle_coeff @angle:na-n-na harmonic 104.916 117.380 # SOURCE3 1 - angle_coeff @angle:nc-n-nc harmonic 109.009 116.410 # CORR 2 - angle_coeff @angle:nc-n-p2 harmonic 102.805 117.210 # CORR 2 - angle_coeff @angle:nc-n-pc harmonic 102.474 117.210 # CORR 2 - angle_coeff @angle:nd-n-nd harmonic 109.009 116.410 # CORR 2 - angle_coeff @angle:nd-n-p2 harmonic 102.805 117.210 # CORR 2 - angle_coeff @angle:nd-n-pd harmonic 102.474 117.210 # CORR 2 - angle_coeff @angle:nh-n-nh harmonic 106.329 115.180 # SOURCE3 1 - angle_coeff @angle:n-n-n harmonic 106.384 114.620 # SOURCE3 1 - angle_coeff @angle:no-n-no harmonic 105.383 108.660 # SOURCE3 1 - angle_coeff @angle:br-no-o harmonic 72.469 113.190 # SOURCE3 2 - angle_coeff @angle:c1-no-o harmonic 89.075 116.630 # SOURCE3 6 - angle_coeff @angle:c2-no-o harmonic 86.856 117.670 # SOURCE3_SOURCE5 49 0.7530 - angle_coeff @angle:c3-no-o harmonic 83.512 116.930 # SOURCE3_SOURCE5 182 0.7108 - angle_coeff @angle:ca-no-o harmonic 85.942 117.760 # SOURCE3_SOURCE5 886 0.2929 - angle_coeff @angle:cc-no-o harmonic 87.737 117.490 # SOURCE4_SOURCE5 624 0.5662 - angle_coeff @angle:cl-no-o harmonic 86.532 115.080 # SOURCE3 2 - angle_coeff @angle:c-no-o harmonic 83.834 115.260 # SOURCE3 1 - angle_coeff @angle:hn-no-o harmonic 67.449 115.490 # SOURCE3 2 - angle_coeff @angle:oh-n-oh harmonic 109.825 107.260 # SOURCE3 1 - angle_coeff @angle:i-no-o harmonic 70.372 116.310 # SOURCE3 2 - angle_coeff @angle:n1-no-o harmonic 112.600 115.000 # HF/6-31G* 1 - angle_coeff @angle:n2-no-o harmonic 110.021 116.520 # SOURCE2_SOURCE5 17 2.4833 - angle_coeff @angle:n3-no-o harmonic 111.860 116.770 # SOURCE3_SOURCE5 35 0.4158 - angle_coeff @angle:n4-no-o harmonic 111.250 109.000 # SOURCE3 2 - angle_coeff @angle:na-no-o harmonic 110.472 115.570 # SOURCE3_SOURCE5 29 0.5293 - angle_coeff @angle:nh-no-o harmonic 112.798 116.080 # SOURCE3_SOURCE5 32 0.8573 - angle_coeff @angle:n-no-o harmonic 109.317 115.590 # SOURCE3_SOURCE5 14 0.7108 - angle_coeff @angle:no-no-o harmonic 91.614 112.380 # SOURCE3 4 - angle_coeff @angle:o-n-o harmonic 113.464 128.610 # SOURCE3 3 1.0626 - angle_coeff @angle:o-no-o harmonic 116.649 125.080 # SOURCE4_SOURCE5 1464 0.8585 - angle_coeff @angle:o-no-oh harmonic 112.426 114.700 # SOURCE3 2 - angle_coeff @angle:o-no-os harmonic 111.586 114.760 # SOURCE3_SOURCE5 147 2.2227 - angle_coeff @angle:o-no-p2 harmonic 103.970 117.380 # SOURCE3 20 0.8083 - angle_coeff @angle:o-no-p3 harmonic 98.510 116.780 # SOURCE3 6 0.4929 - angle_coeff @angle:o-no-p4 harmonic 97.206 116.640 # SOURCE3 6 0.0089 - angle_coeff @angle:o-no-p5 harmonic 99.077 116.690 # SOURCE3 8 0.4507 - angle_coeff @angle:o-no-s4 harmonic 71.457 114.490 # SOURCE3 6 0.5674 - angle_coeff @angle:o-no-s6 harmonic 72.259 114.390 # SOURCE3 6 0.8311 - angle_coeff @angle:o-no-s harmonic 80.020 119.810 # SOURCE3 4 0.0042 - angle_coeff @angle:o-no-sh harmonic 78.649 116.100 # SOURCE3 2 - angle_coeff @angle:o-no-ss harmonic 77.822 115.580 # SOURCE3 6 0.5860 - angle_coeff @angle:os-n-os harmonic 109.989 106.530 # SOURCE3 1 - angle_coeff @angle:p2-n-p2 harmonic 103.580 119.620 # SOURCE3 1 - angle_coeff @angle:p3-n-p3 harmonic 106.372 108.730 # SOURCE3 3 0.2591 - angle_coeff @angle:p4-n-p4 harmonic 108.671 108.550 # SOURCE3 1 - angle_coeff @angle:p5-n-p5 harmonic 114.341 99.990 # SOURCE3 1 - angle_coeff @angle:pc-n-pc harmonic 103.163 119.620 # SOURCE3 1 - angle_coeff @angle:pd-n-pd harmonic 103.163 119.620 # SOURCE3 1 - angle_coeff @angle:s4-n-s4 harmonic 63.214 113.750 # SOURCE3 1 - angle_coeff @angle:s6-n-s6 harmonic 63.403 119.680 # SOURCE3 1 - angle_coeff @angle:sh-n-sh harmonic 63.230 119.030 # SOURCE3 1 - angle_coeff @angle:s-n-s harmonic 60.100 126.000 # SOURCE3 1 - angle_coeff @angle:ss-n-ss harmonic 63.451 118.490 # SOURCE3 1 - angle_coeff @angle:br-oh-ho harmonic 43.172 101.600 # SOURCE3 1 - angle_coeff @angle:c1-oh-ho harmonic 51.954 108.760 # SOURCE3 1 - angle_coeff @angle:c2-oh-ho harmonic 51.795 107.630 # SOURCE3_SOURCE5 86 1.5038 - angle_coeff @angle:c3-oh-ho harmonic 49.027 107.260 # SOURCE3_SOURCE5 7781 0.7665 - angle_coeff @angle:ca-oh-ho harmonic 50.712 108.580 # SOURCE3_SOURCE5 3580 0.7052 - angle_coeff @angle:cc-oh-ho harmonic 51.627 107.120 # CORR_SOURCE5 226 1.6427 - angle_coeff @angle:cd-oh-ho harmonic 51.627 107.120 # CORR_SOURCE5 226 1.6427 - angle_coeff @angle:ce-oh-ho harmonic 51.587 106.830 # CORR_SOURCE5 48 1.2629 - angle_coeff @angle:cf-oh-ho harmonic 51.587 106.830 # CORR_SOURCE5 48 1.2629 - angle_coeff @angle:c-oh-ho harmonic 51.617 106.550 # SOURCE3_SOURCE5 2765 1.0627 - angle_coeff @angle:cl-oh-ho harmonic 50.601 102.400 # SOURCE2 1 - angle_coeff @angle:cx-oh-ho harmonic 51.376 106.170 # SOURCE3 3 0.0644 - angle_coeff @angle:cy-oh-ho harmonic 49.289 107.690 # SOURCE4_SOURCE5 21 0.5952 - angle_coeff @angle:f-oh-ho harmonic 64.650 96.800 # SOURCE2 1 - angle_coeff @angle:ho-oh-ho harmonic 42.178 106.490 # SOURCE2_SOURCE5 23 1.3050 - angle_coeff @angle:ho-oh-i harmonic 37.979 107.980 # SOURCE3 2 - angle_coeff @angle:ho-oh-n1 harmonic 66.474 107.810 # HF/6-31G* 1 - angle_coeff @angle:ho-oh-n2 harmonic 63.987 103.090 # SOURCE3_SOURCE5 185 1.2900 - angle_coeff @angle:ho-oh-n3 harmonic 63.233 102.260 # SOURCE3_SOURCE5 28 0.5790 - angle_coeff @angle:ho-oh-n4 harmonic 62.546 106.630 # SOURCE3 3 0.2770 - angle_coeff @angle:ho-oh-n harmonic 63.907 101.290 # SOURCE3_SOURCE5 114 1.0315 - angle_coeff @angle:ho-oh-na harmonic 63.538 104.370 # SOURCE3_SOURCE5 16 0.9188 - angle_coeff @angle:ho-oh-nh harmonic 63.021 102.770 # SOURCE4_SOURCE5 57 0.7554 - angle_coeff @angle:ho-oh-no harmonic 63.640 102.170 # SOURCE3 1 - angle_coeff @angle:ho-oh-o harmonic 59.432 100.870 # SOURCE3 1 - angle_coeff @angle:ho-oh-oh harmonic 62.055 98.720 # SOURCE3 2 - angle_coeff @angle:ho-oh-os harmonic 62.321 99.680 # SOURCE4_SOURCE5 45 0.3142 - angle_coeff @angle:ho-oh-p2 harmonic 58.567 109.450 # SOURCE3 8 3.3491 - angle_coeff @angle:ho-oh-p3 harmonic 56.437 110.640 # SOURCE3 3 0.5191 - angle_coeff @angle:ho-oh-p4 harmonic 57.939 110.190 # SOURCE3 4 0.2372 - angle_coeff @angle:ho-oh-p5 harmonic 58.997 110.080 # SOURCE3_SOURCE5 1074 1.1258 - angle_coeff @angle:ho-oh-py harmonic 58.835 110.490 # SOURCE3_SOURCE5 115 1.4927 - angle_coeff @angle:ho-oh-s4 harmonic 44.189 106.850 # SOURCE4_SOURCE5 28 0.5669 - angle_coeff @angle:ho-oh-s harmonic 42.242 100.150 # SOURCE3 2 - angle_coeff @angle:ho-oh-s6 harmonic 45.957 107.260 # SOURCE3_SOURCE5 180 0.7965 - angle_coeff @angle:ho-oh-sh harmonic 44.429 106.240 # SOURCE3 2 0.0661 - angle_coeff @angle:ho-oh-ss harmonic 44.367 107.110 # SOURCE3_SOURCE5 12 1.0472 - angle_coeff @angle:ho-oh-sy harmonic 45.671 106.420 # SOURCE4_SOURCE5 121 0.3216 - angle_coeff @angle:br-os-br harmonic 67.436 110.630 # SOURCE3 1 - angle_coeff @angle:c1-os-c1 harmonic 71.202 115.020 # SOURCE3 1 - angle_coeff @angle:c1-os-c3 harmonic 68.518 113.390 # SOURCE3 1 - angle_coeff @angle:c2-os-c2 harmonic 69.600 113.140 # SOURCE3 6 2.1932 - angle_coeff @angle:c2-os-c3 harmonic 66.993 115.590 # SOURCE3_SOURCE5 149 2.3501 - angle_coeff @angle:c2-os-ca harmonic 67.843 118.200 # SOURCE3_SOURCE5 13 0.6779 - angle_coeff @angle:c2-os-n2 harmonic 83.963 118.130 # SOURCE3 1 - angle_coeff @angle:c2-os-na harmonic 88.073 103.850 # SOURCE3 4 0.6297 - angle_coeff @angle:c2-os-os harmonic 87.781 102.770 # SOURCE3 1 - angle_coeff @angle:c2-os-p5 harmonic 82.312 126.370 # SOURCE4 7 1.7939 - angle_coeff @angle:c2-os-ss harmonic 66.609 108.130 # SOURCE3 1 - angle_coeff @angle:c3-os-c3 harmonic 66.293 112.480 # SOURCE4_SOURCE5 4012 1.7399 - angle_coeff @angle:c3-os-ca harmonic 66.103 117.960 # SOURCE4_SOURCE5 7354 1.4497 - angle_coeff @angle:c3-os-cc harmonic 66.432 117.370 # CORR_SOURCE5 411 1.1548 - angle_coeff @angle:c3-os-cd harmonic 66.432 117.370 # CORR_SOURCE5 411 1.1548 - angle_coeff @angle:c3-os-ce harmonic 66.603 116.090 # CORR_SOURCE5 59 1.9942 - angle_coeff @angle:c3-os-cf harmonic 66.603 116.090 # CORR_SOURCE5 59 1.9942 - angle_coeff @angle:c3-os-cl harmonic 71.832 110.500 # SOURCE2 1 - angle_coeff @angle:c3-os-cy harmonic 66.337 111.750 # SOURCE4_SOURCE5 19 0.7990 - angle_coeff @angle:c3-os-i harmonic 59.723 113.700 # SOURCE3 1 - angle_coeff @angle:c3-os-n1 harmonic 85.969 113.500 # HF/6-31G* 1 - angle_coeff @angle:c3-os-n2 harmonic 85.118 109.230 # SOURCE3_SOURCE5 93 0.8090 - angle_coeff @angle:c3-os-n3 harmonic 83.747 109.830 # SOURCE4_SOURCE5 46 1.7350 - angle_coeff @angle:c3-os-n4 harmonic 84.065 110.500 # SOURCE3 3 0.5426 - angle_coeff @angle:c3-os-n harmonic 84.730 109.680 # SOURCE4_SOURCE5 42 0.9897 - angle_coeff @angle:c3-os-na harmonic 83.212 110.980 # SOURCE3_SOURCE5 17 1.2781 - angle_coeff @angle:c3-os-nc harmonic 83.792 112.730 # SOURCE3 2 1.0358 - angle_coeff @angle:c3-os-nd harmonic 83.792 112.730 # SOURCE3 2 - angle_coeff @angle:c3-os-nh harmonic 84.502 109.790 # SOURCE4_SOURCE5 22 0.2157 - angle_coeff @angle:c3-os-no harmonic 82.802 113.890 # SOURCE4_SOURCE5 112 0.3140 - angle_coeff @angle:c3-os-o harmonic 84.510 103.000 # SOURCE3 1 - angle_coeff @angle:c3-os-oh harmonic 83.965 108.110 # SOURCE4_SOURCE5 34 0.5701 - angle_coeff @angle:c3-os-os harmonic 83.957 107.370 # SOURCE3_SOURCE5 55 0.9835 - angle_coeff @angle:c3-os-p2 harmonic 86.122 115.470 # SOURCE3 8 2.6374 - angle_coeff @angle:c3-os-p3 harmonic 81.943 117.510 # SOURCE3_SOURCE5 11 0.9552 - angle_coeff @angle:c3-os-p4 harmonic 83.257 117.480 # SOURCE3 4 0.3850 - angle_coeff @angle:c3-os-p5 harmonic 83.251 119.540 # SOURCE3_SOURCE5 665 1.1338 - angle_coeff @angle:c3-os-py harmonic 83.113 119.570 # SOURCE3_SOURCE5 59 1.1952 - angle_coeff @angle:c3-os-s4 harmonic 64.572 113.210 # SOURCE3_SOURCE5 18 1.1865 - angle_coeff @angle:c3-os-s6 harmonic 65.683 115.870 # SOURCE4_SOURCE5 144 1.2750 - angle_coeff @angle:c3-os-s harmonic 62.691 109.550 # SOURCE3 1 - angle_coeff @angle:c3-os-sh harmonic 65.257 112.820 # SOURCE3 1 - angle_coeff @angle:c3-os-ss harmonic 64.028 114.010 # SOURCE3_SOURCE5 8 0.2853 - angle_coeff @angle:ca-os-ca harmonic 67.119 119.890 # SOURCE4_SOURCE5 312 1.5712 - angle_coeff @angle:ca-os-cc harmonic 69.301 113.080 # CORR_SOURCE5 343 1.5098 - angle_coeff @angle:ca-os-cd harmonic 69.301 113.080 # CORR_SOURCE5 343 1.5098 - angle_coeff @angle:ca-os-n3 harmonic 84.583 112.190 # SOURCE3 1 - angle_coeff @angle:ca-os-na harmonic 85.998 108.240 # SOURCE3 1 - angle_coeff @angle:ca-os-nc harmonic 86.989 109.320 # SOURCE3_SOURCE5 7 0.0434 - angle_coeff @angle:ca-os-nd harmonic 86.989 109.320 # SOURCE3_SOURCE5 7 0.0434 - angle_coeff @angle:ca-os-p5 harmonic 83.193 123.180 # SOURCE4_SOURCE5 136 1.2191 - angle_coeff @angle:ca-os-s6 harmonic 66.238 117.180 # SOURCE4_SOURCE5 46 1.0420 - angle_coeff @angle:c-os-c2 harmonic 68.118 118.220 # SOURCE4_SOURCE5 22 0.6933 - angle_coeff @angle:c-os-c3 harmonic 66.906 115.980 # SOURCE3_SOURCE5 2731 1.0103 - angle_coeff @angle:c-os-c harmonic 67.462 120.640 # SOURCE4 7 1.5114 - angle_coeff @angle:c-os-ca harmonic 67.041 121.150 # SOURCE4_SOURCE5 731 1.7389 - angle_coeff @angle:c-os-cc harmonic 67.659 119.620 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-cc harmonic 71.537 106.720 # CORR_SOURCE5 406 0.7345 - angle_coeff @angle:cc-os-cd harmonic 67.837 118.680 # SOURCE4_SOURCE5 49 2.2289 - angle_coeff @angle:c-os-cd harmonic 67.659 119.620 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-na harmonic 84.874 111.660 # SOURCE3 28 4.1343 - angle_coeff @angle:cc-os-nc harmonic 87.598 108.370 # SOURCE3_SOURCE5 148 0.8594 - angle_coeff @angle:cc-os-os harmonic 85.382 108.470 # SOURCE3 2 - angle_coeff @angle:cc-os-ss harmonic 63.313 119.590 # SOURCE3 1 - angle_coeff @angle:c-os-cy harmonic 75.270 91.100 # SOURCE3 2 0.0155 - angle_coeff @angle:cd-os-cd harmonic 71.537 106.720 # CORR_SOURCE5 406 0.7345 - angle_coeff @angle:cd-os-na harmonic 84.874 111.660 # SOURCE3 28 4.1343 - angle_coeff @angle:cd-os-nd harmonic 87.598 108.370 # SOURCE3_SOURCE5 148 0.8594 - angle_coeff @angle:cd-os-os harmonic 85.382 108.470 # SOURCE3 2 - angle_coeff @angle:cd-os-ss harmonic 63.313 119.590 # SOURCE3 1 - angle_coeff @angle:cl-os-cl harmonic 80.567 110.760 # SOURCE3 2 - angle_coeff @angle:c-os-n2 harmonic 86.219 112.120 # SOURCE4_SOURCE5 16 0.1285 - angle_coeff @angle:c-os-n harmonic 85.927 112.240 # SOURCE4_SOURCE5 17 0.6206 - angle_coeff @angle:c-os-oh harmonic 85.021 110.500 # SOURCE3 1 - angle_coeff @angle:c-os-os harmonic 84.800 110.200 # SOURCE4_SOURCE5 22 1.3187 - angle_coeff @angle:c-os-p5 harmonic 83.749 122.130 # SOURCE4_SOURCE5 11 0.5685 - angle_coeff @angle:c-os-sy harmonic 65.179 113.490 # SOURCE3 1 - angle_coeff @angle:cx-os-cx harmonic 89.127 61.780 # SOURCE4_SOURCE5 379 0.2104 - angle_coeff @angle:cx-os-n harmonic 114.351 59.990 # SOURCE3 1 - angle_coeff @angle:cx-os-os harmonic 115.519 56.520 # SOURCE3 2 - angle_coeff @angle:cy-os-cy harmonic 72.980 91.860 # SOURCE2_SOURCE5 16 1.0042 - angle_coeff @angle:f-os-f harmonic 112.297 103.300 # SOURCE2 1 - angle_coeff @angle:f-os-os harmonic 105.904 109.500 # SOURCE2 1 - angle_coeff @angle:i-os-i harmonic 65.023 115.670 # SOURCE3 1 - angle_coeff @angle:n1-os-n1 harmonic 111.016 117.790 # HF/6-31G* 1 - angle_coeff @angle:n2-os-n2 harmonic 108.962 106.830 # SOURCE3 1 - angle_coeff @angle:n2-os-s6 harmonic 84.516 111.300 # SOURCE4_SOURCE5 14 0.5651 - angle_coeff @angle:n3-os-n3 harmonic 106.985 104.880 # SOURCE3 1 - angle_coeff @angle:n4-os-n4 harmonic 103.723 114.680 # SOURCE3 1 - angle_coeff @angle:na-os-na harmonic 104.414 109.590 # SOURCE3 1 - angle_coeff @angle:na-os-ss harmonic 83.603 104.340 # SOURCE3 1 - angle_coeff @angle:nc-os-nc harmonic 106.078 112.750 # SOURCE2_SOURCE5 12 0.7540 - angle_coeff @angle:nc-os-ss harmonic 81.743 110.970 # SOURCE3 1 - angle_coeff @angle:nd-os-nd harmonic 106.078 112.750 # SOURCE2_SOURCE5 12 0.7540 - angle_coeff @angle:nd-os-ss harmonic 81.743 110.970 # SOURCE3 1 - angle_coeff @angle:nh-os-nh harmonic 107.169 108.290 # SOURCE3 1 - angle_coeff @angle:n-os-n harmonic 107.646 108.310 # SOURCE3 1 - angle_coeff @angle:no-os-no harmonic 105.015 111.860 # SOURCE3 1 - angle_coeff @angle:n-os-s6 harmonic 83.504 113.630 # SOURCE4_SOURCE5 13 0.1799 - angle_coeff @angle:o-os-o harmonic 97.999 114.680 # SOURCE3 1 - angle_coeff @angle:p2-os-p2 harmonic 112.427 120.020 # SOURCE3 1 - angle_coeff @angle:p2-os-p5 harmonic 117.003 107.860 # SOURCE3 1 - angle_coeff @angle:p3-os-p3 harmonic 105.094 121.220 # SOURCE3 1 - angle_coeff @angle:p3-os-py harmonic 114.455 105.580 # SOURCE3 1 - angle_coeff @angle:p5-os-p5 harmonic 106.787 126.250 # SOURCE3 1 - angle_coeff @angle:s4-os-s4 harmonic 65.797 111.630 # SOURCE3 1 - angle_coeff @angle:s6-os-s6 harmonic 66.445 119.070 # SOURCE3 2 0.4318 - angle_coeff @angle:sh-os-sh harmonic 64.549 118.950 # SOURCE3 1 - angle_coeff @angle:s-os-s harmonic 60.143 118.080 # SOURCE3 1 - angle_coeff @angle:ss-os-ss harmonic 64.198 115.640 # SOURCE3 1 - angle_coeff @angle:br-p2-br harmonic 50.367 108.600 # SOURCE3 1 - angle_coeff @angle:br-p2-c2 harmonic 49.320 102.320 # SOURCE3 2 0.0146 - angle_coeff @angle:br-p2-n2 harmonic 61.779 103.330 # SOURCE3 1 - angle_coeff @angle:br-p2-o harmonic 59.925 110.870 # SOURCE3 1 - angle_coeff @angle:br-p2-p2 harmonic 63.559 115.460 # SOURCE3 4 7.8622 - angle_coeff @angle:br-p2-s harmonic 50.714 110.520 # SOURCE3 1 - angle_coeff @angle:c1-p2-c1 harmonic 49.523 99.040 # SOURCE3 1 - angle_coeff @angle:c1-p2-c2 harmonic 50.326 101.290 # SOURCE3 1 - angle_coeff @angle:c1-p2-n2 harmonic 63.856 101.790 # SOURCE3 1 - angle_coeff @angle:c1-p2-o harmonic 63.431 107.620 # SOURCE3 1 - angle_coeff @angle:c1-p2-p2 harmonic 68.223 99.540 # SOURCE3 1 - angle_coeff @angle:c1-p2-s harmonic 51.746 105.900 # SOURCE3 1 - angle_coeff @angle:c2-p2-c2 harmonic 51.141 104.500 # SOURCE3 1 - angle_coeff @angle:c2-p2-c3 harmonic 48.776 101.900 # SOURCE3 4 0.1132 - angle_coeff @angle:c2-p2-ca harmonic 49.013 101.950 # SOURCE3 1 - angle_coeff @angle:c2-p2-cl harmonic 54.318 102.720 # SOURCE3 2 - angle_coeff @angle:c2-p2-f harmonic 67.755 103.470 # SOURCE3 2 0.0136 - angle_coeff @angle:c2-p2-hp harmonic 37.280 97.190 # SOURCE3 3 0.0216 - angle_coeff @angle:c2-p2-i harmonic 44.010 101.940 # SOURCE3 2 0.0368 - angle_coeff @angle:c2-p2-n2 harmonic 66.728 99.880 # SOURCE3 1 - angle_coeff @angle:c2-p2-n3 harmonic 64.858 101.800 # SOURCE3 1 - angle_coeff @angle:c2-p2-n4 harmonic 60.347 98.260 # SOURCE3 6 0.1522 - angle_coeff @angle:c2-p2-n harmonic 63.154 103.280 # SOURCE3 4 3.3113 - angle_coeff @angle:c2-p2-na harmonic 62.619 103.990 # SOURCE3 8 1.6834 - angle_coeff @angle:c2-p2-nh harmonic 63.638 105.170 # SOURCE3 8 0.8263 - angle_coeff @angle:c2-p2-no harmonic 64.740 97.970 # SOURCE3 3 0.4175 - angle_coeff @angle:c2-p2-o harmonic 63.763 115.160 # SOURCE3 1 - angle_coeff @angle:c2-p2-oh harmonic 65.278 102.890 # SOURCE3 3 0.8191 - angle_coeff @angle:c2-p2-os harmonic 66.578 102.120 # SOURCE3 4 0.8783 - angle_coeff @angle:c2-p2-p2 harmonic 70.059 99.560 # SOURCE3 1 - angle_coeff @angle:c2-p2-p3 harmonic 61.583 99.270 # SOURCE3 4 1.1590 - angle_coeff @angle:c2-p2-p4 harmonic 61.685 96.940 # SOURCE3 1 - angle_coeff @angle:c2-p2-p5 harmonic 61.450 97.610 # SOURCE3 1 - angle_coeff @angle:c2-p2-s4 harmonic 48.314 95.150 # SOURCE3 1 - angle_coeff @angle:c2-p2-s6 harmonic 48.407 95.510 # SOURCE3 1 - angle_coeff @angle:c2-p2-s harmonic 53.268 105.530 # SOURCE3 1 - angle_coeff @angle:c2-p2-sh harmonic 50.735 101.490 # SOURCE3 3 0.0057 - angle_coeff @angle:c2-p2-ss harmonic 50.746 101.810 # SOURCE3 4 0.5883 - angle_coeff @angle:c3-p2-c3 harmonic 47.191 99.300 # SOURCE3 1 - angle_coeff @angle:c3-p2-n2 harmonic 62.233 100.820 # SOURCE3 1 - angle_coeff @angle:c3-p2-o harmonic 61.561 106.720 # SOURCE3 1 - angle_coeff @angle:c3-p2-os harmonic 62.459 101.340 # SOURCE3 1 - angle_coeff @angle:c3-p2-p2 harmonic 66.273 100.480 # SOURCE3 1 - angle_coeff @angle:c3-p2-s harmonic 50.533 105.680 # SOURCE3 1 - angle_coeff @angle:ca-p2-ca harmonic 47.481 99.700 # SOURCE3 1 - angle_coeff @angle:ca-p2-n2 harmonic 62.575 100.820 # SOURCE3 1 - angle_coeff @angle:ca-p2-n harmonic 64.349 89.970 # SOURCE3 1 - angle_coeff @angle:ca-p2-na harmonic 64.367 89.210 # SOURCE3 1 - angle_coeff @angle:ca-p2-o harmonic 61.891 106.880 # SOURCE3 1 - angle_coeff @angle:ca-p2-s harmonic 50.228 107.930 # SOURCE3 1 - angle_coeff @angle:c-p2-c2 harmonic 49.148 97.300 # SOURCE3 1 - angle_coeff @angle:c-p2-c harmonic 48.369 90.100 # SOURCE3 1 - angle_coeff @angle:ce-p2-o harmonic 62.381 107.440 # SOURCE3 1 - angle_coeff @angle:ce-p2-s harmonic 51.184 105.540 # SOURCE3 1 - angle_coeff @angle:cf-p2-o harmonic 62.381 107.440 # SOURCE3 1 - angle_coeff @angle:cf-p2-s harmonic 51.184 105.540 # SOURCE3 1 - angle_coeff @angle:cl-p2-cl harmonic 58.906 108.700 # SOURCE3 1 - angle_coeff @angle:cl-p2-n2 harmonic 68.360 103.380 # SOURCE3 1 - angle_coeff @angle:cl-p2-o harmonic 66.726 110.570 # SOURCE3 1 - angle_coeff @angle:cl-p2-p2 harmonic 73.823 103.110 # SOURCE3 1 - angle_coeff @angle:cl-p2-s harmonic 55.803 110.110 # SOURCE3 1 - angle_coeff @angle:f-p2-f harmonic 88.550 107.100 # SOURCE3 1 - angle_coeff @angle:f-p2-n2 harmonic 86.735 103.570 # SOURCE3 1 - angle_coeff @angle:f-p2-o harmonic 86.673 110.610 # SOURCE3 1 - angle_coeff @angle:f-p2-p2 harmonic 89.962 103.480 # SOURCE3 1 - angle_coeff @angle:f-p2-s harmonic 66.939 114.710 # SOURCE3 2 5.2794 - angle_coeff @angle:hp-p2-hp harmonic 27.644 98.760 # SOURCE3 1 - angle_coeff @angle:hp-p2-n1 harmonic 46.969 95.180 # SOURCE3 2 1.5708 - angle_coeff @angle:hp-p2-n2 harmonic 48.480 95.540 # SOURCE3 19 4.7352 - angle_coeff @angle:hp-p2-ne harmonic 48.264 100.100 # SOURCE3 14 6.1290 - angle_coeff @angle:hp-p2-nf harmonic 48.264 100.100 # SOURCE3 14 - angle_coeff @angle:hp-p2-o harmonic 48.141 105.580 # SOURCE3 1 - angle_coeff @angle:hp-p2-p2 harmonic 47.796 101.880 # SOURCE3 27 12.9535 - angle_coeff @angle:hp-p2-p4 harmonic 40.954 94.510 # SOURCE3 1 - angle_coeff @angle:hp-p2-p5 harmonic 42.165 89.070 # SOURCE3 1 - angle_coeff @angle:hp-p2-pe harmonic 47.048 97.250 # SOURCE3 16 8.8916 - angle_coeff @angle:hp-p2-pf harmonic 47.048 97.250 # SOURCE3 16 - angle_coeff @angle:hp-p2-s4 harmonic 32.527 89.990 # SOURCE3 1 - angle_coeff @angle:hp-p2-s harmonic 37.377 102.520 # SOURCE3 1 - angle_coeff @angle:hp-p2-s6 harmonic 33.031 88.130 # SOURCE3 1 - angle_coeff @angle:i-p2-i harmonic 47.836 104.160 # SOURCE3 1 - angle_coeff @angle:i-p2-n2 harmonic 55.025 101.770 # SOURCE3 1 - angle_coeff @angle:i-p2-o harmonic 52.674 109.510 # SOURCE3 1 - angle_coeff @angle:i-p2-p2 harmonic 60.877 102.630 # SOURCE3 1 - angle_coeff @angle:i-p2-s harmonic 45.705 110.600 # SOURCE3 1 - angle_coeff @angle:n1-p2-n1 harmonic 87.795 86.220 # HF/6-31G* 1 - angle_coeff @angle:n2-p2-n2 harmonic 86.095 98.000 # SOURCE3 1 - angle_coeff @angle:n2-p2-n3 harmonic 83.297 100.420 # SOURCE3 1 - angle_coeff @angle:n2-p2-n4 harmonic 78.374 93.420 # SOURCE3 1 - angle_coeff @angle:n2-p2-na harmonic 80.458 102.030 # SOURCE3 1 - angle_coeff @angle:n2-p2-nh harmonic 82.457 101.870 # SOURCE3 2 0.8491 - angle_coeff @angle:n2-p2-no harmonic 82.358 98.120 # SOURCE3 1 - angle_coeff @angle:n2-p2-o harmonic 81.674 115.340 # SOURCE3 1 - angle_coeff @angle:n2-p2-oh harmonic 80.728 109.720 # SOURCE3 1 - angle_coeff @angle:n2-p2-os harmonic 85.101 102.290 # SOURCE3 1 - angle_coeff @angle:n2-p2-p3 harmonic 77.520 99.510 # SOURCE3 1 - angle_coeff @angle:n2-p2-p4 harmonic 75.847 101.730 # SOURCE3 1 - angle_coeff @angle:n2-p2-p5 harmonic 79.007 93.680 # SOURCE3 1 - angle_coeff @angle:n2-p2-s4 harmonic 60.003 97.830 # SOURCE3 1 - angle_coeff @angle:n2-p2-s6 harmonic 60.149 98.140 # SOURCE3 1 - angle_coeff @angle:n2-p2-s harmonic 65.491 112.940 # SOURCE3 1 - angle_coeff @angle:n2-p2-sh harmonic 64.416 100.820 # SOURCE3 1 - angle_coeff @angle:n2-p2-ss harmonic 64.240 101.760 # SOURCE3 1 - angle_coeff @angle:n3-p2-n3 harmonic 79.448 106.300 # SOURCE3 1 - angle_coeff @angle:n3-p2-o harmonic 82.859 106.830 # SOURCE3 1 - angle_coeff @angle:n3-p2-p2 harmonic 87.256 100.580 # SOURCE3 1 - angle_coeff @angle:n3-p2-s harmonic 66.611 105.750 # SOURCE3 1 - angle_coeff @angle:n4-p2-n4 harmonic 74.750 88.800 # SOURCE3 1 - angle_coeff @angle:n4-p2-o harmonic 76.313 101.360 # SOURCE3 1 - angle_coeff @angle:n4-p2-p2 harmonic 82.466 96.530 # SOURCE3 1 - angle_coeff @angle:n4-p2-s harmonic 61.808 104.980 # SOURCE3 1 - angle_coeff @angle:na-p2-na harmonic 75.931 106.100 # SOURCE3 1 - angle_coeff @angle:na-p2-o harmonic 80.149 107.460 # SOURCE3 1 - angle_coeff @angle:na-p2-s harmonic 64.498 108.150 # SOURCE3 1 - angle_coeff @angle:ne-p2-o harmonic 85.784 107.710 # SOURCE3 1 - angle_coeff @angle:ne-p2-s harmonic 68.411 105.500 # SOURCE3 1 - angle_coeff @angle:nf-p2-o harmonic 85.784 107.710 # SOURCE3 1 - angle_coeff @angle:nf-p2-s harmonic 68.411 105.500 # SOURCE3 1 - angle_coeff @angle:nh-p2-nh harmonic 79.891 104.000 # SOURCE3 1 - angle_coeff @angle:nh-p2-o harmonic 82.088 108.110 # SOURCE3 2 0.6773 - angle_coeff @angle:nh-p2-p2 harmonic 84.120 107.730 # SOURCE3 3 3.1678 - angle_coeff @angle:nh-p2-s harmonic 65.274 109.620 # SOURCE3 2 1.7725 - angle_coeff @angle:n-p2-n2 harmonic 82.195 98.850 # SOURCE3 1 - angle_coeff @angle:n-p2-o harmonic 81.559 105.080 # SOURCE3 1 - angle_coeff @angle:no-p2-no harmonic 79.425 98.200 # SOURCE3 1 - angle_coeff @angle:no-p2-o harmonic 81.482 104.870 # SOURCE3 1 - angle_coeff @angle:no-p2-p2 harmonic 82.518 108.570 # SOURCE3 3 8.2121 - angle_coeff @angle:no-p2-s harmonic 64.423 109.060 # SOURCE3 2 5.4074 - angle_coeff @angle:n-p2-p2 harmonic 85.198 102.120 # SOURCE3 1 - angle_coeff @angle:n-p2-s harmonic 63.562 112.340 # SOURCE3 1 - angle_coeff @angle:oh-p2-oh harmonic 83.880 100.100 # SOURCE3 1 - angle_coeff @angle:oh-p2-p2 harmonic 85.099 107.820 # SOURCE3 2 2.6708 - angle_coeff @angle:oh-p2-s harmonic 66.041 109.750 # SOURCE3 1 - angle_coeff @angle:o-p2-o harmonic 82.822 119.960 # SOURCE3 1 - angle_coeff @angle:o-p2-oh harmonic 82.704 110.460 # SOURCE3 1 - angle_coeff @angle:o-p2-os harmonic 85.052 108.810 # SOURCE3 1 - angle_coeff @angle:o-p2-p2 harmonic 84.879 114.230 # SOURCE3 1 - angle_coeff @angle:o-p2-p3 harmonic 75.364 106.690 # SOURCE3 1 - angle_coeff @angle:o-p2-p4 harmonic 75.313 104.370 # SOURCE3 1 - angle_coeff @angle:o-p2-p5 harmonic 75.237 104.490 # SOURCE3 1 - angle_coeff @angle:o-p2-pe harmonic 72.675 145.960 # SOURCE3 1 - angle_coeff @angle:o-p2-pf harmonic 72.675 145.960 # SOURCE3 1 - angle_coeff @angle:o-p2-s4 harmonic 57.795 106.590 # SOURCE3 1 - angle_coeff @angle:o-p2-s6 harmonic 58.473 105.040 # SOURCE3 1 - angle_coeff @angle:o-p2-s harmonic 65.598 117.420 # SOURCE3 1 - angle_coeff @angle:o-p2-sh harmonic 62.592 109.600 # SOURCE3 1 - angle_coeff @angle:os-p2-os harmonic 87.712 98.300 # SOURCE3 1 - angle_coeff @angle:os-p2-p2 harmonic 88.869 101.460 # SOURCE3 1 - angle_coeff @angle:o-p2-ss harmonic 62.723 109.600 # SOURCE3 1 - angle_coeff @angle:os-p2-s harmonic 67.319 108.470 # SOURCE3 3 1.7065 - angle_coeff @angle:p2-p2-n2 harmonic 90.057 97.400 # SOURCE3 1 - angle_coeff @angle:p2-p2-p3 harmonic 83.101 101.730 # SOURCE3 1 - angle_coeff @angle:p2-p2-p4 harmonic 82.238 101.980 # SOURCE3 1 - angle_coeff @angle:p2-p2-p5 harmonic 83.299 99.330 # SOURCE3 1 - angle_coeff @angle:p2-p2-s4 harmonic 65.891 95.730 # SOURCE3 1 - angle_coeff @angle:p2-p2-s6 harmonic 66.042 95.950 # SOURCE3 1 - angle_coeff @angle:p2-p2-s harmonic 69.717 111.280 # SOURCE3 1 - angle_coeff @angle:p2-p2-sh harmonic 64.935 113.940 # SOURCE3 3 8.5009 - angle_coeff @angle:p3-p2-p3 harmonic 77.638 101.000 # SOURCE3 1 - angle_coeff @angle:p3-p2-s harmonic 61.492 113.280 # SOURCE3 2 6.7035 - angle_coeff @angle:p4-p2-s harmonic 63.615 103.890 # SOURCE3 1 - angle_coeff @angle:p5-p2-p5 harmonic 81.461 89.400 # SOURCE3 1 - angle_coeff @angle:p5-p2-s harmonic 64.429 101.210 # SOURCE3 1 - angle_coeff @angle:pe-p2-s harmonic 69.635 106.350 # SOURCE3 1 - angle_coeff @angle:pf-p2-s harmonic 69.635 106.350 # SOURCE3 1 - angle_coeff @angle:s4-p2-s4 harmonic 50.406 85.300 # SOURCE3 1 - angle_coeff @angle:s6-p2-s6 harmonic 47.194 98.200 # SOURCE3 1 - angle_coeff @angle:sh-p2-sh harmonic 52.119 98.500 # SOURCE3 1 - angle_coeff @angle:s-p2-s harmonic 55.726 106.600 # SOURCE3 1 - angle_coeff @angle:s-p2-s4 harmonic 49.051 105.290 # SOURCE3 1 - angle_coeff @angle:s-p2-s6 harmonic 48.843 106.930 # SOURCE3 1 - angle_coeff @angle:s-p2-sh harmonic 51.478 110.730 # SOURCE3 2 0.0232 - angle_coeff @angle:s-p2-ss harmonic 50.784 114.140 # SOURCE3 4 5.9223 - angle_coeff @angle:ss-p2-ss harmonic 52.411 97.900 # SOURCE3 1 - angle_coeff @angle:br-p3-br harmonic 51.098 103.540 # SOURCE3 1 - angle_coeff @angle:br-p3-hp harmonic 32.984 96.360 # SOURCE3 4 0.6701 - angle_coeff @angle:c1-p3-c1 harmonic 48.612 100.500 # SOURCE3 1 - angle_coeff @angle:c1-p3-f harmonic 66.318 96.900 # SOURCE2 1 - angle_coeff @angle:c1-p3-hp harmonic 34.779 97.670 # SOURCE3 2 - angle_coeff @angle:c2-p3-c2 harmonic 47.149 101.770 # SOURCE3 3 - angle_coeff @angle:c2-p3-hp harmonic 34.073 97.850 # SOURCE3 4 - angle_coeff @angle:c3-p3-c3 harmonic 47.098 99.350 # SOURCE3_SOURCE5 108 0.9814 - angle_coeff @angle:c3-p3-ca harmonic 46.899 101.940 # SOURCE3 2 - angle_coeff @angle:c3-p3-cl harmonic 54.343 99.890 # SOURCE3 1 - angle_coeff @angle:c3-p3-f harmonic 64.355 97.800 # SOURCE2 1 - angle_coeff @angle:c3-p3-hp harmonic 33.769 97.480 # SOURCE3_SOURCE5 20 0.3444 - angle_coeff @angle:c3-p3-n2 harmonic 61.301 96.550 # SOURCE3 2 - angle_coeff @angle:c3-p3-n3 harmonic 60.308 101.410 # SOURCE3_SOURCE5 22 1.5604 - angle_coeff @angle:c3-p3-n4 harmonic 59.355 96.940 # SOURCE3 6 0.4815 - angle_coeff @angle:c3-p3-n harmonic 59.620 101.770 # SOURCE3 12 2.4449 - angle_coeff @angle:c3-p3-na harmonic 60.213 100.170 # SOURCE3 4 0.0554 - angle_coeff @angle:c3-p3-nh harmonic 59.410 104.500 # SOURCE3 2 - angle_coeff @angle:c3-p3-no harmonic 59.922 96.980 # SOURCE3 2 - angle_coeff @angle:c3-p3-o harmonic 60.035 111.670 # SOURCE3 28 5.3387 - angle_coeff @angle:c3-p3-oh harmonic 62.034 98.210 # SOURCE3 2 - angle_coeff @angle:c3-p3-os harmonic 61.657 99.530 # SOURCE3 3 1.7678 - angle_coeff @angle:c3-p3-p3 harmonic 58.575 99.880 # SOURCE3_SOURCE5 26 1.6230 - angle_coeff @angle:c3-p3-p5 harmonic 58.297 100.900 # SOURCE3 10 2.7070 - angle_coeff @angle:c3-p3-s4 harmonic 47.756 98.880 # SOURCE3 8 6.2235 - angle_coeff @angle:c3-p3-s6 harmonic 47.355 101.180 # SOURCE3 12 6.4536 - angle_coeff @angle:c3-p3-sh harmonic 47.131 98.710 # SOURCE3 2 - angle_coeff @angle:c3-p3-ss harmonic 47.137 99.370 # SOURCE3 2 - angle_coeff @angle:ca-p3-ca harmonic 47.814 99.860 # SOURCE3 1 - angle_coeff @angle:ca-p3-hp harmonic 34.261 97.500 # SOURCE3 2 - angle_coeff @angle:c-p3-c3 harmonic 47.331 97.060 # SOURCE3 3 1.1490 - angle_coeff @angle:c-p3-c harmonic 46.120 100.900 # SOURCE3 1 - angle_coeff @angle:c-p3-hp harmonic 33.554 96.550 # SOURCE3 6 0.5223 - angle_coeff @angle:cl-p3-cl harmonic 62.437 102.820 # SOURCE3 1 - angle_coeff @angle:cl-p3-f harmonic 72.784 99.200 # SOURCE2 1 - angle_coeff @angle:cl-p3-hp harmonic 38.308 96.300 # SOURCE3 3 0.6203 - angle_coeff @angle:c-p3-os harmonic 67.637 81.320 # SOURCE3 1 - angle_coeff @angle:cx-p3-hp harmonic 34.036 95.200 # SOURCE2 1 - angle_coeff @angle:f-p3-f harmonic 90.383 97.400 # SOURCE2 8 1.6636 - angle_coeff @angle:f-p3-hp harmonic 48.664 96.410 # SOURCE3 2 - angle_coeff @angle:f-p3-n3 harmonic 83.292 100.600 # SOURCE2 1 - angle_coeff @angle:f-p3-os harmonic 85.509 99.230 # SOURCE2_SOURCE5 5 0.5316 - angle_coeff @angle:f-p3-p3 harmonic 77.745 97.200 # SOURCE2 1 - angle_coeff @angle:hp-p3-hp harmonic 26.638 95.220 # SOURCE3_SOURCE5 51 2.1059 - angle_coeff @angle:hp-p3-i harmonic 29.813 96.190 # SOURCE3 4 0.6454 - angle_coeff @angle:hp-p3-n1 harmonic 47.221 92.980 # HF/6-31G* 1 - angle_coeff @angle:hp-p3-n2 harmonic 43.917 98.280 # SOURCE3 10 1.8860 - angle_coeff @angle:hp-p3-n3 harmonic 45.466 94.460 # SOURCE3 2 - angle_coeff @angle:hp-p3-n4 harmonic 42.822 93.210 # SOURCE3 2 - angle_coeff @angle:hp-p3-n harmonic 44.516 95.150 # SOURCE3 2 - angle_coeff @angle:hp-p3-na harmonic 44.183 97.270 # SOURCE3 12 0.9318 - angle_coeff @angle:hp-p3-nh harmonic 45.553 94.100 # SOURCE3 2 - angle_coeff @angle:hp-p3-no harmonic 43.557 93.060 # SOURCE3 2 - angle_coeff @angle:hp-p3-o harmonic 48.052 101.020 # SOURCE3 2 - angle_coeff @angle:hp-p3-oh harmonic 46.151 95.950 # SOURCE3 2 - angle_coeff @angle:hp-p3-os harmonic 45.868 97.350 # SOURCE3 6 2.8326 - angle_coeff @angle:hp-p3-p2 harmonic 40.595 99.110 # SOURCE3 16 4.3022 - angle_coeff @angle:hp-p3-p3 harmonic 40.175 95.520 # SOURCE3 4 0.0844 - angle_coeff @angle:hp-p3-p4 harmonic 40.047 95.950 # SOURCE3 6 0.0489 - angle_coeff @angle:hp-p3-p5 harmonic 40.189 95.540 # SOURCE3 2 - angle_coeff @angle:hp-p3-s4 harmonic 33.215 95.490 # SOURCE3 2 - angle_coeff @angle:hp-p3-s6 harmonic 33.822 92.950 # SOURCE3 2 - angle_coeff @angle:hp-p3-sh harmonic 32.748 94.210 # SOURCE3 2 - angle_coeff @angle:hp-p3-ss harmonic 32.846 94.610 # SOURCE3 2 - angle_coeff @angle:i-p3-i harmonic 49.016 105.250 # SOURCE3 1 - angle_coeff @angle:n1-p3-n1 harmonic 86.652 90.440 # HF/6-31G* 1 - angle_coeff @angle:n2-p3-n2 harmonic 76.240 103.460 # SOURCE3 1 - angle_coeff @angle:n3-p3-n3 harmonic 74.122 113.800 # SOURCE3 1 - angle_coeff @angle:n3-p3-o harmonic 80.756 107.100 # SOURCE3 4 - angle_coeff @angle:n3-p3-oh harmonic 80.929 98.360 # SOURCE3 1 - angle_coeff @angle:n4-p3-n4 harmonic 72.570 100.530 # SOURCE3 1 - angle_coeff @angle:na-p3-na harmonic 75.328 106.220 # SOURCE3 1 - angle_coeff @angle:nh-p3-nh harmonic 75.698 109.110 # SOURCE3 1 - angle_coeff @angle:n-p3-n harmonic 75.573 104.580 # SOURCE3 1 - angle_coeff @angle:n-p3-o harmonic 80.307 104.990 # SOURCE3 4 - angle_coeff @angle:no-p3-no harmonic 74.810 98.330 # SOURCE3 1 - angle_coeff @angle:oh-p3-oh harmonic 79.802 104.480 # SOURCE3 1 - angle_coeff @angle:o-p3-o harmonic 81.687 122.180 # SOURCE3 2 7.8556 - angle_coeff @angle:o-p3-p3 harmonic 70.126 116.740 # SOURCE3 14 0.7525 - angle_coeff @angle:o-p3-p5 harmonic 73.068 107.620 # SOURCE3 4 - angle_coeff @angle:o-p3-s4 harmonic 59.257 110.700 # SOURCE3 4 0.7259 - angle_coeff @angle:o-p3-s6 harmonic 60.626 106.660 # SOURCE3 6 3.4017 - angle_coeff @angle:os-p3-os harmonic 81.795 99.760 # SOURCE3_SOURCE5 8 1.2613 - angle_coeff @angle:p2-p3-p2 harmonic 76.665 103.580 # SOURCE3 1 - angle_coeff @angle:p3-p3-p3 harmonic 73.903 105.310 # SOURCE3 4 3.5864 - angle_coeff @angle:p4-p3-p4 harmonic 76.119 99.090 # SOURCE3 1 - angle_coeff @angle:p5-p3-p5 harmonic 76.218 99.100 # SOURCE3 1 - angle_coeff @angle:s4-p3-s4 harmonic 49.282 98.260 # SOURCE3 1 - angle_coeff @angle:s6-p3-s6 harmonic 49.641 97.780 # SOURCE3 1 - angle_coeff @angle:sh-p3-sh harmonic 46.105 107.580 # SOURCE3 1 - angle_coeff @angle:s-p3-s harmonic 42.980 131.320 # SOURCE3 1 - angle_coeff @angle:ss-p3-ss harmonic 45.990 109.240 # SOURCE3 1 - angle_coeff @angle:br-p4-br harmonic 50.850 110.410 # SOURCE3 1 - angle_coeff @angle:br-p4-o harmonic 57.453 124.800 # SOURCE3 1 - angle_coeff @angle:c2-p4-c2 harmonic 46.901 104.210 # SOURCE3 1 - angle_coeff @angle:c2-p4-hp harmonic 34.221 99.500 # SOURCE3 2 - angle_coeff @angle:c2-p4-o harmonic 60.517 113.590 # SOURCE3 1 - angle_coeff @angle:c3-p4-c3 harmonic 46.849 102.550 # SOURCE3 4 0.0192 - angle_coeff @angle:c3-p4-n2 harmonic 60.249 103.170 # SOURCE3 1 - angle_coeff @angle:c3-p4-n3 harmonic 60.876 102.370 # SOURCE3 1 - angle_coeff @angle:c3-p4-n4 harmonic 57.893 99.570 # SOURCE3 1 - angle_coeff @angle:c3-p4-n harmonic 60.075 103.260 # SOURCE3 1 - angle_coeff @angle:c3-p4-na harmonic 58.423 117.670 # SOURCE3 5 19.0404 - angle_coeff @angle:c3-p4-nh harmonic 60.622 102.790 # SOURCE3 1 - angle_coeff @angle:c3-p4-no harmonic 58.960 99.800 # SOURCE3 3 0.2151 - angle_coeff @angle:c3-p4-o harmonic 59.565 115.670 # SOURCE3_SOURCE5 41 1.9882 - angle_coeff @angle:c3-p4-oh harmonic 62.836 98.560 # SOURCE3 2 0.4558 - angle_coeff @angle:c3-p4-os harmonic 63.080 98.010 # SOURCE3 2 0.0931 - angle_coeff @angle:c3-p4-p2 harmonic 56.813 109.270 # SOURCE3 1 - angle_coeff @angle:c3-p4-p3 harmonic 57.663 103.530 # SOURCE3 1 - angle_coeff @angle:c3-p4-p4 harmonic 61.536 102.120 # SOURCE3 1 - angle_coeff @angle:c3-p4-p5 harmonic 57.093 104.150 # SOURCE3 1 - angle_coeff @angle:c3-p4-sh harmonic 47.201 100.170 # SOURCE3 2 0.0815 - angle_coeff @angle:c3-p4-ss harmonic 47.127 101.190 # SOURCE3 1 - angle_coeff @angle:ca-p4-ca harmonic 46.528 107.770 # SOURCE3 1 - angle_coeff @angle:ca-p4-o harmonic 61.439 111.640 # SOURCE3 1 - angle_coeff @angle:cl-p4-cl harmonic 62.229 103.510 # SOURCE3 1 - angle_coeff @angle:cl-p4-o harmonic 66.762 116.530 # SOURCE3 2 - angle_coeff @angle:hp-p4-hp harmonic 27.316 99.210 # SOURCE3 4 6.4572 - angle_coeff @angle:hp-p4-n1 harmonic 45.702 99.910 # HF/6-31G* 1 - angle_coeff @angle:hp-p4-o harmonic 47.223 109.350 # SOURCE3 6 10.8284 - angle_coeff @angle:hp-p4-p3 harmonic 39.333 98.960 # SOURCE3 4 - angle_coeff @angle:hp-p4-s harmonic 30.046 110.240 # SOURCE3 4 4.1081 - angle_coeff @angle:i-p4-i harmonic 51.559 113.220 # SOURCE3 2 6.7916 - angle_coeff @angle:i-p4-o harmonic 59.585 110.220 # SOURCE3 4 9.7726 - angle_coeff @angle:n1-p4-n1 harmonic 81.177 100.610 # HF/6-31G* 1 - angle_coeff @angle:n1-p4-o harmonic 79.782 114.590 # HF/6-31G* 1 - angle_coeff @angle:n2-p4-n2 harmonic 78.358 102.540 # SOURCE3 1 - angle_coeff @angle:n2-p4-o harmonic 76.567 120.280 # SOURCE3 1 - angle_coeff @angle:n3-p4-o harmonic 79.727 113.270 # SOURCE3 1 - angle_coeff @angle:n4-p4-o harmonic 74.226 107.610 # SOURCE3 1 - angle_coeff @angle:na-p4-o harmonic 84.731 110.600 # SOURCE3 5 1.3133 - angle_coeff @angle:nh-p4-nh harmonic 82.137 95.300 # SOURCE3 1 - angle_coeff @angle:nh-p4-o harmonic 78.559 115.860 # SOURCE3 3 3.2712 - angle_coeff @angle:n-p4-o harmonic 77.006 117.990 # SOURCE3 1 - angle_coeff @angle:no-p4-o harmonic 73.956 114.690 # SOURCE3 3 0.1070 - angle_coeff @angle:oh-p4-oh harmonic 85.208 95.710 # SOURCE3 1 - angle_coeff @angle:o-p4-o harmonic 84.013 117.220 # SOURCE3 6 2.7792 - angle_coeff @angle:o-p4-oh harmonic 79.987 117.390 # SOURCE3 4 1.0083 - angle_coeff @angle:o-p4-os harmonic 80.383 116.670 # SOURCE3 4 0.6923 - angle_coeff @angle:o-p4-p2 harmonic 69.856 121.350 # SOURCE3 1 - angle_coeff @angle:o-p4-p3 harmonic 70.923 114.000 # SOURCE3 3 0.6663 - angle_coeff @angle:o-p4-p4 harmonic 75.914 116.430 # SOURCE3 1 - angle_coeff @angle:o-p4-p5 harmonic 71.622 109.760 # SOURCE3 1 - angle_coeff @angle:o-p4-s4 harmonic 54.866 112.190 # SOURCE3 1 - angle_coeff @angle:o-p4-s6 harmonic 54.029 113.890 # SOURCE3 1 - angle_coeff @angle:o-p4-s harmonic 57.277 112.780 # SOURCE3 2 - angle_coeff @angle:o-p4-sh harmonic 56.730 118.090 # SOURCE3 1 - angle_coeff @angle:os-p4-os harmonic 83.473 100.340 # SOURCE3 1 - angle_coeff @angle:o-p4-ss harmonic 57.476 116.140 # SOURCE3 4 1.0636 - angle_coeff @angle:p2-p4-p2 harmonic 73.236 110.710 # SOURCE3 1 - angle_coeff @angle:p3-p4-p3 harmonic 70.664 114.980 # SOURCE3 1 - angle_coeff @angle:p4-p4-p4 harmonic 79.664 107.380 # SOURCE3 1 - angle_coeff @angle:p5-p4-p5 harmonic 72.301 107.780 # SOURCE3 1 - angle_coeff @angle:s4-p4-s4 harmonic 46.168 96.240 # SOURCE3 1 - angle_coeff @angle:s6-p4-s6 harmonic 44.412 102.360 # SOURCE3 1 - angle_coeff @angle:sh-p4-sh harmonic 48.494 98.810 # SOURCE3 1 - angle_coeff @angle:s-p4-s harmonic 46.079 106.300 # SOURCE3 2 25.0119 - angle_coeff @angle:ss-p4-ss harmonic 47.422 104.410 # SOURCE3 1 - angle_coeff @angle:br-p5-br harmonic 51.952 103.380 # SOURCE3 1 - angle_coeff @angle:br-p5-o harmonic 59.322 114.650 # SOURCE3 3 1.0910 - angle_coeff @angle:br-p5-oh harmonic 62.204 102.920 # SOURCE3 4 0.5468 - angle_coeff @angle:c1-p5-c1 harmonic 49.058 102.890 # SOURCE3 1 - angle_coeff @angle:c1-p5-o harmonic 61.836 115.770 # SOURCE3 2 - angle_coeff @angle:c1-p5-oh harmonic 63.769 102.790 # SOURCE3 2 - angle_coeff @angle:c2-p5-c2 harmonic 45.370 106.560 # SOURCE3 1 - angle_coeff @angle:c2-p5-o harmonic 60.781 109.520 # SOURCE4_SOURCE5 15 2.0293 - angle_coeff @angle:c2-p5-oh harmonic 61.672 101.690 # SOURCE3 1 - angle_coeff @angle:c2-p5-os harmonic 63.109 97.120 # SOURCE3_SOURCE5 6 0.9178 - angle_coeff @angle:c3-p5-c3 harmonic 46.061 106.000 # SOURCE3_SOURCE5 107 1.6965 - angle_coeff @angle:c3-p5-hp harmonic 33.063 103.260 # SOURCE4_SOURCE5 20 1.3795 - angle_coeff @angle:c3-p5-n3 harmonic 60.649 104.400 # SOURCE3_SOURCE5 10 1.8148 - angle_coeff @angle:c3-p5-o harmonic 60.550 112.500 # SOURCE3 23 4.4203 - angle_coeff @angle:c3-p5-oh harmonic 61.886 102.690 # SOURCE3_SOURCE5 389 1.5370 - angle_coeff @angle:c3-p5-os harmonic 62.476 100.770 # SOURCE4 51 2.0928 - angle_coeff @angle:c3-p5-p4 harmonic 56.514 106.270 # SOURCE3 1 - angle_coeff @angle:c3-p5-s harmonic 46.672 114.400 # SOURCE3_SOURCE5 36 1.0844 - angle_coeff @angle:c3-p5-ss harmonic 45.854 105.940 # SOURCE3_SOURCE5 24 1.6358 - angle_coeff @angle:ca-p5-ca harmonic 46.780 107.900 # SOURCE3_SOURCE5 5 0.5519 - angle_coeff @angle:ca-p5-o harmonic 61.263 113.980 # SOURCE3 1 - angle_coeff @angle:ca-p5-oh harmonic 63.154 101.770 # SOURCE3 1 - angle_coeff @angle:ca-p5-os harmonic 62.551 103.750 # SOURCE3 1 - angle_coeff @angle:c-p5-c harmonic 45.421 104.160 # SOURCE3 1 - angle_coeff @angle:cl-p5-cl harmonic 62.172 103.700 # SOURCE2 1 - angle_coeff @angle:cl-p5-o harmonic 68.012 112.650 # SOURCE3_SOURCE5 7 1.0635 - angle_coeff @angle:cl-p5-oh harmonic 70.253 102.440 # SOURCE3 2 - angle_coeff @angle:c-p5-o harmonic 60.972 107.100 # SOURCE4_SOURCE5 37 0.4646 - angle_coeff @angle:c-p5-oh harmonic 61.112 102.120 # SOURCE3 1 - angle_coeff @angle:f-p5-f harmonic 92.407 92.220 # SOURCE2_SOURCE5 19 1.3661 - angle_coeff @angle:f-p5-o harmonic 85.135 112.070 # SOURCE4_SOURCE5 15 0.5195 - angle_coeff @angle:f-p5-oh harmonic 85.837 101.980 # SOURCE3 2 - angle_coeff @angle:f-p5-os harmonic 85.720 102.270 # SOURCE4_SOURCE5 16 1.0230 - angle_coeff @angle:f-p5-s harmonic 61.598 117.400 # SOURCE2 1 - angle_coeff @angle:hp-p5-hp harmonic 25.816 100.550 # SOURCE3_SOURCE5 11 0.5508 - angle_coeff @angle:hp-p5-n1 harmonic 46.858 101.320 # HF/6-31G* 1 - angle_coeff @angle:hp-p5-o harmonic 45.433 115.080 # SOURCE3_SOURCE5 27 1.7749 - angle_coeff @angle:hp-p5-oh harmonic 45.976 101.570 # SOURCE3_SOURCE5 16 1.3736 - angle_coeff @angle:hp-p5-s harmonic 31.882 119.200 # SOURCE2 1 - angle_coeff @angle:i-p5-i harmonic 48.013 107.170 # SOURCE3 1 - angle_coeff @angle:i-p5-o harmonic 52.148 115.930 # SOURCE3 3 0.0415 - angle_coeff @angle:i-p5-oh harmonic 55.980 102.260 # SOURCE3 4 1.9577 - angle_coeff @angle:n1-p5-n1 harmonic 86.407 101.550 # HF/6-31G* 1 - angle_coeff @angle:n1-p5-o harmonic 83.757 113.780 # HF/6-31G* 1 - angle_coeff @angle:n2-p5-n2 harmonic 82.960 106.340 # SOURCE3 1 - angle_coeff @angle:n2-p5-o harmonic 82.994 113.530 # SOURCE3 1 - angle_coeff @angle:n2-p5-oh harmonic 84.118 102.400 # SOURCE3 1 - angle_coeff @angle:n3-p5-n3 harmonic 80.585 103.370 # SOURCE4 47 2.1009 - angle_coeff @angle:n3-p5-nh harmonic 80.369 103.840 # SOURCE4_SOURCE5 11 1.8670 - angle_coeff @angle:n3-p5-o harmonic 80.416 114.640 # SOURCE4 76 2.2728 - angle_coeff @angle:n3-p5-oh harmonic 81.248 104.990 # SOURCE3_SOURCE5 18 0.6974 - angle_coeff @angle:n3-p5-os harmonic 82.342 102.230 # SOURCE4_SOURCE5 90 2.1717 - angle_coeff @angle:n3-p5-s harmonic 60.056 116.560 # SOURCE4_SOURCE5 28 0.9342 - angle_coeff @angle:n4-p5-n4 harmonic 73.942 102.200 # SOURCE3 1 - angle_coeff @angle:n4-p5-o harmonic 77.060 109.780 # SOURCE3 5 2.7519 - angle_coeff @angle:n4-p5-oh harmonic 79.407 98.480 # SOURCE3 6 0.4104 - angle_coeff @angle:n4-p5-os harmonic 81.044 94.550 # SOURCE3 2 - angle_coeff @angle:na-p5-na harmonic 76.550 108.570 # SOURCE3 1 - angle_coeff @angle:na-p5-o harmonic 79.422 113.430 # SOURCE3 11 0.8968 - angle_coeff @angle:na-p5-oh harmonic 81.176 102.070 # SOURCE3 16 1.4144 - angle_coeff @angle:na-p5-os harmonic 80.790 103.060 # SOURCE3 4 0.7463 - angle_coeff @angle:nh-p5-nh harmonic 82.064 99.510 # SOURCE3 1 - angle_coeff @angle:nh-p5-o harmonic 80.296 114.860 # SOURCE3_SOURCE5 11 1.6006 - angle_coeff @angle:nh-p5-oh harmonic 82.027 102.910 # SOURCE3_SOURCE5 6 0.9034 - angle_coeff @angle:nh-p5-os harmonic 81.134 105.200 # SOURCE3_SOURCE5 6 2.0688 - angle_coeff @angle:n-p5-n3 harmonic 79.065 104.310 # SOURCE4_SOURCE5 28 1.2397 - angle_coeff @angle:n-p5-n harmonic 78.462 103.090 # SOURCE3 1 - angle_coeff @angle:n-p5-o harmonic 79.797 112.180 # SOURCE4_SOURCE5 14 1.5068 - angle_coeff @angle:n-p5-oh harmonic 80.973 102.440 # SOURCE3 4 0.0999 - angle_coeff @angle:no-p5-no harmonic 76.253 95.680 # SOURCE3 1 - angle_coeff @angle:no-p5-o harmonic 75.912 112.750 # SOURCE3 4 3.3684 - angle_coeff @angle:no-p5-oh harmonic 78.162 101.350 # SOURCE3 2 - angle_coeff @angle:no-p5-os harmonic 78.031 101.700 # SOURCE3 4 0.0565 - angle_coeff @angle:n-p5-os harmonic 81.763 100.480 # SOURCE3 2 - angle_coeff @angle:oh-p5-oh harmonic 83.590 102.690 # SOURCE3_SOURCE5 359 1.1644 - angle_coeff @angle:oh-p5-os harmonic 83.902 101.940 # SOURCE3_SOURCE5 591 1.1251 - angle_coeff @angle:oh-p5-p2 harmonic 75.094 103.530 # SOURCE3 1 - angle_coeff @angle:oh-p5-p3 harmonic 74.007 103.830 # SOURCE3 13 0.4303 - angle_coeff @angle:oh-p5-p4 harmonic 74.032 101.790 # SOURCE3 1 - angle_coeff @angle:oh-p5-p5 harmonic 80.103 100.450 # SOURCE3 1 - angle_coeff @angle:oh-p5-s4 harmonic 61.903 103.240 # SOURCE3 1 - angle_coeff @angle:oh-p5-s6 harmonic 62.438 101.480 # SOURCE3 1 - angle_coeff @angle:oh-p5-s harmonic 62.070 111.300 # SOURCE3_SOURCE5 8 1.1112 - angle_coeff @angle:oh-p5-sh harmonic 61.449 101.410 # SOURCE3 2 - angle_coeff @angle:oh-p5-ss harmonic 59.814 104.090 # SOURCE3_SOURCE5 23 1.4682 - angle_coeff @angle:o-p5-o harmonic 85.510 115.800 # SOURCE3 17 5.7902 - angle_coeff @angle:o-p5-oh harmonic 81.901 115.210 # SOURCE4_SOURCE5 1716 1.3221 - angle_coeff @angle:o-p5-os harmonic 81.819 115.460 # SOURCE3_SOURCE5 843 2.3835 - angle_coeff @angle:o-p5-p2 harmonic 71.892 114.600 # SOURCE3 1 - angle_coeff @angle:o-p5-p3 harmonic 70.584 115.480 # SOURCE3 9 2.1084 - angle_coeff @angle:o-p5-p4 harmonic 70.090 114.660 # SOURCE3 1 - angle_coeff @angle:o-p5-p5 harmonic 76.354 113.440 # SOURCE3 1 - angle_coeff @angle:o-p5-s4 harmonic 60.725 110.230 # SOURCE3 1 - angle_coeff @angle:o-p5-s6 harmonic 60.311 111.750 # SOURCE3 1 - angle_coeff @angle:o-p5-s harmonic 61.702 116.940 # SOURCE3 3 2.9506 - angle_coeff @angle:o-p5-sh harmonic 58.488 114.560 # SOURCE3 3 1.7645 - angle_coeff @angle:os-p5-os harmonic 83.949 101.840 # SOURCE4_SOURCE5 608 1.9896 - angle_coeff @angle:os-p5-p3 harmonic 74.065 103.670 # SOURCE3 2 - angle_coeff @angle:os-p5-p5 harmonic 78.545 104.480 # SOURCE3 1 - angle_coeff @angle:os-p5-s4 harmonic 62.122 102.520 # SOURCE3 1 - angle_coeff @angle:os-p5-s6 harmonic 62.313 101.890 # SOURCE3 1 - angle_coeff @angle:o-p5-ss harmonic 57.641 114.340 # SOURCE3_SOURCE5 37 1.7416 - angle_coeff @angle:os-p5-s harmonic 60.508 117.130 # SOURCE4_SOURCE5 200 0.8203 - angle_coeff @angle:os-p5-sh harmonic 61.258 102.050 # SOURCE3_SOURCE5 7 0.5915 - angle_coeff @angle:os-p5-ss harmonic 60.283 102.480 # SOURCE4_SOURCE5 70 1.4633 - angle_coeff @angle:p2-p5-p2 harmonic 74.412 107.140 # SOURCE3 1 - angle_coeff @angle:p3-p5-p3 harmonic 73.965 105.230 # SOURCE3 3 5.1024 - angle_coeff @angle:p4-p5-p4 harmonic 74.460 101.620 # SOURCE3 1 - angle_coeff @angle:p5-p5-p5 harmonic 76.997 112.720 # SOURCE3 1 - angle_coeff @angle:s6-p5-s6 harmonic 48.731 105.180 # SOURCE3 1 - angle_coeff @angle:sh-p5-sh harmonic 47.889 104.560 # SOURCE3 1 - angle_coeff @angle:sh-p5-ss harmonic 46.903 107.130 # SOURCE3 1 - angle_coeff @angle:s-p5-s harmonic 49.342 114.130 # SOURCE3 1 - angle_coeff @angle:ss-p5-ss harmonic 45.986 109.610 # SOURCE3 1 - angle_coeff @angle:cd-pc-n harmonic 66.016 90.800 # SOURCE3 3 2.3423 - angle_coeff @angle:cd-pc-na harmonic 66.396 90.180 # SOURCE3 81 2.7619 - angle_coeff @angle:cc-pd-n harmonic 66.016 90.800 # SOURCE3 3 - angle_coeff @angle:cc-pd-na harmonic 66.396 90.180 # SOURCE3 81 - angle_coeff @angle:c2-pe-ca harmonic 49.088 101.440 # SOURCE3 3 0.7177 - angle_coeff @angle:c2-pe-ce harmonic 48.888 103.010 # SOURCE3 4 1.4470 - angle_coeff @angle:c2-pe-cg harmonic 51.641 104.030 # SOURCE3 3 3.8740 - angle_coeff @angle:c2-pe-n2 harmonic 69.448 94.140 # SOURCE3 1 - angle_coeff @angle:c2-pe-ne harmonic 64.662 98.700 # SOURCE3 12 5.3383 - angle_coeff @angle:c2-pe-o harmonic 63.086 115.160 # SOURCE3 2 0.0149 - angle_coeff @angle:c2-pe-p2 harmonic 65.232 107.820 # SOURCE3 1 - angle_coeff @angle:c2-pe-pe harmonic 61.668 102.990 # SOURCE3 9 8.2860 - angle_coeff @angle:c2-pe-px harmonic 65.444 97.370 # SOURCE3 4 0.6655 - angle_coeff @angle:c2-pe-py harmonic 65.200 96.710 # SOURCE3 4 1.2755 - angle_coeff @angle:c2-pe-s harmonic 51.862 111.160 # SOURCE3 2 - angle_coeff @angle:c2-pe-sx harmonic 48.622 95.110 # SOURCE3 4 0.2676 - angle_coeff @angle:c2-pe-sy harmonic 47.698 95.560 # SOURCE3 2 0.0462 - angle_coeff @angle:ca-pe-n2 harmonic 63.263 102.030 # SOURCE3 1 - angle_coeff @angle:ca-pe-o harmonic 62.025 106.880 # SOURCE3 2 0.0018 - angle_coeff @angle:ca-pe-p2 harmonic 65.219 100.790 # SOURCE3 1 - angle_coeff @angle:ca-pe-pf harmonic 61.993 99.700 # SOURCE3 2 - angle_coeff @angle:ca-pe-s harmonic 50.574 107.930 # SOURCE3 1 - angle_coeff @angle:c-pe-c2 harmonic 48.762 97.300 # SOURCE3 3 0.0335 - angle_coeff @angle:ce-pe-n2 harmonic 64.000 100.550 # SOURCE3 1 - angle_coeff @angle:ce-pe-o harmonic 62.134 107.440 # SOURCE3 1 - angle_coeff @angle:ce-pe-p2 harmonic 65.808 99.560 # SOURCE3 1 - angle_coeff @angle:ce-pe-s harmonic 51.312 105.540 # SOURCE3 1 - angle_coeff @angle:cg-pe-n2 harmonic 68.416 101.790 # SOURCE3 1 - angle_coeff @angle:cg-pe-o harmonic 66.891 107.620 # SOURCE3 1 - angle_coeff @angle:cg-pe-p2 harmonic 67.155 104.680 # SOURCE3 2 5.1435 - angle_coeff @angle:cg-pe-s harmonic 53.387 108.600 # SOURCE3 4 2.6981 - angle_coeff @angle:n2-pe-n2 harmonic 85.418 108.140 # SOURCE3 1 - angle_coeff @angle:n2-pe-ne harmonic 80.952 106.800 # SOURCE3 6 4.5981 - angle_coeff @angle:n2-pe-o harmonic 83.198 115.390 # SOURCE3 1 - angle_coeff @angle:n2-pe-p2 harmonic 82.679 111.600 # SOURCE3 1 - angle_coeff @angle:n2-pe-pe harmonic 76.187 109.400 # SOURCE3 1 - angle_coeff @angle:n2-pe-px harmonic 78.660 110.300 # SOURCE3 3 6.0548 - angle_coeff @angle:n2-pe-py harmonic 84.653 93.680 # SOURCE3 1 - angle_coeff @angle:n2-pe-s harmonic 66.247 114.840 # SOURCE3 3 3.6512 - angle_coeff @angle:n2-pe-sx harmonic 60.809 97.830 # SOURCE3 1 - angle_coeff @angle:n2-pe-sy harmonic 59.570 98.140 # SOURCE3 1 - angle_coeff @angle:ne-pe-o harmonic 80.037 110.240 # SOURCE3 3 3.8478 - angle_coeff @angle:ne-pe-p2 harmonic 82.546 104.480 # SOURCE3 2 7.1207 - angle_coeff @angle:ne-pe-s harmonic 65.116 109.190 # SOURCE3 5 3.6708 - angle_coeff @angle:o-pe-o harmonic 82.114 119.960 # SOURCE3 1 - angle_coeff @angle:o-pe-p2 harmonic 81.980 114.230 # SOURCE3 1 - angle_coeff @angle:o-pe-pe harmonic 66.057 145.960 # SOURCE3 1 - angle_coeff @angle:o-pe-px harmonic 81.034 104.370 # SOURCE3 1 - angle_coeff @angle:o-pe-py harmonic 80.312 104.490 # SOURCE3 1 - angle_coeff @angle:o-pe-s harmonic 65.783 117.420 # SOURCE3 2 0.0426 - angle_coeff @angle:o-pe-sx harmonic 58.314 106.590 # SOURCE3 1 - angle_coeff @angle:o-pe-sy harmonic 57.621 105.040 # SOURCE3 1 - angle_coeff @angle:p2-pe-pe harmonic 85.030 98.240 # SOURCE3 1 - angle_coeff @angle:p2-pe-px harmonic 83.137 108.280 # SOURCE3 2 6.2959 - angle_coeff @angle:p2-pe-py harmonic 81.676 110.870 # SOURCE3 3 8.1645 - angle_coeff @angle:p2-pe-s harmonic 68.307 111.280 # SOURCE3 1 - angle_coeff @angle:p2-pe-sx harmonic 65.549 95.730 # SOURCE3 1 - angle_coeff @angle:p2-pe-sy harmonic 64.541 95.950 # SOURCE3 1 - angle_coeff @angle:pe-pe-s harmonic 64.452 107.910 # SOURCE3 2 1.5577 - angle_coeff @angle:px-pe-s harmonic 66.458 107.620 # SOURCE3 2 3.7266 - angle_coeff @angle:py-pe-s harmonic 65.679 108.730 # SOURCE3 3 5.3201 - angle_coeff @angle:s-pe-s harmonic 43.414 178.440 # SOURCE3 1 - angle_coeff @angle:s-pe-sx harmonic 48.826 108.320 # SOURCE3 2 3.0318 - angle_coeff @angle:s-pe-sy harmonic 48.370 106.930 # SOURCE3 1 - angle_coeff @angle:c2-pf-ca harmonic 49.088 101.440 # SOURCE3 3 - angle_coeff @angle:c2-pf-cf harmonic 48.888 103.010 # SOURCE3 4 - angle_coeff @angle:c2-pf-ch harmonic 51.641 104.030 # SOURCE3 3 - angle_coeff @angle:c2-pf-n2 harmonic 69.448 94.140 # SOURCE3 1 - angle_coeff @angle:c2-pf-nf harmonic 64.662 98.700 # SOURCE3 12 - angle_coeff @angle:c2-pf-o harmonic 63.086 115.160 # SOURCE3 2 - angle_coeff @angle:c2-pf-p2 harmonic 65.232 107.820 # SOURCE3 1 - angle_coeff @angle:c2-pf-pf harmonic 61.668 102.990 # SOURCE3 9 - angle_coeff @angle:c2-pf-px harmonic 65.444 97.370 # SOURCE3 4 - angle_coeff @angle:c2-pf-py harmonic 65.200 96.710 # SOURCE3 4 - angle_coeff @angle:c2-pf-s harmonic 51.862 111.160 # SOURCE3 2 - angle_coeff @angle:c2-pf-sx harmonic 48.622 95.110 # SOURCE3 4 - angle_coeff @angle:c2-pf-sy harmonic 47.698 95.560 # SOURCE3 2 - angle_coeff @angle:ca-pf-n2 harmonic 63.263 102.030 # SOURCE3 1 - angle_coeff @angle:ca-pf-o harmonic 62.025 106.880 # SOURCE3 2 - angle_coeff @angle:ca-pf-p2 harmonic 65.219 100.790 # SOURCE3 1 - angle_coeff @angle:ca-pf-pe harmonic 61.993 99.700 # SOURCE3 2 - angle_coeff @angle:ca-pf-s harmonic 50.574 107.930 # SOURCE3 1 - angle_coeff @angle:c-pf-c2 harmonic 48.762 97.300 # SOURCE3 3 - angle_coeff @angle:cf-pf-n2 harmonic 64.000 100.550 # SOURCE3 1 - angle_coeff @angle:cf-pf-o harmonic 62.134 107.440 # SOURCE3 1 - angle_coeff @angle:cf-pf-p2 harmonic 65.808 99.560 # SOURCE3 1 - angle_coeff @angle:cf-pf-s harmonic 51.312 105.540 # SOURCE3 1 - angle_coeff @angle:ch-pf-n2 harmonic 68.416 101.790 # SOURCE3 1 - angle_coeff @angle:ch-pf-o harmonic 66.891 107.620 # SOURCE3 1 - angle_coeff @angle:ch-pf-p2 harmonic 67.155 104.680 # SOURCE3 2 - angle_coeff @angle:ch-pf-s harmonic 53.387 108.600 # SOURCE3 4 - angle_coeff @angle:n2-pf-n2 harmonic 85.418 108.140 # SOURCE3 1 - angle_coeff @angle:n2-pf-nf harmonic 80.952 106.800 # SOURCE3 6 - angle_coeff @angle:n2-pf-o harmonic 83.198 115.390 # SOURCE3 1 - angle_coeff @angle:n2-pf-p2 harmonic 82.679 111.600 # SOURCE3 1 - angle_coeff @angle:n2-pf-pf harmonic 76.187 109.400 # SOURCE3 1 - angle_coeff @angle:n2-pf-px harmonic 78.660 110.300 # SOURCE3 3 - angle_coeff @angle:n2-pf-py harmonic 84.653 93.680 # SOURCE3 1 - angle_coeff @angle:n2-pf-s harmonic 66.247 114.840 # SOURCE3 3 - angle_coeff @angle:n2-pf-sx harmonic 60.809 97.830 # SOURCE3 1 - angle_coeff @angle:n2-pf-sy harmonic 59.570 98.140 # SOURCE3 1 - angle_coeff @angle:nf-pf-o harmonic 80.037 110.240 # SOURCE3 3 - angle_coeff @angle:nf-pf-p2 harmonic 82.546 104.480 # SOURCE3 2 - angle_coeff @angle:nf-pf-s harmonic 65.116 109.190 # SOURCE3 5 - angle_coeff @angle:o-pf-o harmonic 82.114 119.960 # SOURCE3 1 - angle_coeff @angle:o-pf-p2 harmonic 81.980 114.230 # SOURCE3 1 - angle_coeff @angle:o-pf-pf harmonic 66.057 145.960 # SOURCE3 1 - angle_coeff @angle:o-pf-px harmonic 81.034 104.370 # SOURCE3 1 - angle_coeff @angle:o-pf-py harmonic 80.312 104.490 # SOURCE3 1 - angle_coeff @angle:o-pf-s harmonic 65.783 117.420 # SOURCE3 2 - angle_coeff @angle:o-pf-sx harmonic 58.314 106.590 # SOURCE3 1 - angle_coeff @angle:o-pf-sy harmonic 57.621 105.040 # SOURCE3 1 - angle_coeff @angle:p2-pf-pf harmonic 85.030 98.240 # SOURCE3 1 - angle_coeff @angle:p2-pf-px harmonic 83.137 108.280 # SOURCE3 2 - angle_coeff @angle:p2-pf-py harmonic 81.676 110.870 # SOURCE3 3 - angle_coeff @angle:p2-pf-s harmonic 68.307 111.280 # SOURCE3 1 - angle_coeff @angle:p2-pf-sx harmonic 65.549 95.730 # SOURCE3 1 - angle_coeff @angle:p2-pf-sy harmonic 64.541 95.950 # SOURCE3 1 - angle_coeff @angle:pf-pf-s harmonic 64.452 107.910 # SOURCE3 2 - angle_coeff @angle:px-pf-s harmonic 66.458 107.620 # SOURCE3 2 - angle_coeff @angle:py-pf-s harmonic 65.679 108.730 # SOURCE3 3 - angle_coeff @angle:s-pf-s harmonic 43.414 178.440 # SOURCE3 1 - angle_coeff @angle:s-pf-sx harmonic 48.826 108.320 # SOURCE3 2 - angle_coeff @angle:s-pf-sy harmonic 48.370 106.930 # SOURCE3 1 - angle_coeff @angle:c3-px-ca harmonic 46.648 104.790 # SOURCE3 1 - angle_coeff @angle:c3-px-ce harmonic 46.683 104.860 # SOURCE3 4 0.6354 - angle_coeff @angle:c3-px-cf harmonic 46.683 104.860 # SOURCE3 4 - angle_coeff @angle:c3-px-ne harmonic 60.976 102.460 # SOURCE3 7 1.8685 - angle_coeff @angle:c3-px-nf harmonic 60.976 102.460 # SOURCE3 7 - angle_coeff @angle:c3-px-o harmonic 60.307 113.790 # SOURCE3_SOURCE5 33 4.2352 - angle_coeff @angle:c3-px-pe harmonic 61.145 105.730 # SOURCE3 10 4.4059 - angle_coeff @angle:c3-px-pf harmonic 61.145 105.730 # SOURCE3 10 - angle_coeff @angle:c3-px-py harmonic 58.192 103.110 # SOURCE3 3 0.8680 - angle_coeff @angle:c3-px-sx harmonic 45.492 99.550 # SOURCE3 1 - angle_coeff @angle:c3-px-sy harmonic 44.530 103.410 # SOURCE3 1 - angle_coeff @angle:ca-px-ca harmonic 46.837 104.150 # SOURCE3 2 3.6168 - angle_coeff @angle:ca-px-o harmonic 62.137 107.500 # SOURCE3 5 5.7355 - angle_coeff @angle:c-px-c3 harmonic 46.307 101.720 # SOURCE3 1 - angle_coeff @angle:ce-px-ce harmonic 46.926 104.210 # SOURCE3 1 - angle_coeff @angle:ce-px-o harmonic 60.493 113.790 # SOURCE3 6 0.3877 - angle_coeff @angle:cf-px-cf harmonic 46.926 104.210 # SOURCE3 1 - angle_coeff @angle:cf-px-o harmonic 60.493 113.790 # SOURCE3 6 - angle_coeff @angle:c-px-o harmonic 58.294 114.470 # SOURCE3 1 - angle_coeff @angle:ne-px-ne harmonic 79.109 103.220 # SOURCE3 2 0.6807 - angle_coeff @angle:ne-px-o harmonic 79.281 114.130 # SOURCE3 11 8.9737 - angle_coeff @angle:nf-px-nf harmonic 79.109 103.220 # SOURCE3 2 - angle_coeff @angle:nf-px-o harmonic 79.281 114.130 # SOURCE3 11 - angle_coeff @angle:o-px-pe harmonic 76.837 116.500 # SOURCE3 12 8.2925 - angle_coeff @angle:o-px-pf harmonic 76.837 116.500 # SOURCE3 12 - angle_coeff @angle:o-px-py harmonic 71.388 114.200 # SOURCE3 5 1.7165 - angle_coeff @angle:o-px-sx harmonic 54.930 112.810 # SOURCE3 3 0.8799 - angle_coeff @angle:o-px-sy harmonic 54.586 113.540 # SOURCE3 3 0.5010 - angle_coeff @angle:pe-px-pe harmonic 79.592 110.710 # SOURCE3 1 - angle_coeff @angle:pf-px-pf harmonic 79.592 110.710 # SOURCE3 1 - angle_coeff @angle:py-px-py harmonic 73.550 107.780 # SOURCE3 1 - angle_coeff @angle:sx-px-sx harmonic 46.354 96.240 # SOURCE3 1 - angle_coeff @angle:sy-px-sy harmonic 44.807 102.360 # SOURCE3 1 - angle_coeff @angle:c3-py-n4 harmonic 57.271 103.830 # SOURCE3 4 - angle_coeff @angle:c3-py-na harmonic 59.344 106.890 # SOURCE3 2 - angle_coeff @angle:c3-py-o harmonic 59.442 116.680 # SOURCE3_SOURCE5 22 1.9051 - angle_coeff @angle:c3-py-oh harmonic 62.641 100.160 # SOURCE3 2 - angle_coeff @angle:c3-py-os harmonic 61.038 105.390 # SOURCE3 1 - angle_coeff @angle:c3-py-px harmonic 57.225 106.270 # SOURCE3 2 - angle_coeff @angle:c3-py-py harmonic 56.530 109.830 # SOURCE3_SOURCE5 16 1.4525 - angle_coeff @angle:c3-py-sx harmonic 43.696 106.360 # SOURCE3 4 - angle_coeff @angle:ca-py-ca harmonic 46.314 107.550 # SOURCE3 1 - angle_coeff @angle:ca-py-o harmonic 60.635 114.330 # SOURCE3_SOURCE5 20 1.3895 - angle_coeff @angle:ca-py-oh harmonic 62.332 102.870 # SOURCE4_SOURCE5 16 1.4519 - angle_coeff @angle:ca-py-os harmonic 62.763 101.360 # SOURCE3_SOURCE5 12 1.6676 - angle_coeff @angle:c-py-c3 harmonic 44.799 110.360 # SOURCE3 1 - angle_coeff @angle:c-py-c harmonic 45.772 104.200 # SOURCE3 1 - angle_coeff @angle:ce-py-ce harmonic 46.806 106.540 # SOURCE3 1 - angle_coeff @angle:ce-py-o harmonic 60.977 114.040 # SOURCE3_SOURCE5 17 2.0725 - angle_coeff @angle:ce-py-oh harmonic 61.997 104.770 # SOURCE3 6 2.1852 - angle_coeff @angle:ce-py-os harmonic 61.932 104.880 # SOURCE3_SOURCE5 7 1.2571 - angle_coeff @angle:cf-py-cf harmonic 46.806 106.540 # SOURCE3 1 - angle_coeff @angle:cf-py-o harmonic 60.977 114.040 # SOURCE3_SOURCE5 12 1.5779 - angle_coeff @angle:cf-py-oh harmonic 61.997 104.770 # SOURCE3 6 - angle_coeff @angle:cf-py-os harmonic 61.932 104.880 # SOURCE3_SOURCE5 7 1.2571 - angle_coeff @angle:c-py-o harmonic 59.457 114.000 # SOURCE3_SOURCE5 17 1.4765 - angle_coeff @angle:c-py-oh harmonic 61.100 103.220 # SOURCE3_SOURCE5 16 1.4543 - angle_coeff @angle:c-py-os harmonic 62.044 100.010 # SOURCE3_SOURCE5 14 3.2269 - angle_coeff @angle:n3-py-ne harmonic 79.409 108.760 # SOURCE4_SOURCE5 30 1.0660 - angle_coeff @angle:n4-py-o harmonic 72.867 115.580 # SOURCE3 4 - angle_coeff @angle:n4-py-py harmonic 98.929 55.100 # SOURCE3 4 - angle_coeff @angle:na-py-o harmonic 76.532 122.400 # SOURCE3 2 - angle_coeff @angle:na-py-py harmonic 105.838 50.880 # SOURCE3 2 - angle_coeff @angle:ne-py-ne harmonic 78.402 118.190 # SOURCE3_SOURCE5 35 1.2083 - angle_coeff @angle:ne-py-o harmonic 82.910 113.210 # SOURCE3 15 3.8894 - angle_coeff @angle:ne-py-oh harmonic 83.005 104.700 # SOURCE3 26 2.7513 - angle_coeff @angle:ne-py-os harmonic 81.559 108.290 # SOURCE3_SOURCE5 23 1.6881 - angle_coeff @angle:nf-py-nf harmonic 78.402 118.190 # SOURCE3_SOURCE5 35 1.2083 - angle_coeff @angle:nf-py-o harmonic 82.910 113.210 # SOURCE3 15 - angle_coeff @angle:nf-py-oh harmonic 83.005 104.700 # SOURCE3 26 - angle_coeff @angle:nf-py-os harmonic 81.559 108.290 # SOURCE3_SOURCE5 23 1.6881 - angle_coeff @angle:oh-py-oh harmonic 83.937 101.680 # SOURCE3_SOURCE5 49 1.9218 - angle_coeff @angle:oh-py-pe harmonic 79.277 104.840 # SOURCE3 22 2.0337 - angle_coeff @angle:oh-py-pf harmonic 79.277 104.840 # SOURCE3 22 - angle_coeff @angle:oh-py-px harmonic 74.246 104.300 # SOURCE3 8 1.2772 - angle_coeff @angle:oh-py-py harmonic 76.047 100.450 # SOURCE3 6 - angle_coeff @angle:oh-py-sx harmonic 57.417 100.940 # SOURCE3 4 - angle_coeff @angle:oh-py-sy harmonic 59.053 101.470 # SOURCE3 6 0.2490 - angle_coeff @angle:o-py-oh harmonic 81.623 115.830 # SOURCE3_SOURCE5 105 1.8918 - angle_coeff @angle:o-py-os harmonic 81.496 115.990 # SOURCE3_SOURCE5 47 1.2146 - angle_coeff @angle:o-py-pe harmonic 76.936 114.560 # SOURCE3 12 3.6114 - angle_coeff @angle:o-py-pf harmonic 76.936 114.560 # SOURCE3 12 - angle_coeff @angle:o-py-px harmonic 72.318 111.370 # SOURCE3 5 0.3803 - angle_coeff @angle:o-py-py harmonic 69.944 120.430 # SOURCE3 16 6.0629 - angle_coeff @angle:os-py-os harmonic 83.760 101.820 # SOURCE3_SOURCE5 27 1.5502 - angle_coeff @angle:os-py-py harmonic 74.513 104.590 # SOURCE3_SOURCE5 5 0.4023 - angle_coeff @angle:os-py-sx harmonic 56.596 103.860 # SOURCE3 2 - angle_coeff @angle:os-py-sy harmonic 58.853 102.120 # SOURCE3 2 - angle_coeff @angle:o-py-sx harmonic 53.190 118.560 # SOURCE3 7 6.2976 - angle_coeff @angle:o-py-sy harmonic 56.689 111.710 # SOURCE3 5 1.1937 - angle_coeff @angle:pe-py-pe harmonic 80.108 107.140 # SOURCE3 1 - angle_coeff @angle:pf-py-pf harmonic 80.108 107.140 # SOURCE3 1 - angle_coeff @angle:py-py-py harmonic 72.354 112.700 # SOURCE3 1 - angle_coeff @angle:py-py-sx harmonic 75.004 61.540 # SOURCE3 4 - angle_coeff @angle:sy-py-sy harmonic 45.561 105.170 # SOURCE3 1 - angle_coeff @angle:c1-s2-o harmonic 94.269 117.250 # SOURCE3 1 - angle_coeff @angle:c2-s2-n2 harmonic 98.098 110.840 # SOURCE3 1 - angle_coeff @angle:c2-s2-o harmonic 94.864 114.700 # SOURCE2 1 - angle_coeff @angle:cl-s2-n1 harmonic 92.974 117.700 # SOURCE2 1 - angle_coeff @angle:f-s2-n1 harmonic 122.911 116.900 # SOURCE2 1 - angle_coeff @angle:n1-s2-o harmonic 127.997 108.460 # HF/6-31G* 1 - angle_coeff @angle:n2-s2-o harmonic 117.918 121.200 # SOURCE2 2 0.8000 - angle_coeff @angle:o-s2-o harmonic 118.448 116.170 # SOURCE3 1 - angle_coeff @angle:o-s2-s harmonic 91.358 118.300 # SOURCE2 1 - angle_coeff @angle:s-s2-s harmonic 74.776 115.040 # SOURCE3 1 - angle_coeff @angle:br-s4-br harmonic 74.689 98.020 # SOURCE3 1 - angle_coeff @angle:br-s4-c3 harmonic 72.437 92.980 # SOURCE3 1 - angle_coeff @angle:br-s4-o harmonic 84.014 112.070 # SOURCE3 1 - angle_coeff @angle:c1-s4-c1 harmonic 77.086 93.550 # SOURCE3 1 - angle_coeff @angle:c1-s4-o harmonic 94.436 110.360 # SOURCE3 2 - angle_coeff @angle:c2-s4-c2 harmonic 73.133 102.290 # SOURCE3 1 - angle_coeff @angle:c2-s4-c3 harmonic 74.359 94.950 # SOURCE3 1 - angle_coeff @angle:c2-s4-o harmonic 95.340 107.090 # SOURCE3 1 - angle_coeff @angle:c3-s4-c3 harmonic 72.538 96.120 # SOURCE3_SOURCE5 72 1.2506 - angle_coeff @angle:c3-s4-ca harmonic 73.801 95.000 # SOURCE3 1 - angle_coeff @angle:c3-s4-f harmonic 99.956 91.700 # SOURCE3 1 - angle_coeff @angle:c3-s4-hs harmonic 53.159 90.600 # SOURCE3 1 - angle_coeff @angle:c3-s4-i harmonic 64.204 90.530 # SOURCE3 1 - angle_coeff @angle:c3-s4-n2 harmonic 98.749 90.590 # SOURCE3 1 - angle_coeff @angle:c3-s4-n3 harmonic 92.849 95.770 # SOURCE3_SOURCE5 10 1.8721 - angle_coeff @angle:c3-s4-n harmonic 92.379 96.070 # SOURCE3 4 1.0354 - angle_coeff @angle:c3-s4-n4 harmonic 88.918 92.470 # SOURCE3 1 - angle_coeff @angle:c3-s4-na harmonic 93.247 93.070 # SOURCE3 10 1.8813 - angle_coeff @angle:c3-s4-nh harmonic 92.347 97.080 # SOURCE3 1 - angle_coeff @angle:c3-s4-no harmonic 89.712 89.530 # SOURCE3 1 - angle_coeff @angle:c3-s4-o harmonic 92.851 106.710 # SOURCE3_SOURCE5 233 1.1391 - angle_coeff @angle:c3-s4-oh harmonic 97.024 90.280 # SOURCE4_SOURCE5 21 0.2709 - angle_coeff @angle:c3-s4-os harmonic 97.226 90.060 # SOURCE3 4 0.4484 - angle_coeff @angle:c3-s4-p2 harmonic 91.018 94.370 # SOURCE3 1 - angle_coeff @angle:c3-s4-p3 harmonic 93.042 96.540 # SOURCE3 4 1.3634 - angle_coeff @angle:c3-s4-p4 harmonic 87.791 97.400 # SOURCE3 1 - angle_coeff @angle:c3-s4-p5 harmonic 93.163 99.180 # SOURCE3 1 - angle_coeff @angle:c3-s4-s4 harmonic 75.465 89.500 # SOURCE3 1 - angle_coeff @angle:c3-s4-s harmonic 71.946 98.720 # SOURCE3 2 0.0185 - angle_coeff @angle:c3-s4-s6 harmonic 72.311 97.480 # SOURCE3 1 - angle_coeff @angle:c3-s4-sh harmonic 71.328 94.660 # SOURCE3 1 - angle_coeff @angle:c3-s4-ss harmonic 71.131 95.310 # SOURCE3 3 1.4101 - angle_coeff @angle:ca-s4-ca harmonic 74.616 95.210 # SOURCE3 1 - angle_coeff @angle:ca-s4-o harmonic 94.489 106.630 # SOURCE3 1 - angle_coeff @angle:c-s4-c3 harmonic 72.142 95.070 # SOURCE3 1 - angle_coeff @angle:c-s4-c harmonic 74.707 86.830 # SOURCE3 1 - angle_coeff @angle:cl-s4-cl harmonic 92.643 97.680 # SOURCE3 1 - angle_coeff @angle:cl-s4-o harmonic 100.538 108.340 # SOURCE3 2 - angle_coeff @angle:c-s4-o harmonic 91.597 106.170 # SOURCE3 1 - angle_coeff @angle:cx-s4-cx harmonic 102.278 48.800 # SOURCE2 1 - angle_coeff @angle:cx-s4-o harmonic 91.767 110.000 # SOURCE2 1 - angle_coeff @angle:f-s4-f harmonic 137.119 92.710 # SOURCE2 3 0.1490 - angle_coeff @angle:f-s4-o harmonic 129.265 106.810 # SOURCE2 2 0.0100 - angle_coeff @angle:f-s4-s harmonic 90.806 107.500 # SOURCE2 1 - angle_coeff @angle:hs-s4-hs harmonic 42.707 87.000 # SOURCE3 2 0.0202 - angle_coeff @angle:hs-s4-n1 harmonic 72.280 90.510 # HF/6-31G* 1 - angle_coeff @angle:hs-s4-o harmonic 69.666 110.270 # SOURCE3 5 0.1908 - angle_coeff @angle:i-s4-i harmonic 68.021 97.290 # SOURCE3 1 - angle_coeff @angle:i-s4-o harmonic 69.889 113.910 # SOURCE3 1 - angle_coeff @angle:n1-s4-n1 harmonic 127.594 94.020 # HF/6-31G* 1 - angle_coeff @angle:n1-s4-o harmonic 122.838 110.090 # HF/6-31G* 1 - angle_coeff @angle:n2-s4-n2 harmonic 133.526 90.170 # SOURCE3 1 - angle_coeff @angle:n2-s4-o harmonic 126.113 107.570 # SOURCE3 1 - angle_coeff @angle:n3-s4-n3 harmonic 121.849 91.190 # SOURCE3 1 - angle_coeff @angle:n3-s4-o harmonic 117.831 110.430 # SOURCE3_SOURCE5 13 1.9165 - angle_coeff @angle:n4-s4-n4 harmonic 106.426 94.610 # SOURCE3 1 - angle_coeff @angle:n4-s4-o harmonic 110.589 104.910 # SOURCE3 3 0.4370 - angle_coeff @angle:na-s4-na harmonic 112.128 103.100 # SOURCE3 1 - angle_coeff @angle:na-s4-o harmonic 116.397 109.750 # SOURCE3 10 2.6919 - angle_coeff @angle:nh-s4-nh harmonic 121.527 92.240 # SOURCE3 1 - angle_coeff @angle:nh-s4-o harmonic 119.657 107.540 # SOURCE3 3 0.0401 - angle_coeff @angle:n-s4-n harmonic 120.832 91.300 # SOURCE3 1 - angle_coeff @angle:n-s4-o harmonic 118.814 107.440 # SOURCE3_SOURCE5 9 1.2433 - angle_coeff @angle:no-s4-no harmonic 111.990 83.400 # SOURCE3 1 - angle_coeff @angle:no-s4-o harmonic 110.173 103.580 # SOURCE3 3 1.5109 - angle_coeff @angle:oh-s4-oh harmonic 120.174 100.340 # SOURCE3 1 - angle_coeff @angle:o-s4-o harmonic 127.045 114.110 # SOURCE3_SOURCE5 14 2.6371 - angle_coeff @angle:o-s4-oh harmonic 120.725 110.100 # SOURCE4_SOURCE5 30 0.8834 - angle_coeff @angle:o-s4-os harmonic 121.937 108.220 # SOURCE3_SOURCE5 19 1.5128 - angle_coeff @angle:o-s4-p2 harmonic 110.606 106.770 # SOURCE3 1 - angle_coeff @angle:o-s4-p3 harmonic 115.784 106.510 # SOURCE3 8 4.0943 - angle_coeff @angle:o-s4-p4 harmonic 109.471 103.360 # SOURCE3 1 - angle_coeff @angle:o-s4-p5 harmonic 123.827 96.950 # SOURCE3 1 - angle_coeff @angle:o-s4-s4 harmonic 91.337 104.550 # SOURCE3 1 - angle_coeff @angle:o-s4-s harmonic 88.312 112.220 # SOURCE3 4 2.8682 - angle_coeff @angle:o-s4-s6 harmonic 92.094 102.840 # SOURCE3 1 - angle_coeff @angle:o-s4-sh harmonic 86.714 107.510 # SOURCE3 3 0.7511 - angle_coeff @angle:os-s4-os harmonic 124.379 94.070 # SOURCE3_SOURCE5 7 2.3843 - angle_coeff @angle:o-s4-ss harmonic 86.001 109.490 # SOURCE3 5 1.8509 - angle_coeff @angle:p2-s4-p2 harmonic 118.888 92.620 # SOURCE3 1 - angle_coeff @angle:p3-s4-p3 harmonic 122.725 95.710 # SOURCE3 2 1.2239 - angle_coeff @angle:p5-s4-p5 harmonic 126.784 93.860 # SOURCE3 1 - angle_coeff @angle:s4-s4-s4 harmonic 77.030 90.170 # SOURCE3 1 - angle_coeff @angle:s4-s4-s6 harmonic 77.030 90.170 # SOURCE3 1 - angle_coeff @angle:s6-s4-s6 harmonic 75.638 93.520 # SOURCE3 1 - angle_coeff @angle:sh-s4-sh harmonic 69.229 102.760 # SOURCE3 1 - angle_coeff @angle:sh-s4-ss harmonic 69.301 102.640 # SOURCE3 1 - angle_coeff @angle:s-s4-s harmonic 70.495 108.080 # SOURCE3 1 - angle_coeff @angle:ss-s4-ss harmonic 71.889 95.470 # SOURCE3 1 - angle_coeff @angle:br-s6-br harmonic 77.581 101.570 # SOURCE3 1 - angle_coeff @angle:br-s6-c3 harmonic 73.519 98.990 # SOURCE3 1 - angle_coeff @angle:br-s6-f harmonic 94.581 100.600 # SOURCE2 1 - angle_coeff @angle:br-s6-o harmonic 90.691 107.580 # SOURCE3 6 0.3000 - angle_coeff @angle:c1-s6-c1 harmonic 75.601 99.990 # SOURCE3 1 - angle_coeff @angle:c1-s6-o harmonic 97.406 107.980 # SOURCE3_SOURCE5 7 0.4450 - angle_coeff @angle:c2-s6-c2 harmonic 72.969 102.750 # SOURCE3 1 - angle_coeff @angle:c2-s6-c3 harmonic 71.521 104.050 # SOURCE3 1 - angle_coeff @angle:c2-s6-o harmonic 96.507 106.580 # SOURCE3 1 - angle_coeff @angle:c3-s6-c3 harmonic 70.681 103.830 # SOURCE3_SOURCE5 74 2.0698 - angle_coeff @angle:c3-s6-ca harmonic 71.693 103.170 # SOURCE3 1 - angle_coeff @angle:c3-s6-cy harmonic 73.114 94.680 # SOURCE4_SOURCE5 19 0.4776 - angle_coeff @angle:c3-s6-f harmonic 98.119 95.900 # SOURCE3_SOURCE5 9 2.4171 - angle_coeff @angle:c3-s6-hs harmonic 51.078 100.620 # SOURCE3 1 - angle_coeff @angle:c3-s6-i harmonic 61.761 97.740 # SOURCE3 1 - angle_coeff @angle:c3-s6-n2 harmonic 90.421 112.480 # SOURCE4_SOURCE5 27 1.7086 - angle_coeff @angle:c3-s6-n3 harmonic 92.504 101.970 # SOURCE4_SOURCE5 162 1.1030 - angle_coeff @angle:c3-s6-n harmonic 90.797 103.440 # SOURCE3_SOURCE5 15 0.8616 - angle_coeff @angle:c3-s6-n4 harmonic 87.728 99.400 # SOURCE3 3 0.4695 - angle_coeff @angle:c3-s6-na harmonic 90.979 102.810 # SOURCE3 10 3.1256 - angle_coeff @angle:c3-s6-nh harmonic 90.894 104.320 # SOURCE4_SOURCE5 92 1.5234 - angle_coeff @angle:c3-s6-no harmonic 86.016 99.570 # SOURCE3 1 - angle_coeff @angle:c3-s6-o harmonic 93.703 108.610 # SOURCE3_SOURCE5 1062 1.0758 - angle_coeff @angle:c3-s6-oh harmonic 94.842 98.740 # SOURCE4_SOURCE5 121 0.7363 - angle_coeff @angle:c3-s6-os harmonic 96.240 96.420 # SOURCE4_SOURCE5 70 0.5868 - angle_coeff @angle:c3-s6-p2 harmonic 86.273 106.470 # SOURCE3 1 - angle_coeff @angle:c3-s6-p3 harmonic 90.571 103.400 # SOURCE3 3 0.8516 - angle_coeff @angle:c3-s6-p4 harmonic 84.641 104.120 # SOURCE3 1 - angle_coeff @angle:c3-s6-p5 harmonic 91.629 103.460 # SOURCE3 1 - angle_coeff @angle:c3-s6-s4 harmonic 72.386 98.100 # SOURCE3 1 - angle_coeff @angle:c3-s6-s harmonic 71.088 104.500 # SOURCE3 1 - angle_coeff @angle:c3-s6-s6 harmonic 71.006 101.950 # SOURCE3 1 - angle_coeff @angle:c3-s6-sh harmonic 70.399 101.840 # SOURCE3 1 - angle_coeff @angle:c3-s6-ss harmonic 69.952 102.470 # SOURCE3 3 1.7451 - angle_coeff @angle:ca-s6-ca harmonic 72.567 103.080 # SOURCE3 1 - angle_coeff @angle:ca-s6-o harmonic 97.373 104.090 # SOURCE4_SOURCE5 137 0.5743 - angle_coeff @angle:c-s6-c3 harmonic 70.322 101.240 # SOURCE3 1 - angle_coeff @angle:c-s6-c harmonic 69.677 99.820 # SOURCE3 1 - angle_coeff @angle:cc-s6-o harmonic 95.603 103.760 # SOURCE4_SOURCE5 24 0.8201 - angle_coeff @angle:cl-s6-cl harmonic 90.995 101.250 # SOURCE3 1 - angle_coeff @angle:cl-s6-f harmonic 105.577 99.000 # SOURCE2 1 - angle_coeff @angle:cl-s6-o harmonic 101.239 107.520 # SOURCE3_SOURCE5 6 0.2106 - angle_coeff @angle:c-s6-o harmonic 91.492 107.970 # SOURCE3 1 - angle_coeff @angle:c-s6-os harmonic 91.455 102.120 # SOURCE3 1 - angle_coeff @angle:cx-s6-cx harmonic 101.683 54.700 # SOURCE2 1 - angle_coeff @angle:cy-s6-o harmonic 91.172 110.520 # SOURCE4_SOURCE5 71 0.9427 - angle_coeff @angle:f-s6-f harmonic 137.577 89.710 # SOURCE2_SOURCE5 22 1.8574 - angle_coeff @angle:f-s6-o harmonic 130.197 106.540 # SOURCE3_SOURCE5 7 0.0793 - angle_coeff @angle:hs-s6-hs harmonic 40.502 99.020 # SOURCE3 2 0.0595 - angle_coeff @angle:hs-s6-n1 harmonic 77.206 97.270 # HF/6-31G* 1 - angle_coeff @angle:hs-s6-o harmonic 72.305 107.680 # SOURCE3_SOURCE5 17 0.0882 - angle_coeff @angle:i-s6-i harmonic 67.346 99.250 # SOURCE3 1 - angle_coeff @angle:i-s6-o harmonic 70.931 108.820 # SOURCE3_SOURCE5 6 0.6545 - angle_coeff @angle:n1-s6-n1 harmonic 147.507 95.520 # HF/6-31G* 1 - angle_coeff @angle:n1-s6-o harmonic 137.179 107.520 # HF/6-31G* 1 - angle_coeff @angle:n2-s6-n2 harmonic 132.302 98.610 # SOURCE3 1 - angle_coeff @angle:n2-s6-o harmonic 124.131 119.100 # SOURCE3_SOURCE5 11 3.0533 - angle_coeff @angle:n2-s6-oh harmonic 123.655 106.960 # SOURCE3 2 - angle_coeff @angle:n2-s6-os harmonic 126.381 103.250 # SOURCE3 1 - angle_coeff @angle:n3-s6-n3 harmonic 123.034 98.440 # SOURCE4_SOURCE5 16 0.3984 - angle_coeff @angle:n3-s6-o harmonic 124.794 107.430 # SOURCE3_SOURCE5 319 1.1452 - angle_coeff @angle:n3-s6-os harmonic 124.070 99.660 # SOURCE4_SOURCE5 27 0.8063 - angle_coeff @angle:n4-s6-n4 harmonic 105.682 101.850 # SOURCE3 1 - angle_coeff @angle:n4-s6-o harmonic 115.123 102.920 # SOURCE3 10 1.5434 - angle_coeff @angle:na-s6-na harmonic 119.677 98.040 # SOURCE3 1 - angle_coeff @angle:na-s6-o harmonic 123.180 105.820 # SOURCE3_SOURCE5 31 0.6987 - angle_coeff @angle:nh-s6-nh harmonic 123.669 94.560 # SOURCE3 1 - angle_coeff @angle:nh-s6-o harmonic 123.651 107.210 # SOURCE3_SOURCE5 106 1.3795 - angle_coeff @angle:n-s6-n harmonic 116.385 104.160 # SOURCE3 1 - angle_coeff @angle:n-s6-o harmonic 122.694 107.020 # SOURCE3_SOURCE5 63 1.7044 - angle_coeff @angle:no-s6-no harmonic 107.924 91.630 # SOURCE3 1 - angle_coeff @angle:no-s6-o harmonic 109.649 107.430 # SOURCE3 6 1.5494 - angle_coeff @angle:n-s6-os harmonic 122.468 99.230 # SOURCE4_SOURCE5 10 0.9794 - angle_coeff @angle:oh-s6-oh harmonic 124.674 100.340 # SOURCE3 6 0.0076 - angle_coeff @angle:oh-s6-os harmonic 127.394 96.810 # SOURCE4_SOURCE5 74 0.8201 - angle_coeff @angle:oh-s6-p2 harmonic 108.695 109.670 # SOURCE3 2 - angle_coeff @angle:o-s6-o harmonic 128.200 120.050 # SOURCE4_SOURCE5 971 1.8153 - angle_coeff @angle:o-s6-oh harmonic 126.323 108.050 # SOURCE3_SOURCE5 306 0.8954 - angle_coeff @angle:o-s6-os harmonic 126.629 108.560 # SOURCE3_SOURCE5 346 1.4469 - angle_coeff @angle:o-s6-p2 harmonic 111.304 106.610 # SOURCE3 1 - angle_coeff @angle:o-s6-p3 harmonic 116.333 107.070 # SOURCE3 22 1.0550 - angle_coeff @angle:o-s6-p4 harmonic 107.389 105.670 # SOURCE3 1 - angle_coeff @angle:o-s6-p5 harmonic 118.512 106.640 # SOURCE3 1 - angle_coeff @angle:o-s6-s4 harmonic 90.199 107.850 # SOURCE3 1 - angle_coeff @angle:o-s6-s harmonic 90.887 110.290 # SOURCE3 6 2.2405 - angle_coeff @angle:o-s6-s6 harmonic 90.953 106.070 # SOURCE3 1 - angle_coeff @angle:o-s6-sh harmonic 89.506 106.810 # SOURCE3 6 0.6292 - angle_coeff @angle:os-s6-os harmonic 126.643 98.700 # SOURCE3 1 - angle_coeff @angle:o-s6-ss harmonic 88.847 107.430 # SOURCE3 10 1.1423 - angle_coeff @angle:p3-s6-p3 harmonic 114.939 110.170 # SOURCE3 4 5.3678 - angle_coeff @angle:p5-s6-p5 harmonic 120.162 104.490 # SOURCE3 1 - angle_coeff @angle:s4-s6-s4 harmonic 72.429 101.990 # SOURCE3 1 - angle_coeff @angle:s4-s6-s6 harmonic 77.030 90.170 # SOURCE3 1 - angle_coeff @angle:s6-s6-s6 harmonic 71.972 103.290 # SOURCE3 1 - angle_coeff @angle:sh-s6-sh harmonic 69.961 106.430 # SOURCE3 1 - angle_coeff @angle:sh-s6-ss harmonic 71.071 102.640 # SOURCE3 1 - angle_coeff @angle:s-s6-s harmonic 71.394 109.340 # SOURCE3 1 - angle_coeff @angle:ss-s6-ss harmonic 71.189 101.820 # SOURCE3 1 - angle_coeff @angle:br-sh-hs harmonic 49.791 95.640 # SOURCE3 1 - angle_coeff @angle:c1-sh-hs harmonic 55.580 95.990 # calculated_based_on_C#C-SH 0 - angle_coeff @angle:c2-sh-hs harmonic 52.778 96.790 # SOURCE4_SOURCE5 12 0.5703 - angle_coeff @angle:c3-sh-hs harmonic 51.361 96.400 # SOURCE3_SOURCE5 191 0.6428 - angle_coeff @angle:ca-sh-hs harmonic 53.161 95.500 # SOURCE4_SOURCE5 44 0.8350 - angle_coeff @angle:cc-sh-hs harmonic 53.591 95.010 # SOURCE4_SOURCE5 23 1.3099 - angle_coeff @angle:c-sh-hs harmonic 53.042 94.470 # SOURCE3_SOURCE5 41 0.9733 - angle_coeff @angle:f-sh-hs harmonic 71.420 96.500 # SOURCE3 1 - angle_coeff @angle:hs-sh-hs harmonic 42.155 93.000 # SOURCE3_SOURCE5 3 0.4777 - angle_coeff @angle:hs-sh-i harmonic 44.148 96.440 # SOURCE3 1 - angle_coeff @angle:hs-sh-n1 harmonic 72.794 93.510 # HF/6-31G* 1 - angle_coeff @angle:hs-sh-n2 harmonic 67.814 95.820 # SOURCE3 5 3.1495 - angle_coeff @angle:hs-sh-n harmonic 68.213 95.590 # SOURCE3 4 3.9065 - angle_coeff @angle:hs-sh-n3 harmonic 67.725 95.980 # SOURCE3 3 1.1735 - angle_coeff @angle:hs-sh-n4 harmonic 66.458 93.130 # SOURCE3 3 0.1675 - angle_coeff @angle:hs-sh-na harmonic 67.804 97.380 # SOURCE3 9 1.0223 - angle_coeff @angle:hs-sh-nh harmonic 66.944 101.110 # SOURCE3 1 - angle_coeff @angle:hs-sh-no harmonic 66.751 92.930 # SOURCE3 1 - angle_coeff @angle:hs-sh-o harmonic 67.503 109.230 # SOURCE3 2 0.0068 - angle_coeff @angle:hs-sh-oh harmonic 68.281 98.640 # SOURCE3 2 0.0605 - angle_coeff @angle:hs-sh-os harmonic 69.115 98.150 # SOURCE3 3 0.1661 - angle_coeff @angle:hs-sh-p2 harmonic 66.084 99.120 # SOURCE3 10 5.4110 - angle_coeff @angle:hs-sh-p3 harmonic 62.144 95.810 # SOURCE3 3 0.4396 - angle_coeff @angle:hs-sh-p4 harmonic 63.188 94.220 # SOURCE3 4 0.7605 - angle_coeff @angle:hs-sh-p5 harmonic 64.112 94.520 # SOURCE3 3 0.5589 - angle_coeff @angle:hs-sh-s harmonic 47.237 102.870 # SOURCE3 2 - angle_coeff @angle:hs-sh-s4 harmonic 48.513 92.160 # SOURCE3 3 1.6519 - angle_coeff @angle:hs-sh-s6 harmonic 49.509 93.830 # SOURCE3 3 1.2561 - angle_coeff @angle:hs-sh-sh harmonic 49.372 99.070 # SOURCE3 2 - angle_coeff @angle:hs-sh-ss harmonic 49.131 99.170 # SOURCE3 3 0.2457 - angle_coeff @angle:br-ss-br harmonic 77.455 102.920 # SOURCE3 1 - angle_coeff @angle:br-ss-c3 harmonic 73.438 99.030 # SOURCE3 1 - angle_coeff @angle:c1-ss-c1 harmonic 77.701 98.300 # SOURCE2 1 - angle_coeff @angle:c1-ss-c3 harmonic 72.838 101.860 # SOURCE2_SOURCE5 24 1.0923 - angle_coeff @angle:c2-ss-c2 harmonic 75.153 99.560 # SOURCE3 1 - angle_coeff @angle:c2-ss-c3 harmonic 72.568 100.370 # SOURCE4 100 2.3280 - angle_coeff @angle:c2-ss-cy harmonic 76.860 88.910 # SOURCE4_SOURCE5 51 0.4794 - angle_coeff @angle:c2-ss-n2 harmonic 92.922 106.760 # SOURCE3 1 - angle_coeff @angle:c2-ss-na harmonic 93.759 100.510 # SOURCE3 6 6.9702 - angle_coeff @angle:c2-ss-os harmonic 100.020 89.760 # SOURCE3 1 - angle_coeff @angle:c2-ss-ss harmonic 75.743 92.260 # SOURCE3 1 - angle_coeff @angle:c3-ss-c3 harmonic 71.051 99.240 # SOURCE3_SOURCE5 443 1.3973 - angle_coeff @angle:c3-ss-ca harmonic 71.145 102.100 # SOURCE4_SOURCE5 393 1.3148 - angle_coeff @angle:c3-ss-cc harmonic 72.106 100.640 # CORR_SOURCE5 118 1.6668 - angle_coeff @angle:c3-ss-cd harmonic 72.106 100.640 # CORR_SOURCE5 118 1.6668 - angle_coeff @angle:c3-ss-cl harmonic 80.033 99.400 # SOURCE2 1 - angle_coeff @angle:c3-ss-cy harmonic 72.699 94.270 # SOURCE4_SOURCE5 150 0.4649 - angle_coeff @angle:c3-ss-f harmonic 95.769 97.490 # SOURCE3 1 - angle_coeff @angle:c3-ss-i harmonic 67.953 100.000 # SOURCE3 1 - angle_coeff @angle:c3-ss-n1 harmonic 94.433 98.440 # HF/6-31G* 1 - angle_coeff @angle:c3-ss-n2 harmonic 94.643 96.080 # SOURCE3_SOURCE5 11 1.2317 - angle_coeff @angle:c3-ss-n3 harmonic 91.857 98.830 # SOURCE3 3 0.2909 - angle_coeff @angle:c3-ss-n harmonic 91.130 100.300 # SOURCE3 4 0.6579 - angle_coeff @angle:c3-ss-n4 harmonic 90.288 97.790 # SOURCE3 3 0.2002 - angle_coeff @angle:c3-ss-na harmonic 92.714 96.590 # SOURCE3_SOURCE5 21 1.0132 - angle_coeff @angle:c3-ss-nh harmonic 91.350 100.630 # SOURCE3 1 - angle_coeff @angle:c3-ss-no harmonic 89.523 98.620 # SOURCE3 1 - angle_coeff @angle:c3-ss-o harmonic 92.362 106.990 # SOURCE3_SOURCE5 11 1.0097 - angle_coeff @angle:c3-ss-oh harmonic 92.897 98.280 # SOURCE3 2 1.4326 - angle_coeff @angle:c3-ss-os harmonic 92.581 98.210 # SOURCE3 4 1.7097 - angle_coeff @angle:c3-ss-p2 harmonic 95.479 98.410 # SOURCE3 8 0.9454 - angle_coeff @angle:c3-ss-p3 harmonic 90.885 98.700 # SOURCE3 3 0.0356 - angle_coeff @angle:c3-ss-p4 harmonic 91.629 98.160 # SOURCE3 4 0.1361 - angle_coeff @angle:c3-ss-p5 harmonic 90.364 100.060 # SOURCE4_SOURCE5 62 1.0141 - angle_coeff @angle:c3-ss-s4 harmonic 70.640 96.370 # SOURCE3 3 0.0202 - angle_coeff @angle:c3-ss-s harmonic 70.410 101.900 # SOURCE3 1 - angle_coeff @angle:c3-ss-s6 harmonic 71.595 96.760 # SOURCE3 3 1.5680 - angle_coeff @angle:c3-ss-sh harmonic 70.887 101.930 # SOURCE3 1 - angle_coeff @angle:c3-ss-ss harmonic 70.258 103.390 # SOURCE4_SOURCE5 237 1.0715 - angle_coeff @angle:ca-ss-ca harmonic 73.541 98.830 # SOURCE4_SOURCE5 225 1.3938 - angle_coeff @angle:ca-ss-cc harmonic 77.818 89.470 # CORR_SOURCE5 200 1.1779 - angle_coeff @angle:ca-ss-cd harmonic 77.818 89.470 # CORR_SOURCE5 200 1.1779 - angle_coeff @angle:ca-ss-cl harmonic 80.234 101.050 # SOURCE3 1 - angle_coeff @angle:ca-ss-n harmonic 97.427 90.990 # SOURCE3_SOURCE5 5 0.5202 - angle_coeff @angle:ca-ss-na harmonic 93.087 99.320 # SOURCE3 1 - angle_coeff @angle:ca-ss-nc harmonic 97.913 94.760 # SOURCE3 1 - angle_coeff @angle:ca-ss-nd harmonic 97.913 94.760 # SOURCE3 1 - angle_coeff @angle:ca-ss-ss harmonic 70.425 105.130 # SOURCE4_SOURCE5 69 1.0007 - angle_coeff @angle:c-ss-c2 harmonic 76.536 92.430 # SOURCE3 1 - angle_coeff @angle:c-ss-c3 harmonic 71.828 99.160 # SOURCE3_SOURCE5 108 1.2072 - angle_coeff @angle:c-ss-c harmonic 71.820 101.400 # SOURCE3 1 - angle_coeff @angle:c-ss-cc harmonic 75.135 94.890 # SOURCE4_SOURCE5 32 1.7205 - angle_coeff @angle:cc-ss-cc harmonic 78.031 90.240 # SOURCE3_SOURCE5 652 1.5043 - angle_coeff @angle:cc-ss-cd harmonic 77.807 90.760 # SOURCE4_SOURCE5 157 1.7485 - angle_coeff @angle:cc-ss-n harmonic 96.775 93.580 # SOURCE3_SOURCE5 6 2.0175 - angle_coeff @angle:cc-ss-na harmonic 93.760 99.330 # SOURCE3 18 - angle_coeff @angle:cc-ss-nc harmonic 99.545 93.220 # CORR_SOURCE5 25 1.5563 - angle_coeff @angle:cc-ss-os harmonic 94.746 98.810 # SOURCE3 2 2.1583 - angle_coeff @angle:cc-ss-ss harmonic 74.869 93.800 # CORR_SOURCE5 31 0.9858 - angle_coeff @angle:cd-ss-cd harmonic 78.031 90.240 # SOURCE3_SOURCE5 652 1.5043 - angle_coeff @angle:cd-ss-n harmonic 96.775 93.580 # SOURCE3_SOURCE5 6 2.0175 - angle_coeff @angle:cd-ss-na harmonic 93.760 99.330 # SOURCE3 18 2.5847 - angle_coeff @angle:cd-ss-nd harmonic 99.545 93.220 # CORR_SOURCE5 25 1.5563 - angle_coeff @angle:cd-ss-os harmonic 94.746 98.810 # SOURCE3 2 - angle_coeff @angle:cd-ss-ss harmonic 74.869 93.800 # CORR_SOURCE5 31 0.9858 - angle_coeff @angle:cl-ss-cl harmonic 90.057 103.370 # SOURCE3 1 - angle_coeff @angle:cx-ss-cx harmonic 102.217 48.300 # SOURCE2 1 - angle_coeff @angle:f-ss-f harmonic 129.659 98.300 # SOURCE2 1 - angle_coeff @angle:f-ss-ss harmonic 90.124 108.300 # SOURCE2 1 - angle_coeff @angle:i-ss-i harmonic 72.646 106.290 # SOURCE3 1 - angle_coeff @angle:n1-ss-n1 harmonic 128.766 96.960 # HF/6-31G* 1 - angle_coeff @angle:n2-ss-n2 harmonic 125.325 96.750 # SOURCE3 1 - angle_coeff @angle:n3-ss-n3 harmonic 117.075 102.340 # SOURCE3 1 - angle_coeff @angle:n4-ss-n4 harmonic 111.994 101.190 # SOURCE3 1 - angle_coeff @angle:na-ss-na harmonic 116.207 102.810 # SOURCE3 1 - angle_coeff @angle:nc-ss-nc harmonic 126.827 97.990 # CORR_SOURCE5 29 0.5000 - angle_coeff @angle:nd-ss-nd harmonic 126.827 97.990 # CORR_SOURCE5 29 0.5000 - angle_coeff @angle:nh-ss-nh harmonic 114.991 107.890 # SOURCE3 1 - angle_coeff @angle:n-ss-n harmonic 116.487 103.100 # SOURCE3 1 - angle_coeff @angle:no-ss-no harmonic 108.247 106.430 # SOURCE3 1 - angle_coeff @angle:oh-ss-oh harmonic 118.444 104.250 # SOURCE3 1 - angle_coeff @angle:o-ss-o harmonic 124.036 119.300 # SOURCE2 1 - angle_coeff @angle:o-ss-p5 harmonic 114.305 106.410 # SOURCE3 1 - angle_coeff @angle:o-ss-s6 harmonic 89.483 105.390 # SOURCE3 1 - angle_coeff @angle:os-ss-os harmonic 118.047 102.990 # SOURCE3 1 - angle_coeff @angle:o-ss-ss harmonic 88.228 112.700 # SOURCE2 1 - angle_coeff @angle:p2-ss-p2 harmonic 127.760 99.520 # SOURCE3 1 - angle_coeff @angle:p3-ss-p3 harmonic 117.165 101.670 # SOURCE3 1 - angle_coeff @angle:p5-ss-p5 harmonic 126.593 87.370 # SOURCE3_SOURCE5 11 1.2491 - angle_coeff @angle:s4-ss-s4 harmonic 71.661 96.080 # SOURCE3 1 - angle_coeff @angle:s4-ss-s6 harmonic 70.568 101.260 # SOURCE3 1 - angle_coeff @angle:s6-ss-s6 harmonic 71.193 101.810 # SOURCE3 1 - angle_coeff @angle:sh-ss-sh harmonic 70.979 107.540 # SOURCE3 1 - angle_coeff @angle:sh-ss-ss harmonic 71.215 106.530 # SOURCE3 1 - angle_coeff @angle:s-ss-s harmonic 67.904 115.040 # SOURCE3 1 - angle_coeff @angle:ss-ss-ss harmonic 70.653 107.930 # SOURCE4_SOURCE5 72 1.6368 - angle_coeff @angle:c3-sx-ca harmonic 72.223 96.640 # SOURCE4_SOURCE5 41 0.4942 - angle_coeff @angle:c3-sx-cc harmonic 73.054 95.180 # SOURCE4_SOURCE5 41 0.6549 - angle_coeff @angle:c3-sx-ce harmonic 72.861 95.290 # SOURCE3_SOURCE5 10 0.5723 - angle_coeff @angle:c3-sx-cf harmonic 72.861 95.290 # SOURCE3_SOURCE5 7 0.8172 - angle_coeff @angle:c3-sx-ne harmonic 93.362 90.060 # SOURCE3 5 1.9627 - angle_coeff @angle:c3-sx-nf harmonic 93.362 90.060 # SOURCE3 5 - angle_coeff @angle:c3-sx-o harmonic 91.942 107.520 # SOURCE3_SOURCE5 84 0.7996 - angle_coeff @angle:c3-sx-pe harmonic 91.537 94.320 # SOURCE3 7 0.5547 - angle_coeff @angle:c3-sx-pf harmonic 91.537 94.320 # SOURCE3 7 - angle_coeff @angle:c3-sx-px harmonic 88.346 96.460 # SOURCE3 3 1.3351 - angle_coeff @angle:c3-sx-py harmonic 88.211 95.670 # SOURCE3 1 - angle_coeff @angle:c3-sx-sx harmonic 67.226 91.470 # SOURCE3 4 1.9919 - angle_coeff @angle:c3-sx-sy harmonic 68.899 95.470 # SOURCE3 3 2.8422 - angle_coeff @angle:ca-sx-ca harmonic 72.893 95.750 # SOURCE3_SOURCE5 14 1.8607 - angle_coeff @angle:ca-sx-o harmonic 92.722 107.150 # SOURCE4_SOURCE5 86 0.9103 - angle_coeff @angle:c-sx-c3 harmonic 72.536 92.710 # SOURCE3 3 0.3095 - angle_coeff @angle:c-sx-c harmonic 74.104 86.850 # SOURCE3 1 - angle_coeff @angle:cc-sx-o harmonic 94.293 104.810 # SOURCE4_SOURCE5 45 1.5594 - angle_coeff @angle:ce-sx-ce harmonic 73.461 94.960 # SOURCE3 1 - angle_coeff @angle:ce-sx-o harmonic 92.502 108.230 # SOURCE3_SOURCE5 27 0.8358 - angle_coeff @angle:cf-sx-cf harmonic 73.461 94.960 # SOURCE3 1 - angle_coeff @angle:cf-sx-o harmonic 92.502 108.230 # SOURCE3_SOURCE5 22 0.9547 - angle_coeff @angle:c-sx-o harmonic 90.915 106.170 # SOURCE3 5 0.9477 - angle_coeff @angle:ne-sx-ne harmonic 107.648 106.450 # SOURCE3_SOURCE5 5 1.4815 - angle_coeff @angle:ne-sx-o harmonic 114.103 109.810 # SOURCE3_SOURCE5 13 1.0385 - angle_coeff @angle:nf-sx-nf harmonic 107.648 106.450 # SOURCE3_SOURCE5 5 1.4815 - angle_coeff @angle:nf-sx-o harmonic 114.103 109.810 # SOURCE3_SOURCE5 6 0.5536 - angle_coeff @angle:o-sx-pe harmonic 111.805 106.430 # SOURCE3 9 2.8345 - angle_coeff @angle:o-sx-pf harmonic 111.805 106.430 # SOURCE3 9 - angle_coeff @angle:o-sx-px harmonic 109.143 104.770 # SOURCE3 3 1.9810 - angle_coeff @angle:o-sx-py harmonic 106.155 109.130 # SOURCE3 7 5.6840 - angle_coeff @angle:o-sx-sx harmonic 79.764 104.650 # SOURCE3 6 3.0524 - angle_coeff @angle:o-sx-sy harmonic 85.123 103.410 # SOURCE3 5 0.9618 - angle_coeff @angle:pe-sx-pe harmonic 120.095 92.620 # SOURCE3 1 - angle_coeff @angle:pf-sx-pf harmonic 120.095 92.620 # SOURCE3 1 - angle_coeff @angle:py-sx-py harmonic 133.313 69.230 # SOURCE3 3 17.4143 - angle_coeff @angle:sx-sx-sx harmonic 69.059 84.900 # SOURCE3 1 - angle_coeff @angle:sy-sx-sy harmonic 69.768 93.520 # SOURCE3 1 - angle_coeff @angle:c3-sy-ca harmonic 70.945 103.930 # SOURCE4_SOURCE5 136 0.4172 - angle_coeff @angle:c3-sy-cc harmonic 71.767 101.950 # SOURCE4_SOURCE5 32 1.4362 - angle_coeff @angle:c3-sy-ce harmonic 71.136 103.530 # SOURCE3_SOURCE5 11 1.3594 - angle_coeff @angle:c3-sy-cf harmonic 71.136 103.530 # SOURCE3_SOURCE5 8 1.7429 - angle_coeff @angle:c3-sy-ne harmonic 92.368 102.190 # SOURCE3_SOURCE5 11 3.1966 - angle_coeff @angle:c3-sy-nf harmonic 92.368 102.190 # SOURCE3_SOURCE5 6 2.3703 - angle_coeff @angle:c3-sy-o harmonic 93.792 107.850 # SOURCE3_SOURCE5 283 0.5690 - angle_coeff @angle:c3-sy-pe harmonic 85.480 106.030 # SOURCE3 6 2.6117 - angle_coeff @angle:c3-sy-pf harmonic 85.480 106.030 # SOURCE3 6 - angle_coeff @angle:c3-sy-px harmonic 85.416 103.620 # SOURCE3 3 0.7078 - angle_coeff @angle:c3-sy-py harmonic 87.474 103.390 # SOURCE3 3 0.4563 - angle_coeff @angle:c3-sy-sx harmonic 66.097 104.640 # SOURCE3 3 4.6276 - angle_coeff @angle:c3-sy-sy harmonic 67.466 100.780 # SOURCE3 4 1.1633 - angle_coeff @angle:ca-sy-ca harmonic 71.127 104.440 # SOURCE4_SOURCE5 55 1.7845 - angle_coeff @angle:ca-sy-cc harmonic 71.045 105.090 # SOURCE4_SOURCE5 10 0.3628 - angle_coeff @angle:ca-sy-n3 harmonic 92.241 102.440 # SOURCE4_SOURCE5 407 1.1038 - angle_coeff @angle:ca-sy-n harmonic 90.479 105.370 # SOURCE4_SOURCE5 122 1.2203 - angle_coeff @angle:ca-sy-ne harmonic 92.539 103.010 # SOURCE4_SOURCE5 36 2.1672 - angle_coeff @angle:ca-sy-nh harmonic 90.475 105.500 # SOURCE4_SOURCE5 205 1.5936 - angle_coeff @angle:ca-sy-o harmonic 94.276 108.350 # SOURCE3_SOURCE5 1362 0.6985 - angle_coeff @angle:ca-sy-oh harmonic 93.834 101.300 # SOURCE4_SOURCE5 94 0.8210 - angle_coeff @angle:ca-sy-os harmonic 96.750 92.980 # SOURCE3 1 - angle_coeff @angle:c-sy-c3 harmonic 70.399 101.250 # SOURCE3 3 1.1850 - angle_coeff @angle:c-sy-c harmonic 69.867 99.810 # SOURCE3 1 - angle_coeff @angle:cc-sy-n3 harmonic 92.404 102.530 # CORR_SOURCE5 35 0.5689 - angle_coeff @angle:cc-sy-o harmonic 94.752 107.890 # CORR_SOURCE5 130 0.8911 - angle_coeff @angle:cd-sy-n3 harmonic 92.404 102.530 # CORR_SOURCE5 35 0.5689 - angle_coeff @angle:cd-sy-nh harmonic 94.463 97.200 # SOURCE4_SOURCE5 12 0.2429 - angle_coeff @angle:cd-sy-o harmonic 94.752 107.890 # CORR_SOURCE5 130 0.8911 - angle_coeff @angle:ce-sy-ce harmonic 71.811 102.780 # SOURCE3 1 - angle_coeff @angle:ce-sy-o harmonic 94.373 108.380 # SOURCE3_SOURCE5 66 0.9753 - angle_coeff @angle:cf-sy-cf harmonic 71.811 102.780 # SOURCE3 1 - angle_coeff @angle:cf-sy-o harmonic 94.373 108.380 # SOURCE3_SOURCE5 56 1.0516 - angle_coeff @angle:c-sy-o harmonic 91.740 107.480 # SOURCE3_SOURCE5 16 0.7996 - angle_coeff @angle:n2-sy-o harmonic 121.876 123.530 # SOURCE4 6 1.2388 - angle_coeff @angle:n3-sy-ne harmonic 120.039 101.930 # SOURCE4_SOURCE5 15 1.4395 - angle_coeff @angle:n3-sy-o harmonic 123.426 107.130 # SOURCE4_SOURCE5 863 1.1609 - angle_coeff @angle:na-sy-na harmonic 119.379 98.040 # SOURCE3 1 - angle_coeff @angle:nc-sy-nc harmonic 132.584 98.040 # SOURCE3 2 - angle_coeff @angle:nd-sy-nd harmonic 132.584 98.040 # SOURCE3 2 - angle_coeff @angle:ne-sy-ne harmonic 122.921 98.620 # SOURCE3 1 - angle_coeff @angle:ne-sy-o harmonic 123.169 109.650 # SOURCE3_SOURCE5 101 1.9902 - angle_coeff @angle:nf-sy-nf harmonic 122.921 98.620 # SOURCE3 1 - angle_coeff @angle:nf-sy-o harmonic 123.169 109.650 # SOURCE3_SOURCE5 87 1.9451 - angle_coeff @angle:nh-sy-o harmonic 123.056 106.230 # SOURCE4_SOURCE5 319 1.7353 - angle_coeff @angle:n-sy-o harmonic 122.195 107.540 # SOURCE4_SOURCE5 155 1.8699 - angle_coeff @angle:o-sy-o harmonic 126.375 121.410 # SOURCE3_SOURCE5 734 0.8526 - angle_coeff @angle:o-sy-oh harmonic 125.990 106.680 # SOURCE3_SOURCE5 166 0.5588 - angle_coeff @angle:o-sy-os harmonic 123.063 107.520 # SOURCE4_SOURCE5 38 1.6656 - angle_coeff @angle:o-sy-pe harmonic 109.504 106.900 # SOURCE3 12 1.4524 - angle_coeff @angle:o-sy-pf harmonic 109.504 106.900 # SOURCE3 12 - angle_coeff @angle:o-sy-px harmonic 108.122 106.170 # SOURCE3 6 0.7059 - angle_coeff @angle:o-sy-py harmonic 111.153 106.670 # SOURCE3 10 0.6478 - angle_coeff @angle:o-sy-sx harmonic 83.961 106.330 # SOURCE3 10 2.0456 - angle_coeff @angle:o-sy-sy harmonic 84.205 106.190 # SOURCE3 12 0.1754 - angle_coeff @angle:py-sy-py harmonic 112.342 104.490 # SOURCE3 1 - angle_coeff @angle:sx-sy-sx harmonic 66.808 101.990 # SOURCE3 1 - angle_coeff @angle:sy-sy-sy harmonic 66.534 103.290 # SOURCE3 1 - angle_coeff @angle:c2-c1-cf harmonic 60.047 179.050 # SOURCE4_SOURCE5 9 0.3913 - angle_coeff @angle:c3-c1-ch harmonic 57.725 178.430 # SOURCE4_SOURCE5 95 0.5682 - angle_coeff @angle:nf-c1-s harmonic 73.610 175.820 # SOURCE4_SOURCE5 15 0.2067 - angle_coeff @angle:br-c2-cf harmonic 64.279 121.530 # SOURCE4_SOURCE5 11 0.7009 - angle_coeff @angle:cd-c2-h4 harmonic 49.786 119.850 # SOURCE4_SOURCE5 16 0.8001 - angle_coeff @angle:cd-c2-nh harmonic 86.562 123.120 # SOURCE4_SOURCE5 17 1.2171 - angle_coeff @angle:cd-c2-o harmonic 91.352 123.590 # SOURCE4_SOURCE5 6 0.0560 - angle_coeff @angle:cf-c2-cl harmonic 72.107 123.470 # SOURCE4_SOURCE5 30 1.0225 - angle_coeff @angle:cf-c2-h4 harmonic 49.654 122.310 # SOURCE4_SOURCE5 145 1.6214 - angle_coeff @angle:cf-c2-na harmonic 86.108 124.170 # SOURCE4_SOURCE5 6 1.9423 - angle_coeff @angle:cf-c2-nh harmonic 87.822 120.710 # SOURCE4_SOURCE5 150 2.3947 - angle_coeff @angle:cf-c2-no harmonic 86.097 119.650 # SOURCE4_SOURCE5 5 0.9817 - angle_coeff @angle:cf-c2-o harmonic 91.992 123.370 # SOURCE4_SOURCE5 9 1.0481 - angle_coeff @angle:cf-c2-oh harmonic 88.571 123.130 # SOURCE4_SOURCE5 62 1.7479 - angle_coeff @angle:cf-c2-os harmonic 87.995 122.800 # SOURCE4_SOURCE5 98 2.2743 - angle_coeff @angle:h4-c2-nf harmonic 64.858 119.510 # SOURCE4_SOURCE5 42 1.6302 - angle_coeff @angle:h5-c2-nf harmonic 64.691 119.850 # SOURCE4_SOURCE5 27 1.3790 - angle_coeff @angle:nf-c2-os harmonic 114.213 118.760 # SOURCE4 5 - angle_coeff @angle:nf-c2-ss harmonic 82.205 120.510 # SOURCE4_SOURCE5 23 2.4188 - angle_coeff @angle:n-c2-nf harmonic 109.323 125.340 # SOURCE4_SOURCE5 15 1.5591 - angle_coeff @angle:ca-c3-cf harmonic 65.618 112.210 # SOURCE4_SOURCE5 93 1.2595 - angle_coeff @angle:cd-c3-cx harmonic 65.894 112.100 # SOURCE4_SOURCE5 7 1.7201 - angle_coeff @angle:c-c3-cf harmonic 65.527 111.890 # SOURCE4_SOURCE5 59 1.5769 - angle_coeff @angle:cd-c3-hx harmonic 47.588 111.010 # SOURCE4_SOURCE5 10 0.7123 - angle_coeff @angle:cd-c3-n2 harmonic 84.630 110.310 # SOURCE4_SOURCE5 21 0.5628 - angle_coeff @angle:cd-c3-n4 harmonic 81.467 115.580 # SOURCE4_SOURCE5 6 1.1723 - angle_coeff @angle:cd-c3-na harmonic 83.647 113.150 # SOURCE4_SOURCE5 10 0.6466 - angle_coeff @angle:cd-c3-p5 harmonic 79.513 116.230 # SOURCE4_SOURCE5 6 0.7766 - angle_coeff @angle:cf-c3-cf harmonic 65.833 111.470 # SOURCE4_SOURCE5 35 0.5985 - angle_coeff @angle:cf-c3-n harmonic 84.349 110.220 # SOURCE4_SOURCE5 10 1.0919 - angle_coeff @angle:cf-c3-oh harmonic 84.971 111.190 # SOURCE4_SOURCE5 57 1.5702 - angle_coeff @angle:cf-c3-os harmonic 85.412 109.500 # SOURCE4_SOURCE5 55 1.8883 - angle_coeff @angle:cf-c3-ss harmonic 63.337 110.720 # SOURCE4_SOURCE5 12 1.7025 - angle_coeff @angle:cd-ca-cq harmonic 66.010 124.300 # SOURCE4_SOURCE5 10 0.6423 - angle_coeff @angle:cf-ca-na harmonic 84.062 119.920 # SOURCE4_SOURCE5 29 0.5242 - angle_coeff @angle:ch-ca-cq harmonic 67.320 121.530 # SOURCE4_SOURCE5 12 0.1831 - angle_coeff @angle:cl-ca-cq harmonic 71.726 120.390 # SOURCE4_SOURCE5 34 0.5366 - angle_coeff @angle:cq-ca-f harmonic 88.831 119.420 # SOURCE4_SOURCE5 30 0.2799 - angle_coeff @angle:cq-ca-h4 harmonic 48.404 120.090 # SOURCE4_SOURCE5 35 0.4098 - angle_coeff @angle:cq-ca-na harmonic 90.665 108.790 # SOURCE4_SOURCE5 349 0.5003 - angle_coeff @angle:cq-ca-nb harmonic 86.369 123.580 # SOURCE4_SOURCE5 79 0.8527 - angle_coeff @angle:cq-ca-nh harmonic 85.714 121.560 # SOURCE4_SOURCE5 19 0.6123 - angle_coeff @angle:cq-ca-oh harmonic 86.623 120.850 # SOURCE4_SOURCE5 29 1.4592 - angle_coeff @angle:cq-ca-ss harmonic 65.950 111.170 # SOURCE4_SOURCE5 16 2.4162 - angle_coeff @angle:ca-c-nf harmonic 85.290 114.710 # SOURCE4_SOURCE5 9 0.7464 - angle_coeff @angle:br-cd-c harmonic 65.156 116.280 # SOURCE4_SOURCE5 24 1.3164 - angle_coeff @angle:br-cd-cd harmonic 63.389 124.050 # SOURCE4_SOURCE5 23 1.9356 - angle_coeff @angle:br-cd-cc harmonic 63.686 124.230 # SOURCE4_SOURCE5 84 2.2845 - angle_coeff @angle:br-cd-na harmonic 80.565 121.580 # SOURCE4_SOURCE5 13 0.9881 - angle_coeff @angle:ca-cd-cf harmonic 64.258 127.010 # SOURCE4_SOURCE5 27 1.6430 - angle_coeff @angle:ca-cd-nh harmonic 84.253 122.130 # SOURCE4_SOURCE5 11 2.0536 - angle_coeff @angle:cd-c-cf harmonic 66.433 115.570 # SOURCE4_SOURCE5 8 1.2130 - angle_coeff @angle:cd-cd-f harmonic 88.377 119.190 # SOURCE4_SOURCE5 19 1.0481 - angle_coeff @angle:c-cd-ch harmonic 67.046 117.880 # SOURCE4_SOURCE5 19 0.6396 - angle_coeff @angle:cd-cd-sy harmonic 61.106 128.250 # SOURCE4_SOURCE5 12 0.8482 - angle_coeff @angle:cc-cd-f harmonic 89.570 121.190 # SOURCE4_SOURCE5 54 0.6386 - angle_coeff @angle:cc-cd-no harmonic 82.947 128.690 # SOURCE4_SOURCE5 197 1.4212 - angle_coeff @angle:c-cd-f harmonic 87.759 116.980 # SOURCE4_SOURCE5 33 0.4384 - angle_coeff @angle:ch-cd-na harmonic 84.878 122.610 # SOURCE4_SOURCE5 7 1.0826 - angle_coeff @angle:ch-cd-ss harmonic 63.762 120.730 # SOURCE4_SOURCE5 15 0.9326 - angle_coeff @angle:cd-c-h4 harmonic 47.598 114.830 # SOURCE4_SOURCE5 20 0.4400 - angle_coeff @angle:cl-cd-na harmonic 90.511 121.120 # SOURCE4_SOURCE5 25 0.9015 - angle_coeff @angle:cl-cd-ss harmonic 71.934 119.850 # SOURCE4_SOURCE5 16 0.8775 - angle_coeff @angle:c-cd-nf harmonic 84.503 119.880 # SOURCE4 6 - angle_coeff @angle:cd-c-s harmonic 64.011 126.280 # SOURCE4_SOURCE5 57 2.2083 - angle_coeff @angle:cd-c-ss harmonic 64.406 112.400 # SOURCE4_SOURCE5 32 1.0830 - angle_coeff @angle:cx-cd-nc harmonic 83.147 127.820 # SOURCE4_SOURCE5 15 1.5594 - angle_coeff @angle:cx-cd-os harmonic 85.414 118.070 # SOURCE4_SOURCE5 13 0.0898 - angle_coeff @angle:cc-c-cx harmonic 65.553 117.430 # SOURCE4_SOURCE5 24 0.1441 - angle_coeff @angle:cc-c-nc harmonic 86.534 113.750 # SOURCE4_SOURCE5 14 0.0860 - angle_coeff @angle:cf-c-cx harmonic 65.246 117.390 # SOURCE4_SOURCE5 13 0.7631 - angle_coeff @angle:cf-c-h4 harmonic 47.181 114.890 # SOURCE4_SOURCE5 94 0.4993 - angle_coeff @angle:cf-c-ss harmonic 64.794 110.490 # SOURCE4_SOURCE5 8 0.5728 - angle_coeff @angle:na-cd-no harmonic 105.313 124.590 # SOURCE4_SOURCE5 114 0.8160 - angle_coeff @angle:na-cd-oh harmonic 111.744 117.480 # SOURCE4_SOURCE5 23 1.0304 - angle_coeff @angle:na-cd-sx harmonic 79.683 117.020 # SOURCE4_SOURCE5 19 0.3766 - angle_coeff @angle:na-cd-sy harmonic 79.507 120.460 # SOURCE4_SOURCE5 8 1.7069 - angle_coeff @angle:nd-cd-no harmonic 106.922 121.730 # SOURCE4_SOURCE5 10 0.8384 - angle_coeff @angle:nc-cd-nc harmonic 110.827 128.070 # SOURCE4_SOURCE5 10 0.4198 - angle_coeff @angle:nc-cd-nf harmonic 107.796 129.010 # SOURCE4_SOURCE5 13 1.6879 - angle_coeff @angle:nc-cd-no harmonic 108.240 122.750 # SOURCE4_SOURCE5 64 0.2909 - angle_coeff @angle:nc-cd-sh harmonic 79.198 124.970 # SOURCE4_SOURCE5 13 0.8081 - angle_coeff @angle:nc-cd-sx harmonic 76.768 127.740 # SOURCE4_SOURCE5 19 0.3234 - angle_coeff @angle:nc-cd-sy harmonic 79.255 123.030 # SOURCE4_SOURCE5 20 1.2273 - angle_coeff @angle:nf-cd-ss harmonic 81.707 117.030 # SOURCE4_SOURCE5 10 0.2421 - angle_coeff @angle:n-cd-n2 harmonic 112.932 119.420 # SOURCE4_SOURCE5 13 0.1189 - angle_coeff @angle:no-cd-os harmonic 109.068 117.550 # SOURCE4_SOURCE5 82 0.2764 - angle_coeff @angle:no-cd-ss harmonic 79.693 121.060 # SOURCE4_SOURCE5 23 0.2526 - angle_coeff @angle:ca-cc-cf harmonic 66.694 124.900 # SOURCE4_SOURCE5 32 1.6591 - angle_coeff @angle:ca-cc-na harmonic 83.626 123.450 # SOURCE4 39 - angle_coeff @angle:cd-cc-cg harmonic 67.080 125.790 # SOURCE4_SOURCE5 54 1.7418 - angle_coeff @angle:cd-cc-cy harmonic 65.987 122.050 # SOURCE4_SOURCE5 12 0.8462 - angle_coeff @angle:cd-cc-nd harmonic 88.069 123.820 # SOURCE4_SOURCE5 14 0.3678 - angle_coeff @angle:cc-cc-cy harmonic 64.938 122.040 # SOURCE4_SOURCE5 7 0.2293 - angle_coeff @angle:cf-cc-nc harmonic 86.641 123.980 # SOURCE4_SOURCE5 5 2.4219 - angle_coeff @angle:c-cc-h4 harmonic 47.105 118.190 # SOURCE4_SOURCE5 8 0.2226 - angle_coeff @angle:na-cc-nh harmonic 110.794 117.280 # SOURCE4_SOURCE5 54 1.7570 - angle_coeff @angle:na-cc-ss harmonic 83.703 111.460 # SOURCE4 20 - angle_coeff @angle:nc-cc-nc harmonic 107.603 125.700 # SOURCE4_SOURCE5 18 0.6787 - angle_coeff @angle:oh-cc-os harmonic 115.442 111.610 # SOURCE4_SOURCE5 6 1.1909 - angle_coeff @angle:c2-cf-cl harmonic 72.080 119.760 # SOURCE4_SOURCE5 38 1.3369 - angle_coeff @angle:c2-cf-h4 harmonic 49.154 124.550 # SOURCE4_SOURCE5 32 1.8945 - angle_coeff @angle:c2-cf-n1 harmonic 91.289 118.230 # SOURCE4_SOURCE5 11 1.2780 - angle_coeff @angle:c2-cf-na harmonic 87.216 119.190 # SOURCE4_SOURCE5 5 0.8452 - angle_coeff @angle:c2-cf-oh harmonic 87.984 123.700 # SOURCE4_SOURCE5 17 1.7138 - angle_coeff @angle:c3-cf-ch harmonic 66.013 117.220 # SOURCE4_SOURCE5 26 1.7890 - angle_coeff @angle:c3-cf-ne harmonic 84.378 120.680 # SOURCE4_SOURCE5 7 2.0560 - angle_coeff @angle:c3-cf-nh harmonic 82.733 119.560 # SOURCE4_SOURCE5 5 1.0524 - angle_coeff @angle:ca-cf-cf harmonic 65.684 119.540 # SOURCE4_SOURCE5 18 1.9239 - angle_coeff @angle:ca-cf-cl harmonic 72.181 114.590 # SOURCE4_SOURCE5 8 0.9719 - angle_coeff @angle:ca-cf-h4 harmonic 47.047 116.990 # SOURCE4_SOURCE5 181 1.0407 - angle_coeff @angle:ca-cf-nh harmonic 85.466 115.580 # SOURCE4_SOURCE5 147 1.1060 - angle_coeff @angle:ca-cf-os harmonic 85.838 115.910 # SOURCE4_SOURCE5 17 1.5899 - angle_coeff @angle:ca-cf-ss harmonic 63.378 117.520 # SOURCE4_SOURCE5 9 1.2901 - angle_coeff @angle:c-cf-ca harmonic 65.478 118.280 # SOURCE4_SOURCE5 17 1.7879 - angle_coeff @angle:cd-cf-cc harmonic 65.259 130.610 # SOURCE4_SOURCE5 19 0.8270 - angle_coeff @angle:c-cf-cf harmonic 65.150 120.980 # SOURCE4_SOURCE5 37 2.3876 - angle_coeff @angle:c-cf-ch harmonic 66.500 118.420 # SOURCE4_SOURCE5 34 1.0602 - angle_coeff @angle:cd-cf-h4 harmonic 47.935 115.680 # SOURCE4_SOURCE5 48 0.8279 - angle_coeff @angle:c-cf-cl harmonic 71.821 115.470 # SOURCE4_SOURCE5 19 1.2383 - angle_coeff @angle:cd-cf-nh harmonic 85.299 118.050 # SOURCE4_SOURCE5 13 1.6005 - angle_coeff @angle:c-cf-cy harmonic 74.704 88.440 # SOURCE4_SOURCE5 34 1.2419 - angle_coeff @angle:cf-cf-cl harmonic 71.617 117.220 # SOURCE4_SOURCE5 23 1.1321 - angle_coeff @angle:cf-cf-oh harmonic 86.685 116.850 # SOURCE4_SOURCE5 19 1.5331 - angle_coeff @angle:ce-cf-cy harmonic 62.247 137.580 # SOURCE4_SOURCE5 18 1.4229 - angle_coeff @angle:ce-cf-h4 harmonic 49.339 122.950 # SOURCE4_SOURCE5 18 1.1766 - angle_coeff @angle:ce-cf-n1 harmonic 90.464 119.940 # SOURCE4_SOURCE5 7 1.8420 - angle_coeff @angle:ce-cf-nh harmonic 87.337 121.380 # SOURCE4_SOURCE5 27 1.6583 - angle_coeff @angle:ch-cf-n2 harmonic 87.851 121.140 # SOURCE4_SOURCE5 8 0.9418 - angle_coeff @angle:c-cf-oh harmonic 86.196 115.760 # SOURCE4_SOURCE5 15 2.2145 - angle_coeff @angle:c-cf-os harmonic 86.086 114.670 # SOURCE4_SOURCE5 26 2.3740 - angle_coeff @angle:h4-cf-n1 harmonic 64.863 116.640 # SOURCE4_SOURCE5 12 0.5604 - angle_coeff @angle:h4-cf-nf harmonic 62.153 115.650 # SOURCE4_SOURCE5 12 1.7190 - angle_coeff @angle:n2-cf-os harmonic 114.215 117.950 # SOURCE4_SOURCE5 13 0.4519 - angle_coeff @angle:n2-cf-ss harmonic 81.512 117.230 # SOURCE4 6 - angle_coeff @angle:nf-cf-nh harmonic 111.319 113.640 # SOURCE4_SOURCE5 29 1.5167 - angle_coeff @angle:ne-cf-nh harmonic 112.342 119.270 # SOURCE4_SOURCE5 17 1.8891 - angle_coeff @angle:ca-ce-cd harmonic 64.611 130.880 # SOURCE4_SOURCE5 29 1.2258 - angle_coeff @angle:c-ce-cc harmonic 66.092 117.820 # SOURCE4_SOURCE5 19 0.9022 - angle_coeff @angle:c-ce-n2 harmonic 88.177 114.410 # SOURCE4_SOURCE5 8 1.4615 - angle_coeff @angle:h4-ce-nf harmonic 64.320 120.560 # SOURCE4_SOURCE5 33 0.8495 - angle_coeff @angle:c1-ch-cd harmonic 58.883 178.610 # SOURCE4_SOURCE5 7 0.3553 - angle_coeff @angle:ch-cg-cg harmonic 60.571 179.580 # SOURCE4_SOURCE5 48 0.3197 - angle_coeff @angle:n-c-nf harmonic 113.600 110.260 # SOURCE4_SOURCE5 15 1.6743 - angle_coeff @angle:ca-cq-na harmonic 86.507 119.500 # SOURCE4_SOURCE5 38 0.8587 - angle_coeff @angle:nb-cq-nb harmonic 110.031 125.790 # SOURCE4_SOURCE5 6 0.6645 - angle_coeff @angle:cd-cx-hc harmonic 47.813 113.930 # SOURCE4_SOURCE5 29 0.6832 - angle_coeff @angle:cf-cy-h2 harmonic 45.874 117.400 # SOURCE4_SOURCE5 21 0.5798 - angle_coeff @angle:cf-cy-n harmonic 94.195 87.940 # SOURCE4_SOURCE5 24 0.2234 - angle_coeff @angle:cf-cy-ss harmonic 60.454 120.540 # SOURCE4_SOURCE5 21 2.1971 - angle_coeff @angle:cd-n2-na harmonic 91.793 109.240 # SOURCE4_SOURCE5 14 1.5712 - angle_coeff @angle:cd-n2-nh harmonic 88.704 118.470 # SOURCE4_SOURCE5 7 1.6660 - angle_coeff @angle:c3-n4-cd harmonic 64.438 111.040 # SOURCE4_SOURCE5 11 1.9847 - angle_coeff @angle:c3-na-cq harmonic 65.414 119.620 # SOURCE4_SOURCE5 10 0.5495 - angle_coeff @angle:ca-na-cq harmonic 67.035 120.860 # SOURCE4_SOURCE5 38 1.4370 - angle_coeff @angle:cd-na-cf harmonic 64.694 126.610 # SOURCE4_SOURCE5 8 0.5158 - angle_coeff @angle:cq-nb-nb harmonic 86.918 120.960 # SOURCE4_SOURCE5 20 0.6372 - angle_coeff @angle:c-n-cf harmonic 63.457 131.380 # SOURCE4_SOURCE5 225 1.7874 - angle_coeff @angle:ca-nc-nd harmonic 92.520 108.340 # SOURCE4_SOURCE5 14 0.2755 - angle_coeff @angle:c2-nf-ch harmonic 70.178 123.230 # SOURCE4_SOURCE5 27 1.1966 - angle_coeff @angle:c-nf-sy harmonic 65.604 116.430 # SOURCE4_SOURCE5 10 2.0084 - angle_coeff @angle:c3-nh-ce harmonic 65.126 120.120 # SOURCE4_SOURCE5 32 2.1639 - angle_coeff @angle:cd-nh-n2 harmonic 85.504 120.090 # SOURCE4_SOURCE5 16 0.9182 - angle_coeff @angle:cd-nh-sy harmonic 62.976 122.520 # SOURCE4_SOURCE5 37 1.3342 - angle_coeff @angle:cf-nh-sy harmonic 65.279 113.390 # SOURCE4_SOURCE5 8 1.1060 - angle_coeff @angle:hn-n-nd harmonic 62.278 115.420 # SOURCE4_SOURCE5 24 0.7584 - angle_coeff @angle:cd-no-o harmonic 87.737 117.490 # SOURCE4_SOURCE5 426 0.5387 - angle_coeff @angle:n3-py-nf harmonic 79.409 108.760 # SOURCE4_SOURCE5 18 1.1434 - angle_coeff @angle:cd-s6-o harmonic 95.603 103.760 # SOURCE4_SOURCE5 15 0.9562 - angle_coeff @angle:cd-sh-hs harmonic 53.591 95.010 # SOURCE4_SOURCE5 15 1.4000 - angle_coeff @angle:c-ss-cd harmonic 75.135 94.890 # SOURCE4_SOURCE5 18 1.2231 - angle_coeff @angle:c3-sx-cd harmonic 73.054 95.180 # SOURCE4_SOURCE5 24 0.6543 - angle_coeff @angle:cd-sx-o harmonic 94.293 104.810 # SOURCE4_SOURCE5 28 1.4279 - angle_coeff @angle:c3-sy-cd harmonic 71.767 101.950 # SOURCE4_SOURCE5 20 1.3784 - angle_coeff @angle:ca-sy-cd harmonic 71.045 105.090 # SOURCE4_SOURCE5 5 0.3628 - angle_coeff @angle:ca-sy-nf harmonic 92.539 103.010 # SOURCE4_SOURCE5 25 2.4137 - angle_coeff @angle:cc-sy-nh harmonic 94.463 97.200 # SOURCE4_SOURCE5 6 0.2429 - angle_coeff @angle:n3-sy-nf harmonic 120.039 101.930 # SOURCE4_SOURCE5 10 1.4898 - angle_coeff @angle:cl-py-ne harmonic 67.181 109.160 # SOURCE5 79 0.9726 - angle_coeff @angle:ce-ce-nh harmonic 85.786 116.410 # SOURCE5 70 1.9262 - angle_coeff @angle:cp-ca-os harmonic 87.894 116.910 # SOURCE5 38 1.2997 - angle_coeff @angle:ca-cc-ca harmonic 65.280 122.940 # SOURCE5 37 2.3284 - angle_coeff @angle:h1-c3-i harmonic 39.280 103.880 # SOURCE5 43 0.8359 - angle_coeff @angle:h4-c2-h4 harmonic 37.559 117.920 # SOURCE5 46 1.0787 - angle_coeff @angle:c-ss-ss harmonic 72.810 97.680 # SOURCE5 29 1.7788 - angle_coeff @angle:f-py-ne harmonic 83.682 108.600 # SOURCE5 47 0.7739 - angle_coeff @angle:ca-nh-ce harmonic 65.017 127.740 # SOURCE5 32 0.9569 - angle_coeff @angle:ce-cx-cx harmonic 64.347 118.620 # SOURCE5 40 1.7472 - angle_coeff @angle:py-ne-py harmonic 111.020 121.410 # SOURCE5 34 1.5196 - angle_coeff @angle:c-cd-ss harmonic 62.961 121.970 # SOURCE5 29 2.1476 - angle_coeff @angle:s-p5-ss harmonic 46.401 116.670 # SOURCE5 27 1.1060 - angle_coeff @angle:cx-c3-nh harmonic 86.752 103.860 # SOURCE5 29 2.2522 - angle_coeff @angle:cc-cc-cl harmonic 72.034 119.990 # SOURCE5 43 1.9574 - angle_coeff @angle:cd-na-cx harmonic 66.440 116.390 # SOURCE5 14 0.5535 - angle_coeff @angle:h1-cy-nh harmonic 59.704 113.860 # SOURCE5 31 0.8499 - angle_coeff @angle:h5-c-os harmonic 63.962 113.090 # SOURCE5 20 0.1826 - angle_coeff @angle:c2-c3-n4 harmonic 81.944 113.640 # SOURCE5 18 2.3563 - angle_coeff @angle:c2-cx-c3 harmonic 65.275 115.480 # SOURCE5 22 1.1986 - angle_coeff @angle:c3-c2-cx harmonic 64.810 117.870 # SOURCE5 20 2.2886 - angle_coeff @angle:br-cx-cx harmonic 62.999 119.040 # SOURCE5 21 0.7114 - angle_coeff @angle:cc-cf-ch harmonic 68.168 122.270 # SOURCE5 30 0.9028 - angle_coeff @angle:c3-c3-sx harmonic 63.092 110.500 # SOURCE5 14 1.4461 - angle_coeff @angle:ca-cy-hc harmonic 46.450 114.530 # SOURCE5 17 1.6221 - angle_coeff @angle:cx-c1-n1 harmonic 74.188 178.250 # SOURCE5 17 0.8798 - angle_coeff @angle:cl-py-cl harmonic 61.568 101.950 # SOURCE5 12 0.7596 - angle_coeff @angle:c2-ce-cx harmonic 66.366 122.740 # SOURCE5 23 1.5745 - angle_coeff @angle:c3-c-cx harmonic 64.715 116.040 # SOURCE5 14 1.1793 - angle_coeff @angle:cf-cc-os harmonic 87.197 123.070 # SOURCE5 15 1.3662 - angle_coeff @angle:cd-cd-cl harmonic 72.034 119.990 # SOURCE5 43 1.9574 - angle_coeff @angle:c3-py-ca harmonic 46.073 107.270 # SOURCE5 20 1.8136 - angle_coeff @angle:c3-c3-py harmonic 80.645 111.570 # SOURCE5 14 1.9142 - angle_coeff @angle:c3-py-s harmonic 46.250 113.850 # SOURCE5 14 0.3847 - angle_coeff @angle:ca-c-cx harmonic 64.997 117.660 # SOURCE5 20 1.5268 - angle_coeff @angle:ce-ce-os harmonic 86.756 115.190 # SOURCE5 15 2.1777 - angle_coeff @angle:c3-n4-cx harmonic 62.636 117.290 # SOURCE5 15 0.3164 - angle_coeff @angle:h4-ce-sy harmonic 42.563 115.000 # SOURCE5 20 1.1588 - angle_coeff @angle:hx-cy-n4 harmonic 58.977 110.620 # SOURCE5 14 1.8211 - angle_coeff @angle:cy-no-o harmonic 84.157 116.830 # SOURCE5 17 1.1181 - angle_coeff @angle:cc-cd-cx harmonic 66.301 124.150 # SOURCE5 10 1.8770 - angle_coeff @angle:ca-nb-na harmonic 87.254 118.780 # SOURCE5 10 0.6408 - angle_coeff @angle:cl-c3-cy harmonic 71.118 111.890 # SOURCE5 12 0.7377 - angle_coeff @angle:f-c2-h4 harmonic 66.183 112.050 # SOURCE5 13 0.7763 - angle_coeff @angle:ca-py-s harmonic 45.997 116.310 # SOURCE5 11 1.2602 - angle_coeff @angle:cl-c3-cx harmonic 71.664 110.760 # SOURCE5 9 1.3315 - angle_coeff @angle:ca-nh-cy harmonic 63.219 126.620 # SOURCE5 12 1.1353 - angle_coeff @angle:cy-cy-no harmonic 79.836 115.430 # SOURCE5 15 1.0848 - angle_coeff @angle:ce-n1-n1 harmonic 77.561 177.620 # SOURCE5 10 0.5740 - angle_coeff @angle:cy-cy-hx harmonic 45.080 115.920 # SOURCE5 9 1.5918 - angle_coeff @angle:ce-n-hn harmonic 48.071 113.830 # SOURCE5 11 1.3642 - angle_coeff @angle:c3-cx-cu harmonic 63.779 120.910 # SOURCE5 11 0.4272 - angle_coeff @angle:cf-cf-ne harmonic 86.585 120.790 # SOURCE5 9 1.8014 - angle_coeff @angle:f-p5-na harmonic 88.711 89.260 # SOURCE5 12 1.2991 - angle_coeff @angle:h4-ce-nh harmonic 62.318 115.580 # SOURCE5 10 0.8050 - angle_coeff @angle:ne-c-s harmonic 82.148 124.230 # SOURCE5 9 1.7990 - angle_coeff @angle:ca-os-py harmonic 83.011 123.310 # SOURCE5 12 0.8994 - angle_coeff @angle:cf-ce-cl harmonic 71.390 121.940 # SOURCE5 20 1.2372 - angle_coeff @angle:cy-cy-n4 harmonic 90.361 89.940 # SOURCE5 10 0.7009 - angle_coeff @angle:na-cc-sh harmonic 79.224 122.950 # SOURCE5 9 1.1542 - angle_coeff @angle:nb-na-o harmonic 113.391 118.130 # SOURCE5 11 0.6838 - angle_coeff @angle:c-cx-n3 harmonic 82.187 116.960 # SOURCE5 11 1.3298 - angle_coeff @angle:cd-cy-hc harmonic 48.302 107.200 # SOURCE5 8 0.5300 - angle_coeff @angle:f-c3-no harmonic 111.081 107.760 # SOURCE5 11 0.3179 - angle_coeff @angle:ce-cd-na harmonic 85.967 124.930 # SOURCE5 9 0.9918 - angle_coeff @angle:cq-cp-cq harmonic 69.705 108.020 # SOURCE5 24 0.5633 - angle_coeff @angle:os-py-s harmonic 59.825 116.220 # SOURCE5 11 0.4580 - angle_coeff @angle:c-c3-cy harmonic 65.476 110.880 # SOURCE5 9 1.4172 - angle_coeff @angle:cy-c2-ha harmonic 45.849 118.590 # SOURCE5 5 1.8406 - angle_coeff @angle:cp-cq-cp harmonic 69.705 108.020 # SOURCE5 24 0.5633 - angle_coeff @angle:cx-cu-cx harmonic 89.228 63.190 # SOURCE5 12 0.2140 - angle_coeff @angle:cu-c2-ha harmonic 50.414 121.490 # SOURCE5 12 0.1524 - angle_coeff @angle:cd-ce-cg harmonic 68.168 122.270 # SOURCE5 30 0.9028 - angle_coeff @angle:cf-ne-ne harmonic 87.949 113.170 # SOURCE5 15 1.6715 - angle_coeff @angle:c3-c2-no harmonic 82.781 115.940 # SOURCE5 9 0.9963 - angle_coeff @angle:f-cy-f harmonic 120.355 108.560 # SOURCE5 9 1.2393 - angle_coeff @angle:c2-cy-hc harmonic 46.979 112.800 # SOURCE5 10 0.5936 - angle_coeff @angle:c3-c2-cy harmonic 64.260 117.990 # SOURCE5 10 1.8958 - angle_coeff @angle:c-ce-h4 harmonic 46.659 118.080 # SOURCE5 8 2.4522 - angle_coeff @angle:cf-cc-n harmonic 86.203 124.200 # SOURCE5 10 0.8706 - angle_coeff @angle:cd-cc-i harmonic 60.056 124.280 # SOURCE5 14 1.7120 - angle_coeff @angle:ce-cf-cl harmonic 71.390 121.940 # SOURCE5 20 1.2372 - angle_coeff @angle:cl-c3-p5 harmonic 92.521 109.520 # SOURCE5 9 0.8307 - angle_coeff @angle:c2-c3-no harmonic 83.742 107.190 # SOURCE5 9 0.5470 - angle_coeff @angle:ce-nf-nf harmonic 87.949 113.170 # SOURCE5 15 1.6715 - angle_coeff @angle:c1-c3-cx harmonic 66.544 112.350 # SOURCE5 11 0.3186 - angle_coeff @angle:ce-c3-h2 harmonic 46.896 112.270 # SOURCE5 9 0.2011 - angle_coeff @angle:na-cd-na harmonic 115.931 106.600 # SOURCE5 10 1.3968 - angle_coeff @angle:cx-cx-n4 harmonic 113.255 60.300 # SOURCE5 10 0.1253 - angle_coeff @angle:c1-cx-hc harmonic 48.408 114.860 # SOURCE5 6 0.1269 - angle_coeff @angle:cg-ca-nb harmonic 87.852 116.870 # SOURCE5 10 0.6088 - angle_coeff @angle:ce-c2-f harmonic 90.032 122.620 # SOURCE5 11 1.4117 - angle_coeff @angle:cp-ca-cq harmonic 70.964 111.520 # SOURCE5 8 0.0849 - angle_coeff @angle:cl-py-nf harmonic 67.181 109.160 # SOURCE5 79 0.9726 - angle_coeff @angle:ca-c3-cy harmonic 65.233 112.320 # SOURCE5 7 0.8064 - angle_coeff @angle:ch-cd-nd harmonic 85.036 123.030 # SOURCE5 7 0.2371 - angle_coeff @angle:h1-cy-ss harmonic 41.667 111.560 # SOURCE5 6 1.1376 - angle_coeff @angle:h5-cc-n2 harmonic 63.976 123.280 # SOURCE5 5 1.2554 - angle_coeff @angle:cc-na-cy harmonic 64.047 126.730 # SOURCE5 13 0.8228 - angle_coeff @angle:c-c3-no harmonic 83.428 106.990 # SOURCE5 8 1.0618 - angle_coeff @angle:c3-py-c3 harmonic 46.116 105.720 # SOURCE5 10 2.4094 - angle_coeff @angle:hx-c3-n3 harmonic 60.702 111.730 # SOURCE5 10 0.1463 - angle_coeff @angle:cf-cf-nh harmonic 85.786 116.410 # SOURCE5 70 1.9262 - angle_coeff @angle:c3-n3-py harmonic 81.527 118.270 # SOURCE5 8 1.5513 - angle_coeff @angle:h5-c2-os harmonic 64.726 110.950 # SOURCE5 9 1.4177 - angle_coeff @angle:cc-c3-ce harmonic 66.308 110.890 # SOURCE5 7 2.0183 - angle_coeff @angle:n4-c3-p5 harmonic 104.054 106.090 # SOURCE5 10 1.7975 - angle_coeff @angle:ne-cd-ss harmonic 79.536 126.000 # SOURCE5 6 1.6775 - angle_coeff @angle:na-cd-ne harmonic 111.251 122.470 # SOURCE5 7 2.4448 - angle_coeff @angle:cl-c3-h3 harmonic 48.652 107.660 # SOURCE5 10 0.1942 - angle_coeff @angle:h5-c-s harmonic 44.037 123.510 # SOURCE5 6 0.5125 - angle_coeff @angle:cf-ce-ss harmonic 63.673 120.950 # SOURCE5 15 1.8784 - angle_coeff @angle:c3-c2-f harmonic 87.663 113.280 # SOURCE5 8 1.0861 - angle_coeff @angle:h4-c2-oh harmonic 64.512 114.610 # SOURCE5 8 1.2250 - angle_coeff @angle:ne-ce-nf harmonic 108.272 127.960 # SOURCE5 10 1.2321 - angle_coeff @angle:cc-n-cd harmonic 67.143 121.050 # SOURCE5 7 0.3580 - angle_coeff @angle:f-py-f harmonic 90.389 97.510 # SOURCE5 5 0.2281 - angle_coeff @angle:n-cc-os harmonic 110.414 119.020 # SOURCE5 8 1.4066 - angle_coeff @angle:cq-cp-nb harmonic 85.943 120.010 # SOURCE5 14 1.1266 - angle_coeff @angle:c-c-s harmonic 64.027 121.310 # SOURCE5 8 0.9033 - angle_coeff @angle:cf-ce-os harmonic 88.396 120.230 # SOURCE5 8 2.3122 - angle_coeff @angle:br-ce-c2 harmonic 64.169 120.520 # SOURCE5 8 0.4148 - angle_coeff @angle:cp-nb-na harmonic 87.511 118.110 # SOURCE5 5 0.5760 - angle_coeff @angle:n-s6-oh harmonic 123.280 97.300 # SOURCE5 8 0.9381 - angle_coeff @angle:cd-c3-h2 harmonic 47.679 110.470 # SOURCE5 12 1.1111 - angle_coeff @angle:nb-ca-sy harmonic 81.256 115.730 # SOURCE5 6 0.4033 - angle_coeff @angle:na-sy-o harmonic 122.952 105.300 # SOURCE5 5 1.0811 - angle_coeff @angle:hx-cx-hx harmonic 37.969 115.770 # SOURCE5 9 0.0901 - angle_coeff @angle:cd-cf-ne harmonic 86.147 122.390 # SOURCE5 7 1.4919 - angle_coeff @angle:h5-c-oh harmonic 65.262 109.490 # SOURCE5 7 0.3600 - angle_coeff @angle:cy-n-cy harmonic 71.371 94.550 # SOURCE5 5 0.6286 - angle_coeff @angle:br-c3-no harmonic 81.143 106.960 # SOURCE5 6 2.2092 - angle_coeff @angle:c2-ss-s4 harmonic 73.233 92.420 # SOURCE5 8 0.4009 - angle_coeff @angle:c3-nh-o harmonic 85.477 117.530 # SOURCE5 7 1.0041 - angle_coeff @angle:br-cc-ss harmonic 65.672 120.060 # SOURCE5 6 0.2609 - angle_coeff @angle:c-ce-ss harmonic 64.495 113.230 # SOURCE5 6 1.9344 - angle_coeff @angle:c3-n-n3 harmonic 82.135 117.560 # SOURCE5 6 2.4546 - angle_coeff @angle:h5-ca-na harmonic 62.521 115.800 # SOURCE5 8 0.4738 - angle_coeff @angle:n2-nh-oh harmonic 106.301 117.890 # SOURCE5 6 0.2008 - angle_coeff @angle:c2-c3-p5 harmonic 80.813 112.220 # SOURCE5 6 0.6523 - angle_coeff @angle:c3-cx-nh harmonic 82.121 116.580 # SOURCE5 7 1.1795 - angle_coeff @angle:c2-cc-ss harmonic 62.687 127.480 # SOURCE5 6 0.3389 - angle_coeff @angle:c-ca-na harmonic 84.333 117.810 # SOURCE5 7 2.2477 - angle_coeff @angle:cl-c2-n2 harmonic 91.772 121.450 # SOURCE5 8 0.8251 - angle_coeff @angle:n2-s4-ne harmonic 122.203 104.290 # SOURCE5 8 0.9503 - angle_coeff @angle:nc-c-s harmonic 82.136 124.470 # SOURCE5 7 1.3793 - angle_coeff @angle:o-sy-ss harmonic 85.092 107.590 # SOURCE5 7 2.0694 - angle_coeff @angle:c2-ce-ss harmonic 62.956 123.860 # SOURCE5 5 1.0553 - angle_coeff @angle:c3-cx-ca harmonic 64.734 117.010 # SOURCE5 6 1.1320 - angle_coeff @angle:cc-cc-nf harmonic 87.342 121.680 # SOURCE5 7 1.9093 - angle_coeff @angle:ca-nd-cd harmonic 73.420 104.240 # SOURCE5 8 0.2625 - angle_coeff @angle:cc-n2-oh harmonic 89.258 113.250 # SOURCE5 7 1.6484 - angle_coeff @angle:ca-os-sy harmonic 63.798 118.010 # SOURCE5 8 2.0392 - angle_coeff @angle:hx-c3-p5 harmonic 54.750 107.590 # SOURCE5 7 1.8329 - angle_coeff @angle:ca-ce-n harmonic 83.340 118.990 # SOURCE5 8 0.3821 - angle_coeff @angle:h4-ce-sx harmonic 41.742 115.270 # SOURCE5 5 0.1053 - angle_coeff @angle:c3-ce-ne harmonic 83.806 116.230 # SOURCE5 5 1.2988 - angle_coeff @angle:c1-n1-ce harmonic 61.729 176.870 # SOURCE5 7 0.6686 - angle_coeff @angle:c3-n2-cd harmonic 67.858 117.010 # SOURCE5 6 1.8279 - angle_coeff @angle:cc-c3-h2 harmonic 47.679 110.470 # SOURCE5 12 1.1111 - angle_coeff @angle:ca-ce-cg harmonic 67.208 116.470 # SOURCE5 5 1.0847 - angle_coeff @angle:c2-cc-na harmonic 86.738 123.270 # SOURCE5 6 1.9888 - angle_coeff @angle:ca-c3-s4 harmonic 63.907 109.520 # SOURCE5 7 1.3239 - angle_coeff @angle:n2-cf-nf harmonic 111.801 120.690 # SOURCE5 6 1.4522 - angle_coeff @angle:ce-cf-ss harmonic 63.673 120.950 # SOURCE5 15 1.8784 - angle_coeff @angle:c3-cx-ss harmonic 62.514 114.160 # SOURCE5 7 0.1562 - angle_coeff @angle:nh-ce-nh harmonic 108.620 119.710 # SOURCE5 6 0.4946 - angle_coeff @angle:cd-c-ne harmonic 87.008 112.220 # SOURCE5 6 0.1806 - angle_coeff @angle:na-c3-ss harmonic 82.873 103.150 # SOURCE5 8 0.3361 - angle_coeff @angle:cf-cf-os harmonic 86.756 115.190 # SOURCE5 15 2.1777 - angle_coeff @angle:cx-c3-h2 harmonic 46.468 114.010 # SOURCE5 8 0.8649 - angle_coeff @angle:cv-ss-cy harmonic 79.244 82.620 # SOURCE5 8 0.2654 - angle_coeff @angle:ss-cy-ss harmonic 68.296 95.040 # SOURCE5 6 0.9436 - angle_coeff @angle:ce-cx-os harmonic 82.835 117.210 # SOURCE5 6 1.3466 - angle_coeff @angle:nb-ca-ne harmonic 109.027 121.410 # SOURCE5 6 1.6965 - angle_coeff @angle:br-ca-nb harmonic 81.701 116.350 # SOURCE5 5 0.4508 - angle_coeff @angle:c3-nh-os harmonic 84.400 110.370 # SOURCE5 6 2.4123 - angle_coeff @angle:c2-nh-p5 harmonic 81.068 125.900 # SOURCE5 6 1.8594 - angle_coeff @angle:br-ca-cp harmonic 63.564 121.390 # SOURCE5 7 0.3403 - angle_coeff @angle:cc-ce-cc harmonic 67.224 116.170 # SOURCE5 6 0.4089 - angle_coeff @angle:c3-nh-s6 harmonic 63.928 116.490 # SOURCE5 6 0.5375 - angle_coeff @angle:cx-c3-na harmonic 82.551 114.780 # SOURCE5 7 1.7481 - angle_coeff @angle:ca-os-p3 harmonic 85.566 110.460 # SOURCE5 5 0.0025 - angle_coeff @angle:ce-cf-sy harmonic 62.892 123.190 # SOURCE5 5 0.3760 - angle_coeff @angle:ca-n2-n1 harmonic 92.483 118.480 # SOURCE5 5 0.1464 - angle_coeff @angle:cd-cd-no harmonic 82.299 125.950 # SOURCE5 5 2.2787 - angle_coeff @angle:na-n2-os harmonic 113.058 104.340 # SOURCE5 6 0.3185 - angle_coeff @angle:ce-c3-f harmonic 88.332 110.310 # SOURCE5 6 0.9204 - angle_coeff @angle:cx-cc-na harmonic 81.840 127.210 # SOURCE5 7 2.0873 - angle_coeff @angle:n-n2-na harmonic 113.870 106.040 # SOURCE5 6 0.3975 - angle_coeff @angle:c3-cf-cc harmonic 67.117 117.430 # SOURCE5 5 2.0116 - angle_coeff @angle:ca-na-cy harmonic 63.636 128.060 # SOURCE5 7 0.2603 - angle_coeff @angle:h1-c3-py harmonic 54.323 109.380 # SOURCE5 7 0.4767 - angle_coeff @angle:cy-s6-cy harmonic 75.496 86.770 # SOURCE5 5 1.5405 - angle_coeff @angle:ce-ce-s4 harmonic 63.624 119.120 # SOURCE5 6 0.0093 - angle_coeff @angle:c3-p3-cy harmonic 45.442 103.850 # SOURCE5 6 0.6245 - angle_coeff @angle:h2-cx-os harmonic 60.942 114.700 # SOURCE5 7 1.4166 - angle_coeff @angle:c-c-ce harmonic 64.646 115.440 # SOURCE5 5 1.0373 - angle_coeff @angle:ce-cy-h1 harmonic 46.242 115.490 # SOURCE5 5 0.2559 - angle_coeff @angle:cx-c3-ss harmonic 64.879 105.420 # SOURCE5 7 0.4078 - angle_coeff @angle:cg-ce-ss harmonic 63.731 118.190 # SOURCE5 5 1.0760 - angle_coeff @angle:br-cy-cy harmonic 61.847 119.270 # SOURCE5 6 1.4624 - angle_coeff @angle:c-cy-cl harmonic 71.094 112.180 # SOURCE5 5 2.4165 - angle_coeff @angle:c-cx-n harmonic 81.704 120.510 # SOURCE5 7 1.7811 - angle_coeff @angle:br-c3-f harmonic 82.493 109.620 # SOURCE5 7 0.6251 - angle_coeff @angle:c3-n4-cy harmonic 63.514 112.130 # SOURCE5 5 0.7180 - angle_coeff @angle:ce-cv-ss harmonic 61.912 130.090 # SOURCE5 7 2.1973 - angle_coeff @angle:cc-cd-i harmonic 60.200 124.280 # SOURCE5 14 1.7120 - angle_coeff @angle:c2-ss-ca harmonic 73.005 102.780 # SOURCE5 5 0.7426 - angle_coeff @angle:c-cx-ce harmonic 64.969 116.840 # SOURCE5 7 1.2393 - angle_coeff @angle:cy-nh-cy harmonic 71.537 93.310 # SOURCE5 6 0.3047 - angle_coeff @angle:cx-c-h4 harmonic 46.665 115.380 # SOURCE5 7 0.1819 - angle_coeff @angle:c-n4-c3 harmonic 63.969 108.760 # SOURCE5 7 1.5097 - angle_coeff @angle:f-cy-py harmonic 99.595 113.190 # SOURCE5 8 0.9744 - angle_coeff @angle:n2-c3-ss harmonic 80.436 109.390 # SOURCE5 5 1.4343 - angle_coeff @angle:c3-ss-cf harmonic 71.418 101.280 # SOURCE5 6 2.4411 - angle_coeff @angle:ce-cy-hc harmonic 46.374 114.840 # SOURCE5 5 0.4991 - angle_coeff @angle:br-cc-nc harmonic 82.466 116.250 # SOURCE5 5 0.0824 - angle_coeff @angle:h3-c3-n harmonic 61.280 109.880 # SOURCE5 6 0.7497 - angle_coeff @angle:ca-ne-cd harmonic 67.557 123.670 # SOURCE5 5 2.0742 - angle_coeff @angle:cx-n-cy harmonic 64.984 116.210 # SOURCE5 6 0.4758 - angle_coeff @angle:cl-c3-s4 harmonic 71.477 111.990 # SOURCE5 6 1.5116 - angle_coeff @angle:cp-cq-nb harmonic 85.943 120.010 # SOURCE5 14 1.1266 - angle_coeff @angle:cc-cd-o harmonic 86.659 136.060 # SOURCE5 5 0.5251 - angle_coeff @angle:hx-cy-hx harmonic 38.598 110.800 # SOURCE5 5 0.4155 - angle_coeff @angle:cc-na-sy harmonic 61.877 125.170 # SOURCE5 5 1.1548 - angle_coeff @angle:h1-cy-na harmonic 62.857 106.380 # SOURCE5 5 0.0918 - angle_coeff @angle:h4-cf-sy harmonic 42.563 115.000 # SOURCE5 20 1.1588 - angle_coeff @angle:c-p5-c3 harmonic 44.432 111.280 # SOURCE5 6 2.1227 - angle_coeff @angle:ca-c-nc harmonic 84.546 117.030 # SOURCE5 5 0.2959 - angle_coeff @angle:c3-os-sy harmonic 63.872 115.050 # SOURCE5 5 0.9975 - angle_coeff @angle:cd-ne-sy harmonic 65.441 120.780 # SOURCE5 5 1.2762 - angle_coeff @angle:cx-ca-nb harmonic 85.768 116.900 # SOURCE5 5 0.8439 - angle_coeff @angle:nc-ss-ss harmonic 93.760 97.440 # SOURCE5 6 0.0880 - angle_coeff @angle:hp-p5-os harmonic 45.642 103.080 # SOURCE5 5 0.8064 - angle_coeff @angle:ca-n-oh harmonic 84.294 115.620 # SOURCE5 5 1.0474 - angle_coeff @angle:c3-s6-ne harmonic 91.348 108.190 # SOURCE5 5 0.2914 - angle_coeff @angle:c1-cx-h1 harmonic 48.407 114.800 # SOURCE5 5 0.4789 - angle_coeff @angle:na-c3-oh harmonic 109.816 108.590 # SOURCE5 6 1.4542 - angle_coeff @angle:n-nc-nd harmonic 109.773 119.880 # SOURCE5 5 0.1982 - angle_coeff @angle:c3-na-nb harmonic 85.173 113.140 # SOURCE5 5 0.4557 - angle_coeff @angle:ne-c-os harmonic 113.522 112.010 # SOURCE5 5 1.9012 - angle_coeff @angle:br-ce-ce harmonic 64.975 115.220 # SOURCE5 6 0.2328 - angle_coeff @angle:cc-c2-oh harmonic 91.119 115.180 # SOURCE5 6 0.1517 - angle_coeff @angle:c1-cx-os harmonic 84.507 117.430 # SOURCE5 5 0.5408 - angle_coeff @angle:nc-cc-os harmonic 109.642 121.720 # SOURCE5 5 2.3919 - angle_coeff @angle:br-ce-cf harmonic 63.865 121.600 # SOURCE5 5 1.8246 - angle_coeff @angle:cy-c3-f harmonic 87.269 111.480 # SOURCE5 5 0.6981 - angle_coeff @angle:h5-ce-ne harmonic 62.727 113.650 # SOURCE5 5 0.5892 - angle_coeff @angle:n3-py-n3 harmonic 78.976 104.560 # SOURCE5 5 0.5659 - angle_coeff @angle:br-cc-ca harmonic 62.532 126.640 # SOURCE5 5 0.3204 - angle_coeff @angle:f-c3-na harmonic 113.041 110.410 # SOURCE5 5 0.7067 - angle_coeff @angle:cc-c3-s4 harmonic 63.350 112.000 # SOURCE5 5 0.1216 - angle_coeff @angle:ce-cf-sx harmonic 64.738 112.970 # SOURCE5 5 1.7021 - angle_coeff @angle:cc-cc-i harmonic 59.680 125.790 # SOURCE5 5 1.4784 - angle_coeff @angle:c-cg-ch harmonic 58.652 176.690 # SOURCE5 5 0.2913 - angle_coeff @angle:ce-c3-hx harmonic 47.212 110.880 # SOURCE5 5 0.3335 - angle_coeff @angle:cd-na-cy harmonic 64.047 126.730 # SOURCE5 13 0.8228 - angle_coeff @angle:br-c3-c2 harmonic 63.737 111.170 # SOURCE5 5 1.2445 - angle_coeff @angle:ce-ce-cg harmonic 68.210 114.640 # SOURCE5 5 0.4759 - angle_coeff @angle:cl-cd-nd harmonic 90.599 121.290 # SOURCE5 5 0.8123 - angle_coeff @angle:n-ca-na harmonic 109.145 117.170 # SOURCE5 5 0.3934 - angle_coeff @angle:cx-cd-nd harmonic 83.980 121.600 # SOURCE5 5 0.1341 - angle_coeff @angle:cl-p5-os harmonic 69.550 104.530 # SOURCE5 5 0.1303 - angle_coeff @angle:cx-ss-cy harmonic 73.867 91.640 # SOURCE5 5 0.0761 - angle_coeff @angle:cc-cg-ch harmonic 59.342 177.060 # SOURCE5 5 0.7516 - angle_coeff @angle:cc-sy-oh harmonic 92.772 104.120 # SOURCE5 5 0.3761 - angle_coeff @angle:cq-ca-os harmonic 87.894 116.910 # SOURCE5 38 1.2997 - angle_coeff @angle:ca-cd-ca harmonic 65.280 122.940 # SOURCE5 37 2.3284 - angle_coeff @angle:f-py-nf harmonic 83.682 108.600 # SOURCE5 47 0.7739 - angle_coeff @angle:ca-nh-cf harmonic 65.017 127.740 # SOURCE5 32 0.9569 - angle_coeff @angle:cf-cx-cx harmonic 64.347 118.620 # SOURCE5 40 1.7472 - angle_coeff @angle:py-nf-py harmonic 111.020 121.410 # SOURCE5 34 1.5196 - angle_coeff @angle:c-cc-ss harmonic 62.961 121.970 # SOURCE5 29 2.1476 - angle_coeff @angle:cc-na-cx harmonic 66.440 116.390 # SOURCE5 14 0.5535 - angle_coeff @angle:c2-cf-cx harmonic 66.366 122.740 # SOURCE5 23 1.5745 - angle_coeff @angle:ce-cd-os harmonic 87.197 123.070 # SOURCE5 15 1.3662 - angle_coeff @angle:cd-cc-cx harmonic 66.301 124.150 # SOURCE5 10 1.8770 - angle_coeff @angle:cf-n1-n1 harmonic 77.561 177.620 # SOURCE5 10 0.5740 - angle_coeff @angle:cf-n-hn harmonic 48.071 113.830 # SOURCE5 11 1.3642 - angle_coeff @angle:ce-ce-nf harmonic 86.585 120.790 # SOURCE5 9 1.8014 - angle_coeff @angle:cf-no-o harmonic 86.024 118.220 # SOURCE5 11 0.7792 - angle_coeff @angle:h4-cf-nh harmonic 62.318 115.580 # SOURCE5 10 0.8050 - angle_coeff @angle:nf-c-s harmonic 82.148 124.230 # SOURCE5 9 1.7990 - angle_coeff @angle:na-cd-sh harmonic 79.224 122.950 # SOURCE5 9 1.1542 - angle_coeff @angle:cc-cy-hc harmonic 48.302 107.200 # SOURCE5 8 0.5300 - angle_coeff @angle:cf-cc-na harmonic 85.967 124.930 # SOURCE5 9 0.9918 - angle_coeff @angle:c-cf-h4 harmonic 46.659 118.080 # SOURCE5 8 2.4522 - angle_coeff @angle:ce-cd-n harmonic 86.203 124.200 # SOURCE5 10 0.8706 - angle_coeff @angle:cf-c3-h2 harmonic 46.902 112.270 # SOURCE5 9 0.2011 - angle_coeff @angle:na-cc-na harmonic 115.931 106.600 # SOURCE5 10 1.3968 - angle_coeff @angle:ch-ca-nb harmonic 87.852 116.870 # SOURCE5 10 0.6088 - angle_coeff @angle:cf-c2-f harmonic 90.032 122.620 # SOURCE5 11 1.4117 - angle_coeff @angle:cg-cc-nc harmonic 85.036 123.030 # SOURCE5 7 0.2371 - angle_coeff @angle:h5-cd-n2 harmonic 63.978 123.280 # SOURCE5 5 1.2554 - angle_coeff @angle:cd-c3-cf harmonic 66.313 110.890 # SOURCE5 7 2.0183 - angle_coeff @angle:nf-cc-ss harmonic 79.536 126.000 # SOURCE5 6 1.6775 - angle_coeff @angle:na-cc-nf harmonic 111.251 122.470 # SOURCE5 7 2.4448 - angle_coeff @angle:nf-cf-ne harmonic 108.272 127.960 # SOURCE5 10 1.2321 - angle_coeff @angle:n-cd-os harmonic 110.414 119.020 # SOURCE5 8 1.4066 - angle_coeff @angle:ce-cf-os harmonic 88.396 120.230 # SOURCE5 8 2.3122 - angle_coeff @angle:br-cf-c2 harmonic 64.169 120.520 # SOURCE5 8 0.4148 - angle_coeff @angle:cq-nb-na harmonic 87.511 118.110 # SOURCE5 5 0.5760 - angle_coeff @angle:cc-ce-nf harmonic 86.147 122.390 # SOURCE5 7 1.4919 - angle_coeff @angle:cf-s4-ss harmonic 74.492 88.650 # SOURCE5 8 0.4156 - angle_coeff @angle:br-cd-ss harmonic 65.672 120.060 # SOURCE5 6 0.2609 - angle_coeff @angle:c-cf-ss harmonic 64.495 113.230 # SOURCE5 6 1.9344 - angle_coeff @angle:c2-cd-ss harmonic 62.687 127.480 # SOURCE5 6 0.3389 - angle_coeff @angle:n2-s4-nf harmonic 122.203 104.290 # SOURCE5 8 0.9503 - angle_coeff @angle:nd-c-s harmonic 82.136 124.470 # SOURCE5 7 1.3793 - angle_coeff @angle:c2-cf-ss harmonic 62.956 123.860 # SOURCE5 5 1.0553 - angle_coeff @angle:cd-cd-ne harmonic 87.342 121.680 # SOURCE5 7 1.9093 - angle_coeff @angle:ca-nc-cc harmonic 73.420 104.240 # SOURCE5 8 0.2625 - angle_coeff @angle:cd-n2-oh harmonic 89.258 113.250 # SOURCE5 7 1.6484 - angle_coeff @angle:ca-cf-n harmonic 83.340 118.990 # SOURCE5 8 0.3821 - angle_coeff @angle:h4-cf-sx harmonic 41.742 115.270 # SOURCE5 5 0.1053 - angle_coeff @angle:c3-cf-nf harmonic 83.812 116.230 # SOURCE5 5 1.2988 - angle_coeff @angle:c1-n1-cf harmonic 61.729 176.870 # SOURCE5 7 0.6686 - angle_coeff @angle:c3-n2-cc harmonic 67.858 117.010 # SOURCE5 6 1.8279 - angle_coeff @angle:ca-cf-ch harmonic 67.208 116.470 # SOURCE5 5 1.0847 - angle_coeff @angle:c2-cd-na harmonic 86.738 123.270 # SOURCE5 6 1.9888 - angle_coeff @angle:n2-ce-ne harmonic 111.801 120.690 # SOURCE5 6 1.4522 - angle_coeff @angle:nh-cf-nh harmonic 108.620 119.710 # SOURCE5 6 0.4946 - angle_coeff @angle:cc-c-nf harmonic 87.008 112.220 # SOURCE5 6 0.1806 - angle_coeff @angle:cf-cx-os harmonic 82.835 117.210 # SOURCE5 6 1.3466 - angle_coeff @angle:nb-ca-nf harmonic 109.027 121.410 # SOURCE5 6 1.6965 - angle_coeff @angle:br-ca-cq harmonic 63.564 121.390 # SOURCE5 7 0.3403 - angle_coeff @angle:cd-cf-cd harmonic 67.224 116.170 # SOURCE5 6 0.4089 - angle_coeff @angle:cf-ce-sy harmonic 62.892 123.190 # SOURCE5 5 0.3760 - angle_coeff @angle:cc-cc-no harmonic 82.299 125.950 # SOURCE5 5 2.2787 - angle_coeff @angle:cf-c3-f harmonic 88.340 110.310 # SOURCE5 6 0.9204 - angle_coeff @angle:cx-cd-na harmonic 81.840 127.210 # SOURCE5 7 2.0873 - angle_coeff @angle:c3-ce-cd harmonic 67.111 117.430 # SOURCE5 5 2.0116 - angle_coeff @angle:cf-cf-s4 harmonic 63.624 119.120 # SOURCE5 6 0.0093 - angle_coeff @angle:c-c-cf harmonic 64.646 115.440 # SOURCE5 5 1.0373 - angle_coeff @angle:cf-cy-h1 harmonic 46.242 115.490 # SOURCE5 5 0.2559 - angle_coeff @angle:ch-cf-ss harmonic 63.731 118.190 # SOURCE5 5 1.0760 - angle_coeff @angle:cf-cv-ss harmonic 61.912 130.090 # SOURCE5 7 2.1973 - angle_coeff @angle:c-cx-cf harmonic 64.969 116.840 # SOURCE5 7 1.2393 - angle_coeff @angle:c3-ss-ce harmonic 71.418 101.280 # SOURCE5 6 2.4411 - angle_coeff @angle:cf-cy-hc harmonic 46.374 114.840 # SOURCE5 5 0.4991 - angle_coeff @angle:br-cd-nd harmonic 82.466 116.250 # SOURCE5 5 0.0824 - angle_coeff @angle:ca-nf-cc harmonic 67.557 123.670 # SOURCE5 5 2.0742 - angle_coeff @angle:cd-cc-o harmonic 86.659 136.060 # SOURCE5 5 0.5251 - angle_coeff @angle:cd-na-sy harmonic 61.877 125.170 # SOURCE5 5 1.1548 - angle_coeff @angle:ca-c-nd harmonic 84.546 117.030 # SOURCE5 5 0.2959 - angle_coeff @angle:cc-nf-sy harmonic 65.441 120.780 # SOURCE5 5 1.2762 - angle_coeff @angle:nd-ss-ss harmonic 93.760 97.440 # SOURCE5 6 0.0880 - angle_coeff @angle:c3-s6-nf harmonic 91.348 108.190 # SOURCE5 5 0.2914 - angle_coeff @angle:n-nd-nc harmonic 109.773 119.880 # SOURCE5 5 0.1982 - angle_coeff @angle:nf-c-os harmonic 113.522 112.010 # SOURCE5 5 1.9012 - angle_coeff @angle:br-cf-cf harmonic 64.975 115.220 # SOURCE5 6 0.2328 - angle_coeff @angle:cd-c2-oh harmonic 91.119 115.180 # SOURCE5 6 0.1517 - angle_coeff @angle:nd-cd-os harmonic 109.642 121.720 # SOURCE5 5 2.3919 - angle_coeff @angle:br-cf-ce harmonic 63.865 121.600 # SOURCE5 5 1.8246 - angle_coeff @angle:h5-cf-nf harmonic 62.727 113.650 # SOURCE5 5 0.5892 - angle_coeff @angle:br-cd-ca harmonic 62.532 126.640 # SOURCE5 5 0.3204 - angle_coeff @angle:cd-c3-s4 harmonic 63.350 112.000 # SOURCE5 5 0.1216 - angle_coeff @angle:cf-ce-sx harmonic 64.738 112.970 # SOURCE5 5 1.7021 - angle_coeff @angle:cd-cd-i harmonic 59.818 125.790 # SOURCE5 5 1.4784 - angle_coeff @angle:c-ch-cg harmonic 58.652 176.690 # SOURCE5 5 0.2913 - angle_coeff @angle:cf-c3-hx harmonic 47.217 110.880 # SOURCE5 5 0.3335 - angle_coeff @angle:cf-cf-ch harmonic 68.210 114.640 # SOURCE5 5 0.4759 - angle_coeff @angle:cl-cc-nc harmonic 90.599 121.290 # SOURCE5 5 0.8123 - angle_coeff @angle:cx-cc-nc harmonic 83.980 121.600 # SOURCE5 5 0.1341 - angle_coeff @angle:cd-ch-cg harmonic 59.342 177.060 # SOURCE5 5 0.7516 - angle_coeff @angle:cd-sy-oh harmonic 92.772 104.120 # SOURCE5 5 0.3761 - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw - @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow - @angle:br-c1-br @atom:br @atom:c1 @atom:br - @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1 - @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1 - @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2 - @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3 - @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca - @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl - @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f - @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha - @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc - @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i - @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1 - @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2 - @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3 - @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4 - @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n - @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na - @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh - @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no - @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o - @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh - @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os - @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2 - @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3 - @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4 - @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5 - @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4 - @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6 - @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s - @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh - @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss - @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2 - @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce - @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1 - @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o - @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2 - @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3 - @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg - @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1 - @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca - @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1 - @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha - @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha - @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl - @angle:f-c1-f @atom:f @atom:c1 @atom:f - @angle:i-c1-i @atom:i @atom:c1 @atom:i - @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1 - @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3 - @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh - @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os - @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3 - @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss - @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2 - @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o - @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s - @angle:n3-c1-n3 @atom:n3 @atom:c1 @atom:n3 - @angle:n4-c1-n4 @atom:n4 @atom:c1 @atom:n4 - @angle:na-c1-na @atom:na @atom:c1 @atom:na - @angle:ne-c1-o @atom:ne @atom:c1 @atom:o - @angle:ne-c1-s @atom:ne @atom:c1 @atom:s - @angle:nf-c1-o @atom:nf @atom:c1 @atom:o - @angle:nh-c1-nh @atom:nh @atom:c1 @atom:nh - @angle:n-c1-n @atom:n @atom:c1 @atom:n - @angle:no-c1-no @atom:no @atom:c1 @atom:no - @angle:oh-c1-oh @atom:oh @atom:c1 @atom:oh - @angle:o-c1-o @atom:o @atom:c1 @atom:o - @angle:os-c1-os @atom:os @atom:c1 @atom:os - @angle:p2-c1-p2 @atom:p2 @atom:c1 @atom:p2 - @angle:p3-c1-p3 @atom:p3 @atom:c1 @atom:p3 - @angle:p4-c1-p4 @atom:p4 @atom:c1 @atom:p4 - @angle:p5-c1-p5 @atom:p5 @atom:c1 @atom:p5 - @angle:s2-c1-s2 @atom:s2 @atom:c1 @atom:s2 - @angle:s4-c1-s4 @atom:s4 @atom:c1 @atom:s4 - @angle:s6-c1-s6 @atom:s6 @atom:c1 @atom:s6 - @angle:sh-c1-sh @atom:sh @atom:c1 @atom:sh - @angle:s-c1-s @atom:s @atom:c1 @atom:s - @angle:ss-c1-ss @atom:ss @atom:c1 @atom:ss - @angle:br-c2-br @atom:br @atom:c2 @atom:br - @angle:br-c2-c2 @atom:br @atom:c2 @atom:c2 - @angle:br-c2-c3 @atom:br @atom:c2 @atom:c3 - @angle:br-c2-ce @atom:br @atom:c2 @atom:ce - @angle:br-c2-h4 @atom:br @atom:c2 @atom:h4 - @angle:br-c2-ha @atom:br @atom:c2 @atom:ha - @angle:c1-c2-c1 @atom:c1 @atom:c2 @atom:c1 - @angle:c1-c2-c2 @atom:c1 @atom:c2 @atom:c2 - @angle:c1-c2-c3 @atom:c1 @atom:c2 @atom:c3 - @angle:c1-c2-f @atom:c1 @atom:c2 @atom:f - @angle:c1-c2-ha @atom:c1 @atom:c2 @atom:ha - @angle:c2-c2-c2 @atom:c2 @atom:c2 @atom:c2 - @angle:c2-c2-c3 @atom:c2 @atom:c2 @atom:c3 - @angle:c2-c2-ca @atom:c2 @atom:c2 @atom:ca - @angle:c2-c2-cc @atom:c2 @atom:c2 @atom:cc - @angle:c2-c2-cd @atom:c2 @atom:c2 @atom:cd - @angle:c2-c2-cl @atom:c2 @atom:c2 @atom:cl - @angle:c2-c2-cx @atom:c2 @atom:c2 @atom:cx - @angle:c2-c2-cy @atom:c2 @atom:c2 @atom:cy - @angle:c2-c2-f @atom:c2 @atom:c2 @atom:f - @angle:c2-c2-h4 @atom:c2 @atom:c2 @atom:h4 - @angle:c2-c2-ha @atom:c2 @atom:c2 @atom:ha - @angle:c2-c2-hc @atom:c2 @atom:c2 @atom:hc - @angle:c2-c2-hx @atom:c2 @atom:c2 @atom:hx - @angle:c2-c2-i @atom:c2 @atom:c2 @atom:i - @angle:c2-c2-n1 @atom:c2 @atom:c2 @atom:n1 - @angle:c2-c2-n2 @atom:c2 @atom:c2 @atom:n2 - @angle:c2-c2-n3 @atom:c2 @atom:c2 @atom:n3 - @angle:c2-c2-n4 @atom:c2 @atom:c2 @atom:n4 - @angle:c2-c2-n @atom:c2 @atom:c2 @atom:n - @angle:c2-c2-na @atom:c2 @atom:c2 @atom:na - @angle:c2-c2-nh @atom:c2 @atom:c2 @atom:nh - @angle:c2-c2-no @atom:c2 @atom:c2 @atom:no - @angle:c2-c2-o @atom:c2 @atom:c2 @atom:o - @angle:c2-c2-oh @atom:c2 @atom:c2 @atom:oh - @angle:c2-c2-os @atom:c2 @atom:c2 @atom:os - @angle:c2-c2-p2 @atom:c2 @atom:c2 @atom:p2 - @angle:c2-c2-p3 @atom:c2 @atom:c2 @atom:p3 - @angle:c2-c2-p4 @atom:c2 @atom:c2 @atom:p4 - @angle:c2-c2-p5 @atom:c2 @atom:c2 @atom:p5 - @angle:c2-c2-s4 @atom:c2 @atom:c2 @atom:s4 - @angle:c2-c2-s6 @atom:c2 @atom:c2 @atom:s6 - @angle:c2-c2-s @atom:c2 @atom:c2 @atom:s - @angle:c2-c2-sh @atom:c2 @atom:c2 @atom:sh - @angle:c2-c2-ss @atom:c2 @atom:c2 @atom:ss - @angle:c3-c2-c3 @atom:c3 @atom:c2 @atom:c3 - @angle:c3-c2-cc @atom:c3 @atom:c2 @atom:cc - @angle:c3-c2-cd @atom:c3 @atom:c2 @atom:cd - @angle:c3-c2-ce @atom:c3 @atom:c2 @atom:ce - @angle:c3-c2-cf @atom:c3 @atom:c2 @atom:cf - @angle:c3-c2-h4 @atom:c3 @atom:c2 @atom:h4 - @angle:c3-c2-ha @atom:c3 @atom:c2 @atom:ha - @angle:c3-c2-hc @atom:c3 @atom:c2 @atom:hc - @angle:c3-c2-n2 @atom:c3 @atom:c2 @atom:n2 - @angle:c3-c2-n @atom:c3 @atom:c2 @atom:n - @angle:c3-c2-na @atom:c3 @atom:c2 @atom:na - @angle:c3-c2-ne @atom:c3 @atom:c2 @atom:ne - @angle:c3-c2-nf @atom:c3 @atom:c2 @atom:nf - @angle:c3-c2-nh @atom:c3 @atom:c2 @atom:nh - @angle:c3-c2-o @atom:c3 @atom:c2 @atom:o - @angle:c3-c2-oh @atom:c3 @atom:c2 @atom:oh - @angle:c3-c2-os @atom:c3 @atom:c2 @atom:os - @angle:c3-c2-p2 @atom:c3 @atom:c2 @atom:p2 - @angle:c3-c2-s @atom:c3 @atom:c2 @atom:s - @angle:c3-c2-ss @atom:c3 @atom:c2 @atom:ss - @angle:ca-c2-ca @atom:ca @atom:c2 @atom:ca - @angle:ca-c2-hc @atom:ca @atom:c2 @atom:hc - @angle:c-c2-c2 @atom:c @atom:c2 @atom:c2 - @angle:c-c2-c3 @atom:c @atom:c2 @atom:c3 - @angle:c-c2-c @atom:c @atom:c2 @atom:c - @angle:cc-c2-h4 @atom:cc @atom:c2 @atom:h4 - @angle:cc-c2-ha @atom:cc @atom:c2 @atom:ha - @angle:cc-c2-nh @atom:cc @atom:c2 @atom:nh - @angle:cc-c2-o @atom:cc @atom:c2 @atom:o - @angle:cd-c2-ha @atom:cd @atom:c2 @atom:ha - @angle:ce-c2-cl @atom:ce @atom:c2 @atom:cl - @angle:ce-c2-h4 @atom:ce @atom:c2 @atom:h4 - @angle:ce-c2-ha @atom:ce @atom:c2 @atom:ha - @angle:ce-c2-na @atom:ce @atom:c2 @atom:na - @angle:ce-c2-nh @atom:ce @atom:c2 @atom:nh - @angle:ce-c2-no @atom:ce @atom:c2 @atom:no - @angle:ce-c2-o @atom:ce @atom:c2 @atom:o - @angle:ce-c2-oh @atom:ce @atom:c2 @atom:oh - @angle:ce-c2-os @atom:ce @atom:c2 @atom:os - @angle:cf-c2-ha @atom:cf @atom:c2 @atom:ha - @angle:c-c2-ha @atom:c @atom:c2 @atom:ha - @angle:c-c2-hc @atom:c @atom:c2 @atom:hc - @angle:cl-c2-cl @atom:cl @atom:c2 @atom:cl - @angle:cl-c2-h4 @atom:cl @atom:c2 @atom:h4 - @angle:cl-c2-ha @atom:cl @atom:c2 @atom:ha - @angle:cx-c2-ha @atom:cx @atom:c2 @atom:ha - @angle:f-c2-f @atom:f @atom:c2 @atom:f - @angle:f-c2-ha @atom:f @atom:c2 @atom:ha - @angle:h4-c2-n2 @atom:h4 @atom:c2 @atom:n2 - @angle:h4-c2-n @atom:h4 @atom:c2 @atom:n - @angle:h4-c2-na @atom:h4 @atom:c2 @atom:na - @angle:h4-c2-ne @atom:h4 @atom:c2 @atom:ne - @angle:h4-c2-nh @atom:h4 @atom:c2 @atom:nh - @angle:h4-c2-no @atom:h4 @atom:c2 @atom:no - @angle:h4-c2-os @atom:h4 @atom:c2 @atom:os - @angle:h4-c2-ss @atom:h4 @atom:c2 @atom:ss - @angle:h5-c2-n2 @atom:h5 @atom:c2 @atom:n2 - @angle:h5-c2-na @atom:h5 @atom:c2 @atom:na - @angle:h5-c2-ne @atom:h5 @atom:c2 @atom:ne - @angle:h5-c2-nh @atom:h5 @atom:c2 @atom:nh - @angle:ha-c2-ha @atom:ha @atom:c2 @atom:ha - @angle:ha-c2-n1 @atom:ha @atom:c2 @atom:n1 - @angle:ha-c2-n2 @atom:ha @atom:c2 @atom:n2 - @angle:ha-c2-n3 @atom:ha @atom:c2 @atom:n3 - @angle:ha-c2-n @atom:ha @atom:c2 @atom:n - @angle:ha-c2-na @atom:ha @atom:c2 @atom:na - @angle:ha-c2-ne @atom:ha @atom:c2 @atom:ne - @angle:ha-c2-nf @atom:ha @atom:c2 @atom:nf - @angle:ha-c2-nh @atom:ha @atom:c2 @atom:nh - @angle:ha-c2-no @atom:ha @atom:c2 @atom:no - @angle:ha-c2-o @atom:ha @atom:c2 @atom:o - @angle:ha-c2-oh @atom:ha @atom:c2 @atom:oh - @angle:ha-c2-os @atom:ha @atom:c2 @atom:os - @angle:ha-c2-p2 @atom:ha @atom:c2 @atom:p2 - @angle:ha-c2-p3 @atom:ha @atom:c2 @atom:p3 - @angle:ha-c2-p4 @atom:ha @atom:c2 @atom:p4 - @angle:ha-c2-p5 @atom:ha @atom:c2 @atom:p5 - @angle:ha-c2-pe @atom:ha @atom:c2 @atom:pe - @angle:ha-c2-pf @atom:ha @atom:c2 @atom:pf - @angle:ha-c2-s2 @atom:ha @atom:c2 @atom:s2 - @angle:ha-c2-s4 @atom:ha @atom:c2 @atom:s4 - @angle:ha-c2-s @atom:ha @atom:c2 @atom:s - @angle:ha-c2-s6 @atom:ha @atom:c2 @atom:s6 - @angle:ha-c2-sh @atom:ha @atom:c2 @atom:sh - @angle:ha-c2-ss @atom:ha @atom:c2 @atom:ss - @angle:hc-c2-hc @atom:hc @atom:c2 @atom:hc - @angle:hc-c2-n2 @atom:hc @atom:c2 @atom:n2 - @angle:hc-c2-n @atom:hc @atom:c2 @atom:n - @angle:hc-c2-na @atom:hc @atom:c2 @atom:na - @angle:hc-c2-nh @atom:hc @atom:c2 @atom:nh - @angle:hc-c2-no @atom:hc @atom:c2 @atom:no - @angle:hc-c2-oh @atom:hc @atom:c2 @atom:oh - @angle:hc-c2-os @atom:hc @atom:c2 @atom:os - @angle:hc-c2-p3 @atom:hc @atom:c2 @atom:p3 - @angle:hc-c2-p5 @atom:hc @atom:c2 @atom:p5 - @angle:hc-c2-s4 @atom:hc @atom:c2 @atom:s4 - @angle:hc-c2-s6 @atom:hc @atom:c2 @atom:s6 - @angle:hc-c2-sh @atom:hc @atom:c2 @atom:sh - @angle:hc-c2-ss @atom:hc @atom:c2 @atom:ss - @angle:hx-c2-n4 @atom:hx @atom:c2 @atom:n4 - @angle:i-c2-i @atom:i @atom:c2 @atom:i - @angle:n1-c2-n1 @atom:n1 @atom:c2 @atom:n1 - @angle:n2-c2-n2 @atom:n2 @atom:c2 @atom:n2 - @angle:n2-c2-n4 @atom:n2 @atom:c2 @atom:n4 - @angle:n2-c2-na @atom:n2 @atom:c2 @atom:na - @angle:n2-c2-nh @atom:n2 @atom:c2 @atom:nh - @angle:n2-c2-oh @atom:n2 @atom:c2 @atom:oh - @angle:n2-c2-os @atom:n2 @atom:c2 @atom:os - @angle:n2-c2-ss @atom:n2 @atom:c2 @atom:ss - @angle:n3-c2-n3 @atom:n3 @atom:c2 @atom:n3 - @angle:n4-c2-n4 @atom:n4 @atom:c2 @atom:n4 - @angle:n4-c2-ss @atom:n4 @atom:c2 @atom:ss - @angle:na-c2-na @atom:na @atom:c2 @atom:na - @angle:ne-c2-nh @atom:ne @atom:c2 @atom:nh - @angle:ne-c2-os @atom:ne @atom:c2 @atom:os - @angle:ne-c2-ss @atom:ne @atom:c2 @atom:ss - @angle:nf-c2-nh @atom:nf @atom:c2 @atom:nh - @angle:nh-c2-nh @atom:nh @atom:c2 @atom:nh - @angle:nh-c2-oh @atom:nh @atom:c2 @atom:oh - @angle:nh-c2-os @atom:nh @atom:c2 @atom:os - @angle:nh-c2-ss @atom:nh @atom:c2 @atom:ss - @angle:n-c2-n2 @atom:n @atom:c2 @atom:n2 - @angle:n-c2-n @atom:n @atom:c2 @atom:n - @angle:n-c2-na @atom:n @atom:c2 @atom:na - @angle:n-c2-ne @atom:n @atom:c2 @atom:ne - @angle:n-c2-nh @atom:n @atom:c2 @atom:nh - @angle:no-c2-no @atom:no @atom:c2 @atom:no - @angle:n-c2-ss @atom:n @atom:c2 @atom:ss - @angle:oh-c2-oh @atom:oh @atom:c2 @atom:oh - @angle:o-c2-o @atom:o @atom:c2 @atom:o - @angle:o-c2-oh @atom:o @atom:c2 @atom:oh - @angle:o-c2-s @atom:o @atom:c2 @atom:s - @angle:os-c2-os @atom:os @atom:c2 @atom:os - @angle:p2-c2-p2 @atom:p2 @atom:c2 @atom:p2 - @angle:p3-c2-p3 @atom:p3 @atom:c2 @atom:p3 - @angle:p5-c2-p5 @atom:p5 @atom:c2 @atom:p5 - @angle:s4-c2-s4 @atom:s4 @atom:c2 @atom:s4 - @angle:s4-c2-s6 @atom:s4 @atom:c2 @atom:s6 - @angle:s6-c2-s6 @atom:s6 @atom:c2 @atom:s6 - @angle:sh-c2-sh @atom:sh @atom:c2 @atom:sh - @angle:sh-c2-ss @atom:sh @atom:c2 @atom:ss - @angle:s-c2-s @atom:s @atom:c2 @atom:s - @angle:ss-c2-ss @atom:ss @atom:c2 @atom:ss - @angle:br-c3-br @atom:br @atom:c3 @atom:br - @angle:br-c3-c1 @atom:br @atom:c3 @atom:c1 - @angle:br-c3-c3 @atom:br @atom:c3 @atom:c3 - @angle:br-c3-c @atom:br @atom:c3 @atom:c - @angle:br-c3-h1 @atom:br @atom:c3 @atom:h1 - @angle:br-c3-h2 @atom:br @atom:c3 @atom:h2 - @angle:br-c3-hc @atom:br @atom:c3 @atom:hc - @angle:c1-c3-c1 @atom:c1 @atom:c3 @atom:c1 - @angle:c1-c3-c2 @atom:c1 @atom:c3 @atom:c2 - @angle:c1-c3-c3 @atom:c1 @atom:c3 @atom:c3 - @angle:c1-c3-ca @atom:c1 @atom:c3 @atom:ca - @angle:c1-c3-cc @atom:c1 @atom:c3 @atom:cc - @angle:c1-c3-cd @atom:c1 @atom:c3 @atom:cd - @angle:c1-c3-cl @atom:c1 @atom:c3 @atom:cl - @angle:c1-c3-h1 @atom:c1 @atom:c3 @atom:h1 - @angle:c1-c3-hc @atom:c1 @atom:c3 @atom:hc - @angle:c1-c3-hx @atom:c1 @atom:c3 @atom:hx - @angle:c1-c3-n3 @atom:c1 @atom:c3 @atom:n3 - @angle:c1-c3-n4 @atom:c1 @atom:c3 @atom:n4 - @angle:c1-c3-n @atom:c1 @atom:c3 @atom:n - @angle:c1-c3-nh @atom:c1 @atom:c3 @atom:nh - @angle:c1-c3-oh @atom:c1 @atom:c3 @atom:oh - @angle:c1-c3-os @atom:c1 @atom:c3 @atom:os - @angle:c2-c3-c2 @atom:c2 @atom:c3 @atom:c2 - @angle:c2-c3-c3 @atom:c2 @atom:c3 @atom:c3 - @angle:c2-c3-ca @atom:c2 @atom:c3 @atom:ca - @angle:c2-c3-cc @atom:c2 @atom:c3 @atom:cc - @angle:c2-c3-cd @atom:c2 @atom:c3 @atom:cd - @angle:c2-c3-ce @atom:c2 @atom:c3 @atom:ce - @angle:c2-c3-cf @atom:c2 @atom:c3 @atom:cf - @angle:c2-c3-cl @atom:c2 @atom:c3 @atom:cl - @angle:c2-c3-cx @atom:c2 @atom:c3 @atom:cx - @angle:c2-c3-cy @atom:c2 @atom:c3 @atom:cy - @angle:c2-c3-f @atom:c2 @atom:c3 @atom:f - @angle:c2-c3-h1 @atom:c2 @atom:c3 @atom:h1 - @angle:c2-c3-h2 @atom:c2 @atom:c3 @atom:h2 - @angle:c2-c3-hc @atom:c2 @atom:c3 @atom:hc - @angle:c2-c3-hx @atom:c2 @atom:c3 @atom:hx - @angle:c2-c3-n2 @atom:c2 @atom:c3 @atom:n2 - @angle:c2-c3-n3 @atom:c2 @atom:c3 @atom:n3 - @angle:c2-c3-n @atom:c2 @atom:c3 @atom:n - @angle:c2-c3-na @atom:c2 @atom:c3 @atom:na - @angle:c2-c3-nh @atom:c2 @atom:c3 @atom:nh - @angle:c2-c3-oh @atom:c2 @atom:c3 @atom:oh - @angle:c2-c3-os @atom:c2 @atom:c3 @atom:os - @angle:c2-c3-s4 @atom:c2 @atom:c3 @atom:s4 - @angle:c2-c3-ss @atom:c2 @atom:c3 @atom:ss - @angle:c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 - @angle:c3-c3-ca @atom:c3 @atom:c3 @atom:ca - @angle:c3-c3-cc @atom:c3 @atom:c3 @atom:cc - @angle:c3-c3-cd @atom:c3 @atom:c3 @atom:cd - @angle:c3-c3-ce @atom:c3 @atom:c3 @atom:ce - @angle:c3-c3-cf @atom:c3 @atom:c3 @atom:cf - @angle:c3-c3-cl @atom:c3 @atom:c3 @atom:cl - @angle:c3-c3-cx @atom:c3 @atom:c3 @atom:cx - @angle:c3-c3-cy @atom:c3 @atom:c3 @atom:cy - @angle:c3-c3-f @atom:c3 @atom:c3 @atom:f - @angle:c3-c3-h1 @atom:c3 @atom:c3 @atom:h1 - @angle:c3-c3-h2 @atom:c3 @atom:c3 @atom:h2 - @angle:c3-c3-hc @atom:c3 @atom:c3 @atom:hc - @angle:c3-c3-hx @atom:c3 @atom:c3 @atom:hx - @angle:c3-c3-i @atom:c3 @atom:c3 @atom:i - @angle:c3-c3-n1 @atom:c3 @atom:c3 @atom:n1 - @angle:c3-c3-n2 @atom:c3 @atom:c3 @atom:n2 - @angle:c3-c3-n3 @atom:c3 @atom:c3 @atom:n3 - @angle:c3-c3-n4 @atom:c3 @atom:c3 @atom:n4 - @angle:c3-c3-n @atom:c3 @atom:c3 @atom:n - @angle:c3-c3-na @atom:c3 @atom:c3 @atom:na - @angle:c3-c3-nh @atom:c3 @atom:c3 @atom:nh - @angle:c3-c3-no @atom:c3 @atom:c3 @atom:no - @angle:c3-c3-o @atom:c3 @atom:c3 @atom:o - @angle:c3-c3-oh @atom:c3 @atom:c3 @atom:oh - @angle:c3-c3-os @atom:c3 @atom:c3 @atom:os - @angle:c3-c3-p3 @atom:c3 @atom:c3 @atom:p3 - @angle:c3-c3-p5 @atom:c3 @atom:c3 @atom:p5 - @angle:c3-c3-s4 @atom:c3 @atom:c3 @atom:s4 - @angle:c3-c3-s6 @atom:c3 @atom:c3 @atom:s6 - @angle:c3-c3-sh @atom:c3 @atom:c3 @atom:sh - @angle:c3-c3-ss @atom:c3 @atom:c3 @atom:ss - @angle:c3-c3-sy @atom:c3 @atom:c3 @atom:sy - @angle:ca-c3-ca @atom:ca @atom:c3 @atom:ca - @angle:ca-c3-cc @atom:ca @atom:c3 @atom:cc - @angle:ca-c3-cd @atom:ca @atom:c3 @atom:cd - @angle:ca-c3-ce @atom:ca @atom:c3 @atom:ce - @angle:ca-c3-cl @atom:ca @atom:c3 @atom:cl - @angle:ca-c3-cx @atom:ca @atom:c3 @atom:cx - @angle:ca-c3-f @atom:ca @atom:c3 @atom:f - @angle:ca-c3-h1 @atom:ca @atom:c3 @atom:h1 - @angle:ca-c3-h2 @atom:ca @atom:c3 @atom:h2 - @angle:ca-c3-hc @atom:ca @atom:c3 @atom:hc - @angle:ca-c3-hx @atom:ca @atom:c3 @atom:hx - @angle:ca-c3-n2 @atom:ca @atom:c3 @atom:n2 - @angle:ca-c3-n3 @atom:ca @atom:c3 @atom:n3 - @angle:ca-c3-n4 @atom:ca @atom:c3 @atom:n4 - @angle:ca-c3-n @atom:ca @atom:c3 @atom:n - @angle:ca-c3-na @atom:ca @atom:c3 @atom:na - @angle:ca-c3-nc @atom:ca @atom:c3 @atom:nc - @angle:ca-c3-nd @atom:ca @atom:c3 @atom:nd - @angle:ca-c3-nh @atom:ca @atom:c3 @atom:nh - @angle:ca-c3-oh @atom:ca @atom:c3 @atom:oh - @angle:ca-c3-os @atom:ca @atom:c3 @atom:os - @angle:ca-c3-p5 @atom:ca @atom:c3 @atom:p5 - @angle:ca-c3-s6 @atom:ca @atom:c3 @atom:s6 - @angle:ca-c3-ss @atom:ca @atom:c3 @atom:ss - @angle:ca-c3-sx @atom:ca @atom:c3 @atom:sx - @angle:c-c3-c1 @atom:c @atom:c3 @atom:c1 - @angle:c-c3-c2 @atom:c @atom:c3 @atom:c2 - @angle:c-c3-c3 @atom:c @atom:c3 @atom:c3 - @angle:c-c3-c @atom:c @atom:c3 @atom:c - @angle:c-c3-ca @atom:c @atom:c3 @atom:ca - @angle:c-c3-cc @atom:c @atom:c3 @atom:cc - @angle:cc-c3-cc @atom:cc @atom:c3 @atom:cc - @angle:cc-c3-cd @atom:cc @atom:c3 @atom:cd - @angle:cc-c3-cx @atom:cc @atom:c3 @atom:cx - @angle:c-c3-cd @atom:c @atom:c3 @atom:cd - @angle:c-c3-ce @atom:c @atom:c3 @atom:ce - @angle:cc-c3-f @atom:cc @atom:c3 @atom:f - @angle:cc-c3-h1 @atom:cc @atom:c3 @atom:h1 - @angle:cc-c3-hc @atom:cc @atom:c3 @atom:hc - @angle:cc-c3-hx @atom:cc @atom:c3 @atom:hx - @angle:c-c3-cl @atom:c @atom:c3 @atom:cl - @angle:cc-c3-n2 @atom:cc @atom:c3 @atom:n2 - @angle:cc-c3-n3 @atom:cc @atom:c3 @atom:n3 - @angle:cc-c3-n4 @atom:cc @atom:c3 @atom:n4 - @angle:cc-c3-n @atom:cc @atom:c3 @atom:n - @angle:cc-c3-na @atom:cc @atom:c3 @atom:na - @angle:cc-c3-nc @atom:cc @atom:c3 @atom:nc - @angle:cc-c3-nh @atom:cc @atom:c3 @atom:nh - @angle:cc-c3-oh @atom:cc @atom:c3 @atom:oh - @angle:cc-c3-os @atom:cc @atom:c3 @atom:os - @angle:cc-c3-p5 @atom:cc @atom:c3 @atom:p5 - @angle:cc-c3-sh @atom:cc @atom:c3 @atom:sh - @angle:cc-c3-ss @atom:cc @atom:c3 @atom:ss - @angle:c-c3-cx @atom:c @atom:c3 @atom:cx - @angle:cd-c3-cd @atom:cd @atom:c3 @atom:cd - @angle:cd-c3-f @atom:cd @atom:c3 @atom:f - @angle:cd-c3-h1 @atom:cd @atom:c3 @atom:h1 - @angle:cd-c3-hc @atom:cd @atom:c3 @atom:hc - @angle:cd-c3-n3 @atom:cd @atom:c3 @atom:n3 - @angle:cd-c3-n @atom:cd @atom:c3 @atom:n - @angle:cd-c3-nd @atom:cd @atom:c3 @atom:nd - @angle:cd-c3-nh @atom:cd @atom:c3 @atom:nh - @angle:cd-c3-oh @atom:cd @atom:c3 @atom:oh - @angle:cd-c3-os @atom:cd @atom:c3 @atom:os - @angle:cd-c3-sh @atom:cd @atom:c3 @atom:sh - @angle:cd-c3-ss @atom:cd @atom:c3 @atom:ss - @angle:ce-c3-ce @atom:ce @atom:c3 @atom:ce - @angle:ce-c3-cy @atom:ce @atom:c3 @atom:cy - @angle:ce-c3-h1 @atom:ce @atom:c3 @atom:h1 - @angle:ce-c3-hc @atom:ce @atom:c3 @atom:hc - @angle:ce-c3-n3 @atom:ce @atom:c3 @atom:n3 - @angle:ce-c3-n @atom:ce @atom:c3 @atom:n - @angle:ce-c3-oh @atom:ce @atom:c3 @atom:oh - @angle:ce-c3-os @atom:ce @atom:c3 @atom:os - @angle:ce-c3-ss @atom:ce @atom:c3 @atom:ss - @angle:c-c3-f @atom:c @atom:c3 @atom:f - @angle:cf-c3-cy @atom:cf @atom:c3 @atom:cy - @angle:cf-c3-h1 @atom:cf @atom:c3 @atom:h1 - @angle:cf-c3-hc @atom:cf @atom:c3 @atom:hc - @angle:cf-c3-n3 @atom:cf @atom:c3 @atom:n3 - @angle:c-c3-h1 @atom:c @atom:c3 @atom:h1 - @angle:c-c3-h2 @atom:c @atom:c3 @atom:h2 - @angle:c-c3-hc @atom:c @atom:c3 @atom:hc - @angle:c-c3-hx @atom:c @atom:c3 @atom:hx - @angle:cl-c3-cl @atom:cl @atom:c3 @atom:cl - @angle:cl-c3-f @atom:cl @atom:c3 @atom:f - @angle:cl-c3-h1 @atom:cl @atom:c3 @atom:h1 - @angle:cl-c3-h2 @atom:cl @atom:c3 @atom:h2 - @angle:cl-c3-hc @atom:cl @atom:c3 @atom:hc - @angle:cl-c3-os @atom:cl @atom:c3 @atom:os - @angle:cl-c3-ss @atom:cl @atom:c3 @atom:ss - @angle:c-c3-n2 @atom:c @atom:c3 @atom:n2 - @angle:c-c3-n3 @atom:c @atom:c3 @atom:n3 - @angle:c-c3-n4 @atom:c @atom:c3 @atom:n4 - @angle:c-c3-n @atom:c @atom:c3 @atom:n - @angle:c-c3-na @atom:c @atom:c3 @atom:na - @angle:c-c3-nh @atom:c @atom:c3 @atom:nh - @angle:c-c3-oh @atom:c @atom:c3 @atom:oh - @angle:c-c3-os @atom:c @atom:c3 @atom:os - @angle:c-c3-p5 @atom:c @atom:c3 @atom:p5 - @angle:c-c3-s6 @atom:c @atom:c3 @atom:s6 - @angle:c-c3-sh @atom:c @atom:c3 @atom:sh - @angle:c-c3-ss @atom:c @atom:c3 @atom:ss - @angle:cx-c3-cx @atom:cx @atom:c3 @atom:cx - @angle:cx-c3-h1 @atom:cx @atom:c3 @atom:h1 - @angle:cx-c3-hc @atom:cx @atom:c3 @atom:hc - @angle:cx-c3-hx @atom:cx @atom:c3 @atom:hx - @angle:cx-c3-n3 @atom:cx @atom:c3 @atom:n3 - @angle:cx-c3-n4 @atom:cx @atom:c3 @atom:n4 - @angle:cx-c3-n @atom:cx @atom:c3 @atom:n - @angle:cx-c3-oh @atom:cx @atom:c3 @atom:oh - @angle:cx-c3-os @atom:cx @atom:c3 @atom:os - @angle:cy-c3-h1 @atom:cy @atom:c3 @atom:h1 - @angle:cy-c3-hc @atom:cy @atom:c3 @atom:hc - @angle:cy-c3-n3 @atom:cy @atom:c3 @atom:n3 - @angle:cy-c3-oh @atom:cy @atom:c3 @atom:oh - @angle:cy-c3-os @atom:cy @atom:c3 @atom:os - @angle:f-c3-f @atom:f @atom:c3 @atom:f - @angle:f-c3-h1 @atom:f @atom:c3 @atom:h1 - @angle:f-c3-h2 @atom:f @atom:c3 @atom:h2 - @angle:f-c3-h3 @atom:f @atom:c3 @atom:h3 - @angle:f-c3-hc @atom:f @atom:c3 @atom:hc - @angle:f-c3-n2 @atom:f @atom:c3 @atom:n2 - @angle:f-c3-os @atom:f @atom:c3 @atom:os - @angle:f-c3-p5 @atom:f @atom:c3 @atom:p5 - @angle:f-c3-s6 @atom:f @atom:c3 @atom:s6 - @angle:f-c3-ss @atom:f @atom:c3 @atom:ss - @angle:h1-c3-h1 @atom:h1 @atom:c3 @atom:h1 - @angle:h1-c3-n1 @atom:h1 @atom:c3 @atom:n1 - @angle:h1-c3-n2 @atom:h1 @atom:c3 @atom:n2 - @angle:h1-c3-n3 @atom:h1 @atom:c3 @atom:n3 - @angle:h1-c3-n @atom:h1 @atom:c3 @atom:n - @angle:h1-c3-na @atom:h1 @atom:c3 @atom:na - @angle:h1-c3-nc @atom:h1 @atom:c3 @atom:nc - @angle:h1-c3-nd @atom:h1 @atom:c3 @atom:nd - @angle:h1-c3-nh @atom:h1 @atom:c3 @atom:nh - @angle:h1-c3-no @atom:h1 @atom:c3 @atom:no - @angle:h1-c3-o @atom:h1 @atom:c3 @atom:o - @angle:h1-c3-oh @atom:h1 @atom:c3 @atom:oh - @angle:h1-c3-os @atom:h1 @atom:c3 @atom:os - @angle:h1-c3-p5 @atom:h1 @atom:c3 @atom:p5 - @angle:h1-c3-s4 @atom:h1 @atom:c3 @atom:s4 - @angle:h1-c3-s @atom:h1 @atom:c3 @atom:s - @angle:h1-c3-s6 @atom:h1 @atom:c3 @atom:s6 - @angle:h1-c3-sh @atom:h1 @atom:c3 @atom:sh - @angle:h1-c3-ss @atom:h1 @atom:c3 @atom:ss - @angle:h1-c3-sx @atom:h1 @atom:c3 @atom:sx - @angle:h1-c3-sy @atom:h1 @atom:c3 @atom:sy - @angle:h2-c3-h2 @atom:h2 @atom:c3 @atom:h2 - @angle:h2-c3-i @atom:h2 @atom:c3 @atom:i - @angle:h2-c3-n2 @atom:h2 @atom:c3 @atom:n2 - @angle:h2-c3-n3 @atom:h2 @atom:c3 @atom:n3 - @angle:h2-c3-n @atom:h2 @atom:c3 @atom:n - @angle:h2-c3-na @atom:h2 @atom:c3 @atom:na - @angle:h2-c3-nc @atom:h2 @atom:c3 @atom:nc - @angle:h2-c3-nd @atom:h2 @atom:c3 @atom:nd - @angle:h2-c3-nh @atom:h2 @atom:c3 @atom:nh - @angle:h2-c3-no @atom:h2 @atom:c3 @atom:no - @angle:h2-c3-o @atom:h2 @atom:c3 @atom:o - @angle:h2-c3-oh @atom:h2 @atom:c3 @atom:oh - @angle:h2-c3-os @atom:h2 @atom:c3 @atom:os - @angle:h2-c3-s4 @atom:h2 @atom:c3 @atom:s4 - @angle:h2-c3-s @atom:h2 @atom:c3 @atom:s - @angle:h2-c3-s6 @atom:h2 @atom:c3 @atom:s6 - @angle:h2-c3-sh @atom:h2 @atom:c3 @atom:sh - @angle:h2-c3-ss @atom:h2 @atom:c3 @atom:ss - @angle:h3-c3-n3 @atom:h3 @atom:c3 @atom:n3 - @angle:h3-c3-nc @atom:h3 @atom:c3 @atom:nc - @angle:h3-c3-nd @atom:h3 @atom:c3 @atom:nd - @angle:h3-c3-nh @atom:h3 @atom:c3 @atom:nh - @angle:h3-c3-os @atom:h3 @atom:c3 @atom:os - @angle:h3-c3-ss @atom:h3 @atom:c3 @atom:ss - @angle:hc-c3-hc @atom:hc @atom:c3 @atom:hc - @angle:hc-c3-i @atom:hc @atom:c3 @atom:i - @angle:hc-c3-n2 @atom:hc @atom:c3 @atom:n2 - @angle:hc-c3-n3 @atom:hc @atom:c3 @atom:n3 - @angle:hc-c3-n4 @atom:hc @atom:c3 @atom:n4 - @angle:hc-c3-n @atom:hc @atom:c3 @atom:n - @angle:hc-c3-na @atom:hc @atom:c3 @atom:na - @angle:hc-c3-nh @atom:hc @atom:c3 @atom:nh - @angle:hc-c3-no @atom:hc @atom:c3 @atom:no - @angle:hc-c3-oh @atom:hc @atom:c3 @atom:oh - @angle:hc-c3-os @atom:hc @atom:c3 @atom:os - @angle:hc-c3-p2 @atom:hc @atom:c3 @atom:p2 - @angle:hc-c3-p3 @atom:hc @atom:c3 @atom:p3 - @angle:hc-c3-p4 @atom:hc @atom:c3 @atom:p4 - @angle:hc-c3-p5 @atom:hc @atom:c3 @atom:p5 - @angle:hc-c3-px @atom:hc @atom:c3 @atom:px - @angle:hc-c3-py @atom:hc @atom:c3 @atom:py - @angle:hc-c3-s4 @atom:hc @atom:c3 @atom:s4 - @angle:hc-c3-s6 @atom:hc @atom:c3 @atom:s6 - @angle:hc-c3-sh @atom:hc @atom:c3 @atom:sh - @angle:hc-c3-ss @atom:hc @atom:c3 @atom:ss - @angle:hx-c3-hx @atom:hx @atom:c3 @atom:hx - @angle:hx-c3-n4 @atom:hx @atom:c3 @atom:n4 - @angle:i-c3-i @atom:i @atom:c3 @atom:i - @angle:n1-c3-n1 @atom:n1 @atom:c3 @atom:n1 - @angle:n2-c3-n2 @atom:n2 @atom:c3 @atom:n2 - @angle:n2-c3-nh @atom:n2 @atom:c3 @atom:nh - @angle:n2-c3-oh @atom:n2 @atom:c3 @atom:oh - @angle:n2-c3-os @atom:n2 @atom:c3 @atom:os - @angle:n3-c3-n3 @atom:n3 @atom:c3 @atom:n3 - @angle:n3-c3-nc @atom:n3 @atom:c3 @atom:nc - @angle:n3-c3-nd @atom:n3 @atom:c3 @atom:nd - @angle:n3-c3-nh @atom:n3 @atom:c3 @atom:nh - @angle:n3-c3-oh @atom:n3 @atom:c3 @atom:oh - @angle:n3-c3-os @atom:n3 @atom:c3 @atom:os - @angle:n3-c3-p5 @atom:n3 @atom:c3 @atom:p5 - @angle:n3-c3-ss @atom:n3 @atom:c3 @atom:ss - @angle:n4-c3-n4 @atom:n4 @atom:c3 @atom:n4 - @angle:na-c3-na @atom:na @atom:c3 @atom:na - @angle:na-c3-os @atom:na @atom:c3 @atom:os - @angle:nc-c3-nc @atom:nc @atom:c3 @atom:nc - @angle:nc-c3-nh @atom:nc @atom:c3 @atom:nh - @angle:nc-c3-os @atom:nc @atom:c3 @atom:os - @angle:nd-c3-nd @atom:nd @atom:c3 @atom:nd - @angle:nd-c3-nh @atom:nd @atom:c3 @atom:nh - @angle:nd-c3-os @atom:nd @atom:c3 @atom:os - @angle:nh-c3-nh @atom:nh @atom:c3 @atom:nh - @angle:nh-c3-oh @atom:nh @atom:c3 @atom:oh - @angle:nh-c3-os @atom:nh @atom:c3 @atom:os - @angle:nh-c3-p5 @atom:nh @atom:c3 @atom:p5 - @angle:nh-c3-ss @atom:nh @atom:c3 @atom:ss - @angle:n-c3-n2 @atom:n @atom:c3 @atom:n2 - @angle:n-c3-n3 @atom:n @atom:c3 @atom:n3 - @angle:n-c3-n @atom:n @atom:c3 @atom:n - @angle:n-c3-nh @atom:n @atom:c3 @atom:nh - @angle:n-c3-oh @atom:n @atom:c3 @atom:oh - @angle:no-c3-no @atom:no @atom:c3 @atom:no - @angle:n-c3-os @atom:n @atom:c3 @atom:os - @angle:n-c3-p5 @atom:n @atom:c3 @atom:p5 - @angle:oh-c3-oh @atom:oh @atom:c3 @atom:oh - @angle:oh-c3-os @atom:oh @atom:c3 @atom:os - @angle:oh-c3-p5 @atom:oh @atom:c3 @atom:p5 - @angle:oh-c3-sh @atom:oh @atom:c3 @atom:sh - @angle:o-c3-o @atom:o @atom:c3 @atom:o - @angle:os-c3-os @atom:os @atom:c3 @atom:os - @angle:os-c3-p5 @atom:os @atom:c3 @atom:p5 - @angle:os-c3-ss @atom:os @atom:c3 @atom:ss - @angle:p2-c3-p2 @atom:p2 @atom:c3 @atom:p2 - @angle:p3-c3-p3 @atom:p3 @atom:c3 @atom:p3 - @angle:p5-c3-p5 @atom:p5 @atom:c3 @atom:p5 - @angle:p5-c3-ss @atom:p5 @atom:c3 @atom:ss - @angle:s4-c3-s4 @atom:s4 @atom:c3 @atom:s4 - @angle:s4-c3-s6 @atom:s4 @atom:c3 @atom:s6 - @angle:s6-c3-s6 @atom:s6 @atom:c3 @atom:s6 - @angle:sh-c3-sh @atom:sh @atom:c3 @atom:sh - @angle:sh-c3-ss @atom:sh @atom:c3 @atom:ss - @angle:s-c3-s @atom:s @atom:c3 @atom:s - @angle:ss-c3-ss @atom:ss @atom:c3 @atom:ss - @angle:br-ca-br @atom:br @atom:ca @atom:br - @angle:br-ca-ca @atom:br @atom:ca @atom:ca - @angle:c1-ca-c1 @atom:c1 @atom:ca @atom:c1 - @angle:c1-ca-ca @atom:c1 @atom:ca @atom:ca - @angle:c2-ca-c2 @atom:c2 @atom:ca @atom:c2 - @angle:c2-ca-ca @atom:c2 @atom:ca @atom:ca - @angle:c3-ca-c2 @atom:c3 @atom:ca @atom:c2 - @angle:c3-ca-c3 @atom:c3 @atom:ca @atom:c3 - @angle:c3-ca-ca @atom:c3 @atom:ca @atom:ca - @angle:c3-ca-cp @atom:c3 @atom:ca @atom:cp - @angle:c3-ca-cq @atom:c3 @atom:ca @atom:cq - @angle:c3-ca-na @atom:c3 @atom:ca @atom:na - @angle:c3-ca-nb @atom:c3 @atom:ca @atom:nb - @angle:ca-ca-ca @atom:ca @atom:ca @atom:ca - @angle:ca-ca-cc @atom:ca @atom:ca @atom:cc - @angle:ca-ca-cd @atom:ca @atom:ca @atom:cd - @angle:ca-ca-ce @atom:ca @atom:ca @atom:ce - @angle:ca-ca-cf @atom:ca @atom:ca @atom:cf - @angle:ca-ca-cg @atom:ca @atom:ca @atom:cg - @angle:ca-ca-ch @atom:ca @atom:ca @atom:ch - @angle:ca-ca-cl @atom:ca @atom:ca @atom:cl - @angle:ca-ca-cp @atom:ca @atom:ca @atom:cp - @angle:ca-ca-cq @atom:ca @atom:ca @atom:cq - @angle:ca-ca-cx @atom:ca @atom:ca @atom:cx - @angle:ca-ca-cy @atom:ca @atom:ca @atom:cy - @angle:ca-ca-f @atom:ca @atom:ca @atom:f - @angle:ca-ca-h4 @atom:ca @atom:ca @atom:h4 - @angle:ca-ca-ha @atom:ca @atom:ca @atom:ha - @angle:ca-ca-i @atom:ca @atom:ca @atom:i - @angle:ca-ca-n1 @atom:ca @atom:ca @atom:n1 - @angle:ca-ca-n2 @atom:ca @atom:ca @atom:n2 - @angle:ca-ca-n4 @atom:ca @atom:ca @atom:n4 - @angle:ca-ca-n @atom:ca @atom:ca @atom:n - @angle:ca-ca-na @atom:ca @atom:ca @atom:na - @angle:ca-ca-nb @atom:ca @atom:ca @atom:nb - @angle:ca-ca-nc @atom:ca @atom:ca @atom:nc - @angle:ca-ca-nd @atom:ca @atom:ca @atom:nd - @angle:ca-ca-ne @atom:ca @atom:ca @atom:ne - @angle:ca-ca-nf @atom:ca @atom:ca @atom:nf - @angle:ca-ca-nh @atom:ca @atom:ca @atom:nh - @angle:ca-ca-no @atom:ca @atom:ca @atom:no - @angle:ca-ca-o @atom:ca @atom:ca @atom:o - @angle:ca-ca-oh @atom:ca @atom:ca @atom:oh - @angle:ca-ca-os @atom:ca @atom:ca @atom:os - @angle:ca-ca-p2 @atom:ca @atom:ca @atom:p2 - @angle:ca-ca-p3 @atom:ca @atom:ca @atom:p3 - @angle:ca-ca-p4 @atom:ca @atom:ca @atom:p4 - @angle:ca-ca-p5 @atom:ca @atom:ca @atom:p5 - @angle:ca-ca-pe @atom:ca @atom:ca @atom:pe - @angle:ca-ca-pf @atom:ca @atom:ca @atom:pf - @angle:ca-ca-px @atom:ca @atom:ca @atom:px - @angle:ca-ca-py @atom:ca @atom:ca @atom:py - @angle:ca-ca-s4 @atom:ca @atom:ca @atom:s4 - @angle:ca-ca-s6 @atom:ca @atom:ca @atom:s6 - @angle:ca-ca-s @atom:ca @atom:ca @atom:s - @angle:ca-ca-sh @atom:ca @atom:ca @atom:sh - @angle:ca-ca-ss @atom:ca @atom:ca @atom:ss - @angle:ca-ca-sx @atom:ca @atom:ca @atom:sx - @angle:ca-ca-sy @atom:ca @atom:ca @atom:sy - @angle:c-ca-c3 @atom:c @atom:ca @atom:c3 - @angle:c-ca-c @atom:c @atom:ca @atom:c - @angle:c-ca-ca @atom:c @atom:ca @atom:ca - @angle:cc-ca-cp @atom:cc @atom:ca @atom:cp - @angle:cc-ca-nb @atom:cc @atom:ca @atom:nb - @angle:cd-ca-nb @atom:cd @atom:ca @atom:nb - @angle:ce-ca-na @atom:ce @atom:ca @atom:na - @angle:ce-ca-nb @atom:ce @atom:ca @atom:nb - @angle:cf-ca-nb @atom:cf @atom:ca @atom:nb - @angle:cg-ca-cp @atom:cg @atom:ca @atom:cp - @angle:c-ca-ha @atom:c @atom:ca @atom:ha - @angle:cl-ca-cl @atom:cl @atom:ca @atom:cl - @angle:cl-ca-cp @atom:cl @atom:ca @atom:cp - @angle:cl-ca-nb @atom:cl @atom:ca @atom:nb - @angle:c-ca-nb @atom:c @atom:ca @atom:nb - @angle:c-ca-nc @atom:c @atom:ca @atom:nc - @angle:c-ca-nd @atom:c @atom:ca @atom:nd - @angle:cp-ca-f @atom:cp @atom:ca @atom:f - @angle:cp-ca-h4 @atom:cp @atom:ca @atom:h4 - @angle:cp-ca-ha @atom:cp @atom:ca @atom:ha - @angle:cp-ca-na @atom:cp @atom:ca @atom:na - @angle:cp-ca-nb @atom:cp @atom:ca @atom:nb - @angle:cp-ca-nh @atom:cp @atom:ca @atom:nh - @angle:cp-ca-oh @atom:cp @atom:ca @atom:oh - @angle:cp-ca-ss @atom:cp @atom:ca @atom:ss - @angle:cp-ca-sy @atom:cp @atom:ca @atom:sy - @angle:cq-ca-ha @atom:cq @atom:ca @atom:ha - @angle:cq-ca-sy @atom:cq @atom:ca @atom:sy - @angle:f-ca-f @atom:f @atom:ca @atom:f - @angle:f-ca-nb @atom:f @atom:ca @atom:nb - @angle:h4-ca-n @atom:h4 @atom:ca @atom:n - @angle:h4-ca-na @atom:h4 @atom:ca @atom:na - @angle:h4-ca-nb @atom:h4 @atom:ca @atom:nb - @angle:h4-ca-nc @atom:h4 @atom:ca @atom:nc - @angle:h4-ca-nd @atom:h4 @atom:ca @atom:nd - @angle:h4-ca-os @atom:h4 @atom:ca @atom:os - @angle:h4-ca-ss @atom:h4 @atom:ca @atom:ss - @angle:h5-ca-nb @atom:h5 @atom:ca @atom:nb - @angle:h5-ca-nc @atom:h5 @atom:ca @atom:nc - @angle:h5-ca-nd @atom:h5 @atom:ca @atom:nd - @angle:ha-ca-n2 @atom:ha @atom:ca @atom:n2 - @angle:ha-ca-p2 @atom:ha @atom:ca @atom:p2 - @angle:i-ca-i @atom:i @atom:ca @atom:i - @angle:n1-ca-n1 @atom:n1 @atom:ca @atom:n1 - @angle:n2-ca-n2 @atom:n2 @atom:ca @atom:n2 - @angle:n2-ca-na @atom:n2 @atom:ca @atom:na - @angle:n4-ca-n4 @atom:n4 @atom:ca @atom:n4 - @angle:na-ca-na @atom:na @atom:ca @atom:na - @angle:na-ca-nb @atom:na @atom:ca @atom:nb - @angle:na-ca-nh @atom:na @atom:ca @atom:nh - @angle:nb-ca-nb @atom:nb @atom:ca @atom:nb - @angle:nb-ca-nc @atom:nb @atom:ca @atom:nc - @angle:nb-ca-nd @atom:nb @atom:ca @atom:nd - @angle:nb-ca-nh @atom:nb @atom:ca @atom:nh - @angle:nb-ca-oh @atom:nb @atom:ca @atom:oh - @angle:nb-ca-os @atom:nb @atom:ca @atom:os - @angle:nb-ca-sh @atom:nb @atom:ca @atom:sh - @angle:nb-ca-ss @atom:nb @atom:ca @atom:ss - @angle:nc-ca-nc @atom:nc @atom:ca @atom:nc - @angle:nc-ca-nh @atom:nc @atom:ca @atom:nh - @angle:nd-ca-nd @atom:nd @atom:ca @atom:nd - @angle:nd-ca-nh @atom:nd @atom:ca @atom:nh - @angle:nh-ca-nh @atom:nh @atom:ca @atom:nh - @angle:n-ca-nc @atom:n @atom:ca @atom:nc - @angle:n-ca-nd @atom:n @atom:ca @atom:nd - @angle:n-ca-nh @atom:n @atom:ca @atom:nh - @angle:no-ca-no @atom:no @atom:ca @atom:no - @angle:oh-ca-oh @atom:oh @atom:ca @atom:oh - @angle:o-ca-o @atom:o @atom:ca @atom:o - @angle:os-ca-os @atom:os @atom:ca @atom:os - @angle:p2-ca-p2 @atom:p2 @atom:ca @atom:p2 - @angle:p3-ca-p3 @atom:p3 @atom:ca @atom:p3 - @angle:p5-ca-p5 @atom:p5 @atom:ca @atom:p5 - @angle:s4-ca-s4 @atom:s4 @atom:ca @atom:s4 - @angle:s6-ca-s6 @atom:s6 @atom:ca @atom:s6 - @angle:sh-ca-sh @atom:sh @atom:ca @atom:sh - @angle:s-ca-s @atom:s @atom:ca @atom:s - @angle:ss-ca-ss @atom:ss @atom:ca @atom:ss - @angle:br-c-br @atom:br @atom:c @atom:br - @angle:br-c-c3 @atom:br @atom:c @atom:c3 - @angle:br-c-o @atom:br @atom:c @atom:o - @angle:c1-c-c1 @atom:c1 @atom:c @atom:c1 - @angle:c1-c-o @atom:c1 @atom:c @atom:o - @angle:c2-c-c2 @atom:c2 @atom:c @atom:c2 - @angle:c2-c-ha @atom:c2 @atom:c @atom:ha - @angle:c2-c-o @atom:c2 @atom:c @atom:o - @angle:c2-c-s @atom:c2 @atom:c @atom:s - @angle:c3-c-c3 @atom:c3 @atom:c @atom:c3 - @angle:c3-c-ca @atom:c3 @atom:c @atom:ca - @angle:c3-c-cc @atom:c3 @atom:c @atom:cc - @angle:c3-c-cd @atom:c3 @atom:c @atom:cd - @angle:c3-c-ce @atom:c3 @atom:c @atom:ce - @angle:c3-c-cf @atom:c3 @atom:c @atom:cf - @angle:c3-c-cg @atom:c3 @atom:c @atom:cg - @angle:c3-c-ch @atom:c3 @atom:c @atom:ch - @angle:c3-c-cl @atom:c3 @atom:c @atom:cl - @angle:c3-c-f @atom:c3 @atom:c @atom:f - @angle:c3-c-h4 @atom:c3 @atom:c @atom:h4 - @angle:c3-c-ha @atom:c3 @atom:c @atom:ha - @angle:c3-c-i @atom:c3 @atom:c @atom:i - @angle:c3-c-n2 @atom:c3 @atom:c @atom:n2 - @angle:c3-c-n4 @atom:c3 @atom:c @atom:n4 - @angle:c3-c-n @atom:c3 @atom:c @atom:n - @angle:c3-c-ne @atom:c3 @atom:c @atom:ne - @angle:c3-c-nf @atom:c3 @atom:c @atom:nf - @angle:c3-c-o @atom:c3 @atom:c @atom:o - @angle:c3-c-oh @atom:c3 @atom:c @atom:oh - @angle:c3-c-os @atom:c3 @atom:c @atom:os - @angle:c3-c-p3 @atom:c3 @atom:c @atom:p3 - @angle:c3-c-p5 @atom:c3 @atom:c @atom:p5 - @angle:c3-c-pe @atom:c3 @atom:c @atom:pe - @angle:c3-c-pf @atom:c3 @atom:c @atom:pf - @angle:c3-c-px @atom:c3 @atom:c @atom:px - @angle:c3-c-py @atom:c3 @atom:c @atom:py - @angle:c3-c-s4 @atom:c3 @atom:c @atom:s4 - @angle:c3-c-s6 @atom:c3 @atom:c @atom:s6 - @angle:c3-c-s @atom:c3 @atom:c @atom:s - @angle:c3-c-sh @atom:c3 @atom:c @atom:sh - @angle:c3-c-ss @atom:c3 @atom:c @atom:ss - @angle:c3-c-sx @atom:c3 @atom:c @atom:sx - @angle:c3-c-sy @atom:c3 @atom:c @atom:sy - @angle:ca-c-ca @atom:ca @atom:c @atom:ca - @angle:ca-c-cc @atom:ca @atom:c @atom:cc - @angle:ca-c-cd @atom:ca @atom:c @atom:cd - @angle:ca-c-ce @atom:ca @atom:c @atom:ce - @angle:ca-c-cf @atom:ca @atom:c @atom:cf - @angle:ca-c-h4 @atom:ca @atom:c @atom:h4 - @angle:ca-c-ha @atom:ca @atom:c @atom:ha - @angle:ca-c-n @atom:ca @atom:c @atom:n - @angle:ca-c-ne @atom:ca @atom:c @atom:ne - @angle:ca-c-o @atom:ca @atom:c @atom:o - @angle:ca-c-oh @atom:ca @atom:c @atom:oh - @angle:ca-c-os @atom:ca @atom:c @atom:os - @angle:ca-c-s @atom:ca @atom:c @atom:s - @angle:ca-c-sh @atom:ca @atom:c @atom:sh - @angle:ca-c-ss @atom:ca @atom:c @atom:ss - @angle:br-cc-c @atom:br @atom:cc @atom:c - @angle:br-cc-cc @atom:br @atom:cc @atom:cc - @angle:br-cc-cd @atom:br @atom:cc @atom:cd - @angle:br-cc-na @atom:br @atom:cc @atom:na - @angle:c2-cc-c3 @atom:c2 @atom:cc @atom:c3 - @angle:c2-cc-ca @atom:c2 @atom:cc @atom:ca - @angle:c2-cc-cc @atom:c2 @atom:cc @atom:cc - @angle:c2-cc-cd @atom:c2 @atom:cc @atom:cd - @angle:c2-cc-ha @atom:c2 @atom:cc @atom:ha - @angle:c2-cc-n @atom:c2 @atom:cc @atom:n - @angle:c2-cc-os @atom:c2 @atom:cc @atom:os - @angle:c-c-c3 @atom:c @atom:c @atom:c3 - @angle:c3-cc-ca @atom:c3 @atom:cc @atom:ca - @angle:c3-cc-cc @atom:c3 @atom:cc @atom:cc - @angle:c3-cc-cd @atom:c3 @atom:cc @atom:cd - @angle:c3-cc-cf @atom:c3 @atom:cc @atom:cf - @angle:c3-cc-ha @atom:c3 @atom:cc @atom:ha - @angle:c3-cc-n2 @atom:c3 @atom:cc @atom:n2 - @angle:c3-cc-n @atom:c3 @atom:cc @atom:n - @angle:c3-cc-na @atom:c3 @atom:cc @atom:na - @angle:c3-cc-nc @atom:c3 @atom:cc @atom:nc - @angle:c3-cc-nd @atom:c3 @atom:cc @atom:nd - @angle:c3-cc-os @atom:c3 @atom:cc @atom:os - @angle:c3-cc-ss @atom:c3 @atom:cc @atom:ss - @angle:c-c-c @atom:c @atom:c @atom:c - @angle:c-c-ca @atom:c @atom:c @atom:ca - @angle:ca-cc-cc @atom:ca @atom:cc @atom:cc - @angle:ca-cc-cd @atom:ca @atom:cc @atom:cd - @angle:ca-cc-ce @atom:ca @atom:cc @atom:ce - @angle:ca-cc-h4 @atom:ca @atom:cc @atom:h4 - @angle:ca-cc-ha @atom:ca @atom:cc @atom:ha - @angle:ca-cc-n @atom:ca @atom:cc @atom:n - @angle:ca-cc-nc @atom:ca @atom:cc @atom:nc - @angle:ca-cc-nd @atom:ca @atom:cc @atom:nd - @angle:ca-cc-nh @atom:ca @atom:cc @atom:nh - @angle:ca-cc-oh @atom:ca @atom:cc @atom:oh - @angle:ca-cc-os @atom:ca @atom:cc @atom:os - @angle:ca-cc-ss @atom:ca @atom:cc @atom:ss - @angle:c-cc-c2 @atom:c @atom:cc @atom:c2 - @angle:c-cc-c3 @atom:c @atom:cc @atom:c3 - @angle:c-cc-c @atom:c @atom:cc @atom:c - @angle:c-c-cc @atom:c @atom:c @atom:cc - @angle:c-cc-ca @atom:c @atom:cc @atom:ca - @angle:c-cc-cc @atom:c @atom:cc @atom:cc - @angle:cc-c-cc @atom:cc @atom:c @atom:cc - @angle:cc-cc-cc @atom:cc @atom:cc @atom:cc - @angle:cc-cc-cd @atom:cc @atom:cc @atom:cd - @angle:cc-cc-ce @atom:cc @atom:cc @atom:ce - @angle:cc-cc-cf @atom:cc @atom:cc @atom:cf - @angle:cc-cc-cg @atom:cc @atom:cc @atom:cg - @angle:c-cc-cd @atom:c @atom:cc @atom:cd - @angle:cc-c-cd @atom:cc @atom:c @atom:cd - @angle:c-cc-ce @atom:c @atom:cc @atom:ce - @angle:cc-c-ce @atom:cc @atom:c @atom:ce - @angle:cc-cc-f @atom:cc @atom:cc @atom:f - @angle:c-cc-cg @atom:c @atom:cc @atom:cg - @angle:cc-cc-h4 @atom:cc @atom:cc @atom:h4 - @angle:cc-cc-ha @atom:cc @atom:cc @atom:ha - @angle:c-cc-cl @atom:c @atom:cc @atom:cl - @angle:cc-cc-n2 @atom:cc @atom:cc @atom:n2 - @angle:cc-cc-n @atom:cc @atom:cc @atom:n - @angle:cc-cc-na @atom:cc @atom:cc @atom:na - @angle:cc-cc-nc @atom:cc @atom:cc @atom:nc - @angle:cc-cc-nd @atom:cc @atom:cc @atom:nd - @angle:cc-cc-nh @atom:cc @atom:cc @atom:nh - @angle:cc-cc-oh @atom:cc @atom:cc @atom:oh - @angle:cc-cc-os @atom:cc @atom:cc @atom:os - @angle:cc-cc-pd @atom:cc @atom:cc @atom:pd - @angle:cc-cc-ss @atom:cc @atom:cc @atom:ss - @angle:cc-cc-sy @atom:cc @atom:cc @atom:sy - @angle:c-c-cd @atom:c @atom:c @atom:cd - @angle:cd-cc-cd @atom:cd @atom:cc @atom:cd - @angle:cd-cc-ce @atom:cd @atom:cc @atom:ce - @angle:cd-cc-cl @atom:cd @atom:cc @atom:cl - @angle:cd-cc-f @atom:cd @atom:cc @atom:f - @angle:cd-cc-h4 @atom:cd @atom:cc @atom:h4 - @angle:cd-cc-ha @atom:cd @atom:cc @atom:ha - @angle:cd-cc-n @atom:cd @atom:cc @atom:n - @angle:cd-cc-na @atom:cd @atom:cc @atom:na - @angle:cd-cc-nc @atom:cd @atom:cc @atom:nc - @angle:cd-cc-nh @atom:cd @atom:cc @atom:nh - @angle:cd-cc-no @atom:cd @atom:cc @atom:no - @angle:cd-cc-oh @atom:cd @atom:cc @atom:oh - @angle:cd-cc-os @atom:cd @atom:cc @atom:os - @angle:cd-cc-ss @atom:cd @atom:cc @atom:ss - @angle:cd-cc-sy @atom:cd @atom:cc @atom:sy - @angle:ce-cc-na @atom:ce @atom:cc @atom:na - @angle:ce-cc-nc @atom:ce @atom:cc @atom:nc - @angle:ce-cc-nd @atom:ce @atom:cc @atom:nd - @angle:ce-cc-os @atom:ce @atom:cc @atom:os - @angle:ce-cc-ss @atom:ce @atom:cc @atom:ss - @angle:c-cc-f @atom:c @atom:cc @atom:f - @angle:cg-cc-na @atom:cg @atom:cc @atom:na - @angle:cg-cc-ss @atom:cg @atom:cc @atom:ss - @angle:cc-c-h4 @atom:cc @atom:c @atom:h4 - @angle:c-cc-ha @atom:c @atom:cc @atom:ha - @angle:cl-cc-na @atom:cl @atom:cc @atom:na - @angle:cl-cc-nd @atom:cl @atom:cc @atom:nd - @angle:cl-cc-ss @atom:cl @atom:cc @atom:ss - @angle:c-cc-n2 @atom:c @atom:cc @atom:n2 - @angle:c-cc-n @atom:c @atom:cc @atom:n - @angle:cc-c-n @atom:cc @atom:c @atom:n - @angle:c-cc-nc @atom:c @atom:cc @atom:nc - @angle:cc-c-nd @atom:cc @atom:c @atom:nd - @angle:c-cc-nd @atom:c @atom:cc @atom:nd - @angle:c-cc-ne @atom:c @atom:cc @atom:ne - @angle:cc-c-o @atom:cc @atom:c @atom:o - @angle:c-cc-oh @atom:c @atom:cc @atom:oh - @angle:cc-c-oh @atom:cc @atom:c @atom:oh - @angle:c-cc-os @atom:c @atom:cc @atom:os - @angle:cc-c-os @atom:cc @atom:c @atom:os - @angle:cc-c-s @atom:cc @atom:c @atom:s - @angle:cc-c-ss @atom:cc @atom:c @atom:ss - @angle:cx-cc-nd @atom:cx @atom:cc @atom:nd - @angle:cx-cc-os @atom:cx @atom:cc @atom:os - @angle:cd-c-cd @atom:cd @atom:c @atom:cd - @angle:cd-c-cx @atom:cd @atom:c @atom:cx - @angle:cd-c-n @atom:cd @atom:c @atom:n - @angle:cd-c-nc @atom:cd @atom:c @atom:nc - @angle:cd-c-nd @atom:cd @atom:c @atom:nd - @angle:cd-c-o @atom:cd @atom:c @atom:o - @angle:cd-c-oh @atom:cd @atom:c @atom:oh - @angle:cd-c-os @atom:cd @atom:c @atom:os - @angle:ce-c-ce @atom:ce @atom:c @atom:ce - @angle:ce-c-cf @atom:ce @atom:c @atom:cf - @angle:ce-c-cx @atom:ce @atom:c @atom:cx - @angle:ce-c-h4 @atom:ce @atom:c @atom:h4 - @angle:ce-c-ha @atom:ce @atom:c @atom:ha - @angle:ce-c-n @atom:ce @atom:c @atom:n - @angle:ce-c-o @atom:ce @atom:c @atom:o - @angle:ce-c-oh @atom:ce @atom:c @atom:oh - @angle:ce-c-os @atom:ce @atom:c @atom:os - @angle:ce-c-s @atom:ce @atom:c @atom:s - @angle:ce-c-ss @atom:ce @atom:c @atom:ss - @angle:cf-c-cf @atom:cf @atom:c @atom:cf - @angle:cf-c-ha @atom:cf @atom:c @atom:ha - @angle:cf-c-n @atom:cf @atom:c @atom:n - @angle:cf-c-o @atom:cf @atom:c @atom:o - @angle:cf-c-oh @atom:cf @atom:c @atom:oh - @angle:cf-c-os @atom:cf @atom:c @atom:os - @angle:cf-c-s @atom:cf @atom:c @atom:s - @angle:cg-c-cg @atom:cg @atom:c @atom:cg - @angle:cg-c-ha @atom:cg @atom:c @atom:ha - @angle:cg-c-o @atom:cg @atom:c @atom:o - @angle:c-c-h4 @atom:c @atom:c @atom:h4 - @angle:h4-cc-n @atom:h4 @atom:cc @atom:n - @angle:h4-cc-na @atom:h4 @atom:cc @atom:na - @angle:h4-cc-nc @atom:h4 @atom:cc @atom:nc - @angle:h4-cc-nd @atom:h4 @atom:cc @atom:nd - @angle:h4-cc-os @atom:h4 @atom:cc @atom:os - @angle:h4-cc-ss @atom:h4 @atom:cc @atom:ss - @angle:h5-cc-n @atom:h5 @atom:cc @atom:n - @angle:h5-cc-na @atom:h5 @atom:cc @atom:na - @angle:h5-cc-nc @atom:h5 @atom:cc @atom:nc - @angle:h5-cc-nd @atom:h5 @atom:cc @atom:nd - @angle:h5-cc-os @atom:h5 @atom:cc @atom:os - @angle:h5-cc-ss @atom:h5 @atom:cc @atom:ss - @angle:c-c-ha @atom:c @atom:c @atom:ha - @angle:ha-cc-na @atom:ha @atom:cc @atom:na - @angle:ha-cc-nc @atom:ha @atom:cc @atom:nc - @angle:ha-cc-nd @atom:ha @atom:cc @atom:nd - @angle:ha-cc-os @atom:ha @atom:cc @atom:os - @angle:ha-cc-pd @atom:ha @atom:cc @atom:pd - @angle:ha-cc-ss @atom:ha @atom:cc @atom:ss - @angle:ch-c-ch @atom:ch @atom:c @atom:ch - @angle:ch-c-ha @atom:ch @atom:c @atom:ha - @angle:ch-c-o @atom:ch @atom:c @atom:o - @angle:cl-c-cl @atom:cl @atom:c @atom:cl - @angle:cl-c-f @atom:cl @atom:c @atom:f - @angle:cl-c-ha @atom:cl @atom:c @atom:ha - @angle:cl-c-o @atom:cl @atom:c @atom:o - @angle:cl-c-s @atom:cl @atom:c @atom:s - @angle:c-c-n @atom:c @atom:c @atom:n - @angle:na-cc-nc @atom:na @atom:cc @atom:nc - @angle:na-cc-nd @atom:na @atom:cc @atom:nd - @angle:na-cc-no @atom:na @atom:cc @atom:no - @angle:na-cc-oh @atom:na @atom:cc @atom:oh - @angle:na-cc-sx @atom:na @atom:cc @atom:sx - @angle:na-cc-sy @atom:na @atom:cc @atom:sy - @angle:nc-cc-nd @atom:nc @atom:cc @atom:nd - @angle:nc-cc-nh @atom:nc @atom:cc @atom:nh - @angle:nc-cc-no @atom:nc @atom:cc @atom:no - @angle:nc-cc-ss @atom:nc @atom:cc @atom:ss - @angle:nd-cc-nd @atom:nd @atom:cc @atom:nd - @angle:nd-cc-ne @atom:nd @atom:cc @atom:ne - @angle:nd-cc-nh @atom:nd @atom:cc @atom:nh - @angle:nd-cc-no @atom:nd @atom:cc @atom:no - @angle:nd-cc-oh @atom:nd @atom:cc @atom:oh - @angle:nd-cc-os @atom:nd @atom:cc @atom:os - @angle:nd-cc-sh @atom:nd @atom:cc @atom:sh - @angle:nd-cc-ss @atom:nd @atom:cc @atom:ss - @angle:nd-cc-sx @atom:nd @atom:cc @atom:sx - @angle:nd-cc-sy @atom:nd @atom:cc @atom:sy - @angle:ne-cc-ss @atom:ne @atom:cc @atom:ss - @angle:nh-cc-nh @atom:nh @atom:cc @atom:nh - @angle:nh-cc-os @atom:nh @atom:cc @atom:os - @angle:nh-cc-ss @atom:nh @atom:cc @atom:ss - @angle:n-cc-n2 @atom:n @atom:cc @atom:n2 - @angle:n-cc-na @atom:n @atom:cc @atom:na - @angle:n-cc-nc @atom:n @atom:cc @atom:nc - @angle:n-cc-nd @atom:n @atom:cc @atom:nd - @angle:n-cc-nh @atom:n @atom:cc @atom:nh - @angle:no-cc-os @atom:no @atom:cc @atom:os - @angle:no-cc-ss @atom:no @atom:cc @atom:ss - @angle:n-cc-ss @atom:n @atom:cc @atom:ss - @angle:c-c-o @atom:c @atom:c @atom:o - @angle:c-c-oh @atom:c @atom:c @atom:oh - @angle:c-c-os @atom:c @atom:c @atom:os - @angle:os-cc-ss @atom:os @atom:cc @atom:ss - @angle:ss-cc-ss @atom:ss @atom:cc @atom:ss - @angle:ss-cc-sy @atom:ss @atom:cc @atom:sy - @angle:cx-c-cx @atom:cx @atom:c @atom:cx - @angle:cx-c-n @atom:cx @atom:c @atom:n - @angle:cx-c-o @atom:cx @atom:c @atom:o - @angle:cx-c-oh @atom:cx @atom:c @atom:oh - @angle:cx-c-os @atom:cx @atom:c @atom:os - @angle:cy-c-cy @atom:cy @atom:c @atom:cy - @angle:cy-c-n @atom:cy @atom:c @atom:n - @angle:cy-c-o @atom:cy @atom:c @atom:o - @angle:cy-c-oh @atom:cy @atom:c @atom:oh - @angle:cy-c-os @atom:cy @atom:c @atom:os - @angle:c2-cd-c3 @atom:c2 @atom:cd @atom:c3 - @angle:c2-cd-ca @atom:c2 @atom:cd @atom:ca - @angle:c2-cd-cc @atom:c2 @atom:cd @atom:cc - @angle:c2-cd-cd @atom:c2 @atom:cd @atom:cd - @angle:c2-cd-ha @atom:c2 @atom:cd @atom:ha - @angle:c2-cd-n @atom:c2 @atom:cd @atom:n - @angle:c2-cd-os @atom:c2 @atom:cd @atom:os - @angle:c3-cd-ca @atom:c3 @atom:cd @atom:ca - @angle:c3-cd-cc @atom:c3 @atom:cd @atom:cc - @angle:c3-cd-cd @atom:c3 @atom:cd @atom:cd - @angle:c3-cd-ce @atom:c3 @atom:cd @atom:ce - @angle:c3-cd-ha @atom:c3 @atom:cd @atom:ha - @angle:c3-cd-n2 @atom:c3 @atom:cd @atom:n2 - @angle:c3-cd-n @atom:c3 @atom:cd @atom:n - @angle:c3-cd-na @atom:c3 @atom:cd @atom:na - @angle:c3-cd-nc @atom:c3 @atom:cd @atom:nc - @angle:c3-cd-nd @atom:c3 @atom:cd @atom:nd - @angle:c3-cd-os @atom:c3 @atom:cd @atom:os - @angle:c3-cd-ss @atom:c3 @atom:cd @atom:ss - @angle:ca-cd-cc @atom:ca @atom:cd @atom:cc - @angle:ca-cd-cd @atom:ca @atom:cd @atom:cd - @angle:ca-cd-ce @atom:ca @atom:cd @atom:ce - @angle:ca-cd-h4 @atom:ca @atom:cd @atom:h4 - @angle:ca-cd-ha @atom:ca @atom:cd @atom:ha - @angle:ca-cd-n @atom:ca @atom:cd @atom:n - @angle:ca-cd-na @atom:ca @atom:cd @atom:na - @angle:ca-cd-nc @atom:ca @atom:cd @atom:nc - @angle:ca-cd-nd @atom:ca @atom:cd @atom:nd - @angle:ca-cd-oh @atom:ca @atom:cd @atom:oh - @angle:ca-cd-os @atom:ca @atom:cd @atom:os - @angle:ca-cd-ss @atom:ca @atom:cd @atom:ss - @angle:c-cd-c2 @atom:c @atom:cd @atom:c2 - @angle:c-cd-c3 @atom:c @atom:cd @atom:c3 - @angle:c-cd-c @atom:c @atom:cd @atom:c - @angle:c-cd-ca @atom:c @atom:cd @atom:ca - @angle:c-cd-cc @atom:c @atom:cd @atom:cc - @angle:cc-cd-cc @atom:cc @atom:cd @atom:cc - @angle:cc-cd-cd @atom:cc @atom:cd @atom:cd - @angle:cc-cd-cf @atom:cc @atom:cd @atom:cf - @angle:cc-cd-ch @atom:cc @atom:cd @atom:ch - @angle:cc-cd-cl @atom:cc @atom:cd @atom:cl - @angle:cc-cd-cy @atom:cc @atom:cd @atom:cy - @angle:c-cd-cd @atom:c @atom:cd @atom:cd - @angle:c-cd-cf @atom:c @atom:cd @atom:cf - @angle:cc-cd-h4 @atom:cc @atom:cd @atom:h4 - @angle:cc-cd-ha @atom:cc @atom:cd @atom:ha - @angle:c-cd-cl @atom:c @atom:cd @atom:cl - @angle:cc-cd-n @atom:cc @atom:cd @atom:n - @angle:cc-cd-na @atom:cc @atom:cd @atom:na - @angle:cc-cd-nc @atom:cc @atom:cd @atom:nc - @angle:cc-cd-nd @atom:cc @atom:cd @atom:nd - @angle:cc-cd-nh @atom:cc @atom:cd @atom:nh - @angle:cc-cd-oh @atom:cc @atom:cd @atom:oh - @angle:cc-cd-os @atom:cc @atom:cd @atom:os - @angle:cc-cd-ss @atom:cc @atom:cd @atom:ss - @angle:cc-cd-sy @atom:cc @atom:cd @atom:sy - @angle:cd-cd-cd @atom:cd @atom:cd @atom:cd - @angle:cd-cd-ce @atom:cd @atom:cd @atom:ce - @angle:cd-cd-cf @atom:cd @atom:cd @atom:cf - @angle:cd-cd-ch @atom:cd @atom:cd @atom:ch - @angle:cd-cd-cy @atom:cd @atom:cd @atom:cy - @angle:cd-cd-h4 @atom:cd @atom:cd @atom:h4 - @angle:cd-cd-ha @atom:cd @atom:cd @atom:ha - @angle:cd-cd-n2 @atom:cd @atom:cd @atom:n2 - @angle:cd-cd-n @atom:cd @atom:cd @atom:n - @angle:cd-cd-na @atom:cd @atom:cd @atom:na - @angle:cd-cd-nc @atom:cd @atom:cd @atom:nc - @angle:cd-cd-nd @atom:cd @atom:cd @atom:nd - @angle:cd-cd-nh @atom:cd @atom:cd @atom:nh - @angle:cd-cd-oh @atom:cd @atom:cd @atom:oh - @angle:cd-cd-os @atom:cd @atom:cd @atom:os - @angle:cd-cd-pc @atom:cd @atom:cd @atom:pc - @angle:cd-cd-ss @atom:cd @atom:cd @atom:ss - @angle:ce-cd-nd @atom:ce @atom:cd @atom:nd - @angle:cf-cd-na @atom:cf @atom:cd @atom:na - @angle:cf-cd-nc @atom:cf @atom:cd @atom:nc - @angle:cf-cd-nd @atom:cf @atom:cd @atom:nd - @angle:cf-cd-os @atom:cf @atom:cd @atom:os - @angle:cf-cd-ss @atom:cf @atom:cd @atom:ss - @angle:c-cd-h4 @atom:c @atom:cd @atom:h4 - @angle:c-cd-ha @atom:c @atom:cd @atom:ha - @angle:cl-cd-nc @atom:cl @atom:cd @atom:nc - @angle:c-cd-n2 @atom:c @atom:cd @atom:n2 - @angle:c-cd-n @atom:c @atom:cd @atom:n - @angle:c-cd-nc @atom:c @atom:cd @atom:nc - @angle:c-cd-nd @atom:c @atom:cd @atom:nd - @angle:c-cd-oh @atom:c @atom:cd @atom:oh - @angle:c-cd-os @atom:c @atom:cd @atom:os - @angle:h4-cd-n @atom:h4 @atom:cd @atom:n - @angle:h4-cd-na @atom:h4 @atom:cd @atom:na - @angle:h4-cd-nc @atom:h4 @atom:cd @atom:nc - @angle:h4-cd-nd @atom:h4 @atom:cd @atom:nd - @angle:h4-cd-os @atom:h4 @atom:cd @atom:os - @angle:h4-cd-ss @atom:h4 @atom:cd @atom:ss - @angle:h5-cd-n @atom:h5 @atom:cd @atom:n - @angle:h5-cd-na @atom:h5 @atom:cd @atom:na - @angle:h5-cd-nc @atom:h5 @atom:cd @atom:nc - @angle:h5-cd-nd @atom:h5 @atom:cd @atom:nd - @angle:h5-cd-os @atom:h5 @atom:cd @atom:os - @angle:h5-cd-ss @atom:h5 @atom:cd @atom:ss - @angle:ha-cd-na @atom:ha @atom:cd @atom:na - @angle:ha-cd-nc @atom:ha @atom:cd @atom:nc - @angle:ha-cd-nd @atom:ha @atom:cd @atom:nd - @angle:ha-cd-os @atom:ha @atom:cd @atom:os - @angle:ha-cd-pc @atom:ha @atom:cd @atom:pc - @angle:ha-cd-ss @atom:ha @atom:cd @atom:ss - @angle:na-cd-nc @atom:na @atom:cd @atom:nc - @angle:na-cd-nd @atom:na @atom:cd @atom:nd - @angle:na-cd-nh @atom:na @atom:cd @atom:nh - @angle:na-cd-ss @atom:na @atom:cd @atom:ss - @angle:nc-cd-nd @atom:nc @atom:cd @atom:nd - @angle:nc-cd-nh @atom:nc @atom:cd @atom:nh - @angle:nc-cd-oh @atom:nc @atom:cd @atom:oh - @angle:nc-cd-os @atom:nc @atom:cd @atom:os - @angle:nc-cd-ss @atom:nc @atom:cd @atom:ss - @angle:nd-cd-nd @atom:nd @atom:cd @atom:nd - @angle:nd-cd-nh @atom:nd @atom:cd @atom:nh - @angle:nd-cd-ss @atom:nd @atom:cd @atom:ss - @angle:nh-cd-nh @atom:nh @atom:cd @atom:nh - @angle:nh-cd-os @atom:nh @atom:cd @atom:os - @angle:nh-cd-ss @atom:nh @atom:cd @atom:ss - @angle:n-cd-na @atom:n @atom:cd @atom:na - @angle:n-cd-nc @atom:n @atom:cd @atom:nc - @angle:n-cd-nd @atom:n @atom:cd @atom:nd - @angle:n-cd-nh @atom:n @atom:cd @atom:nh - @angle:n-cd-ss @atom:n @atom:cd @atom:ss - @angle:oh-cd-os @atom:oh @atom:cd @atom:os - @angle:os-cd-ss @atom:os @atom:cd @atom:ss - @angle:ss-cd-ss @atom:ss @atom:cd @atom:ss - @angle:ss-cd-sy @atom:ss @atom:cd @atom:sy - @angle:c2-ce-c3 @atom:c2 @atom:ce @atom:c3 - @angle:c2-ce-ca @atom:c2 @atom:ce @atom:ca - @angle:c2-ce-cc @atom:c2 @atom:ce @atom:cc - @angle:c2-ce-ce @atom:c2 @atom:ce @atom:ce - @angle:c2-ce-cg @atom:c2 @atom:ce @atom:cg - @angle:c2-ce-cl @atom:c2 @atom:ce @atom:cl - @angle:c2-ce-h4 @atom:c2 @atom:ce @atom:h4 - @angle:c2-ce-ha @atom:c2 @atom:ce @atom:ha - @angle:c2-ce-n1 @atom:c2 @atom:ce @atom:n1 - @angle:c2-ce-n2 @atom:c2 @atom:ce @atom:n2 - @angle:c2-ce-na @atom:c2 @atom:ce @atom:na - @angle:c2-ce-ne @atom:c2 @atom:ce @atom:ne - @angle:c2-ce-oh @atom:c2 @atom:ce @atom:oh - @angle:c2-ce-p2 @atom:c2 @atom:ce @atom:p2 - @angle:c2-ce-pe @atom:c2 @atom:ce @atom:pe - @angle:c2-ce-px @atom:c2 @atom:ce @atom:px - @angle:c2-ce-py @atom:c2 @atom:ce @atom:py - @angle:c2-ce-sx @atom:c2 @atom:ce @atom:sx - @angle:c2-ce-sy @atom:c2 @atom:ce @atom:sy - @angle:c3-ce-ca @atom:c3 @atom:ce @atom:ca - @angle:c3-ce-cc @atom:c3 @atom:ce @atom:cc - @angle:c3-ce-ce @atom:c3 @atom:ce @atom:ce - @angle:c3-ce-cf @atom:c3 @atom:ce @atom:cf - @angle:c3-ce-cg @atom:c3 @atom:ce @atom:cg - @angle:c3-ce-n2 @atom:c3 @atom:ce @atom:n2 - @angle:c3-ce-nf @atom:c3 @atom:ce @atom:nf - @angle:c3-ce-nh @atom:c3 @atom:ce @atom:nh - @angle:ca-ce-ca @atom:ca @atom:ce @atom:ca - @angle:ca-ce-cc @atom:ca @atom:ce @atom:cc - @angle:ca-ce-ce @atom:ca @atom:ce @atom:ce - @angle:ca-ce-cf @atom:ca @atom:ce @atom:cf - @angle:ca-ce-cl @atom:ca @atom:ce @atom:cl - @angle:ca-ce-h4 @atom:ca @atom:ce @atom:h4 - @angle:ca-ce-ha @atom:ca @atom:ce @atom:ha - @angle:ca-ce-n2 @atom:ca @atom:ce @atom:n2 - @angle:ca-ce-nf @atom:ca @atom:ce @atom:nf - @angle:ca-ce-nh @atom:ca @atom:ce @atom:nh - @angle:ca-ce-oh @atom:ca @atom:ce @atom:oh - @angle:ca-ce-os @atom:ca @atom:ce @atom:os - @angle:ca-ce-ss @atom:ca @atom:ce @atom:ss - @angle:c-ce-c2 @atom:c @atom:ce @atom:c2 - @angle:c-ce-c3 @atom:c @atom:ce @atom:c3 - @angle:c-ce-c @atom:c @atom:ce @atom:c - @angle:c-ce-ca @atom:c @atom:ce @atom:ca - @angle:cc-ce-cd @atom:cc @atom:ce @atom:cd - @angle:cc-ce-cf @atom:cc @atom:ce @atom:cf - @angle:c-ce-cd @atom:c @atom:ce @atom:cd - @angle:c-ce-ce @atom:c @atom:ce @atom:ce - @angle:c-ce-cf @atom:c @atom:ce @atom:cf - @angle:c-ce-cg @atom:c @atom:ce @atom:cg - @angle:cc-ce-h4 @atom:cc @atom:ce @atom:h4 - @angle:cc-ce-ha @atom:cc @atom:ce @atom:ha - @angle:c-ce-cl @atom:c @atom:ce @atom:cl - @angle:cc-ce-n2 @atom:cc @atom:ce @atom:n2 - @angle:cc-ce-nh @atom:cc @atom:ce @atom:nh - @angle:c-ce-cy @atom:c @atom:ce @atom:cy - @angle:cd-ce-ce @atom:cd @atom:ce @atom:ce - @angle:cd-ce-ha @atom:cd @atom:ce @atom:ha - @angle:ce-ce-ce @atom:ce @atom:ce @atom:ce - @angle:ce-ce-cf @atom:ce @atom:ce @atom:cf - @angle:ce-ce-cl @atom:ce @atom:ce @atom:cl - @angle:ce-ce-h4 @atom:ce @atom:ce @atom:h4 - @angle:ce-ce-ha @atom:ce @atom:ce @atom:ha - @angle:ce-ce-n1 @atom:ce @atom:ce @atom:n1 - @angle:ce-ce-n2 @atom:ce @atom:ce @atom:n2 - @angle:ce-ce-oh @atom:ce @atom:ce @atom:oh - @angle:cf-ce-cg @atom:cf @atom:ce @atom:cg - @angle:cf-ce-cy @atom:cf @atom:ce @atom:cy - @angle:cf-ce-h4 @atom:cf @atom:ce @atom:h4 - @angle:cf-ce-ha @atom:cf @atom:ce @atom:ha - @angle:cf-ce-n1 @atom:cf @atom:ce @atom:n1 - @angle:cf-ce-n @atom:cf @atom:ce @atom:n - @angle:cf-ce-nh @atom:cf @atom:ce @atom:nh - @angle:cf-ce-oh @atom:cf @atom:ce @atom:oh - @angle:cg-ce-cg @atom:cg @atom:ce @atom:cg - @angle:cg-ce-ha @atom:cg @atom:ce @atom:ha - @angle:cg-ce-n1 @atom:cg @atom:ce @atom:n1 - @angle:cg-ce-n2 @atom:cg @atom:ce @atom:n2 - @angle:c-ce-ha @atom:c @atom:ce @atom:ha - @angle:c-ce-n @atom:c @atom:ce @atom:n - @angle:c-ce-nh @atom:c @atom:ce @atom:nh - @angle:c-ce-oh @atom:c @atom:ce @atom:oh - @angle:c-ce-os @atom:c @atom:ce @atom:os - @angle:h4-ce-n1 @atom:h4 @atom:ce @atom:n1 - @angle:h4-ce-n2 @atom:h4 @atom:ce @atom:n2 - @angle:h4-ce-ne @atom:h4 @atom:ce @atom:ne - @angle:ha-ce-n1 @atom:ha @atom:ce @atom:n1 - @angle:ha-ce-n2 @atom:ha @atom:ce @atom:n2 - @angle:ha-ce-ne @atom:ha @atom:ce @atom:ne - @angle:ha-ce-nh @atom:ha @atom:ce @atom:nh - @angle:ha-ce-p2 @atom:ha @atom:ce @atom:p2 - @angle:ha-ce-pe @atom:ha @atom:ce @atom:pe - @angle:ha-ce-px @atom:ha @atom:ce @atom:px - @angle:ha-ce-py @atom:ha @atom:ce @atom:py - @angle:ha-ce-sx @atom:ha @atom:ce @atom:sx - @angle:ha-ce-sy @atom:ha @atom:ce @atom:sy - @angle:n2-ce-nh @atom:n2 @atom:ce @atom:nh - @angle:n2-ce-os @atom:n2 @atom:ce @atom:os - @angle:n2-ce-ss @atom:n2 @atom:ce @atom:ss - @angle:ne-ce-ne @atom:ne @atom:ce @atom:ne - @angle:ne-ce-nh @atom:ne @atom:ce @atom:nh - @angle:nf-ce-nh @atom:nf @atom:ce @atom:nh - @angle:pe-ce-pe @atom:pe @atom:ce @atom:pe - @angle:py-ce-py @atom:py @atom:ce @atom:py - @angle:sx-ce-sx @atom:sx @atom:ce @atom:sx - @angle:sy-ce-sy @atom:sy @atom:ce @atom:sy - @angle:c2-cf-c3 @atom:c2 @atom:cf @atom:c3 - @angle:c2-cf-ca @atom:c2 @atom:cf @atom:ca - @angle:c2-cf-cd @atom:c2 @atom:cf @atom:cd - @angle:c2-cf-cf @atom:c2 @atom:cf @atom:cf - @angle:c2-cf-ch @atom:c2 @atom:cf @atom:ch - @angle:c2-cf-ha @atom:c2 @atom:cf @atom:ha - @angle:c2-cf-n2 @atom:c2 @atom:cf @atom:n2 - @angle:c2-cf-nf @atom:c2 @atom:cf @atom:nf - @angle:c2-cf-p2 @atom:c2 @atom:cf @atom:p2 - @angle:c2-cf-pf @atom:c2 @atom:cf @atom:pf - @angle:c2-cf-px @atom:c2 @atom:cf @atom:px - @angle:c2-cf-py @atom:c2 @atom:cf @atom:py - @angle:c2-cf-sx @atom:c2 @atom:cf @atom:sx - @angle:c2-cf-sy @atom:c2 @atom:cf @atom:sy - @angle:c3-cf-ca @atom:c3 @atom:cf @atom:ca - @angle:c3-cf-cd @atom:c3 @atom:cf @atom:cd - @angle:c3-cf-ce @atom:c3 @atom:cf @atom:ce - @angle:c3-cf-cf @atom:c3 @atom:cf @atom:cf - @angle:c3-cf-n2 @atom:c3 @atom:cf @atom:n2 - @angle:ca-cf-ca @atom:ca @atom:cf @atom:ca - @angle:ca-cf-cc @atom:ca @atom:cf @atom:cc - @angle:ca-cf-cd @atom:ca @atom:cf @atom:cd - @angle:ca-cf-ce @atom:ca @atom:cf @atom:ce - @angle:ca-cf-ha @atom:ca @atom:cf @atom:ha - @angle:ca-cf-n2 @atom:ca @atom:cf @atom:n2 - @angle:ca-cf-ne @atom:ca @atom:cf @atom:ne - @angle:ca-cf-oh @atom:ca @atom:cf @atom:oh - @angle:c-cf-c2 @atom:c @atom:cf @atom:c2 - @angle:c-cf-c3 @atom:c @atom:cf @atom:c3 - @angle:c-cf-c @atom:c @atom:cf @atom:c - @angle:c-cf-cc @atom:c @atom:cf @atom:cc - @angle:cc-cf-cf @atom:cc @atom:cf @atom:cf - @angle:c-cf-cd @atom:c @atom:cf @atom:cd - @angle:c-cf-ce @atom:c @atom:cf @atom:ce - @angle:cc-cf-ha @atom:cc @atom:cf @atom:ha - @angle:cd-cf-ce @atom:cd @atom:cf @atom:ce - @angle:cd-cf-ha @atom:cd @atom:cf @atom:ha - @angle:cd-cf-n2 @atom:cd @atom:cf @atom:n2 - @angle:ce-cf-cf @atom:ce @atom:cf @atom:cf - @angle:ce-cf-ch @atom:ce @atom:cf @atom:ch - @angle:ce-cf-ha @atom:ce @atom:cf @atom:ha - @angle:ce-cf-n @atom:ce @atom:cf @atom:n - @angle:ce-cf-oh @atom:ce @atom:cf @atom:oh - @angle:cf-cf-cf @atom:cf @atom:cf @atom:cf - @angle:cf-cf-h4 @atom:cf @atom:cf @atom:h4 - @angle:cf-cf-ha @atom:cf @atom:cf @atom:ha - @angle:cf-cf-n1 @atom:cf @atom:cf @atom:n1 - @angle:cf-cf-n2 @atom:cf @atom:cf @atom:n2 - @angle:c-cf-ha @atom:c @atom:cf @atom:ha - @angle:ch-cf-ch @atom:ch @atom:cf @atom:ch - @angle:ch-cf-ha @atom:ch @atom:cf @atom:ha - @angle:ch-cf-n1 @atom:ch @atom:cf @atom:n1 - @angle:c-cf-n2 @atom:c @atom:cf @atom:n2 - @angle:c-cf-n @atom:c @atom:cf @atom:n - @angle:c-cf-nh @atom:c @atom:cf @atom:nh - @angle:f-c-f @atom:f @atom:c @atom:f - @angle:h4-cf-n2 @atom:h4 @atom:cf @atom:n2 - @angle:h4-cf-ne @atom:h4 @atom:cf @atom:ne - @angle:ha-cf-n1 @atom:ha @atom:cf @atom:n1 - @angle:ha-cf-n2 @atom:ha @atom:cf @atom:n2 - @angle:ha-cf-nf @atom:ha @atom:cf @atom:nf - @angle:ha-cf-nh @atom:ha @atom:cf @atom:nh - @angle:ha-cf-p2 @atom:ha @atom:cf @atom:p2 - @angle:ha-cf-pf @atom:ha @atom:cf @atom:pf - @angle:ha-cf-px @atom:ha @atom:cf @atom:px - @angle:ha-cf-py @atom:ha @atom:cf @atom:py - @angle:ha-cf-sx @atom:ha @atom:cf @atom:sx - @angle:ha-cf-sy @atom:ha @atom:cf @atom:sy - @angle:n2-cf-nh @atom:n2 @atom:cf @atom:nh - @angle:nf-cf-nf @atom:nf @atom:cf @atom:nf - @angle:f-c-o @atom:f @atom:c @atom:o - @angle:pf-cf-pf @atom:pf @atom:cf @atom:pf - @angle:py-cf-py @atom:py @atom:cf @atom:py - @angle:f-c-s @atom:f @atom:c @atom:s - @angle:sx-cf-sx @atom:sx @atom:cf @atom:sx - @angle:sy-cf-sy @atom:sy @atom:cf @atom:sy - @angle:c1-cg-ca @atom:c1 @atom:cg @atom:ca - @angle:c1-cg-cc @atom:c1 @atom:cg @atom:cc - @angle:c1-cg-ce @atom:c1 @atom:cg @atom:ce - @angle:c1-cg-cg @atom:c1 @atom:cg @atom:cg - @angle:c1-cg-ne @atom:c1 @atom:cg @atom:ne - @angle:c1-cg-pe @atom:c1 @atom:cg @atom:pe - @angle:ca-cg-ch @atom:ca @atom:cg @atom:ch - @angle:ca-cg-n1 @atom:ca @atom:cg @atom:n1 - @angle:c-cg-c1 @atom:c @atom:cg @atom:c1 - @angle:cc-cg-n1 @atom:cc @atom:cg @atom:n1 - @angle:ce-cg-ch @atom:ce @atom:cg @atom:ch - @angle:ce-cg-n1 @atom:ce @atom:cg @atom:n1 - @angle:n1-cg-ne @atom:n1 @atom:cg @atom:ne - @angle:h4-c-o @atom:h4 @atom:c @atom:o - @angle:h5-c-n @atom:h5 @atom:c @atom:n - @angle:h5-c-o @atom:h5 @atom:c @atom:o - @angle:ha-c-ha @atom:ha @atom:c @atom:ha - @angle:ha-c-i @atom:ha @atom:c @atom:i - @angle:ha-c-n @atom:ha @atom:c @atom:n - @angle:ha-c-o @atom:ha @atom:c @atom:o - @angle:ha-c-oh @atom:ha @atom:c @atom:oh - @angle:ha-c-os @atom:ha @atom:c @atom:os - @angle:ha-c-s @atom:ha @atom:c @atom:s - @angle:c1-ch-ca @atom:c1 @atom:ch @atom:ca - @angle:c1-ch-cf @atom:c1 @atom:ch @atom:cf - @angle:c1-ch-ch @atom:c1 @atom:ch @atom:ch - @angle:c1-ch-nf @atom:c1 @atom:ch @atom:nf - @angle:c1-ch-pf @atom:c1 @atom:ch @atom:pf - @angle:ca-ch-cg @atom:ca @atom:ch @atom:cg - @angle:ca-ch-n1 @atom:ca @atom:ch @atom:n1 - @angle:c-ch-c1 @atom:c @atom:ch @atom:c1 - @angle:cd-ch-n1 @atom:cd @atom:ch @atom:n1 - @angle:cf-ch-cg @atom:cf @atom:ch @atom:cg - @angle:cf-ch-n1 @atom:cf @atom:ch @atom:n1 - @angle:cg-ch-ch @atom:cg @atom:ch @atom:ch - @angle:n1-ch-nf @atom:n1 @atom:ch @atom:nf - @angle:i-c-i @atom:i @atom:c @atom:i - @angle:i-c-o @atom:i @atom:c @atom:o - @angle:f-cl-f @atom:f @atom:cl @atom:f - @angle:n2-c-n2 @atom:n2 @atom:c @atom:n2 - @angle:n2-c-o @atom:n2 @atom:c @atom:o - @angle:n4-c-n4 @atom:n4 @atom:c @atom:n4 - @angle:n4-c-o @atom:n4 @atom:c @atom:o - @angle:nc-c-o @atom:nc @atom:c @atom:o - @angle:nd-c-o @atom:nd @atom:c @atom:o - @angle:ne-c-ne @atom:ne @atom:c @atom:ne - @angle:ne-c-o @atom:ne @atom:c @atom:o - @angle:nf-c-nf @atom:nf @atom:c @atom:nf - @angle:nf-c-o @atom:nf @atom:c @atom:o - @angle:n-c-n @atom:n @atom:c @atom:n - @angle:n-c-nc @atom:n @atom:c @atom:nc - @angle:n-c-nd @atom:n @atom:c @atom:nd - @angle:n-c-ne @atom:n @atom:c @atom:ne - @angle:n-c-o @atom:n @atom:c @atom:o - @angle:n-c-oh @atom:n @atom:c @atom:oh - @angle:no-c-no @atom:no @atom:c @atom:no - @angle:no-c-o @atom:no @atom:c @atom:o - @angle:n-c-os @atom:n @atom:c @atom:os - @angle:n-c-s @atom:n @atom:c @atom:s - @angle:n-c-sh @atom:n @atom:c @atom:sh - @angle:n-c-ss @atom:n @atom:c @atom:ss - @angle:oh-c-oh @atom:oh @atom:c @atom:oh - @angle:oh-c-s @atom:oh @atom:c @atom:s - @angle:o-c-o @atom:o @atom:c @atom:o - @angle:o-c-oh @atom:o @atom:c @atom:oh - @angle:o-c-os @atom:o @atom:c @atom:os - @angle:o-c-p2 @atom:o @atom:c @atom:p2 - @angle:o-c-p3 @atom:o @atom:c @atom:p3 - @angle:o-c-p5 @atom:o @atom:c @atom:p5 - @angle:o-c-pe @atom:o @atom:c @atom:pe - @angle:o-c-pf @atom:o @atom:c @atom:pf - @angle:o-c-px @atom:o @atom:c @atom:px - @angle:o-c-py @atom:o @atom:c @atom:py - @angle:o-c-s4 @atom:o @atom:c @atom:s4 - @angle:o-c-s6 @atom:o @atom:c @atom:s6 - @angle:o-c-s @atom:o @atom:c @atom:s - @angle:o-c-sh @atom:o @atom:c @atom:sh - @angle:os-c-os @atom:os @atom:c @atom:os - @angle:o-c-ss @atom:o @atom:c @atom:ss - @angle:os-c-s @atom:os @atom:c @atom:s - @angle:os-c-ss @atom:os @atom:c @atom:ss - @angle:o-c-sx @atom:o @atom:c @atom:sx - @angle:o-c-sy @atom:o @atom:c @atom:sy - @angle:p2-c-p2 @atom:p2 @atom:c @atom:p2 - @angle:p3-c-p3 @atom:p3 @atom:c @atom:p3 - @angle:p3-c-py @atom:p3 @atom:c @atom:py - @angle:p5-c-p5 @atom:p5 @atom:c @atom:p5 - @angle:ca-cp-ca @atom:ca @atom:cp @atom:ca - @angle:ca-cp-cp @atom:ca @atom:cp @atom:cp - @angle:ca-cp-na @atom:ca @atom:cp @atom:na - @angle:ca-cp-nb @atom:ca @atom:cp @atom:nb - @angle:cp-cp-cp @atom:cp @atom:cp @atom:cp - @angle:cp-cp-cq @atom:cp @atom:cp @atom:cq - @angle:cp-cp-nb @atom:cp @atom:cp @atom:nb - @angle:pe-c-pe @atom:pe @atom:c @atom:pe - @angle:pf-c-pf @atom:pf @atom:c @atom:pf - @angle:nb-cp-nb @atom:nb @atom:cp @atom:nb - @angle:py-c-py @atom:py @atom:c @atom:py - @angle:ca-cq-ca @atom:ca @atom:cq @atom:ca - @angle:ca-cq-cq @atom:ca @atom:cq @atom:cq - @angle:ca-cq-nb @atom:ca @atom:cq @atom:nb - @angle:cp-cq-cq @atom:cp @atom:cq @atom:cq - @angle:cq-cq-cq @atom:cq @atom:cq @atom:cq - @angle:cq-cq-nb @atom:cq @atom:cq @atom:nb - @angle:s4-c-s4 @atom:s4 @atom:c @atom:s4 - @angle:s6-c-s6 @atom:s6 @atom:c @atom:s6 - @angle:sh-c-sh @atom:sh @atom:c @atom:sh - @angle:s-c-s @atom:s @atom:c @atom:s - @angle:s-c-sh @atom:s @atom:c @atom:sh - @angle:s-c-ss @atom:s @atom:c @atom:ss - @angle:ss-c-ss @atom:ss @atom:c @atom:ss - @angle:sx-c-sx @atom:sx @atom:c @atom:sx - @angle:sy-c-sy @atom:sy @atom:c @atom:sy - @angle:c2-cu-cx @atom:c2 @atom:cu @atom:cx - @angle:c-cu-cu @atom:c @atom:cu @atom:cu - @angle:cu-cu-cx @atom:cu @atom:cu @atom:cx - @angle:cu-cu-ha @atom:cu @atom:cu @atom:ha - @angle:cv-cv-cy @atom:cv @atom:cv @atom:cy - @angle:cv-cv-ha @atom:cv @atom:cv @atom:ha - @angle:cx-cv-cx @atom:cx @atom:cv @atom:cx - @angle:cy-cv-ha @atom:cy @atom:cv @atom:ha - @angle:c1-cx-cx @atom:c1 @atom:cx @atom:cx - @angle:c2-cx-cx @atom:c2 @atom:cx @atom:cx - @angle:c2-cx-h1 @atom:c2 @atom:cx @atom:h1 - @angle:c2-cx-hc @atom:c2 @atom:cx @atom:hc - @angle:c2-cx-os @atom:c2 @atom:cx @atom:os - @angle:c3-cx-c3 @atom:c3 @atom:cx @atom:c3 - @angle:c3-cx-cx @atom:c3 @atom:cx @atom:cx - @angle:c3-cx-h1 @atom:c3 @atom:cx @atom:h1 - @angle:c3-cx-hc @atom:c3 @atom:cx @atom:hc - @angle:c3-cx-n3 @atom:c3 @atom:cx @atom:n3 - @angle:c3-cx-os @atom:c3 @atom:cx @atom:os - @angle:ca-cx-cx @atom:ca @atom:cx @atom:cx - @angle:ca-cx-h1 @atom:ca @atom:cx @atom:h1 - @angle:ca-cx-hc @atom:ca @atom:cx @atom:hc - @angle:ca-cx-oh @atom:ca @atom:cx @atom:oh - @angle:ca-cx-os @atom:ca @atom:cx @atom:os - @angle:c-cx-c3 @atom:c @atom:cx @atom:c3 - @angle:cc-cx-cx @atom:cc @atom:cx @atom:cx - @angle:cc-cx-hc @atom:cc @atom:cx @atom:hc - @angle:c-cx-cx @atom:c @atom:cx @atom:cx - @angle:cd-cx-cx @atom:cd @atom:cx @atom:cx - @angle:c-cx-h1 @atom:c @atom:cx @atom:h1 - @angle:c-cx-hc @atom:c @atom:cx @atom:hc - @angle:cl-cx-cl @atom:cl @atom:cx @atom:cl - @angle:cl-cx-cx @atom:cl @atom:cx @atom:cx - @angle:cl-cx-h1 @atom:cl @atom:cx @atom:h1 - @angle:cl-cx-hc @atom:cl @atom:cx @atom:hc - @angle:c-cx-os @atom:c @atom:cx @atom:os - @angle:cu-cx-cu @atom:cu @atom:cx @atom:cu - @angle:cu-cx-cx @atom:cu @atom:cx @atom:cx - @angle:cu-cx-hc @atom:cu @atom:cx @atom:hc - @angle:cx-cx-cx @atom:cx @atom:cx @atom:cx - @angle:cx-cx-cy @atom:cx @atom:cx @atom:cy - @angle:cx-cx-f @atom:cx @atom:cx @atom:f - @angle:cx-cx-h1 @atom:cx @atom:cx @atom:h1 - @angle:cx-cx-hc @atom:cx @atom:cx @atom:hc - @angle:cx-cx-hx @atom:cx @atom:cx @atom:hx - @angle:cx-cx-n3 @atom:cx @atom:cx @atom:n3 - @angle:cx-cx-na @atom:cx @atom:cx @atom:na - @angle:cx-cx-nh @atom:cx @atom:cx @atom:nh - @angle:cx-cx-os @atom:cx @atom:cx @atom:os - @angle:cy-cx-hc @atom:cy @atom:cx @atom:hc - @angle:f-cx-f @atom:f @atom:cx @atom:f - @angle:f-cx-h1 @atom:f @atom:cx @atom:h1 - @angle:f-cx-hc @atom:f @atom:cx @atom:hc - @angle:h1-cx-h1 @atom:h1 @atom:cx @atom:h1 - @angle:h1-cx-n3 @atom:h1 @atom:cx @atom:n3 - @angle:h1-cx-n @atom:h1 @atom:cx @atom:n - @angle:h1-cx-na @atom:h1 @atom:cx @atom:na - @angle:h1-cx-nh @atom:h1 @atom:cx @atom:nh - @angle:h1-cx-os @atom:h1 @atom:cx @atom:os - @angle:h2-cx-h2 @atom:h2 @atom:cx @atom:h2 - @angle:h2-cx-n2 @atom:h2 @atom:cx @atom:n2 - @angle:hc-cx-hc @atom:hc @atom:cx @atom:hc - @angle:hc-cx-os @atom:hc @atom:cx @atom:os - @angle:hx-cx-n4 @atom:hx @atom:cx @atom:n4 - @angle:n2-cx-n2 @atom:n2 @atom:cx @atom:n2 - @angle:n-cx-oh @atom:n @atom:cx @atom:oh - @angle:n-cx-os @atom:n @atom:cx @atom:os - @angle:oh-cx-oh @atom:oh @atom:cx @atom:oh - @angle:oh-cx-os @atom:oh @atom:cx @atom:os - @angle:os-cx-os @atom:os @atom:cx @atom:os - @angle:c2-cy-cy @atom:c2 @atom:cy @atom:cy - @angle:c3-cy-c3 @atom:c3 @atom:cy @atom:c3 - @angle:c3-cy-cy @atom:c3 @atom:cy @atom:cy - @angle:c3-cy-h1 @atom:c3 @atom:cy @atom:h1 - @angle:c3-cy-hc @atom:c3 @atom:cy @atom:hc - @angle:c3-cy-n3 @atom:c3 @atom:cy @atom:n3 - @angle:c3-cy-n @atom:c3 @atom:cy @atom:n - @angle:c3-cy-os @atom:c3 @atom:cy @atom:os - @angle:c-cy-c3 @atom:c @atom:cy @atom:c3 - @angle:cc-cy-cy @atom:cc @atom:cy @atom:cy - @angle:c-cy-cy @atom:c @atom:cy @atom:cy - @angle:cd-cy-cy @atom:cd @atom:cy @atom:cy - @angle:ce-cy-h2 @atom:ce @atom:cy @atom:h2 - @angle:ce-cy-n @atom:ce @atom:cy @atom:n - @angle:ce-cy-ss @atom:ce @atom:cy @atom:ss - @angle:c-cy-h1 @atom:c @atom:cy @atom:h1 - @angle:c-cy-hc @atom:c @atom:cy @atom:hc - @angle:cl-cy-cy @atom:cl @atom:cy @atom:cy - @angle:cl-cy-h1 @atom:cl @atom:cy @atom:h1 - @angle:cl-cy-hc @atom:cl @atom:cy @atom:hc - @angle:c-cy-n @atom:c @atom:cy @atom:n - @angle:c-cy-os @atom:c @atom:cy @atom:os - @angle:cv-cy-cy @atom:cv @atom:cy @atom:cy - @angle:cv-cy-hc @atom:cv @atom:cy @atom:hc - @angle:cx-cy-cy @atom:cx @atom:cy @atom:cy - @angle:cx-cy-hc @atom:cx @atom:cy @atom:hc - @angle:cy-cy-cy @atom:cy @atom:cy @atom:cy - @angle:cy-cy-f @atom:cy @atom:cy @atom:f - @angle:cy-cy-h1 @atom:cy @atom:cy @atom:h1 - @angle:cy-cy-h2 @atom:cy @atom:cy @atom:h2 - @angle:cy-cy-hc @atom:cy @atom:cy @atom:hc - @angle:cy-cy-n3 @atom:cy @atom:cy @atom:n3 - @angle:cy-cy-n @atom:cy @atom:cy @atom:n - @angle:cy-cy-na @atom:cy @atom:cy @atom:na - @angle:cy-cy-oh @atom:cy @atom:cy @atom:oh - @angle:cy-cy-os @atom:cy @atom:cy @atom:os - @angle:cy-cy-s6 @atom:cy @atom:cy @atom:s6 - @angle:cy-cy-ss @atom:cy @atom:cy @atom:ss - @angle:h1-cy-h1 @atom:h1 @atom:cy @atom:h1 - @angle:h1-cy-n3 @atom:h1 @atom:cy @atom:n3 - @angle:h1-cy-n @atom:h1 @atom:cy @atom:n - @angle:h1-cy-oh @atom:h1 @atom:cy @atom:oh - @angle:h1-cy-os @atom:h1 @atom:cy @atom:os - @angle:h1-cy-s6 @atom:h1 @atom:cy @atom:s6 - @angle:h2-cy-n @atom:h2 @atom:cy @atom:n - @angle:h2-cy-os @atom:h2 @atom:cy @atom:os - @angle:h2-cy-s6 @atom:h2 @atom:cy @atom:s6 - @angle:h2-cy-ss @atom:h2 @atom:cy @atom:ss - @angle:hc-cy-hc @atom:hc @atom:cy @atom:hc - @angle:n-cy-os @atom:n @atom:cy @atom:os - @angle:n-cy-s6 @atom:n @atom:cy @atom:s6 - @angle:n-cy-ss @atom:n @atom:cy @atom:ss - @angle:nh-cz-nh @atom:nh @atom:cz @atom:nh - @angle:br-n1-c1 @atom:br @atom:n1 @atom:c1 - @angle:c1-n1-c1 @atom:c1 @atom:n1 @atom:c1 - @angle:c1-n1-c2 @atom:c1 @atom:n1 @atom:c2 - @angle:c1-n1-c3 @atom:c1 @atom:n1 @atom:c3 - @angle:c1-n1-ca @atom:c1 @atom:n1 @atom:ca - @angle:c1-n1-cl @atom:c1 @atom:n1 @atom:cl - @angle:c1-n1-f @atom:c1 @atom:n1 @atom:f - @angle:c1-n1-hn @atom:c1 @atom:n1 @atom:hn - @angle:c1-n1-i @atom:c1 @atom:n1 @atom:i - @angle:c1-n1-n1 @atom:c1 @atom:n1 @atom:n1 - @angle:c1-n1-n2 @atom:c1 @atom:n1 @atom:n2 - @angle:c1-n1-n3 @atom:c1 @atom:n1 @atom:n3 - @angle:c1-n1-n4 @atom:c1 @atom:n1 @atom:n4 - @angle:c1-n1-na @atom:c1 @atom:n1 @atom:na - @angle:c1-n1-nh @atom:c1 @atom:n1 @atom:nh - @angle:c1-n1-o @atom:c1 @atom:n1 @atom:o - @angle:c1-n1-oh @atom:c1 @atom:n1 @atom:oh - @angle:c1-n1-os @atom:c1 @atom:n1 @atom:os - @angle:c1-n1-p2 @atom:c1 @atom:n1 @atom:p2 - @angle:c1-n1-p3 @atom:c1 @atom:n1 @atom:p3 - @angle:c1-n1-p4 @atom:c1 @atom:n1 @atom:p4 - @angle:c1-n1-p5 @atom:c1 @atom:n1 @atom:p5 - @angle:c1-n1-s2 @atom:c1 @atom:n1 @atom:s2 - @angle:c1-n1-s4 @atom:c1 @atom:n1 @atom:s4 - @angle:c1-n1-s @atom:c1 @atom:n1 @atom:s - @angle:c1-n1-s6 @atom:c1 @atom:n1 @atom:s6 - @angle:c1-n1-sh @atom:c1 @atom:n1 @atom:sh - @angle:c1-n1-ss @atom:c1 @atom:n1 @atom:ss - @angle:c2-n1-n1 @atom:c2 @atom:n1 @atom:n1 - @angle:c2-n1-o @atom:c2 @atom:n1 @atom:o - @angle:c2-n1-s @atom:c2 @atom:n1 @atom:s - @angle:c3-n1-n1 @atom:c3 @atom:n1 @atom:n1 - @angle:ca-n1-n1 @atom:ca @atom:n1 @atom:n1 - @angle:ce-n1-o @atom:ce @atom:n1 @atom:o - @angle:ce-n1-s @atom:ce @atom:n1 @atom:s - @angle:cf-n1-o @atom:cf @atom:n1 @atom:o - @angle:cf-n1-s @atom:cf @atom:n1 @atom:s - @angle:cl-n1-n1 @atom:cl @atom:n1 @atom:n1 - @angle:f-n1-n1 @atom:f @atom:n1 @atom:n1 - @angle:hn-n1-n1 @atom:hn @atom:n1 @atom:n1 - @angle:i-n1-n1 @atom:i @atom:n1 @atom:n1 - @angle:n1-n1-n1 @atom:n1 @atom:n1 @atom:n1 - @angle:n1-n1-n2 @atom:n1 @atom:n1 @atom:n2 - @angle:n1-n1-n3 @atom:n1 @atom:n1 @atom:n3 - @angle:n1-n1-n4 @atom:n1 @atom:n1 @atom:n4 - @angle:n1-n1-na @atom:n1 @atom:n1 @atom:na - @angle:n1-n1-nh @atom:n1 @atom:n1 @atom:nh - @angle:n1-n1-o @atom:n1 @atom:n1 @atom:o - @angle:n1-n1-oh @atom:n1 @atom:n1 @atom:oh - @angle:n1-n1-os @atom:n1 @atom:n1 @atom:os - @angle:n1-n1-p2 @atom:n1 @atom:n1 @atom:p2 - @angle:n1-n1-p3 @atom:n1 @atom:n1 @atom:p3 - @angle:n1-n1-s @atom:n1 @atom:n1 @atom:s - @angle:n1-n1-sh @atom:n1 @atom:n1 @atom:sh - @angle:n1-n1-ss @atom:n1 @atom:n1 @atom:ss - @angle:o-n1-p2 @atom:o @atom:n1 @atom:p2 - @angle:p2-n1-s @atom:p2 @atom:n1 @atom:s - @angle:br-n2-br @atom:br @atom:n2 @atom:br - @angle:br-n2-c2 @atom:br @atom:n2 @atom:c2 - @angle:br-n2-n2 @atom:br @atom:n2 @atom:n2 - @angle:br-n2-o @atom:br @atom:n2 @atom:o - @angle:br-n2-p2 @atom:br @atom:n2 @atom:p2 - @angle:br-n2-s @atom:br @atom:n2 @atom:s - @angle:c1-n2-c1 @atom:c1 @atom:n2 @atom:c1 - @angle:c1-n2-c3 @atom:c1 @atom:n2 @atom:c3 - @angle:c1-n2-cl @atom:c1 @atom:n2 @atom:cl - @angle:c1-n2-hn @atom:c1 @atom:n2 @atom:hn - @angle:c1-n2-n2 @atom:c1 @atom:n2 @atom:n2 - @angle:c1-n2-o @atom:c1 @atom:n2 @atom:o - @angle:c1-n2-p2 @atom:c1 @atom:n2 @atom:p2 - @angle:c1-n2-s @atom:c1 @atom:n2 @atom:s - @angle:c2-n2-c2 @atom:c2 @atom:n2 @atom:c2 - @angle:c2-n2-c3 @atom:c2 @atom:n2 @atom:c3 - @angle:c2-n2-ca @atom:c2 @atom:n2 @atom:ca - @angle:c2-n2-cl @atom:c2 @atom:n2 @atom:cl - @angle:c2-n2-f @atom:c2 @atom:n2 @atom:f - @angle:c2-n2-hn @atom:c2 @atom:n2 @atom:hn - @angle:c2-n2-i @atom:c2 @atom:n2 @atom:i - @angle:c2-n2-n1 @atom:c2 @atom:n2 @atom:n1 - @angle:c2-n2-n2 @atom:c2 @atom:n2 @atom:n2 - @angle:c2-n2-n3 @atom:c2 @atom:n2 @atom:n3 - @angle:c2-n2-n4 @atom:c2 @atom:n2 @atom:n4 - @angle:c2-n2-n @atom:c2 @atom:n2 @atom:n - @angle:c2-n2-na @atom:c2 @atom:n2 @atom:na - @angle:c2-n2-nh @atom:c2 @atom:n2 @atom:nh - @angle:c2-n2-no @atom:c2 @atom:n2 @atom:no - @angle:c2-n2-o @atom:c2 @atom:n2 @atom:o - @angle:c2-n2-oh @atom:c2 @atom:n2 @atom:oh - @angle:c2-n2-os @atom:c2 @atom:n2 @atom:os - @angle:c2-n2-p2 @atom:c2 @atom:n2 @atom:p2 - @angle:c2-n2-p3 @atom:c2 @atom:n2 @atom:p3 - @angle:c2-n2-p4 @atom:c2 @atom:n2 @atom:p4 - @angle:c2-n2-s4 @atom:c2 @atom:n2 @atom:s4 - @angle:c2-n2-s6 @atom:c2 @atom:n2 @atom:s6 - @angle:c2-n2-s @atom:c2 @atom:n2 @atom:s - @angle:c2-n2-sh @atom:c2 @atom:n2 @atom:sh - @angle:c2-n2-ss @atom:c2 @atom:n2 @atom:ss - @angle:c3-n2-c3 @atom:c3 @atom:n2 @atom:c3 - @angle:c3-n2-ca @atom:c3 @atom:n2 @atom:ca - @angle:c3-n2-ce @atom:c3 @atom:n2 @atom:ce - @angle:c3-n2-cf @atom:c3 @atom:n2 @atom:cf - @angle:c3-n2-hn @atom:c3 @atom:n2 @atom:hn - @angle:c3-n2-n1 @atom:c3 @atom:n2 @atom:n1 - @angle:c3-n2-n2 @atom:c3 @atom:n2 @atom:n2 - @angle:c3-n2-nh @atom:c3 @atom:n2 @atom:nh - @angle:c3-n2-o @atom:c3 @atom:n2 @atom:o - @angle:c3-n2-p2 @atom:c3 @atom:n2 @atom:p2 - @angle:c3-n2-s6 @atom:c3 @atom:n2 @atom:s6 - @angle:c3-n2-s @atom:c3 @atom:n2 @atom:s - @angle:ca-n2-ca @atom:ca @atom:n2 @atom:ca - @angle:ca-n2-hn @atom:ca @atom:n2 @atom:hn - @angle:ca-n2-n2 @atom:ca @atom:n2 @atom:n2 - @angle:ca-n2-o @atom:ca @atom:n2 @atom:o - @angle:ca-n2-p2 @atom:ca @atom:n2 @atom:p2 - @angle:ca-n2-s @atom:ca @atom:n2 @atom:s - @angle:c-n2-c2 @atom:c @atom:n2 @atom:c2 - @angle:c-n2-c @atom:c @atom:n2 @atom:c - @angle:c-n2-ca @atom:c @atom:n2 @atom:ca - @angle:cc-n2-cl @atom:cc @atom:n2 @atom:cl - @angle:cc-n2-hn @atom:cc @atom:n2 @atom:hn - @angle:cc-n2-na @atom:cc @atom:n2 @atom:na - @angle:cc-n2-nh @atom:cc @atom:n2 @atom:nh - @angle:cd-n2-cl @atom:cd @atom:n2 @atom:cl - @angle:cd-n2-hn @atom:cd @atom:n2 @atom:hn - @angle:ce-n2-hn @atom:ce @atom:n2 @atom:hn - @angle:ce-n2-n @atom:ce @atom:n2 @atom:n - @angle:ce-n2-nh @atom:ce @atom:n2 @atom:nh - @angle:ce-n2-o @atom:ce @atom:n2 @atom:o - @angle:ce-n2-oh @atom:ce @atom:n2 @atom:oh - @angle:ce-n2-os @atom:ce @atom:n2 @atom:os - @angle:ce-n2-s @atom:ce @atom:n2 @atom:s - @angle:cf-n2-hn @atom:cf @atom:n2 @atom:hn - @angle:cf-n2-n @atom:cf @atom:n2 @atom:n - @angle:cf-n2-nh @atom:cf @atom:n2 @atom:nh - @angle:cf-n2-o @atom:cf @atom:n2 @atom:o - @angle:cf-n2-oh @atom:cf @atom:n2 @atom:oh - @angle:cf-n2-os @atom:cf @atom:n2 @atom:os - @angle:cf-n2-s @atom:cf @atom:n2 @atom:s - @angle:cl-n2-n1 @atom:cl @atom:n2 @atom:n1 - @angle:cl-n2-n2 @atom:cl @atom:n2 @atom:n2 - @angle:cl-n2-o @atom:cl @atom:n2 @atom:o - @angle:cl-n2-p2 @atom:cl @atom:n2 @atom:p2 - @angle:cl-n2-s @atom:cl @atom:n2 @atom:s - @angle:cx-n2-n2 @atom:cx @atom:n2 @atom:n2 - @angle:f-n2-n2 @atom:f @atom:n2 @atom:n2 - @angle:f-n2-o @atom:f @atom:n2 @atom:o - @angle:f-n2-p2 @atom:f @atom:n2 @atom:p2 - @angle:f-n2-s @atom:f @atom:n2 @atom:s - @angle:hn-n2-hn @atom:hn @atom:n2 @atom:hn - @angle:hn-n2-n1 @atom:hn @atom:n2 @atom:n1 - @angle:hn-n2-n2 @atom:hn @atom:n2 @atom:n2 - @angle:hn-n2-ne @atom:hn @atom:n2 @atom:ne - @angle:hn-n2-nf @atom:hn @atom:n2 @atom:nf - @angle:hn-n2-o @atom:hn @atom:n2 @atom:o - @angle:hn-n2-p2 @atom:hn @atom:n2 @atom:p2 - @angle:hn-n2-p4 @atom:hn @atom:n2 @atom:p4 - @angle:hn-n2-p5 @atom:hn @atom:n2 @atom:p5 - @angle:hn-n2-pe @atom:hn @atom:n2 @atom:pe - @angle:hn-n2-pf @atom:hn @atom:n2 @atom:pf - @angle:hn-n2-s2 @atom:hn @atom:n2 @atom:s2 - @angle:hn-n2-s4 @atom:hn @atom:n2 @atom:s4 - @angle:hn-n2-s @atom:hn @atom:n2 @atom:s - @angle:hn-n2-s6 @atom:hn @atom:n2 @atom:s6 - @angle:i-n2-n2 @atom:i @atom:n2 @atom:n2 - @angle:i-n2-o @atom:i @atom:n2 @atom:o - @angle:i-n2-p2 @atom:i @atom:n2 @atom:p2 - @angle:i-n2-s @atom:i @atom:n2 @atom:s - @angle:n1-n2-n1 @atom:n1 @atom:n2 @atom:n1 - @angle:n2-n2-n1 @atom:n2 @atom:n2 @atom:n1 - @angle:n2-n2-n2 @atom:n2 @atom:n2 @atom:n2 - @angle:n2-n2-n3 @atom:n2 @atom:n2 @atom:n3 - @angle:n2-n2-n4 @atom:n2 @atom:n2 @atom:n4 - @angle:n2-n2-na @atom:n2 @atom:n2 @atom:na - @angle:n2-n2-nh @atom:n2 @atom:n2 @atom:nh - @angle:n2-n2-no @atom:n2 @atom:n2 @atom:no - @angle:n2-n2-o @atom:n2 @atom:n2 @atom:o - @angle:n2-n2-oh @atom:n2 @atom:n2 @atom:oh - @angle:n2-n2-os @atom:n2 @atom:n2 @atom:os - @angle:n2-n2-p2 @atom:n2 @atom:n2 @atom:p2 - @angle:n2-n2-p3 @atom:n2 @atom:n2 @atom:p3 - @angle:n2-n2-p4 @atom:n2 @atom:n2 @atom:p4 - @angle:n2-n2-p5 @atom:n2 @atom:n2 @atom:p5 - @angle:n2-n2-s4 @atom:n2 @atom:n2 @atom:s4 - @angle:n2-n2-s6 @atom:n2 @atom:n2 @atom:s6 - @angle:n2-n2-s @atom:n2 @atom:n2 @atom:s - @angle:n2-n2-sh @atom:n2 @atom:n2 @atom:sh - @angle:n2-n2-ss @atom:n2 @atom:n2 @atom:ss - @angle:n3-n2-n3 @atom:n3 @atom:n2 @atom:n3 - @angle:n3-n2-o @atom:n3 @atom:n2 @atom:o - @angle:n3-n2-p2 @atom:n3 @atom:n2 @atom:p2 - @angle:n3-n2-s @atom:n3 @atom:n2 @atom:s - @angle:n4-n2-n4 @atom:n4 @atom:n2 @atom:n4 - @angle:n4-n2-o @atom:n4 @atom:n2 @atom:o - @angle:n4-n2-p2 @atom:n4 @atom:n2 @atom:p2 - @angle:n4-n2-s @atom:n4 @atom:n2 @atom:s - @angle:na-n2-na @atom:na @atom:n2 @atom:na - @angle:na-n2-o @atom:na @atom:n2 @atom:o - @angle:na-n2-p2 @atom:na @atom:n2 @atom:p2 - @angle:na-n2-s @atom:na @atom:n2 @atom:s - @angle:ne-n2-nh @atom:ne @atom:n2 @atom:nh - @angle:ne-n2-o @atom:ne @atom:n2 @atom:o - @angle:ne-n2-s @atom:ne @atom:n2 @atom:s - @angle:nf-n2-nh @atom:nf @atom:n2 @atom:nh - @angle:nf-n2-o @atom:nf @atom:n2 @atom:o - @angle:nf-n2-s @atom:nf @atom:n2 @atom:s - @angle:nh-n2-nh @atom:nh @atom:n2 @atom:nh - @angle:nh-n2-o @atom:nh @atom:n2 @atom:o - @angle:nh-n2-p2 @atom:nh @atom:n2 @atom:p2 - @angle:nh-n2-s @atom:nh @atom:n2 @atom:s - @angle:n-n2-n2 @atom:n @atom:n2 @atom:n2 - @angle:n-n2-o @atom:n @atom:n2 @atom:o - @angle:no-n2-no @atom:no @atom:n2 @atom:no - @angle:no-n2-o @atom:no @atom:n2 @atom:o - @angle:no-n2-p2 @atom:no @atom:n2 @atom:p2 - @angle:n-n2-p2 @atom:n @atom:n2 @atom:p2 - @angle:n-n2-s @atom:n @atom:n2 @atom:s - @angle:oh-n2-oh @atom:oh @atom:n2 @atom:oh - @angle:oh-n2-p2 @atom:oh @atom:n2 @atom:p2 - @angle:oh-n2-s @atom:oh @atom:n2 @atom:s - @angle:o-n2-o @atom:o @atom:n2 @atom:o - @angle:o-n2-oh @atom:o @atom:n2 @atom:oh - @angle:o-n2-os @atom:o @atom:n2 @atom:os - @angle:o-n2-p2 @atom:o @atom:n2 @atom:p2 - @angle:o-n2-p3 @atom:o @atom:n2 @atom:p3 - @angle:o-n2-p4 @atom:o @atom:n2 @atom:p4 - @angle:o-n2-p5 @atom:o @atom:n2 @atom:p5 - @angle:o-n2-pe @atom:o @atom:n2 @atom:pe - @angle:o-n2-pf @atom:o @atom:n2 @atom:pf - @angle:o-n2-s4 @atom:o @atom:n2 @atom:s4 - @angle:o-n2-s6 @atom:o @atom:n2 @atom:s6 - @angle:o-n2-s @atom:o @atom:n2 @atom:s - @angle:o-n2-sh @atom:o @atom:n2 @atom:sh - @angle:os-n2-os @atom:os @atom:n2 @atom:os - @angle:os-n2-p2 @atom:os @atom:n2 @atom:p2 - @angle:o-n2-ss @atom:o @atom:n2 @atom:ss - @angle:os-n2-s @atom:os @atom:n2 @atom:s - @angle:p2-n2-p2 @atom:p2 @atom:n2 @atom:p2 - @angle:p2-n2-p3 @atom:p2 @atom:n2 @atom:p3 - @angle:p2-n2-p4 @atom:p2 @atom:n2 @atom:p4 - @angle:p2-n2-p5 @atom:p2 @atom:n2 @atom:p5 - @angle:p2-n2-s4 @atom:p2 @atom:n2 @atom:s4 - @angle:p2-n2-s6 @atom:p2 @atom:n2 @atom:s6 - @angle:p2-n2-s @atom:p2 @atom:n2 @atom:s - @angle:p2-n2-sh @atom:p2 @atom:n2 @atom:sh - @angle:p2-n2-ss @atom:p2 @atom:n2 @atom:ss - @angle:p3-n2-p3 @atom:p3 @atom:n2 @atom:p3 - @angle:p3-n2-s @atom:p3 @atom:n2 @atom:s - @angle:p4-n2-s @atom:p4 @atom:n2 @atom:s - @angle:p5-n2-p5 @atom:p5 @atom:n2 @atom:p5 - @angle:p5-n2-s @atom:p5 @atom:n2 @atom:s - @angle:pe-n2-s @atom:pe @atom:n2 @atom:s - @angle:pf-n2-s @atom:pf @atom:n2 @atom:s - @angle:s4-n2-s4 @atom:s4 @atom:n2 @atom:s4 - @angle:s4-n2-s6 @atom:s4 @atom:n2 @atom:s6 - @angle:s6-n2-s6 @atom:s6 @atom:n2 @atom:s6 - @angle:sh-n2-sh @atom:sh @atom:n2 @atom:sh - @angle:sh-n2-ss @atom:sh @atom:n2 @atom:ss - @angle:s-n2-s @atom:s @atom:n2 @atom:s - @angle:s-n2-s4 @atom:s @atom:n2 @atom:s4 - @angle:s-n2-s6 @atom:s @atom:n2 @atom:s6 - @angle:s-n2-sh @atom:s @atom:n2 @atom:sh - @angle:s-n2-ss @atom:s @atom:n2 @atom:ss - @angle:ss-n2-ss @atom:ss @atom:n2 @atom:ss - @angle:br-n3-br @atom:br @atom:n3 @atom:br - @angle:br-n3-c3 @atom:br @atom:n3 @atom:c3 - @angle:c1-n3-c1 @atom:c1 @atom:n3 @atom:c1 - @angle:c1-n3-f @atom:c1 @atom:n3 @atom:f - @angle:c1-n3-hn @atom:c1 @atom:n3 @atom:hn - @angle:c1-n3-o @atom:c1 @atom:n3 @atom:o - @angle:c2-n3-c2 @atom:c2 @atom:n3 @atom:c2 - @angle:c2-n3-hn @atom:c2 @atom:n3 @atom:hn - @angle:c3-n3-c3 @atom:c3 @atom:n3 @atom:c3 - @angle:c3-n3-cl @atom:c3 @atom:n3 @atom:cl - @angle:c3-n3-cx @atom:c3 @atom:n3 @atom:cx - @angle:c3-n3-cy @atom:c3 @atom:n3 @atom:cy - @angle:c3-n3-f @atom:c3 @atom:n3 @atom:f - @angle:c3-n3-hn @atom:c3 @atom:n3 @atom:hn - @angle:c3-n3-i @atom:c3 @atom:n3 @atom:i - @angle:c3-n3-n2 @atom:c3 @atom:n3 @atom:n2 - @angle:c3-n3-n3 @atom:c3 @atom:n3 @atom:n3 - @angle:c3-n3-n4 @atom:c3 @atom:n3 @atom:n4 - @angle:c3-n3-n @atom:c3 @atom:n3 @atom:n - @angle:c3-n3-nh @atom:c3 @atom:n3 @atom:nh - @angle:c3-n3-no @atom:c3 @atom:n3 @atom:no - @angle:c3-n3-o @atom:c3 @atom:n3 @atom:o - @angle:c3-n3-oh @atom:c3 @atom:n3 @atom:oh - @angle:c3-n3-os @atom:c3 @atom:n3 @atom:os - @angle:c3-n3-p3 @atom:c3 @atom:n3 @atom:p3 - @angle:c3-n3-p5 @atom:c3 @atom:n3 @atom:p5 - @angle:c3-n3-s4 @atom:c3 @atom:n3 @atom:s4 - @angle:c3-n3-s6 @atom:c3 @atom:n3 @atom:s6 - @angle:c3-n3-s @atom:c3 @atom:n3 @atom:s - @angle:c3-n3-sh @atom:c3 @atom:n3 @atom:sh - @angle:c3-n3-ss @atom:c3 @atom:n3 @atom:ss - @angle:c3-n3-sy @atom:c3 @atom:n3 @atom:sy - @angle:cl-n3-cl @atom:cl @atom:n3 @atom:cl - @angle:cl-n3-hn @atom:cl @atom:n3 @atom:hn - @angle:cl-n3-n3 @atom:cl @atom:n3 @atom:n3 - @angle:cx-n3-cx @atom:cx @atom:n3 @atom:cx - @angle:cx-n3-hn @atom:cx @atom:n3 @atom:hn - @angle:cx-n3-p5 @atom:cx @atom:n3 @atom:p5 - @angle:cx-n3-py @atom:cx @atom:n3 @atom:py - @angle:cy-n3-cy @atom:cy @atom:n3 @atom:cy - @angle:cy-n3-hn @atom:cy @atom:n3 @atom:hn - @angle:f-n3-f @atom:f @atom:n3 @atom:f - @angle:f-n3-hn @atom:f @atom:n3 @atom:hn - @angle:hn-n3-hn @atom:hn @atom:n3 @atom:hn - @angle:hn-n3-i @atom:hn @atom:n3 @atom:i - @angle:hn-n3-n1 @atom:hn @atom:n3 @atom:n1 - @angle:hn-n3-n2 @atom:hn @atom:n3 @atom:n2 - @angle:hn-n3-n3 @atom:hn @atom:n3 @atom:n3 - @angle:hn-n3-n4 @atom:hn @atom:n3 @atom:n4 - @angle:hn-n3-n @atom:hn @atom:n3 @atom:n - @angle:hn-n3-na @atom:hn @atom:n3 @atom:na - @angle:hn-n3-nh @atom:hn @atom:n3 @atom:nh - @angle:hn-n3-no @atom:hn @atom:n3 @atom:no - @angle:hn-n3-o @atom:hn @atom:n3 @atom:o - @angle:hn-n3-oh @atom:hn @atom:n3 @atom:oh - @angle:hn-n3-os @atom:hn @atom:n3 @atom:os - @angle:hn-n3-p2 @atom:hn @atom:n3 @atom:p2 - @angle:hn-n3-p3 @atom:hn @atom:n3 @atom:p3 - @angle:hn-n3-p4 @atom:hn @atom:n3 @atom:p4 - @angle:hn-n3-p5 @atom:hn @atom:n3 @atom:p5 - @angle:hn-n3-s4 @atom:hn @atom:n3 @atom:s4 - @angle:hn-n3-s @atom:hn @atom:n3 @atom:s - @angle:hn-n3-s6 @atom:hn @atom:n3 @atom:s6 - @angle:hn-n3-sh @atom:hn @atom:n3 @atom:sh - @angle:hn-n3-ss @atom:hn @atom:n3 @atom:ss - @angle:hn-n3-sy @atom:hn @atom:n3 @atom:sy - @angle:i-n3-i @atom:i @atom:n3 @atom:i - @angle:n1-n3-n1 @atom:n1 @atom:n3 @atom:n1 - @angle:n2-n3-n2 @atom:n2 @atom:n3 @atom:n2 - @angle:n2-n3-o @atom:n2 @atom:n3 @atom:o - @angle:n3-n3-n3 @atom:n3 @atom:n3 @atom:n3 - @angle:n4-n3-n4 @atom:n4 @atom:n3 @atom:n4 - @angle:n4-n3-nh @atom:n4 @atom:n3 @atom:nh - @angle:na-n3-na @atom:na @atom:n3 @atom:na - @angle:nh-n3-nh @atom:nh @atom:n3 @atom:nh - @angle:n-n3-n @atom:n @atom:n3 @atom:n - @angle:no-n3-no @atom:no @atom:n3 @atom:no - @angle:oh-n3-oh @atom:oh @atom:n3 @atom:oh - @angle:o-n3-o @atom:o @atom:n3 @atom:o - @angle:o-n3-p2 @atom:o @atom:n3 @atom:p2 - @angle:o-n3-p4 @atom:o @atom:n3 @atom:p4 - @angle:o-n3-s4 @atom:o @atom:n3 @atom:s4 - @angle:o-n3-s6 @atom:o @atom:n3 @atom:s6 - @angle:o-n3-s @atom:o @atom:n3 @atom:s - @angle:os-n3-os @atom:os @atom:n3 @atom:os - @angle:p2-n3-p2 @atom:p2 @atom:n3 @atom:p2 - @angle:p3-n3-p3 @atom:p3 @atom:n3 @atom:p3 - @angle:p4-n3-p4 @atom:p4 @atom:n3 @atom:p4 - @angle:p5-n3-p5 @atom:p5 @atom:n3 @atom:p5 - @angle:s4-n3-s4 @atom:s4 @atom:n3 @atom:s4 - @angle:s4-n3-s6 @atom:s4 @atom:n3 @atom:s6 - @angle:s6-n3-s6 @atom:s6 @atom:n3 @atom:s6 - @angle:sh-n3-sh @atom:sh @atom:n3 @atom:sh - @angle:sh-n3-ss @atom:sh @atom:n3 @atom:ss - @angle:s-n3-s @atom:s @atom:n3 @atom:s - @angle:ss-n3-ss @atom:ss @atom:n3 @atom:ss - @angle:br-n4-br @atom:br @atom:n4 @atom:br - @angle:br-n4-hn @atom:br @atom:n4 @atom:hn - @angle:c1-n4-c1 @atom:c1 @atom:n4 @atom:c1 - @angle:c1-n4-hn @atom:c1 @atom:n4 @atom:hn - @angle:c2-n4-c2 @atom:c2 @atom:n4 @atom:c2 - @angle:c2-n4-c3 @atom:c2 @atom:n4 @atom:c3 - @angle:c2-n4-hn @atom:c2 @atom:n4 @atom:hn - @angle:c3-n4-c3 @atom:c3 @atom:n4 @atom:c3 - @angle:c3-n4-ca @atom:c3 @atom:n4 @atom:ca - @angle:c3-n4-cc @atom:c3 @atom:n4 @atom:cc - @angle:c3-n4-cl @atom:c3 @atom:n4 @atom:cl - @angle:c3-n4-hn @atom:c3 @atom:n4 @atom:hn - @angle:c3-n4-n3 @atom:c3 @atom:n4 @atom:n3 - @angle:c3-n4-n4 @atom:c3 @atom:n4 @atom:n4 - @angle:c3-n4-n @atom:c3 @atom:n4 @atom:n - @angle:c3-n4-nh @atom:c3 @atom:n4 @atom:nh - @angle:c3-n4-no @atom:c3 @atom:n4 @atom:no - @angle:c3-n4-o @atom:c3 @atom:n4 @atom:o - @angle:c3-n4-oh @atom:c3 @atom:n4 @atom:oh - @angle:c3-n4-os @atom:c3 @atom:n4 @atom:os - @angle:c3-n4-p2 @atom:c3 @atom:n4 @atom:p2 - @angle:c3-n4-p3 @atom:c3 @atom:n4 @atom:p3 - @angle:c3-n4-p5 @atom:c3 @atom:n4 @atom:p5 - @angle:c3-n4-s4 @atom:c3 @atom:n4 @atom:s4 - @angle:c3-n4-s6 @atom:c3 @atom:n4 @atom:s6 - @angle:c3-n4-s @atom:c3 @atom:n4 @atom:s - @angle:c3-n4-sh @atom:c3 @atom:n4 @atom:sh - @angle:c3-n4-ss @atom:c3 @atom:n4 @atom:ss - @angle:ca-n4-ca @atom:ca @atom:n4 @atom:ca - @angle:ca-n4-hn @atom:ca @atom:n4 @atom:hn - @angle:c-n4-c @atom:c @atom:n4 @atom:c - @angle:c-n4-hn @atom:c @atom:n4 @atom:hn - @angle:cl-n4-cl @atom:cl @atom:n4 @atom:cl - @angle:cl-n4-hn @atom:cl @atom:n4 @atom:hn - @angle:f-n4-f @atom:f @atom:n4 @atom:f - @angle:f-n4-hn @atom:f @atom:n4 @atom:hn - @angle:hn-n4-hn @atom:hn @atom:n4 @atom:hn - @angle:hn-n4-i @atom:hn @atom:n4 @atom:i - @angle:hn-n4-n1 @atom:hn @atom:n4 @atom:n1 - @angle:hn-n4-n2 @atom:hn @atom:n4 @atom:n2 - @angle:hn-n4-n3 @atom:hn @atom:n4 @atom:n3 - @angle:hn-n4-n4 @atom:hn @atom:n4 @atom:n4 - @angle:hn-n4-n @atom:hn @atom:n4 @atom:n - @angle:hn-n4-na @atom:hn @atom:n4 @atom:na - @angle:hn-n4-nh @atom:hn @atom:n4 @atom:nh - @angle:hn-n4-no @atom:hn @atom:n4 @atom:no - @angle:hn-n4-o @atom:hn @atom:n4 @atom:o - @angle:hn-n4-oh @atom:hn @atom:n4 @atom:oh - @angle:hn-n4-os @atom:hn @atom:n4 @atom:os - @angle:hn-n4-p2 @atom:hn @atom:n4 @atom:p2 - @angle:hn-n4-p3 @atom:hn @atom:n4 @atom:p3 - @angle:hn-n4-p4 @atom:hn @atom:n4 @atom:p4 - @angle:hn-n4-p5 @atom:hn @atom:n4 @atom:p5 - @angle:hn-n4-py @atom:hn @atom:n4 @atom:py - @angle:hn-n4-s4 @atom:hn @atom:n4 @atom:s4 - @angle:hn-n4-s @atom:hn @atom:n4 @atom:s - @angle:hn-n4-s6 @atom:hn @atom:n4 @atom:s6 - @angle:hn-n4-sh @atom:hn @atom:n4 @atom:sh - @angle:hn-n4-ss @atom:hn @atom:n4 @atom:ss - @angle:i-n4-i @atom:i @atom:n4 @atom:i - @angle:n1-n4-n1 @atom:n1 @atom:n4 @atom:n1 - @angle:n2-n4-n2 @atom:n2 @atom:n4 @atom:n2 - @angle:n3-n4-n3 @atom:n3 @atom:n4 @atom:n3 - @angle:n4-n4-n4 @atom:n4 @atom:n4 @atom:n4 - @angle:na-n4-na @atom:na @atom:n4 @atom:na - @angle:nh-n4-nh @atom:nh @atom:n4 @atom:nh - @angle:n-n4-n @atom:n @atom:n4 @atom:n - @angle:oh-n4-oh @atom:oh @atom:n4 @atom:oh - @angle:o-n4-o @atom:o @atom:n4 @atom:o - @angle:os-n4-os @atom:os @atom:n4 @atom:os - @angle:p2-n4-p2 @atom:p2 @atom:n4 @atom:p2 - @angle:p3-n4-p3 @atom:p3 @atom:n4 @atom:p3 - @angle:p5-n4-p5 @atom:p5 @atom:n4 @atom:p5 - @angle:py-n4-py @atom:py @atom:n4 @atom:py - @angle:s4-n4-s4 @atom:s4 @atom:n4 @atom:s4 - @angle:s6-n4-s6 @atom:s6 @atom:n4 @atom:s6 - @angle:sh-n4-sh @atom:sh @atom:n4 @atom:sh - @angle:s-n4-s @atom:s @atom:n4 @atom:s - @angle:ss-n4-ss @atom:ss @atom:n4 @atom:ss - @angle:br-na-br @atom:br @atom:na @atom:br - @angle:br-na-c2 @atom:br @atom:na @atom:c2 - @angle:br-na-ca @atom:br @atom:na @atom:ca - @angle:br-na-cc @atom:br @atom:na @atom:cc - @angle:br-na-cd @atom:br @atom:na @atom:cd - @angle:br-na-nc @atom:br @atom:na @atom:nc - @angle:br-na-nd @atom:br @atom:na @atom:nd - @angle:br-na-os @atom:br @atom:na @atom:os - @angle:br-na-p2 @atom:br @atom:na @atom:p2 - @angle:br-na-pc @atom:br @atom:na @atom:pc - @angle:br-na-pd @atom:br @atom:na @atom:pd - @angle:br-na-ss @atom:br @atom:na @atom:ss - @angle:c1-na-c1 @atom:c1 @atom:na @atom:c1 - @angle:c1-na-c2 @atom:c1 @atom:na @atom:c2 - @angle:c1-na-ca @atom:c1 @atom:na @atom:ca - @angle:c1-na-cc @atom:c1 @atom:na @atom:cc - @angle:c1-na-cd @atom:c1 @atom:na @atom:cd - @angle:c1-na-nc @atom:c1 @atom:na @atom:nc - @angle:c1-na-nd @atom:c1 @atom:na @atom:nd - @angle:c1-na-os @atom:c1 @atom:na @atom:os - @angle:c1-na-p2 @atom:c1 @atom:na @atom:p2 - @angle:c1-na-pc @atom:c1 @atom:na @atom:pc - @angle:c1-na-pd @atom:c1 @atom:na @atom:pd - @angle:c1-na-ss @atom:c1 @atom:na @atom:ss - @angle:c2-na-c2 @atom:c2 @atom:na @atom:c2 - @angle:c2-na-c3 @atom:c2 @atom:na @atom:c3 - @angle:c2-na-ca @atom:c2 @atom:na @atom:ca - @angle:c2-na-cc @atom:c2 @atom:na @atom:cc - @angle:c2-na-cd @atom:c2 @atom:na @atom:cd - @angle:c2-na-cl @atom:c2 @atom:na @atom:cl - @angle:c2-na-f @atom:c2 @atom:na @atom:f - @angle:c2-na-hn @atom:c2 @atom:na @atom:hn - @angle:c2-na-i @atom:c2 @atom:na @atom:i - @angle:c2-na-n1 @atom:c2 @atom:na @atom:n1 - @angle:c2-na-n2 @atom:c2 @atom:na @atom:n2 - @angle:c2-na-n3 @atom:c2 @atom:na @atom:n3 - @angle:c2-na-n4 @atom:c2 @atom:na @atom:n4 - @angle:c2-na-n @atom:c2 @atom:na @atom:n - @angle:c2-na-na @atom:c2 @atom:na @atom:na - @angle:c2-na-nc @atom:c2 @atom:na @atom:nc - @angle:c2-na-nd @atom:c2 @atom:na @atom:nd - @angle:c2-na-nh @atom:c2 @atom:na @atom:nh - @angle:c2-na-no @atom:c2 @atom:na @atom:no - @angle:c2-na-o @atom:c2 @atom:na @atom:o - @angle:c2-na-oh @atom:c2 @atom:na @atom:oh - @angle:c2-na-os @atom:c2 @atom:na @atom:os - @angle:c2-na-p2 @atom:c2 @atom:na @atom:p2 - @angle:c2-na-p3 @atom:c2 @atom:na @atom:p3 - @angle:c2-na-p4 @atom:c2 @atom:na @atom:p4 - @angle:c2-na-p5 @atom:c2 @atom:na @atom:p5 - @angle:c2-na-pc @atom:c2 @atom:na @atom:pc - @angle:c2-na-pd @atom:c2 @atom:na @atom:pd - @angle:c2-na-s4 @atom:c2 @atom:na @atom:s4 - @angle:c2-na-s6 @atom:c2 @atom:na @atom:s6 - @angle:c2-na-s @atom:c2 @atom:na @atom:s - @angle:c2-na-sh @atom:c2 @atom:na @atom:sh - @angle:c2-na-ss @atom:c2 @atom:na @atom:ss - @angle:c3-na-c3 @atom:c3 @atom:na @atom:c3 - @angle:c3-na-ca @atom:c3 @atom:na @atom:ca - @angle:c3-na-cc @atom:c3 @atom:na @atom:cc - @angle:c3-na-cd @atom:c3 @atom:na @atom:cd - @angle:c3-na-cp @atom:c3 @atom:na @atom:cp - @angle:c3-na-n2 @atom:c3 @atom:na @atom:n2 - @angle:c3-na-n @atom:c3 @atom:na @atom:n - @angle:c3-na-nc @atom:c3 @atom:na @atom:nc - @angle:c3-na-nd @atom:c3 @atom:na @atom:nd - @angle:c3-na-os @atom:c3 @atom:na @atom:os - @angle:c3-na-p2 @atom:c3 @atom:na @atom:p2 - @angle:c3-na-pc @atom:c3 @atom:na @atom:pc - @angle:c3-na-pd @atom:c3 @atom:na @atom:pd - @angle:c3-na-sh @atom:c3 @atom:na @atom:sh - @angle:c3-na-ss @atom:c3 @atom:na @atom:ss - @angle:ca-na-ca @atom:ca @atom:na @atom:ca - @angle:ca-na-cc @atom:ca @atom:na @atom:cc - @angle:ca-na-cd @atom:ca @atom:na @atom:cd - @angle:ca-na-cl @atom:ca @atom:na @atom:cl - @angle:ca-na-cp @atom:ca @atom:na @atom:cp - @angle:ca-na-cx @atom:ca @atom:na @atom:cx - @angle:ca-na-f @atom:ca @atom:na @atom:f - @angle:ca-na-hn @atom:ca @atom:na @atom:hn - @angle:ca-na-i @atom:ca @atom:na @atom:i - @angle:ca-na-n2 @atom:ca @atom:na @atom:n2 - @angle:ca-na-n4 @atom:ca @atom:na @atom:n4 - @angle:ca-na-n @atom:ca @atom:na @atom:n - @angle:ca-na-na @atom:ca @atom:na @atom:na - @angle:ca-na-nb @atom:ca @atom:na @atom:nb - @angle:ca-na-nc @atom:ca @atom:na @atom:nc - @angle:ca-na-nd @atom:ca @atom:na @atom:nd - @angle:ca-na-nh @atom:ca @atom:na @atom:nh - @angle:ca-na-o @atom:ca @atom:na @atom:o - @angle:ca-na-oh @atom:ca @atom:na @atom:oh - @angle:ca-na-os @atom:ca @atom:na @atom:os - @angle:ca-na-p2 @atom:ca @atom:na @atom:p2 - @angle:ca-na-p3 @atom:ca @atom:na @atom:p3 - @angle:ca-na-p4 @atom:ca @atom:na @atom:p4 - @angle:ca-na-p5 @atom:ca @atom:na @atom:p5 - @angle:ca-na-pc @atom:ca @atom:na @atom:pc - @angle:ca-na-pd @atom:ca @atom:na @atom:pd - @angle:ca-na-py @atom:ca @atom:na @atom:py - @angle:ca-na-s4 @atom:ca @atom:na @atom:s4 - @angle:ca-na-s6 @atom:ca @atom:na @atom:s6 - @angle:ca-na-s @atom:ca @atom:na @atom:s - @angle:ca-na-sh @atom:ca @atom:na @atom:sh - @angle:ca-na-ss @atom:ca @atom:na @atom:ss - @angle:cc-na-cc @atom:cc @atom:na @atom:cc - @angle:cc-na-cd @atom:cc @atom:na @atom:cd - @angle:cc-na-ce @atom:cc @atom:na @atom:ce - @angle:cc-na-cl @atom:cc @atom:na @atom:cl - @angle:cc-na-f @atom:cc @atom:na @atom:f - @angle:cc-na-hn @atom:cc @atom:na @atom:hn - @angle:cc-na-i @atom:cc @atom:na @atom:i - @angle:cc-na-n2 @atom:cc @atom:na @atom:n2 - @angle:cc-na-n4 @atom:cc @atom:na @atom:n4 - @angle:cc-na-n @atom:cc @atom:na @atom:n - @angle:cc-na-na @atom:cc @atom:na @atom:na - @angle:cc-na-nc @atom:cc @atom:na @atom:nc - @angle:cc-na-nd @atom:cc @atom:na @atom:nd - @angle:cc-na-nh @atom:cc @atom:na @atom:nh - @angle:cc-na-no @atom:cc @atom:na @atom:no - @angle:cc-na-o @atom:cc @atom:na @atom:o - @angle:cc-na-oh @atom:cc @atom:na @atom:oh - @angle:cc-na-os @atom:cc @atom:na @atom:os - @angle:cc-na-p2 @atom:cc @atom:na @atom:p2 - @angle:cc-na-p3 @atom:cc @atom:na @atom:p3 - @angle:cc-na-p4 @atom:cc @atom:na @atom:p4 - @angle:cc-na-p5 @atom:cc @atom:na @atom:p5 - @angle:cc-na-s4 @atom:cc @atom:na @atom:s4 - @angle:cc-na-s6 @atom:cc @atom:na @atom:s6 - @angle:cc-na-s @atom:cc @atom:na @atom:s - @angle:cc-na-sh @atom:cc @atom:na @atom:sh - @angle:cc-na-ss @atom:cc @atom:na @atom:ss - @angle:cd-na-cd @atom:cd @atom:na @atom:cd - @angle:cd-na-cl @atom:cd @atom:na @atom:cl - @angle:cd-na-f @atom:cd @atom:na @atom:f - @angle:cd-na-hn @atom:cd @atom:na @atom:hn - @angle:cd-na-i @atom:cd @atom:na @atom:i - @angle:cd-na-n2 @atom:cd @atom:na @atom:n2 - @angle:cd-na-n4 @atom:cd @atom:na @atom:n4 - @angle:cd-na-n @atom:cd @atom:na @atom:n - @angle:cd-na-na @atom:cd @atom:na @atom:na - @angle:cd-na-nc @atom:cd @atom:na @atom:nc - @angle:cd-na-nd @atom:cd @atom:na @atom:nd - @angle:cd-na-nh @atom:cd @atom:na @atom:nh - @angle:cd-na-no @atom:cd @atom:na @atom:no - @angle:cd-na-o @atom:cd @atom:na @atom:o - @angle:cd-na-oh @atom:cd @atom:na @atom:oh - @angle:cd-na-os @atom:cd @atom:na @atom:os - @angle:cd-na-p2 @atom:cd @atom:na @atom:p2 - @angle:cd-na-p3 @atom:cd @atom:na @atom:p3 - @angle:cd-na-p4 @atom:cd @atom:na @atom:p4 - @angle:cd-na-p5 @atom:cd @atom:na @atom:p5 - @angle:cd-na-s4 @atom:cd @atom:na @atom:s4 - @angle:cd-na-s6 @atom:cd @atom:na @atom:s6 - @angle:cd-na-s @atom:cd @atom:na @atom:s - @angle:cd-na-sh @atom:cd @atom:na @atom:sh - @angle:cd-na-ss @atom:cd @atom:na @atom:ss - @angle:cl-na-cl @atom:cl @atom:na @atom:cl - @angle:cl-na-nc @atom:cl @atom:na @atom:nc - @angle:cl-na-nd @atom:cl @atom:na @atom:nd - @angle:cl-na-os @atom:cl @atom:na @atom:os - @angle:cl-na-p2 @atom:cl @atom:na @atom:p2 - @angle:cl-na-pc @atom:cl @atom:na @atom:pc - @angle:cl-na-pd @atom:cl @atom:na @atom:pd - @angle:cl-na-ss @atom:cl @atom:na @atom:ss - @angle:f-na-f @atom:f @atom:na @atom:f - @angle:f-na-nc @atom:f @atom:na @atom:nc - @angle:f-na-nd @atom:f @atom:na @atom:nd - @angle:f-na-os @atom:f @atom:na @atom:os - @angle:f-na-p2 @atom:f @atom:na @atom:p2 - @angle:f-na-pc @atom:f @atom:na @atom:pc - @angle:f-na-pd @atom:f @atom:na @atom:pd - @angle:f-na-ss @atom:f @atom:na @atom:ss - @angle:hn-na-hn @atom:hn @atom:na @atom:hn - @angle:hn-na-n @atom:hn @atom:na @atom:n - @angle:hn-na-nc @atom:hn @atom:na @atom:nc - @angle:hn-na-nd @atom:hn @atom:na @atom:nd - @angle:hn-na-os @atom:hn @atom:na @atom:os - @angle:hn-na-p2 @atom:hn @atom:na @atom:p2 - @angle:hn-na-pc @atom:hn @atom:na @atom:pc - @angle:hn-na-pd @atom:hn @atom:na @atom:pd - @angle:hn-na-ss @atom:hn @atom:na @atom:ss - @angle:i-na-i @atom:i @atom:na @atom:i - @angle:i-na-nc @atom:i @atom:na @atom:nc - @angle:i-na-nd @atom:i @atom:na @atom:nd - @angle:i-na-os @atom:i @atom:na @atom:os - @angle:i-na-p2 @atom:i @atom:na @atom:p2 - @angle:i-na-pc @atom:i @atom:na @atom:pc - @angle:i-na-pd @atom:i @atom:na @atom:pd - @angle:i-na-ss @atom:i @atom:na @atom:ss - @angle:n2-na-n2 @atom:n2 @atom:na @atom:n2 - @angle:n2-na-nc @atom:n2 @atom:na @atom:nc - @angle:n2-na-nd @atom:n2 @atom:na @atom:nd - @angle:n2-na-os @atom:n2 @atom:na @atom:os - @angle:n2-na-p2 @atom:n2 @atom:na @atom:p2 - @angle:n2-na-pc @atom:n2 @atom:na @atom:pc - @angle:n2-na-pd @atom:n2 @atom:na @atom:pd - @angle:n2-na-ss @atom:n2 @atom:na @atom:ss - @angle:n3-na-n3 @atom:n3 @atom:na @atom:n3 - @angle:n4-na-n4 @atom:n4 @atom:na @atom:n4 - @angle:n4-na-nc @atom:n4 @atom:na @atom:nc - @angle:n4-na-nd @atom:n4 @atom:na @atom:nd - @angle:n4-na-os @atom:n4 @atom:na @atom:os - @angle:n4-na-p2 @atom:n4 @atom:na @atom:p2 - @angle:n4-na-pc @atom:n4 @atom:na @atom:pc - @angle:n4-na-pd @atom:n4 @atom:na @atom:pd - @angle:na-na-na @atom:na @atom:na @atom:na - @angle:na-na-nc @atom:na @atom:na @atom:nc - @angle:na-na-nd @atom:na @atom:na @atom:nd - @angle:na-na-os @atom:na @atom:na @atom:os - @angle:na-na-p2 @atom:na @atom:na @atom:p2 - @angle:na-na-pc @atom:na @atom:na @atom:pc - @angle:na-na-pd @atom:na @atom:na @atom:pd - @angle:na-na-ss @atom:na @atom:na @atom:ss - @angle:nc-na-nc @atom:nc @atom:na @atom:nc - @angle:nc-na-nd @atom:nc @atom:na @atom:nd - @angle:nc-na-nh @atom:nc @atom:na @atom:nh - @angle:nc-na-no @atom:nc @atom:na @atom:no - @angle:nc-na-o @atom:nc @atom:na @atom:o - @angle:nc-na-oh @atom:nc @atom:na @atom:oh - @angle:nc-na-os @atom:nc @atom:na @atom:os - @angle:nc-na-p2 @atom:nc @atom:na @atom:p2 - @angle:nc-na-p3 @atom:nc @atom:na @atom:p3 - @angle:nc-na-p4 @atom:nc @atom:na @atom:p4 - @angle:nc-na-p5 @atom:nc @atom:na @atom:p5 - @angle:nc-na-pc @atom:nc @atom:na @atom:pc - @angle:nc-na-s4 @atom:nc @atom:na @atom:s4 - @angle:nc-na-s6 @atom:nc @atom:na @atom:s6 - @angle:nc-na-s @atom:nc @atom:na @atom:s - @angle:nc-na-sh @atom:nc @atom:na @atom:sh - @angle:nc-na-ss @atom:nc @atom:na @atom:ss - @angle:nd-na-nd @atom:nd @atom:na @atom:nd - @angle:nd-na-nh @atom:nd @atom:na @atom:nh - @angle:nd-na-no @atom:nd @atom:na @atom:no - @angle:nd-na-o @atom:nd @atom:na @atom:o - @angle:nd-na-oh @atom:nd @atom:na @atom:oh - @angle:nd-na-os @atom:nd @atom:na @atom:os - @angle:nd-na-p2 @atom:nd @atom:na @atom:p2 - @angle:nd-na-p3 @atom:nd @atom:na @atom:p3 - @angle:nd-na-p4 @atom:nd @atom:na @atom:p4 - @angle:nd-na-p5 @atom:nd @atom:na @atom:p5 - @angle:nd-na-pd @atom:nd @atom:na @atom:pd - @angle:nd-na-s4 @atom:nd @atom:na @atom:s4 - @angle:nd-na-s6 @atom:nd @atom:na @atom:s6 - @angle:nd-na-s @atom:nd @atom:na @atom:s - @angle:nd-na-sh @atom:nd @atom:na @atom:sh - @angle:nd-na-ss @atom:nd @atom:na @atom:ss - @angle:nh-na-nh @atom:nh @atom:na @atom:nh - @angle:nh-na-os @atom:nh @atom:na @atom:os - @angle:nh-na-p2 @atom:nh @atom:na @atom:p2 - @angle:nh-na-pc @atom:nh @atom:na @atom:pc - @angle:nh-na-pd @atom:nh @atom:na @atom:pd - @angle:nh-na-ss @atom:nh @atom:na @atom:ss - @angle:n-na-n @atom:n @atom:na @atom:n - @angle:n-na-nc @atom:n @atom:na @atom:nc - @angle:n-na-nd @atom:n @atom:na @atom:nd - @angle:no-na-no @atom:no @atom:na @atom:no - @angle:no-na-os @atom:no @atom:na @atom:os - @angle:no-na-pc @atom:no @atom:na @atom:pc - @angle:no-na-pd @atom:no @atom:na @atom:pd - @angle:n-na-os @atom:n @atom:na @atom:os - @angle:no-na-ss @atom:no @atom:na @atom:ss - @angle:n-na-p2 @atom:n @atom:na @atom:p2 - @angle:n-na-pc @atom:n @atom:na @atom:pc - @angle:n-na-pd @atom:n @atom:na @atom:pd - @angle:n-na-ss @atom:n @atom:na @atom:ss - @angle:oh-na-oh @atom:oh @atom:na @atom:oh - @angle:oh-na-p2 @atom:oh @atom:na @atom:p2 - @angle:oh-na-pc @atom:oh @atom:na @atom:pc - @angle:oh-na-pd @atom:oh @atom:na @atom:pd - @angle:oh-na-ss @atom:oh @atom:na @atom:ss - @angle:o-na-o @atom:o @atom:na @atom:o - @angle:o-na-os @atom:o @atom:na @atom:os - @angle:o-na-p2 @atom:o @atom:na @atom:p2 - @angle:o-na-pc @atom:o @atom:na @atom:pc - @angle:o-na-pd @atom:o @atom:na @atom:pd - @angle:os-na-os @atom:os @atom:na @atom:os - @angle:os-na-p2 @atom:os @atom:na @atom:p2 - @angle:os-na-p3 @atom:os @atom:na @atom:p3 - @angle:os-na-p5 @atom:os @atom:na @atom:p5 - @angle:os-na-pc @atom:os @atom:na @atom:pc - @angle:os-na-pd @atom:os @atom:na @atom:pd - @angle:os-na-s4 @atom:os @atom:na @atom:s4 - @angle:os-na-s6 @atom:os @atom:na @atom:s6 - @angle:os-na-ss @atom:os @atom:na @atom:ss - @angle:p2-na-p2 @atom:p2 @atom:na @atom:p2 - @angle:p2-na-p3 @atom:p2 @atom:na @atom:p3 - @angle:p2-na-p5 @atom:p2 @atom:na @atom:p5 - @angle:p2-na-pc @atom:p2 @atom:na @atom:pc - @angle:p2-na-pd @atom:p2 @atom:na @atom:pd - @angle:p2-na-s4 @atom:p2 @atom:na @atom:s4 - @angle:p2-na-s6 @atom:p2 @atom:na @atom:s6 - @angle:p2-na-s @atom:p2 @atom:na @atom:s - @angle:p2-na-sh @atom:p2 @atom:na @atom:sh - @angle:p2-na-ss @atom:p2 @atom:na @atom:ss - @angle:p3-na-p3 @atom:p3 @atom:na @atom:p3 - @angle:p3-na-pc @atom:p3 @atom:na @atom:pc - @angle:p3-na-pd @atom:p3 @atom:na @atom:pd - @angle:p5-na-p5 @atom:p5 @atom:na @atom:p5 - @angle:p5-na-pc @atom:p5 @atom:na @atom:pc - @angle:p5-na-pd @atom:p5 @atom:na @atom:pd - @angle:p5-na-ss @atom:p5 @atom:na @atom:ss - @angle:pc-na-pc @atom:pc @atom:na @atom:pc - @angle:pc-na-s4 @atom:pc @atom:na @atom:s4 - @angle:pc-na-s6 @atom:pc @atom:na @atom:s6 - @angle:pc-na-s @atom:pc @atom:na @atom:s - @angle:pc-na-sh @atom:pc @atom:na @atom:sh - @angle:pc-na-ss @atom:pc @atom:na @atom:ss - @angle:pd-na-pd @atom:pd @atom:na @atom:pd - @angle:pd-na-s4 @atom:pd @atom:na @atom:s4 - @angle:pd-na-s6 @atom:pd @atom:na @atom:s6 - @angle:pd-na-s @atom:pd @atom:na @atom:s - @angle:pd-na-sh @atom:pd @atom:na @atom:sh - @angle:pd-na-ss @atom:pd @atom:na @atom:ss - @angle:py-na-py @atom:py @atom:na @atom:py - @angle:s4-na-s4 @atom:s4 @atom:na @atom:s4 - @angle:s4-na-s6 @atom:s4 @atom:na @atom:s6 - @angle:s4-na-ss @atom:s4 @atom:na @atom:ss - @angle:s6-na-s6 @atom:s6 @atom:na @atom:s6 - @angle:s6-na-ss @atom:s6 @atom:na @atom:ss - @angle:sh-na-sh @atom:sh @atom:na @atom:sh - @angle:sh-na-ss @atom:sh @atom:na @atom:ss - @angle:s-na-s @atom:s @atom:na @atom:s - @angle:s-na-ss @atom:s @atom:na @atom:ss - @angle:ss-na-ss @atom:ss @atom:na @atom:ss - @angle:sy-na-sy @atom:sy @atom:na @atom:sy - @angle:ca-nb-ca @atom:ca @atom:nb @atom:ca - @angle:ca-nb-cp @atom:ca @atom:nb @atom:cp - @angle:ca-nb-cq @atom:ca @atom:nb @atom:cq - @angle:ca-nb-nb @atom:ca @atom:nb @atom:nb - @angle:cp-nb-nb @atom:cp @atom:nb @atom:nb - @angle:nb-nb-nb @atom:nb @atom:nb @atom:nb - @angle:br-n-br @atom:br @atom:n @atom:br - @angle:br-n-c @atom:br @atom:n @atom:c - @angle:br-n-ca @atom:br @atom:n @atom:ca - @angle:br-n-cc @atom:br @atom:n @atom:cc - @angle:br-n-cd @atom:br @atom:n @atom:cd - @angle:c1-n-c1 @atom:c1 @atom:n @atom:c1 - @angle:c1-n-ca @atom:c1 @atom:n @atom:ca - @angle:c1-n-cc @atom:c1 @atom:n @atom:cc - @angle:c1-n-cd @atom:c1 @atom:n @atom:cd - @angle:c2-n-c2 @atom:c2 @atom:n @atom:c2 - @angle:c2-n-c3 @atom:c2 @atom:n @atom:c3 - @angle:c2-n-ca @atom:c2 @atom:n @atom:ca - @angle:c2-n-cc @atom:c2 @atom:n @atom:cc - @angle:c2-n-cd @atom:c2 @atom:n @atom:cd - @angle:c2-n-hn @atom:c2 @atom:n @atom:hn - @angle:c3-n-c3 @atom:c3 @atom:n @atom:c3 - @angle:c3-n-ca @atom:c3 @atom:n @atom:ca - @angle:c3-n-cc @atom:c3 @atom:n @atom:cc - @angle:c3-n-cd @atom:c3 @atom:n @atom:cd - @angle:c3-n-cy @atom:c3 @atom:n @atom:cy - @angle:c3-n-hn @atom:c3 @atom:n @atom:hn - @angle:c3-n-n2 @atom:c3 @atom:n @atom:n2 - @angle:c3-n-n @atom:c3 @atom:n @atom:n - @angle:c3-n-nc @atom:c3 @atom:n @atom:nc - @angle:c3-n-nd @atom:c3 @atom:n @atom:nd - @angle:c3-n-oh @atom:c3 @atom:n @atom:oh - @angle:c3-n-os @atom:c3 @atom:n @atom:os - @angle:c3-n-sy @atom:c3 @atom:n @atom:sy - @angle:ca-n-ca @atom:ca @atom:n @atom:ca - @angle:ca-n-cc @atom:ca @atom:n @atom:cc - @angle:ca-n-cd @atom:ca @atom:n @atom:cd - @angle:ca-n-cl @atom:ca @atom:n @atom:cl - @angle:ca-n-f @atom:ca @atom:n @atom:f - @angle:ca-n-hn @atom:ca @atom:n @atom:hn - @angle:ca-n-i @atom:ca @atom:n @atom:i - @angle:ca-n-n2 @atom:ca @atom:n @atom:n2 - @angle:ca-n-n4 @atom:ca @atom:n @atom:n4 - @angle:ca-n-n @atom:ca @atom:n @atom:n - @angle:ca-n-na @atom:ca @atom:n @atom:na - @angle:ca-n-nc @atom:ca @atom:n @atom:nc - @angle:ca-n-nd @atom:ca @atom:n @atom:nd - @angle:ca-n-nh @atom:ca @atom:n @atom:nh - @angle:ca-n-p2 @atom:ca @atom:n @atom:p2 - @angle:ca-n-p3 @atom:ca @atom:n @atom:p3 - @angle:ca-n-s4 @atom:ca @atom:n @atom:s4 - @angle:ca-n-s6 @atom:ca @atom:n @atom:s6 - @angle:ca-n-ss @atom:ca @atom:n @atom:ss - @angle:c-n-c1 @atom:c @atom:n @atom:c1 - @angle:c-n-c2 @atom:c @atom:n @atom:c2 - @angle:c-n-c3 @atom:c @atom:n @atom:c3 - @angle:c3-nc-cd @atom:c3 @atom:nc @atom:cd - @angle:c-n-c @atom:c @atom:n @atom:c - @angle:c-n-ca @atom:c @atom:n @atom:ca - @angle:ca-nc-ca @atom:ca @atom:nc @atom:ca - @angle:ca-nc-cd @atom:ca @atom:nc @atom:cd - @angle:ca-nc-n @atom:ca @atom:nc @atom:n - @angle:ca-nc-na @atom:ca @atom:nc @atom:na - @angle:ca-nc-os @atom:ca @atom:nc @atom:os - @angle:ca-nc-ss @atom:ca @atom:nc @atom:ss - @angle:c-n-cc @atom:c @atom:n @atom:cc - @angle:c-nc-ca @atom:c @atom:nc @atom:ca - @angle:cc-n-cc @atom:cc @atom:n @atom:cc - @angle:cc-nc-cc @atom:cc @atom:nc @atom:cc - @angle:cc-nc-cd @atom:cc @atom:nc @atom:cd - @angle:c-nc-cd @atom:c @atom:nc @atom:cd - @angle:cc-n-cl @atom:cc @atom:n @atom:cl - @angle:cc-nc-na @atom:cc @atom:nc @atom:na - @angle:cc-nc-nd @atom:cc @atom:nc @atom:nd - @angle:c-n-cd @atom:c @atom:n @atom:cd - @angle:cd-nc-cd @atom:cd @atom:nc @atom:cd - @angle:cd-nc-n @atom:cd @atom:nc @atom:n - @angle:cd-nc-na @atom:cd @atom:nc @atom:na - @angle:cd-nc-nc @atom:cd @atom:nc @atom:nc - @angle:cd-nc-os @atom:cd @atom:nc @atom:os - @angle:cd-nc-ss @atom:cd @atom:nc @atom:ss - @angle:c-n-ce @atom:c @atom:n @atom:ce - @angle:cc-n-f @atom:cc @atom:n @atom:f - @angle:cc-n-hn @atom:cc @atom:n @atom:hn - @angle:cc-n-i @atom:cc @atom:n @atom:i - @angle:c-n-cl @atom:c @atom:n @atom:cl - @angle:cc-n-n2 @atom:cc @atom:n @atom:n2 - @angle:cc-n-n @atom:cc @atom:n @atom:n - @angle:cc-n-na @atom:cc @atom:n @atom:na - @angle:cc-n-nc @atom:cc @atom:n @atom:nc - @angle:cc-n-nh @atom:cc @atom:n @atom:nh - @angle:cc-n-no @atom:cc @atom:n @atom:no - @angle:cc-n-o @atom:cc @atom:n @atom:o - @angle:cc-n-oh @atom:cc @atom:n @atom:oh - @angle:cc-n-os @atom:cc @atom:n @atom:os - @angle:cc-n-p2 @atom:cc @atom:n @atom:p2 - @angle:cc-n-p3 @atom:cc @atom:n @atom:p3 - @angle:cc-n-p5 @atom:cc @atom:n @atom:p5 - @angle:cc-n-s4 @atom:cc @atom:n @atom:s4 - @angle:cc-n-s6 @atom:cc @atom:n @atom:s6 - @angle:cc-n-s @atom:cc @atom:n @atom:s - @angle:cc-n-sh @atom:cc @atom:n @atom:sh - @angle:cc-n-ss @atom:cc @atom:n @atom:ss - @angle:c-n-cx @atom:c @atom:n @atom:cx - @angle:c-n-cy @atom:c @atom:n @atom:cy - @angle:cd-n-cd @atom:cd @atom:n @atom:cd - @angle:cd-n-cl @atom:cd @atom:n @atom:cl - @angle:cd-n-f @atom:cd @atom:n @atom:f - @angle:cd-n-hn @atom:cd @atom:n @atom:hn - @angle:cd-n-i @atom:cd @atom:n @atom:i - @angle:cd-n-n2 @atom:cd @atom:n @atom:n2 - @angle:cd-n-n @atom:cd @atom:n @atom:n - @angle:cd-n-na @atom:cd @atom:n @atom:na - @angle:cd-n-nd @atom:cd @atom:n @atom:nd - @angle:cd-n-nh @atom:cd @atom:n @atom:nh - @angle:cd-n-no @atom:cd @atom:n @atom:no - @angle:cd-n-o @atom:cd @atom:n @atom:o - @angle:cd-n-oh @atom:cd @atom:n @atom:oh - @angle:cd-n-os @atom:cd @atom:n @atom:os - @angle:cd-n-p2 @atom:cd @atom:n @atom:p2 - @angle:cd-n-p3 @atom:cd @atom:n @atom:p3 - @angle:cd-n-p5 @atom:cd @atom:n @atom:p5 - @angle:cd-n-s4 @atom:cd @atom:n @atom:s4 - @angle:cd-n-s6 @atom:cd @atom:n @atom:s6 - @angle:cd-n-s @atom:cd @atom:n @atom:s - @angle:cd-n-sh @atom:cd @atom:n @atom:sh - @angle:cd-n-ss @atom:cd @atom:n @atom:ss - @angle:ce-n-cy @atom:ce @atom:n @atom:cy - @angle:c-n-f @atom:c @atom:n @atom:f - @angle:cf-n-cy @atom:cf @atom:n @atom:cy - @angle:c-n-hn @atom:c @atom:n @atom:hn - @angle:c-n-i @atom:c @atom:n @atom:i - @angle:cl-n-cl @atom:cl @atom:n @atom:cl - @angle:c-n-n2 @atom:c @atom:n @atom:n2 - @angle:c-n-n3 @atom:c @atom:n @atom:n3 - @angle:c-n-n4 @atom:c @atom:n @atom:n4 - @angle:c-n-n @atom:c @atom:n @atom:n - @angle:c-n-na @atom:c @atom:n @atom:na - @angle:na-nc-nd @atom:na @atom:nc @atom:nd - @angle:c-n-nc @atom:c @atom:n @atom:nc - @angle:nc-nc-nd @atom:nc @atom:nc @atom:nd - @angle:c-n-nd @atom:c @atom:n @atom:nd - @angle:nd-nc-os @atom:nd @atom:nc @atom:os - @angle:c-n-nh @atom:c @atom:n @atom:nh - @angle:c-n-no @atom:c @atom:n @atom:no - @angle:c-n-o @atom:c @atom:n @atom:o - @angle:c-n-oh @atom:c @atom:n @atom:oh - @angle:c-n-os @atom:c @atom:n @atom:os - @angle:c-n-p2 @atom:c @atom:n @atom:p2 - @angle:c-n-p3 @atom:c @atom:n @atom:p3 - @angle:c-n-p4 @atom:c @atom:n @atom:p4 - @angle:c-n-p5 @atom:c @atom:n @atom:p5 - @angle:c-n-pc @atom:c @atom:n @atom:pc - @angle:c-n-pd @atom:c @atom:n @atom:pd - @angle:c-n-s4 @atom:c @atom:n @atom:s4 - @angle:c-n-s6 @atom:c @atom:n @atom:s6 - @angle:c-n-s @atom:c @atom:n @atom:s - @angle:c-n-sh @atom:c @atom:n @atom:sh - @angle:c-n-ss @atom:c @atom:n @atom:ss - @angle:c-n-sy @atom:c @atom:n @atom:sy - @angle:cx-n-hn @atom:cx @atom:n @atom:hn - @angle:cx-n-os @atom:cx @atom:n @atom:os - @angle:cy-n-hn @atom:cy @atom:n @atom:hn - @angle:c3-nd-cc @atom:c3 @atom:nd @atom:cc - @angle:ca-nd-ca @atom:ca @atom:nd @atom:ca - @angle:ca-nd-cc @atom:ca @atom:nd @atom:cc - @angle:ca-nd-n @atom:ca @atom:nd @atom:n - @angle:ca-nd-na @atom:ca @atom:nd @atom:na - @angle:ca-nd-nc @atom:ca @atom:nd @atom:nc - @angle:ca-nd-os @atom:ca @atom:nd @atom:os - @angle:ca-nd-ss @atom:ca @atom:nd @atom:ss - @angle:c-nd-ca @atom:c @atom:nd @atom:ca - @angle:c-nd-cc @atom:c @atom:nd @atom:cc - @angle:cc-nd-cc @atom:cc @atom:nd @atom:cc - @angle:cc-nd-cd @atom:cc @atom:nd @atom:cd - @angle:cc-nd-n @atom:cc @atom:nd @atom:n - @angle:cc-nd-na @atom:cc @atom:nd @atom:na - @angle:cc-nd-nd @atom:cc @atom:nd @atom:nd - @angle:cc-nd-os @atom:cc @atom:nd @atom:os - @angle:cc-nd-ss @atom:cc @atom:nd @atom:ss - @angle:cd-nd-cd @atom:cd @atom:nd @atom:cd - @angle:cd-nd-na @atom:cd @atom:nd @atom:na - @angle:cd-nd-nc @atom:cd @atom:nd @atom:nc - @angle:na-nd-nc @atom:na @atom:nd @atom:nc - @angle:nc-nd-nd @atom:nc @atom:nd @atom:nd - @angle:nc-nd-os @atom:nc @atom:nd @atom:os - @angle:c1-ne-ca @atom:c1 @atom:ne @atom:ca - @angle:c1-ne-cg @atom:c1 @atom:ne @atom:cg - @angle:c2-ne-ca @atom:c2 @atom:ne @atom:ca - @angle:c2-ne-ce @atom:c2 @atom:ne @atom:ce - @angle:c2-ne-cg @atom:c2 @atom:ne @atom:cg - @angle:c2-ne-n2 @atom:c2 @atom:ne @atom:n2 - @angle:c2-ne-ne @atom:c2 @atom:ne @atom:ne - @angle:c2-ne-p2 @atom:c2 @atom:ne @atom:p2 - @angle:c2-ne-pe @atom:c2 @atom:ne @atom:pe - @angle:c2-ne-px @atom:c2 @atom:ne @atom:px - @angle:c2-ne-py @atom:c2 @atom:ne @atom:py - @angle:c2-ne-sx @atom:c2 @atom:ne @atom:sx - @angle:c2-ne-sy @atom:c2 @atom:ne @atom:sy - @angle:ca-ne-cf @atom:ca @atom:ne @atom:cf - @angle:ca-ne-n2 @atom:ca @atom:ne @atom:n2 - @angle:ca-ne-nf @atom:ca @atom:ne @atom:nf - @angle:ca-ne-o @atom:ca @atom:ne @atom:o - @angle:ca-ne-p2 @atom:ca @atom:ne @atom:p2 - @angle:ca-ne-s @atom:ca @atom:ne @atom:s - @angle:c-ne-c2 @atom:c @atom:ne @atom:c2 - @angle:ce-ne-n2 @atom:ce @atom:ne @atom:n2 - @angle:ce-ne-o @atom:ce @atom:ne @atom:o - @angle:ce-ne-p2 @atom:ce @atom:ne @atom:p2 - @angle:ce-ne-s @atom:ce @atom:ne @atom:s - @angle:cg-ne-n1 @atom:cg @atom:ne @atom:n1 - @angle:cg-ne-n2 @atom:cg @atom:ne @atom:n2 - @angle:cg-ne-o @atom:cg @atom:ne @atom:o - @angle:cg-ne-p2 @atom:cg @atom:ne @atom:p2 - @angle:cg-ne-s @atom:cg @atom:ne @atom:s - @angle:c-ne-sy @atom:c @atom:ne @atom:sy - @angle:n2-ne-n2 @atom:n2 @atom:ne @atom:n2 - @angle:n2-ne-ne @atom:n2 @atom:ne @atom:ne - @angle:n2-ne-o @atom:n2 @atom:ne @atom:o - @angle:n2-ne-p2 @atom:n2 @atom:ne @atom:p2 - @angle:n2-ne-pe @atom:n2 @atom:ne @atom:pe - @angle:n2-ne-px @atom:n2 @atom:ne @atom:px - @angle:n2-ne-py @atom:n2 @atom:ne @atom:py - @angle:n2-ne-s @atom:n2 @atom:ne @atom:s - @angle:n2-ne-sx @atom:n2 @atom:ne @atom:sx - @angle:n2-ne-sy @atom:n2 @atom:ne @atom:sy - @angle:ne-ne-o @atom:ne @atom:ne @atom:o - @angle:ne-ne-p2 @atom:ne @atom:ne @atom:p2 - @angle:ne-ne-s @atom:ne @atom:ne @atom:s - @angle:o-ne-o @atom:o @atom:ne @atom:o - @angle:o-ne-pe @atom:o @atom:ne @atom:pe - @angle:o-ne-px @atom:o @atom:ne @atom:px - @angle:o-ne-py @atom:o @atom:ne @atom:py - @angle:o-ne-s @atom:o @atom:ne @atom:s - @angle:o-ne-sx @atom:o @atom:ne @atom:sx - @angle:o-ne-sy @atom:o @atom:ne @atom:sy - @angle:p2-ne-pe @atom:p2 @atom:ne @atom:pe - @angle:p2-ne-px @atom:p2 @atom:ne @atom:px - @angle:p2-ne-py @atom:p2 @atom:ne @atom:py - @angle:p2-ne-sx @atom:p2 @atom:ne @atom:sx - @angle:p2-ne-sy @atom:p2 @atom:ne @atom:sy - @angle:pe-ne-s @atom:pe @atom:ne @atom:s - @angle:px-ne-s @atom:px @atom:ne @atom:s - @angle:py-ne-s @atom:py @atom:ne @atom:s - @angle:s-ne-s @atom:s @atom:ne @atom:s - @angle:s-ne-sx @atom:s @atom:ne @atom:sx - @angle:s-ne-sy @atom:s @atom:ne @atom:sy - @angle:c1-nf-ca @atom:c1 @atom:nf @atom:ca - @angle:c1-nf-ch @atom:c1 @atom:nf @atom:ch - @angle:c2-nf-ca @atom:c2 @atom:nf @atom:ca - @angle:c2-nf-cf @atom:c2 @atom:nf @atom:cf - @angle:c2-nf-n2 @atom:c2 @atom:nf @atom:n2 - @angle:c2-nf-nf @atom:c2 @atom:nf @atom:nf - @angle:c2-nf-p2 @atom:c2 @atom:nf @atom:p2 - @angle:c2-nf-pf @atom:c2 @atom:nf @atom:pf - @angle:c2-nf-px @atom:c2 @atom:nf @atom:px - @angle:c2-nf-py @atom:c2 @atom:nf @atom:py - @angle:c2-nf-sx @atom:c2 @atom:nf @atom:sx - @angle:c2-nf-sy @atom:c2 @atom:nf @atom:sy - @angle:ca-nf-ce @atom:ca @atom:nf @atom:ce - @angle:ca-nf-n2 @atom:ca @atom:nf @atom:n2 - @angle:ca-nf-ne @atom:ca @atom:nf @atom:ne - @angle:ca-nf-o @atom:ca @atom:nf @atom:o - @angle:ca-nf-p2 @atom:ca @atom:nf @atom:p2 - @angle:ca-nf-s @atom:ca @atom:nf @atom:s - @angle:c-nf-c2 @atom:c @atom:nf @atom:c2 - @angle:cf-nf-n2 @atom:cf @atom:nf @atom:n2 - @angle:cf-nf-o @atom:cf @atom:nf @atom:o - @angle:cf-nf-p2 @atom:cf @atom:nf @atom:p2 - @angle:cf-nf-s @atom:cf @atom:nf @atom:s - @angle:ch-nf-n1 @atom:ch @atom:nf @atom:n1 - @angle:ch-nf-n2 @atom:ch @atom:nf @atom:n2 - @angle:ch-nf-o @atom:ch @atom:nf @atom:o - @angle:ch-nf-p2 @atom:ch @atom:nf @atom:p2 - @angle:ch-nf-s @atom:ch @atom:nf @atom:s - @angle:f-n-f @atom:f @atom:n @atom:f - @angle:n2-nf-n2 @atom:n2 @atom:nf @atom:n2 - @angle:n2-nf-nf @atom:n2 @atom:nf @atom:nf - @angle:n2-nf-o @atom:n2 @atom:nf @atom:o - @angle:n2-nf-p2 @atom:n2 @atom:nf @atom:p2 - @angle:n2-nf-pf @atom:n2 @atom:nf @atom:pf - @angle:n2-nf-px @atom:n2 @atom:nf @atom:px - @angle:n2-nf-py @atom:n2 @atom:nf @atom:py - @angle:n2-nf-s @atom:n2 @atom:nf @atom:s - @angle:n2-nf-sx @atom:n2 @atom:nf @atom:sx - @angle:n2-nf-sy @atom:n2 @atom:nf @atom:sy - @angle:nf-nf-o @atom:nf @atom:nf @atom:o - @angle:nf-nf-p2 @atom:nf @atom:nf @atom:p2 - @angle:nf-nf-s @atom:nf @atom:nf @atom:s - @angle:o-nf-o @atom:o @atom:nf @atom:o - @angle:o-nf-pf @atom:o @atom:nf @atom:pf - @angle:o-nf-px @atom:o @atom:nf @atom:px - @angle:o-nf-py @atom:o @atom:nf @atom:py - @angle:o-nf-s @atom:o @atom:nf @atom:s - @angle:o-nf-sx @atom:o @atom:nf @atom:sx - @angle:o-nf-sy @atom:o @atom:nf @atom:sy - @angle:p2-nf-pf @atom:p2 @atom:nf @atom:pf - @angle:p2-nf-px @atom:p2 @atom:nf @atom:px - @angle:p2-nf-py @atom:p2 @atom:nf @atom:py - @angle:p2-nf-sx @atom:p2 @atom:nf @atom:sx - @angle:p2-nf-sy @atom:p2 @atom:nf @atom:sy - @angle:pf-nf-s @atom:pf @atom:nf @atom:s - @angle:px-nf-s @atom:px @atom:nf @atom:s - @angle:py-nf-s @atom:py @atom:nf @atom:s - @angle:s-nf-s @atom:s @atom:nf @atom:s - @angle:s-nf-sx @atom:s @atom:nf @atom:sx - @angle:s-nf-sy @atom:s @atom:nf @atom:sy - @angle:br-nh-br @atom:br @atom:nh @atom:br - @angle:br-nh-ca @atom:br @atom:nh @atom:ca - @angle:br-nh-hn @atom:br @atom:nh @atom:hn - @angle:c1-nh-c1 @atom:c1 @atom:nh @atom:c1 - @angle:c1-nh-c2 @atom:c1 @atom:nh @atom:c2 - @angle:c1-nh-ca @atom:c1 @atom:nh @atom:ca - @angle:c1-nh-hn @atom:c1 @atom:nh @atom:hn - @angle:c2-nh-c2 @atom:c2 @atom:nh @atom:c2 - @angle:c2-nh-c3 @atom:c2 @atom:nh @atom:c3 - @angle:c2-nh-ca @atom:c2 @atom:nh @atom:ca - @angle:c2-nh-cc @atom:c2 @atom:nh @atom:cc - @angle:c2-nh-cd @atom:c2 @atom:nh @atom:cd - @angle:c2-nh-cx @atom:c2 @atom:nh @atom:cx - @angle:c2-nh-hn @atom:c2 @atom:nh @atom:hn - @angle:c2-nh-n2 @atom:c2 @atom:nh @atom:n2 - @angle:c2-nh-n3 @atom:c2 @atom:nh @atom:n3 - @angle:c2-nh-no @atom:c2 @atom:nh @atom:no - @angle:c2-nh-oh @atom:c2 @atom:nh @atom:oh - @angle:c2-nh-os @atom:c2 @atom:nh @atom:os - @angle:c2-nh-sy @atom:c2 @atom:nh @atom:sy - @angle:c3-nh-c3 @atom:c3 @atom:nh @atom:c3 - @angle:c3-nh-ca @atom:c3 @atom:nh @atom:ca - @angle:c3-nh-cc @atom:c3 @atom:nh @atom:cc - @angle:c3-nh-cd @atom:c3 @atom:nh @atom:cd - @angle:c3-nh-cf @atom:c3 @atom:nh @atom:cf - @angle:c3-nh-cz @atom:c3 @atom:nh @atom:cz - @angle:c3-nh-hn @atom:c3 @atom:nh @atom:hn - @angle:c3-nh-n2 @atom:c3 @atom:nh @atom:n2 - @angle:c3-nh-n @atom:c3 @atom:nh @atom:n - @angle:c3-nh-na @atom:c3 @atom:nh @atom:na - @angle:c3-nh-p2 @atom:c3 @atom:nh @atom:p2 - @angle:c3-nh-sy @atom:c3 @atom:nh @atom:sy - @angle:ca-nh-ca @atom:ca @atom:nh @atom:ca - @angle:ca-nh-cc @atom:ca @atom:nh @atom:cc - @angle:ca-nh-cd @atom:ca @atom:nh @atom:cd - @angle:ca-nh-cl @atom:ca @atom:nh @atom:cl - @angle:ca-nh-cx @atom:ca @atom:nh @atom:cx - @angle:ca-nh-f @atom:ca @atom:nh @atom:f - @angle:ca-nh-hn @atom:ca @atom:nh @atom:hn - @angle:ca-nh-i @atom:ca @atom:nh @atom:i - @angle:ca-nh-n1 @atom:ca @atom:nh @atom:n1 - @angle:ca-nh-n2 @atom:ca @atom:nh @atom:n2 - @angle:ca-nh-n3 @atom:ca @atom:nh @atom:n3 - @angle:ca-nh-n4 @atom:ca @atom:nh @atom:n4 - @angle:ca-nh-n @atom:ca @atom:nh @atom:n - @angle:ca-nh-na @atom:ca @atom:nh @atom:na - @angle:ca-nh-nh @atom:ca @atom:nh @atom:nh - @angle:ca-nh-no @atom:ca @atom:nh @atom:no - @angle:ca-nh-o @atom:ca @atom:nh @atom:o - @angle:ca-nh-oh @atom:ca @atom:nh @atom:oh - @angle:ca-nh-os @atom:ca @atom:nh @atom:os - @angle:ca-nh-p2 @atom:ca @atom:nh @atom:p2 - @angle:ca-nh-p3 @atom:ca @atom:nh @atom:p3 - @angle:ca-nh-p4 @atom:ca @atom:nh @atom:p4 - @angle:ca-nh-p5 @atom:ca @atom:nh @atom:p5 - @angle:ca-nh-s4 @atom:ca @atom:nh @atom:s4 - @angle:ca-nh-s6 @atom:ca @atom:nh @atom:s6 - @angle:ca-nh-s @atom:ca @atom:nh @atom:s - @angle:ca-nh-sh @atom:ca @atom:nh @atom:sh - @angle:ca-nh-ss @atom:ca @atom:nh @atom:ss - @angle:ca-nh-sy @atom:ca @atom:nh @atom:sy - @angle:cc-nh-cx @atom:cc @atom:nh @atom:cx - @angle:cc-nh-hn @atom:cc @atom:nh @atom:hn - @angle:cc-nh-n2 @atom:cc @atom:nh @atom:n2 - @angle:cc-nh-sy @atom:cc @atom:nh @atom:sy - @angle:cd-nh-cx @atom:cd @atom:nh @atom:cx - @angle:cd-nh-hn @atom:cd @atom:nh @atom:hn - @angle:ce-nh-hn @atom:ce @atom:nh @atom:hn - @angle:ce-nh-o @atom:ce @atom:nh @atom:o - @angle:ce-nh-sy @atom:ce @atom:nh @atom:sy - @angle:cf-nh-hn @atom:cf @atom:nh @atom:hn - @angle:cf-nh-o @atom:cf @atom:nh @atom:o - @angle:cl-nh-cl @atom:cl @atom:nh @atom:cl - @angle:cl-nh-hn @atom:cl @atom:nh @atom:hn - @angle:cx-nh-cx @atom:cx @atom:nh @atom:cx - @angle:cx-nh-hn @atom:cx @atom:nh @atom:hn - @angle:cz-nh-hn @atom:cz @atom:nh @atom:hn - @angle:f-nh-f @atom:f @atom:nh @atom:f - @angle:f-nh-hn @atom:f @atom:nh @atom:hn - @angle:hn-nh-hn @atom:hn @atom:nh @atom:hn - @angle:hn-nh-i @atom:hn @atom:nh @atom:i - @angle:hn-nh-n1 @atom:hn @atom:nh @atom:n1 - @angle:hn-nh-n2 @atom:hn @atom:nh @atom:n2 - @angle:hn-nh-n3 @atom:hn @atom:nh @atom:n3 - @angle:hn-nh-n4 @atom:hn @atom:nh @atom:n4 - @angle:hn-nh-n @atom:hn @atom:nh @atom:n - @angle:hn-nh-na @atom:hn @atom:nh @atom:na - @angle:hn-nh-nh @atom:hn @atom:nh @atom:nh - @angle:hn-nh-no @atom:hn @atom:nh @atom:no - @angle:hn-nh-o @atom:hn @atom:nh @atom:o - @angle:hn-nh-oh @atom:hn @atom:nh @atom:oh - @angle:hn-nh-os @atom:hn @atom:nh @atom:os - @angle:hn-nh-p2 @atom:hn @atom:nh @atom:p2 - @angle:hn-nh-p3 @atom:hn @atom:nh @atom:p3 - @angle:hn-nh-p4 @atom:hn @atom:nh @atom:p4 - @angle:hn-nh-p5 @atom:hn @atom:nh @atom:p5 - @angle:hn-nh-s4 @atom:hn @atom:nh @atom:s4 - @angle:hn-nh-s @atom:hn @atom:nh @atom:s - @angle:hn-nh-s6 @atom:hn @atom:nh @atom:s6 - @angle:hn-nh-sh @atom:hn @atom:nh @atom:sh - @angle:hn-nh-ss @atom:hn @atom:nh @atom:ss - @angle:hn-nh-sy @atom:hn @atom:nh @atom:sy - @angle:i-nh-i @atom:i @atom:nh @atom:i - @angle:n1-nh-n1 @atom:n1 @atom:nh @atom:n1 - @angle:n2-nh-n2 @atom:n2 @atom:nh @atom:n2 - @angle:n2-nh-n3 @atom:n2 @atom:nh @atom:n3 - @angle:n2-nh-o @atom:n2 @atom:nh @atom:o - @angle:n3-nh-n3 @atom:n3 @atom:nh @atom:n3 - @angle:n4-nh-n4 @atom:n4 @atom:nh @atom:n4 - @angle:na-nh-na @atom:na @atom:nh @atom:na - @angle:hn-n-hn @atom:hn @atom:n @atom:hn - @angle:nh-nh-nh @atom:nh @atom:nh @atom:nh - @angle:hn-n-i @atom:hn @atom:n @atom:i - @angle:hn-n-n2 @atom:hn @atom:n @atom:n2 - @angle:hn-n-n3 @atom:hn @atom:n @atom:n3 - @angle:hn-n-n4 @atom:hn @atom:n @atom:n4 - @angle:hn-n-n @atom:hn @atom:n @atom:n - @angle:hn-n-na @atom:hn @atom:n @atom:na - @angle:hn-n-nc @atom:hn @atom:n @atom:nc - @angle:hn-n-nh @atom:hn @atom:n @atom:nh - @angle:hn-n-no @atom:hn @atom:n @atom:no - @angle:hn-n-o @atom:hn @atom:n @atom:o - @angle:n-nh-o @atom:n @atom:nh @atom:o - @angle:hn-n-oh @atom:hn @atom:n @atom:oh - @angle:no-nh-no @atom:no @atom:nh @atom:no - @angle:hn-n-os @atom:hn @atom:n @atom:os - @angle:hn-n-p2 @atom:hn @atom:n @atom:p2 - @angle:hn-n-p3 @atom:hn @atom:n @atom:p3 - @angle:hn-n-p4 @atom:hn @atom:n @atom:p4 - @angle:hn-n-p5 @atom:hn @atom:n @atom:p5 - @angle:hn-n-s4 @atom:hn @atom:n @atom:s4 - @angle:hn-n-s @atom:hn @atom:n @atom:s - @angle:hn-n-s6 @atom:hn @atom:n @atom:s6 - @angle:hn-n-sh @atom:hn @atom:n @atom:sh - @angle:hn-n-ss @atom:hn @atom:n @atom:ss - @angle:hn-n-sy @atom:hn @atom:n @atom:sy - @angle:oh-nh-oh @atom:oh @atom:nh @atom:oh - @angle:o-nh-o @atom:o @atom:nh @atom:o - @angle:os-nh-os @atom:os @atom:nh @atom:os - @angle:p2-nh-p2 @atom:p2 @atom:nh @atom:p2 - @angle:p3-nh-p3 @atom:p3 @atom:nh @atom:p3 - @angle:p5-nh-p5 @atom:p5 @atom:nh @atom:p5 - @angle:s4-nh-s4 @atom:s4 @atom:nh @atom:s4 - @angle:s6-nh-s6 @atom:s6 @atom:nh @atom:s6 - @angle:sh-nh-sh @atom:sh @atom:nh @atom:sh - @angle:s-nh-s @atom:s @atom:nh @atom:s - @angle:ss-nh-ss @atom:ss @atom:nh @atom:ss - @angle:i-n-i @atom:i @atom:n @atom:i - @angle:n2-n-n2 @atom:n2 @atom:n @atom:n2 - @angle:n3-n-n3 @atom:n3 @atom:n @atom:n3 - @angle:n4-n-n4 @atom:n4 @atom:n @atom:n4 - @angle:na-n-na @atom:na @atom:n @atom:na - @angle:nc-n-nc @atom:nc @atom:n @atom:nc - @angle:nc-n-p2 @atom:nc @atom:n @atom:p2 - @angle:nc-n-pc @atom:nc @atom:n @atom:pc - @angle:nd-n-nd @atom:nd @atom:n @atom:nd - @angle:nd-n-p2 @atom:nd @atom:n @atom:p2 - @angle:nd-n-pd @atom:nd @atom:n @atom:pd - @angle:nh-n-nh @atom:nh @atom:n @atom:nh - @angle:n-n-n @atom:n @atom:n @atom:n - @angle:no-n-no @atom:no @atom:n @atom:no - @angle:br-no-o @atom:br @atom:no @atom:o - @angle:c1-no-o @atom:c1 @atom:no @atom:o - @angle:c2-no-o @atom:c2 @atom:no @atom:o - @angle:c3-no-o @atom:c3 @atom:no @atom:o - @angle:ca-no-o @atom:ca @atom:no @atom:o - @angle:cc-no-o @atom:cc @atom:no @atom:o - @angle:cl-no-o @atom:cl @atom:no @atom:o - @angle:c-no-o @atom:c @atom:no @atom:o - @angle:hn-no-o @atom:hn @atom:no @atom:o - @angle:oh-n-oh @atom:oh @atom:n @atom:oh - @angle:i-no-o @atom:i @atom:no @atom:o - @angle:n1-no-o @atom:n1 @atom:no @atom:o - @angle:n2-no-o @atom:n2 @atom:no @atom:o - @angle:n3-no-o @atom:n3 @atom:no @atom:o - @angle:n4-no-o @atom:n4 @atom:no @atom:o - @angle:na-no-o @atom:na @atom:no @atom:o - @angle:nh-no-o @atom:nh @atom:no @atom:o - @angle:n-no-o @atom:n @atom:no @atom:o - @angle:no-no-o @atom:no @atom:no @atom:o - @angle:o-n-o @atom:o @atom:n @atom:o - @angle:o-no-o @atom:o @atom:no @atom:o - @angle:o-no-oh @atom:o @atom:no @atom:oh - @angle:o-no-os @atom:o @atom:no @atom:os - @angle:o-no-p2 @atom:o @atom:no @atom:p2 - @angle:o-no-p3 @atom:o @atom:no @atom:p3 - @angle:o-no-p4 @atom:o @atom:no @atom:p4 - @angle:o-no-p5 @atom:o @atom:no @atom:p5 - @angle:o-no-s4 @atom:o @atom:no @atom:s4 - @angle:o-no-s6 @atom:o @atom:no @atom:s6 - @angle:o-no-s @atom:o @atom:no @atom:s - @angle:o-no-sh @atom:o @atom:no @atom:sh - @angle:o-no-ss @atom:o @atom:no @atom:ss - @angle:os-n-os @atom:os @atom:n @atom:os - @angle:p2-n-p2 @atom:p2 @atom:n @atom:p2 - @angle:p3-n-p3 @atom:p3 @atom:n @atom:p3 - @angle:p4-n-p4 @atom:p4 @atom:n @atom:p4 - @angle:p5-n-p5 @atom:p5 @atom:n @atom:p5 - @angle:pc-n-pc @atom:pc @atom:n @atom:pc - @angle:pd-n-pd @atom:pd @atom:n @atom:pd - @angle:s4-n-s4 @atom:s4 @atom:n @atom:s4 - @angle:s6-n-s6 @atom:s6 @atom:n @atom:s6 - @angle:sh-n-sh @atom:sh @atom:n @atom:sh - @angle:s-n-s @atom:s @atom:n @atom:s - @angle:ss-n-ss @atom:ss @atom:n @atom:ss - @angle:br-oh-ho @atom:br @atom:oh @atom:ho - @angle:c1-oh-ho @atom:c1 @atom:oh @atom:ho - @angle:c2-oh-ho @atom:c2 @atom:oh @atom:ho - @angle:c3-oh-ho @atom:c3 @atom:oh @atom:ho - @angle:ca-oh-ho @atom:ca @atom:oh @atom:ho - @angle:cc-oh-ho @atom:cc @atom:oh @atom:ho - @angle:cd-oh-ho @atom:cd @atom:oh @atom:ho - @angle:ce-oh-ho @atom:ce @atom:oh @atom:ho - @angle:cf-oh-ho @atom:cf @atom:oh @atom:ho - @angle:c-oh-ho @atom:c @atom:oh @atom:ho - @angle:cl-oh-ho @atom:cl @atom:oh @atom:ho - @angle:cx-oh-ho @atom:cx @atom:oh @atom:ho - @angle:cy-oh-ho @atom:cy @atom:oh @atom:ho - @angle:f-oh-ho @atom:f @atom:oh @atom:ho - @angle:ho-oh-ho @atom:ho @atom:oh @atom:ho - @angle:ho-oh-i @atom:ho @atom:oh @atom:i - @angle:ho-oh-n1 @atom:ho @atom:oh @atom:n1 - @angle:ho-oh-n2 @atom:ho @atom:oh @atom:n2 - @angle:ho-oh-n3 @atom:ho @atom:oh @atom:n3 - @angle:ho-oh-n4 @atom:ho @atom:oh @atom:n4 - @angle:ho-oh-n @atom:ho @atom:oh @atom:n - @angle:ho-oh-na @atom:ho @atom:oh @atom:na - @angle:ho-oh-nh @atom:ho @atom:oh @atom:nh - @angle:ho-oh-no @atom:ho @atom:oh @atom:no - @angle:ho-oh-o @atom:ho @atom:oh @atom:o - @angle:ho-oh-oh @atom:ho @atom:oh @atom:oh - @angle:ho-oh-os @atom:ho @atom:oh @atom:os - @angle:ho-oh-p2 @atom:ho @atom:oh @atom:p2 - @angle:ho-oh-p3 @atom:ho @atom:oh @atom:p3 - @angle:ho-oh-p4 @atom:ho @atom:oh @atom:p4 - @angle:ho-oh-p5 @atom:ho @atom:oh @atom:p5 - @angle:ho-oh-py @atom:ho @atom:oh @atom:py - @angle:ho-oh-s4 @atom:ho @atom:oh @atom:s4 - @angle:ho-oh-s @atom:ho @atom:oh @atom:s - @angle:ho-oh-s6 @atom:ho @atom:oh @atom:s6 - @angle:ho-oh-sh @atom:ho @atom:oh @atom:sh - @angle:ho-oh-ss @atom:ho @atom:oh @atom:ss - @angle:ho-oh-sy @atom:ho @atom:oh @atom:sy - @angle:br-os-br @atom:br @atom:os @atom:br - @angle:c1-os-c1 @atom:c1 @atom:os @atom:c1 - @angle:c1-os-c3 @atom:c1 @atom:os @atom:c3 - @angle:c2-os-c2 @atom:c2 @atom:os @atom:c2 - @angle:c2-os-c3 @atom:c2 @atom:os @atom:c3 - @angle:c2-os-ca @atom:c2 @atom:os @atom:ca - @angle:c2-os-n2 @atom:c2 @atom:os @atom:n2 - @angle:c2-os-na @atom:c2 @atom:os @atom:na - @angle:c2-os-os @atom:c2 @atom:os @atom:os - @angle:c2-os-p5 @atom:c2 @atom:os @atom:p5 - @angle:c2-os-ss @atom:c2 @atom:os @atom:ss - @angle:c3-os-c3 @atom:c3 @atom:os @atom:c3 - @angle:c3-os-ca @atom:c3 @atom:os @atom:ca - @angle:c3-os-cc @atom:c3 @atom:os @atom:cc - @angle:c3-os-cd @atom:c3 @atom:os @atom:cd - @angle:c3-os-ce @atom:c3 @atom:os @atom:ce - @angle:c3-os-cf @atom:c3 @atom:os @atom:cf - @angle:c3-os-cl @atom:c3 @atom:os @atom:cl - @angle:c3-os-cy @atom:c3 @atom:os @atom:cy - @angle:c3-os-i @atom:c3 @atom:os @atom:i - @angle:c3-os-n1 @atom:c3 @atom:os @atom:n1 - @angle:c3-os-n2 @atom:c3 @atom:os @atom:n2 - @angle:c3-os-n3 @atom:c3 @atom:os @atom:n3 - @angle:c3-os-n4 @atom:c3 @atom:os @atom:n4 - @angle:c3-os-n @atom:c3 @atom:os @atom:n - @angle:c3-os-na @atom:c3 @atom:os @atom:na - @angle:c3-os-nc @atom:c3 @atom:os @atom:nc - @angle:c3-os-nd @atom:c3 @atom:os @atom:nd - @angle:c3-os-nh @atom:c3 @atom:os @atom:nh - @angle:c3-os-no @atom:c3 @atom:os @atom:no - @angle:c3-os-o @atom:c3 @atom:os @atom:o - @angle:c3-os-oh @atom:c3 @atom:os @atom:oh - @angle:c3-os-os @atom:c3 @atom:os @atom:os - @angle:c3-os-p2 @atom:c3 @atom:os @atom:p2 - @angle:c3-os-p3 @atom:c3 @atom:os @atom:p3 - @angle:c3-os-p4 @atom:c3 @atom:os @atom:p4 - @angle:c3-os-p5 @atom:c3 @atom:os @atom:p5 - @angle:c3-os-py @atom:c3 @atom:os @atom:py - @angle:c3-os-s4 @atom:c3 @atom:os @atom:s4 - @angle:c3-os-s6 @atom:c3 @atom:os @atom:s6 - @angle:c3-os-s @atom:c3 @atom:os @atom:s - @angle:c3-os-sh @atom:c3 @atom:os @atom:sh - @angle:c3-os-ss @atom:c3 @atom:os @atom:ss - @angle:ca-os-ca @atom:ca @atom:os @atom:ca - @angle:ca-os-cc @atom:ca @atom:os @atom:cc - @angle:ca-os-cd @atom:ca @atom:os @atom:cd - @angle:ca-os-n3 @atom:ca @atom:os @atom:n3 - @angle:ca-os-na @atom:ca @atom:os @atom:na - @angle:ca-os-nc @atom:ca @atom:os @atom:nc - @angle:ca-os-nd @atom:ca @atom:os @atom:nd - @angle:ca-os-p5 @atom:ca @atom:os @atom:p5 - @angle:ca-os-s6 @atom:ca @atom:os @atom:s6 - @angle:c-os-c2 @atom:c @atom:os @atom:c2 - @angle:c-os-c3 @atom:c @atom:os @atom:c3 - @angle:c-os-c @atom:c @atom:os @atom:c - @angle:c-os-ca @atom:c @atom:os @atom:ca - @angle:c-os-cc @atom:c @atom:os @atom:cc - @angle:cc-os-cc @atom:cc @atom:os @atom:cc - @angle:cc-os-cd @atom:cc @atom:os @atom:cd - @angle:c-os-cd @atom:c @atom:os @atom:cd - @angle:cc-os-na @atom:cc @atom:os @atom:na - @angle:cc-os-nc @atom:cc @atom:os @atom:nc - @angle:cc-os-os @atom:cc @atom:os @atom:os - @angle:cc-os-ss @atom:cc @atom:os @atom:ss - @angle:c-os-cy @atom:c @atom:os @atom:cy - @angle:cd-os-cd @atom:cd @atom:os @atom:cd - @angle:cd-os-na @atom:cd @atom:os @atom:na - @angle:cd-os-nd @atom:cd @atom:os @atom:nd - @angle:cd-os-os @atom:cd @atom:os @atom:os - @angle:cd-os-ss @atom:cd @atom:os @atom:ss - @angle:cl-os-cl @atom:cl @atom:os @atom:cl - @angle:c-os-n2 @atom:c @atom:os @atom:n2 - @angle:c-os-n @atom:c @atom:os @atom:n - @angle:c-os-oh @atom:c @atom:os @atom:oh - @angle:c-os-os @atom:c @atom:os @atom:os - @angle:c-os-p5 @atom:c @atom:os @atom:p5 - @angle:c-os-sy @atom:c @atom:os @atom:sy - @angle:cx-os-cx @atom:cx @atom:os @atom:cx - @angle:cx-os-n @atom:cx @atom:os @atom:n - @angle:cx-os-os @atom:cx @atom:os @atom:os - @angle:cy-os-cy @atom:cy @atom:os @atom:cy - @angle:f-os-f @atom:f @atom:os @atom:f - @angle:f-os-os @atom:f @atom:os @atom:os - @angle:i-os-i @atom:i @atom:os @atom:i - @angle:n1-os-n1 @atom:n1 @atom:os @atom:n1 - @angle:n2-os-n2 @atom:n2 @atom:os @atom:n2 - @angle:n2-os-s6 @atom:n2 @atom:os @atom:s6 - @angle:n3-os-n3 @atom:n3 @atom:os @atom:n3 - @angle:n4-os-n4 @atom:n4 @atom:os @atom:n4 - @angle:na-os-na @atom:na @atom:os @atom:na - @angle:na-os-ss @atom:na @atom:os @atom:ss - @angle:nc-os-nc @atom:nc @atom:os @atom:nc - @angle:nc-os-ss @atom:nc @atom:os @atom:ss - @angle:nd-os-nd @atom:nd @atom:os @atom:nd - @angle:nd-os-ss @atom:nd @atom:os @atom:ss - @angle:nh-os-nh @atom:nh @atom:os @atom:nh - @angle:n-os-n @atom:n @atom:os @atom:n - @angle:no-os-no @atom:no @atom:os @atom:no - @angle:n-os-s6 @atom:n @atom:os @atom:s6 - @angle:o-os-o @atom:o @atom:os @atom:o - @angle:p2-os-p2 @atom:p2 @atom:os @atom:p2 - @angle:p2-os-p5 @atom:p2 @atom:os @atom:p5 - @angle:p3-os-p3 @atom:p3 @atom:os @atom:p3 - @angle:p3-os-py @atom:p3 @atom:os @atom:py - @angle:p5-os-p5 @atom:p5 @atom:os @atom:p5 - @angle:s4-os-s4 @atom:s4 @atom:os @atom:s4 - @angle:s6-os-s6 @atom:s6 @atom:os @atom:s6 - @angle:sh-os-sh @atom:sh @atom:os @atom:sh - @angle:s-os-s @atom:s @atom:os @atom:s - @angle:ss-os-ss @atom:ss @atom:os @atom:ss - @angle:br-p2-br @atom:br @atom:p2 @atom:br - @angle:br-p2-c2 @atom:br @atom:p2 @atom:c2 - @angle:br-p2-n2 @atom:br @atom:p2 @atom:n2 - @angle:br-p2-o @atom:br @atom:p2 @atom:o - @angle:br-p2-p2 @atom:br @atom:p2 @atom:p2 - @angle:br-p2-s @atom:br @atom:p2 @atom:s - @angle:c1-p2-c1 @atom:c1 @atom:p2 @atom:c1 - @angle:c1-p2-c2 @atom:c1 @atom:p2 @atom:c2 - @angle:c1-p2-n2 @atom:c1 @atom:p2 @atom:n2 - @angle:c1-p2-o @atom:c1 @atom:p2 @atom:o - @angle:c1-p2-p2 @atom:c1 @atom:p2 @atom:p2 - @angle:c1-p2-s @atom:c1 @atom:p2 @atom:s - @angle:c2-p2-c2 @atom:c2 @atom:p2 @atom:c2 - @angle:c2-p2-c3 @atom:c2 @atom:p2 @atom:c3 - @angle:c2-p2-ca @atom:c2 @atom:p2 @atom:ca - @angle:c2-p2-cl @atom:c2 @atom:p2 @atom:cl - @angle:c2-p2-f @atom:c2 @atom:p2 @atom:f - @angle:c2-p2-hp @atom:c2 @atom:p2 @atom:hp - @angle:c2-p2-i @atom:c2 @atom:p2 @atom:i - @angle:c2-p2-n2 @atom:c2 @atom:p2 @atom:n2 - @angle:c2-p2-n3 @atom:c2 @atom:p2 @atom:n3 - @angle:c2-p2-n4 @atom:c2 @atom:p2 @atom:n4 - @angle:c2-p2-n @atom:c2 @atom:p2 @atom:n - @angle:c2-p2-na @atom:c2 @atom:p2 @atom:na - @angle:c2-p2-nh @atom:c2 @atom:p2 @atom:nh - @angle:c2-p2-no @atom:c2 @atom:p2 @atom:no - @angle:c2-p2-o @atom:c2 @atom:p2 @atom:o - @angle:c2-p2-oh @atom:c2 @atom:p2 @atom:oh - @angle:c2-p2-os @atom:c2 @atom:p2 @atom:os - @angle:c2-p2-p2 @atom:c2 @atom:p2 @atom:p2 - @angle:c2-p2-p3 @atom:c2 @atom:p2 @atom:p3 - @angle:c2-p2-p4 @atom:c2 @atom:p2 @atom:p4 - @angle:c2-p2-p5 @atom:c2 @atom:p2 @atom:p5 - @angle:c2-p2-s4 @atom:c2 @atom:p2 @atom:s4 - @angle:c2-p2-s6 @atom:c2 @atom:p2 @atom:s6 - @angle:c2-p2-s @atom:c2 @atom:p2 @atom:s - @angle:c2-p2-sh @atom:c2 @atom:p2 @atom:sh - @angle:c2-p2-ss @atom:c2 @atom:p2 @atom:ss - @angle:c3-p2-c3 @atom:c3 @atom:p2 @atom:c3 - @angle:c3-p2-n2 @atom:c3 @atom:p2 @atom:n2 - @angle:c3-p2-o @atom:c3 @atom:p2 @atom:o - @angle:c3-p2-os @atom:c3 @atom:p2 @atom:os - @angle:c3-p2-p2 @atom:c3 @atom:p2 @atom:p2 - @angle:c3-p2-s @atom:c3 @atom:p2 @atom:s - @angle:ca-p2-ca @atom:ca @atom:p2 @atom:ca - @angle:ca-p2-n2 @atom:ca @atom:p2 @atom:n2 - @angle:ca-p2-n @atom:ca @atom:p2 @atom:n - @angle:ca-p2-na @atom:ca @atom:p2 @atom:na - @angle:ca-p2-o @atom:ca @atom:p2 @atom:o - @angle:ca-p2-s @atom:ca @atom:p2 @atom:s - @angle:c-p2-c2 @atom:c @atom:p2 @atom:c2 - @angle:c-p2-c @atom:c @atom:p2 @atom:c - @angle:ce-p2-o @atom:ce @atom:p2 @atom:o - @angle:ce-p2-s @atom:ce @atom:p2 @atom:s - @angle:cf-p2-o @atom:cf @atom:p2 @atom:o - @angle:cf-p2-s @atom:cf @atom:p2 @atom:s - @angle:cl-p2-cl @atom:cl @atom:p2 @atom:cl - @angle:cl-p2-n2 @atom:cl @atom:p2 @atom:n2 - @angle:cl-p2-o @atom:cl @atom:p2 @atom:o - @angle:cl-p2-p2 @atom:cl @atom:p2 @atom:p2 - @angle:cl-p2-s @atom:cl @atom:p2 @atom:s - @angle:f-p2-f @atom:f @atom:p2 @atom:f - @angle:f-p2-n2 @atom:f @atom:p2 @atom:n2 - @angle:f-p2-o @atom:f @atom:p2 @atom:o - @angle:f-p2-p2 @atom:f @atom:p2 @atom:p2 - @angle:f-p2-s @atom:f @atom:p2 @atom:s - @angle:hp-p2-hp @atom:hp @atom:p2 @atom:hp - @angle:hp-p2-n1 @atom:hp @atom:p2 @atom:n1 - @angle:hp-p2-n2 @atom:hp @atom:p2 @atom:n2 - @angle:hp-p2-ne @atom:hp @atom:p2 @atom:ne - @angle:hp-p2-nf @atom:hp @atom:p2 @atom:nf - @angle:hp-p2-o @atom:hp @atom:p2 @atom:o - @angle:hp-p2-p2 @atom:hp @atom:p2 @atom:p2 - @angle:hp-p2-p4 @atom:hp @atom:p2 @atom:p4 - @angle:hp-p2-p5 @atom:hp @atom:p2 @atom:p5 - @angle:hp-p2-pe @atom:hp @atom:p2 @atom:pe - @angle:hp-p2-pf @atom:hp @atom:p2 @atom:pf - @angle:hp-p2-s4 @atom:hp @atom:p2 @atom:s4 - @angle:hp-p2-s @atom:hp @atom:p2 @atom:s - @angle:hp-p2-s6 @atom:hp @atom:p2 @atom:s6 - @angle:i-p2-i @atom:i @atom:p2 @atom:i - @angle:i-p2-n2 @atom:i @atom:p2 @atom:n2 - @angle:i-p2-o @atom:i @atom:p2 @atom:o - @angle:i-p2-p2 @atom:i @atom:p2 @atom:p2 - @angle:i-p2-s @atom:i @atom:p2 @atom:s - @angle:n1-p2-n1 @atom:n1 @atom:p2 @atom:n1 - @angle:n2-p2-n2 @atom:n2 @atom:p2 @atom:n2 - @angle:n2-p2-n3 @atom:n2 @atom:p2 @atom:n3 - @angle:n2-p2-n4 @atom:n2 @atom:p2 @atom:n4 - @angle:n2-p2-na @atom:n2 @atom:p2 @atom:na - @angle:n2-p2-nh @atom:n2 @atom:p2 @atom:nh - @angle:n2-p2-no @atom:n2 @atom:p2 @atom:no - @angle:n2-p2-o @atom:n2 @atom:p2 @atom:o - @angle:n2-p2-oh @atom:n2 @atom:p2 @atom:oh - @angle:n2-p2-os @atom:n2 @atom:p2 @atom:os - @angle:n2-p2-p3 @atom:n2 @atom:p2 @atom:p3 - @angle:n2-p2-p4 @atom:n2 @atom:p2 @atom:p4 - @angle:n2-p2-p5 @atom:n2 @atom:p2 @atom:p5 - @angle:n2-p2-s4 @atom:n2 @atom:p2 @atom:s4 - @angle:n2-p2-s6 @atom:n2 @atom:p2 @atom:s6 - @angle:n2-p2-s @atom:n2 @atom:p2 @atom:s - @angle:n2-p2-sh @atom:n2 @atom:p2 @atom:sh - @angle:n2-p2-ss @atom:n2 @atom:p2 @atom:ss - @angle:n3-p2-n3 @atom:n3 @atom:p2 @atom:n3 - @angle:n3-p2-o @atom:n3 @atom:p2 @atom:o - @angle:n3-p2-p2 @atom:n3 @atom:p2 @atom:p2 - @angle:n3-p2-s @atom:n3 @atom:p2 @atom:s - @angle:n4-p2-n4 @atom:n4 @atom:p2 @atom:n4 - @angle:n4-p2-o @atom:n4 @atom:p2 @atom:o - @angle:n4-p2-p2 @atom:n4 @atom:p2 @atom:p2 - @angle:n4-p2-s @atom:n4 @atom:p2 @atom:s - @angle:na-p2-na @atom:na @atom:p2 @atom:na - @angle:na-p2-o @atom:na @atom:p2 @atom:o - @angle:na-p2-s @atom:na @atom:p2 @atom:s - @angle:ne-p2-o @atom:ne @atom:p2 @atom:o - @angle:ne-p2-s @atom:ne @atom:p2 @atom:s - @angle:nf-p2-o @atom:nf @atom:p2 @atom:o - @angle:nf-p2-s @atom:nf @atom:p2 @atom:s - @angle:nh-p2-nh @atom:nh @atom:p2 @atom:nh - @angle:nh-p2-o @atom:nh @atom:p2 @atom:o - @angle:nh-p2-p2 @atom:nh @atom:p2 @atom:p2 - @angle:nh-p2-s @atom:nh @atom:p2 @atom:s - @angle:n-p2-n2 @atom:n @atom:p2 @atom:n2 - @angle:n-p2-o @atom:n @atom:p2 @atom:o - @angle:no-p2-no @atom:no @atom:p2 @atom:no - @angle:no-p2-o @atom:no @atom:p2 @atom:o - @angle:no-p2-p2 @atom:no @atom:p2 @atom:p2 - @angle:no-p2-s @atom:no @atom:p2 @atom:s - @angle:n-p2-p2 @atom:n @atom:p2 @atom:p2 - @angle:n-p2-s @atom:n @atom:p2 @atom:s - @angle:oh-p2-oh @atom:oh @atom:p2 @atom:oh - @angle:oh-p2-p2 @atom:oh @atom:p2 @atom:p2 - @angle:oh-p2-s @atom:oh @atom:p2 @atom:s - @angle:o-p2-o @atom:o @atom:p2 @atom:o - @angle:o-p2-oh @atom:o @atom:p2 @atom:oh - @angle:o-p2-os @atom:o @atom:p2 @atom:os - @angle:o-p2-p2 @atom:o @atom:p2 @atom:p2 - @angle:o-p2-p3 @atom:o @atom:p2 @atom:p3 - @angle:o-p2-p4 @atom:o @atom:p2 @atom:p4 - @angle:o-p2-p5 @atom:o @atom:p2 @atom:p5 - @angle:o-p2-pe @atom:o @atom:p2 @atom:pe - @angle:o-p2-pf @atom:o @atom:p2 @atom:pf - @angle:o-p2-s4 @atom:o @atom:p2 @atom:s4 - @angle:o-p2-s6 @atom:o @atom:p2 @atom:s6 - @angle:o-p2-s @atom:o @atom:p2 @atom:s - @angle:o-p2-sh @atom:o @atom:p2 @atom:sh - @angle:os-p2-os @atom:os @atom:p2 @atom:os - @angle:os-p2-p2 @atom:os @atom:p2 @atom:p2 - @angle:o-p2-ss @atom:o @atom:p2 @atom:ss - @angle:os-p2-s @atom:os @atom:p2 @atom:s - @angle:p2-p2-n2 @atom:p2 @atom:p2 @atom:n2 - @angle:p2-p2-p3 @atom:p2 @atom:p2 @atom:p3 - @angle:p2-p2-p4 @atom:p2 @atom:p2 @atom:p4 - @angle:p2-p2-p5 @atom:p2 @atom:p2 @atom:p5 - @angle:p2-p2-s4 @atom:p2 @atom:p2 @atom:s4 - @angle:p2-p2-s6 @atom:p2 @atom:p2 @atom:s6 - @angle:p2-p2-s @atom:p2 @atom:p2 @atom:s - @angle:p2-p2-sh @atom:p2 @atom:p2 @atom:sh - @angle:p3-p2-p3 @atom:p3 @atom:p2 @atom:p3 - @angle:p3-p2-s @atom:p3 @atom:p2 @atom:s - @angle:p4-p2-s @atom:p4 @atom:p2 @atom:s - @angle:p5-p2-p5 @atom:p5 @atom:p2 @atom:p5 - @angle:p5-p2-s @atom:p5 @atom:p2 @atom:s - @angle:pe-p2-s @atom:pe @atom:p2 @atom:s - @angle:pf-p2-s @atom:pf @atom:p2 @atom:s - @angle:s4-p2-s4 @atom:s4 @atom:p2 @atom:s4 - @angle:s6-p2-s6 @atom:s6 @atom:p2 @atom:s6 - @angle:sh-p2-sh @atom:sh @atom:p2 @atom:sh - @angle:s-p2-s @atom:s @atom:p2 @atom:s - @angle:s-p2-s4 @atom:s @atom:p2 @atom:s4 - @angle:s-p2-s6 @atom:s @atom:p2 @atom:s6 - @angle:s-p2-sh @atom:s @atom:p2 @atom:sh - @angle:s-p2-ss @atom:s @atom:p2 @atom:ss - @angle:ss-p2-ss @atom:ss @atom:p2 @atom:ss - @angle:br-p3-br @atom:br @atom:p3 @atom:br - @angle:br-p3-hp @atom:br @atom:p3 @atom:hp - @angle:c1-p3-c1 @atom:c1 @atom:p3 @atom:c1 - @angle:c1-p3-f @atom:c1 @atom:p3 @atom:f - @angle:c1-p3-hp @atom:c1 @atom:p3 @atom:hp - @angle:c2-p3-c2 @atom:c2 @atom:p3 @atom:c2 - @angle:c2-p3-hp @atom:c2 @atom:p3 @atom:hp - @angle:c3-p3-c3 @atom:c3 @atom:p3 @atom:c3 - @angle:c3-p3-ca @atom:c3 @atom:p3 @atom:ca - @angle:c3-p3-cl @atom:c3 @atom:p3 @atom:cl - @angle:c3-p3-f @atom:c3 @atom:p3 @atom:f - @angle:c3-p3-hp @atom:c3 @atom:p3 @atom:hp - @angle:c3-p3-n2 @atom:c3 @atom:p3 @atom:n2 - @angle:c3-p3-n3 @atom:c3 @atom:p3 @atom:n3 - @angle:c3-p3-n4 @atom:c3 @atom:p3 @atom:n4 - @angle:c3-p3-n @atom:c3 @atom:p3 @atom:n - @angle:c3-p3-na @atom:c3 @atom:p3 @atom:na - @angle:c3-p3-nh @atom:c3 @atom:p3 @atom:nh - @angle:c3-p3-no @atom:c3 @atom:p3 @atom:no - @angle:c3-p3-o @atom:c3 @atom:p3 @atom:o - @angle:c3-p3-oh @atom:c3 @atom:p3 @atom:oh - @angle:c3-p3-os @atom:c3 @atom:p3 @atom:os - @angle:c3-p3-p3 @atom:c3 @atom:p3 @atom:p3 - @angle:c3-p3-p5 @atom:c3 @atom:p3 @atom:p5 - @angle:c3-p3-s4 @atom:c3 @atom:p3 @atom:s4 - @angle:c3-p3-s6 @atom:c3 @atom:p3 @atom:s6 - @angle:c3-p3-sh @atom:c3 @atom:p3 @atom:sh - @angle:c3-p3-ss @atom:c3 @atom:p3 @atom:ss - @angle:ca-p3-ca @atom:ca @atom:p3 @atom:ca - @angle:ca-p3-hp @atom:ca @atom:p3 @atom:hp - @angle:c-p3-c3 @atom:c @atom:p3 @atom:c3 - @angle:c-p3-c @atom:c @atom:p3 @atom:c - @angle:c-p3-hp @atom:c @atom:p3 @atom:hp - @angle:cl-p3-cl @atom:cl @atom:p3 @atom:cl - @angle:cl-p3-f @atom:cl @atom:p3 @atom:f - @angle:cl-p3-hp @atom:cl @atom:p3 @atom:hp - @angle:c-p3-os @atom:c @atom:p3 @atom:os - @angle:cx-p3-hp @atom:cx @atom:p3 @atom:hp - @angle:f-p3-f @atom:f @atom:p3 @atom:f - @angle:f-p3-hp @atom:f @atom:p3 @atom:hp - @angle:f-p3-n3 @atom:f @atom:p3 @atom:n3 - @angle:f-p3-os @atom:f @atom:p3 @atom:os - @angle:f-p3-p3 @atom:f @atom:p3 @atom:p3 - @angle:hp-p3-hp @atom:hp @atom:p3 @atom:hp - @angle:hp-p3-i @atom:hp @atom:p3 @atom:i - @angle:hp-p3-n1 @atom:hp @atom:p3 @atom:n1 - @angle:hp-p3-n2 @atom:hp @atom:p3 @atom:n2 - @angle:hp-p3-n3 @atom:hp @atom:p3 @atom:n3 - @angle:hp-p3-n4 @atom:hp @atom:p3 @atom:n4 - @angle:hp-p3-n @atom:hp @atom:p3 @atom:n - @angle:hp-p3-na @atom:hp @atom:p3 @atom:na - @angle:hp-p3-nh @atom:hp @atom:p3 @atom:nh - @angle:hp-p3-no @atom:hp @atom:p3 @atom:no - @angle:hp-p3-o @atom:hp @atom:p3 @atom:o - @angle:hp-p3-oh @atom:hp @atom:p3 @atom:oh - @angle:hp-p3-os @atom:hp @atom:p3 @atom:os - @angle:hp-p3-p2 @atom:hp @atom:p3 @atom:p2 - @angle:hp-p3-p3 @atom:hp @atom:p3 @atom:p3 - @angle:hp-p3-p4 @atom:hp @atom:p3 @atom:p4 - @angle:hp-p3-p5 @atom:hp @atom:p3 @atom:p5 - @angle:hp-p3-s4 @atom:hp @atom:p3 @atom:s4 - @angle:hp-p3-s6 @atom:hp @atom:p3 @atom:s6 - @angle:hp-p3-sh @atom:hp @atom:p3 @atom:sh - @angle:hp-p3-ss @atom:hp @atom:p3 @atom:ss - @angle:i-p3-i @atom:i @atom:p3 @atom:i - @angle:n1-p3-n1 @atom:n1 @atom:p3 @atom:n1 - @angle:n2-p3-n2 @atom:n2 @atom:p3 @atom:n2 - @angle:n3-p3-n3 @atom:n3 @atom:p3 @atom:n3 - @angle:n3-p3-o @atom:n3 @atom:p3 @atom:o - @angle:n3-p3-oh @atom:n3 @atom:p3 @atom:oh - @angle:n4-p3-n4 @atom:n4 @atom:p3 @atom:n4 - @angle:na-p3-na @atom:na @atom:p3 @atom:na - @angle:nh-p3-nh @atom:nh @atom:p3 @atom:nh - @angle:n-p3-n @atom:n @atom:p3 @atom:n - @angle:n-p3-o @atom:n @atom:p3 @atom:o - @angle:no-p3-no @atom:no @atom:p3 @atom:no - @angle:oh-p3-oh @atom:oh @atom:p3 @atom:oh - @angle:o-p3-o @atom:o @atom:p3 @atom:o - @angle:o-p3-p3 @atom:o @atom:p3 @atom:p3 - @angle:o-p3-p5 @atom:o @atom:p3 @atom:p5 - @angle:o-p3-s4 @atom:o @atom:p3 @atom:s4 - @angle:o-p3-s6 @atom:o @atom:p3 @atom:s6 - @angle:os-p3-os @atom:os @atom:p3 @atom:os - @angle:p2-p3-p2 @atom:p2 @atom:p3 @atom:p2 - @angle:p3-p3-p3 @atom:p3 @atom:p3 @atom:p3 - @angle:p4-p3-p4 @atom:p4 @atom:p3 @atom:p4 - @angle:p5-p3-p5 @atom:p5 @atom:p3 @atom:p5 - @angle:s4-p3-s4 @atom:s4 @atom:p3 @atom:s4 - @angle:s6-p3-s6 @atom:s6 @atom:p3 @atom:s6 - @angle:sh-p3-sh @atom:sh @atom:p3 @atom:sh - @angle:s-p3-s @atom:s @atom:p3 @atom:s - @angle:ss-p3-ss @atom:ss @atom:p3 @atom:ss - @angle:br-p4-br @atom:br @atom:p4 @atom:br - @angle:br-p4-o @atom:br @atom:p4 @atom:o - @angle:c2-p4-c2 @atom:c2 @atom:p4 @atom:c2 - @angle:c2-p4-hp @atom:c2 @atom:p4 @atom:hp - @angle:c2-p4-o @atom:c2 @atom:p4 @atom:o - @angle:c3-p4-c3 @atom:c3 @atom:p4 @atom:c3 - @angle:c3-p4-n2 @atom:c3 @atom:p4 @atom:n2 - @angle:c3-p4-n3 @atom:c3 @atom:p4 @atom:n3 - @angle:c3-p4-n4 @atom:c3 @atom:p4 @atom:n4 - @angle:c3-p4-n @atom:c3 @atom:p4 @atom:n - @angle:c3-p4-na @atom:c3 @atom:p4 @atom:na - @angle:c3-p4-nh @atom:c3 @atom:p4 @atom:nh - @angle:c3-p4-no @atom:c3 @atom:p4 @atom:no - @angle:c3-p4-o @atom:c3 @atom:p4 @atom:o - @angle:c3-p4-oh @atom:c3 @atom:p4 @atom:oh - @angle:c3-p4-os @atom:c3 @atom:p4 @atom:os - @angle:c3-p4-p2 @atom:c3 @atom:p4 @atom:p2 - @angle:c3-p4-p3 @atom:c3 @atom:p4 @atom:p3 - @angle:c3-p4-p4 @atom:c3 @atom:p4 @atom:p4 - @angle:c3-p4-p5 @atom:c3 @atom:p4 @atom:p5 - @angle:c3-p4-sh @atom:c3 @atom:p4 @atom:sh - @angle:c3-p4-ss @atom:c3 @atom:p4 @atom:ss - @angle:ca-p4-ca @atom:ca @atom:p4 @atom:ca - @angle:ca-p4-o @atom:ca @atom:p4 @atom:o - @angle:cl-p4-cl @atom:cl @atom:p4 @atom:cl - @angle:cl-p4-o @atom:cl @atom:p4 @atom:o - @angle:hp-p4-hp @atom:hp @atom:p4 @atom:hp - @angle:hp-p4-n1 @atom:hp @atom:p4 @atom:n1 - @angle:hp-p4-o @atom:hp @atom:p4 @atom:o - @angle:hp-p4-p3 @atom:hp @atom:p4 @atom:p3 - @angle:hp-p4-s @atom:hp @atom:p4 @atom:s - @angle:i-p4-i @atom:i @atom:p4 @atom:i - @angle:i-p4-o @atom:i @atom:p4 @atom:o - @angle:n1-p4-n1 @atom:n1 @atom:p4 @atom:n1 - @angle:n1-p4-o @atom:n1 @atom:p4 @atom:o - @angle:n2-p4-n2 @atom:n2 @atom:p4 @atom:n2 - @angle:n2-p4-o @atom:n2 @atom:p4 @atom:o - @angle:n3-p4-o @atom:n3 @atom:p4 @atom:o - @angle:n4-p4-o @atom:n4 @atom:p4 @atom:o - @angle:na-p4-o @atom:na @atom:p4 @atom:o - @angle:nh-p4-nh @atom:nh @atom:p4 @atom:nh - @angle:nh-p4-o @atom:nh @atom:p4 @atom:o - @angle:n-p4-o @atom:n @atom:p4 @atom:o - @angle:no-p4-o @atom:no @atom:p4 @atom:o - @angle:oh-p4-oh @atom:oh @atom:p4 @atom:oh - @angle:o-p4-o @atom:o @atom:p4 @atom:o - @angle:o-p4-oh @atom:o @atom:p4 @atom:oh - @angle:o-p4-os @atom:o @atom:p4 @atom:os - @angle:o-p4-p2 @atom:o @atom:p4 @atom:p2 - @angle:o-p4-p3 @atom:o @atom:p4 @atom:p3 - @angle:o-p4-p4 @atom:o @atom:p4 @atom:p4 - @angle:o-p4-p5 @atom:o @atom:p4 @atom:p5 - @angle:o-p4-s4 @atom:o @atom:p4 @atom:s4 - @angle:o-p4-s6 @atom:o @atom:p4 @atom:s6 - @angle:o-p4-s @atom:o @atom:p4 @atom:s - @angle:o-p4-sh @atom:o @atom:p4 @atom:sh - @angle:os-p4-os @atom:os @atom:p4 @atom:os - @angle:o-p4-ss @atom:o @atom:p4 @atom:ss - @angle:p2-p4-p2 @atom:p2 @atom:p4 @atom:p2 - @angle:p3-p4-p3 @atom:p3 @atom:p4 @atom:p3 - @angle:p4-p4-p4 @atom:p4 @atom:p4 @atom:p4 - @angle:p5-p4-p5 @atom:p5 @atom:p4 @atom:p5 - @angle:s4-p4-s4 @atom:s4 @atom:p4 @atom:s4 - @angle:s6-p4-s6 @atom:s6 @atom:p4 @atom:s6 - @angle:sh-p4-sh @atom:sh @atom:p4 @atom:sh - @angle:s-p4-s @atom:s @atom:p4 @atom:s - @angle:ss-p4-ss @atom:ss @atom:p4 @atom:ss - @angle:br-p5-br @atom:br @atom:p5 @atom:br - @angle:br-p5-o @atom:br @atom:p5 @atom:o - @angle:br-p5-oh @atom:br @atom:p5 @atom:oh - @angle:c1-p5-c1 @atom:c1 @atom:p5 @atom:c1 - @angle:c1-p5-o @atom:c1 @atom:p5 @atom:o - @angle:c1-p5-oh @atom:c1 @atom:p5 @atom:oh - @angle:c2-p5-c2 @atom:c2 @atom:p5 @atom:c2 - @angle:c2-p5-o @atom:c2 @atom:p5 @atom:o - @angle:c2-p5-oh @atom:c2 @atom:p5 @atom:oh - @angle:c2-p5-os @atom:c2 @atom:p5 @atom:os - @angle:c3-p5-c3 @atom:c3 @atom:p5 @atom:c3 - @angle:c3-p5-hp @atom:c3 @atom:p5 @atom:hp - @angle:c3-p5-n3 @atom:c3 @atom:p5 @atom:n3 - @angle:c3-p5-o @atom:c3 @atom:p5 @atom:o - @angle:c3-p5-oh @atom:c3 @atom:p5 @atom:oh - @angle:c3-p5-os @atom:c3 @atom:p5 @atom:os - @angle:c3-p5-p4 @atom:c3 @atom:p5 @atom:p4 - @angle:c3-p5-s @atom:c3 @atom:p5 @atom:s - @angle:c3-p5-ss @atom:c3 @atom:p5 @atom:ss - @angle:ca-p5-ca @atom:ca @atom:p5 @atom:ca - @angle:ca-p5-o @atom:ca @atom:p5 @atom:o - @angle:ca-p5-oh @atom:ca @atom:p5 @atom:oh - @angle:ca-p5-os @atom:ca @atom:p5 @atom:os - @angle:c-p5-c @atom:c @atom:p5 @atom:c - @angle:cl-p5-cl @atom:cl @atom:p5 @atom:cl - @angle:cl-p5-o @atom:cl @atom:p5 @atom:o - @angle:cl-p5-oh @atom:cl @atom:p5 @atom:oh - @angle:c-p5-o @atom:c @atom:p5 @atom:o - @angle:c-p5-oh @atom:c @atom:p5 @atom:oh - @angle:f-p5-f @atom:f @atom:p5 @atom:f - @angle:f-p5-o @atom:f @atom:p5 @atom:o - @angle:f-p5-oh @atom:f @atom:p5 @atom:oh - @angle:f-p5-os @atom:f @atom:p5 @atom:os - @angle:f-p5-s @atom:f @atom:p5 @atom:s - @angle:hp-p5-hp @atom:hp @atom:p5 @atom:hp - @angle:hp-p5-n1 @atom:hp @atom:p5 @atom:n1 - @angle:hp-p5-o @atom:hp @atom:p5 @atom:o - @angle:hp-p5-oh @atom:hp @atom:p5 @atom:oh - @angle:hp-p5-s @atom:hp @atom:p5 @atom:s - @angle:i-p5-i @atom:i @atom:p5 @atom:i - @angle:i-p5-o @atom:i @atom:p5 @atom:o - @angle:i-p5-oh @atom:i @atom:p5 @atom:oh - @angle:n1-p5-n1 @atom:n1 @atom:p5 @atom:n1 - @angle:n1-p5-o @atom:n1 @atom:p5 @atom:o - @angle:n2-p5-n2 @atom:n2 @atom:p5 @atom:n2 - @angle:n2-p5-o @atom:n2 @atom:p5 @atom:o - @angle:n2-p5-oh @atom:n2 @atom:p5 @atom:oh - @angle:n3-p5-n3 @atom:n3 @atom:p5 @atom:n3 - @angle:n3-p5-nh @atom:n3 @atom:p5 @atom:nh - @angle:n3-p5-o @atom:n3 @atom:p5 @atom:o - @angle:n3-p5-oh @atom:n3 @atom:p5 @atom:oh - @angle:n3-p5-os @atom:n3 @atom:p5 @atom:os - @angle:n3-p5-s @atom:n3 @atom:p5 @atom:s - @angle:n4-p5-n4 @atom:n4 @atom:p5 @atom:n4 - @angle:n4-p5-o @atom:n4 @atom:p5 @atom:o - @angle:n4-p5-oh @atom:n4 @atom:p5 @atom:oh - @angle:n4-p5-os @atom:n4 @atom:p5 @atom:os - @angle:na-p5-na @atom:na @atom:p5 @atom:na - @angle:na-p5-o @atom:na @atom:p5 @atom:o - @angle:na-p5-oh @atom:na @atom:p5 @atom:oh - @angle:na-p5-os @atom:na @atom:p5 @atom:os - @angle:nh-p5-nh @atom:nh @atom:p5 @atom:nh - @angle:nh-p5-o @atom:nh @atom:p5 @atom:o - @angle:nh-p5-oh @atom:nh @atom:p5 @atom:oh - @angle:nh-p5-os @atom:nh @atom:p5 @atom:os - @angle:n-p5-n3 @atom:n @atom:p5 @atom:n3 - @angle:n-p5-n @atom:n @atom:p5 @atom:n - @angle:n-p5-o @atom:n @atom:p5 @atom:o - @angle:n-p5-oh @atom:n @atom:p5 @atom:oh - @angle:no-p5-no @atom:no @atom:p5 @atom:no - @angle:no-p5-o @atom:no @atom:p5 @atom:o - @angle:no-p5-oh @atom:no @atom:p5 @atom:oh - @angle:no-p5-os @atom:no @atom:p5 @atom:os - @angle:n-p5-os @atom:n @atom:p5 @atom:os - @angle:oh-p5-oh @atom:oh @atom:p5 @atom:oh - @angle:oh-p5-os @atom:oh @atom:p5 @atom:os - @angle:oh-p5-p2 @atom:oh @atom:p5 @atom:p2 - @angle:oh-p5-p3 @atom:oh @atom:p5 @atom:p3 - @angle:oh-p5-p4 @atom:oh @atom:p5 @atom:p4 - @angle:oh-p5-p5 @atom:oh @atom:p5 @atom:p5 - @angle:oh-p5-s4 @atom:oh @atom:p5 @atom:s4 - @angle:oh-p5-s6 @atom:oh @atom:p5 @atom:s6 - @angle:oh-p5-s @atom:oh @atom:p5 @atom:s - @angle:oh-p5-sh @atom:oh @atom:p5 @atom:sh - @angle:oh-p5-ss @atom:oh @atom:p5 @atom:ss - @angle:o-p5-o @atom:o @atom:p5 @atom:o - @angle:o-p5-oh @atom:o @atom:p5 @atom:oh - @angle:o-p5-os @atom:o @atom:p5 @atom:os - @angle:o-p5-p2 @atom:o @atom:p5 @atom:p2 - @angle:o-p5-p3 @atom:o @atom:p5 @atom:p3 - @angle:o-p5-p4 @atom:o @atom:p5 @atom:p4 - @angle:o-p5-p5 @atom:o @atom:p5 @atom:p5 - @angle:o-p5-s4 @atom:o @atom:p5 @atom:s4 - @angle:o-p5-s6 @atom:o @atom:p5 @atom:s6 - @angle:o-p5-s @atom:o @atom:p5 @atom:s - @angle:o-p5-sh @atom:o @atom:p5 @atom:sh - @angle:os-p5-os @atom:os @atom:p5 @atom:os - @angle:os-p5-p3 @atom:os @atom:p5 @atom:p3 - @angle:os-p5-p5 @atom:os @atom:p5 @atom:p5 - @angle:os-p5-s4 @atom:os @atom:p5 @atom:s4 - @angle:os-p5-s6 @atom:os @atom:p5 @atom:s6 - @angle:o-p5-ss @atom:o @atom:p5 @atom:ss - @angle:os-p5-s @atom:os @atom:p5 @atom:s - @angle:os-p5-sh @atom:os @atom:p5 @atom:sh - @angle:os-p5-ss @atom:os @atom:p5 @atom:ss - @angle:p2-p5-p2 @atom:p2 @atom:p5 @atom:p2 - @angle:p3-p5-p3 @atom:p3 @atom:p5 @atom:p3 - @angle:p4-p5-p4 @atom:p4 @atom:p5 @atom:p4 - @angle:p5-p5-p5 @atom:p5 @atom:p5 @atom:p5 - @angle:s6-p5-s6 @atom:s6 @atom:p5 @atom:s6 - @angle:sh-p5-sh @atom:sh @atom:p5 @atom:sh - @angle:sh-p5-ss @atom:sh @atom:p5 @atom:ss - @angle:s-p5-s @atom:s @atom:p5 @atom:s - @angle:ss-p5-ss @atom:ss @atom:p5 @atom:ss - @angle:cd-pc-n @atom:cd @atom:pc @atom:n - @angle:cd-pc-na @atom:cd @atom:pc @atom:na - @angle:cc-pd-n @atom:cc @atom:pd @atom:n - @angle:cc-pd-na @atom:cc @atom:pd @atom:na - @angle:c2-pe-ca @atom:c2 @atom:pe @atom:ca - @angle:c2-pe-ce @atom:c2 @atom:pe @atom:ce - @angle:c2-pe-cg @atom:c2 @atom:pe @atom:cg - @angle:c2-pe-n2 @atom:c2 @atom:pe @atom:n2 - @angle:c2-pe-ne @atom:c2 @atom:pe @atom:ne - @angle:c2-pe-o @atom:c2 @atom:pe @atom:o - @angle:c2-pe-p2 @atom:c2 @atom:pe @atom:p2 - @angle:c2-pe-pe @atom:c2 @atom:pe @atom:pe - @angle:c2-pe-px @atom:c2 @atom:pe @atom:px - @angle:c2-pe-py @atom:c2 @atom:pe @atom:py - @angle:c2-pe-s @atom:c2 @atom:pe @atom:s - @angle:c2-pe-sx @atom:c2 @atom:pe @atom:sx - @angle:c2-pe-sy @atom:c2 @atom:pe @atom:sy - @angle:ca-pe-n2 @atom:ca @atom:pe @atom:n2 - @angle:ca-pe-o @atom:ca @atom:pe @atom:o - @angle:ca-pe-p2 @atom:ca @atom:pe @atom:p2 - @angle:ca-pe-pf @atom:ca @atom:pe @atom:pf - @angle:ca-pe-s @atom:ca @atom:pe @atom:s - @angle:c-pe-c2 @atom:c @atom:pe @atom:c2 - @angle:ce-pe-n2 @atom:ce @atom:pe @atom:n2 - @angle:ce-pe-o @atom:ce @atom:pe @atom:o - @angle:ce-pe-p2 @atom:ce @atom:pe @atom:p2 - @angle:ce-pe-s @atom:ce @atom:pe @atom:s - @angle:cg-pe-n2 @atom:cg @atom:pe @atom:n2 - @angle:cg-pe-o @atom:cg @atom:pe @atom:o - @angle:cg-pe-p2 @atom:cg @atom:pe @atom:p2 - @angle:cg-pe-s @atom:cg @atom:pe @atom:s - @angle:n2-pe-n2 @atom:n2 @atom:pe @atom:n2 - @angle:n2-pe-ne @atom:n2 @atom:pe @atom:ne - @angle:n2-pe-o @atom:n2 @atom:pe @atom:o - @angle:n2-pe-p2 @atom:n2 @atom:pe @atom:p2 - @angle:n2-pe-pe @atom:n2 @atom:pe @atom:pe - @angle:n2-pe-px @atom:n2 @atom:pe @atom:px - @angle:n2-pe-py @atom:n2 @atom:pe @atom:py - @angle:n2-pe-s @atom:n2 @atom:pe @atom:s - @angle:n2-pe-sx @atom:n2 @atom:pe @atom:sx - @angle:n2-pe-sy @atom:n2 @atom:pe @atom:sy - @angle:ne-pe-o @atom:ne @atom:pe @atom:o - @angle:ne-pe-p2 @atom:ne @atom:pe @atom:p2 - @angle:ne-pe-s @atom:ne @atom:pe @atom:s - @angle:o-pe-o @atom:o @atom:pe @atom:o - @angle:o-pe-p2 @atom:o @atom:pe @atom:p2 - @angle:o-pe-pe @atom:o @atom:pe @atom:pe - @angle:o-pe-px @atom:o @atom:pe @atom:px - @angle:o-pe-py @atom:o @atom:pe @atom:py - @angle:o-pe-s @atom:o @atom:pe @atom:s - @angle:o-pe-sx @atom:o @atom:pe @atom:sx - @angle:o-pe-sy @atom:o @atom:pe @atom:sy - @angle:p2-pe-pe @atom:p2 @atom:pe @atom:pe - @angle:p2-pe-px @atom:p2 @atom:pe @atom:px - @angle:p2-pe-py @atom:p2 @atom:pe @atom:py - @angle:p2-pe-s @atom:p2 @atom:pe @atom:s - @angle:p2-pe-sx @atom:p2 @atom:pe @atom:sx - @angle:p2-pe-sy @atom:p2 @atom:pe @atom:sy - @angle:pe-pe-s @atom:pe @atom:pe @atom:s - @angle:px-pe-s @atom:px @atom:pe @atom:s - @angle:py-pe-s @atom:py @atom:pe @atom:s - @angle:s-pe-s @atom:s @atom:pe @atom:s - @angle:s-pe-sx @atom:s @atom:pe @atom:sx - @angle:s-pe-sy @atom:s @atom:pe @atom:sy - @angle:c2-pf-ca @atom:c2 @atom:pf @atom:ca - @angle:c2-pf-cf @atom:c2 @atom:pf @atom:cf - @angle:c2-pf-ch @atom:c2 @atom:pf @atom:ch - @angle:c2-pf-n2 @atom:c2 @atom:pf @atom:n2 - @angle:c2-pf-nf @atom:c2 @atom:pf @atom:nf - @angle:c2-pf-o @atom:c2 @atom:pf @atom:o - @angle:c2-pf-p2 @atom:c2 @atom:pf @atom:p2 - @angle:c2-pf-pf @atom:c2 @atom:pf @atom:pf - @angle:c2-pf-px @atom:c2 @atom:pf @atom:px - @angle:c2-pf-py @atom:c2 @atom:pf @atom:py - @angle:c2-pf-s @atom:c2 @atom:pf @atom:s - @angle:c2-pf-sx @atom:c2 @atom:pf @atom:sx - @angle:c2-pf-sy @atom:c2 @atom:pf @atom:sy - @angle:ca-pf-n2 @atom:ca @atom:pf @atom:n2 - @angle:ca-pf-o @atom:ca @atom:pf @atom:o - @angle:ca-pf-p2 @atom:ca @atom:pf @atom:p2 - @angle:ca-pf-pe @atom:ca @atom:pf @atom:pe - @angle:ca-pf-s @atom:ca @atom:pf @atom:s - @angle:c-pf-c2 @atom:c @atom:pf @atom:c2 - @angle:cf-pf-n2 @atom:cf @atom:pf @atom:n2 - @angle:cf-pf-o @atom:cf @atom:pf @atom:o - @angle:cf-pf-p2 @atom:cf @atom:pf @atom:p2 - @angle:cf-pf-s @atom:cf @atom:pf @atom:s - @angle:ch-pf-n2 @atom:ch @atom:pf @atom:n2 - @angle:ch-pf-o @atom:ch @atom:pf @atom:o - @angle:ch-pf-p2 @atom:ch @atom:pf @atom:p2 - @angle:ch-pf-s @atom:ch @atom:pf @atom:s - @angle:n2-pf-n2 @atom:n2 @atom:pf @atom:n2 - @angle:n2-pf-nf @atom:n2 @atom:pf @atom:nf - @angle:n2-pf-o @atom:n2 @atom:pf @atom:o - @angle:n2-pf-p2 @atom:n2 @atom:pf @atom:p2 - @angle:n2-pf-pf @atom:n2 @atom:pf @atom:pf - @angle:n2-pf-px @atom:n2 @atom:pf @atom:px - @angle:n2-pf-py @atom:n2 @atom:pf @atom:py - @angle:n2-pf-s @atom:n2 @atom:pf @atom:s - @angle:n2-pf-sx @atom:n2 @atom:pf @atom:sx - @angle:n2-pf-sy @atom:n2 @atom:pf @atom:sy - @angle:nf-pf-o @atom:nf @atom:pf @atom:o - @angle:nf-pf-p2 @atom:nf @atom:pf @atom:p2 - @angle:nf-pf-s @atom:nf @atom:pf @atom:s - @angle:o-pf-o @atom:o @atom:pf @atom:o - @angle:o-pf-p2 @atom:o @atom:pf @atom:p2 - @angle:o-pf-pf @atom:o @atom:pf @atom:pf - @angle:o-pf-px @atom:o @atom:pf @atom:px - @angle:o-pf-py @atom:o @atom:pf @atom:py - @angle:o-pf-s @atom:o @atom:pf @atom:s - @angle:o-pf-sx @atom:o @atom:pf @atom:sx - @angle:o-pf-sy @atom:o @atom:pf @atom:sy - @angle:p2-pf-pf @atom:p2 @atom:pf @atom:pf - @angle:p2-pf-px @atom:p2 @atom:pf @atom:px - @angle:p2-pf-py @atom:p2 @atom:pf @atom:py - @angle:p2-pf-s @atom:p2 @atom:pf @atom:s - @angle:p2-pf-sx @atom:p2 @atom:pf @atom:sx - @angle:p2-pf-sy @atom:p2 @atom:pf @atom:sy - @angle:pf-pf-s @atom:pf @atom:pf @atom:s - @angle:px-pf-s @atom:px @atom:pf @atom:s - @angle:py-pf-s @atom:py @atom:pf @atom:s - @angle:s-pf-s @atom:s @atom:pf @atom:s - @angle:s-pf-sx @atom:s @atom:pf @atom:sx - @angle:s-pf-sy @atom:s @atom:pf @atom:sy - @angle:c3-px-ca @atom:c3 @atom:px @atom:ca - @angle:c3-px-ce @atom:c3 @atom:px @atom:ce - @angle:c3-px-cf @atom:c3 @atom:px @atom:cf - @angle:c3-px-ne @atom:c3 @atom:px @atom:ne - @angle:c3-px-nf @atom:c3 @atom:px @atom:nf - @angle:c3-px-o @atom:c3 @atom:px @atom:o - @angle:c3-px-pe @atom:c3 @atom:px @atom:pe - @angle:c3-px-pf @atom:c3 @atom:px @atom:pf - @angle:c3-px-py @atom:c3 @atom:px @atom:py - @angle:c3-px-sx @atom:c3 @atom:px @atom:sx - @angle:c3-px-sy @atom:c3 @atom:px @atom:sy - @angle:ca-px-ca @atom:ca @atom:px @atom:ca - @angle:ca-px-o @atom:ca @atom:px @atom:o - @angle:c-px-c3 @atom:c @atom:px @atom:c3 - @angle:ce-px-ce @atom:ce @atom:px @atom:ce - @angle:ce-px-o @atom:ce @atom:px @atom:o - @angle:cf-px-cf @atom:cf @atom:px @atom:cf - @angle:cf-px-o @atom:cf @atom:px @atom:o - @angle:c-px-o @atom:c @atom:px @atom:o - @angle:ne-px-ne @atom:ne @atom:px @atom:ne - @angle:ne-px-o @atom:ne @atom:px @atom:o - @angle:nf-px-nf @atom:nf @atom:px @atom:nf - @angle:nf-px-o @atom:nf @atom:px @atom:o - @angle:o-px-pe @atom:o @atom:px @atom:pe - @angle:o-px-pf @atom:o @atom:px @atom:pf - @angle:o-px-py @atom:o @atom:px @atom:py - @angle:o-px-sx @atom:o @atom:px @atom:sx - @angle:o-px-sy @atom:o @atom:px @atom:sy - @angle:pe-px-pe @atom:pe @atom:px @atom:pe - @angle:pf-px-pf @atom:pf @atom:px @atom:pf - @angle:py-px-py @atom:py @atom:px @atom:py - @angle:sx-px-sx @atom:sx @atom:px @atom:sx - @angle:sy-px-sy @atom:sy @atom:px @atom:sy - @angle:c3-py-n4 @atom:c3 @atom:py @atom:n4 - @angle:c3-py-na @atom:c3 @atom:py @atom:na - @angle:c3-py-o @atom:c3 @atom:py @atom:o - @angle:c3-py-oh @atom:c3 @atom:py @atom:oh - @angle:c3-py-os @atom:c3 @atom:py @atom:os - @angle:c3-py-px @atom:c3 @atom:py @atom:px - @angle:c3-py-py @atom:c3 @atom:py @atom:py - @angle:c3-py-sx @atom:c3 @atom:py @atom:sx - @angle:ca-py-ca @atom:ca @atom:py @atom:ca - @angle:ca-py-o @atom:ca @atom:py @atom:o - @angle:ca-py-oh @atom:ca @atom:py @atom:oh - @angle:ca-py-os @atom:ca @atom:py @atom:os - @angle:c-py-c3 @atom:c @atom:py @atom:c3 - @angle:c-py-c @atom:c @atom:py @atom:c - @angle:ce-py-ce @atom:ce @atom:py @atom:ce - @angle:ce-py-o @atom:ce @atom:py @atom:o - @angle:ce-py-oh @atom:ce @atom:py @atom:oh - @angle:ce-py-os @atom:ce @atom:py @atom:os - @angle:cf-py-cf @atom:cf @atom:py @atom:cf - @angle:cf-py-o @atom:cf @atom:py @atom:o - @angle:cf-py-oh @atom:cf @atom:py @atom:oh - @angle:cf-py-os @atom:cf @atom:py @atom:os - @angle:c-py-o @atom:c @atom:py @atom:o - @angle:c-py-oh @atom:c @atom:py @atom:oh - @angle:c-py-os @atom:c @atom:py @atom:os - @angle:n3-py-ne @atom:n3 @atom:py @atom:ne - @angle:n4-py-o @atom:n4 @atom:py @atom:o - @angle:n4-py-py @atom:n4 @atom:py @atom:py - @angle:na-py-o @atom:na @atom:py @atom:o - @angle:na-py-py @atom:na @atom:py @atom:py - @angle:ne-py-ne @atom:ne @atom:py @atom:ne - @angle:ne-py-o @atom:ne @atom:py @atom:o - @angle:ne-py-oh @atom:ne @atom:py @atom:oh - @angle:ne-py-os @atom:ne @atom:py @atom:os - @angle:nf-py-nf @atom:nf @atom:py @atom:nf - @angle:nf-py-o @atom:nf @atom:py @atom:o - @angle:nf-py-oh @atom:nf @atom:py @atom:oh - @angle:nf-py-os @atom:nf @atom:py @atom:os - @angle:oh-py-oh @atom:oh @atom:py @atom:oh - @angle:oh-py-pe @atom:oh @atom:py @atom:pe - @angle:oh-py-pf @atom:oh @atom:py @atom:pf - @angle:oh-py-px @atom:oh @atom:py @atom:px - @angle:oh-py-py @atom:oh @atom:py @atom:py - @angle:oh-py-sx @atom:oh @atom:py @atom:sx - @angle:oh-py-sy @atom:oh @atom:py @atom:sy - @angle:o-py-oh @atom:o @atom:py @atom:oh - @angle:o-py-os @atom:o @atom:py @atom:os - @angle:o-py-pe @atom:o @atom:py @atom:pe - @angle:o-py-pf @atom:o @atom:py @atom:pf - @angle:o-py-px @atom:o @atom:py @atom:px - @angle:o-py-py @atom:o @atom:py @atom:py - @angle:os-py-os @atom:os @atom:py @atom:os - @angle:os-py-py @atom:os @atom:py @atom:py - @angle:os-py-sx @atom:os @atom:py @atom:sx - @angle:os-py-sy @atom:os @atom:py @atom:sy - @angle:o-py-sx @atom:o @atom:py @atom:sx - @angle:o-py-sy @atom:o @atom:py @atom:sy - @angle:pe-py-pe @atom:pe @atom:py @atom:pe - @angle:pf-py-pf @atom:pf @atom:py @atom:pf - @angle:py-py-py @atom:py @atom:py @atom:py - @angle:py-py-sx @atom:py @atom:py @atom:sx - @angle:sy-py-sy @atom:sy @atom:py @atom:sy - @angle:c1-s2-o @atom:c1 @atom:s2 @atom:o - @angle:c2-s2-n2 @atom:c2 @atom:s2 @atom:n2 - @angle:c2-s2-o @atom:c2 @atom:s2 @atom:o - @angle:cl-s2-n1 @atom:cl @atom:s2 @atom:n1 - @angle:f-s2-n1 @atom:f @atom:s2 @atom:n1 - @angle:n1-s2-o @atom:n1 @atom:s2 @atom:o - @angle:n2-s2-o @atom:n2 @atom:s2 @atom:o - @angle:o-s2-o @atom:o @atom:s2 @atom:o - @angle:o-s2-s @atom:o @atom:s2 @atom:s - @angle:s-s2-s @atom:s @atom:s2 @atom:s - @angle:br-s4-br @atom:br @atom:s4 @atom:br - @angle:br-s4-c3 @atom:br @atom:s4 @atom:c3 - @angle:br-s4-o @atom:br @atom:s4 @atom:o - @angle:c1-s4-c1 @atom:c1 @atom:s4 @atom:c1 - @angle:c1-s4-o @atom:c1 @atom:s4 @atom:o - @angle:c2-s4-c2 @atom:c2 @atom:s4 @atom:c2 - @angle:c2-s4-c3 @atom:c2 @atom:s4 @atom:c3 - @angle:c2-s4-o @atom:c2 @atom:s4 @atom:o - @angle:c3-s4-c3 @atom:c3 @atom:s4 @atom:c3 - @angle:c3-s4-ca @atom:c3 @atom:s4 @atom:ca - @angle:c3-s4-f @atom:c3 @atom:s4 @atom:f - @angle:c3-s4-hs @atom:c3 @atom:s4 @atom:hs - @angle:c3-s4-i @atom:c3 @atom:s4 @atom:i - @angle:c3-s4-n2 @atom:c3 @atom:s4 @atom:n2 - @angle:c3-s4-n3 @atom:c3 @atom:s4 @atom:n3 - @angle:c3-s4-n @atom:c3 @atom:s4 @atom:n - @angle:c3-s4-n4 @atom:c3 @atom:s4 @atom:n4 - @angle:c3-s4-na @atom:c3 @atom:s4 @atom:na - @angle:c3-s4-nh @atom:c3 @atom:s4 @atom:nh - @angle:c3-s4-no @atom:c3 @atom:s4 @atom:no - @angle:c3-s4-o @atom:c3 @atom:s4 @atom:o - @angle:c3-s4-oh @atom:c3 @atom:s4 @atom:oh - @angle:c3-s4-os @atom:c3 @atom:s4 @atom:os - @angle:c3-s4-p2 @atom:c3 @atom:s4 @atom:p2 - @angle:c3-s4-p3 @atom:c3 @atom:s4 @atom:p3 - @angle:c3-s4-p4 @atom:c3 @atom:s4 @atom:p4 - @angle:c3-s4-p5 @atom:c3 @atom:s4 @atom:p5 - @angle:c3-s4-s4 @atom:c3 @atom:s4 @atom:s4 - @angle:c3-s4-s @atom:c3 @atom:s4 @atom:s - @angle:c3-s4-s6 @atom:c3 @atom:s4 @atom:s6 - @angle:c3-s4-sh @atom:c3 @atom:s4 @atom:sh - @angle:c3-s4-ss @atom:c3 @atom:s4 @atom:ss - @angle:ca-s4-ca @atom:ca @atom:s4 @atom:ca - @angle:ca-s4-o @atom:ca @atom:s4 @atom:o - @angle:c-s4-c3 @atom:c @atom:s4 @atom:c3 - @angle:c-s4-c @atom:c @atom:s4 @atom:c - @angle:cl-s4-cl @atom:cl @atom:s4 @atom:cl - @angle:cl-s4-o @atom:cl @atom:s4 @atom:o - @angle:c-s4-o @atom:c @atom:s4 @atom:o - @angle:cx-s4-cx @atom:cx @atom:s4 @atom:cx - @angle:cx-s4-o @atom:cx @atom:s4 @atom:o - @angle:f-s4-f @atom:f @atom:s4 @atom:f - @angle:f-s4-o @atom:f @atom:s4 @atom:o - @angle:f-s4-s @atom:f @atom:s4 @atom:s - @angle:hs-s4-hs @atom:hs @atom:s4 @atom:hs - @angle:hs-s4-n1 @atom:hs @atom:s4 @atom:n1 - @angle:hs-s4-o @atom:hs @atom:s4 @atom:o - @angle:i-s4-i @atom:i @atom:s4 @atom:i - @angle:i-s4-o @atom:i @atom:s4 @atom:o - @angle:n1-s4-n1 @atom:n1 @atom:s4 @atom:n1 - @angle:n1-s4-o @atom:n1 @atom:s4 @atom:o - @angle:n2-s4-n2 @atom:n2 @atom:s4 @atom:n2 - @angle:n2-s4-o @atom:n2 @atom:s4 @atom:o - @angle:n3-s4-n3 @atom:n3 @atom:s4 @atom:n3 - @angle:n3-s4-o @atom:n3 @atom:s4 @atom:o - @angle:n4-s4-n4 @atom:n4 @atom:s4 @atom:n4 - @angle:n4-s4-o @atom:n4 @atom:s4 @atom:o - @angle:na-s4-na @atom:na @atom:s4 @atom:na - @angle:na-s4-o @atom:na @atom:s4 @atom:o - @angle:nh-s4-nh @atom:nh @atom:s4 @atom:nh - @angle:nh-s4-o @atom:nh @atom:s4 @atom:o - @angle:n-s4-n @atom:n @atom:s4 @atom:n - @angle:n-s4-o @atom:n @atom:s4 @atom:o - @angle:no-s4-no @atom:no @atom:s4 @atom:no - @angle:no-s4-o @atom:no @atom:s4 @atom:o - @angle:oh-s4-oh @atom:oh @atom:s4 @atom:oh - @angle:o-s4-o @atom:o @atom:s4 @atom:o - @angle:o-s4-oh @atom:o @atom:s4 @atom:oh - @angle:o-s4-os @atom:o @atom:s4 @atom:os - @angle:o-s4-p2 @atom:o @atom:s4 @atom:p2 - @angle:o-s4-p3 @atom:o @atom:s4 @atom:p3 - @angle:o-s4-p4 @atom:o @atom:s4 @atom:p4 - @angle:o-s4-p5 @atom:o @atom:s4 @atom:p5 - @angle:o-s4-s4 @atom:o @atom:s4 @atom:s4 - @angle:o-s4-s @atom:o @atom:s4 @atom:s - @angle:o-s4-s6 @atom:o @atom:s4 @atom:s6 - @angle:o-s4-sh @atom:o @atom:s4 @atom:sh - @angle:os-s4-os @atom:os @atom:s4 @atom:os - @angle:o-s4-ss @atom:o @atom:s4 @atom:ss - @angle:p2-s4-p2 @atom:p2 @atom:s4 @atom:p2 - @angle:p3-s4-p3 @atom:p3 @atom:s4 @atom:p3 - @angle:p5-s4-p5 @atom:p5 @atom:s4 @atom:p5 - @angle:s4-s4-s4 @atom:s4 @atom:s4 @atom:s4 - @angle:s4-s4-s6 @atom:s4 @atom:s4 @atom:s6 - @angle:s6-s4-s6 @atom:s6 @atom:s4 @atom:s6 - @angle:sh-s4-sh @atom:sh @atom:s4 @atom:sh - @angle:sh-s4-ss @atom:sh @atom:s4 @atom:ss - @angle:s-s4-s @atom:s @atom:s4 @atom:s - @angle:ss-s4-ss @atom:ss @atom:s4 @atom:ss - @angle:br-s6-br @atom:br @atom:s6 @atom:br - @angle:br-s6-c3 @atom:br @atom:s6 @atom:c3 - @angle:br-s6-f @atom:br @atom:s6 @atom:f - @angle:br-s6-o @atom:br @atom:s6 @atom:o - @angle:c1-s6-c1 @atom:c1 @atom:s6 @atom:c1 - @angle:c1-s6-o @atom:c1 @atom:s6 @atom:o - @angle:c2-s6-c2 @atom:c2 @atom:s6 @atom:c2 - @angle:c2-s6-c3 @atom:c2 @atom:s6 @atom:c3 - @angle:c2-s6-o @atom:c2 @atom:s6 @atom:o - @angle:c3-s6-c3 @atom:c3 @atom:s6 @atom:c3 - @angle:c3-s6-ca @atom:c3 @atom:s6 @atom:ca - @angle:c3-s6-cy @atom:c3 @atom:s6 @atom:cy - @angle:c3-s6-f @atom:c3 @atom:s6 @atom:f - @angle:c3-s6-hs @atom:c3 @atom:s6 @atom:hs - @angle:c3-s6-i @atom:c3 @atom:s6 @atom:i - @angle:c3-s6-n2 @atom:c3 @atom:s6 @atom:n2 - @angle:c3-s6-n3 @atom:c3 @atom:s6 @atom:n3 - @angle:c3-s6-n @atom:c3 @atom:s6 @atom:n - @angle:c3-s6-n4 @atom:c3 @atom:s6 @atom:n4 - @angle:c3-s6-na @atom:c3 @atom:s6 @atom:na - @angle:c3-s6-nh @atom:c3 @atom:s6 @atom:nh - @angle:c3-s6-no @atom:c3 @atom:s6 @atom:no - @angle:c3-s6-o @atom:c3 @atom:s6 @atom:o - @angle:c3-s6-oh @atom:c3 @atom:s6 @atom:oh - @angle:c3-s6-os @atom:c3 @atom:s6 @atom:os - @angle:c3-s6-p2 @atom:c3 @atom:s6 @atom:p2 - @angle:c3-s6-p3 @atom:c3 @atom:s6 @atom:p3 - @angle:c3-s6-p4 @atom:c3 @atom:s6 @atom:p4 - @angle:c3-s6-p5 @atom:c3 @atom:s6 @atom:p5 - @angle:c3-s6-s4 @atom:c3 @atom:s6 @atom:s4 - @angle:c3-s6-s @atom:c3 @atom:s6 @atom:s - @angle:c3-s6-s6 @atom:c3 @atom:s6 @atom:s6 - @angle:c3-s6-sh @atom:c3 @atom:s6 @atom:sh - @angle:c3-s6-ss @atom:c3 @atom:s6 @atom:ss - @angle:ca-s6-ca @atom:ca @atom:s6 @atom:ca - @angle:ca-s6-o @atom:ca @atom:s6 @atom:o - @angle:c-s6-c3 @atom:c @atom:s6 @atom:c3 - @angle:c-s6-c @atom:c @atom:s6 @atom:c - @angle:cc-s6-o @atom:cc @atom:s6 @atom:o - @angle:cl-s6-cl @atom:cl @atom:s6 @atom:cl - @angle:cl-s6-f @atom:cl @atom:s6 @atom:f - @angle:cl-s6-o @atom:cl @atom:s6 @atom:o - @angle:c-s6-o @atom:c @atom:s6 @atom:o - @angle:c-s6-os @atom:c @atom:s6 @atom:os - @angle:cx-s6-cx @atom:cx @atom:s6 @atom:cx - @angle:cy-s6-o @atom:cy @atom:s6 @atom:o - @angle:f-s6-f @atom:f @atom:s6 @atom:f - @angle:f-s6-o @atom:f @atom:s6 @atom:o - @angle:hs-s6-hs @atom:hs @atom:s6 @atom:hs - @angle:hs-s6-n1 @atom:hs @atom:s6 @atom:n1 - @angle:hs-s6-o @atom:hs @atom:s6 @atom:o - @angle:i-s6-i @atom:i @atom:s6 @atom:i - @angle:i-s6-o @atom:i @atom:s6 @atom:o - @angle:n1-s6-n1 @atom:n1 @atom:s6 @atom:n1 - @angle:n1-s6-o @atom:n1 @atom:s6 @atom:o - @angle:n2-s6-n2 @atom:n2 @atom:s6 @atom:n2 - @angle:n2-s6-o @atom:n2 @atom:s6 @atom:o - @angle:n2-s6-oh @atom:n2 @atom:s6 @atom:oh - @angle:n2-s6-os @atom:n2 @atom:s6 @atom:os - @angle:n3-s6-n3 @atom:n3 @atom:s6 @atom:n3 - @angle:n3-s6-o @atom:n3 @atom:s6 @atom:o - @angle:n3-s6-os @atom:n3 @atom:s6 @atom:os - @angle:n4-s6-n4 @atom:n4 @atom:s6 @atom:n4 - @angle:n4-s6-o @atom:n4 @atom:s6 @atom:o - @angle:na-s6-na @atom:na @atom:s6 @atom:na - @angle:na-s6-o @atom:na @atom:s6 @atom:o - @angle:nh-s6-nh @atom:nh @atom:s6 @atom:nh - @angle:nh-s6-o @atom:nh @atom:s6 @atom:o - @angle:n-s6-n @atom:n @atom:s6 @atom:n - @angle:n-s6-o @atom:n @atom:s6 @atom:o - @angle:no-s6-no @atom:no @atom:s6 @atom:no - @angle:no-s6-o @atom:no @atom:s6 @atom:o - @angle:n-s6-os @atom:n @atom:s6 @atom:os - @angle:oh-s6-oh @atom:oh @atom:s6 @atom:oh - @angle:oh-s6-os @atom:oh @atom:s6 @atom:os - @angle:oh-s6-p2 @atom:oh @atom:s6 @atom:p2 - @angle:o-s6-o @atom:o @atom:s6 @atom:o - @angle:o-s6-oh @atom:o @atom:s6 @atom:oh - @angle:o-s6-os @atom:o @atom:s6 @atom:os - @angle:o-s6-p2 @atom:o @atom:s6 @atom:p2 - @angle:o-s6-p3 @atom:o @atom:s6 @atom:p3 - @angle:o-s6-p4 @atom:o @atom:s6 @atom:p4 - @angle:o-s6-p5 @atom:o @atom:s6 @atom:p5 - @angle:o-s6-s4 @atom:o @atom:s6 @atom:s4 - @angle:o-s6-s @atom:o @atom:s6 @atom:s - @angle:o-s6-s6 @atom:o @atom:s6 @atom:s6 - @angle:o-s6-sh @atom:o @atom:s6 @atom:sh - @angle:os-s6-os @atom:os @atom:s6 @atom:os - @angle:o-s6-ss @atom:o @atom:s6 @atom:ss - @angle:p3-s6-p3 @atom:p3 @atom:s6 @atom:p3 - @angle:p5-s6-p5 @atom:p5 @atom:s6 @atom:p5 - @angle:s4-s6-s4 @atom:s4 @atom:s6 @atom:s4 - @angle:s4-s6-s6 @atom:s4 @atom:s6 @atom:s6 - @angle:s6-s6-s6 @atom:s6 @atom:s6 @atom:s6 - @angle:sh-s6-sh @atom:sh @atom:s6 @atom:sh - @angle:sh-s6-ss @atom:sh @atom:s6 @atom:ss - @angle:s-s6-s @atom:s @atom:s6 @atom:s - @angle:ss-s6-ss @atom:ss @atom:s6 @atom:ss - @angle:br-sh-hs @atom:br @atom:sh @atom:hs - @angle:c1-sh-hs @atom:c1 @atom:sh @atom:hs - @angle:c2-sh-hs @atom:c2 @atom:sh @atom:hs - @angle:c3-sh-hs @atom:c3 @atom:sh @atom:hs - @angle:ca-sh-hs @atom:ca @atom:sh @atom:hs - @angle:cc-sh-hs @atom:cc @atom:sh @atom:hs - @angle:c-sh-hs @atom:c @atom:sh @atom:hs - @angle:f-sh-hs @atom:f @atom:sh @atom:hs - @angle:hs-sh-hs @atom:hs @atom:sh @atom:hs - @angle:hs-sh-i @atom:hs @atom:sh @atom:i - @angle:hs-sh-n1 @atom:hs @atom:sh @atom:n1 - @angle:hs-sh-n2 @atom:hs @atom:sh @atom:n2 - @angle:hs-sh-n @atom:hs @atom:sh @atom:n - @angle:hs-sh-n3 @atom:hs @atom:sh @atom:n3 - @angle:hs-sh-n4 @atom:hs @atom:sh @atom:n4 - @angle:hs-sh-na @atom:hs @atom:sh @atom:na - @angle:hs-sh-nh @atom:hs @atom:sh @atom:nh - @angle:hs-sh-no @atom:hs @atom:sh @atom:no - @angle:hs-sh-o @atom:hs @atom:sh @atom:o - @angle:hs-sh-oh @atom:hs @atom:sh @atom:oh - @angle:hs-sh-os @atom:hs @atom:sh @atom:os - @angle:hs-sh-p2 @atom:hs @atom:sh @atom:p2 - @angle:hs-sh-p3 @atom:hs @atom:sh @atom:p3 - @angle:hs-sh-p4 @atom:hs @atom:sh @atom:p4 - @angle:hs-sh-p5 @atom:hs @atom:sh @atom:p5 - @angle:hs-sh-s @atom:hs @atom:sh @atom:s - @angle:hs-sh-s4 @atom:hs @atom:sh @atom:s4 - @angle:hs-sh-s6 @atom:hs @atom:sh @atom:s6 - @angle:hs-sh-sh @atom:hs @atom:sh @atom:sh - @angle:hs-sh-ss @atom:hs @atom:sh @atom:ss - @angle:br-ss-br @atom:br @atom:ss @atom:br - @angle:br-ss-c3 @atom:br @atom:ss @atom:c3 - @angle:c1-ss-c1 @atom:c1 @atom:ss @atom:c1 - @angle:c1-ss-c3 @atom:c1 @atom:ss @atom:c3 - @angle:c2-ss-c2 @atom:c2 @atom:ss @atom:c2 - @angle:c2-ss-c3 @atom:c2 @atom:ss @atom:c3 - @angle:c2-ss-cy @atom:c2 @atom:ss @atom:cy - @angle:c2-ss-n2 @atom:c2 @atom:ss @atom:n2 - @angle:c2-ss-na @atom:c2 @atom:ss @atom:na - @angle:c2-ss-os @atom:c2 @atom:ss @atom:os - @angle:c2-ss-ss @atom:c2 @atom:ss @atom:ss - @angle:c3-ss-c3 @atom:c3 @atom:ss @atom:c3 - @angle:c3-ss-ca @atom:c3 @atom:ss @atom:ca - @angle:c3-ss-cc @atom:c3 @atom:ss @atom:cc - @angle:c3-ss-cd @atom:c3 @atom:ss @atom:cd - @angle:c3-ss-cl @atom:c3 @atom:ss @atom:cl - @angle:c3-ss-cy @atom:c3 @atom:ss @atom:cy - @angle:c3-ss-f @atom:c3 @atom:ss @atom:f - @angle:c3-ss-i @atom:c3 @atom:ss @atom:i - @angle:c3-ss-n1 @atom:c3 @atom:ss @atom:n1 - @angle:c3-ss-n2 @atom:c3 @atom:ss @atom:n2 - @angle:c3-ss-n3 @atom:c3 @atom:ss @atom:n3 - @angle:c3-ss-n @atom:c3 @atom:ss @atom:n - @angle:c3-ss-n4 @atom:c3 @atom:ss @atom:n4 - @angle:c3-ss-na @atom:c3 @atom:ss @atom:na - @angle:c3-ss-nh @atom:c3 @atom:ss @atom:nh - @angle:c3-ss-no @atom:c3 @atom:ss @atom:no - @angle:c3-ss-o @atom:c3 @atom:ss @atom:o - @angle:c3-ss-oh @atom:c3 @atom:ss @atom:oh - @angle:c3-ss-os @atom:c3 @atom:ss @atom:os - @angle:c3-ss-p2 @atom:c3 @atom:ss @atom:p2 - @angle:c3-ss-p3 @atom:c3 @atom:ss @atom:p3 - @angle:c3-ss-p4 @atom:c3 @atom:ss @atom:p4 - @angle:c3-ss-p5 @atom:c3 @atom:ss @atom:p5 - @angle:c3-ss-s4 @atom:c3 @atom:ss @atom:s4 - @angle:c3-ss-s @atom:c3 @atom:ss @atom:s - @angle:c3-ss-s6 @atom:c3 @atom:ss @atom:s6 - @angle:c3-ss-sh @atom:c3 @atom:ss @atom:sh - @angle:c3-ss-ss @atom:c3 @atom:ss @atom:ss - @angle:ca-ss-ca @atom:ca @atom:ss @atom:ca - @angle:ca-ss-cc @atom:ca @atom:ss @atom:cc - @angle:ca-ss-cd @atom:ca @atom:ss @atom:cd - @angle:ca-ss-cl @atom:ca @atom:ss @atom:cl - @angle:ca-ss-n @atom:ca @atom:ss @atom:n - @angle:ca-ss-na @atom:ca @atom:ss @atom:na - @angle:ca-ss-nc @atom:ca @atom:ss @atom:nc - @angle:ca-ss-nd @atom:ca @atom:ss @atom:nd - @angle:ca-ss-ss @atom:ca @atom:ss @atom:ss - @angle:c-ss-c2 @atom:c @atom:ss @atom:c2 - @angle:c-ss-c3 @atom:c @atom:ss @atom:c3 - @angle:c-ss-c @atom:c @atom:ss @atom:c - @angle:c-ss-cc @atom:c @atom:ss @atom:cc - @angle:cc-ss-cc @atom:cc @atom:ss @atom:cc - @angle:cc-ss-cd @atom:cc @atom:ss @atom:cd - @angle:cc-ss-n @atom:cc @atom:ss @atom:n - @angle:cc-ss-na @atom:cc @atom:ss @atom:na - @angle:cc-ss-nc @atom:cc @atom:ss @atom:nc - @angle:cc-ss-os @atom:cc @atom:ss @atom:os - @angle:cc-ss-ss @atom:cc @atom:ss @atom:ss - @angle:cd-ss-cd @atom:cd @atom:ss @atom:cd - @angle:cd-ss-n @atom:cd @atom:ss @atom:n - @angle:cd-ss-na @atom:cd @atom:ss @atom:na - @angle:cd-ss-nd @atom:cd @atom:ss @atom:nd - @angle:cd-ss-os @atom:cd @atom:ss @atom:os - @angle:cd-ss-ss @atom:cd @atom:ss @atom:ss - @angle:cl-ss-cl @atom:cl @atom:ss @atom:cl - @angle:cx-ss-cx @atom:cx @atom:ss @atom:cx - @angle:f-ss-f @atom:f @atom:ss @atom:f - @angle:f-ss-ss @atom:f @atom:ss @atom:ss - @angle:i-ss-i @atom:i @atom:ss @atom:i - @angle:n1-ss-n1 @atom:n1 @atom:ss @atom:n1 - @angle:n2-ss-n2 @atom:n2 @atom:ss @atom:n2 - @angle:n3-ss-n3 @atom:n3 @atom:ss @atom:n3 - @angle:n4-ss-n4 @atom:n4 @atom:ss @atom:n4 - @angle:na-ss-na @atom:na @atom:ss @atom:na - @angle:nc-ss-nc @atom:nc @atom:ss @atom:nc - @angle:nd-ss-nd @atom:nd @atom:ss @atom:nd - @angle:nh-ss-nh @atom:nh @atom:ss @atom:nh - @angle:n-ss-n @atom:n @atom:ss @atom:n - @angle:no-ss-no @atom:no @atom:ss @atom:no - @angle:oh-ss-oh @atom:oh @atom:ss @atom:oh - @angle:o-ss-o @atom:o @atom:ss @atom:o - @angle:o-ss-p5 @atom:o @atom:ss @atom:p5 - @angle:o-ss-s6 @atom:o @atom:ss @atom:s6 - @angle:os-ss-os @atom:os @atom:ss @atom:os - @angle:o-ss-ss @atom:o @atom:ss @atom:ss - @angle:p2-ss-p2 @atom:p2 @atom:ss @atom:p2 - @angle:p3-ss-p3 @atom:p3 @atom:ss @atom:p3 - @angle:p5-ss-p5 @atom:p5 @atom:ss @atom:p5 - @angle:s4-ss-s4 @atom:s4 @atom:ss @atom:s4 - @angle:s4-ss-s6 @atom:s4 @atom:ss @atom:s6 - @angle:s6-ss-s6 @atom:s6 @atom:ss @atom:s6 - @angle:sh-ss-sh @atom:sh @atom:ss @atom:sh - @angle:sh-ss-ss @atom:sh @atom:ss @atom:ss - @angle:s-ss-s @atom:s @atom:ss @atom:s - @angle:ss-ss-ss @atom:ss @atom:ss @atom:ss - @angle:c3-sx-ca @atom:c3 @atom:sx @atom:ca - @angle:c3-sx-cc @atom:c3 @atom:sx @atom:cc - @angle:c3-sx-ce @atom:c3 @atom:sx @atom:ce - @angle:c3-sx-cf @atom:c3 @atom:sx @atom:cf - @angle:c3-sx-ne @atom:c3 @atom:sx @atom:ne - @angle:c3-sx-nf @atom:c3 @atom:sx @atom:nf - @angle:c3-sx-o @atom:c3 @atom:sx @atom:o - @angle:c3-sx-pe @atom:c3 @atom:sx @atom:pe - @angle:c3-sx-pf @atom:c3 @atom:sx @atom:pf - @angle:c3-sx-px @atom:c3 @atom:sx @atom:px - @angle:c3-sx-py @atom:c3 @atom:sx @atom:py - @angle:c3-sx-sx @atom:c3 @atom:sx @atom:sx - @angle:c3-sx-sy @atom:c3 @atom:sx @atom:sy - @angle:ca-sx-ca @atom:ca @atom:sx @atom:ca - @angle:ca-sx-o @atom:ca @atom:sx @atom:o - @angle:c-sx-c3 @atom:c @atom:sx @atom:c3 - @angle:c-sx-c @atom:c @atom:sx @atom:c - @angle:cc-sx-o @atom:cc @atom:sx @atom:o - @angle:ce-sx-ce @atom:ce @atom:sx @atom:ce - @angle:ce-sx-o @atom:ce @atom:sx @atom:o - @angle:cf-sx-cf @atom:cf @atom:sx @atom:cf - @angle:cf-sx-o @atom:cf @atom:sx @atom:o - @angle:c-sx-o @atom:c @atom:sx @atom:o - @angle:ne-sx-ne @atom:ne @atom:sx @atom:ne - @angle:ne-sx-o @atom:ne @atom:sx @atom:o - @angle:nf-sx-nf @atom:nf @atom:sx @atom:nf - @angle:nf-sx-o @atom:nf @atom:sx @atom:o - @angle:o-sx-pe @atom:o @atom:sx @atom:pe - @angle:o-sx-pf @atom:o @atom:sx @atom:pf - @angle:o-sx-px @atom:o @atom:sx @atom:px - @angle:o-sx-py @atom:o @atom:sx @atom:py - @angle:o-sx-sx @atom:o @atom:sx @atom:sx - @angle:o-sx-sy @atom:o @atom:sx @atom:sy - @angle:pe-sx-pe @atom:pe @atom:sx @atom:pe - @angle:pf-sx-pf @atom:pf @atom:sx @atom:pf - @angle:py-sx-py @atom:py @atom:sx @atom:py - @angle:sx-sx-sx @atom:sx @atom:sx @atom:sx - @angle:sy-sx-sy @atom:sy @atom:sx @atom:sy - @angle:c3-sy-ca @atom:c3 @atom:sy @atom:ca - @angle:c3-sy-cc @atom:c3 @atom:sy @atom:cc - @angle:c3-sy-ce @atom:c3 @atom:sy @atom:ce - @angle:c3-sy-cf @atom:c3 @atom:sy @atom:cf - @angle:c3-sy-ne @atom:c3 @atom:sy @atom:ne - @angle:c3-sy-nf @atom:c3 @atom:sy @atom:nf - @angle:c3-sy-o @atom:c3 @atom:sy @atom:o - @angle:c3-sy-pe @atom:c3 @atom:sy @atom:pe - @angle:c3-sy-pf @atom:c3 @atom:sy @atom:pf - @angle:c3-sy-px @atom:c3 @atom:sy @atom:px - @angle:c3-sy-py @atom:c3 @atom:sy @atom:py - @angle:c3-sy-sx @atom:c3 @atom:sy @atom:sx - @angle:c3-sy-sy @atom:c3 @atom:sy @atom:sy - @angle:ca-sy-ca @atom:ca @atom:sy @atom:ca - @angle:ca-sy-cc @atom:ca @atom:sy @atom:cc - @angle:ca-sy-n3 @atom:ca @atom:sy @atom:n3 - @angle:ca-sy-n @atom:ca @atom:sy @atom:n - @angle:ca-sy-ne @atom:ca @atom:sy @atom:ne - @angle:ca-sy-nh @atom:ca @atom:sy @atom:nh - @angle:ca-sy-o @atom:ca @atom:sy @atom:o - @angle:ca-sy-oh @atom:ca @atom:sy @atom:oh - @angle:ca-sy-os @atom:ca @atom:sy @atom:os - @angle:c-sy-c3 @atom:c @atom:sy @atom:c3 - @angle:c-sy-c @atom:c @atom:sy @atom:c - @angle:cc-sy-n3 @atom:cc @atom:sy @atom:n3 - @angle:cc-sy-o @atom:cc @atom:sy @atom:o - @angle:cd-sy-n3 @atom:cd @atom:sy @atom:n3 - @angle:cd-sy-nh @atom:cd @atom:sy @atom:nh - @angle:cd-sy-o @atom:cd @atom:sy @atom:o - @angle:ce-sy-ce @atom:ce @atom:sy @atom:ce - @angle:ce-sy-o @atom:ce @atom:sy @atom:o - @angle:cf-sy-cf @atom:cf @atom:sy @atom:cf - @angle:cf-sy-o @atom:cf @atom:sy @atom:o - @angle:c-sy-o @atom:c @atom:sy @atom:o - @angle:n2-sy-o @atom:n2 @atom:sy @atom:o - @angle:n3-sy-ne @atom:n3 @atom:sy @atom:ne - @angle:n3-sy-o @atom:n3 @atom:sy @atom:o - @angle:na-sy-na @atom:na @atom:sy @atom:na - @angle:nc-sy-nc @atom:nc @atom:sy @atom:nc - @angle:nd-sy-nd @atom:nd @atom:sy @atom:nd - @angle:ne-sy-ne @atom:ne @atom:sy @atom:ne - @angle:ne-sy-o @atom:ne @atom:sy @atom:o - @angle:nf-sy-nf @atom:nf @atom:sy @atom:nf - @angle:nf-sy-o @atom:nf @atom:sy @atom:o - @angle:nh-sy-o @atom:nh @atom:sy @atom:o - @angle:n-sy-o @atom:n @atom:sy @atom:o - @angle:o-sy-o @atom:o @atom:sy @atom:o - @angle:o-sy-oh @atom:o @atom:sy @atom:oh - @angle:o-sy-os @atom:o @atom:sy @atom:os - @angle:o-sy-pe @atom:o @atom:sy @atom:pe - @angle:o-sy-pf @atom:o @atom:sy @atom:pf - @angle:o-sy-px @atom:o @atom:sy @atom:px - @angle:o-sy-py @atom:o @atom:sy @atom:py - @angle:o-sy-sx @atom:o @atom:sy @atom:sx - @angle:o-sy-sy @atom:o @atom:sy @atom:sy - @angle:py-sy-py @atom:py @atom:sy @atom:py - @angle:sx-sy-sx @atom:sx @atom:sy @atom:sx - @angle:sy-sy-sy @atom:sy @atom:sy @atom:sy - @angle:c2-c1-cf @atom:c2 @atom:c1 @atom:cf - @angle:c3-c1-ch @atom:c3 @atom:c1 @atom:ch - @angle:nf-c1-s @atom:nf @atom:c1 @atom:s - @angle:br-c2-cf @atom:br @atom:c2 @atom:cf - @angle:cd-c2-h4 @atom:cd @atom:c2 @atom:h4 - @angle:cd-c2-nh @atom:cd @atom:c2 @atom:nh - @angle:cd-c2-o @atom:cd @atom:c2 @atom:o - @angle:cf-c2-cl @atom:cf @atom:c2 @atom:cl - @angle:cf-c2-h4 @atom:cf @atom:c2 @atom:h4 - @angle:cf-c2-na @atom:cf @atom:c2 @atom:na - @angle:cf-c2-nh @atom:cf @atom:c2 @atom:nh - @angle:cf-c2-no @atom:cf @atom:c2 @atom:no - @angle:cf-c2-o @atom:cf @atom:c2 @atom:o - @angle:cf-c2-oh @atom:cf @atom:c2 @atom:oh - @angle:cf-c2-os @atom:cf @atom:c2 @atom:os - @angle:h4-c2-nf @atom:h4 @atom:c2 @atom:nf - @angle:h5-c2-nf @atom:h5 @atom:c2 @atom:nf - @angle:nf-c2-os @atom:nf @atom:c2 @atom:os - @angle:nf-c2-ss @atom:nf @atom:c2 @atom:ss - @angle:n-c2-nf @atom:n @atom:c2 @atom:nf - @angle:ca-c3-cf @atom:ca @atom:c3 @atom:cf - @angle:cd-c3-cx @atom:cd @atom:c3 @atom:cx - @angle:c-c3-cf @atom:c @atom:c3 @atom:cf - @angle:cd-c3-hx @atom:cd @atom:c3 @atom:hx - @angle:cd-c3-n2 @atom:cd @atom:c3 @atom:n2 - @angle:cd-c3-n4 @atom:cd @atom:c3 @atom:n4 - @angle:cd-c3-na @atom:cd @atom:c3 @atom:na - @angle:cd-c3-p5 @atom:cd @atom:c3 @atom:p5 - @angle:cf-c3-cf @atom:cf @atom:c3 @atom:cf - @angle:cf-c3-n @atom:cf @atom:c3 @atom:n - @angle:cf-c3-oh @atom:cf @atom:c3 @atom:oh - @angle:cf-c3-os @atom:cf @atom:c3 @atom:os - @angle:cf-c3-ss @atom:cf @atom:c3 @atom:ss - @angle:cd-ca-cq @atom:cd @atom:ca @atom:cq - @angle:cf-ca-na @atom:cf @atom:ca @atom:na - @angle:ch-ca-cq @atom:ch @atom:ca @atom:cq - @angle:cl-ca-cq @atom:cl @atom:ca @atom:cq - @angle:cq-ca-f @atom:cq @atom:ca @atom:f - @angle:cq-ca-h4 @atom:cq @atom:ca @atom:h4 - @angle:cq-ca-na @atom:cq @atom:ca @atom:na - @angle:cq-ca-nb @atom:cq @atom:ca @atom:nb - @angle:cq-ca-nh @atom:cq @atom:ca @atom:nh - @angle:cq-ca-oh @atom:cq @atom:ca @atom:oh - @angle:cq-ca-ss @atom:cq @atom:ca @atom:ss - @angle:ca-c-nf @atom:ca @atom:c @atom:nf - @angle:br-cd-c @atom:br @atom:cd @atom:c - @angle:br-cd-cd @atom:br @atom:cd @atom:cd - @angle:br-cd-cc @atom:br @atom:cd @atom:cc - @angle:br-cd-na @atom:br @atom:cd @atom:na - @angle:ca-cd-cf @atom:ca @atom:cd @atom:cf - @angle:ca-cd-nh @atom:ca @atom:cd @atom:nh - @angle:cd-c-cf @atom:cd @atom:c @atom:cf - @angle:cd-cd-f @atom:cd @atom:cd @atom:f - @angle:c-cd-ch @atom:c @atom:cd @atom:ch - @angle:cd-cd-sy @atom:cd @atom:cd @atom:sy - @angle:cc-cd-f @atom:cc @atom:cd @atom:f - @angle:cc-cd-no @atom:cc @atom:cd @atom:no - @angle:c-cd-f @atom:c @atom:cd @atom:f - @angle:ch-cd-na @atom:ch @atom:cd @atom:na - @angle:ch-cd-ss @atom:ch @atom:cd @atom:ss - @angle:cd-c-h4 @atom:cd @atom:c @atom:h4 - @angle:cl-cd-na @atom:cl @atom:cd @atom:na - @angle:cl-cd-ss @atom:cl @atom:cd @atom:ss - @angle:c-cd-nf @atom:c @atom:cd @atom:nf - @angle:cd-c-s @atom:cd @atom:c @atom:s - @angle:cd-c-ss @atom:cd @atom:c @atom:ss - @angle:cx-cd-nc @atom:cx @atom:cd @atom:nc - @angle:cx-cd-os @atom:cx @atom:cd @atom:os - @angle:cc-c-cx @atom:cc @atom:c @atom:cx - @angle:cc-c-nc @atom:cc @atom:c @atom:nc - @angle:cf-c-cx @atom:cf @atom:c @atom:cx - @angle:cf-c-h4 @atom:cf @atom:c @atom:h4 - @angle:cf-c-ss @atom:cf @atom:c @atom:ss - @angle:na-cd-no @atom:na @atom:cd @atom:no - @angle:na-cd-oh @atom:na @atom:cd @atom:oh - @angle:na-cd-sx @atom:na @atom:cd @atom:sx - @angle:na-cd-sy @atom:na @atom:cd @atom:sy - @angle:nd-cd-no @atom:nd @atom:cd @atom:no - @angle:nc-cd-nc @atom:nc @atom:cd @atom:nc - @angle:nc-cd-nf @atom:nc @atom:cd @atom:nf - @angle:nc-cd-no @atom:nc @atom:cd @atom:no - @angle:nc-cd-sh @atom:nc @atom:cd @atom:sh - @angle:nc-cd-sx @atom:nc @atom:cd @atom:sx - @angle:nc-cd-sy @atom:nc @atom:cd @atom:sy - @angle:nf-cd-ss @atom:nf @atom:cd @atom:ss - @angle:n-cd-n2 @atom:n @atom:cd @atom:n2 - @angle:no-cd-os @atom:no @atom:cd @atom:os - @angle:no-cd-ss @atom:no @atom:cd @atom:ss - @angle:ca-cc-cf @atom:ca @atom:cc @atom:cf - @angle:ca-cc-na @atom:ca @atom:cc @atom:na - @angle:cd-cc-cg @atom:cd @atom:cc @atom:cg - @angle:cd-cc-cy @atom:cd @atom:cc @atom:cy - @angle:cd-cc-nd @atom:cd @atom:cc @atom:nd - @angle:cc-cc-cy @atom:cc @atom:cc @atom:cy - @angle:cf-cc-nc @atom:cf @atom:cc @atom:nc - @angle:c-cc-h4 @atom:c @atom:cc @atom:h4 - @angle:na-cc-nh @atom:na @atom:cc @atom:nh - @angle:na-cc-ss @atom:na @atom:cc @atom:ss - @angle:nc-cc-nc @atom:nc @atom:cc @atom:nc - @angle:oh-cc-os @atom:oh @atom:cc @atom:os - @angle:c2-cf-cl @atom:c2 @atom:cf @atom:cl - @angle:c2-cf-h4 @atom:c2 @atom:cf @atom:h4 - @angle:c2-cf-n1 @atom:c2 @atom:cf @atom:n1 - @angle:c2-cf-na @atom:c2 @atom:cf @atom:na - @angle:c2-cf-oh @atom:c2 @atom:cf @atom:oh - @angle:c3-cf-ch @atom:c3 @atom:cf @atom:ch - @angle:c3-cf-ne @atom:c3 @atom:cf @atom:ne - @angle:c3-cf-nh @atom:c3 @atom:cf @atom:nh - @angle:ca-cf-cf @atom:ca @atom:cf @atom:cf - @angle:ca-cf-cl @atom:ca @atom:cf @atom:cl - @angle:ca-cf-h4 @atom:ca @atom:cf @atom:h4 - @angle:ca-cf-nh @atom:ca @atom:cf @atom:nh - @angle:ca-cf-os @atom:ca @atom:cf @atom:os - @angle:ca-cf-ss @atom:ca @atom:cf @atom:ss - @angle:c-cf-ca @atom:c @atom:cf @atom:ca - @angle:cd-cf-cc @atom:cd @atom:cf @atom:cc - @angle:c-cf-cf @atom:c @atom:cf @atom:cf - @angle:c-cf-ch @atom:c @atom:cf @atom:ch - @angle:cd-cf-h4 @atom:cd @atom:cf @atom:h4 - @angle:c-cf-cl @atom:c @atom:cf @atom:cl - @angle:cd-cf-nh @atom:cd @atom:cf @atom:nh - @angle:c-cf-cy @atom:c @atom:cf @atom:cy - @angle:cf-cf-cl @atom:cf @atom:cf @atom:cl - @angle:cf-cf-oh @atom:cf @atom:cf @atom:oh - @angle:ce-cf-cy @atom:ce @atom:cf @atom:cy - @angle:ce-cf-h4 @atom:ce @atom:cf @atom:h4 - @angle:ce-cf-n1 @atom:ce @atom:cf @atom:n1 - @angle:ce-cf-nh @atom:ce @atom:cf @atom:nh - @angle:ch-cf-n2 @atom:ch @atom:cf @atom:n2 - @angle:c-cf-oh @atom:c @atom:cf @atom:oh - @angle:c-cf-os @atom:c @atom:cf @atom:os - @angle:h4-cf-n1 @atom:h4 @atom:cf @atom:n1 - @angle:h4-cf-nf @atom:h4 @atom:cf @atom:nf - @angle:n2-cf-os @atom:n2 @atom:cf @atom:os - @angle:n2-cf-ss @atom:n2 @atom:cf @atom:ss - @angle:nf-cf-nh @atom:nf @atom:cf @atom:nh - @angle:ne-cf-nh @atom:ne @atom:cf @atom:nh - @angle:ca-ce-cd @atom:ca @atom:ce @atom:cd - @angle:c-ce-cc @atom:c @atom:ce @atom:cc - @angle:c-ce-n2 @atom:c @atom:ce @atom:n2 - @angle:h4-ce-nf @atom:h4 @atom:ce @atom:nf - @angle:c1-ch-cd @atom:c1 @atom:ch @atom:cd - @angle:ch-cg-cg @atom:ch @atom:cg @atom:cg - @angle:n-c-nf @atom:n @atom:c @atom:nf - @angle:ca-cq-na @atom:ca @atom:cq @atom:na - @angle:nb-cq-nb @atom:nb @atom:cq @atom:nb - @angle:cd-cx-hc @atom:cd @atom:cx @atom:hc - @angle:cf-cy-h2 @atom:cf @atom:cy @atom:h2 - @angle:cf-cy-n @atom:cf @atom:cy @atom:n - @angle:cf-cy-ss @atom:cf @atom:cy @atom:ss - @angle:cd-n2-na @atom:cd @atom:n2 @atom:na - @angle:cd-n2-nh @atom:cd @atom:n2 @atom:nh - @angle:c3-n4-cd @atom:c3 @atom:n4 @atom:cd - @angle:c3-na-cq @atom:c3 @atom:na @atom:cq - @angle:ca-na-cq @atom:ca @atom:na @atom:cq - @angle:cd-na-cf @atom:cd @atom:na @atom:cf - @angle:cq-nb-nb @atom:cq @atom:nb @atom:nb - @angle:c-n-cf @atom:c @atom:n @atom:cf - @angle:ca-nc-nd @atom:ca @atom:nc @atom:nd - @angle:c2-nf-ch @atom:c2 @atom:nf @atom:ch - @angle:c-nf-sy @atom:c @atom:nf @atom:sy - @angle:c3-nh-ce @atom:c3 @atom:nh @atom:ce - @angle:cd-nh-n2 @atom:cd @atom:nh @atom:n2 - @angle:cd-nh-sy @atom:cd @atom:nh @atom:sy - @angle:cf-nh-sy @atom:cf @atom:nh @atom:sy - @angle:hn-n-nd @atom:hn @atom:n @atom:nd - @angle:cd-no-o @atom:cd @atom:no @atom:o - @angle:n3-py-nf @atom:n3 @atom:py @atom:nf - @angle:cd-s6-o @atom:cd @atom:s6 @atom:o - @angle:cd-sh-hs @atom:cd @atom:sh @atom:hs - @angle:c-ss-cd @atom:c @atom:ss @atom:cd - @angle:c3-sx-cd @atom:c3 @atom:sx @atom:cd - @angle:cd-sx-o @atom:cd @atom:sx @atom:o - @angle:c3-sy-cd @atom:c3 @atom:sy @atom:cd - @angle:ca-sy-cd @atom:ca @atom:sy @atom:cd - @angle:ca-sy-nf @atom:ca @atom:sy @atom:nf - @angle:cc-sy-nh @atom:cc @atom:sy @atom:nh - @angle:n3-sy-nf @atom:n3 @atom:sy @atom:nf - @angle:cl-py-ne @atom:cl @atom:py @atom:ne - @angle:ce-ce-nh @atom:ce @atom:ce @atom:nh - @angle:cp-ca-os @atom:cp @atom:ca @atom:os - @angle:ca-cc-ca @atom:ca @atom:cc @atom:ca - @angle:h1-c3-i @atom:h1 @atom:c3 @atom:i - @angle:h4-c2-h4 @atom:h4 @atom:c2 @atom:h4 - @angle:c-ss-ss @atom:c @atom:ss @atom:ss - @angle:f-py-ne @atom:f @atom:py @atom:ne - @angle:ca-nh-ce @atom:ca @atom:nh @atom:ce - @angle:ce-cx-cx @atom:ce @atom:cx @atom:cx - @angle:py-ne-py @atom:py @atom:ne @atom:py - @angle:c-cd-ss @atom:c @atom:cd @atom:ss - @angle:s-p5-ss @atom:s @atom:p5 @atom:ss - @angle:cx-c3-nh @atom:cx @atom:c3 @atom:nh - @angle:cc-cc-cl @atom:cc @atom:cc @atom:cl - @angle:cd-na-cx @atom:cd @atom:na @atom:cx - @angle:h1-cy-nh @atom:h1 @atom:cy @atom:nh - @angle:h5-c-os @atom:h5 @atom:c @atom:os - @angle:c2-c3-n4 @atom:c2 @atom:c3 @atom:n4 - @angle:c2-cx-c3 @atom:c2 @atom:cx @atom:c3 - @angle:c3-c2-cx @atom:c3 @atom:c2 @atom:cx - @angle:br-cx-cx @atom:br @atom:cx @atom:cx - @angle:cc-cf-ch @atom:cc @atom:cf @atom:ch - @angle:c3-c3-sx @atom:c3 @atom:c3 @atom:sx - @angle:ca-cy-hc @atom:ca @atom:cy @atom:hc - @angle:cx-c1-n1 @atom:cx @atom:c1 @atom:n1 - @angle:cl-py-cl @atom:cl @atom:py @atom:cl - @angle:c2-ce-cx @atom:c2 @atom:ce @atom:cx - @angle:c3-c-cx @atom:c3 @atom:c @atom:cx - @angle:cf-cc-os @atom:cf @atom:cc @atom:os - @angle:cd-cd-cl @atom:cd @atom:cd @atom:cl - @angle:c3-py-ca @atom:c3 @atom:py @atom:ca - @angle:c3-c3-py @atom:c3 @atom:c3 @atom:py - @angle:c3-py-s @atom:c3 @atom:py @atom:s - @angle:ca-c-cx @atom:ca @atom:c @atom:cx - @angle:ce-ce-os @atom:ce @atom:ce @atom:os - @angle:c3-n4-cx @atom:c3 @atom:n4 @atom:cx - @angle:h4-ce-sy @atom:h4 @atom:ce @atom:sy - @angle:hx-cy-n4 @atom:hx @atom:cy @atom:n4 - @angle:cy-no-o @atom:cy @atom:no @atom:o - @angle:cc-cd-cx @atom:cc @atom:cd @atom:cx - @angle:ca-nb-na @atom:ca @atom:nb @atom:na - @angle:cl-c3-cy @atom:cl @atom:c3 @atom:cy - @angle:f-c2-h4 @atom:f @atom:c2 @atom:h4 - @angle:ca-py-s @atom:ca @atom:py @atom:s - @angle:cl-c3-cx @atom:cl @atom:c3 @atom:cx - @angle:ca-nh-cy @atom:ca @atom:nh @atom:cy - @angle:cy-cy-no @atom:cy @atom:cy @atom:no - @angle:ce-n1-n1 @atom:ce @atom:n1 @atom:n1 - @angle:cy-cy-hx @atom:cy @atom:cy @atom:hx - @angle:ce-n-hn @atom:ce @atom:n @atom:hn - @angle:c3-cx-cu @atom:c3 @atom:cx @atom:cu - @angle:cf-cf-ne @atom:cf @atom:cf @atom:ne - @angle:f-p5-na @atom:f @atom:p5 @atom:na - @angle:h4-ce-nh @atom:h4 @atom:ce @atom:nh - @angle:ne-c-s @atom:ne @atom:c @atom:s - @angle:ca-os-py @atom:ca @atom:os @atom:py - @angle:cf-ce-cl @atom:cf @atom:ce @atom:cl - @angle:cy-cy-n4 @atom:cy @atom:cy @atom:n4 - @angle:na-cc-sh @atom:na @atom:cc @atom:sh - @angle:nb-na-o @atom:nb @atom:na @atom:o - @angle:c-cx-n3 @atom:c @atom:cx @atom:n3 - @angle:cd-cy-hc @atom:cd @atom:cy @atom:hc - @angle:f-c3-no @atom:f @atom:c3 @atom:no - @angle:ce-cd-na @atom:ce @atom:cd @atom:na - @angle:cq-cp-cq @atom:cq @atom:cp @atom:cq - @angle:os-py-s @atom:os @atom:py @atom:s - @angle:c-c3-cy @atom:c @atom:c3 @atom:cy - @angle:cy-c2-ha @atom:cy @atom:c2 @atom:ha - @angle:cp-cq-cp @atom:cp @atom:cq @atom:cp - @angle:cx-cu-cx @atom:cx @atom:cu @atom:cx - @angle:cu-c2-ha @atom:cu @atom:c2 @atom:ha - @angle:cd-ce-cg @atom:cd @atom:ce @atom:cg - @angle:cf-ne-ne @atom:cf @atom:ne @atom:ne - @angle:c3-c2-no @atom:c3 @atom:c2 @atom:no - @angle:f-cy-f @atom:f @atom:cy @atom:f - @angle:c2-cy-hc @atom:c2 @atom:cy @atom:hc - @angle:c3-c2-cy @atom:c3 @atom:c2 @atom:cy - @angle:c-ce-h4 @atom:c @atom:ce @atom:h4 - @angle:cf-cc-n @atom:cf @atom:cc @atom:n - @angle:cd-cc-i @atom:cd @atom:cc @atom:i - @angle:ce-cf-cl @atom:ce @atom:cf @atom:cl - @angle:cl-c3-p5 @atom:cl @atom:c3 @atom:p5 - @angle:c2-c3-no @atom:c2 @atom:c3 @atom:no - @angle:ce-nf-nf @atom:ce @atom:nf @atom:nf - @angle:c1-c3-cx @atom:c1 @atom:c3 @atom:cx - @angle:ce-c3-h2 @atom:ce @atom:c3 @atom:h2 - @angle:na-cd-na @atom:na @atom:cd @atom:na - @angle:cx-cx-n4 @atom:cx @atom:cx @atom:n4 - @angle:c1-cx-hc @atom:c1 @atom:cx @atom:hc - @angle:cg-ca-nb @atom:cg @atom:ca @atom:nb - @angle:ce-c2-f @atom:ce @atom:c2 @atom:f - @angle:cp-ca-cq @atom:cp @atom:ca @atom:cq - @angle:cl-py-nf @atom:cl @atom:py @atom:nf - @angle:ca-c3-cy @atom:ca @atom:c3 @atom:cy - @angle:ch-cd-nd @atom:ch @atom:cd @atom:nd - @angle:h1-cy-ss @atom:h1 @atom:cy @atom:ss - @angle:h5-cc-n2 @atom:h5 @atom:cc @atom:n2 - @angle:cc-na-cy @atom:cc @atom:na @atom:cy - @angle:c-c3-no @atom:c @atom:c3 @atom:no - @angle:c3-py-c3 @atom:c3 @atom:py @atom:c3 - @angle:hx-c3-n3 @atom:hx @atom:c3 @atom:n3 - @angle:cf-cf-nh @atom:cf @atom:cf @atom:nh - @angle:c3-n3-py @atom:c3 @atom:n3 @atom:py - @angle:h5-c2-os @atom:h5 @atom:c2 @atom:os - @angle:cc-c3-ce @atom:cc @atom:c3 @atom:ce - @angle:n4-c3-p5 @atom:n4 @atom:c3 @atom:p5 - @angle:ne-cd-ss @atom:ne @atom:cd @atom:ss - @angle:na-cd-ne @atom:na @atom:cd @atom:ne - @angle:cl-c3-h3 @atom:cl @atom:c3 @atom:h3 - @angle:h5-c-s @atom:h5 @atom:c @atom:s - @angle:cf-ce-ss @atom:cf @atom:ce @atom:ss - @angle:c3-c2-f @atom:c3 @atom:c2 @atom:f - @angle:h4-c2-oh @atom:h4 @atom:c2 @atom:oh - @angle:ne-ce-nf @atom:ne @atom:ce @atom:nf - @angle:cc-n-cd @atom:cc @atom:n @atom:cd - @angle:f-py-f @atom:f @atom:py @atom:f - @angle:n-cc-os @atom:n @atom:cc @atom:os - @angle:cq-cp-nb @atom:cq @atom:cp @atom:nb - @angle:c-c-s @atom:c @atom:c @atom:s - @angle:cf-ce-os @atom:cf @atom:ce @atom:os - @angle:br-ce-c2 @atom:br @atom:ce @atom:c2 - @angle:cp-nb-na @atom:cp @atom:nb @atom:na - @angle:n-s6-oh @atom:n @atom:s6 @atom:oh - @angle:cd-c3-h2 @atom:cd @atom:c3 @atom:h2 - @angle:nb-ca-sy @atom:nb @atom:ca @atom:sy - @angle:na-sy-o @atom:na @atom:sy @atom:o - @angle:hx-cx-hx @atom:hx @atom:cx @atom:hx - @angle:cd-cf-ne @atom:cd @atom:cf @atom:ne - @angle:h5-c-oh @atom:h5 @atom:c @atom:oh - @angle:cy-n-cy @atom:cy @atom:n @atom:cy - @angle:br-c3-no @atom:br @atom:c3 @atom:no - @angle:c2-ss-s4 @atom:c2 @atom:ss @atom:s4 - @angle:c3-nh-o @atom:c3 @atom:nh @atom:o - @angle:br-cc-ss @atom:br @atom:cc @atom:ss - @angle:c-ce-ss @atom:c @atom:ce @atom:ss - @angle:c3-n-n3 @atom:c3 @atom:n @atom:n3 - @angle:h5-ca-na @atom:h5 @atom:ca @atom:na - @angle:n2-nh-oh @atom:n2 @atom:nh @atom:oh - @angle:c2-c3-p5 @atom:c2 @atom:c3 @atom:p5 - @angle:c3-cx-nh @atom:c3 @atom:cx @atom:nh - @angle:c2-cc-ss @atom:c2 @atom:cc @atom:ss - @angle:c-ca-na @atom:c @atom:ca @atom:na - @angle:cl-c2-n2 @atom:cl @atom:c2 @atom:n2 - @angle:n2-s4-ne @atom:n2 @atom:s4 @atom:ne - @angle:nc-c-s @atom:nc @atom:c @atom:s - @angle:o-sy-ss @atom:o @atom:sy @atom:ss - @angle:c2-ce-ss @atom:c2 @atom:ce @atom:ss - @angle:c3-cx-ca @atom:c3 @atom:cx @atom:ca - @angle:cc-cc-nf @atom:cc @atom:cc @atom:nf - @angle:ca-nd-cd @atom:ca @atom:nd @atom:cd - @angle:cc-n2-oh @atom:cc @atom:n2 @atom:oh - @angle:ca-os-sy @atom:ca @atom:os @atom:sy - @angle:hx-c3-p5 @atom:hx @atom:c3 @atom:p5 - @angle:ca-ce-n @atom:ca @atom:ce @atom:n - @angle:h4-ce-sx @atom:h4 @atom:ce @atom:sx - @angle:c3-ce-ne @atom:c3 @atom:ce @atom:ne - @angle:c1-n1-ce @atom:c1 @atom:n1 @atom:ce - @angle:c3-n2-cd @atom:c3 @atom:n2 @atom:cd - @angle:cc-c3-h2 @atom:cc @atom:c3 @atom:h2 - @angle:ca-ce-cg @atom:ca @atom:ce @atom:cg - @angle:c2-cc-na @atom:c2 @atom:cc @atom:na - @angle:ca-c3-s4 @atom:ca @atom:c3 @atom:s4 - @angle:n2-cf-nf @atom:n2 @atom:cf @atom:nf - @angle:ce-cf-ss @atom:ce @atom:cf @atom:ss - @angle:c3-cx-ss @atom:c3 @atom:cx @atom:ss - @angle:nh-ce-nh @atom:nh @atom:ce @atom:nh - @angle:cd-c-ne @atom:cd @atom:c @atom:ne - @angle:na-c3-ss @atom:na @atom:c3 @atom:ss - @angle:cf-cf-os @atom:cf @atom:cf @atom:os - @angle:cx-c3-h2 @atom:cx @atom:c3 @atom:h2 - @angle:cv-ss-cy @atom:cv @atom:ss @atom:cy - @angle:ss-cy-ss @atom:ss @atom:cy @atom:ss - @angle:ce-cx-os @atom:ce @atom:cx @atom:os - @angle:nb-ca-ne @atom:nb @atom:ca @atom:ne - @angle:br-ca-nb @atom:br @atom:ca @atom:nb - @angle:c3-nh-os @atom:c3 @atom:nh @atom:os - @angle:c2-nh-p5 @atom:c2 @atom:nh @atom:p5 - @angle:br-ca-cp @atom:br @atom:ca @atom:cp - @angle:cc-ce-cc @atom:cc @atom:ce @atom:cc - @angle:c3-nh-s6 @atom:c3 @atom:nh @atom:s6 - @angle:cx-c3-na @atom:cx @atom:c3 @atom:na - @angle:ca-os-p3 @atom:ca @atom:os @atom:p3 - @angle:ce-cf-sy @atom:ce @atom:cf @atom:sy - @angle:ca-n2-n1 @atom:ca @atom:n2 @atom:n1 - @angle:cd-cd-no @atom:cd @atom:cd @atom:no - @angle:na-n2-os @atom:na @atom:n2 @atom:os - @angle:ce-c3-f @atom:ce @atom:c3 @atom:f - @angle:cx-cc-na @atom:cx @atom:cc @atom:na - @angle:n-n2-na @atom:n @atom:n2 @atom:na - @angle:c3-cf-cc @atom:c3 @atom:cf @atom:cc - @angle:ca-na-cy @atom:ca @atom:na @atom:cy - @angle:h1-c3-py @atom:h1 @atom:c3 @atom:py - @angle:cy-s6-cy @atom:cy @atom:s6 @atom:cy - @angle:ce-ce-s4 @atom:ce @atom:ce @atom:s4 - @angle:c3-p3-cy @atom:c3 @atom:p3 @atom:cy - @angle:h2-cx-os @atom:h2 @atom:cx @atom:os - @angle:c-c-ce @atom:c @atom:c @atom:ce - @angle:ce-cy-h1 @atom:ce @atom:cy @atom:h1 - @angle:cx-c3-ss @atom:cx @atom:c3 @atom:ss - @angle:cg-ce-ss @atom:cg @atom:ce @atom:ss - @angle:br-cy-cy @atom:br @atom:cy @atom:cy - @angle:c-cy-cl @atom:c @atom:cy @atom:cl - @angle:c-cx-n @atom:c @atom:cx @atom:n - @angle:br-c3-f @atom:br @atom:c3 @atom:f - @angle:c3-n4-cy @atom:c3 @atom:n4 @atom:cy - @angle:ce-cv-ss @atom:ce @atom:cv @atom:ss - @angle:cc-cd-i @atom:cc @atom:cd @atom:i - @angle:c2-ss-ca @atom:c2 @atom:ss @atom:ca - @angle:c-cx-ce @atom:c @atom:cx @atom:ce - @angle:cy-nh-cy @atom:cy @atom:nh @atom:cy - @angle:cx-c-h4 @atom:cx @atom:c @atom:h4 - @angle:c-n4-c3 @atom:c @atom:n4 @atom:c3 - @angle:f-cy-py @atom:f @atom:cy @atom:py - @angle:n2-c3-ss @atom:n2 @atom:c3 @atom:ss - @angle:c3-ss-cf @atom:c3 @atom:ss @atom:cf - @angle:ce-cy-hc @atom:ce @atom:cy @atom:hc - @angle:br-cc-nc @atom:br @atom:cc @atom:nc - @angle:h3-c3-n @atom:h3 @atom:c3 @atom:n - @angle:ca-ne-cd @atom:ca @atom:ne @atom:cd - @angle:cx-n-cy @atom:cx @atom:n @atom:cy - @angle:cl-c3-s4 @atom:cl @atom:c3 @atom:s4 - @angle:cp-cq-nb @atom:cp @atom:cq @atom:nb - @angle:cc-cd-o @atom:cc @atom:cd @atom:o - @angle:hx-cy-hx @atom:hx @atom:cy @atom:hx - @angle:cc-na-sy @atom:cc @atom:na @atom:sy - @angle:h1-cy-na @atom:h1 @atom:cy @atom:na - @angle:h4-cf-sy @atom:h4 @atom:cf @atom:sy - @angle:c-p5-c3 @atom:c @atom:p5 @atom:c3 - @angle:ca-c-nc @atom:ca @atom:c @atom:nc - @angle:c3-os-sy @atom:c3 @atom:os @atom:sy - @angle:cd-ne-sy @atom:cd @atom:ne @atom:sy - @angle:cx-ca-nb @atom:cx @atom:ca @atom:nb - @angle:nc-ss-ss @atom:nc @atom:ss @atom:ss - @angle:hp-p5-os @atom:hp @atom:p5 @atom:os - @angle:ca-n-oh @atom:ca @atom:n @atom:oh - @angle:c3-s6-ne @atom:c3 @atom:s6 @atom:ne - @angle:c1-cx-h1 @atom:c1 @atom:cx @atom:h1 - @angle:na-c3-oh @atom:na @atom:c3 @atom:oh - @angle:n-nc-nd @atom:n @atom:nc @atom:nd - @angle:c3-na-nb @atom:c3 @atom:na @atom:nb - @angle:ne-c-os @atom:ne @atom:c @atom:os - @angle:br-ce-ce @atom:br @atom:ce @atom:ce - @angle:cc-c2-oh @atom:cc @atom:c2 @atom:oh - @angle:c1-cx-os @atom:c1 @atom:cx @atom:os - @angle:nc-cc-os @atom:nc @atom:cc @atom:os - @angle:br-ce-cf @atom:br @atom:ce @atom:cf - @angle:cy-c3-f @atom:cy @atom:c3 @atom:f - @angle:h5-ce-ne @atom:h5 @atom:ce @atom:ne - @angle:n3-py-n3 @atom:n3 @atom:py @atom:n3 - @angle:br-cc-ca @atom:br @atom:cc @atom:ca - @angle:f-c3-na @atom:f @atom:c3 @atom:na - @angle:cc-c3-s4 @atom:cc @atom:c3 @atom:s4 - @angle:ce-cf-sx @atom:ce @atom:cf @atom:sx - @angle:cc-cc-i @atom:cc @atom:cc @atom:i - @angle:c-cg-ch @atom:c @atom:cg @atom:ch - @angle:ce-c3-hx @atom:ce @atom:c3 @atom:hx - @angle:cd-na-cy @atom:cd @atom:na @atom:cy - @angle:br-c3-c2 @atom:br @atom:c3 @atom:c2 - @angle:ce-ce-cg @atom:ce @atom:ce @atom:cg - @angle:cl-cd-nd @atom:cl @atom:cd @atom:nd - @angle:n-ca-na @atom:n @atom:ca @atom:na - @angle:cx-cd-nd @atom:cx @atom:cd @atom:nd - @angle:cl-p5-os @atom:cl @atom:p5 @atom:os - @angle:cx-ss-cy @atom:cx @atom:ss @atom:cy - @angle:cc-cg-ch @atom:cc @atom:cg @atom:ch - @angle:cc-sy-oh @atom:cc @atom:sy @atom:oh - @angle:cq-ca-os @atom:cq @atom:ca @atom:os - @angle:ca-cd-ca @atom:ca @atom:cd @atom:ca - @angle:f-py-nf @atom:f @atom:py @atom:nf - @angle:ca-nh-cf @atom:ca @atom:nh @atom:cf - @angle:cf-cx-cx @atom:cf @atom:cx @atom:cx - @angle:py-nf-py @atom:py @atom:nf @atom:py - @angle:c-cc-ss @atom:c @atom:cc @atom:ss - @angle:cc-na-cx @atom:cc @atom:na @atom:cx - @angle:c2-cf-cx @atom:c2 @atom:cf @atom:cx - @angle:ce-cd-os @atom:ce @atom:cd @atom:os - @angle:cd-cc-cx @atom:cd @atom:cc @atom:cx - @angle:cf-n1-n1 @atom:cf @atom:n1 @atom:n1 - @angle:cf-n-hn @atom:cf @atom:n @atom:hn - @angle:ce-ce-nf @atom:ce @atom:ce @atom:nf - @angle:cf-no-o @atom:cf @atom:no @atom:o - @angle:h4-cf-nh @atom:h4 @atom:cf @atom:nh - @angle:nf-c-s @atom:nf @atom:c @atom:s - @angle:na-cd-sh @atom:na @atom:cd @atom:sh - @angle:cc-cy-hc @atom:cc @atom:cy @atom:hc - @angle:cf-cc-na @atom:cf @atom:cc @atom:na - @angle:c-cf-h4 @atom:c @atom:cf @atom:h4 - @angle:ce-cd-n @atom:ce @atom:cd @atom:n - @angle:cf-c3-h2 @atom:cf @atom:c3 @atom:h2 - @angle:na-cc-na @atom:na @atom:cc @atom:na - @angle:ch-ca-nb @atom:ch @atom:ca @atom:nb - @angle:cf-c2-f @atom:cf @atom:c2 @atom:f - @angle:cg-cc-nc @atom:cg @atom:cc @atom:nc - @angle:h5-cd-n2 @atom:h5 @atom:cd @atom:n2 - @angle:cd-c3-cf @atom:cd @atom:c3 @atom:cf - @angle:nf-cc-ss @atom:nf @atom:cc @atom:ss - @angle:na-cc-nf @atom:na @atom:cc @atom:nf - @angle:nf-cf-ne @atom:nf @atom:cf @atom:ne - @angle:n-cd-os @atom:n @atom:cd @atom:os - @angle:ce-cf-os @atom:ce @atom:cf @atom:os - @angle:br-cf-c2 @atom:br @atom:cf @atom:c2 - @angle:cq-nb-na @atom:cq @atom:nb @atom:na - @angle:cc-ce-nf @atom:cc @atom:ce @atom:nf - @angle:cf-s4-ss @atom:cf @atom:s4 @atom:ss - @angle:br-cd-ss @atom:br @atom:cd @atom:ss - @angle:c-cf-ss @atom:c @atom:cf @atom:ss - @angle:c2-cd-ss @atom:c2 @atom:cd @atom:ss - @angle:n2-s4-nf @atom:n2 @atom:s4 @atom:nf - @angle:nd-c-s @atom:nd @atom:c @atom:s - @angle:c2-cf-ss @atom:c2 @atom:cf @atom:ss - @angle:cd-cd-ne @atom:cd @atom:cd @atom:ne - @angle:ca-nc-cc @atom:ca @atom:nc @atom:cc - @angle:cd-n2-oh @atom:cd @atom:n2 @atom:oh - @angle:ca-cf-n @atom:ca @atom:cf @atom:n - @angle:h4-cf-sx @atom:h4 @atom:cf @atom:sx - @angle:c3-cf-nf @atom:c3 @atom:cf @atom:nf - @angle:c1-n1-cf @atom:c1 @atom:n1 @atom:cf - @angle:c3-n2-cc @atom:c3 @atom:n2 @atom:cc - @angle:ca-cf-ch @atom:ca @atom:cf @atom:ch - @angle:c2-cd-na @atom:c2 @atom:cd @atom:na - @angle:n2-ce-ne @atom:n2 @atom:ce @atom:ne - @angle:nh-cf-nh @atom:nh @atom:cf @atom:nh - @angle:cc-c-nf @atom:cc @atom:c @atom:nf - @angle:cf-cx-os @atom:cf @atom:cx @atom:os - @angle:nb-ca-nf @atom:nb @atom:ca @atom:nf - @angle:br-ca-cq @atom:br @atom:ca @atom:cq - @angle:cd-cf-cd @atom:cd @atom:cf @atom:cd - @angle:cf-ce-sy @atom:cf @atom:ce @atom:sy - @angle:cc-cc-no @atom:cc @atom:cc @atom:no - @angle:cf-c3-f @atom:cf @atom:c3 @atom:f - @angle:cx-cd-na @atom:cx @atom:cd @atom:na - @angle:c3-ce-cd @atom:c3 @atom:ce @atom:cd - @angle:cf-cf-s4 @atom:cf @atom:cf @atom:s4 - @angle:c-c-cf @atom:c @atom:c @atom:cf - @angle:cf-cy-h1 @atom:cf @atom:cy @atom:h1 - @angle:ch-cf-ss @atom:ch @atom:cf @atom:ss - @angle:cf-cv-ss @atom:cf @atom:cv @atom:ss - @angle:c-cx-cf @atom:c @atom:cx @atom:cf - @angle:c3-ss-ce @atom:c3 @atom:ss @atom:ce - @angle:cf-cy-hc @atom:cf @atom:cy @atom:hc - @angle:br-cd-nd @atom:br @atom:cd @atom:nd - @angle:ca-nf-cc @atom:ca @atom:nf @atom:cc - @angle:cd-cc-o @atom:cd @atom:cc @atom:o - @angle:cd-na-sy @atom:cd @atom:na @atom:sy - @angle:ca-c-nd @atom:ca @atom:c @atom:nd - @angle:cc-nf-sy @atom:cc @atom:nf @atom:sy - @angle:nd-ss-ss @atom:nd @atom:ss @atom:ss - @angle:c3-s6-nf @atom:c3 @atom:s6 @atom:nf - @angle:n-nd-nc @atom:n @atom:nd @atom:nc - @angle:nf-c-os @atom:nf @atom:c @atom:os - @angle:br-cf-cf @atom:br @atom:cf @atom:cf - @angle:cd-c2-oh @atom:cd @atom:c2 @atom:oh - @angle:nd-cd-os @atom:nd @atom:cd @atom:os - @angle:br-cf-ce @atom:br @atom:cf @atom:ce - @angle:h5-cf-nf @atom:h5 @atom:cf @atom:nf - @angle:br-cd-ca @atom:br @atom:cd @atom:ca - @angle:cd-c3-s4 @atom:cd @atom:c3 @atom:s4 - @angle:cf-ce-sx @atom:cf @atom:ce @atom:sx - @angle:cd-cd-i @atom:cd @atom:cd @atom:i - @angle:c-ch-cg @atom:c @atom:ch @atom:cg - @angle:cf-c3-hx @atom:cf @atom:c3 @atom:hx - @angle:cf-cf-ch @atom:cf @atom:cf @atom:ch - @angle:cl-cc-nc @atom:cl @atom:cc @atom:nc - @angle:cx-cc-nc @atom:cx @atom:cc @atom:nc - @angle:cd-ch-cg @atom:cd @atom:ch @atom:cg - @angle:cd-sy-oh @atom:cd @atom:sy @atom:oh - } # (end of Angles By Type) - - write_once("In Settings") { - dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0 - dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0 # same as X-c-c1-X - dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0 # optimized by Junmei Wang, Jan-2013 - dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0 # statistic value - dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0 # statistic value - dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0 # AA,NMA (no c-n3, c-n4, c-nh) - dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0 # double bond, same as X-c2-n2-X - dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0 # same as X-C-NC-X - dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0 # same as X-C-NC-X - dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0 - dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0 - dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0 # double bond, same as X-c2-p2-X - dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0 # estimated - dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0 # estimated - dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0 - dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0 - dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0 - dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0 - dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0 - dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0 - dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0 - dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0 - dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0 - dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0 - dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0 - dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 - dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 - dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0 # optimized by Junmei Wang, March 2013 - dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0 - dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0 # single bond - dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0 # single bond - dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0 # statistiv value from parm94 - dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0 # statistiv value from parm94 - dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0 # intrpol. - dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0 # intrpol. - dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0 - dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0 - dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0 - dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0 # parm99 - dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0 # parm99 - dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0 # single bond - dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0 # single bond - dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0 - dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0 - dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0 - dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0 - dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0 - dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0 - dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0 - dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0 - dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0 - dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0 - dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0 - dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0 - dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0 - dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0 - dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0 - dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X - dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X - dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X - dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X - dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0 - dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0 - dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0 - dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0 - dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0 - dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0 - dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0 - dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0 - dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0 - dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0 - dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0 - dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0 - dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X - dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X - dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0 - dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0 - dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0 - dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0 - dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0 - dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0 - dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0 - dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X - dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X - dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0 - dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0 # Junmei et al, 99 - dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0 # same as X-ca-oh-X - dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0 - dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X - dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X - dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0 - dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0 # estimated, same as X-ca-p4-X - dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0 - dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0 # estimated, same as X-ca-p5-X - dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0 - dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0 - dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0 # estimated, same as X-ca-s4-X - dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0 - dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0 # estimated, same as X-ca-s6-X - dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0 - dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0 - dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0 - dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0 - dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0 - dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0 - dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0 - dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0 - dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0 - dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0 - dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0 - dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0 - dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0 - dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0 - dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0 - dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0 - dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0 - dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0 - dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0 - dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0 - dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0 - dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0 - dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0 - dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0 - dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0 - dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0 - dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0 # single bond, intrpol - dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0 # single bond, intrpol - dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X - dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X - dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0 - dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0 - dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0 - dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0 - dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0 - dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0 - dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0 - dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0 - dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0 - dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0 - dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0 - dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0 - dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0 - dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0 - dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0 - dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0 # single bond - dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0 # single bond - dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0 - dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0 - dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0 - dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0 - dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 - dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 - dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 - dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0 - dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0 - dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 - dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 - dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0 - dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0 - dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0 - dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0 - dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0 - dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0 - dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0 - dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0 - dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0 - dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0 - dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0 - dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0 - dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0 - dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0 - dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0 - dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0 - dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0 - dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0 - dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0 - dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0 - dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0 - dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0 - dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0 - dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0 - dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0 - dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0 - dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0 - dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0 - dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0 - dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0 - dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0 - dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0 - dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0 - dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0 - dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0 - dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0 - dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0 - dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0 - dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0 - dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0 - dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0 - dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0 - dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0 - dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0 - dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0 - dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0 - dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0 - dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0 - dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0 - dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0 - dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0 - dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0 - dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0 - dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0 - dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0 - dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0 - dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0 - dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0 - dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0 - dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0 - dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0 - dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0 - dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0 - dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0 - dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0 - dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0 - dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0 - dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0 - dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0 - dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0 - dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0 - dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0 - dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0 - dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0 - dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0 - dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0 - dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0 - dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0 - dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0 - dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0 - dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0 - dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0 - dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0 - dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0 - dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0 - dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0 - dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0 - dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0 - dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0 - dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0 - dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0 - dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0 - dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0 - dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0 - dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0 - dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0 - dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0 - dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0 - dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0 - dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0 - dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0 - dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0 - dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0 - dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0 - dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0 - dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0 - dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0 - dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0 - dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0 - dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0 - dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0 - dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0 - dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0 - dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0 - dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0 - dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0 - dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0 - dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0 - dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0 - dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0 - dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0 - dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0 - dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0 - dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0 - dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0 - dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0 - dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0 - dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0 - dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0 - dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0 - dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0 - dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0 - dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0 - dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0 - dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0 - dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0 - dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0 - dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0 - dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0 - dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0 - dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0 - dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0 - dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0 - dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0 - dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0 - dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0 - dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0 - dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0 - dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0 - dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0 - dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0 - dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0 - dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0 - dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0 - dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0 - dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0 - dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0 - dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0 - dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0 - dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0 - dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0 - dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0 - dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0 - dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0 - dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0 # NEW - dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0 # NEW - dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0 # NEW - dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0 # NEW - dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 - dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0 # JCC,7,(1986),230 TorType=1 - dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0 # TorType=1 - dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # JCC,7,(1986),230 TorType=1 - dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0 # parm98.dat, TC,PC,PAK TorType=1 - dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0 # parm98, TC,PC,PAK TorType=1 - dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 - dihedral_coeff @dihedral:c3-n4-c3-ca fourier 2 0.156 3 0.0 0.7 2 0.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:oh-c3-c3-n4 fourier 2 0.144 3 0.0 1.3 2 0.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:c3-c3-n4-c3 fourier 1 0.156 3 0.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:c3-c-os-p5 fourier 2 2.7 2 180.0 2.0 1 180.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:c-os-p5-o fourier 3 0.8 2 0.0 1.1 1 0.0 0.5 3 180.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:c3-c3-os-p5 fourier 2 0.383 3 0.0 3.95 1 180.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:c3-os-p5-o fourier 2 0.8 2 0.0 0.55 3 0.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:ca-ca-os-p5 fourier 1 1.75 2 180.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:ca-os-p5-o fourier 2 0.8 2 180.0 0.1 3 0.0 # Junmei, 2015 TorType=1 - dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.5 3 0.0 1.82 1 0.0 # m9 GA AUE=0.9626 RMSE=1.1958 TorType=2 - dihedral_coeff @dihedral:c-n-c2-c2 fourier 2 1.57 2 180.0 1.53 1 180.0 # c25 GA AUE=0.3367 RMSE=0.3900 TorType=2 - dihedral_coeff @dihedral:c3-ss-c2-c2 fourier 2 1.28 2 180.0 1.2 3 180.0 # c39 GA AUE=0.3908 RMSE=0.4760 TorType=2 - dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 5.29 2 180.0 0.4 1 180.0 # c22 GA AUE=2.0091 RMSE=3.0745 TorType=2 - dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.13 3 0.0 0.29 2 180.0 0.11 1 0.0 # c42 GA AUE=0.2975 RMSE=0.3306 TorType=2 - dihedral_coeff @dihedral:n-c-c3-c3 fourier 2 0.0 4 180.0 0.71 2 180.0 # p20 GA AUE=0.5445 RMSE=0.7015 TorType=2 - dihedral_coeff @dihedral:c3-os-c3-c3 fourier 2 0.24 3 0.0 0.16 2 0.0 # p29 GA AUE=0.4256 RMSE=0.5201 TorType=2 - dihedral_coeff @dihedral:ca-nh-n3-c3 fourier 1 1.12 2 0.0 # c115 SS AUE=2.2848 RMSE=2.9445 TorType=2 - dihedral_coeff @dihedral:hs-sh-ss-c3 fourier 2 1.6 3 0.0 2.81 2 0.0 # c223 GA AUE=0.7163 RMSE=0.8348 TorType=2 - dihedral_coeff @dihedral:ho-oh-nh-ca fourier 2 1.43 1 0.0 0.5 2 0.0 # c156 GA AUE=0.4441 RMSE=0.5406 TorType=2 - dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.5 3 0.0 0.93 1 0.0 # m8 GA AUE=0.9322 RMSE=1.0556 TorType=2 - dihedral_coeff @dihedral:c-n-c3-c3 fourier 3 0.1 4 180.0 0.17 3 0.0 1.02 1 180.0 # p19 GA AUE=0.2882 RMSE=0.4031 TorType=2 - dihedral_coeff @dihedral:c2-p2-n-c fourier 2 1.48 2 180.0 2.15 1 180.0 # c88 GA AUE=0.5049 RMSE=0.6214 TorType=2 - dihedral_coeff @dihedral:f-c3-c3-f fourier 2 1.0 3 0.0 0.64 1 180.0 # m7 GA AUE=1.3130 RMSE=1.6963 TorType=2 - dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.36 3 180.0 1.47 1 0.0 # c23 GA AUE=0.0738 RMSE=0.0893 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.21 3 0.0 0.08 1 0.0 # m5 GA AUE=0.2036 RMSE=0.2389 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.08 3 0.0 # m2 SS AUE=0.2468 RMSE=0.2989 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.22 3 0.0 0.25 1 180.0 # m4 GA AUE=0.1732 RMSE=0.2055 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.22 3 0.0 1.97 1 180.0 # m3 GA AUE=0.0868 RMSE=0.1021 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.12 3 0.0 # m1 SS AUE=0.2420 RMSE=0.2944 TorType=2 - dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.18 3 0.0 0.51 1 0.0 # m11 GA AUE=0.1021 RMSE=0.1307 TorType=2 - dihedral_coeff @dihedral:n-c-c3-n fourier 2 0.1 1 180.0 2.12 2 180.0 # p17 GA AUE=0.9129 RMSE=1.0401 TorType=2 - dihedral_coeff @dihedral:oh-c3-c3-os fourier 3 1.01 3 0.0 0.0 2 0.0 0.02 1 180.0 # suger5ring,suger6ring GA AUE=0.6597 RMSE=0.8978 TorType=2 - dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.0 3 0.0 2.61 2 0.0 # c191 GA AUE=0.2324 RMSE=0.3542 TorType=2 - dihedral_coeff @dihedral:c3-n-c-c3 fourier 2 0.26 2 180.0 0.5 1 0.0 # c5 GA AUE=0.9706 RMSE=1.2796 TorType=2 - dihedral_coeff @dihedral:c3-os-c-c3 fourier 3 1.58 1 180.0 3.18 2 180.0 0.73 3 0.0 # c13 GA AUE=0.2469 RMSE=0.2990 TorType=2 - dihedral_coeff @dihedral:hs-sh-c-c3 fourier 2 1.08 2 180.0 1.92 1 180.0 # c18 GA AUE=0.2126 RMSE=0.3029 TorType=2 - dihedral_coeff @dihedral:os-c3-os-c3 fourier 3 0.0 3 180.0 1.24 2 0.0 0.97 1 180.0 # cococ,lactose2,t12 GA AUE=0.8913 RMSE=1.4261 TorType=2 - dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.15 2 0.0 0.89 3 0.0 # c226,p2 GA AUE=0.4785 RMSE=0.5249 TorType=2 - dihedral_coeff @dihedral:o-c-c3-hc fourier 2 0.83 1 0.0 0.04 3 180.0 # CH3COO,CH3COOH GA AUE=0.0144 RMSE=0.0193 TorType=2 - dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 1 0.0 3 0.0 # m19 SS AUE=0.1539 RMSE=0.2110 TorType=2 - dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.9 3 0.0 1.13 2 0.0 # p5,ch2oh2 GA AUE=0.9894 RMSE=1.1930 TorType=2 - dihedral_coeff @dihedral:os-c3-c3-os fourier 3 0.0 3 0.0 0.0 2 180.0 0.17 1 180.0 # p28,suger5ring,suger6ring,coccoc GA AUE=1.1750 RMSE=1.6708 TorType=2 - dihedral_coeff @dihedral:c1-c1-c3-c1 fourier 1 0.0 2 0.0 # t5 SS AUE=0.0048 RMSE=0.0058 TorType=3 - dihedral_coeff @dihedral:c2-c2-c3-c2 fourier 1 0.112 2 0.0 # t4 SS AUE=0.5917 RMSE=0.7276 TorType=3 - dihedral_coeff @dihedral:c2-ce-ca-ca fourier 1 0.505 2 180.0 # add6f SS AUE=0.2273 RMSE=0.3302 TorType=3 - dihedral_coeff @dihedral:c2-ce-ce-c3 fourier 1 0.5 2 180.0 # set1_2 SS AUE=0.6541 RMSE=0.8643 TorType=3 - dihedral_coeff @dihedral:c2-cf-cd-cc fourier 1 0.5 2 180.0 # add6d SS AUE=0.3708 RMSE=0.4956 TorType=3 - dihedral_coeff @dihedral:c2-n2-c3-n2 fourier 2 1.57 2 180.0 2.73 1 180.0 # t14 GA AUE=1.3428 RMSE=1.6221 TorType=3 - dihedral_coeff @dihedral:c2-n2-na-cd fourier 1 1.575 2 180.0 # c99 SS AUE=0.2455 RMSE=0.3271 TorType=3 - dihedral_coeff @dihedral:c2-n2-n-c fourier 1 2.79 1 180.0 # c80 SS AUE=2.1704 RMSE=2.7351 TorType=3 - dihedral_coeff @dihedral:c2-n2-nh-c2 fourier 1 1.2 2 0.0 # set3_6 SS AUE=1.7161 RMSE=2.4147 TorType=3 - dihedral_coeff @dihedral:c2-ne-ca-ca fourier 1 0.495 3 0.0 # c63 SS AUE=1.1301 RMSE=1.4142 TorType=3 - dihedral_coeff @dihedral:c2-ne-ce-c2 fourier 1 0.17 2 180.0 # c26 SS AUE=0.7462 RMSE=0.9083 TorType=3 - dihedral_coeff @dihedral:c2-ne-ce-c3 fourier 1 0.82 2 0.0 # set1_6 SS AUE=0.2966 RMSE=0.4200 TorType=3 - dihedral_coeff @dihedral:c2-nh-c2-c2 fourier 1 0.98 2 180.0 # set3_2 SS AUE=0.5762 RMSE=0.7682 TorType=3 - dihedral_coeff @dihedral:c2-nh-c2-c3 fourier 1 3.14 2 180.0 # set3_26 SS AUE=0.5612 RMSE=0.7360 TorType=3 - dihedral_coeff @dihedral:c2-nh-c3-h1 fourier 1 0.4 3 0.0 # set3_3 SS AUE=0.2455 RMSE=0.3092 TorType=3 - dihedral_coeff @dihedral:c2-nh-ca-ca fourier 1 0.55 2 180.0 # set3_4 SS AUE=0.8992 RMSE=1.3720 TorType=3 - dihedral_coeff @dihedral:c2-nh-nh-c2 fourier 1 2.93 3 0.0 # set3_24 SS AUE=2.3906 RMSE=3.0117 TorType=3 - dihedral_coeff @dihedral:c2-p2-c3-p2 fourier 1 2.07 1 180.0 # t18 SS AUE=0.4761 RMSE=0.6635 TorType=3 - dihedral_coeff @dihedral:c2-p2-n4-hn fourier 1 0.0 3 180.0 # c133 SS AUE=0.2623 RMSE=0.3265 TorType=3 - dihedral_coeff @dihedral:c2-p2-na-cc fourier 1 1.83 2 180.0 # c146 SS AUE=0.3236 RMSE=0.3673 TorType=3 - dihedral_coeff @dihedral:c2-p2-nh-c2 fourier 1 1.33 2 180.0 # set3_14 SS AUE=0.4660 RMSE=0.7730 TorType=3 - dihedral_coeff @dihedral:c2-p2-nh-c3 fourier 1 2.4 2 180.0 # c119 SS AUE=1.0662 RMSE=1.4725 TorType=3 - dihedral_coeff @dihedral:c2-p2-nh-ca fourier 1 1.88 1 180.0 # c158 SS AUE=1.5854 RMSE=1.8810 TorType=3 - dihedral_coeff @dihedral:c2-pe-ca-ca fourier 1 1.065 2 180.0 # c71 SS AUE=0.2838 RMSE=0.3291 TorType=3 - dihedral_coeff @dihedral:c2-pe-ce-c2 fourier 1 0.825 2 180.0 # c34 SS AUE=0.3082 RMSE=0.3467 TorType=3 - dihedral_coeff @dihedral:c2-pe-ce-c3 fourier 1 3.64 1 180.0 # set1_14 SS AUE=0.2869 RMSE=0.3329 TorType=3 - dihedral_coeff @dihedral:c2-pe-ne-c2 fourier 1 0.29 1 0.0 # c104 SS AUE=0.4118 RMSE=0.5379 TorType=3 - dihedral_coeff @dihedral:c2-pe-pe-c2 fourier 1 0.68 2 180.0 # c196 SS AUE=0.2486 RMSE=0.3241 TorType=3 - dihedral_coeff @dihedral:c3-c2-nh-ca fourier 2 1.16 2 180.0 1.88 1 0.0 # set1_10 GA AUE=0.3625 RMSE=0.5970 TorType=3 - dihedral_coeff @dihedral:c3-c3-c3-hc fourier 1 0.08 3 0.0 # t2 SS AUE=0.2507 RMSE=0.3027 TorType=3 - dihedral_coeff @dihedral:c3-c3-cc-ca fourier 1 0.082 3 0.0 # p3 SS AUE=0.4586 RMSE=0.5633 TorType=3 - dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.65 4 180.0 0.03 3 180.0 2.26 1 0.0 # sialic2 GA AUE=1.1541 RMSE=1.2847 TorType=3 - dihedral_coeff @dihedral:c3-c-c3-c3 fourier 1 0.332 2 180.0 # p10 SS AUE=0.3226 RMSE=0.4401 TorType=3 - dihedral_coeff @dihedral:c3-c-ce-c3 fourier 1 4.11 2 0.0 # set3_25 SS AUE=0.6933 RMSE=1.1187 TorType=3 - dihedral_coeff @dihedral:c3-ce-ce-c3 fourier 1 0.5 2 180.0 # set3_22 SS AUE=1.0809 RMSE=1.3455 TorType=3 - dihedral_coeff @dihedral:c3-n2-c2-c3 fourier 1 10.37 2 180.0 # c7 SS AUE=1.1629 RMSE=1.3902 TorType=3 - dihedral_coeff @dihedral:c3-n3-n3-c3 fourier 1 2.31 2 0.0 # c112 SS AUE=0.8815 RMSE=1.0390 TorType=3 - dihedral_coeff @dihedral:c3-n3-nh-c2 fourier 1 1.355 2 0.0 # set3_7 SS AUE=1.4104 RMSE=1.6750 TorType=3 - dihedral_coeff @dihedral:c3-n4-ca-ca fourier 1 1.495 2 0.0 # c65 SS AUE=0.2872 RMSE=0.3575 TorType=3 - dihedral_coeff @dihedral:c3-n4-n4-c3 fourier 1 0.244 3 0.0 # c127 SS AUE=0.6207 RMSE=0.7993 TorType=3 - dihedral_coeff @dihedral:c3-nh-c2-c2 fourier 2 0.95 2 180.0 1.12 3 180.0 # c27 GA AUE=0.7690 RMSE=1.0440 TorType=3 - dihedral_coeff @dihedral:c3-nh-c2-c3 fourier 1 2.495 2 180.0 # set1_7 SS AUE=0.8853 RMSE=1.2321 TorType=3 - dihedral_coeff @dihedral:c3-os-c2-c2 fourier 2 2.52 2 180.0 2.0 1 180.0 # c33 GA AUE=0.9155 RMSE=1.0796 TorType=3 - dihedral_coeff @dihedral:c3-os-c2-c3 fourier 1 4.79 2 180.0 # set1_13 SS AUE=0.9973 RMSE=1.5097 TorType=3 - dihedral_coeff @dihedral:c3-os-c3-h1 fourier 1 0.337 3 0.0 # c52 SS AUE=0.2706 RMSE=0.3300 TorType=3 - dihedral_coeff @dihedral:c3-os-ca-ca fourier 1 1.61 2 180.0 # c70 SS AUE=0.3151 RMSE=0.3580 TorType=3 - dihedral_coeff @dihedral:c3-os-n2-c2 fourier 2 2.2 2 180.0 0.9 3 180.0 # c103 SS AUE=1.2430 RMSE=1.4817 TorType=3 - dihedral_coeff @dihedral:c3-os-n3-c3 fourier 1 0.84 2 0.0 # c118 SS AUE=0.7374 RMSE=0.9683 TorType=3 - dihedral_coeff @dihedral:c3-os-n4-c3 fourier 1 0.62 3 180.0 # c132 SS AUE=0.8090 RMSE=0.9444 TorType=3 - dihedral_coeff @dihedral:c3-os-na-cc fourier 1 0.19 2 0.0 # c145 SS AUE=0.2720 RMSE=0.3305 TorType=3 - dihedral_coeff @dihedral:c3-os-n-c fourier 1 0.42 2 0.0 # c87 SS AUE=0.3019 RMSE=0.3567 TorType=3 - dihedral_coeff @dihedral:c3-os-nh-c2 fourier 1 1.15 1 0.0 # set3_13 SS AUE=0.9655 RMSE=1.1845 TorType=3 - dihedral_coeff @dihedral:c3-os-nh-ca fourier 1 0.5 1 0.0 # c157 SS AUE=0.8647 RMSE=1.0585 TorType=3 - dihedral_coeff @dihedral:c3-os-no-o fourier 1 2.515 2 180.0 # c168 SS AUE=0.3706 RMSE=0.4248 TorType=3 - dihedral_coeff @dihedral:c3-os-oh-ho fourier 1 1.01 2 0.0 # c178 SS AUE=0.2810 RMSE=0.3796 TorType=3 - dihedral_coeff @dihedral:c3-os-os-c3 fourier 1 0.38 1 0.0 # c187 SS AUE=0.4838 RMSE=0.6593 TorType=3 - dihedral_coeff @dihedral:c3-os-p2-c2 fourier 2 2.94 2 180.0 1.85 1 180.0 # c188 GA AUE=0.3661 RMSE=0.4565 TorType=3 - dihedral_coeff @dihedral:c3-p3-c2-c2 fourier 1 0.297 2 0.0 # c35 SS AUE=1.0902 RMSE=1.4763 TorType=3 - dihedral_coeff @dihedral:c3-p3-c2-c3 fourier 1 0.95 2 180.0 # set1_15 SS AUE=0.4182 RMSE=0.4905 TorType=3 - dihedral_coeff @dihedral:c3-p3-ca-ca fourier 1 0.177 2 180.0 # c72 SS AUE=0.2797 RMSE=0.3319 TorType=3 - dihedral_coeff @dihedral:c3-p3-n2-c2 fourier 1 5.0 2 180.0 # c105 SS AUE=0.8649 RMSE=1.0889 TorType=3 - dihedral_coeff @dihedral:c3-p3-n3-c3 fourier 1 2.85 2 0.0 # c120 SS AUE=0.8776 RMSE=1.2067 TorType=3 - dihedral_coeff @dihedral:c3-p3-n4-c3 fourier 1 0.067 3 0.0 # c134 SS AUE=0.1760 RMSE=0.2433 TorType=3 - dihedral_coeff @dihedral:c3-p3-na-cc fourier 1 1.025 2 0.0 # c147 SS AUE=0.2741 RMSE=0.3331 TorType=3 - dihedral_coeff @dihedral:c3-p3-n-c fourier 1 1.83 2 0.0 # c89 SS AUE=0.9690 RMSE=1.3708 TorType=3 - dihedral_coeff @dihedral:c3-p3-nh-c2 fourier 1 1.85 2 0.0 # set3_15 SS AUE=0.8611 RMSE=0.9832 TorType=3 - dihedral_coeff @dihedral:c3-p3-no-o fourier 1 1.4 2 180.0 # c170 SS AUE=0.5082 RMSE=0.5728 TorType=3 - dihedral_coeff @dihedral:c3-p3-oh-ho fourier 1 0.24 3 180.0 # c180 SS AUE=0.9983 RMSE=1.2838 TorType=3 - dihedral_coeff @dihedral:c3-p3-p2-c2 fourier 1 0.2 1 0.0 # c197 SS AUE=0.5014 RMSE=0.7016 TorType=3 - dihedral_coeff @dihedral:c3-p3-p3-c3 fourier 1 0.375 3 0.0 # c204 SS AUE=0.8032 RMSE=0.9405 TorType=3 - dihedral_coeff @dihedral:c3-p4-n3-c3 fourier 1 1.778 2 180.0 # c121 SS AUE=1.1246 RMSE=1.4091 TorType=3 - dihedral_coeff @dihedral:c3-p4-n4-hn fourier 1 0.005 3 0.0 # c135 SS AUE=0.2627 RMSE=0.3254 TorType=3 - dihedral_coeff @dihedral:c3-p4-na-cc fourier 2 1.0 3 0.0 0.64 2 180.0 # c148 GA AUE=0.9954 RMSE=1.1119 TorType=3 - dihedral_coeff @dihedral:c3-p4-nh-c2 fourier 1 0.9 1 0.0 # set3_16 SS AUE=1.0315 RMSE=1.1976 TorType=3 - dihedral_coeff @dihedral:c3-p4-nh-ca fourier 2 0.0 3 180.0 0.84 2 180.0 # c160 GA AUE=1.0676 RMSE=1.4622 TorType=3 - dihedral_coeff @dihedral:c3-p4-os-c3 fourier 1 0.6 2 180.0 # c190 SS AUE=0.5663 RMSE=0.6640 TorType=3 - dihedral_coeff @dihedral:c3-p4-p3-c3 fourier 1 1.4 1 0.0 # c205 SS AUE=0.7593 RMSE=0.9141 TorType=3 - dihedral_coeff @dihedral:c3-px-ca-ca fourier 1 0.432 2 180.0 # c73 SS AUE=0.4755 RMSE=0.6108 TorType=3 - dihedral_coeff @dihedral:c3-px-c-c3 fourier 2 0.0 2 0.0 0.58 1 180.0 # c16 GA AUE=1.0361 RMSE=1.3175 TorType=3 - dihedral_coeff @dihedral:c3-px-ce-c2 fourier 1 1.13 2 0.0 # c36 SS AUE=1.2444 RMSE=1.6024 TorType=3 - dihedral_coeff @dihedral:c3-px-ce-c3 fourier 1 0.81 2 180.0 # set1_16 SS AUE=0.9969 RMSE=1.2788 TorType=3 - dihedral_coeff @dihedral:c3-px-ne-c2 fourier 2 0.61 3 0.0 1.44 1 0.0 # c106 GA AUE=1.6606 RMSE=2.1207 TorType=3 - dihedral_coeff @dihedral:c3-px-pe-c2 fourier 1 1.565 2 0.0 # c198 SS AUE=1.0967 RMSE=1.2917 TorType=3 - dihedral_coeff @dihedral:c3-s4-c3-h1 fourier 1 0.117 3 0.0 # c59 SS AUE=0.2210 RMSE=0.2792 TorType=3 - dihedral_coeff @dihedral:c3-s4-n3-c3 fourier 1 3.1 2 0.0 # c125 SS AUE=1.3654 RMSE=1.8896 TorType=3 - dihedral_coeff @dihedral:c3-s4-n4-c3 fourier 1 0.2 3 0.0 # c139 SS AUE=0.7713 RMSE=0.9400 TorType=3 - dihedral_coeff @dihedral:c3-s4-na-cc fourier 1 0.55 2 0.0 # c152 SS AUE=0.5159 RMSE=0.7408 TorType=3 - dihedral_coeff @dihedral:c3-s4-nh-c2 fourier 3 0.235 2 180.0 0.5 3 0.0 1.302 1 0.0 # set3_20 GA AUE=1.5742 RMSE=1.9736 TorType=3 - dihedral_coeff @dihedral:c3-s4-no-o fourier 1 1.13 2 180.0 # c175 SS AUE=0.7753 RMSE=0.8760 TorType=3 - dihedral_coeff @dihedral:c3-s4-oh-ho fourier 1 0.0 1 180.0 # c185 SS AUE=1.7272 RMSE=2.1061 TorType=3 - dihedral_coeff @dihedral:c3-s4-os-c3 fourier 1 1.31 1 180.0 # c194 SS AUE=0.9618 RMSE=1.1506 TorType=3 - dihedral_coeff @dihedral:c3-s4-p3-c3 fourier 1 2.22 2 0.0 # c209 SS AUE=1.9189 RMSE=2.5861 TorType=3 - dihedral_coeff @dihedral:c3-s4-sh-hs fourier 2 0.0 3 0.0 0.56 2 180.0 # c224 GA AUE=1.1511 RMSE=1.3863 TorType=3 - dihedral_coeff @dihedral:c3-s4-ss-c3 fourier 1 0.05 3 0.0 # c227 SS AUE=0.7707 RMSE=0.9378 TorType=3 - dihedral_coeff @dihedral:c3-s6-c3-h1 fourier 1 0.089 3 0.0 # c60 SS AUE=0.0648 RMSE=0.0808 TorType=3 - dihedral_coeff @dihedral:c3-s6-n3-c3 fourier 1 3.61 2 0.0 # c126 SS AUE=1.8933 RMSE=2.6424 TorType=3 - dihedral_coeff @dihedral:c3-s6-n4-c3 fourier 1 1.47 1 0.0 # c140 SS AUE=0.2994 RMSE=0.3260 TorType=3 - dihedral_coeff @dihedral:c3-s6-na-cc fourier 1 3.938 2 180.0 # c153 SS AUE=0.8118 RMSE=1.0393 TorType=3 - dihedral_coeff @dihedral:c3-s6-n-c fourier 1 0.768 2 180.0 # c95 SS AUE=0.4645 RMSE=0.6488 TorType=3 - dihedral_coeff @dihedral:c3-s6-nh-c2 fourier 1 0.667 2 0.0 # set3_21 SS AUE=1.6191 RMSE=2.2150 TorType=3 - dihedral_coeff @dihedral:c3-s6-no-o fourier 1 0.348 2 0.0 # c176 SS AUE=0.2701 RMSE=0.3306 TorType=3 - dihedral_coeff @dihedral:c3-s6-oh-ho fourier 1 11.69 1 180.0 # c186 SS AUE=0.6401 RMSE=0.8081 TorType=3 - dihedral_coeff @dihedral:c3-s6-os-c3 fourier 1 0.533 2 180.0 # c195 SS AUE=0.9691 RMSE=1.1571 TorType=3 - dihedral_coeff @dihedral:c3-s6-p3-c3 fourier 1 0.183 3 0.0 # c210 SS AUE=0.5556 RMSE=0.6476 TorType=3 - dihedral_coeff @dihedral:c3-s6-sh-hs fourier 1 4.317 2 180.0 # c225 SS AUE=1.0170 RMSE=1.0970 TorType=3 - dihedral_coeff @dihedral:c3-s6-ss-c3 fourier 1 2.4 2 180.0 # c228 SS AUE=0.8201 RMSE=1.0146 TorType=3 - dihedral_coeff @dihedral:c3-ss-c2-c3 fourier 1 2.025 2 180.0 # set1_19 SS AUE=0.5269 RMSE=0.6098 TorType=3 - dihedral_coeff @dihedral:c3-ss-c3-c3 fourier 1 0.167 3 0.0 # p9 SS AUE=0.4614 RMSE=0.5750 TorType=3 - dihedral_coeff @dihedral:c3-ss-c3-h1 fourier 1 0.22 3 0.0 # c58 SS AUE=0.2551 RMSE=0.3303 TorType=3 - dihedral_coeff @dihedral:c3-ss-ca-ca fourier 1 0.75 2 180.0 # c76 SS AUE=0.2509 RMSE=0.3297 TorType=3 - dihedral_coeff @dihedral:c3-ss-n2-c2 fourier 2 1.35 2 180.0 1.38 1 180.0 # c109 GA AUE=0.6324 RMSE=0.7825 TorType=3 - dihedral_coeff @dihedral:c3-ss-n3-c3 fourier 1 2.68 2 0.0 # c124 SS AUE=1.0072 RMSE=1.2488 TorType=3 - dihedral_coeff @dihedral:c3-ss-n4-c3 fourier 1 0.39 3 0.0 # c138 SS AUE=0.3868 RMSE=0.4909 TorType=3 - dihedral_coeff @dihedral:c3-ss-n-c fourier 1 0.5 2 0.0 # c93 SS AUE=0.5560 RMSE=0.7560 TorType=3 - dihedral_coeff @dihedral:c3-ss-nh-c2 fourier 1 1.1 2 0.0 # set3_19 SS AUE=0.9372 RMSE=1.1240 TorType=3 - dihedral_coeff @dihedral:c3-ss-no-o fourier 1 2.295 2 180.0 # c174 SS AUE=0.3406 RMSE=0.3839 TorType=3 - dihedral_coeff @dihedral:c3-ss-oh-ho fourier 1 2.13 2 0.0 # c184 SS AUE=0.2806 RMSE=0.3277 TorType=3 - dihedral_coeff @dihedral:c3-ss-os-c3 fourier 1 1.74 2 0.0 # c193 SS AUE=0.5504 RMSE=0.6616 TorType=3 - dihedral_coeff @dihedral:c3-ss-p2-c2 fourier 1 2.97 2 180.0 # c201 SS AUE=0.8463 RMSE=1.2678 TorType=3 - dihedral_coeff @dihedral:c3-ss-p3-c3 fourier 1 3.75 2 0.0 # c208 SS AUE=0.5096 RMSE=0.5972 TorType=3 - dihedral_coeff @dihedral:c3-ss-p4-c3 fourier 1 0.57 2 180.0 # c214 SS AUE=0.7214 RMSE=0.9325 TorType=3 - dihedral_coeff @dihedral:c3-sx-ca-ca fourier 1 0.64 2 0.0 # c77 SS AUE=0.6566 RMSE=0.8245 TorType=3 - dihedral_coeff @dihedral:c3-sx-ce-c2 fourier 2 1.46 2 0.0 1.5 3 180.0 # c40 GA AUE=1.8189 RMSE=2.2140 TorType=3 - dihedral_coeff @dihedral:c3-sx-ce-c3 fourier 3 1.5 3 0.0 4.16 2 0.0 3.1 1 180.0 # set1_20 GA AUE=2.1436 RMSE=3.2053 TorType=3 - dihedral_coeff @dihedral:c3-sx-ne-c2 fourier 2 1.0 3 180.0 1.9 1 180.0 # c110 GA AUE=1.5150 RMSE=1.7663 TorType=3 - dihedral_coeff @dihedral:c3-sx-pe-c2 fourier 1 4.19 2 0.0 # c202 SS AUE=2.6033 RMSE=3.2866 TorType=3 - dihedral_coeff @dihedral:c3-sx-px-c3 fourier 1 2.67 1 0.0 # c215 SS AUE=0.8306 RMSE=1.0179 TorType=3 - dihedral_coeff @dihedral:c3-sx-sx-c3 fourier 1 2.92 1 0.0 # c229 SS AUE=2.7179 RMSE=3.6787 TorType=3 - dihedral_coeff @dihedral:c3-sx-sy-c3 fourier 1 4.94 2 180.0 # c230 SS AUE=1.7022 RMSE=1.9951 TorType=3 - dihedral_coeff @dihedral:c3-sy-ca-ca fourier 1 1.22 2 180.0 # c78 SS AUE=0.2941 RMSE=0.3313 TorType=3 - dihedral_coeff @dihedral:c3-sy-ce-c2 fourier 1 0.935 2 180.0 # c41 SS AUE=0.9708 RMSE=1.2822 TorType=3 - dihedral_coeff @dihedral:c3-sy-ce-c3 fourier 3 0.64 3 0.0 0.333 2 180.0 1.04 1 180.0 # set1_21 GA AUE=0.6383 RMSE=0.7388 TorType=3 - dihedral_coeff @dihedral:c3-sy-ne-c2 fourier 2 0.34 3 180.0 7.467 1 180.0 # c111 GA AUE=0.2248 RMSE=0.3231 TorType=3 - dihedral_coeff @dihedral:c3-sy-pe-c2 fourier 1 0.237 3 180.0 # c203 SS AUE=0.3743 RMSE=0.4294 TorType=3 - dihedral_coeff @dihedral:c3-sy-px-c3 fourier 1 0.062 3 0.0 # c216 SS AUE=0.6353 RMSE=0.7537 TorType=3 - dihedral_coeff @dihedral:c3-sy-sy-c3 fourier 1 0.378 2 0.0 # c231 SS AUE=1.1799 RMSE=1.3634 TorType=3 - dihedral_coeff @dihedral:ca-c3-c3-c fourier 1 0.1 3 0.0 # p22 SS AUE=0.8008 RMSE=1.0051 TorType=3 - dihedral_coeff @dihedral:ca-c3-c3-n fourier 1 0.21 3 0.0 # p16 SS AUE=0.6330 RMSE=0.8053 TorType=3 - dihedral_coeff @dihedral:ca-ca-c3-ca fourier 1 0.0 2 180.0 # t1 SS AUE=0.1988 RMSE=0.2606 TorType=3 - dihedral_coeff @dihedral:ca-ca-ce-c2 fourier 1 0.618 2 180.0 # c24 SS AUE=0.2364 RMSE=0.3330 TorType=3 - dihedral_coeff @dihedral:ca-ca-ce-c3 fourier 1 0.54 2 180.0 # set1_4 SS AUE=0.2602 RMSE=0.3333 TorType=3 - dihedral_coeff @dihedral:ca-ca-os-c fourier 1 0.65 2 180.0 # t35b SS AUE=0.2491 RMSE=0.3333 TorType=3 - dihedral_coeff @dihedral:ca-cf-ce-ca fourier 1 8.51 2 180.0 # add6b SS AUE=4.0000 RMSE=5.4296 TorType=3 - dihedral_coeff @dihedral:ca-c-os-c3 fourier 1 2.685 2 180.0 # t36b SS AUE=1.2217 RMSE=1.4489 TorType=3 - dihedral_coeff @dihedral:ca-cp-cp-ca fourier 1 0.795 2 180.0 # c61 SS AUE=0.2914 RMSE=0.3303 TorType=3 - dihedral_coeff @dihedral:ca-nh-c2-c2 fourier 1 1.92 1 180.0 # c30 SS AUE=0.8599 RMSE=1.1406 TorType=3 - dihedral_coeff @dihedral:ca-nh-n2-c2 fourier 3 1.37 3 180.0 2.0 2 0.0 0.0 1 180.0 # c100 GA AUE=2.0208 RMSE=2.4869 TorType=3 - dihedral_coeff @dihedral:ca-nh-n4-c3 fourier 1 0.1 3 0.0 # c129 SS AUE=1.1901 RMSE=1.4071 TorType=3 - dihedral_coeff @dihedral:ca-nh-na-cd fourier 1 0.7 2 0.0 # c142 SS AUE=0.5118 RMSE=0.8838 TorType=3 - dihedral_coeff @dihedral:ca-nh-n-c fourier 1 0.605 2 0.0 # c84 SS AUE=1.2184 RMSE=1.3197 TorType=3 - dihedral_coeff @dihedral:ca-nh-nh-c2 fourier 1 1.49 3 0.0 # set3_10 SS AUE=2.7548 RMSE=3.5233 TorType=3 - dihedral_coeff @dihedral:ca-nh-nh-ca fourier 1 4.59 1 0.0 # c154 SS AUE=3.6427 RMSE=5.6136 TorType=3 - dihedral_coeff @dihedral:ca-nh-no-o fourier 1 0.62 2 180.0 # c155 SS AUE=1.3263 RMSE=1.9039 TorType=3 - dihedral_coeff @dihedral:ca-nh-p3-c3 fourier 2 1.94 2 180.0 0.54 3 0.0 # c159 GA AUE=0.8724 RMSE=1.1678 TorType=3 - dihedral_coeff @dihedral:ca-nh-p5-os fourier 1 0.467 2 0.0 # c161 SS AUE=0.8323 RMSE=0.9798 TorType=3 - dihedral_coeff @dihedral:ca-nh-s4-c3 fourier 2 1.245 2 0.0 0.225 3 0.0 # c164 GA AUE=1.5450 RMSE=1.8592 TorType=3 - dihedral_coeff @dihedral:ca-nh-s6-c3 fourier 1 1.93 3 0.0 # c165 SS AUE=0.7711 RMSE=0.9257 TorType=3 - dihedral_coeff @dihedral:ca-nh-ss-c3 fourier 2 1.29 2 180.0 1.19 1 180.0 # c163 GA AUE=0.9564 RMSE=1.5597 TorType=3 - dihedral_coeff @dihedral:ca-nh-sy-ca fourier 2 0.1 2 180.0 0.99 3 0.0 # add6a SS AUE=0.6854 RMSE=0.9512 TorType=3 - dihedral_coeff @dihedral:ca-os-c-o fourier 1 1.275 2 180.0 # t35a SS AUE=1.2481 RMSE=1.5211 TorType=3 - dihedral_coeff @dihedral:c-c3-c3-n fourier 1 0.21 3 0.0 # p26 SS AUE=1.0437 RMSE=1.3000 TorType=3 - dihedral_coeff @dihedral:c-c3-n-c fourier 2 0.39 2 180.0 0.64 1 0.0 # p18 GA AUE=0.4030 RMSE=0.5768 TorType=3 - dihedral_coeff @dihedral:cc-na-c2-c2 fourier 1 0.728 2 180.0 # c29 SS AUE=0.2592 RMSE=0.3329 TorType=3 - dihedral_coeff @dihedral:cc-na-c2-c3 fourier 1 1.125 2 180.0 # set1_9 SS AUE=0.3784 RMSE=0.4839 TorType=3 - dihedral_coeff @dihedral:cc-na-ca-ca fourier 1 0.603 2 180.0 # c66 SS AUE=0.2705 RMSE=0.3328 TorType=3 - dihedral_coeff @dihedral:cc-na-na-cd fourier 1 0.4 2 0.0 # c141 SS AUE=0.5320 RMSE=0.6402 TorType=3 - dihedral_coeff @dihedral:cc-na-nh-c2 fourier 1 0.7 2 0.0 # set3_9 SS AUE=0.7727 RMSE=0.9375 TorType=3 - dihedral_coeff @dihedral:cc-n-c-c3 fourier 1 0.5 2 180.0 # set2_9 SS AUE=0.2224 RMSE=0.3240 TorType=3 - dihedral_coeff @dihedral:cd-cc-c3-c3 fourier 1 0.157 3 180.0 # p1 SS AUE=0.2727 RMSE=0.3320 TorType=3 - dihedral_coeff @dihedral:cd-na-c3-na fourier 1 0.023 2 0.0 # t16 SS AUE=0.2606 RMSE=0.3332 TorType=3 - dihedral_coeff @dihedral:c-n-c2-c3 fourier 1 1.51 1 180.0 # set1_5 SS AUE=0.6699 RMSE=0.8754 TorType=3 - dihedral_coeff @dihedral:c-n-c3-n fourier 1 2.08 2 0.0 # t17 SS AUE=0.8425 RMSE=1.0798 TorType=3 - dihedral_coeff @dihedral:c-n-ca-ca fourier 1 0.95 2 180.0 # c62 SS AUE=0.8788 RMSE=0.9694 TorType=3 - dihedral_coeff @dihedral:c-n-n-c fourier 2 3.0 2 180.0 2.49 1 0.0 # c79 GA AUE=1.1290 RMSE=1.3734 TorType=3 - dihedral_coeff @dihedral:c-n-nh-c2 fourier 1 0.6 2 0.0 # set3_5 SS AUE=0.7968 RMSE=0.8909 TorType=3 - dihedral_coeff @dihedral:c-os-c-c3 fourier 1 1.98 1 180.0 # set3_29 SS AUE=0.2568 RMSE=0.3303 TorType=3 - dihedral_coeff @dihedral:cz-nh-c3-c3 fourier 1 0.248 2 180.0 # p11 SS AUE=0.2819 RMSE=0.3532 TorType=3 - dihedral_coeff @dihedral:h1-c3-n2-c2 fourier 1 0.165 3 180.0 # c45 SS AUE=0.6984 RMSE=0.9045 TorType=3 - dihedral_coeff @dihedral:h1-c3-n3-c3 fourier 1 0.225 3 0.0 # c46 SS AUE=0.2936 RMSE=0.3481 TorType=3 - dihedral_coeff @dihedral:h1-c3-na-cc fourier 1 0.0 2 180.0 # c48 SS AUE=0.0685 RMSE=0.0813 TorType=3 - dihedral_coeff @dihedral:h1-c3-n-c fourier 1 0.0 2 180.0 # c44 SS AUE=0.1670 RMSE=0.1874 TorType=3 - dihedral_coeff @dihedral:h1-c3-nh-ca fourier 1 0.332 2 0.0 # c49 SS AUE=1.0901 RMSE=1.3252 TorType=3 - dihedral_coeff @dihedral:h1-c3-no-o fourier 1 0.0 2 180.0 # c50 SS AUE=0.0210 RMSE=0.0225 TorType=3 - dihedral_coeff @dihedral:h1-c3-os-p5 fourier 1 0.217 3 0.0 # c56 SS AUE=0.3987 RMSE=0.4985 TorType=3 - dihedral_coeff @dihedral:hc-c3-c2-c3 fourier 1 0.31 2 0.0 # set1_3 SS AUE=0.6796 RMSE=0.8466 TorType=3 - dihedral_coeff @dihedral:hc-c3-c3-i fourier 1 0.21 3 0.0 # m6 SS AUE=0.3234 RMSE=0.3857 TorType=3 - dihedral_coeff @dihedral:hc-c3-c3-n3 fourier 1 0.1 3 0.0 # m12 SS AUE=0.1396 RMSE=0.1646 TorType=3 - dihedral_coeff @dihedral:hc-c3-ca-ca fourier 1 0.0 2 180.0 # c43 SS AUE=0.0203 RMSE=0.0347 TorType=3 - dihedral_coeff @dihedral:hc-c3-p2-c2 fourier 1 0.933 2 180.0 # c53 SS AUE=0.3657 RMSE=0.4529 TorType=3 - dihedral_coeff @dihedral:hc-c3-p3-c3 fourier 1 0.145 3 0.0 # c54 SS AUE=0.2605 RMSE=0.3289 TorType=3 - dihedral_coeff @dihedral:hc-c3-p4-c3 fourier 1 0.05 3 0.0 # c55 SS AUE=0.1589 RMSE=0.2005 TorType=3 - dihedral_coeff @dihedral:hn-n3-c3-c3 fourier 1 0.217 3 0.0 # m20 SS AUE=0.7039 RMSE=0.8271 TorType=3 - dihedral_coeff @dihedral:hn-n4-c2-c2 fourier 1 0.082 3 180.0 # c28 SS AUE=0.6341 RMSE=0.7948 TorType=3 - dihedral_coeff @dihedral:hn-n4-c2-c3 fourier 1 0.087 3 0.0 # set1_8 SS AUE=0.2828 RMSE=0.3296 TorType=3 - dihedral_coeff @dihedral:hn-n4-c3-hx fourier 1 0.109 3 0.0 # c47 SS AUE=0.2716 RMSE=0.3296 TorType=3 - dihedral_coeff @dihedral:hn-n4-n2-c2 fourier 1 8.663 2 180.0 # c98 SS AUE=0.3876 RMSE=0.4783 TorType=3 - dihedral_coeff @dihedral:hn-n4-n3-c3 fourier 1 0.188 3 0.0 # c113 SS AUE=0.3464 RMSE=0.4155 TorType=3 - dihedral_coeff @dihedral:hn-n4-na-cd fourier 1 0.15 3 0.0 # c128 SS AUE=0.1276 RMSE=0.1509 TorType=3 - dihedral_coeff @dihedral:hn-n4-n-c fourier 1 1.445 2 0.0 # c82 SS AUE=0.4066 RMSE=0.5885 TorType=3 - dihedral_coeff @dihedral:hn-n4-nh-c2 fourier 1 0.213 3 0.0 # set3_8 SS AUE=0.2620 RMSE=0.3316 TorType=3 - dihedral_coeff @dihedral:hn-nh-na-cd fourier 1 0.802 2 0.0 # c114 SS AUE=0.2869 RMSE=0.3676 TorType=3 - dihedral_coeff @dihedral:ho-oh-c2-c2 fourier 1 1.12 2 180.0 # c32 SS AUE=0.2661 RMSE=0.3303 TorType=3 - dihedral_coeff @dihedral:ho-oh-c2-c3 fourier 1 1.51 1 180.0 # set1_12 SS AUE=1.5331 RMSE=1.7625 TorType=3 - dihedral_coeff @dihedral:ho-oh-c3-h1 fourier 1 0.113 3 0.0 # c51 SS AUE=0.2631 RMSE=0.3230 TorType=3 - dihedral_coeff @dihedral:ho-oh-ca-ca fourier 1 0.835 2 180.0 # c69 SS AUE=0.2718 RMSE=0.3256 TorType=3 - dihedral_coeff @dihedral:ho-oh-n2-c2 fourier 1 2.37 2 180.0 # c102 SS AUE=0.3163 RMSE=0.3944 TorType=3 - dihedral_coeff @dihedral:ho-oh-n3-c3 fourier 1 1.23 2 0.0 # c117 SS AUE=0.7804 RMSE=0.9479 TorType=3 - dihedral_coeff @dihedral:ho-oh-n4-c3 fourier 1 0.34 3 0.0 # c131 SS AUE=0.4375 RMSE=0.5350 TorType=3 - dihedral_coeff @dihedral:ho-oh-na-cc fourier 1 0.44 2 0.0 # c144 SS AUE=0.2865 RMSE=0.3255 TorType=3 - dihedral_coeff @dihedral:ho-oh-nh-c2 fourier 1 0.85 2 0.0 # set3_12 SS AUE=0.6311 RMSE=0.7217 TorType=3 - dihedral_coeff @dihedral:ho-oh-no-o fourier 1 1.36 2 180.0 # c167 SS AUE=0.2872 RMSE=0.3226 TorType=3 - dihedral_coeff @dihedral:ho-oh-oh-ho fourier 1 1.21 2 0.0 # c177 SS AUE=0.6716 RMSE=0.7402 TorType=3 - dihedral_coeff @dihedral:ho-oh-p2-c2 fourier 1 1.41 2 180.0 # c179 SS AUE=0.6083 RMSE=0.8611 TorType=3 - dihedral_coeff @dihedral:ho-oh-p4-c3 fourier 1 0.83 1 180.0 # c181 SS AUE=0.8966 RMSE=1.0772 TorType=3 - dihedral_coeff @dihedral:ho-oh-p5-o fourier 1 0.367 3 0.0 # c182 SS AUE=0.8891 RMSE=1.0397 TorType=3 - dihedral_coeff @dihedral:hs-sh-c2-c2 fourier 1 0.64 2 180.0 # c38 SS AUE=0.5356 RMSE=0.6146 TorType=3 - dihedral_coeff @dihedral:hs-sh-c2-c3 fourier 1 1.46 1 180.0 # set1_18 SS AUE=1.6292 RMSE=1.8635 TorType=3 - dihedral_coeff @dihedral:hs-sh-c3-h1 fourier 1 0.143 3 0.0 # c57 SS AUE=0.2676 RMSE=0.3251 TorType=3 - dihedral_coeff @dihedral:hs-sh-ca-ca fourier 1 0.105 2 180.0 # c75 SS AUE=0.2588 RMSE=0.3299 TorType=3 - dihedral_coeff @dihedral:hs-sh-n2-c2 fourier 1 1.91 2 180.0 # c108 SS AUE=0.5066 RMSE=0.9568 TorType=3 - dihedral_coeff @dihedral:hs-sh-n3-c3 fourier 1 3.34 2 0.0 # c123 SS AUE=1.0521 RMSE=1.3809 TorType=3 - dihedral_coeff @dihedral:hs-sh-n4-c3 fourier 1 0.5 3 0.0 # c137 SS AUE=1.0514 RMSE=1.3202 TorType=3 - dihedral_coeff @dihedral:hs-sh-na-cc fourier 1 1.255 2 0.0 # c150 SS AUE=0.2920 RMSE=0.3622 TorType=3 - dihedral_coeff @dihedral:hs-sh-nh-c2 fourier 1 0.795 2 0.0 # set3_18 SS AUE=1.0130 RMSE=1.2554 TorType=3 - dihedral_coeff @dihedral:hs-sh-no-o fourier 1 1.3 2 180.0 # c173 SS AUE=0.2229 RMSE=0.2551 TorType=3 - dihedral_coeff @dihedral:hs-sh-oh-ho fourier 1 2.01 2 0.0 # c183 SS AUE=0.2853 RMSE=0.3308 TorType=3 - dihedral_coeff @dihedral:hs-sh-os-c3 fourier 1 1.85 2 0.0 # c192 SS AUE=0.4441 RMSE=0.5536 TorType=3 - dihedral_coeff @dihedral:hs-sh-p2-c2 fourier 1 0.89 2 180.0 # c200 SS AUE=0.2562 RMSE=0.3521 TorType=3 - dihedral_coeff @dihedral:hs-sh-p3-c3 fourier 1 3.6 2 0.0 # c207 SS AUE=0.5012 RMSE=0.6062 TorType=3 - dihedral_coeff @dihedral:hs-sh-p4-c3 fourier 1 0.585 1 180.0 # c213 SS AUE=1.2130 RMSE=1.4705 TorType=3 - dihedral_coeff @dihedral:hs-sh-p5-os fourier 2 2.89 2 0.0 1.29 1 0.0 # c218 GA AUE=0.8635 RMSE=1.2959 TorType=3 - dihedral_coeff @dihedral:hs-sh-sh-hs fourier 1 2.64 2 0.0 # c222 SS AUE=0.2962 RMSE=0.3759 TorType=3 - dihedral_coeff @dihedral:n2-c2-c3-c2 fourier 1 0.558 2 180.0 # t9 SS AUE=0.7685 RMSE=0.9760 TorType=3 - dihedral_coeff @dihedral:n3-c3-c3-c3 fourier 1 0.21 3 0.0 # p8 SS AUE=0.4096 RMSE=0.5005 TorType=3 - dihedral_coeff @dihedral:n3-c3-c3-ca fourier 1 0.1 3 0.0 # m16 SS AUE=0.8325 RMSE=1.0411 TorType=3 - dihedral_coeff @dihedral:n3-c3-n3-hn fourier 1 1.75 2 0.0 # t13 SS AUE=0.6939 RMSE=0.8306 TorType=3 - dihedral_coeff @dihedral:n4-c3-c3-c3 fourier 1 0.21 3 0.0 # p12 SS AUE=0.5399 RMSE=0.6216 TorType=3 - dihedral_coeff @dihedral:n4-c3-n4-hn fourier 1 0.1 3 0.0 # t26 SS AUE=0.0245 RMSE=0.0373 TorType=3 - dihedral_coeff @dihedral:n-c3-c3-c3 fourier 1 0.1 3 0.0 # p23 SS AUE=0.2641 RMSE=0.3317 TorType=3 - dihedral_coeff @dihedral:nh-c3-c3-c3 fourier 1 0.21 3 0.0 # p13 SS AUE=0.8361 RMSE=0.9491 TorType=3 - dihedral_coeff @dihedral:o-c-c3-c3 fourier 1 0.27 2 180.0 # p14 SS AUE=0.2361 RMSE=0.3321 TorType=3 - dihedral_coeff @dihedral:oh-c3-c3-c3 fourier 1 0.21 3 0.0 # p7 SS AUE=0.6517 RMSE=0.7713 TorType=3 - dihedral_coeff @dihedral:oh-c3-c3-c fourier 1 0.21 3 0.0 # p25 SS AUE=0.3653 RMSE=0.6406 TorType=3 - dihedral_coeff @dihedral:oh-c3-c3-n fourier 1 0.101 3 0.0 # p24 SS AUE=0.9998 RMSE=1.2475 TorType=3 - dihedral_coeff @dihedral:oh-c3-oh-ho fourier 1 1.57 2 0.0 # t11 SS AUE=0.6180 RMSE=0.8544 TorType=3 - dihedral_coeff @dihedral:o-no-c2-c2 fourier 1 0.398 2 180.0 # c31 SS AUE=0.2143 RMSE=0.3292 TorType=3 - dihedral_coeff @dihedral:o-no-c2-c3 fourier 1 0.66 2 180.0 # set1_11 SS AUE=0.2915 RMSE=0.3323 TorType=3 - dihedral_coeff @dihedral:o-no-c3-no fourier 1 5.02 2 180.0 # t15 SS AUE=0.7609 RMSE=0.9238 TorType=3 - dihedral_coeff @dihedral:o-no-ca-ca fourier 1 0.7 2 180.0 # c68 SS AUE=0.2638 RMSE=0.3293 TorType=3 - dihedral_coeff @dihedral:o-no-cd-cc fourier 1 1.075 2 180.0 # add6e SS AUE=0.2138 RMSE=0.3290 TorType=3 - dihedral_coeff @dihedral:o-no-n2-c2 fourier 1 1.03 2 180.0 # c101 SS AUE=0.3306 RMSE=0.4189 TorType=3 - dihedral_coeff @dihedral:o-no-n3-c3 fourier 1 2.17 2 180.0 # c116 SS AUE=2.5004 RMSE=3.2115 TorType=3 - dihedral_coeff @dihedral:o-no-n4-c3 fourier 1 1.25 2 180.0 # c130 SS AUE=0.1901 RMSE=0.4144 TorType=3 - dihedral_coeff @dihedral:o-no-na-cc fourier 1 1.09 2 180.0 # c143 SS AUE=0.5033 RMSE=0.6912 TorType=3 - dihedral_coeff @dihedral:o-no-nh-c2 fourier 1 0.0 2 180.0 # set3_11 SS AUE=2.0620 RMSE=2.8356 TorType=3 - dihedral_coeff @dihedral:o-no-no-o fourier 2 0.15 4 180.0 1.45 2 180.0 # c166 GA AUE=0.3903 RMSE=0.4419 TorType=3 - dihedral_coeff @dihedral:o-no-p2-c2 fourier 1 0.99 2 180.0 # c169 SS AUE=0.2765 RMSE=0.3321 TorType=3 - dihedral_coeff @dihedral:o-no-p4-c3 fourier 1 0.502 2 180.0 # c171 SS AUE=0.3449 RMSE=0.3960 TorType=3 - dihedral_coeff @dihedral:o-py-ne-c2 fourier 2 0.9 3 180.0 2.46 1 0.0 # c107 GA AUE=0.4990 RMSE=0.6000 TorType=3 - dihedral_coeff @dihedral:o-s4-c3-s4 fourier 1 1.34 1 180.0 # t25 SS AUE=1.1411 RMSE=1.4982 TorType=3 - dihedral_coeff @dihedral:o-s6-c3-s6 fourier 1 0.092 3 0.0 # t24 SS AUE=0.4257 RMSE=0.4949 TorType=3 - dihedral_coeff @dihedral:os-c-c3-c fourier 2 2.0 2 180.0 1.85 1 180.0 # t42 GA AUE=0.4321 RMSE=0.5299 TorType=3 - dihedral_coeff @dihedral:os-p3-os-c3 fourier 1 2.04 2 0.0 # c189 SS AUE=1.0926 RMSE=1.3514 TorType=3 - dihedral_coeff @dihedral:os-p5-n3-c3 fourier 1 5.0 2 180.0 # c122 SS AUE=2.8241 RMSE=3.6042 TorType=3 - dihedral_coeff @dihedral:os-p5-n4-c3 fourier 1 0.143 3 0.0 # c136 SS AUE=0.4630 RMSE=0.6433 TorType=3 - dihedral_coeff @dihedral:os-p5-na-cc fourier 1 2.18 2 180.0 # c149 SS AUE=0.6556 RMSE=0.9113 TorType=3 - dihedral_coeff @dihedral:os-p5-nh-c2 fourier 1 0.5 2 0.0 # set3_17 SS AUE=0.9578 RMSE=1.1771 TorType=3 - dihedral_coeff @dihedral:os-p5-no-o fourier 2 2.733 2 0.0 0.317 3 0.0 # c172 GA AUE=0.6484 RMSE=0.8206 TorType=3 - dihedral_coeff @dihedral:os-p5-p3-c3 fourier 1 2.005 2 180.0 # c206 SS AUE=1.1482 RMSE=1.4324 TorType=3 - dihedral_coeff @dihedral:os-p5-ss-c3 fourier 1 4.467 2 180.0 # c219 SS AUE=0.9050 RMSE=1.1227 TorType=3 - dihedral_coeff @dihedral:os-py-ca-ca fourier 1 1.8 2 180.0 # c74 SS AUE=0.8528 RMSE=1.0796 TorType=3 - dihedral_coeff @dihedral:os-py-ce-c2 fourier 1 1.767 2 180.0 # c37 SS AUE=0.8275 RMSE=1.0644 TorType=3 - dihedral_coeff @dihedral:os-py-ce-c3 fourier 1 4.2 2 180.0 # set1_17 SS AUE=0.9222 RMSE=1.1571 TorType=3 - dihedral_coeff @dihedral:os-py-pe-c2 fourier 1 2.567 1 0.0 # c199 SS AUE=0.6931 RMSE=0.8807 TorType=3 - dihedral_coeff @dihedral:os-py-py-c3 fourier 1 0.386 2 0.0 # c212 SS AUE=0.6618 RMSE=0.8385 TorType=3 - dihedral_coeff @dihedral:os-py-py-os fourier 1 0.387 2 0.0 # c217 SS AUE=0.6636 RMSE=1.0913 TorType=3 - dihedral_coeff @dihedral:os-py-sx-c3 fourier 1 0.348 3 0.0 # c220 SS AUE=0.6436 RMSE=0.8137 TorType=3 - dihedral_coeff @dihedral:os-py-sy-c3 fourier 2 2.86 2 0.0 0.38 1 0.0 # c221 GA AUE=1.1694 RMSE=1.4143 TorType=3 - dihedral_coeff @dihedral:p3-c3-p3-hp fourier 1 0.215 3 0.0 # t19 SS AUE=1.0811 RMSE=1.2418 TorType=3 - dihedral_coeff @dihedral:s-c-c3-c fourier 1 0.332 2 180.0 # t10 SS AUE=0.9021 RMSE=1.2368 TorType=3 - dihedral_coeff @dihedral:sh-c3-c3-n fourier 1 0.21 3 0.0 # p4 SS AUE=1.1296 RMSE=1.3941 TorType=3 - dihedral_coeff @dihedral:sh-c3-sh-hs fourier 1 0.083 3 0.0 # t22 SS AUE=0.4554 RMSE=0.5406 TorType=3 - dihedral_coeff @dihedral:ss-c3-ss-c3 fourier 1 0.497 3 0.0 # t23 SS AUE=0.5714 RMSE=0.8553 TorType=3 - dihedral_coeff @dihedral:c3-c3-ca-ca fourier 1 0.245 2 180.0 # m15,m17 SS AUE=0.2499 RMSE=0.3414 TorType=3 - dihedral_coeff @dihedral:c3-c3-c-o fourier 3 0.03 2 180.0 0.55 3 180.0 0.74 1 0.0 # sialic1,t37,t41 GA AUE=0.7374 RMSE=0.9897 TorType=3 - dihedral_coeff @dihedral:c3-c3-os-c3 fourier 3 0.91 3 0.0 1.0 2 0.0 0.0 1 0.0 # lactose1,ccoc GA AUE=1.5236 RMSE=2.4206 TorType=3 - dihedral_coeff @dihedral:ca-ca-c-o fourier 1 0.5225 2 180.0 # phcooh,t36a SS AUE=0.2702 RMSE=0.3317 TorType=3 - dihedral_coeff @dihedral:o-c-c3-c fourier 2 1.36 1 0.0 0.18 3 180.0 # t6,t7,t8 GA AUE=0.3790 RMSE=0.4991 TorType=3 - dihedral_coeff @dihedral:os-c3-c-o fourier 3 0.63 2 180.0 1.0 3 180.0 0.08 1 0.0 # iduronic2,t39,t40 GA AUE=1.0545 RMSE=1.4852 TorType=3 - dihedral_coeff @dihedral:c2-ce-cs-c3 fourier 1 2.18 2 0.0 # set2_2 SS AUE=0.8412 RMSE=1.0280 TorType=3 - dihedral_coeff @dihedral:c2-ce-c-c3 fourier 1 2.97 2 0.0 # c2 SS AUE=0.5377 RMSE=0.6518 TorType=3 - dihedral_coeff @dihedral:c2-ce-ce-c2 fourier 1 0.5 2 180.0 # c232,t3 SS AUE=0.7154 RMSE=0.9564 TorType=3 - dihedral_coeff @dihedral:c2-n-c-c3 fourier 1 0.77 1 180.0 # set3_1 SS AUE=1.1124 RMSE=1.4578 TorType=3 - dihedral_coeff @dihedral:c2-n-cs-c3 fourier 1 2.833 2 180.0 # set3_27 SS AUE=0.3805 RMSE=0.4661 TorType=3 - dihedral_coeff @dihedral:c2-ne-c-c3 fourier 1 2.08 1 180.0 # c6 SS AUE=0.4876 RMSE=0.8222 TorType=3 - dihedral_coeff @dihedral:c2-ne-cs-c3 fourier 1 4.67 1 180.0 # set2_6 SS AUE=1.2531 RMSE=1.5945 TorType=3 - dihedral_coeff @dihedral:c2-pe-c-c3 fourier 1 1.75 1 180.0 # c14 SS AUE=1.0447 RMSE=1.2490 TorType=3 - dihedral_coeff @dihedral:c2-pe-cs-c3 fourier 1 2.96 1 180.0 # set2_14 SS AUE=0.8598 RMSE=1.0604 TorType=3 - dihedral_coeff @dihedral:c3-cs-cs-c3 fourier 1 0.455 2 180.0 # set3_23 SS AUE=0.7278 RMSE=1.0389 TorType=3 - dihedral_coeff @dihedral:c3-c-c-c3 fourier 1 0.512 2 180.0 # c1 SS AUE=0.2443 RMSE=0.3313 TorType=3 - dihedral_coeff @dihedral:c3-c-cs-c3 fourier 1 0.8 2 180.0 # set2_1 SS AUE=1.0068 RMSE=1.3922 TorType=3 - dihedral_coeff @dihedral:c3-c-n-ca fourier 2 0.75 2 180.0 0.5 3 0.0 # c10 GA AUE=1.0418 RMSE=1.1578 TorType=3 - dihedral_coeff @dihedral:c3-cs-n-ca fourier 1 3.913 2 180.0 # set2_10 SS AUE=1.3234 RMSE=1.7703 TorType=3 - dihedral_coeff @dihedral:c3-n7-c3-c3 fourier 2 0.02 3 180.0 0.05 2 0.0 # m13 GA AUE=0.3404 RMSE=0.4405 TorType=3 - dihedral_coeff @dihedral:c3-n3-c3-c3 fourier 2 0.58 3 0.0 0.28 2 180.0 # m14 GA AUE=0.4298 RMSE=0.5205 TorType=3 - dihedral_coeff @dihedral:c3-n-cs-c3 fourier 2 2.0 2 180.0 2.31 1 0.0 # set2_7 GA AUE=0.7571 RMSE=0.9582 TorType=3 - dihedral_coeff @dihedral:c3-nu-ca-ca fourier 1 0.55 2 180.0 # c67 SS AUE=0.5825 RMSE=0.8345 TorType=3 - dihedral_coeff @dihedral:c3-nh-ca-ca fourier 1 0.733 2 180.0 # c64 SS AUE=0.6264 RMSE=0.7797 TorType=3 - dihedral_coeff @dihedral:c3-os-cs-c3 fourier 3 0.12 1 0.0 3.47 2 180.0 0.73 3 0.0 # set2_13 GA AUE=0.2180 RMSE=0.2948 TorType=3 - dihedral_coeff @dihedral:c3-p3-c-c3 fourier 1 1.538 2 180.0 # c15 SS AUE=0.3737 RMSE=0.4391 TorType=3 - dihedral_coeff @dihedral:c3-p3-cs-c3 fourier 1 2.05 2 180.0 # set2_15 SS AUE=0.4669 RMSE=0.6407 TorType=3 - dihedral_coeff @dihedral:c3-ss-c-c3 fourier 1 2.1 2 180.0 # c19 SS AUE=0.9147 RMSE=1.1012 TorType=3 - dihedral_coeff @dihedral:c3-ss-cs-c3 fourier 1 3.585 2 180.0 # set2_19 SS AUE=0.3546 RMSE=0.4561 TorType=3 - dihedral_coeff @dihedral:c3-sx-c-c3 fourier 2 0.95 2 0.0 1.46 1 180.0 # c20 GA AUE=1.4077 RMSE=1.8160 TorType=3 - dihedral_coeff @dihedral:c3-sx-cs-c3 fourier 2 0.0 2 180.0 0.82 1 180.0 # set2_20 GA AUE=1.3014 RMSE=1.5331 TorType=3 - dihedral_coeff @dihedral:c3-sy-cs-c3 fourier 1 0.167 2 0.0 # set2_21 SS AUE=0.4320 RMSE=0.5527 TorType=3 - dihedral_coeff @dihedral:c3-sy-c-c3 fourier 1 0.833 2 0.0 # c21 SS AUE=1.1437 RMSE=1.4496 TorType=3 - dihedral_coeff @dihedral:ca-ca-c-c3 fourier 1 0.552 2 180.0 # c4 SS AUE=0.2254 RMSE=0.3313 TorType=3 - dihedral_coeff @dihedral:ca-ca-cs-c3 fourier 1 0.63 2 180.0 # set2_4 SS AUE=0.2690 RMSE=0.3277 TorType=3 - dihedral_coeff @dihedral:c-c3-c3-c3 fourier 1 0.1 3 0.0 # p15,p21 SS AUE=0.6594 RMSE=0.8092 TorType=3 - dihedral_coeff @dihedral:c-n-cs-c3 fourier 1 0.57 2 0.0 # set2_5 SS AUE=1.0844 RMSE=1.5574 TorType=3 - dihedral_coeff @dihedral:c-n-c-c3 fourier 2 0.0 2 180.0 1.72 1 180.0 # set3_28 GA AUE=1.6503 RMSE=2.2241 TorType=3 - dihedral_coeff @dihedral:hc-c3-c-c3 fourier 1 0.0 2 0.0 # c3 SS AUE=0.0845 RMSE=0.1001 TorType=3 - dihedral_coeff @dihedral:hc-c3-cs-c3 fourier 1 0.665 2 0.0 # set2_3 SS AUE=0.5619 RMSE=0.7242 TorType=3 - dihedral_coeff @dihedral:hn-n4-c-c3 fourier 2 1.025 2 180.0 0.365 4 180.0 # c8 GA AUE=0.2852 RMSE=0.3192 TorType=3 - dihedral_coeff @dihedral:hn-n4-cs-c3 fourier 2 0.95 2 180.0 0.745 4 0.0 # set2_8 GA AUE=0.7027 RMSE=0.8556 TorType=3 - dihedral_coeff @dihedral:ho-oh-c-c3 fourier 1 1.78 2 180.0 # c12 SS AUE=0.3293 RMSE=0.3814 TorType=3 - dihedral_coeff @dihedral:ho-oh-cs-c3 fourier 1 2.92 2 180.0 # set2_12 SS AUE=0.3286 RMSE=0.4081 TorType=3 - dihedral_coeff @dihedral:hs-sh-cs-c3 fourier 2 2.69 2 180.0 1.39 1 180.0 # set2_18 GA AUE=0.2516 RMSE=0.2978 TorType=3 - dihedral_coeff @dihedral:o-n-c-c3 fourier 1 0.37 2 180.0 # c11 SS AUE=0.3392 RMSE=0.4173 TorType=3 - dihedral_coeff @dihedral:o-n-cs-c3 fourier 1 0.52 2 0.0 # set2_11 SS AUE=0.2859 RMSE=0.3263 TorType=3 - dihedral_coeff @dihedral:o-p5-c3-p5 fourier 2 2.59 2 180.0 3.17 1 0.0 # t20 GA AUE=1.4330 RMSE=1.6847 TorType=3 - dihedral_coeff @dihedral:os-py-c-c3 fourier 1 2.37 2 0.0 # c17 SS AUE=1.1966 RMSE=1.4736 TorType=3 - dihedral_coeff @dihedral:os-py-cs-c3 fourier 1 0.5 2 0.0 # set2_17 SS AUE=0.8458 RMSE=1.0943 TorType=3 - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:* - @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:* - @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:* - @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:* - @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:* - @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:* - @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:* - @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:* - @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:* - @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:* - @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:* - @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:* - @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:* - @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:* - @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:* - @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:* - @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:* - @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:* - @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:* - @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:* - @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:* - @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* - @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* - @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:* - @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:* - @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:* - @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:* - @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:* - @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:* - @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:* - @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:* - @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:* - @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:* - @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:* - @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:* - @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:* - @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:* - @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:* - @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:* - @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:* - @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:* - @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:* - @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:* - @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:* - @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:* - @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:* - @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:* - @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:* - @dihedral:X-c1-c2-X @atom:* @atom:c1 @atom:c2 @atom:* - @dihedral:X-c1-c3-X @atom:* @atom:c1 @atom:c3 @atom:* - @dihedral:X-c1-ca-X @atom:* @atom:c1 @atom:ca @atom:* - @dihedral:X-c1-cc-X @atom:* @atom:c1 @atom:cc @atom:* - @dihedral:X-c1-cd-X @atom:* @atom:c1 @atom:cd @atom:* - @dihedral:X-c1-ce-X @atom:* @atom:c1 @atom:ce @atom:* - @dihedral:X-c1-cf-X @atom:* @atom:c1 @atom:cf @atom:* - @dihedral:X-c1-cu-X @atom:* @atom:c1 @atom:cu @atom:* - @dihedral:X-c1-cv-X @atom:* @atom:c1 @atom:cv @atom:* - @dihedral:X-c1-cx-X @atom:* @atom:c1 @atom:cx @atom:* - @dihedral:X-c1-cy-X @atom:* @atom:c1 @atom:cy @atom:* - @dihedral:X-c1-n-X @atom:* @atom:c1 @atom:n @atom:* - @dihedral:X-c1-n2-X @atom:* @atom:c1 @atom:n2 @atom:* - @dihedral:X-c1-n3-X @atom:* @atom:c1 @atom:n3 @atom:* - @dihedral:X-c1-n4-X @atom:* @atom:c1 @atom:n4 @atom:* - @dihedral:X-c1-na-X @atom:* @atom:c1 @atom:na @atom:* - @dihedral:X-c1-nb-X @atom:* @atom:c1 @atom:nb @atom:* - @dihedral:X-c1-nc-X @atom:* @atom:c1 @atom:nc @atom:* - @dihedral:X-c1-nd-X @atom:* @atom:c1 @atom:nd @atom:* - @dihedral:X-c1-ne-X @atom:* @atom:c1 @atom:ne @atom:* - @dihedral:X-c1-nf-X @atom:* @atom:c1 @atom:nf @atom:* - @dihedral:X-c1-nh-X @atom:* @atom:c1 @atom:nh @atom:* - @dihedral:X-c1-no-X @atom:* @atom:c1 @atom:no @atom:* - @dihedral:X-c1-oh-X @atom:* @atom:c1 @atom:oh @atom:* - @dihedral:X-c1-os-X @atom:* @atom:c1 @atom:os @atom:* - @dihedral:X-c1-p2-X @atom:* @atom:c1 @atom:p2 @atom:* - @dihedral:X-c1-pb-X @atom:* @atom:c1 @atom:pb @atom:* - @dihedral:X-c1-pc-X @atom:* @atom:c1 @atom:pc @atom:* - @dihedral:X-c1-pd-X @atom:* @atom:c1 @atom:pd @atom:* - @dihedral:X-c1-pe-X @atom:* @atom:c1 @atom:pe @atom:* - @dihedral:X-c1-pf-X @atom:* @atom:c1 @atom:pf @atom:* - @dihedral:X-c1-p3-X @atom:* @atom:c1 @atom:p3 @atom:* - @dihedral:X-c1-p4-X @atom:* @atom:c1 @atom:p4 @atom:* - @dihedral:X-c1-px-X @atom:* @atom:c1 @atom:px @atom:* - @dihedral:X-c1-p5-X @atom:* @atom:c1 @atom:p5 @atom:* - @dihedral:X-c1-py-X @atom:* @atom:c1 @atom:py @atom:* - @dihedral:X-c1-s2-X @atom:* @atom:c1 @atom:s2 @atom:* - @dihedral:X-c1-sh-X @atom:* @atom:c1 @atom:sh @atom:* - @dihedral:X-c1-ss-X @atom:* @atom:c1 @atom:ss @atom:* - @dihedral:X-c1-s4-X @atom:* @atom:c1 @atom:s4 @atom:* - @dihedral:X-c1-sx-X @atom:* @atom:c1 @atom:sx @atom:* - @dihedral:X-c1-s6-X @atom:* @atom:c1 @atom:s6 @atom:* - @dihedral:X-c1-sy-X @atom:* @atom:c1 @atom:sy @atom:* - @dihedral:X-c2-c2-X @atom:* @atom:c2 @atom:c2 @atom:* - @dihedral:X-c2-ce-X @atom:* @atom:c2 @atom:ce @atom:* - @dihedral:X-c2-cf-X @atom:* @atom:c2 @atom:cf @atom:* - @dihedral:X-ce-cf-X @atom:* @atom:ce @atom:cf @atom:* - @dihedral:X-ce-ce-X @atom:* @atom:ce @atom:ce @atom:* - @dihedral:X-cf-cf-X @atom:* @atom:cf @atom:cf @atom:* - @dihedral:X-cc-cd-X @atom:* @atom:cc @atom:cd @atom:* - @dihedral:X-cc-cc-X @atom:* @atom:cc @atom:cc @atom:* - @dihedral:X-cd-cd-X @atom:* @atom:cd @atom:cd @atom:* - @dihedral:X-c2-c3-X @atom:* @atom:c2 @atom:c3 @atom:* - @dihedral:X-c2-ca-X @atom:* @atom:c2 @atom:ca @atom:* - @dihedral:X-c2-n-X @atom:* @atom:c2 @atom:n @atom:* - @dihedral:X-c2-n2-X @atom:* @atom:c2 @atom:n2 @atom:* - @dihedral:X-c2-ne-X @atom:* @atom:c2 @atom:ne @atom:* - @dihedral:X-c2-nf-X @atom:* @atom:c2 @atom:nf @atom:* - @dihedral:X-ce-ne-X @atom:* @atom:ce @atom:ne @atom:* - @dihedral:X-cf-nf-X @atom:* @atom:cf @atom:nf @atom:* - @dihedral:X-c2-nc-X @atom:* @atom:c2 @atom:nc @atom:* - @dihedral:X-c2-nd-X @atom:* @atom:c2 @atom:nd @atom:* - @dihedral:X-cc-nd-X @atom:* @atom:cc @atom:nd @atom:* - @dihedral:X-cd-nc-X @atom:* @atom:cd @atom:nc @atom:* - @dihedral:X-cc-nc-X @atom:* @atom:cc @atom:nc @atom:* - @dihedral:X-cd-nd-X @atom:* @atom:cd @atom:nd @atom:* - @dihedral:X-c2-n3-X @atom:* @atom:c2 @atom:n3 @atom:* - @dihedral:X-c2-n4-X @atom:* @atom:c2 @atom:n4 @atom:* - @dihedral:X-c2-na-X @atom:* @atom:c2 @atom:na @atom:* - @dihedral:X-cc-na-X @atom:* @atom:cc @atom:na @atom:* - @dihedral:X-cd-na-X @atom:* @atom:cd @atom:na @atom:* - @dihedral:X-c2-nh-X @atom:* @atom:c2 @atom:nh @atom:* - @dihedral:X-c2-no-X @atom:* @atom:c2 @atom:no @atom:* - @dihedral:X-c2-oh-X @atom:* @atom:c2 @atom:oh @atom:* - @dihedral:X-c2-os-X @atom:* @atom:c2 @atom:os @atom:* - @dihedral:X-c2-p2-X @atom:* @atom:c2 @atom:p2 @atom:* - @dihedral:X-c2-pe-X @atom:* @atom:c2 @atom:pe @atom:* - @dihedral:X-c2-pf-X @atom:* @atom:c2 @atom:pf @atom:* - @dihedral:X-ce-pf-X @atom:* @atom:ce @atom:pf @atom:* - @dihedral:X-ce-pe-X @atom:* @atom:ce @atom:pe @atom:* - @dihedral:X-cf-pf-X @atom:* @atom:cf @atom:pf @atom:* - @dihedral:X-c2-pc-X @atom:* @atom:c2 @atom:pc @atom:* - @dihedral:X-c2-pd-X @atom:* @atom:c2 @atom:pd @atom:* - @dihedral:X-cc-pc-X @atom:* @atom:cc @atom:pc @atom:* - @dihedral:X-cc-pd-X @atom:* @atom:cc @atom:pd @atom:* - @dihedral:X-cd-pc-X @atom:* @atom:cd @atom:pc @atom:* - @dihedral:X-cd-pd-X @atom:* @atom:cd @atom:pd @atom:* - @dihedral:X-c2-p3-X @atom:* @atom:c2 @atom:p3 @atom:* - @dihedral:X-c2-p4-X @atom:* @atom:c2 @atom:p4 @atom:* - @dihedral:X-ce-p4-X @atom:* @atom:ce @atom:p4 @atom:* - @dihedral:X-cf-p4-X @atom:* @atom:cf @atom:p4 @atom:* - @dihedral:X-c2-px-X @atom:* @atom:c2 @atom:px @atom:* - @dihedral:X-ce-px-X @atom:* @atom:ce @atom:px @atom:* - @dihedral:X-cf-px-X @atom:* @atom:cf @atom:px @atom:* - @dihedral:X-c2-p5-X @atom:* @atom:c2 @atom:p5 @atom:* - @dihedral:X-ce-p5-X @atom:* @atom:ce @atom:p5 @atom:* - @dihedral:X-cf-p5-X @atom:* @atom:cf @atom:p5 @atom:* - @dihedral:X-c2-py-X @atom:* @atom:c2 @atom:py @atom:* - @dihedral:X-ce-py-X @atom:* @atom:ce @atom:py @atom:* - @dihedral:X-cf-py-X @atom:* @atom:cf @atom:py @atom:* - @dihedral:X-c2-sh-X @atom:* @atom:c2 @atom:sh @atom:* - @dihedral:X-c2-ss-X @atom:* @atom:c2 @atom:ss @atom:* - @dihedral:X-c2-s4-X @atom:* @atom:c2 @atom:s4 @atom:* - @dihedral:X-ce-s4-X @atom:* @atom:ce @atom:s4 @atom:* - @dihedral:X-cf-s4-X @atom:* @atom:cf @atom:s4 @atom:* - @dihedral:X-c2-sx-X @atom:* @atom:c2 @atom:sx @atom:* - @dihedral:X-ce-sx-X @atom:* @atom:ce @atom:sx @atom:* - @dihedral:X-cf-sx-X @atom:* @atom:cf @atom:sx @atom:* - @dihedral:X-c2-s6-X @atom:* @atom:c2 @atom:s6 @atom:* - @dihedral:X-ce-s6-X @atom:* @atom:ce @atom:s6 @atom:* - @dihedral:X-cf-s6-X @atom:* @atom:cf @atom:s6 @atom:* - @dihedral:X-c2-sy-X @atom:* @atom:c2 @atom:sy @atom:* - @dihedral:X-ce-sy-X @atom:* @atom:ce @atom:sy @atom:* - @dihedral:X-cf-sy-X @atom:* @atom:cf @atom:sy @atom:* - @dihedral:X-c3-c3-X @atom:* @atom:c3 @atom:c3 @atom:* - @dihedral:X-cx-cx-X @atom:* @atom:cx @atom:cx @atom:* - @dihedral:X-cy-cy-X @atom:* @atom:cy @atom:cy @atom:* - @dihedral:X-c3-ca-X @atom:* @atom:c3 @atom:ca @atom:* - @dihedral:X-c3-n-X @atom:* @atom:c3 @atom:n @atom:* - @dihedral:X-cx-n-X @atom:* @atom:cx @atom:n @atom:* - @dihedral:X-cy-n-X @atom:* @atom:cy @atom:n @atom:* - @dihedral:X-c3-n2-X @atom:* @atom:c3 @atom:n2 @atom:* - @dihedral:X-c3-ne-X @atom:* @atom:c3 @atom:ne @atom:* - @dihedral:X-c3-nf-X @atom:* @atom:c3 @atom:nf @atom:* - @dihedral:X-c3-n3-X @atom:* @atom:c3 @atom:n3 @atom:* - @dihedral:X-c3-n4-X @atom:* @atom:c3 @atom:n4 @atom:* - @dihedral:X-c3-na-X @atom:* @atom:c3 @atom:na @atom:* - @dihedral:X-c3-nh-X @atom:* @atom:c3 @atom:nh @atom:* - @dihedral:X-c3-no-X @atom:* @atom:c3 @atom:no @atom:* - @dihedral:X-c3-oh-X @atom:* @atom:c3 @atom:oh @atom:* - @dihedral:X-c3-os-X @atom:* @atom:c3 @atom:os @atom:* - @dihedral:X-c3-p2-X @atom:* @atom:c3 @atom:p2 @atom:* - @dihedral:X-c3-pe-X @atom:* @atom:c3 @atom:pe @atom:* - @dihedral:X-c3-pf-X @atom:* @atom:c3 @atom:pf @atom:* - @dihedral:X-c3-p3-X @atom:* @atom:c3 @atom:p3 @atom:* - @dihedral:X-c3-p4-X @atom:* @atom:c3 @atom:p4 @atom:* - @dihedral:X-c3-px-X @atom:* @atom:c3 @atom:px @atom:* - @dihedral:X-c3-p5-X @atom:* @atom:c3 @atom:p5 @atom:* - @dihedral:X-c3-py-X @atom:* @atom:c3 @atom:py @atom:* - @dihedral:X-c3-sh-X @atom:* @atom:c3 @atom:sh @atom:* - @dihedral:X-c3-ss-X @atom:* @atom:c3 @atom:ss @atom:* - @dihedral:X-c3-s4-X @atom:* @atom:c3 @atom:s4 @atom:* - @dihedral:X-c3-sx-X @atom:* @atom:c3 @atom:sx @atom:* - @dihedral:X-c3-s6-X @atom:* @atom:c3 @atom:s6 @atom:* - @dihedral:X-c3-sy-X @atom:* @atom:c3 @atom:sy @atom:* - @dihedral:X-c3-cc-X @atom:* @atom:c3 @atom:cc @atom:* - @dihedral:X-c3-cd-X @atom:* @atom:c3 @atom:cd @atom:* - @dihedral:X-ca-ca-X @atom:* @atom:ca @atom:ca @atom:* - @dihedral:X-ca-cp-X @atom:* @atom:ca @atom:cp @atom:* - @dihedral:X-ca-cq-X @atom:* @atom:ca @atom:cq @atom:* - @dihedral:X-cp-cp-X @atom:* @atom:cp @atom:cp @atom:* - @dihedral:X-cq-cq-X @atom:* @atom:cq @atom:cq @atom:* - @dihedral:X-ca-n-X @atom:* @atom:ca @atom:n @atom:* - @dihedral:X-ca-n2-X @atom:* @atom:ca @atom:n2 @atom:* - @dihedral:X-ca-ne-X @atom:* @atom:ca @atom:ne @atom:* - @dihedral:X-ca-nf-X @atom:* @atom:ca @atom:nf @atom:* - @dihedral:X-ca-n4-X @atom:* @atom:ca @atom:n4 @atom:* - @dihedral:X-ca-na-X @atom:* @atom:ca @atom:na @atom:* - @dihedral:X-ca-nb-X @atom:* @atom:ca @atom:nb @atom:* - @dihedral:X-ca-nc-X @atom:* @atom:ca @atom:nc @atom:* - @dihedral:X-ca-nd-X @atom:* @atom:ca @atom:nd @atom:* - @dihedral:X-ca-nh-X @atom:* @atom:ca @atom:nh @atom:* - @dihedral:X-cc-nh-X @atom:* @atom:cc @atom:nh @atom:* - @dihedral:X-cd-nh-X @atom:* @atom:cd @atom:nh @atom:* - @dihedral:X-ca-no-X @atom:* @atom:ca @atom:no @atom:* - @dihedral:X-ca-oh-X @atom:* @atom:ca @atom:oh @atom:* - @dihedral:X-ca-os-X @atom:* @atom:ca @atom:os @atom:* - @dihedral:X-ca-p2-X @atom:* @atom:ca @atom:p2 @atom:* - @dihedral:X-ca-pe-X @atom:* @atom:ca @atom:pe @atom:* - @dihedral:X-ca-pf-X @atom:* @atom:ca @atom:pf @atom:* - @dihedral:X-ca-pc-X @atom:* @atom:ca @atom:pc @atom:* - @dihedral:X-ca-pd-X @atom:* @atom:ca @atom:pd @atom:* - @dihedral:X-ca-p3-X @atom:* @atom:ca @atom:p3 @atom:* - @dihedral:X-ca-p4-X @atom:* @atom:ca @atom:p4 @atom:* - @dihedral:X-ca-px-X @atom:* @atom:ca @atom:px @atom:* - @dihedral:X-ca-p5-X @atom:* @atom:ca @atom:p5 @atom:* - @dihedral:X-ca-py-X @atom:* @atom:ca @atom:py @atom:* - @dihedral:X-ca-sh-X @atom:* @atom:ca @atom:sh @atom:* - @dihedral:X-ca-ss-X @atom:* @atom:ca @atom:ss @atom:* - @dihedral:X-ca-s4-X @atom:* @atom:ca @atom:s4 @atom:* - @dihedral:X-ca-sx-X @atom:* @atom:ca @atom:sx @atom:* - @dihedral:X-ca-s6-X @atom:* @atom:ca @atom:s6 @atom:* - @dihedral:X-ca-sy-X @atom:* @atom:ca @atom:sy @atom:* - @dihedral:X-n-cc-X @atom:* @atom:n @atom:cc @atom:* - @dihedral:X-n-cd-X @atom:* @atom:n @atom:cd @atom:* - @dihedral:X-n-n-X @atom:* @atom:n @atom:n @atom:* - @dihedral:X-n-n2-X @atom:* @atom:n @atom:n2 @atom:* - @dihedral:X-n-ne-X @atom:* @atom:n @atom:ne @atom:* - @dihedral:X-n-nf-X @atom:* @atom:n @atom:nf @atom:* - @dihedral:X-n-n3-X @atom:* @atom:n @atom:n3 @atom:* - @dihedral:X-n-n4-X @atom:* @atom:n @atom:n4 @atom:* - @dihedral:X-n-na-X @atom:* @atom:n @atom:na @atom:* - @dihedral:X-n-nc-X @atom:* @atom:n @atom:nc @atom:* - @dihedral:X-n-nd-X @atom:* @atom:n @atom:nd @atom:* - @dihedral:X-n-nh-X @atom:* @atom:n @atom:nh @atom:* - @dihedral:X-n-no-X @atom:* @atom:n @atom:no @atom:* - @dihedral:X-n-oh-X @atom:* @atom:n @atom:oh @atom:* - @dihedral:X-n-os-X @atom:* @atom:n @atom:os @atom:* - @dihedral:X-n-p2-X @atom:* @atom:n @atom:p2 @atom:* - @dihedral:X-n-pe-X @atom:* @atom:n @atom:pe @atom:* - @dihedral:X-n-pf-X @atom:* @atom:n @atom:pf @atom:* - @dihedral:X-n-pc-X @atom:* @atom:n @atom:pc @atom:* - @dihedral:X-n-pd-X @atom:* @atom:n @atom:pd @atom:* - @dihedral:X-n-p3-X @atom:* @atom:n @atom:p3 @atom:* - @dihedral:X-n-p4-X @atom:* @atom:n @atom:p4 @atom:* - @dihedral:X-n-px-X @atom:* @atom:n @atom:px @atom:* - @dihedral:X-n-p5-X @atom:* @atom:n @atom:p5 @atom:* - @dihedral:X-n-py-X @atom:* @atom:n @atom:py @atom:* - @dihedral:X-n-sh-X @atom:* @atom:n @atom:sh @atom:* - @dihedral:X-n-ss-X @atom:* @atom:n @atom:ss @atom:* - @dihedral:X-n-s4-X @atom:* @atom:n @atom:s4 @atom:* - @dihedral:X-n-sx-X @atom:* @atom:n @atom:sx @atom:* - @dihedral:X-n-s6-X @atom:* @atom:n @atom:s6 @atom:* - @dihedral:X-n-sy-X @atom:* @atom:n @atom:sy @atom:* - @dihedral:X-n1-c2-X @atom:* @atom:n1 @atom:c2 @atom:* - @dihedral:X-n1-c3-X @atom:* @atom:n1 @atom:c3 @atom:* - @dihedral:X-n1-ca-X @atom:* @atom:n1 @atom:ca @atom:* - @dihedral:X-n1-cc-X @atom:* @atom:n1 @atom:cc @atom:* - @dihedral:X-n1-cd-X @atom:* @atom:n1 @atom:cd @atom:* - @dihedral:X-n1-ce-X @atom:* @atom:n1 @atom:ce @atom:* - @dihedral:X-n1-cf-X @atom:* @atom:n1 @atom:cf @atom:* - @dihedral:X-n1-cu-X @atom:* @atom:n1 @atom:cu @atom:* - @dihedral:X-n1-cv-X @atom:* @atom:n1 @atom:cv @atom:* - @dihedral:X-n1-cx-X @atom:* @atom:n1 @atom:cx @atom:* - @dihedral:X-n1-cy-X @atom:* @atom:n1 @atom:cy @atom:* - @dihedral:X-n1-n-X @atom:* @atom:n1 @atom:n @atom:* - @dihedral:X-n1-n1-X @atom:* @atom:n1 @atom:n1 @atom:* - @dihedral:X-n1-n2-X @atom:* @atom:n1 @atom:n2 @atom:* - @dihedral:X-n1-n3-X @atom:* @atom:n1 @atom:n3 @atom:* - @dihedral:X-n1-n4-X @atom:* @atom:n1 @atom:n4 @atom:* - @dihedral:X-n1-na-X @atom:* @atom:n1 @atom:na @atom:* - @dihedral:X-n1-nb-X @atom:* @atom:n1 @atom:nb @atom:* - @dihedral:X-n1-nc-X @atom:* @atom:n1 @atom:nc @atom:* - @dihedral:X-n1-nd-X @atom:* @atom:n1 @atom:nd @atom:* - @dihedral:X-n1-ne-X @atom:* @atom:n1 @atom:ne @atom:* - @dihedral:X-n1-nf-X @atom:* @atom:n1 @atom:nf @atom:* - @dihedral:X-n1-nh-X @atom:* @atom:n1 @atom:nh @atom:* - @dihedral:X-n1-no-X @atom:* @atom:n1 @atom:no @atom:* - @dihedral:X-n1-oh-X @atom:* @atom:n1 @atom:oh @atom:* - @dihedral:X-n1-os-X @atom:* @atom:n1 @atom:os @atom:* - @dihedral:X-n1-p2-X @atom:* @atom:n1 @atom:p2 @atom:* - @dihedral:X-n1-pb-X @atom:* @atom:n1 @atom:pb @atom:* - @dihedral:X-n1-pc-X @atom:* @atom:n1 @atom:pc @atom:* - @dihedral:X-n1-pd-X @atom:* @atom:n1 @atom:pd @atom:* - @dihedral:X-n1-pe-X @atom:* @atom:n1 @atom:pe @atom:* - @dihedral:X-n1-pf-X @atom:* @atom:n1 @atom:pf @atom:* - @dihedral:X-n1-p3-X @atom:* @atom:n1 @atom:p3 @atom:* - @dihedral:X-n1-p4-X @atom:* @atom:n1 @atom:p4 @atom:* - @dihedral:X-n1-px-X @atom:* @atom:n1 @atom:px @atom:* - @dihedral:X-n1-p5-X @atom:* @atom:n1 @atom:p5 @atom:* - @dihedral:X-n1-py-X @atom:* @atom:n1 @atom:py @atom:* - @dihedral:X-n1-s2-X @atom:* @atom:n1 @atom:s2 @atom:* - @dihedral:X-n1-sh-X @atom:* @atom:n1 @atom:sh @atom:* - @dihedral:X-n1-ss-X @atom:* @atom:n1 @atom:ss @atom:* - @dihedral:X-n1-s4-X @atom:* @atom:n1 @atom:s4 @atom:* - @dihedral:X-n1-sx-X @atom:* @atom:n1 @atom:sx @atom:* - @dihedral:X-n1-s6-X @atom:* @atom:n1 @atom:s6 @atom:* - @dihedral:X-n1-sy-X @atom:* @atom:n1 @atom:sy @atom:* - @dihedral:X-n2-n2-X @atom:* @atom:n2 @atom:n2 @atom:* - @dihedral:X-n2-n2-X @atom:* @atom:n2 @atom:n2 @atom:* - @dihedral:X-n2-ne-X @atom:* @atom:n2 @atom:ne @atom:* - @dihedral:X-n2-ne-X @atom:* @atom:n2 @atom:ne @atom:* - @dihedral:X-n2-nf-X @atom:* @atom:n2 @atom:nf @atom:* - @dihedral:X-n2-nf-X @atom:* @atom:n2 @atom:nf @atom:* - @dihedral:X-ne-nf-X @atom:* @atom:ne @atom:nf @atom:* - @dihedral:X-ne-nf-X @atom:* @atom:ne @atom:nf @atom:* - @dihedral:X-ne-ne-X @atom:* @atom:ne @atom:ne @atom:* - @dihedral:X-nf-nf-X @atom:* @atom:nf @atom:nf @atom:* - @dihedral:X-nc-nc-X @atom:* @atom:nc @atom:nc @atom:* - @dihedral:X-nd-nd-X @atom:* @atom:nd @atom:nd @atom:* - @dihedral:X-nc-nd-X @atom:* @atom:nc @atom:nd @atom:* - @dihedral:X-n2-nc-X @atom:* @atom:n2 @atom:nc @atom:* - @dihedral:X-n2-nc-X @atom:* @atom:n2 @atom:nc @atom:* - @dihedral:X-n2-nd-X @atom:* @atom:n2 @atom:nd @atom:* - @dihedral:X-n2-nd-X @atom:* @atom:n2 @atom:nd @atom:* - @dihedral:X-n2-n3-X @atom:* @atom:n2 @atom:n3 @atom:* - @dihedral:X-ne-n3-X @atom:* @atom:ne @atom:n3 @atom:* - @dihedral:X-nf-n3-X @atom:* @atom:nf @atom:n3 @atom:* - @dihedral:X-n2-n4-X @atom:* @atom:n2 @atom:n4 @atom:* - @dihedral:X-ne-n4-X @atom:* @atom:ne @atom:n4 @atom:* - @dihedral:X-nf-n4-X @atom:* @atom:nf @atom:n4 @atom:* - @dihedral:X-n2-na-X @atom:* @atom:n2 @atom:na @atom:* - @dihedral:X-ne-na-X @atom:* @atom:ne @atom:na @atom:* - @dihedral:X-nf-na-X @atom:* @atom:nf @atom:na @atom:* - @dihedral:X-na-nc-X @atom:* @atom:na @atom:nc @atom:* - @dihedral:X-na-nd-X @atom:* @atom:na @atom:nd @atom:* - @dihedral:X-n2-nh-X @atom:* @atom:n2 @atom:nh @atom:* - @dihedral:X-ne-nh-X @atom:* @atom:ne @atom:nh @atom:* - @dihedral:X-nf-nh-X @atom:* @atom:nf @atom:nh @atom:* - @dihedral:X-n2-no-X @atom:* @atom:n2 @atom:no @atom:* - @dihedral:X-ne-no-X @atom:* @atom:ne @atom:no @atom:* - @dihedral:X-nf-no-X @atom:* @atom:nf @atom:no @atom:* - @dihedral:X-n2-oh-X @atom:* @atom:n2 @atom:oh @atom:* - @dihedral:X-ne-oh-X @atom:* @atom:ne @atom:oh @atom:* - @dihedral:X-nf-oh-X @atom:* @atom:nf @atom:oh @atom:* - @dihedral:X-n2-os-X @atom:* @atom:n2 @atom:os @atom:* - @dihedral:X-ne-os-X @atom:* @atom:ne @atom:os @atom:* - @dihedral:X-nf-os-X @atom:* @atom:nf @atom:os @atom:* - @dihedral:X-nc-os-X @atom:* @atom:nc @atom:os @atom:* - @dihedral:X-nc-ss-X @atom:* @atom:nc @atom:ss @atom:* - @dihedral:X-n2-p2-X @atom:* @atom:n2 @atom:p2 @atom:* - @dihedral:X-n2-pe-X @atom:* @atom:n2 @atom:pe @atom:* - @dihedral:X-n2-pf-X @atom:* @atom:n2 @atom:pf @atom:* - @dihedral:X-ne-pf-X @atom:* @atom:ne @atom:pf @atom:* - @dihedral:X-n2-pc-X @atom:* @atom:n2 @atom:pc @atom:* - @dihedral:X-n2-pd-X @atom:* @atom:n2 @atom:pd @atom:* - @dihedral:X-nc-p2-X @atom:* @atom:nc @atom:p2 @atom:* - @dihedral:X-nd-p2-X @atom:* @atom:nd @atom:p2 @atom:* - @dihedral:X-nc-pc-X @atom:* @atom:nc @atom:pc @atom:* - @dihedral:X-nd-pd-X @atom:* @atom:nd @atom:pd @atom:* - @dihedral:X-nd-pc-X @atom:* @atom:nd @atom:pc @atom:* - @dihedral:X-nc-pd-X @atom:* @atom:nc @atom:pd @atom:* - @dihedral:X-ne-pe-X @atom:* @atom:ne @atom:pe @atom:* - @dihedral:X-nf-pf-X @atom:* @atom:nf @atom:pf @atom:* - @dihedral:X-n2-p3-X @atom:* @atom:n2 @atom:p3 @atom:* - @dihedral:X-n2-p4-X @atom:* @atom:n2 @atom:p4 @atom:* - @dihedral:X-ne-p4-X @atom:* @atom:ne @atom:p4 @atom:* - @dihedral:X-nf-p4-X @atom:* @atom:nf @atom:p4 @atom:* - @dihedral:X-n2-p5-X @atom:* @atom:n2 @atom:p5 @atom:* - @dihedral:X-ne-p5-X @atom:* @atom:ne @atom:p5 @atom:* - @dihedral:X-nf-p5-X @atom:* @atom:nf @atom:p5 @atom:* - @dihedral:X-ne-px-X @atom:* @atom:ne @atom:px @atom:* - @dihedral:X-nf-px-X @atom:* @atom:nf @atom:px @atom:* - @dihedral:X-n2-sh-X @atom:* @atom:n2 @atom:sh @atom:* - @dihedral:X-ne-sh-X @atom:* @atom:ne @atom:sh @atom:* - @dihedral:X-nf-sh-X @atom:* @atom:nf @atom:sh @atom:* - @dihedral:X-n2-ss-X @atom:* @atom:n2 @atom:ss @atom:* - @dihedral:X-n2-ss-X @atom:* @atom:n2 @atom:ss @atom:* - @dihedral:X-ne-ss-X @atom:* @atom:ne @atom:ss @atom:* - @dihedral:X-ne-ss-X @atom:* @atom:ne @atom:ss @atom:* - @dihedral:X-nf-ss-X @atom:* @atom:nf @atom:ss @atom:* - @dihedral:X-nf-ss-X @atom:* @atom:nf @atom:ss @atom:* - @dihedral:X-n2-s4-X @atom:* @atom:n2 @atom:s4 @atom:* - @dihedral:X-ne-sx-X @atom:* @atom:ne @atom:sx @atom:* - @dihedral:X-nf-sx-X @atom:* @atom:nf @atom:sx @atom:* - @dihedral:X-n2-s6-X @atom:* @atom:n2 @atom:s6 @atom:* - @dihedral:X-ne-sy-X @atom:* @atom:ne @atom:sy @atom:* - @dihedral:X-ne-sy-X @atom:* @atom:ne @atom:sy @atom:* - @dihedral:X-nf-sy-X @atom:* @atom:nf @atom:sy @atom:* - @dihedral:X-nf-sy-X @atom:* @atom:nf @atom:sy @atom:* - @dihedral:X-n3-n3-X @atom:* @atom:n3 @atom:n3 @atom:* - @dihedral:X-n3-n4-X @atom:* @atom:n3 @atom:n4 @atom:* - @dihedral:X-n3-na-X @atom:* @atom:n3 @atom:na @atom:* - @dihedral:X-n3-nh-X @atom:* @atom:n3 @atom:nh @atom:* - @dihedral:X-n3-no-X @atom:* @atom:n3 @atom:no @atom:* - @dihedral:X-n3-oh-X @atom:* @atom:n3 @atom:oh @atom:* - @dihedral:X-n3-os-X @atom:* @atom:n3 @atom:os @atom:* - @dihedral:X-n3-p2-X @atom:* @atom:n3 @atom:p2 @atom:* - @dihedral:X-n3-pe-X @atom:* @atom:n3 @atom:pe @atom:* - @dihedral:X-n3-pf-X @atom:* @atom:n3 @atom:pf @atom:* - @dihedral:X-n3-p3-X @atom:* @atom:n3 @atom:p3 @atom:* - @dihedral:X-n3-p4-X @atom:* @atom:n3 @atom:p4 @atom:* - @dihedral:X-n3-px-X @atom:* @atom:n3 @atom:px @atom:* - @dihedral:X-n3-p5-X @atom:* @atom:n3 @atom:p5 @atom:* - @dihedral:X-n3-py-X @atom:* @atom:n3 @atom:py @atom:* - @dihedral:X-n3-sh-X @atom:* @atom:n3 @atom:sh @atom:* - @dihedral:X-n3-ss-X @atom:* @atom:n3 @atom:ss @atom:* - @dihedral:X-n3-s4-X @atom:* @atom:n3 @atom:s4 @atom:* - @dihedral:X-n3-sx-X @atom:* @atom:n3 @atom:sx @atom:* - @dihedral:X-n3-s6-X @atom:* @atom:n3 @atom:s6 @atom:* - @dihedral:X-n3-sy-X @atom:* @atom:n3 @atom:sy @atom:* - @dihedral:X-n4-n4-X @atom:* @atom:n4 @atom:n4 @atom:* - @dihedral:X-n4-na-X @atom:* @atom:n4 @atom:na @atom:* - @dihedral:X-n4-nh-X @atom:* @atom:n4 @atom:nh @atom:* - @dihedral:X-n4-no-X @atom:* @atom:n4 @atom:no @atom:* - @dihedral:X-n4-oh-X @atom:* @atom:n4 @atom:oh @atom:* - @dihedral:X-n4-os-X @atom:* @atom:n4 @atom:os @atom:* - @dihedral:X-n4-p2-X @atom:* @atom:n4 @atom:p2 @atom:* - @dihedral:X-n4-pe-X @atom:* @atom:n4 @atom:pe @atom:* - @dihedral:X-n4-pf-X @atom:* @atom:n4 @atom:pf @atom:* - @dihedral:X-n4-p3-X @atom:* @atom:n4 @atom:p3 @atom:* - @dihedral:X-n4-p4-X @atom:* @atom:n4 @atom:p4 @atom:* - @dihedral:X-n4-px-X @atom:* @atom:n4 @atom:px @atom:* - @dihedral:X-n4-p5-X @atom:* @atom:n4 @atom:p5 @atom:* - @dihedral:X-n4-py-X @atom:* @atom:n4 @atom:py @atom:* - @dihedral:X-n4-sh-X @atom:* @atom:n4 @atom:sh @atom:* - @dihedral:X-n4-ss-X @atom:* @atom:n4 @atom:ss @atom:* - @dihedral:X-n4-s4-X @atom:* @atom:n4 @atom:s4 @atom:* - @dihedral:X-n4-sx-X @atom:* @atom:n4 @atom:sx @atom:* - @dihedral:X-n4-s6-X @atom:* @atom:n4 @atom:s6 @atom:* - @dihedral:X-n4-sy-X @atom:* @atom:n4 @atom:sy @atom:* - @dihedral:X-na-na-X @atom:* @atom:na @atom:na @atom:* - @dihedral:X-na-nh-X @atom:* @atom:na @atom:nh @atom:* - @dihedral:X-na-no-X @atom:* @atom:na @atom:no @atom:* - @dihedral:X-na-oh-X @atom:* @atom:na @atom:oh @atom:* - @dihedral:X-na-os-X @atom:* @atom:na @atom:os @atom:* - @dihedral:X-na-p2-X @atom:* @atom:na @atom:p2 @atom:* - @dihedral:X-na-pe-X @atom:* @atom:na @atom:pe @atom:* - @dihedral:X-na-pf-X @atom:* @atom:na @atom:pf @atom:* - @dihedral:X-na-p3-X @atom:* @atom:na @atom:p3 @atom:* - @dihedral:X-na-p4-X @atom:* @atom:na @atom:p4 @atom:* - @dihedral:X-na-px-X @atom:* @atom:na @atom:px @atom:* - @dihedral:X-na-p5-X @atom:* @atom:na @atom:p5 @atom:* - @dihedral:X-na-py-X @atom:* @atom:na @atom:py @atom:* - @dihedral:X-na-sh-X @atom:* @atom:na @atom:sh @atom:* - @dihedral:X-na-ss-X @atom:* @atom:na @atom:ss @atom:* - @dihedral:X-na-s4-X @atom:* @atom:na @atom:s4 @atom:* - @dihedral:X-na-sx-X @atom:* @atom:na @atom:sx @atom:* - @dihedral:X-na-s6-X @atom:* @atom:na @atom:s6 @atom:* - @dihedral:X-na-sy-X @atom:* @atom:na @atom:sy @atom:* - @dihedral:X-nh-nh-X @atom:* @atom:nh @atom:nh @atom:* - @dihedral:X-nh-no-X @atom:* @atom:nh @atom:no @atom:* - @dihedral:X-nh-oh-X @atom:* @atom:nh @atom:oh @atom:* - @dihedral:X-nh-os-X @atom:* @atom:nh @atom:os @atom:* - @dihedral:X-nh-p2-X @atom:* @atom:nh @atom:p2 @atom:* - @dihedral:X-nh-pe-X @atom:* @atom:nh @atom:pe @atom:* - @dihedral:X-nh-pf-X @atom:* @atom:nh @atom:pf @atom:* - @dihedral:X-nh-p3-X @atom:* @atom:nh @atom:p3 @atom:* - @dihedral:X-nh-p4-X @atom:* @atom:nh @atom:p4 @atom:* - @dihedral:X-nh-px-X @atom:* @atom:nh @atom:px @atom:* - @dihedral:X-nh-p5-X @atom:* @atom:nh @atom:p5 @atom:* - @dihedral:X-nh-py-X @atom:* @atom:nh @atom:py @atom:* - @dihedral:X-nh-sh-X @atom:* @atom:nh @atom:sh @atom:* - @dihedral:X-nh-ss-X @atom:* @atom:nh @atom:ss @atom:* - @dihedral:X-nh-s4-X @atom:* @atom:nh @atom:s4 @atom:* - @dihedral:X-nh-s4-X @atom:* @atom:nh @atom:s4 @atom:* - @dihedral:X-nh-sx-X @atom:* @atom:nh @atom:sx @atom:* - @dihedral:X-nh-sx-X @atom:* @atom:nh @atom:sx @atom:* - @dihedral:X-nh-s6-X @atom:* @atom:nh @atom:s6 @atom:* - @dihedral:X-nh-sy-X @atom:* @atom:nh @atom:sy @atom:* - @dihedral:X-no-no-X @atom:* @atom:no @atom:no @atom:* - @dihedral:X-no-no-X @atom:* @atom:no @atom:no @atom:* - @dihedral:X-no-oh-X @atom:* @atom:no @atom:oh @atom:* - @dihedral:X-no-os-X @atom:* @atom:no @atom:os @atom:* - @dihedral:X-no-p2-X @atom:* @atom:no @atom:p2 @atom:* - @dihedral:X-no-pe-X @atom:* @atom:no @atom:pe @atom:* - @dihedral:X-no-pf-X @atom:* @atom:no @atom:pf @atom:* - @dihedral:X-no-p3-X @atom:* @atom:no @atom:p3 @atom:* - @dihedral:X-no-p4-X @atom:* @atom:no @atom:p4 @atom:* - @dihedral:X-no-px-X @atom:* @atom:no @atom:px @atom:* - @dihedral:X-no-p5-X @atom:* @atom:no @atom:p5 @atom:* - @dihedral:X-no-p5-X @atom:* @atom:no @atom:p5 @atom:* - @dihedral:X-no-py-X @atom:* @atom:no @atom:py @atom:* - @dihedral:X-no-py-X @atom:* @atom:no @atom:py @atom:* - @dihedral:X-no-sh-X @atom:* @atom:no @atom:sh @atom:* - @dihedral:X-no-ss-X @atom:* @atom:no @atom:ss @atom:* - @dihedral:X-no-s4-X @atom:* @atom:no @atom:s4 @atom:* - @dihedral:X-no-sx-X @atom:* @atom:no @atom:sx @atom:* - @dihedral:X-no-s6-X @atom:* @atom:no @atom:s6 @atom:* - @dihedral:X-no-sy-X @atom:* @atom:no @atom:sy @atom:* - @dihedral:X-oh-oh-X @atom:* @atom:oh @atom:oh @atom:* - @dihedral:X-oh-os-X @atom:* @atom:oh @atom:os @atom:* - @dihedral:X-oh-p2-X @atom:* @atom:oh @atom:p2 @atom:* - @dihedral:X-oh-pe-X @atom:* @atom:oh @atom:pe @atom:* - @dihedral:X-oh-pf-X @atom:* @atom:oh @atom:pf @atom:* - @dihedral:X-oh-p3-X @atom:* @atom:oh @atom:p3 @atom:* - @dihedral:X-oh-p4-X @atom:* @atom:oh @atom:p4 @atom:* - @dihedral:X-oh-px-X @atom:* @atom:oh @atom:px @atom:* - @dihedral:X-oh-p5-X @atom:* @atom:oh @atom:p5 @atom:* - @dihedral:X-oh-py-X @atom:* @atom:oh @atom:py @atom:* - @dihedral:X-oh-sh-X @atom:* @atom:oh @atom:sh @atom:* - @dihedral:X-oh-ss-X @atom:* @atom:oh @atom:ss @atom:* - @dihedral:X-oh-s4-X @atom:* @atom:oh @atom:s4 @atom:* - @dihedral:X-oh-sx-X @atom:* @atom:oh @atom:sx @atom:* - @dihedral:X-oh-s6-X @atom:* @atom:oh @atom:s6 @atom:* - @dihedral:X-oh-sy-X @atom:* @atom:oh @atom:sy @atom:* - @dihedral:X-os-os-X @atom:* @atom:os @atom:os @atom:* - @dihedral:X-os-ss-X @atom:* @atom:os @atom:ss @atom:* - @dihedral:X-os-sh-X @atom:* @atom:os @atom:sh @atom:* - @dihedral:X-os-s4-X @atom:* @atom:os @atom:s4 @atom:* - @dihedral:X-os-sx-X @atom:* @atom:os @atom:sx @atom:* - @dihedral:X-os-s6-X @atom:* @atom:os @atom:s6 @atom:* - @dihedral:X-os-sy-X @atom:* @atom:os @atom:sy @atom:* - @dihedral:X-os-p2-X @atom:* @atom:os @atom:p2 @atom:* - @dihedral:X-os-p2-X @atom:* @atom:os @atom:p2 @atom:* - @dihedral:X-os-pe-X @atom:* @atom:os @atom:pe @atom:* - @dihedral:X-os-pe-X @atom:* @atom:os @atom:pe @atom:* - @dihedral:X-os-pf-X @atom:* @atom:os @atom:pf @atom:* - @dihedral:X-os-pf-X @atom:* @atom:os @atom:pf @atom:* - @dihedral:X-os-p3-X @atom:* @atom:os @atom:p3 @atom:* - @dihedral:X-os-p4-X @atom:* @atom:os @atom:p4 @atom:* - @dihedral:X-os-px-X @atom:* @atom:os @atom:px @atom:* - @dihedral:X-os-p5-X @atom:* @atom:os @atom:p5 @atom:* - @dihedral:X-os-py-X @atom:* @atom:os @atom:py @atom:* - @dihedral:X-p2-p2-X @atom:* @atom:p2 @atom:p2 @atom:* - @dihedral:X-p2-pe-X @atom:* @atom:p2 @atom:pe @atom:* - @dihedral:X-p2-pf-X @atom:* @atom:p2 @atom:pf @atom:* - @dihedral:X-p2-pc-X @atom:* @atom:p2 @atom:pc @atom:* - @dihedral:X-p2-pd-X @atom:* @atom:p2 @atom:pd @atom:* - @dihedral:X-pe-pe-X @atom:* @atom:pe @atom:pe @atom:* - @dihedral:X-pf-pf-X @atom:* @atom:pf @atom:pf @atom:* - @dihedral:X-pc-pc-X @atom:* @atom:pc @atom:pc @atom:* - @dihedral:X-pd-pd-X @atom:* @atom:pd @atom:pd @atom:* - @dihedral:X-pc-pd-X @atom:* @atom:pc @atom:pd @atom:* - @dihedral:X-p2-p3-X @atom:* @atom:p2 @atom:p3 @atom:* - @dihedral:X-pe-p3-X @atom:* @atom:pe @atom:p3 @atom:* - @dihedral:X-pf-p3-X @atom:* @atom:pf @atom:p3 @atom:* - @dihedral:X-p2-p4-X @atom:* @atom:p2 @atom:p4 @atom:* - @dihedral:X-pe-px-X @atom:* @atom:pe @atom:px @atom:* - @dihedral:X-pf-px-X @atom:* @atom:pf @atom:px @atom:* - @dihedral:X-p2-p5-X @atom:* @atom:p2 @atom:p5 @atom:* - @dihedral:X-pe-py-X @atom:* @atom:pe @atom:py @atom:* - @dihedral:X-pf-py-X @atom:* @atom:pf @atom:py @atom:* - @dihedral:X-p2-sh-X @atom:* @atom:p2 @atom:sh @atom:* - @dihedral:X-pe-sh-X @atom:* @atom:pe @atom:sh @atom:* - @dihedral:X-pf-sh-X @atom:* @atom:pf @atom:sh @atom:* - @dihedral:X-p2-ss-X @atom:* @atom:p2 @atom:ss @atom:* - @dihedral:X-pe-ss-X @atom:* @atom:pe @atom:ss @atom:* - @dihedral:X-pf-ss-X @atom:* @atom:pf @atom:ss @atom:* - @dihedral:X-p2-s4-X @atom:* @atom:p2 @atom:s4 @atom:* - @dihedral:X-pe-sx-X @atom:* @atom:pe @atom:sx @atom:* - @dihedral:X-pf-sx-X @atom:* @atom:pf @atom:sx @atom:* - @dihedral:X-p2-s6-X @atom:* @atom:p2 @atom:s6 @atom:* - @dihedral:X-pe-sy-X @atom:* @atom:pe @atom:sy @atom:* - @dihedral:X-pf-sy-X @atom:* @atom:pf @atom:sy @atom:* - @dihedral:X-p3-p3-X @atom:* @atom:p3 @atom:p3 @atom:* - @dihedral:X-p3-p4-X @atom:* @atom:p3 @atom:p4 @atom:* - @dihedral:X-p3-px-X @atom:* @atom:p3 @atom:px @atom:* - @dihedral:X-p3-p5-X @atom:* @atom:p3 @atom:p5 @atom:* - @dihedral:X-p3-py-X @atom:* @atom:p3 @atom:py @atom:* - @dihedral:X-p3-sh-X @atom:* @atom:p3 @atom:sh @atom:* - @dihedral:X-p3-ss-X @atom:* @atom:p3 @atom:ss @atom:* - @dihedral:X-p3-s4-X @atom:* @atom:p3 @atom:s4 @atom:* - @dihedral:X-p3-sx-X @atom:* @atom:p3 @atom:sx @atom:* - @dihedral:X-p3-s6-X @atom:* @atom:p3 @atom:s6 @atom:* - @dihedral:X-p3-sy-X @atom:* @atom:p3 @atom:sy @atom:* - @dihedral:X-p4-p4-X @atom:* @atom:p4 @atom:p4 @atom:* - @dihedral:X-px-px-X @atom:* @atom:px @atom:px @atom:* - @dihedral:X-p4-p5-X @atom:* @atom:p4 @atom:p5 @atom:* - @dihedral:X-px-py-X @atom:* @atom:px @atom:py @atom:* - @dihedral:X-p4-s4-X @atom:* @atom:p4 @atom:s4 @atom:* - @dihedral:X-px-sx-X @atom:* @atom:px @atom:sx @atom:* - @dihedral:X-p4-s6-X @atom:* @atom:p4 @atom:s6 @atom:* - @dihedral:X-px-sy-X @atom:* @atom:px @atom:sy @atom:* - @dihedral:X-p4-sh-X @atom:* @atom:p4 @atom:sh @atom:* - @dihedral:X-px-sh-X @atom:* @atom:px @atom:sh @atom:* - @dihedral:X-p4-ss-X @atom:* @atom:p4 @atom:ss @atom:* - @dihedral:X-px-ss-X @atom:* @atom:px @atom:ss @atom:* - @dihedral:X-p5-p5-X @atom:* @atom:p5 @atom:p5 @atom:* - @dihedral:X-py-py-X @atom:* @atom:py @atom:py @atom:* - @dihedral:X-p5-sh-X @atom:* @atom:p5 @atom:sh @atom:* - @dihedral:X-py-sh-X @atom:* @atom:py @atom:sh @atom:* - @dihedral:X-p5-ss-X @atom:* @atom:p5 @atom:ss @atom:* - @dihedral:X-py-ss-X @atom:* @atom:py @atom:ss @atom:* - @dihedral:X-p5-s4-X @atom:* @atom:p5 @atom:s4 @atom:* - @dihedral:X-py-sx-X @atom:* @atom:py @atom:sx @atom:* - @dihedral:X-p5-s6-X @atom:* @atom:p5 @atom:s6 @atom:* - @dihedral:X-py-sy-X @atom:* @atom:py @atom:sy @atom:* - @dihedral:X-sh-sh-X @atom:* @atom:sh @atom:sh @atom:* - @dihedral:X-sh-ss-X @atom:* @atom:sh @atom:ss @atom:* - @dihedral:X-sh-s4-X @atom:* @atom:sh @atom:s4 @atom:* - @dihedral:X-sh-sx-X @atom:* @atom:sh @atom:sx @atom:* - @dihedral:X-sh-s6-X @atom:* @atom:sh @atom:s6 @atom:* - @dihedral:X-sh-sy-X @atom:* @atom:sh @atom:sy @atom:* - @dihedral:X-ss-ss-X @atom:* @atom:ss @atom:ss @atom:* - @dihedral:X-ss-s4-X @atom:* @atom:ss @atom:s4 @atom:* - @dihedral:X-ss-sx-X @atom:* @atom:ss @atom:sx @atom:* - @dihedral:X-ss-s6-X @atom:* @atom:ss @atom:s6 @atom:* - @dihedral:X-ss-sy-X @atom:* @atom:ss @atom:sy @atom:* - @dihedral:X-s4-s4-X @atom:* @atom:s4 @atom:s4 @atom:* - @dihedral:X-sx-sx-X @atom:* @atom:sx @atom:sx @atom:* - @dihedral:X-s4-s6-X @atom:* @atom:s4 @atom:s6 @atom:* - @dihedral:X-sx-sy-X @atom:* @atom:sx @atom:sy @atom:* - @dihedral:X-s6-s6-X @atom:* @atom:s6 @atom:s6 @atom:* - @dihedral:X-sy-sy-X @atom:* @atom:sy @atom:sy @atom:* - @dihedral:X-cf-pe-X @atom:* @atom:cf @atom:pe @atom:* - @dihedral:X-nd-os-X @atom:* @atom:nd @atom:os @atom:* - @dihedral:X-nd-ss-X @atom:* @atom:nd @atom:ss @atom:* - @dihedral:X-nf-pe-X @atom:* @atom:nf @atom:pe @atom:* - @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o - @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o - @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o - @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o - @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o - @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o - @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o - @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o - @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o - @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o - @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o - @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o - @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o - @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o - @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o - @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o - @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 - @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 - @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o - @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o - @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o - @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o - @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o - @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o - @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c - @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c - @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na - @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na - @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 - @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 - @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 - @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 - @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os - @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os - @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh - @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh - @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f - @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f - @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl - @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl - @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br - @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br - @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os - @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os - @dihedral:c3-n4-c3-ca @atom:c3 @atom:n4 @atom:c3 @atom:ca - @dihedral:c3-n4-c3-ca @atom:c3 @atom:n4 @atom:c3 @atom:ca - @dihedral:oh-c3-c3-n4 @atom:oh @atom:c3 @atom:c3 @atom:n4 - @dihedral:oh-c3-c3-n4 @atom:oh @atom:c3 @atom:c3 @atom:n4 - @dihedral:c3-c3-n4-c3 @atom:c3 @atom:c3 @atom:n4 @atom:c3 - @dihedral:c3-c-os-p5 @atom:c3 @atom:c @atom:os @atom:p5 - @dihedral:c3-c-os-p5 @atom:c3 @atom:c @atom:os @atom:p5 - @dihedral:c-os-p5-o @atom:c @atom:os @atom:p5 @atom:o - @dihedral:c-os-p5-o @atom:c @atom:os @atom:p5 @atom:o - @dihedral:c-os-p5-o @atom:c @atom:os @atom:p5 @atom:o - @dihedral:c3-c3-os-p5 @atom:c3 @atom:c3 @atom:os @atom:p5 - @dihedral:c3-c3-os-p5 @atom:c3 @atom:c3 @atom:os @atom:p5 - @dihedral:c3-os-p5-o @atom:c3 @atom:os @atom:p5 @atom:o - @dihedral:c3-os-p5-o @atom:c3 @atom:os @atom:p5 @atom:o - @dihedral:ca-ca-os-p5 @atom:ca @atom:ca @atom:os @atom:p5 - @dihedral:ca-os-p5-o @atom:ca @atom:os @atom:p5 @atom:o - @dihedral:ca-os-p5-o @atom:ca @atom:os @atom:p5 @atom:o - @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br - @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br - @dihedral:c-n-c2-c2 @atom:c @atom:n @atom:c2 @atom:c2 - @dihedral:c-n-c2-c2 @atom:c @atom:n @atom:c2 @atom:c2 - @dihedral:c3-ss-c2-c2 @atom:c3 @atom:ss @atom:c2 @atom:c2 - @dihedral:c3-ss-c2-c2 @atom:c3 @atom:ss @atom:c2 @atom:c2 - @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 - @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:n-c-c3-c3 @atom:n @atom:c @atom:c3 @atom:c3 - @dihedral:n-c-c3-c3 @atom:n @atom:c @atom:c3 @atom:c3 - @dihedral:c3-os-c3-c3 @atom:c3 @atom:os @atom:c3 @atom:c3 - @dihedral:c3-os-c3-c3 @atom:c3 @atom:os @atom:c3 @atom:c3 - @dihedral:ca-nh-n3-c3 @atom:ca @atom:nh @atom:n3 @atom:c3 - @dihedral:hs-sh-ss-c3 @atom:hs @atom:sh @atom:ss @atom:c3 - @dihedral:hs-sh-ss-c3 @atom:hs @atom:sh @atom:ss @atom:c3 - @dihedral:ho-oh-nh-ca @atom:ho @atom:oh @atom:nh @atom:ca - @dihedral:ho-oh-nh-ca @atom:ho @atom:oh @atom:nh @atom:ca - @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl - @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl - @dihedral:c-n-c3-c3 @atom:c @atom:n @atom:c3 @atom:c3 - @dihedral:c-n-c3-c3 @atom:c @atom:n @atom:c3 @atom:c3 - @dihedral:c-n-c3-c3 @atom:c @atom:n @atom:c3 @atom:c3 - @dihedral:c2-p2-n-c @atom:c2 @atom:p2 @atom:n @atom:c - @dihedral:c2-p2-n-c @atom:c2 @atom:p2 @atom:n @atom:c - @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f - @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f - @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 - @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 - @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br - @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br - @dihedral:hc-c3-c3-c3 @atom:hc @atom:c3 @atom:c3 @atom:c3 - @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl - @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl - @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f - @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f - @dihedral:hc-c3-c3-hc @atom:hc @atom:c3 @atom:c3 @atom:hc - @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh - @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh - @dihedral:n-c-c3-n @atom:n @atom:c @atom:c3 @atom:n - @dihedral:n-c-c3-n @atom:n @atom:c @atom:c3 @atom:n - @dihedral:oh-c3-c3-os @atom:oh @atom:c3 @atom:c3 @atom:os - @dihedral:oh-c3-c3-os @atom:oh @atom:c3 @atom:c3 @atom:os - @dihedral:oh-c3-c3-os @atom:oh @atom:c3 @atom:c3 @atom:os - @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 - @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 - @dihedral:c3-n-c-c3 @atom:c3 @atom:n @atom:c @atom:c3 - @dihedral:c3-n-c-c3 @atom:c3 @atom:n @atom:c @atom:c3 - @dihedral:c3-os-c-c3 @atom:c3 @atom:os @atom:c @atom:c3 - @dihedral:c3-os-c-c3 @atom:c3 @atom:os @atom:c @atom:c3 - @dihedral:c3-os-c-c3 @atom:c3 @atom:os @atom:c @atom:c3 - @dihedral:hs-sh-c-c3 @atom:hs @atom:sh @atom:c @atom:c3 - @dihedral:hs-sh-c-c3 @atom:hs @atom:sh @atom:c @atom:c3 - @dihedral:os-c3-os-c3 @atom:os @atom:c3 @atom:os @atom:c3 - @dihedral:os-c3-os-c3 @atom:os @atom:c3 @atom:os @atom:c3 - @dihedral:os-c3-os-c3 @atom:os @atom:c3 @atom:os @atom:c3 - @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 - @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 - @dihedral:o-c-c3-hc @atom:o @atom:c @atom:c3 @atom:hc - @dihedral:o-c-c3-hc @atom:o @atom:c @atom:c3 @atom:hc - @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3 - @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh - @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh - @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os - @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os - @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os - @dihedral:c1-c1-c3-c1 @atom:c1 @atom:c1 @atom:c3 @atom:c1 - @dihedral:c2-c2-c3-c2 @atom:c2 @atom:c2 @atom:c3 @atom:c2 - @dihedral:c2-ce-ca-ca @atom:c2 @atom:ce @atom:ca @atom:ca - @dihedral:c2-ce-ce-c3 @atom:c2 @atom:ce @atom:ce @atom:c3 - @dihedral:c2-cf-cd-cc @atom:c2 @atom:cf @atom:cd @atom:cc - @dihedral:c2-n2-c3-n2 @atom:c2 @atom:n2 @atom:c3 @atom:n2 - @dihedral:c2-n2-c3-n2 @atom:c2 @atom:n2 @atom:c3 @atom:n2 - @dihedral:c2-n2-na-cd @atom:c2 @atom:n2 @atom:na @atom:cd - @dihedral:c2-n2-n-c @atom:c2 @atom:n2 @atom:n @atom:c - @dihedral:c2-n2-nh-c2 @atom:c2 @atom:n2 @atom:nh @atom:c2 - @dihedral:c2-ne-ca-ca @atom:c2 @atom:ne @atom:ca @atom:ca - @dihedral:c2-ne-ce-c2 @atom:c2 @atom:ne @atom:ce @atom:c2 - @dihedral:c2-ne-ce-c3 @atom:c2 @atom:ne @atom:ce @atom:c3 - @dihedral:c2-nh-c2-c2 @atom:c2 @atom:nh @atom:c2 @atom:c2 - @dihedral:c2-nh-c2-c3 @atom:c2 @atom:nh @atom:c2 @atom:c3 - @dihedral:c2-nh-c3-h1 @atom:c2 @atom:nh @atom:c3 @atom:h1 - @dihedral:c2-nh-ca-ca @atom:c2 @atom:nh @atom:ca @atom:ca - @dihedral:c2-nh-nh-c2 @atom:c2 @atom:nh @atom:nh @atom:c2 - @dihedral:c2-p2-c3-p2 @atom:c2 @atom:p2 @atom:c3 @atom:p2 - @dihedral:c2-p2-n4-hn @atom:c2 @atom:p2 @atom:n4 @atom:hn - @dihedral:c2-p2-na-cc @atom:c2 @atom:p2 @atom:na @atom:cc - @dihedral:c2-p2-nh-c2 @atom:c2 @atom:p2 @atom:nh @atom:c2 - @dihedral:c2-p2-nh-c3 @atom:c2 @atom:p2 @atom:nh @atom:c3 - @dihedral:c2-p2-nh-ca @atom:c2 @atom:p2 @atom:nh @atom:ca - @dihedral:c2-pe-ca-ca @atom:c2 @atom:pe @atom:ca @atom:ca - @dihedral:c2-pe-ce-c2 @atom:c2 @atom:pe @atom:ce @atom:c2 - @dihedral:c2-pe-ce-c3 @atom:c2 @atom:pe @atom:ce @atom:c3 - @dihedral:c2-pe-ne-c2 @atom:c2 @atom:pe @atom:ne @atom:c2 - @dihedral:c2-pe-pe-c2 @atom:c2 @atom:pe @atom:pe @atom:c2 - @dihedral:c3-c2-nh-ca @atom:c3 @atom:c2 @atom:nh @atom:ca - @dihedral:c3-c2-nh-ca @atom:c3 @atom:c2 @atom:nh @atom:ca - @dihedral:c3-c3-c3-hc @atom:c3 @atom:c3 @atom:c3 @atom:hc - @dihedral:c3-c3-cc-ca @atom:c3 @atom:c3 @atom:cc @atom:ca - @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c - @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c - @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c - @dihedral:c3-c-c3-c3 @atom:c3 @atom:c @atom:c3 @atom:c3 - @dihedral:c3-c-ce-c3 @atom:c3 @atom:c @atom:ce @atom:c3 - @dihedral:c3-ce-ce-c3 @atom:c3 @atom:ce @atom:ce @atom:c3 - @dihedral:c3-n2-c2-c3 @atom:c3 @atom:n2 @atom:c2 @atom:c3 - @dihedral:c3-n3-n3-c3 @atom:c3 @atom:n3 @atom:n3 @atom:c3 - @dihedral:c3-n3-nh-c2 @atom:c3 @atom:n3 @atom:nh @atom:c2 - @dihedral:c3-n4-ca-ca @atom:c3 @atom:n4 @atom:ca @atom:ca - @dihedral:c3-n4-n4-c3 @atom:c3 @atom:n4 @atom:n4 @atom:c3 - @dihedral:c3-nh-c2-c2 @atom:c3 @atom:nh @atom:c2 @atom:c2 - @dihedral:c3-nh-c2-c2 @atom:c3 @atom:nh @atom:c2 @atom:c2 - @dihedral:c3-nh-c2-c3 @atom:c3 @atom:nh @atom:c2 @atom:c3 - @dihedral:c3-os-c2-c2 @atom:c3 @atom:os @atom:c2 @atom:c2 - @dihedral:c3-os-c2-c2 @atom:c3 @atom:os @atom:c2 @atom:c2 - @dihedral:c3-os-c2-c3 @atom:c3 @atom:os @atom:c2 @atom:c3 - @dihedral:c3-os-c3-h1 @atom:c3 @atom:os @atom:c3 @atom:h1 - @dihedral:c3-os-ca-ca @atom:c3 @atom:os @atom:ca @atom:ca - @dihedral:c3-os-n2-c2 @atom:c3 @atom:os @atom:n2 @atom:c2 - @dihedral:c3-os-n2-c2 @atom:c3 @atom:os @atom:n2 @atom:c2 - @dihedral:c3-os-n3-c3 @atom:c3 @atom:os @atom:n3 @atom:c3 - @dihedral:c3-os-n4-c3 @atom:c3 @atom:os @atom:n4 @atom:c3 - @dihedral:c3-os-na-cc @atom:c3 @atom:os @atom:na @atom:cc - @dihedral:c3-os-n-c @atom:c3 @atom:os @atom:n @atom:c - @dihedral:c3-os-nh-c2 @atom:c3 @atom:os @atom:nh @atom:c2 - @dihedral:c3-os-nh-ca @atom:c3 @atom:os @atom:nh @atom:ca - @dihedral:c3-os-no-o @atom:c3 @atom:os @atom:no @atom:o - @dihedral:c3-os-oh-ho @atom:c3 @atom:os @atom:oh @atom:ho - @dihedral:c3-os-os-c3 @atom:c3 @atom:os @atom:os @atom:c3 - @dihedral:c3-os-p2-c2 @atom:c3 @atom:os @atom:p2 @atom:c2 - @dihedral:c3-os-p2-c2 @atom:c3 @atom:os @atom:p2 @atom:c2 - @dihedral:c3-p3-c2-c2 @atom:c3 @atom:p3 @atom:c2 @atom:c2 - @dihedral:c3-p3-c2-c3 @atom:c3 @atom:p3 @atom:c2 @atom:c3 - @dihedral:c3-p3-ca-ca @atom:c3 @atom:p3 @atom:ca @atom:ca - @dihedral:c3-p3-n2-c2 @atom:c3 @atom:p3 @atom:n2 @atom:c2 - @dihedral:c3-p3-n3-c3 @atom:c3 @atom:p3 @atom:n3 @atom:c3 - @dihedral:c3-p3-n4-c3 @atom:c3 @atom:p3 @atom:n4 @atom:c3 - @dihedral:c3-p3-na-cc @atom:c3 @atom:p3 @atom:na @atom:cc - @dihedral:c3-p3-n-c @atom:c3 @atom:p3 @atom:n @atom:c - @dihedral:c3-p3-nh-c2 @atom:c3 @atom:p3 @atom:nh @atom:c2 - @dihedral:c3-p3-no-o @atom:c3 @atom:p3 @atom:no @atom:o - @dihedral:c3-p3-oh-ho @atom:c3 @atom:p3 @atom:oh @atom:ho - @dihedral:c3-p3-p2-c2 @atom:c3 @atom:p3 @atom:p2 @atom:c2 - @dihedral:c3-p3-p3-c3 @atom:c3 @atom:p3 @atom:p3 @atom:c3 - @dihedral:c3-p4-n3-c3 @atom:c3 @atom:p4 @atom:n3 @atom:c3 - @dihedral:c3-p4-n4-hn @atom:c3 @atom:p4 @atom:n4 @atom:hn - @dihedral:c3-p4-na-cc @atom:c3 @atom:p4 @atom:na @atom:cc - @dihedral:c3-p4-na-cc @atom:c3 @atom:p4 @atom:na @atom:cc - @dihedral:c3-p4-nh-c2 @atom:c3 @atom:p4 @atom:nh @atom:c2 - @dihedral:c3-p4-nh-ca @atom:c3 @atom:p4 @atom:nh @atom:ca - @dihedral:c3-p4-nh-ca @atom:c3 @atom:p4 @atom:nh @atom:ca - @dihedral:c3-p4-os-c3 @atom:c3 @atom:p4 @atom:os @atom:c3 - @dihedral:c3-p4-p3-c3 @atom:c3 @atom:p4 @atom:p3 @atom:c3 - @dihedral:c3-px-ca-ca @atom:c3 @atom:px @atom:ca @atom:ca - @dihedral:c3-px-c-c3 @atom:c3 @atom:px @atom:c @atom:c3 - @dihedral:c3-px-c-c3 @atom:c3 @atom:px @atom:c @atom:c3 - @dihedral:c3-px-ce-c2 @atom:c3 @atom:px @atom:ce @atom:c2 - @dihedral:c3-px-ce-c3 @atom:c3 @atom:px @atom:ce @atom:c3 - @dihedral:c3-px-ne-c2 @atom:c3 @atom:px @atom:ne @atom:c2 - @dihedral:c3-px-ne-c2 @atom:c3 @atom:px @atom:ne @atom:c2 - @dihedral:c3-px-pe-c2 @atom:c3 @atom:px @atom:pe @atom:c2 - @dihedral:c3-s4-c3-h1 @atom:c3 @atom:s4 @atom:c3 @atom:h1 - @dihedral:c3-s4-n3-c3 @atom:c3 @atom:s4 @atom:n3 @atom:c3 - @dihedral:c3-s4-n4-c3 @atom:c3 @atom:s4 @atom:n4 @atom:c3 - @dihedral:c3-s4-na-cc @atom:c3 @atom:s4 @atom:na @atom:cc - @dihedral:c3-s4-nh-c2 @atom:c3 @atom:s4 @atom:nh @atom:c2 - @dihedral:c3-s4-nh-c2 @atom:c3 @atom:s4 @atom:nh @atom:c2 - @dihedral:c3-s4-nh-c2 @atom:c3 @atom:s4 @atom:nh @atom:c2 - @dihedral:c3-s4-no-o @atom:c3 @atom:s4 @atom:no @atom:o - @dihedral:c3-s4-oh-ho @atom:c3 @atom:s4 @atom:oh @atom:ho - @dihedral:c3-s4-os-c3 @atom:c3 @atom:s4 @atom:os @atom:c3 - @dihedral:c3-s4-p3-c3 @atom:c3 @atom:s4 @atom:p3 @atom:c3 - @dihedral:c3-s4-sh-hs @atom:c3 @atom:s4 @atom:sh @atom:hs - @dihedral:c3-s4-sh-hs @atom:c3 @atom:s4 @atom:sh @atom:hs - @dihedral:c3-s4-ss-c3 @atom:c3 @atom:s4 @atom:ss @atom:c3 - @dihedral:c3-s6-c3-h1 @atom:c3 @atom:s6 @atom:c3 @atom:h1 - @dihedral:c3-s6-n3-c3 @atom:c3 @atom:s6 @atom:n3 @atom:c3 - @dihedral:c3-s6-n4-c3 @atom:c3 @atom:s6 @atom:n4 @atom:c3 - @dihedral:c3-s6-na-cc @atom:c3 @atom:s6 @atom:na @atom:cc - @dihedral:c3-s6-n-c @atom:c3 @atom:s6 @atom:n @atom:c - @dihedral:c3-s6-nh-c2 @atom:c3 @atom:s6 @atom:nh @atom:c2 - @dihedral:c3-s6-no-o @atom:c3 @atom:s6 @atom:no @atom:o - @dihedral:c3-s6-oh-ho @atom:c3 @atom:s6 @atom:oh @atom:ho - @dihedral:c3-s6-os-c3 @atom:c3 @atom:s6 @atom:os @atom:c3 - @dihedral:c3-s6-p3-c3 @atom:c3 @atom:s6 @atom:p3 @atom:c3 - @dihedral:c3-s6-sh-hs @atom:c3 @atom:s6 @atom:sh @atom:hs - @dihedral:c3-s6-ss-c3 @atom:c3 @atom:s6 @atom:ss @atom:c3 - @dihedral:c3-ss-c2-c3 @atom:c3 @atom:ss @atom:c2 @atom:c3 - @dihedral:c3-ss-c3-c3 @atom:c3 @atom:ss @atom:c3 @atom:c3 - @dihedral:c3-ss-c3-h1 @atom:c3 @atom:ss @atom:c3 @atom:h1 - @dihedral:c3-ss-ca-ca @atom:c3 @atom:ss @atom:ca @atom:ca - @dihedral:c3-ss-n2-c2 @atom:c3 @atom:ss @atom:n2 @atom:c2 - @dihedral:c3-ss-n2-c2 @atom:c3 @atom:ss @atom:n2 @atom:c2 - @dihedral:c3-ss-n3-c3 @atom:c3 @atom:ss @atom:n3 @atom:c3 - @dihedral:c3-ss-n4-c3 @atom:c3 @atom:ss @atom:n4 @atom:c3 - @dihedral:c3-ss-n-c @atom:c3 @atom:ss @atom:n @atom:c - @dihedral:c3-ss-nh-c2 @atom:c3 @atom:ss @atom:nh @atom:c2 - @dihedral:c3-ss-no-o @atom:c3 @atom:ss @atom:no @atom:o - @dihedral:c3-ss-oh-ho @atom:c3 @atom:ss @atom:oh @atom:ho - @dihedral:c3-ss-os-c3 @atom:c3 @atom:ss @atom:os @atom:c3 - @dihedral:c3-ss-p2-c2 @atom:c3 @atom:ss @atom:p2 @atom:c2 - @dihedral:c3-ss-p3-c3 @atom:c3 @atom:ss @atom:p3 @atom:c3 - @dihedral:c3-ss-p4-c3 @atom:c3 @atom:ss @atom:p4 @atom:c3 - @dihedral:c3-sx-ca-ca @atom:c3 @atom:sx @atom:ca @atom:ca - @dihedral:c3-sx-ce-c2 @atom:c3 @atom:sx @atom:ce @atom:c2 - @dihedral:c3-sx-ce-c2 @atom:c3 @atom:sx @atom:ce @atom:c2 - @dihedral:c3-sx-ce-c3 @atom:c3 @atom:sx @atom:ce @atom:c3 - @dihedral:c3-sx-ce-c3 @atom:c3 @atom:sx @atom:ce @atom:c3 - @dihedral:c3-sx-ce-c3 @atom:c3 @atom:sx @atom:ce @atom:c3 - @dihedral:c3-sx-ne-c2 @atom:c3 @atom:sx @atom:ne @atom:c2 - @dihedral:c3-sx-ne-c2 @atom:c3 @atom:sx @atom:ne @atom:c2 - @dihedral:c3-sx-pe-c2 @atom:c3 @atom:sx @atom:pe @atom:c2 - @dihedral:c3-sx-px-c3 @atom:c3 @atom:sx @atom:px @atom:c3 - @dihedral:c3-sx-sx-c3 @atom:c3 @atom:sx @atom:sx @atom:c3 - @dihedral:c3-sx-sy-c3 @atom:c3 @atom:sx @atom:sy @atom:c3 - @dihedral:c3-sy-ca-ca @atom:c3 @atom:sy @atom:ca @atom:ca - @dihedral:c3-sy-ce-c2 @atom:c3 @atom:sy @atom:ce @atom:c2 - @dihedral:c3-sy-ce-c3 @atom:c3 @atom:sy @atom:ce @atom:c3 - @dihedral:c3-sy-ce-c3 @atom:c3 @atom:sy @atom:ce @atom:c3 - @dihedral:c3-sy-ce-c3 @atom:c3 @atom:sy @atom:ce @atom:c3 - @dihedral:c3-sy-ne-c2 @atom:c3 @atom:sy @atom:ne @atom:c2 - @dihedral:c3-sy-ne-c2 @atom:c3 @atom:sy @atom:ne @atom:c2 - @dihedral:c3-sy-pe-c2 @atom:c3 @atom:sy @atom:pe @atom:c2 - @dihedral:c3-sy-px-c3 @atom:c3 @atom:sy @atom:px @atom:c3 - @dihedral:c3-sy-sy-c3 @atom:c3 @atom:sy @atom:sy @atom:c3 - @dihedral:ca-c3-c3-c @atom:ca @atom:c3 @atom:c3 @atom:c - @dihedral:ca-c3-c3-n @atom:ca @atom:c3 @atom:c3 @atom:n - @dihedral:ca-ca-c3-ca @atom:ca @atom:ca @atom:c3 @atom:ca - @dihedral:ca-ca-ce-c2 @atom:ca @atom:ca @atom:ce @atom:c2 - @dihedral:ca-ca-ce-c3 @atom:ca @atom:ca @atom:ce @atom:c3 - @dihedral:ca-ca-os-c @atom:ca @atom:ca @atom:os @atom:c - @dihedral:ca-cf-ce-ca @atom:ca @atom:cf @atom:ce @atom:ca - @dihedral:ca-c-os-c3 @atom:ca @atom:c @atom:os @atom:c3 - @dihedral:ca-cp-cp-ca @atom:ca @atom:cp @atom:cp @atom:ca - @dihedral:ca-nh-c2-c2 @atom:ca @atom:nh @atom:c2 @atom:c2 - @dihedral:ca-nh-n2-c2 @atom:ca @atom:nh @atom:n2 @atom:c2 - @dihedral:ca-nh-n2-c2 @atom:ca @atom:nh @atom:n2 @atom:c2 - @dihedral:ca-nh-n2-c2 @atom:ca @atom:nh @atom:n2 @atom:c2 - @dihedral:ca-nh-n4-c3 @atom:ca @atom:nh @atom:n4 @atom:c3 - @dihedral:ca-nh-na-cd @atom:ca @atom:nh @atom:na @atom:cd - @dihedral:ca-nh-n-c @atom:ca @atom:nh @atom:n @atom:c - @dihedral:ca-nh-nh-c2 @atom:ca @atom:nh @atom:nh @atom:c2 - @dihedral:ca-nh-nh-ca @atom:ca @atom:nh @atom:nh @atom:ca - @dihedral:ca-nh-no-o @atom:ca @atom:nh @atom:no @atom:o - @dihedral:ca-nh-p3-c3 @atom:ca @atom:nh @atom:p3 @atom:c3 - @dihedral:ca-nh-p3-c3 @atom:ca @atom:nh @atom:p3 @atom:c3 - @dihedral:ca-nh-p5-os @atom:ca @atom:nh @atom:p5 @atom:os - @dihedral:ca-nh-s4-c3 @atom:ca @atom:nh @atom:s4 @atom:c3 - @dihedral:ca-nh-s4-c3 @atom:ca @atom:nh @atom:s4 @atom:c3 - @dihedral:ca-nh-s6-c3 @atom:ca @atom:nh @atom:s6 @atom:c3 - @dihedral:ca-nh-ss-c3 @atom:ca @atom:nh @atom:ss @atom:c3 - @dihedral:ca-nh-ss-c3 @atom:ca @atom:nh @atom:ss @atom:c3 - @dihedral:ca-nh-sy-ca @atom:ca @atom:nh @atom:sy @atom:ca - @dihedral:ca-nh-sy-ca @atom:ca @atom:nh @atom:sy @atom:ca - @dihedral:ca-os-c-o @atom:ca @atom:os @atom:c @atom:o - @dihedral:c-c3-c3-n @atom:c @atom:c3 @atom:c3 @atom:n - @dihedral:c-c3-n-c @atom:c @atom:c3 @atom:n @atom:c - @dihedral:c-c3-n-c @atom:c @atom:c3 @atom:n @atom:c - @dihedral:cc-na-c2-c2 @atom:cc @atom:na @atom:c2 @atom:c2 - @dihedral:cc-na-c2-c3 @atom:cc @atom:na @atom:c2 @atom:c3 - @dihedral:cc-na-ca-ca @atom:cc @atom:na @atom:ca @atom:ca - @dihedral:cc-na-na-cd @atom:cc @atom:na @atom:na @atom:cd - @dihedral:cc-na-nh-c2 @atom:cc @atom:na @atom:nh @atom:c2 - @dihedral:cc-n-c-c3 @atom:cc @atom:n @atom:c @atom:c3 - @dihedral:cd-cc-c3-c3 @atom:cd @atom:cc @atom:c3 @atom:c3 - @dihedral:cd-na-c3-na @atom:cd @atom:na @atom:c3 @atom:na - @dihedral:c-n-c2-c3 @atom:c @atom:n @atom:c2 @atom:c3 - @dihedral:c-n-c3-n @atom:c @atom:n @atom:c3 @atom:n - @dihedral:c-n-ca-ca @atom:c @atom:n @atom:ca @atom:ca - @dihedral:c-n-n-c @atom:c @atom:n @atom:n @atom:c - @dihedral:c-n-n-c @atom:c @atom:n @atom:n @atom:c - @dihedral:c-n-nh-c2 @atom:c @atom:n @atom:nh @atom:c2 - @dihedral:c-os-c-c3 @atom:c @atom:os @atom:c @atom:c3 - @dihedral:cz-nh-c3-c3 @atom:cz @atom:nh @atom:c3 @atom:c3 - @dihedral:h1-c3-n2-c2 @atom:h1 @atom:c3 @atom:n2 @atom:c2 - @dihedral:h1-c3-n3-c3 @atom:h1 @atom:c3 @atom:n3 @atom:c3 - @dihedral:h1-c3-na-cc @atom:h1 @atom:c3 @atom:na @atom:cc - @dihedral:h1-c3-n-c @atom:h1 @atom:c3 @atom:n @atom:c - @dihedral:h1-c3-nh-ca @atom:h1 @atom:c3 @atom:nh @atom:ca - @dihedral:h1-c3-no-o @atom:h1 @atom:c3 @atom:no @atom:o - @dihedral:h1-c3-os-p5 @atom:h1 @atom:c3 @atom:os @atom:p5 - @dihedral:hc-c3-c2-c3 @atom:hc @atom:c3 @atom:c2 @atom:c3 - @dihedral:hc-c3-c3-i @atom:hc @atom:c3 @atom:c3 @atom:i - @dihedral:hc-c3-c3-n3 @atom:hc @atom:c3 @atom:c3 @atom:n3 - @dihedral:hc-c3-ca-ca @atom:hc @atom:c3 @atom:ca @atom:ca - @dihedral:hc-c3-p2-c2 @atom:hc @atom:c3 @atom:p2 @atom:c2 - @dihedral:hc-c3-p3-c3 @atom:hc @atom:c3 @atom:p3 @atom:c3 - @dihedral:hc-c3-p4-c3 @atom:hc @atom:c3 @atom:p4 @atom:c3 - @dihedral:hn-n3-c3-c3 @atom:hn @atom:n3 @atom:c3 @atom:c3 - @dihedral:hn-n4-c2-c2 @atom:hn @atom:n4 @atom:c2 @atom:c2 - @dihedral:hn-n4-c2-c3 @atom:hn @atom:n4 @atom:c2 @atom:c3 - @dihedral:hn-n4-c3-hx @atom:hn @atom:n4 @atom:c3 @atom:hx - @dihedral:hn-n4-n2-c2 @atom:hn @atom:n4 @atom:n2 @atom:c2 - @dihedral:hn-n4-n3-c3 @atom:hn @atom:n4 @atom:n3 @atom:c3 - @dihedral:hn-n4-na-cd @atom:hn @atom:n4 @atom:na @atom:cd - @dihedral:hn-n4-n-c @atom:hn @atom:n4 @atom:n @atom:c - @dihedral:hn-n4-nh-c2 @atom:hn @atom:n4 @atom:nh @atom:c2 - @dihedral:hn-nh-na-cd @atom:hn @atom:nh @atom:na @atom:cd - @dihedral:ho-oh-c2-c2 @atom:ho @atom:oh @atom:c2 @atom:c2 - @dihedral:ho-oh-c2-c3 @atom:ho @atom:oh @atom:c2 @atom:c3 - @dihedral:ho-oh-c3-h1 @atom:ho @atom:oh @atom:c3 @atom:h1 - @dihedral:ho-oh-ca-ca @atom:ho @atom:oh @atom:ca @atom:ca - @dihedral:ho-oh-n2-c2 @atom:ho @atom:oh @atom:n2 @atom:c2 - @dihedral:ho-oh-n3-c3 @atom:ho @atom:oh @atom:n3 @atom:c3 - @dihedral:ho-oh-n4-c3 @atom:ho @atom:oh @atom:n4 @atom:c3 - @dihedral:ho-oh-na-cc @atom:ho @atom:oh @atom:na @atom:cc - @dihedral:ho-oh-nh-c2 @atom:ho @atom:oh @atom:nh @atom:c2 - @dihedral:ho-oh-no-o @atom:ho @atom:oh @atom:no @atom:o - @dihedral:ho-oh-oh-ho @atom:ho @atom:oh @atom:oh @atom:ho - @dihedral:ho-oh-p2-c2 @atom:ho @atom:oh @atom:p2 @atom:c2 - @dihedral:ho-oh-p4-c3 @atom:ho @atom:oh @atom:p4 @atom:c3 - @dihedral:ho-oh-p5-o @atom:ho @atom:oh @atom:p5 @atom:o - @dihedral:hs-sh-c2-c2 @atom:hs @atom:sh @atom:c2 @atom:c2 - @dihedral:hs-sh-c2-c3 @atom:hs @atom:sh @atom:c2 @atom:c3 - @dihedral:hs-sh-c3-h1 @atom:hs @atom:sh @atom:c3 @atom:h1 - @dihedral:hs-sh-ca-ca @atom:hs @atom:sh @atom:ca @atom:ca - @dihedral:hs-sh-n2-c2 @atom:hs @atom:sh @atom:n2 @atom:c2 - @dihedral:hs-sh-n3-c3 @atom:hs @atom:sh @atom:n3 @atom:c3 - @dihedral:hs-sh-n4-c3 @atom:hs @atom:sh @atom:n4 @atom:c3 - @dihedral:hs-sh-na-cc @atom:hs @atom:sh @atom:na @atom:cc - @dihedral:hs-sh-nh-c2 @atom:hs @atom:sh @atom:nh @atom:c2 - @dihedral:hs-sh-no-o @atom:hs @atom:sh @atom:no @atom:o - @dihedral:hs-sh-oh-ho @atom:hs @atom:sh @atom:oh @atom:ho - @dihedral:hs-sh-os-c3 @atom:hs @atom:sh @atom:os @atom:c3 - @dihedral:hs-sh-p2-c2 @atom:hs @atom:sh @atom:p2 @atom:c2 - @dihedral:hs-sh-p3-c3 @atom:hs @atom:sh @atom:p3 @atom:c3 - @dihedral:hs-sh-p4-c3 @atom:hs @atom:sh @atom:p4 @atom:c3 - @dihedral:hs-sh-p5-os @atom:hs @atom:sh @atom:p5 @atom:os - @dihedral:hs-sh-p5-os @atom:hs @atom:sh @atom:p5 @atom:os - @dihedral:hs-sh-sh-hs @atom:hs @atom:sh @atom:sh @atom:hs - @dihedral:n2-c2-c3-c2 @atom:n2 @atom:c2 @atom:c3 @atom:c2 - @dihedral:n3-c3-c3-c3 @atom:n3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:n3-c3-c3-ca @atom:n3 @atom:c3 @atom:c3 @atom:ca - @dihedral:n3-c3-n3-hn @atom:n3 @atom:c3 @atom:n3 @atom:hn - @dihedral:n4-c3-c3-c3 @atom:n4 @atom:c3 @atom:c3 @atom:c3 - @dihedral:n4-c3-n4-hn @atom:n4 @atom:c3 @atom:n4 @atom:hn - @dihedral:n-c3-c3-c3 @atom:n @atom:c3 @atom:c3 @atom:c3 - @dihedral:nh-c3-c3-c3 @atom:nh @atom:c3 @atom:c3 @atom:c3 - @dihedral:o-c-c3-c3 @atom:o @atom:c @atom:c3 @atom:c3 - @dihedral:oh-c3-c3-c3 @atom:oh @atom:c3 @atom:c3 @atom:c3 - @dihedral:oh-c3-c3-c @atom:oh @atom:c3 @atom:c3 @atom:c - @dihedral:oh-c3-c3-n @atom:oh @atom:c3 @atom:c3 @atom:n - @dihedral:oh-c3-oh-ho @atom:oh @atom:c3 @atom:oh @atom:ho - @dihedral:o-no-c2-c2 @atom:o @atom:no @atom:c2 @atom:c2 - @dihedral:o-no-c2-c3 @atom:o @atom:no @atom:c2 @atom:c3 - @dihedral:o-no-c3-no @atom:o @atom:no @atom:c3 @atom:no - @dihedral:o-no-ca-ca @atom:o @atom:no @atom:ca @atom:ca - @dihedral:o-no-cd-cc @atom:o @atom:no @atom:cd @atom:cc - @dihedral:o-no-n2-c2 @atom:o @atom:no @atom:n2 @atom:c2 - @dihedral:o-no-n3-c3 @atom:o @atom:no @atom:n3 @atom:c3 - @dihedral:o-no-n4-c3 @atom:o @atom:no @atom:n4 @atom:c3 - @dihedral:o-no-na-cc @atom:o @atom:no @atom:na @atom:cc - @dihedral:o-no-nh-c2 @atom:o @atom:no @atom:nh @atom:c2 - @dihedral:o-no-no-o @atom:o @atom:no @atom:no @atom:o - @dihedral:o-no-no-o @atom:o @atom:no @atom:no @atom:o - @dihedral:o-no-p2-c2 @atom:o @atom:no @atom:p2 @atom:c2 - @dihedral:o-no-p4-c3 @atom:o @atom:no @atom:p4 @atom:c3 - @dihedral:o-py-ne-c2 @atom:o @atom:py @atom:ne @atom:c2 - @dihedral:o-py-ne-c2 @atom:o @atom:py @atom:ne @atom:c2 - @dihedral:o-s4-c3-s4 @atom:o @atom:s4 @atom:c3 @atom:s4 - @dihedral:o-s6-c3-s6 @atom:o @atom:s6 @atom:c3 @atom:s6 - @dihedral:os-c-c3-c @atom:os @atom:c @atom:c3 @atom:c - @dihedral:os-c-c3-c @atom:os @atom:c @atom:c3 @atom:c - @dihedral:os-p3-os-c3 @atom:os @atom:p3 @atom:os @atom:c3 - @dihedral:os-p5-n3-c3 @atom:os @atom:p5 @atom:n3 @atom:c3 - @dihedral:os-p5-n4-c3 @atom:os @atom:p5 @atom:n4 @atom:c3 - @dihedral:os-p5-na-cc @atom:os @atom:p5 @atom:na @atom:cc - @dihedral:os-p5-nh-c2 @atom:os @atom:p5 @atom:nh @atom:c2 - @dihedral:os-p5-no-o @atom:os @atom:p5 @atom:no @atom:o - @dihedral:os-p5-no-o @atom:os @atom:p5 @atom:no @atom:o - @dihedral:os-p5-p3-c3 @atom:os @atom:p5 @atom:p3 @atom:c3 - @dihedral:os-p5-ss-c3 @atom:os @atom:p5 @atom:ss @atom:c3 - @dihedral:os-py-ca-ca @atom:os @atom:py @atom:ca @atom:ca - @dihedral:os-py-ce-c2 @atom:os @atom:py @atom:ce @atom:c2 - @dihedral:os-py-ce-c3 @atom:os @atom:py @atom:ce @atom:c3 - @dihedral:os-py-pe-c2 @atom:os @atom:py @atom:pe @atom:c2 - @dihedral:os-py-py-c3 @atom:os @atom:py @atom:py @atom:c3 - @dihedral:os-py-py-os @atom:os @atom:py @atom:py @atom:os - @dihedral:os-py-sx-c3 @atom:os @atom:py @atom:sx @atom:c3 - @dihedral:os-py-sy-c3 @atom:os @atom:py @atom:sy @atom:c3 - @dihedral:os-py-sy-c3 @atom:os @atom:py @atom:sy @atom:c3 - @dihedral:p3-c3-p3-hp @atom:p3 @atom:c3 @atom:p3 @atom:hp - @dihedral:s-c-c3-c @atom:s @atom:c @atom:c3 @atom:c - @dihedral:sh-c3-c3-n @atom:sh @atom:c3 @atom:c3 @atom:n - @dihedral:sh-c3-sh-hs @atom:sh @atom:c3 @atom:sh @atom:hs - @dihedral:ss-c3-ss-c3 @atom:ss @atom:c3 @atom:ss @atom:c3 - @dihedral:c3-c3-ca-ca @atom:c3 @atom:c3 @atom:ca @atom:ca - @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o - @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o - @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:ca-ca-c-o @atom:ca @atom:ca @atom:c @atom:o - @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c - @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c - @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o - @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o - @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o - @dihedral:c2-ce-cs-c3 @atom:c2 @atom:ce @atom:cs @atom:c3 - @dihedral:c2-ce-c-c3 @atom:c2 @atom:ce @atom:c @atom:c3 - @dihedral:c2-ce-ce-c2 @atom:c2 @atom:ce @atom:ce @atom:c2 - @dihedral:c2-n-c-c3 @atom:c2 @atom:n @atom:c @atom:c3 - @dihedral:c2-n-cs-c3 @atom:c2 @atom:n @atom:cs @atom:c3 - @dihedral:c2-ne-c-c3 @atom:c2 @atom:ne @atom:c @atom:c3 - @dihedral:c2-ne-cs-c3 @atom:c2 @atom:ne @atom:cs @atom:c3 - @dihedral:c2-pe-c-c3 @atom:c2 @atom:pe @atom:c @atom:c3 - @dihedral:c2-pe-cs-c3 @atom:c2 @atom:pe @atom:cs @atom:c3 - @dihedral:c3-cs-cs-c3 @atom:c3 @atom:cs @atom:cs @atom:c3 - @dihedral:c3-c-c-c3 @atom:c3 @atom:c @atom:c @atom:c3 - @dihedral:c3-c-cs-c3 @atom:c3 @atom:c @atom:cs @atom:c3 - @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca - @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca - @dihedral:c3-cs-n-ca @atom:c3 @atom:cs @atom:n @atom:ca - @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3 - @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3 - @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3 - @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3 - @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3 - @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3 - @dihedral:c3-nu-ca-ca @atom:c3 @atom:nu @atom:ca @atom:ca - @dihedral:c3-nh-ca-ca @atom:c3 @atom:nh @atom:ca @atom:ca - @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3 - @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3 - @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3 - @dihedral:c3-p3-c-c3 @atom:c3 @atom:p3 @atom:c @atom:c3 - @dihedral:c3-p3-cs-c3 @atom:c3 @atom:p3 @atom:cs @atom:c3 - @dihedral:c3-ss-c-c3 @atom:c3 @atom:ss @atom:c @atom:c3 - @dihedral:c3-ss-cs-c3 @atom:c3 @atom:ss @atom:cs @atom:c3 - @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3 - @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3 - @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3 - @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3 - @dihedral:c3-sy-cs-c3 @atom:c3 @atom:sy @atom:cs @atom:c3 - @dihedral:c3-sy-c-c3 @atom:c3 @atom:sy @atom:c @atom:c3 - @dihedral:ca-ca-c-c3 @atom:ca @atom:ca @atom:c @atom:c3 - @dihedral:ca-ca-cs-c3 @atom:ca @atom:ca @atom:cs @atom:c3 - @dihedral:c-c3-c3-c3 @atom:c @atom:c3 @atom:c3 @atom:c3 - @dihedral:c-n-cs-c3 @atom:c @atom:n @atom:cs @atom:c3 - @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3 - @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3 - @dihedral:hc-c3-c-c3 @atom:hc @atom:c3 @atom:c @atom:c3 - @dihedral:hc-c3-cs-c3 @atom:hc @atom:c3 @atom:cs @atom:c3 - @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3 - @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3 - @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3 - @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3 - @dihedral:ho-oh-c-c3 @atom:ho @atom:oh @atom:c @atom:c3 - @dihedral:ho-oh-cs-c3 @atom:ho @atom:oh @atom:cs @atom:c3 - @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3 - @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3 - @dihedral:o-n-c-c3 @atom:o @atom:n @atom:c @atom:c3 - @dihedral:o-n-cs-c3 @atom:o @atom:n @atom:cs @atom:c3 - @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5 - @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5 - @dihedral:os-py-c-c3 @atom:os @atom:py @atom:c @atom:c3 - @dihedral:os-py-cs-c3 @atom:os @atom:py @atom:cs @atom:c3 - } # (end of Dihedrals By Type) - - write_once("In Settings") { - improper_coeff @improper:X-o-c-o cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-c-o cvff 10.5 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2 # bsd.on C6H6 nmodes - improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2 - improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2 - improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2 - improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2 - improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2 - improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2 - improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2 - improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2 - improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2 - improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2 # (not used in tyr!) - improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2 - improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2 - improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 - improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2 - improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type (gaff_imp.py)") { - @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o - @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o - @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha - @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn - @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn - @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn - @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3 - @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2 - @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3 - @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3 - @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn - @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o - @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3 - @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3 - @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc - @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc - @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o - @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh - @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2 - @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na - @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2 - @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na - @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2 - @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3 - @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f - @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl - @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br - @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i - @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh - @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3 - @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3 - @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o - @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2 - @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh - @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os - @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2 - @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2 - @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2 - } # (end of Impropers By Type) - - - write_once("In Init") { - # Default styles and settings for AMBER based force-fields: - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - improper_style hybrid cvff - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - kspace_style pppm 0.0001 - - # NOTE: If you do not want to use long-range coulombic forces, - # comment out the two lines above and uncomment this line: - # pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 - - pair_modify mix arithmetic - special_bonds amber - } - -} - - diff --git a/tools/moltemplate/moltemplate/force_fields/graphene.lt b/tools/moltemplate/moltemplate/force_fields/graphene.lt deleted file mode 100644 index 3bc476c3ab..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/graphene.lt +++ /dev/null @@ -1,61 +0,0 @@ -# The minimal unit cell for graphine contains only 2 atoms: -# (which I arbitrarily named "C1" and "C2") - -Graphene { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0000 - $atom:C2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0000 - } - - # Now define the "C" atom type - write_once("Data Masses") { - @atom:C 12.0 - } - write_once("In Settings") { - # i j epsilon sigma - pair_coeff @atom:C @atom:C lj/cut/coul/long 0.068443 3.407 - - # The Lennard-Jones parameters above were chosen to realistically model - # the interaction between graphene and water - # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, - # Chem Phys Lett, 348:187 (2001) - # NOTE: If you want to simulate movement of the carbon atoms, then you must - # choose a more appropriate force field for the carbon atoms, such as - # AIREBO or Tersoff. You can do this by editing the "pair_coeff" above. - # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134, - # demonstrates how to use the AIREBO potential in LAMMPS.) - - # Define a group consisting of only carbon atoms in graphene molecules - group Cgraphene type @atom:C - } - write_once("In Init") { - # -- Default styles (used in this file for graphene carbon) -- - units real - atom_style full #(full enables you to to add other molecules later) - pair_style hybrid lj/cut/coul/long 10.0 - } -} # Graphene - - - - -# This is a 2-dimensional hexagonal unit cell. The unit vectors are: -# -# (2.4595121467478, 0, 0) -# (1.2297560733739, 2.13, 0) -# -# You can create a sheet of single-layer graphene this way: -# -# small_crystal = new Graphene [3].move(2.45951214, 0, 0) -# [3].move(1.229756, 2.13, 0) -# -# For thicker sheets, follow the instructions in the "graphite.lt" file. -# -# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms. -# To increase it to 1.422 Angstroms, uncomment the following line: -# -# Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42 -# -# You will have to change the unit cell lattice vectors (see above) accordingly diff --git a/tools/moltemplate/moltemplate/force_fields/graphite.lt b/tools/moltemplate/moltemplate/force_fields/graphite.lt deleted file mode 100644 index 49fb49fb08..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/graphite.lt +++ /dev/null @@ -1,61 +0,0 @@ -import "graphene.lt" # defines "Graphene" - - -# ------------ Graphite ----------- -# -# Note: For graphite: sheets stacked in the Z direction are separated by a -# distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction -# by a distance of d (1.42 Angstroms). To add additional graphene layers -# you could use: -# sheet2 = new Graphene [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# sheet2[*][*].move(0, 1.42, 3.35) -# sheet3 = new Graphene [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# sheet3[*][*].move(0, -1.42, 6.70) -# etc... -# -# This should work fine. -# However, to build a thick sheet of graphite, it may be less trouble -# to use a 4-atom unit cell which includes two graphene layers. -# Here is one way to do that: - -Graphite inherits Graphene { - - # This allows us to access access the "@atom:C" carbon atom type - # whose properties are defined in the "Graphene" object (see "graphene.lt"). - # That atom is NOT globally defined. It belongs to the "Graphene" object. - # This is one way to access it. Alternately, you could redefine it here - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0 - $atom:C2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0 - $atom:C3 $mol:... @atom:C 0.0 -0.61487803668695 1.065 3.35 - $atom:C4 $mol:... @atom:C 0.0 0.61487803668695 1.775 3.35 - } - - # Note: The first two lines in the "Data Atoms" section override the positions - # of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene" - # (which this object inherits). This is okay. - -} # Graphite - - - - - - -# This is a 3-dimensional hexagonal unit cell. The unit vectors are: -# -# (2.4595121467478, 0, 0 ) -# (1.2297560733739, 2.13, 0 ) -# ( 0, 0, 6.70) - -# Then you could create a thick sheet of graphite this way: -# -# graphite = new Graphite [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# [5].move(0,0,6.70) -# -# (Your graphite slab will contain an even number of graphene sheets.) diff --git a/tools/moltemplate/moltemplate/force_fields/images/graphene_unit_cell.jpg b/tools/moltemplate/moltemplate/force_fields/images/graphene_unit_cell.jpg deleted file mode 100644 index 12dbf8fca2..0000000000 Binary files a/tools/moltemplate/moltemplate/force_fields/images/graphene_unit_cell.jpg and /dev/null differ diff --git a/tools/moltemplate/moltemplate/force_fields/images/ice_rect8_unitcell.png b/tools/moltemplate/moltemplate/force_fields/images/ice_rect8_unitcell.png deleted file mode 100644 index 5bd6057e1e..0000000000 Binary files a/tools/moltemplate/moltemplate/force_fields/images/ice_rect8_unitcell.png and /dev/null differ diff --git a/tools/moltemplate/moltemplate/force_fields/images/spce_ball_and_stick.jpg b/tools/moltemplate/moltemplate/force_fields/images/spce_ball_and_stick.jpg deleted file mode 100644 index 60aaf90b95..0000000000 Binary files a/tools/moltemplate/moltemplate/force_fields/images/spce_ball_and_stick.jpg and /dev/null differ diff --git a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt b/tools/moltemplate/moltemplate/force_fields/loplsaa.lt deleted file mode 100644 index 017411a75f..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt +++ /dev/null @@ -1,271 +0,0 @@ -############################################################################ -## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## -## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459 -## Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ## -## CREDIT: Sebastian Echeverri (file format conversion) ## -############################################################################ -# This file was generated using: -# tinkerparm2lt.py -name OPLSAA -file loplsaa_ext.prm -dihedral-style opls -zeropad 3 -# (...and then EDITED manually to make sure the default bond, angle, -# and improper interactions for these atoms remain unchanged) - - -import "oplsaa.lt" # <-- Load the ordinary OPLS parameters first - # We will augment and override them below - - - -OPLSAA { - - # Additional atom types and parameters appended to the OPLSAA force-field: - - write_once("In Charges") { - set type @atom:80L charge -0.222 # "Alkane CH3- (LOPLS CT_CH3)" - set type @atom:81L charge -0.148 # "Alkane -CH2- (LOPLS CT_CH2)" - set type @atom:81LL charge 0.19 # "Alkane -CH2- (LOPLS ALT)" - set type @atom:85LCH3 charge 0.074 # "Alkane H-C CH3 (LOPLS HC_CH3)" - set type @atom:85LCH2 charge 0.074 # "Alkane H-C CH2 (LOPLS HC_CH2)" - set type @atom:87L charge -0.16 # "Alkene RH-C= (LOPLS CM_CH)" - set type @atom:89L charge 0.16 # "Alkene H-C= (LOPLS HC_CH)" - set type @atom:86L charge 0.0 # "Alkene R2-C= (LOPLS)" - set type @atom:88L charge -0.23 # "Alkene H2-C= (LOPLS)" - set type @atom:96L charge -0.683 # "Alcohol -OH (LOPLS)" - set type @atom:97L charge 0.418 # "Alcohol -OH (LOPLS)" - set type @atom:111L charge -0.7 # "Diol -OH (LOPLS)" - set type @atom:112L charge 0.435 # "Diol -OH (LOPLS)" - set type @atom:113L charge -0.73 # "Triol -OH (LOPLS)" - set type @atom:114L charge 0.465 # "Triol -OH (LOPLS)" - set type @atom:118L charge 0.06 # "Diol & Triol H-COH (LOPLS)" - set type @atom:169L charge 0.005 # "Chloroalkene Cl-CH= (LOPLS)" - set type @atom:266L charge -0.07 # "Uracil & Thymine C5 (LOPLS)" - set type @atom:267L charge 0.08 # "Uracil & Thymine C6 (LOPLS)" - set type @atom:280L charge -0.06 # "Cytosine C5 (LOPLS)" - set type @atom:281L charge 0.1 # "Cytosine C6 (LOPLS)" - set type @atom:324L charge -0.06 # "CytosineH+ C5 (LOPLS)" - set type @atom:325L charge 0.1 # "CytosineH+ C6 (LOPLS)" - set type @atom:340L charge 0.18 # "Trifluorothymine CF3- (LOPLS)" - set type @atom:342L charge 0.12 # "Chloroalkene Cl2-C= (LOPLS)" - set type @atom:406L charge 0.75 # "Ester -COOR (LOPLS)" - set type @atom:407L charge -0.55 # "Ester C=O (LOPLS)" - set type @atom:408L charge -0.45 # "Ester CO-O-R (LOPLS)" - set type @atom:458L charge -0.03 # "Vinyl Ether =CH-OR (LOPLS)" - set type @atom:459L charge 0.085 # "Vinyl Ether =CR-OR (LOPLS)" - set type @atom:649L charge -0.344 # "Cl..CH3..Cl- Sn2 TS (LOPLS)" - set type @atom:718L charge 0.06 # "Propylene Carbonate CH2 (LOPLS)" - set type @atom:718LL charge 0.03 # "Propylene Carbonate CH2 (LOPLS ALT)" - set type @atom:900L charge -0.25 # "Allene/Ketene H2C=C=X (LOPLS)" - set type @atom:901L charge -0.1 # "Allene/Ketene HRC=C=X (LOPLS)" - set type @atom:902L charge 0.05 # "Allene/Ketene R2C=C=X (LOPLS)" - } #(end of atom partial charges) - - - write_once("Data Masses") { - @atom:80L 12.011 - @atom:81L 12.011 - @atom:81LL 12.011 - @atom:85LCH3 1.008 - @atom:85LCH2 1.008 - @atom:87L 12.011 - @atom:89L 1.008 - @atom:86L 12.011 - @atom:88L 12.011 - @atom:96L 15.999 - @atom:97L 1.008 - @atom:111L 15.999 - @atom:112L 1.008 - @atom:113L 15.999 - @atom:114L 1.008 - @atom:118L 1.008 - @atom:169L 12.011 - @atom:266L 12.011 - @atom:267L 12.011 - @atom:280L 12.011 - @atom:281L 12.011 - @atom:324L 12.011 - @atom:325L 12.011 - @atom:340L 12.011 - @atom:342L 12.011 - @atom:406L 12.011 - @atom:407L 15.999 - @atom:408L 15.999 - @atom:458L 12.011 - @atom:459L 12.011 - @atom:649L 12.011 - @atom:718L 1.008 - @atom:718LL 1.008 - @atom:900L 12.011 - @atom:901L 12.011 - @atom:902L 12.011 - } #(end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using abovee are equivalent to the complete - # @atom names used below: - - replace{ @atom:80L @atom:80L_b013_a013_d013L_i013 } - replace{ @atom:81L @atom:81L_b013_a013_d013L_i013 } - replace{ @atom:81LL @atom:81LL_b013_a013_d013LL_i013 } - replace{ @atom:85LCH3 @atom:85LCH3_b046_a046_d046_i046 } - replace{ @atom:85LCH2 @atom:85LCH2_b046_a046_d046_i046 } - replace{ @atom:87L @atom:87L_b047_a047_d047L_i047 } - replace{ @atom:89L @atom:89L_b046_a046_d046_i046 } - replace{ @atom:86L @atom:86L_b047_a047_d047L_i047 } - replace{ @atom:88L @atom:88L_b047_a047_d047L_i047 } - replace{ @atom:96L @atom:96L_b005_a005_d005L_i005 } - replace{ @atom:97L @atom:97L_b007_a007_d007L_i007 } - replace{ @atom:111L @atom:111L_b005_a005_d005L_i005 } - replace{ @atom:112L @atom:112L_b007_a007_d007L_i007 } - replace{ @atom:113L @atom:113L_b005_a005_d005L_i005 } - replace{ @atom:114L @atom:114L_b007_a007_d007L_i007 } - replace{ @atom:118L @atom:118L_b046_a046_d046L_i046 } - replace{ @atom:169L @atom:169L_b047_a047_d047L_i047 } - replace{ @atom:266L @atom:266L_b047_a047_d047L_i047 } - replace{ @atom:267L @atom:267L_b047_a047_d047L_i047 } - replace{ @atom:280L @atom:280L_b047_a047_d047L_i047 } - replace{ @atom:281L @atom:281L_b047_a047_d047L_i047 } - replace{ @atom:324L @atom:324L_b047_a047_d047L_i047 } - replace{ @atom:325L @atom:325L_b047_a047_d047L_i047 } - replace{ @atom:340L @atom:340L_b047_a047_d047L_i047 } - replace{ @atom:342L @atom:342L_b047_a047_d047L_i047 } - replace{ @atom:406L @atom:406L_b003_a003_d003L_i003 } - replace{ @atom:407L @atom:407L_b004_a004_d004L_i004 } - replace{ @atom:408L @atom:408L_b020_a020_d020L_i020 } - replace{ @atom:458L @atom:458L_b047_a047_d047L_i047 } - replace{ @atom:459L @atom:459L_b047_a047_d047L_i047 } - replace{ @atom:649L @atom:649L_b047_a047_d047L_i047 } - replace{ @atom:718L @atom:718L_b046_a046_d046L_i046 } - replace{ @atom:718LL @atom:718LL_b046_a046_d046L_i046 } - replace{ @atom:900L @atom:900L_b047_a047_d047L_i047 } - replace{ @atom:901L @atom:901L_b047_a047_d047L_i047 } - replace{ @atom:902L @atom:902L_b047_a047_d047L_i047 } - - - - - # --------------- Non-Bonded interactions: --------------------- - # http://lammps.sandia.gov/doc/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:80L_b013_a013_d013L_i013 @atom:80L_b013_a013_d013L_i013 0.066 3.5 - pair_coeff @atom:81L_b013_a013_d013L_i013 @atom:81L_b013_a013_d013L_i013 0.066 3.5 - pair_coeff @atom:81LL_b013_a013_d013LL_i013 @atom:81LL_b013_a013_d013LL_i013 0.066 0.35 - pair_coeff @atom:85LCH3_b046_a046_d046_i046 @atom:85LCH3_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:85LCH2_b046_a046_d046_i046 @atom:85LCH2_b046_a046_d046_i046 0.026290630975 2.5 - pair_coeff @atom:87L_b047_a047_d047L_i047 @atom:87L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:89L_b046_a046_d046_i046 @atom:89L_b046_a046_d046_i046 0.03 2.42 - pair_coeff @atom:86L_b047_a047_d047L_i047 @atom:86L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:88L_b047_a047_d047L_i047 @atom:88L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:96L_b005_a005_d005L_i005 @atom:96L_b005_a005_d005L_i005 0.17 0.312 - pair_coeff @atom:97L_b007_a007_d007L_i007 @atom:97L_b007_a007_d007L_i007 0.0 0.0 - pair_coeff @atom:111L_b005_a005_d005L_i005 @atom:111L_b005_a005_d005L_i005 0.17 0.307 - pair_coeff @atom:112L_b007_a007_d007L_i007 @atom:112L_b007_a007_d007L_i007 0.0 0.0 - pair_coeff @atom:113L_b005_a005_d005L_i005 @atom:113L_b005_a005_d005L_i005 0.17 0.307 - pair_coeff @atom:114L_b007_a007_d007L_i007 @atom:114L_b007_a007_d007L_i007 0.0 0.0 - pair_coeff @atom:118L_b046_a046_d046L_i046 @atom:118L_b046_a046_d046L_i046 0.03 0.25 - pair_coeff @atom:169L_b047_a047_d047L_i047 @atom:169L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:266L_b047_a047_d047L_i047 @atom:266L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:267L_b047_a047_d047L_i047 @atom:267L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:280L_b047_a047_d047L_i047 @atom:280L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:281L_b047_a047_d047L_i047 @atom:281L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:324L_b047_a047_d047L_i047 @atom:324L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:325L_b047_a047_d047L_i047 @atom:325L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:340L_b047_a047_d047L_i047 @atom:340L_b047_a047_d047L_i047 0.08 3.5 - pair_coeff @atom:342L_b047_a047_d047L_i047 @atom:342L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:406L_b003_a003_d003L_i003 @atom:406L_b003_a003_d003L_i003 0.105 0.31875 - pair_coeff @atom:407L_b004_a004_d004L_i004 @atom:407L_b004_a004_d004L_i004 0.168 0.3108 - pair_coeff @atom:408L_b020_a020_d020L_i020 @atom:408L_b020_a020_d020L_i020 0.17 0.255 - pair_coeff @atom:458L_b047_a047_d047L_i047 @atom:458L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:459L_b047_a047_d047L_i047 @atom:459L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:649L_b047_a047_d047L_i047 @atom:649L_b047_a047_d047L_i047 0.076 3.55 - pair_coeff @atom:718L_b046_a046_d046L_i046 @atom:718L_b046_a046_d046L_i046 0.15 0.242 - pair_coeff @atom:718LL_b046_a046_d046L_i046 @atom:718LL_b046_a046_d046L_i046 0.15 0.242 - pair_coeff @atom:900L_b047_a047_d047L_i047 @atom:900L_b047_a047_d047L_i047 0.086 3.3 - pair_coeff @atom:901L_b047_a047_d047L_i047 @atom:901L_b047_a047_d047L_i047 0.086 3.3 - pair_coeff @atom:902L_b047_a047_d047L_i047 @atom:902L_b047_a047_d047L_i047 0.086 3.3 - } #(end of pair_coeffs) - - - # Bond parameters for these atoms are not modified - - # Angle parameters for these atoms are not modified - - # Improper parameters for these atoms are not modified - - # Dihedral parameters for some of these atoms are modified: - - # ----------- Dihedral Interactions: ------------ - # http://lammps.sandia.gov/doc/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - write_once("In Settings") { - dihedral_coeff @dihedral:013L_013L_013L_013L 0.6446926386 -0.2143420172 0.1782194073 0.0 - dihedral_coeff @dihedral:X_047L_047L_X 0.0 12.2502629063 0.0 0.0 - dihedral_coeff @dihedral:047L_047L_013L_013L -0.8050121893 0.3218905354 -0.1032768881 0.0 - dihedral_coeff @dihedral:013L_013L_013L_047L 0.4821902486 0.1343683078 0.1777461759 0.0 - dihedral_coeff @dihedral:046L_013LL_005L_007L 0.00962596 -0.0145554 0.381091 0.0 - dihedral_coeff @dihedral:046L_013LL_013LL_005L 0.0143774 0.033021 0.26687 0.0 - dihedral_coeff @dihedral:013LL_013LL_005L_007L -0.675785 -0.0160421 0.373199 0.0 - dihedral_coeff @dihedral:013LL_013LL_013LL_005L 1.31261 -0.266307 0.637867 0.0 - dihedral_coeff @dihedral:005L_013LL_013LL_005L 2.69106 -0.849706 0.725731 0.0 - dihedral_coeff @dihedral:013LL_003L_020L_013LL 3.11923 5.73771 0.0 0.0 - dihedral_coeff @dihedral:013LL_020L_003L_004L 0.0 5.73772 0.0 0.0 - dihedral_coeff @dihedral:046L_013LL_003L_020L -0.00742471 0.00217734 0.111803 0.0 - dihedral_coeff @dihedral:003L_020L_013LL_013LL -1.7354 -1.24844 0.623897 0.0 - dihedral_coeff @dihedral:046L_013LL_013LL_020L 0.0113337 0.0236209 0.429747 0.0 - dihedral_coeff @dihedral:013LL_013LL_003L_020L 0.884988 -0.626905 -0.493344 0.0 - dihedral_coeff @dihedral:013LL_013LL_003L_004L -0.276019 1.23685 -0.670745 0.0 - dihedral_coeff @dihedral:003L_013LL_013LL_046L -0.0021152 0.0173542 -0.295208 0.0 - dihedral_coeff @dihedral:003L_013LL_013LL_013LL -2.30738 -0.627326 0.621951 0.0 - dihedral_coeff @dihedral:013LL_013LL_013LL_020L 2.25871 -1.02408 1.0071 0.0 - dihedral_coeff @dihedral:020L_013LL_013LL_020L 4.66787 -2.62698 1.3248 0.0 - dihedral_coeff @dihedral:005L_013LL_013LL_020L 5.03208 -2.37742 1.23809 0.0 - } #(end of dihedral_coeffs) - - # Rules for creating dihedral interactions according to atom type: - # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - - write_once("Data Dihedrals By Type") { - @dihedral:013L_013L_013L_013L @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* - @dihedral:X_047L_047L_X @atom:* @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d047L_i* @atom:* - @dihedral:047L_047L_013L_013L @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* - @dihedral:013L_013L_013L_047L @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d047L_i* - @dihedral:046L_013LL_005L_007L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d007L_i* - @dihedral:046L_013LL_013LL_005L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* - @dihedral:013LL_013LL_005L_007L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d007L_i* - @dihedral:013LL_013LL_013LL_005L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* - @dihedral:005L_013LL_013LL_005L @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* - @dihedral:013LL_003L_020L_013LL @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* - @dihedral:013LL_020L_003L_004L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d004L_i* - @dihedral:046L_013LL_003L_020L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* - @dihedral:003L_020L_013LL_013LL @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* - @dihedral:046L_013LL_013LL_020L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* - @dihedral:013LL_013LL_003L_020L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* - @dihedral:013LL_013LL_003L_004L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d004L_i* - @dihedral:003L_013LL_013LL_046L @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d046L_i* - @dihedral:003L_013LL_013LL_013LL @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* - @dihedral:013LL_013LL_013LL_020L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* - @dihedral:020L_013LL_013LL_020L @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* - @dihedral:005L_013LL_013LL_020L @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* - } #(end of dihedrals by type) - - - # ----------- New Dihedral Interactions: ------------ - # http://lammps.sandia.gov/doc/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - -} # OPLSAA - diff --git a/tools/moltemplate/moltemplate/force_fields/martini.lt b/tools/moltemplate/moltemplate/force_fields/martini.lt deleted file mode 100644 index 9304de004a..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini.lt +++ /dev/null @@ -1,2227 +0,0 @@ -# Autogenerated by EMC 2 LT tool v0.1 on 2017-06-28 -# -# cd martini/ -# emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini -# mv -f martini.lt ../ -# -# For details see the "README.txt" file (located in "force_fields/martini/") -# -# (Note: The rigid bond constraints used original MARTINI model for -# cholesterol have been replaced by stiff but flexible bonds. -# There is a trade-off between increasing the stiffness of the bonds, and -# using larger time steps. To alter the stiffness of the bonds, and edit -# the "ITEM BOND" section of the "cholesterol.prm", edit the "k" parameters -# (3rd column, for the "S..." entries), and run "emcprm2lt.py" again.) -# -# Adapted from EMC by Pieter J. in 't Veld -# Originally written as, FFNAME:MARTINI STYLE:COARSE VERSION:V2.0 on Feb 2014 -# "emcprm2lt.py" was written by David Stelter. - - -MARTINI { - - write_once("Data Masses") { - @atom:BP4 72.000000 # BP4 - @atom:C1 72.000000 # C1 - @atom:C2 72.000000 # C2 - @atom:C3 72.000000 # C3 - @atom:C4 72.000000 # C4 - @atom:C5 72.000000 # C5 - @atom:N0 72.000000 # N0 - @atom:Na 72.000000 # Na - @atom:Nd 72.000000 # Nd - @atom:Nda 72.000000 # Nda - @atom:P1 72.000000 # P1 - @atom:P2 72.000000 # P2 - @atom:P3 72.000000 # P3 - @atom:P4 72.000000 # P4 - @atom:P5 72.000000 # P5 - @atom:Q0 72.000000 # Q0 - @atom:Qa 72.000000 # Qa - @atom:Qd 72.000000 # Qd - @atom:Qda 72.000000 # Qda - @atom:SC1 54.000000 # SC1 - @atom:SC2 54.000000 # SC2 - @atom:SC3 54.000000 # SC3 - @atom:SC4 54.000000 # SC4 - @atom:SC5 54.000000 # SC5 - @atom:SN0 54.000000 # SN0 - @atom:SNa 54.000000 # SNa - @atom:SNd 54.000000 # SNd - @atom:SNda 54.000000 # SNda - @atom:SP1 54.000000 # SP1 - @atom:SP2 54.000000 # SP2 - @atom:SP3 54.000000 # SP3 - @atom:SP4 54.000000 # SP4 - @atom:SP5 54.000000 # SP5 - @atom:SQ0 54.000000 # SQ0 - @atom:SQa 54.000000 # SQa - @atom:SQd 54.000000 # SQd - @atom:SQda 54.000000 # SQda - @atom:C41 72.000000 # C41 - @atom:C42 72.000000 # C42 - @atom:Na1 72.000000 # Na1 - @atom:Na2 72.000000 # Na2 - @atom:Qa1 72.000000 # Qa1 - @atom:Qa2 72.000000 # Qa2 - @atom:SC11 54.000000 # SC11 - @atom:SC110 54.000000 # SC110 - @atom:SC111 54.000000 # SC111 - @atom:SC112 54.000000 # SC112 - @atom:SC12 54.000000 # SC12 - @atom:SC13 54.000000 # SC13 - @atom:SC14 54.000000 # SC14 - @atom:SC15 54.000000 # SC15 - @atom:SC16 54.000000 # SC16 - @atom:SC17 54.000000 # SC17 - @atom:SC18 54.000000 # SC18 - @atom:SC19 54.000000 # SC19 - @atom:SC31 54.000000 # SC31 - @atom:SC32 54.000000 # SC32 - @atom:SC33 54.000000 # SC33 - @atom:SP11 54.000000 # SP11 - @atom:SP12 54.000000 # SP12 - } # end of atom masses - - # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- - replace{ @atom:BP4 @atom:BP4_bBP4_aBP4_dBP4_iBP4} - replace{ @atom:C1 @atom:C1_bC1_aC1_dC1_iC1} - replace{ @atom:C2 @atom:C2_bC2_aC2_dC2_iC2} - replace{ @atom:C3 @atom:C3_bC3_aC3_dC3_iC3} - replace{ @atom:C4 @atom:C4_bC4_aC4_dC4_iC4} - replace{ @atom:C5 @atom:C5_bC5_aC5_dC5_iC5} - replace{ @atom:N0 @atom:N0_bN0_aN0_dN0_iN0} - replace{ @atom:Na @atom:Na_bNa_aNa_dNa_iNa} - replace{ @atom:Nd @atom:Nd_bNd_aNd_dNd_iNd} - replace{ @atom:Nda @atom:Nda_bNda_aNda_dNda_iNda} - replace{ @atom:P1 @atom:P1_bP1_aP1_dP1_iP1} - replace{ @atom:P2 @atom:P2_bP2_aP2_dP2_iP2} - replace{ @atom:P3 @atom:P3_bP3_aP3_dP3_iP3} - replace{ @atom:P4 @atom:P4_bP4_aP4_dP4_iP4} - replace{ @atom:P5 @atom:P5_bP5_aP5_dP5_iP5} - replace{ @atom:Q0 @atom:Q0_bQ0_aQ0_dQ0_iQ0} - replace{ @atom:Qa @atom:Qa_bQa_aQa_dQa_iQa} - replace{ @atom:Qd @atom:Qd_bQd_aQd_dQd_iQd} - replace{ @atom:Qda @atom:Qda_bQda_aQda_dQda_iQda} - replace{ @atom:SC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1} - replace{ @atom:SC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2} - replace{ @atom:SC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3} - replace{ @atom:SC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4} - replace{ @atom:SC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5} - replace{ @atom:SN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0} - replace{ @atom:SNa @atom:SNa_bSNa_aSNa_dSNa_iSNa} - replace{ @atom:SNd @atom:SNd_bSNd_aSNd_dSNd_iSNd} - replace{ @atom:SNda @atom:SNda_bSNda_aSNda_dSNda_iSNda} - replace{ @atom:SP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1} - replace{ @atom:SP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2} - replace{ @atom:SP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3} - replace{ @atom:SP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4} - replace{ @atom:SP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5} - replace{ @atom:SQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0} - replace{ @atom:SQa @atom:SQa_bSQa_aSQa_dSQa_iSQa} - replace{ @atom:SQd @atom:SQd_bSQd_aSQd_dSQd_iSQd} - replace{ @atom:SQda @atom:SQda_bSQda_aSQda_dSQda_iSQda} - replace{ @atom:C41 @atom:C41_bC4_aC41_dC41_iC41} - replace{ @atom:C42 @atom:C42_bC4_aC42_dC42_iC42} - replace{ @atom:Na1 @atom:Na1_bNa1_aNa1_dNa1_iNa1} - replace{ @atom:Na2 @atom:Na2_bNa2_aNa2_dNa2_iNa2} - replace{ @atom:Qa1 @atom:Qa1_bQa1_aQa1_dQa1_iQa1} - replace{ @atom:Qa2 @atom:Qa2_bQa2_aQa2_dQa2_iQa2} - replace{ @atom:SC11 @atom:SC11_bSC11_aSC11_dSC11_iSC11} - replace{ @atom:SC110 @atom:SC110_bSC110_aSC110_dSC110_iSC110} - replace{ @atom:SC111 @atom:SC111_bSC111_aSC111_dSC111_iSC111} - replace{ @atom:SC112 @atom:SC112_bSC112_aSC112_dSC112_iSC112} - replace{ @atom:SC12 @atom:SC12_bSC12_aSC12_dSC12_iSC12} - replace{ @atom:SC13 @atom:SC13_bSC13_aSC13_dSC13_iSC13} - replace{ @atom:SC14 @atom:SC14_bSC14_aSC14_dSC14_iSC14} - replace{ @atom:SC15 @atom:SC15_bSC15_aSC15_dSC15_iSC15} - replace{ @atom:SC16 @atom:SC16_bSC16_aSC16_dSC16_iSC16} - replace{ @atom:SC17 @atom:SC17_bSC17_aSC17_dSC17_iSC17} - replace{ @atom:SC18 @atom:SC18_bSC18_aSC18_dSC18_iSC18} - replace{ @atom:SC19 @atom:SC19_bSC19_aSC19_dSC19_iSC19} - replace{ @atom:SC31 @atom:SC31_bSC31_aSC31_dSC31_iSC31} - replace{ @atom:SC32 @atom:SC32_bSC32_aSC32_dSC32_iSC32} - replace{ @atom:SC33 @atom:SC33_bSC33_aSC33_dSC33_iSC33} - replace{ @atom:SP11 @atom:SP11_bSP11_aSP11_dSP11_iSP11} - replace{ @atom:SP12 @atom:SP12_bSP12_aSP12_dSP12_iSP12} - # END EQUIVALENCE - - write_once("In Settings") { - # ----- Non-Bonded interactions ----- - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-BP4 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # BP4-C1 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # BP4-C2 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-C3 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-C4 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # BP4-C5 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # BP4-N0 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Na - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Nd - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Nda - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-P1 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-P2 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-P3 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 5.700000 # BP4-P4 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-P5 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Q0 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qa - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qd - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qda - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # BP4-SC1 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # BP4-SC2 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-SC3 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-SC4 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # BP4-SC5 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # BP4-SN0 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNa - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNd - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNda - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-SP1 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-SP2 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-SP3 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-SP4 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SP5 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQ0 - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQa - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQd - pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQda - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C1 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C2 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C3 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-C4 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-C5 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-N0 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Na - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Nd - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Nda - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-P1 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-P2 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-P3 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-P4 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-P5 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Q0 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qa - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qd - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qda - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC1 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC2 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC3 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-SC4 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-SC5 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SN0 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNa - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNd - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNda - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SP1 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-SP2 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-SP3 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-SP4 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-SP5 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQ0 - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQa - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQd - pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQda - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-C2 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-C3 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-C4 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-C5 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-N0 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Na - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Nd - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Nda - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-P1 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-P2 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-P3 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-P4 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-P5 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Q0 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qa - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qd - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qda - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC1 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC2 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC3 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SC4 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SC5 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SN0 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNa - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNd - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNda - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SP1 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SP2 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SP3 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-SP4 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-SP5 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQ0 - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQa - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQd - pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQda - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C3 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C4 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C5 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-N0 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Na - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Nd - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Nda - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-P1 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-P2 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-P3 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-P4 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-P5 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Q0 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qa - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qd - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qda - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC1 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC2 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC3 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC4 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC5 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SN0 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNa - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNd - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNda - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SP1 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-SP2 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-SP3 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SP4 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SP5 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQ0 - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQa - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQd - pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQda - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-C4 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-C5 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-N0 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Na - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Nd - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Nda - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-P1 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-P2 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-P3 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-P4 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-P5 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Q0 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qa - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qd - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qda - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SC1 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SC2 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC3 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC4 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC5 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SN0 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNa - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNd - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNda - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SP1 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SP2 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SP3 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SP4 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SP5 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQ0 - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQa - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQd - pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQda - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-C5 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-N0 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Na - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Nd - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Nda - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P1 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P2 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P3 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-P4 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-P5 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Q0 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qa - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qd - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qda - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SC1 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SC2 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC3 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC4 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC5 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SN0 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNa - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNd - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNda - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP1 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP2 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP3 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SP4 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SP5 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQ0 - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQa - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQd - pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQda - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-N0 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Na - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Nd - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Nda - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-P1 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-P2 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P3 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P4 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P5 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Q0 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qa - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qd - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qda - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # N0-SC1 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # N0-SC2 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC3 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC4 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC5 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SN0 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNa - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNd - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNda - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-SP1 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-SP2 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP3 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP4 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP5 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQ0 - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQa - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQd - pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQda - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Na - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-Nd - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-Nda - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P1 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P2 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P3 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-P4 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-P5 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Q0 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Qa - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-Qd - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-Qda - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC1 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC2 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC3 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na-SC4 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na-SC5 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na-SN0 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SNa - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SNd - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SNda - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP1 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP2 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP3 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SP4 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SP5 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SQ0 - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SQa - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SQd - pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SQda - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Nd - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-Nda - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P1 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P2 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P3 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-P4 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-P5 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Q0 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-Qa - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Qd - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-Qda - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC1 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC2 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC3 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Nd-SC4 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nd-SC5 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nd-SN0 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SNa - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SNd - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SNda - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP1 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP2 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP3 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SP4 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SP5 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SQ0 - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SQa - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SQd - pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SQda - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-Nda - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P1 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P2 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P3 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-P4 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-P5 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-Q0 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qa - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qd - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qda - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC1 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC2 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC3 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Nda-SC4 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nda-SC5 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nda-SN0 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNa - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNd - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNda - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP1 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP2 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP3 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-SP4 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SP5 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-SQ0 - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQa - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQd - pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQda - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P1 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P2 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P3 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P4 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P1-P5 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-Q0 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qa - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qd - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qda - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # P1-SC1 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # P1-SC2 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC3 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC4 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC5 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-SN0 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNa - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNd - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNda - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP1 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP2 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP3 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP4 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P1-SP5 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-SQ0 - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQa - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQd - pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQda - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P2 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P3 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P4 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P2-P5 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-Q0 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qa - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qd - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qda - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549714 4.700000 # P2-SC1 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # P2-SC2 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.740919 4.700000 # P2-SC3 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # P2-SC4 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P2-SC5 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P2-SN0 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNa - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNd - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNda - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP1 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP2 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP3 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP4 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P2-SP5 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SQ0 - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQa - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQd - pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQda - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-P3 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-P4 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-P5 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-Q0 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qa - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qd - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qda - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549714 4.700000 # P3-SC1 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # P3-SC2 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.740919 4.700000 # P3-SC3 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # P3-SC4 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P3-SC5 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P3-SN0 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNa - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNd - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNda - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SP1 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SP2 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SP3 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SP4 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SP5 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SQ0 - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQa - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQd - pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQda - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-P4 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-P5 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Q0 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qa - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qd - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qda - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # P4-SC1 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # P4-SC2 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # P4-SC3 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # P4-SC4 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # P4-SC5 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P4-SN0 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNa - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNd - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNda - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P4-SP1 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P4-SP2 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-SP3 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-SP4 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SP5 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQ0 - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQa - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQd - pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQda - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-P5 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-Q0 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qa - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qd - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qda - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # P5-SC1 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # P5-SC2 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # P5-SC3 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # P5-SC4 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # P5-SC5 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P5-SN0 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNa - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNd - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNda - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP1 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP2 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP3 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP4 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP5 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SQ0 - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQa - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQd - pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQda - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-Q0 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qa - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qd - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qda - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Q0-SC1 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Q0-SC2 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Q0-SC3 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Q0-SC4 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Q0-SC5 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-SN0 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNa - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNd - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNda - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SP1 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SP2 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # Q0-SP3 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Q0-SP4 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Q0-SP5 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-SQ0 - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQa - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQd - pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQda - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-Qa - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-Qd - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-Qda - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa-SC1 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa-SC2 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa-SC3 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa-SC4 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa-SC5 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa-SN0 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa-SNa - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SNd - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SNda - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SP1 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SP2 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP3 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP4 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP5 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa-SQ0 - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SQa - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SQd - pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SQda - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-Qd - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-Qda - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qd-SC1 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qd-SC2 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qd-SC3 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qd-SC4 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qd-SC5 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qd-SN0 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SNa - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Qd-SNd - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SNda - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SP1 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SP2 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP3 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP4 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP5 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qd-SQ0 - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SQa - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SQd - pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SQda - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-Qda - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qda-SC1 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qda-SC2 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qda-SC3 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qda-SC4 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qda-SC5 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qda-SN0 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNa - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNd - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNda - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SP1 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SP2 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP3 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP4 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP5 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qda-SQ0 - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQa - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQd - pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQda - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC1 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC2 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC3 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC1-SC4 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC1-SC5 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SN0 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNa - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNd - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNda - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SP1 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC1-SP2 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC1-SP3 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC1-SP4 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC1-SP5 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQ0 - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQa - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQd - pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQda - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC2-SC2 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC2-SC3 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SC4 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SC5 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SN0 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNa - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNd - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNda - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SP1 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SP2 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SP3 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC2-SP4 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC2-SP5 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQ0 - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQa - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQd - pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQda - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC3 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC4 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC5 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SN0 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNa - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNd - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNda - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SP1 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC3-SP2 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC3-SP3 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SP4 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SP5 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQ0 - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQa - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQd - pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQda - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SC4 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SC5 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SN0 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNa - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNd - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNda - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SP1 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SP2 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SP3 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SP4 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SP5 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQ0 - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQa - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQd - pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQda - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SC5 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SN0 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNa - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNd - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNda - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP1 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP2 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP3 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SP4 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SP5 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQ0 - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQa - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQd - pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQda - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SN0 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNa - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNd - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNda - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.717018 4.300000 # SN0-SP1 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.717018 4.300000 # SN0-SP2 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP3 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP4 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP5 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQ0 - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQa - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQd - pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQda - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SNa - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SNd - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SNda - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP1 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP2 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP3 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SP4 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SP5 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SQ0 - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SQa - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SQd - pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SQda - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SNd - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SNda - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP1 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP2 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP3 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SP4 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SP5 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SQ0 - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SQa - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SQd - pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SQda - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SNda - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP1 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP2 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP3 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNda-SP4 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SP5 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNda-SQ0 - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQa - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQd - pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQda - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP1 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP2 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP3 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP4 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP1-SP5 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP1-SQ0 - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQa - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQd - pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQda - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP2 - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP3 - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP4 - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP2-SP5 - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SQ0 - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQa - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQd - pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQda - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SP3 - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SP4 - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SP5 - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SQ0 - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQa - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQd - pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQda - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP4-SP4 - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SP5 - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQ0 - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQa - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQd - pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQda - pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SP5 - pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP5-SQ0 - pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQa - pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQd - pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQda - pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SQ0-SQ0 - pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQa - pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQd - pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQda - pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SQa-SQa - pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SQa-SQd - pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQa-SQda - pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SQd-SQd - pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQd-SQda - pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQda-SQda - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-BP4 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-C1 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-C2 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C3 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C41 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C4 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C5 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-N0 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Na - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Nd - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Nda - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-P1 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-P2 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-P3 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-P4 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-P5 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Q0 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qa - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qd - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qda - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SC1 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SC2 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC3 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC4 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC5 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SN0 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNa - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNd - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNda - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SP1 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SP2 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SP3 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SP4 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SP5 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQ0 - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQa - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQd - pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQda - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-BP4 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-C1 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-C2 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C3 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C42 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C4 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C5 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-N0 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Na - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Nd - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Nda - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-P1 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-P2 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-P3 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-P4 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-P5 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Q0 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qa - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qd - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qda - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SC1 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SC2 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC3 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC4 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC5 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SN0 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNa - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNd - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNda - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SP1 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SP2 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SP3 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SP4 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SP5 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQ0 - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQa - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQd - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQda - pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C41 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-BP4 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C1 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C2 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C3 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C4 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-C5 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-N0 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Na1 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Na - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-Nd - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-Nda - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P1 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P2 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P3 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-P4 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-P5 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Q0 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Qa - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-Qd - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-Qda - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC1 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC2 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC3 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-SC4 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-SC5 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-SN0 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SNa - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SNd - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SNda - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP1 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP2 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP3 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SP4 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SP5 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SQ0 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SQa - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SQd - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SQda - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C41 - pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C42 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-BP4 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C1 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C2 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C3 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C4 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-C5 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-N0 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na2 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-Nd - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-Nda - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P1 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P2 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P3 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-P4 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-P5 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Q0 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Qa - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-Qd - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-Qda - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC1 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC2 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC3 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-SC4 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-SC5 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-SN0 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SNa - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SNd - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SNda - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP1 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP2 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP3 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SP4 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SP5 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SQ0 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SQa - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SQd - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SQda - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C41 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C42 - pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-BP4 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-C1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-C2 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa1-C3 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C4 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa1-C5 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa1-N0 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Nd - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Nda - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-P1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-P2 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P3 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P4 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P5 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa1-Q0 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Qa1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Qa - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-Qd - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-Qda - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-SC1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-SC2 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa1-SC3 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-SC4 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa1-SC5 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa1-SN0 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-SNa - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SNd - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SNda - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SP1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SP2 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP3 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP4 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP5 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa1-SQ0 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SQa - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SQd - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SQda - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C41 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C42 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na1 - pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-BP4 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-C1 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-C2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa2-C3 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C4 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa2-C5 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa2-N0 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Nd - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Nda - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-P1 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-P2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P3 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P4 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P5 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa2-Q0 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-Qd - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-Qda - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-SC1 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-SC2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa2-SC3 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-SC4 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa2-SC5 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa2-SN0 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-SNa - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SNd - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SNda - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SP1 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SP2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP3 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP4 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP5 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa2-SQ0 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SQa - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SQd - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SQda - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C41 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C42 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na1 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na2 - pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-BP4 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C2 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C3 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C4 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C5 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-N0 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Nd - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Nda - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-P1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC11-P2 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC11-P3 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-P4 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-P5 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Q0 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qd - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qda - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC11 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC2 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC3 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC11-SC4 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC11-SC5 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SN0 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNa - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNd - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNda - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SP1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC11-SP2 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC11-SP3 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC11-SP4 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC11-SP5 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQ0 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQa - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQd - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQda - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C41 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C42 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na2 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa1 - pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-BP4 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C3 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C4 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C5 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-N0 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Nd - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Nda - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-P1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC110-P2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC110-P3 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-P4 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-P5 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Q0 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qd - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qda - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC110 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC3 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC110-SC4 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC110-SC5 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SN0 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNa - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNd - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNda - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SP1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC110-SP2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC110-SP3 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC110-SP4 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC110-SP5 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQ0 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQa - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQd - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQda - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C41 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C42 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa1 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa2 - pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC11 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-BP4 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C3 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C4 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C5 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-N0 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Nd - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Nda - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-P1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC111-P2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC111-P3 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-P4 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-P5 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Q0 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qd - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qda - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC111 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC3 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC111-SC4 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC111-SC5 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SN0 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNa - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNd - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNda - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SP1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC111-SP2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC111-SP3 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC111-SP4 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC111-SP5 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQ0 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQa - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQd - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQda - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C41 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C42 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa1 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa2 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC11 - pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC110 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-BP4 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C3 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C4 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C5 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-N0 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Nd - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Nda - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-P1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC112-P2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC112-P3 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-P4 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-P5 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Q0 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qd - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qda - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC112 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC3 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC112-SC4 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC112-SC5 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SN0 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNa - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNd - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNda - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SP1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC112-SP2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC112-SP3 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC112-SP4 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC112-SP5 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQ0 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQa - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQd - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQda - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C41 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C42 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa1 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa2 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC11 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC110 - pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC111 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-BP4 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C3 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C4 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C5 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-N0 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Nd - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Nda - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-P1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC12-P2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC12-P3 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-P4 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-P5 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Q0 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qd - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qda - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC12 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC3 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC12-SC4 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC12-SC5 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SN0 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNa - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNd - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNda - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SP1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC12-SP2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC12-SP3 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC12-SP4 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC12-SP5 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQ0 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQa - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQd - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQda - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C41 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C42 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa1 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa2 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC11 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC110 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC111 - pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC112 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-BP4 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C3 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C4 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C5 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-N0 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Nd - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Nda - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-P1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC13-P2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC13-P3 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-P4 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-P5 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Q0 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qd - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qda - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC13 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC3 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC13-SC4 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC13-SC5 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SN0 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNa - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNd - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNda - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SP1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC13-SP2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC13-SP3 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC13-SP4 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC13-SP5 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQ0 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQa - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQd - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQda - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C41 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C42 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa1 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa2 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC11 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC110 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC111 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC112 - pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC12 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-BP4 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C3 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C4 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C5 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-N0 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Nd - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Nda - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-P1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC14-P2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC14-P3 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-P4 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-P5 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Q0 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qd - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qda - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC14 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC3 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC14-SC4 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC14-SC5 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SN0 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNa - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNd - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNda - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SP1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC14-SP2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC14-SP3 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC14-SP4 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC14-SP5 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQ0 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQa - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQd - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQda - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C41 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C42 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa1 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa2 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC11 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC110 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC111 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC112 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC12 - pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC13 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-BP4 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C3 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C4 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C5 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-N0 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Nd - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Nda - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-P1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC15-P2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC15-P3 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-P4 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-P5 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Q0 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qd - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qda - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC15 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC3 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC15-SC4 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC15-SC5 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SN0 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNa - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNd - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNda - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SP1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC15-SP2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC15-SP3 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC15-SP4 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC15-SP5 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQ0 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQa - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQd - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQda - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C41 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C42 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa1 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa2 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC11 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC110 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC111 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC112 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC12 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC13 - pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC14 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-BP4 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C3 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C4 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C5 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-N0 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Nd - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Nda - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-P1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC16-P2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC16-P3 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-P4 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-P5 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Q0 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qd - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qda - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC16 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC3 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC16-SC4 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC16-SC5 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SN0 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNa - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNd - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNda - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SP1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC16-SP2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC16-SP3 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC16-SP4 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC16-SP5 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQ0 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQa - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQd - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQda - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C41 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C42 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa1 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa2 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC11 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC110 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC111 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC112 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC12 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC13 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC14 - pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC15 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-BP4 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C3 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C4 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C5 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-N0 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Nd - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Nda - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-P1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC17-P2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC17-P3 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-P4 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-P5 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Q0 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qd - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qda - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC17 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC3 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC17-SC4 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC17-SC5 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SN0 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNa - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNd - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNda - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SP1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC17-SP2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC17-SP3 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC17-SP4 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC17-SP5 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQ0 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQa - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQd - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQda - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C41 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C42 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa1 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa2 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC11 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC110 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC111 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC112 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC12 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC13 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC14 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC15 - pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC16 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-BP4 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C3 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C4 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C5 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-N0 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Nd - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Nda - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-P1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC18-P2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC18-P3 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-P4 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-P5 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Q0 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qd - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qda - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC18 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC3 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC18-SC4 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC18-SC5 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SN0 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNa - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNd - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNda - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SP1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC18-SP2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC18-SP3 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC18-SP4 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC18-SP5 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQ0 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQa - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQd - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQda - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C41 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C42 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa1 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa2 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC11 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC110 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC111 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC112 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC12 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC13 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC14 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC15 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC16 - pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC17 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-BP4 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C3 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C4 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C5 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-N0 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Nd - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Nda - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-P1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC19-P2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC19-P3 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-P4 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-P5 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Q0 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qd - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qda - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC19 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC3 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC19-SC4 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC19-SC5 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SN0 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNa - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNd - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNda - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SP1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC19-SP2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC19-SP3 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC19-SP4 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC19-SP5 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQ0 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQa - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQd - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQda - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C41 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C42 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa1 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa2 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC11 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC110 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC111 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC112 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC12 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC13 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC14 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC15 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC16 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC17 - pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC18 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-BP4 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C3 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C4 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C5 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-N0 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Nd - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Nda - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-P1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC31-P2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC31-P3 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-P4 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-P5 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Q0 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qd - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qda - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC31 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC3 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC4 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC5 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SN0 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNa - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNd - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNda - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SP1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC31-SP2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC31-SP3 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SP4 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SP5 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQ0 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQa - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQd - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQda - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C41 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C42 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa1 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa2 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC11 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC110 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC111 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC112 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC12 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC13 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC14 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC15 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC16 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC17 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC18 - pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC19 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-BP4 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C3 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C4 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C5 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-N0 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Nd - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Nda - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-P1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC32-P2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC32-P3 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-P4 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-P5 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Q0 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qd - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qda - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC32 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC3 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC4 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC5 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SN0 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNa - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNd - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNda - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SP1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC32-SP2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC32-SP3 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SP4 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SP5 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQ0 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQa - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQd - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQda - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C41 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C42 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa1 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa2 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC11 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC110 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC111 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC112 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC12 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC13 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC14 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC15 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC16 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC17 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC18 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC19 - pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC31 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-BP4 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C3 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C4 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C5 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-N0 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Nd - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Nda - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-P1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC33-P2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC33-P3 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-P4 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-P5 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Q0 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qd - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qda - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC33 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC3 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC4 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC5 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SN0 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNa - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNd - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNda - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SP1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC33-SP2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC33-SP3 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SP4 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SP5 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQ0 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQa - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQd - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQda - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C41 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C42 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa1 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa2 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC11 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC110 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC111 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC112 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC12 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC13 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC14 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC15 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC16 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC17 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC18 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC19 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC31 - pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC32 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-BP4 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SP11-C1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SP11-C2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C3 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C4 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C5 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP11-N0 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Nd - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Nda - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P3 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P4 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # SP11-P5 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP11-Q0 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qd - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qda - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SP11-SC2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC3 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC4 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC5 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP11-SN0 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNa - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNd - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNda - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP11_bSP11_aSP11_dSP11_iSP11 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP11 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP3 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP4 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP11-SP5 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP11-SQ0 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQa - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQd - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQda - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C41 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C42 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa1 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa2 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC11 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC110 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC111 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC112 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC12 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC13 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC14 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC15 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC16 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC17 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC18 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC19 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC31 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC32 - pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC33 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-BP4 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SP12-C1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SP12-C2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C3 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C4 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C5 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP12-N0 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Nd - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Nda - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P3 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P4 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # SP12-P5 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP12-Q0 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qd - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qda - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SP12-SC2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC3 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC4 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC5 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP12-SN0 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNa - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNd - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNda - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP12_bSP12_aSP12_dSP12_iSP12 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP12 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP3 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP4 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP12-SP5 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP12-SQ0 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQa - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQd - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQda - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C41 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C42 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa1 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa2 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC11 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC110 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC111 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC112 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC12 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC13 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC14 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC15 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC16 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC17 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC18 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC19 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC31 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC32 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC33 - pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP11_bSP11_aSP11_dSP11_iSP11 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP11 - } # end of nonbonded parameters - - write_once("In Settings") { - # ----- Bonds ----- - bond_coeff @bond:C1-C1 harmonic 1.493787 4.700000 # C1-C1 - bond_coeff @bond:C1-C3 harmonic 1.493787 4.700000 # C1-C3 - bond_coeff @bond:C1-C4 harmonic 1.493787 4.700000 # C1-C4 - bond_coeff @bond:C1-Na harmonic 1.493787 4.700000 # C1-Na - bond_coeff @bond:C1-Na1 harmonic 1.493787 4.700000 # C1-Na1 - bond_coeff @bond:C1-Na2 harmonic 1.493787 4.700000 # C1-Na2 - bond_coeff @bond:C1-P5 harmonic 1.493787 4.700000 # C1-P5 - bond_coeff @bond:C2-C4 harmonic 1.493787 4.700000 # C2-C4 - bond_coeff @bond:C3-P1 harmonic 1.493787 4.700000 # C3-P1 - bond_coeff @bond:C4-C4 harmonic 1.493787 4.700000 # C4-C4 - bond_coeff @bond:C4-Na harmonic 1.493787 4.700000 # C4-Na - bond_coeff @bond:Na-Na harmonic 1.493787 3.700000 # Na-Na - bond_coeff @bond:Na-Na1 harmonic 1.493787 3.700000 # Na-Na1 - bond_coeff @bond:Na-Na2 harmonic 1.493787 3.700000 # Na-Na2 - bond_coeff @bond:Na-Qa harmonic 1.493787 4.700000 # Na-Qa - bond_coeff @bond:Na-Qa1 harmonic 1.493787 3.700000 # Na-Qa1 - bond_coeff @bond:Na-Qa2 harmonic 1.493787 3.700000 # Na-Qa2 - bond_coeff @bond:Na1-Qa harmonic 1.493787 3.700000 # Na1-Qa - bond_coeff @bond:Na2-Qa harmonic 1.493787 3.700000 # Na2-Qa - bond_coeff @bond:P1-P5 harmonic 1.493787 3.700000 # P1-P5 - bond_coeff @bond:P4-Qa harmonic 1.493787 3.700000 # P4-Qa - bond_coeff @bond:P5-Qa harmonic 1.493787 4.700000 # P5-Qa - bond_coeff @bond:P5-Qa1 harmonic 1.493787 3.700000 # P5-Qa1 - bond_coeff @bond:P5-Qa2 harmonic 1.493787 3.700000 # P5-Qa2 - bond_coeff @bond:Q0-Qa harmonic 1.493787 4.700000 # Q0-Qa - bond_coeff @bond:Qa-Qd harmonic 1.493787 4.700000 # Qa-Qd - bond_coeff @bond:C1-C1 harmonic 1.493787 4.700000 # C1-C1 - bond_coeff @bond:C1-C3 harmonic 1.493787 4.700000 # C1-C3 - bond_coeff @bond:C1-Na harmonic 1.493787 4.700000 # C1-Na - bond_coeff @bond:C1-SC12 harmonic 1.493787 4.250000 # C1-SC12 - bond_coeff @bond:C1-SC17 harmonic 1.493787 4.250000 # C1-SC17 - bond_coeff @bond:Na-SC1 harmonic 1.493787 4.700000 # Na-SC1 - bond_coeff @bond:Qa-SC111 harmonic 1.493787 4.250000 # Qa-SC111 - bond_coeff @bond:SC1-SC11 harmonic 23.900600 3.410000 # SC1-SC11 - bond_coeff @bond:SC1-SC13 harmonic 23.900600 2.030000 # SC1-SC13 - bond_coeff @bond:SC1-SC15 harmonic 23.900600 2.420000 # SC1-SC15 - bond_coeff @bond:SC1-SC16 harmonic 23.900600 2.940000 # SC1-SC16 - bond_coeff @bond:SC1-SC17 harmonic 23.900600 4.060000 # SC1-SC17 - bond_coeff @bond:SC1-SC18 harmonic 23.900600 2.030000 # SC1-SC18 - bond_coeff @bond:SC1-SC3 harmonic 23.900600 2.600000 # SC1-SC3 - bond_coeff @bond:SC1-SC32 harmonic 23.900600 3.460000 # SC1-SC32 - bond_coeff @bond:SC1-SP1 harmonic 23.900600 2.420000 # SC1-SP1 - bond_coeff @bond:SC11-SC12 harmonic 23.900600 5.440000 # SC11-SC12 - bond_coeff @bond:SC11-SC13 harmonic 23.900600 2.130000 # SC11-SC13 - bond_coeff @bond:SC11-SC14 harmonic 23.900600 2.940000 # SC11-SC14 - bond_coeff @bond:SC11-SC31 harmonic 23.900600 2.720000 # SC11-SC31 - bond_coeff @bond:SC11-SP1 harmonic 23.900600 6.040000 # SC11-SP1 - bond_coeff @bond:SC110-SC3 harmonic 23.900600 2.600000 # SC110-SC3 - bond_coeff @bond:SC110-SP1 harmonic 23.900600 2.420000 # SC110-SP1 - bond_coeff @bond:SC110-SP11 harmonic 23.900600 3.410000 # SC110-SP11 - bond_coeff @bond:SC111-SC112 harmonic 23.900600 3.680000 # SC111-SC112 - bond_coeff @bond:SC111-SP11 harmonic 23.900600 5.440000 # SC111-SP11 - bond_coeff @bond:SC111-SP12 harmonic 23.900600 4.060000 # SC111-SP12 - bond_coeff @bond:SC112-SP1 harmonic 23.900600 2.030000 # SC112-SP1 - bond_coeff @bond:SC112-SP11 harmonic 23.900600 2.130000 # SC112-SP11 - bond_coeff @bond:SC12-SC13 harmonic 23.900600 3.680000 # SC12-SC13 - bond_coeff @bond:SC12-SC14 harmonic 23.900600 4.060000 # SC12-SC14 - bond_coeff @bond:SC14-SC31 harmonic 23.900600 3.460000 # SC14-SC31 - bond_coeff @bond:SC15-SC16 harmonic 23.900600 3.410000 # SC15-SC16 - bond_coeff @bond:SC15-SC3 harmonic 23.900600 2.600000 # SC15-SC3 - bond_coeff @bond:SC16-SC17 harmonic 23.900600 5.440000 # SC16-SC17 - bond_coeff @bond:SC16-SC18 harmonic 23.900600 2.130000 # SC16-SC18 - bond_coeff @bond:SC16-SC19 harmonic 23.900600 6.040000 # SC16-SC19 - bond_coeff @bond:SC16-SC32 harmonic 23.900600 2.720000 # SC16-SC32 - bond_coeff @bond:SC17-SC18 harmonic 23.900600 3.680000 # SC17-SC18 - bond_coeff @bond:SC19-SC32 harmonic 23.900600 4.930000 # SC19-SC32 - bond_coeff @bond:SC31-SP1 harmonic 23.900600 4.930000 # SC31-SP1 - bond_coeff @bond:SC33-SP1 harmonic 23.900600 4.930000 # SC33-SP1 - bond_coeff @bond:SC33-SP11 harmonic 23.900600 2.720000 # SC33-SP11 - bond_coeff @bond:SC33-SP12 harmonic 23.900600 3.460000 # SC33-SP12 - bond_coeff @bond:SP1-SP11 harmonic 23.900600 6.040000 # SP1-SP11 - bond_coeff @bond:SP11-SP12 harmonic 23.900600 2.940000 # SP11-SP12 - } - - write_once("Data Bonds By Type") { - @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i* - @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i* - @bond:C1-C4 @atom:*_bC1_a*_d*_i* @atom:*_bC4_a*_d*_i* - @bond:C1-Na @atom:*_bC1_a*_d*_i* @atom:*_bNa_a*_d*_i* - @bond:C1-Na1 @atom:*_bC1_a*_d*_i* @atom:*_bNa1_a*_d*_i* - @bond:C1-Na2 @atom:*_bC1_a*_d*_i* @atom:*_bNa2_a*_d*_i* - @bond:C1-P5 @atom:*_bC1_a*_d*_i* @atom:*_bP5_a*_d*_i* - @bond:C2-C4 @atom:*_bC2_a*_d*_i* @atom:*_bC4_a*_d*_i* - @bond:C3-P1 @atom:*_bC3_a*_d*_i* @atom:*_bP1_a*_d*_i* - @bond:C4-C4 @atom:*_bC4_a*_d*_i* @atom:*_bC4_a*_d*_i* - @bond:C4-Na @atom:*_bC4_a*_d*_i* @atom:*_bNa_a*_d*_i* - @bond:Na-Na @atom:*_bNa_a*_d*_i* @atom:*_bNa_a*_d*_i* - @bond:Na-Na1 @atom:*_bNa_a*_d*_i* @atom:*_bNa1_a*_d*_i* - @bond:Na-Na2 @atom:*_bNa_a*_d*_i* @atom:*_bNa2_a*_d*_i* - @bond:Na-Qa @atom:*_bNa_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:Na-Qa1 @atom:*_bNa_a*_d*_i* @atom:*_bQa1_a*_d*_i* - @bond:Na-Qa2 @atom:*_bNa_a*_d*_i* @atom:*_bQa2_a*_d*_i* - @bond:Na1-Qa @atom:*_bNa1_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:Na2-Qa @atom:*_bNa2_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:P1-P5 @atom:*_bP1_a*_d*_i* @atom:*_bP5_a*_d*_i* - @bond:P4-Qa @atom:*_bP4_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:P5-Qa @atom:*_bP5_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:P5-Qa1 @atom:*_bP5_a*_d*_i* @atom:*_bQa1_a*_d*_i* - @bond:P5-Qa2 @atom:*_bP5_a*_d*_i* @atom:*_bQa2_a*_d*_i* - @bond:Q0-Qa @atom:*_bQ0_a*_d*_i* @atom:*_bQa_a*_d*_i* - @bond:Qa-Qd @atom:*_bQa_a*_d*_i* @atom:*_bQd_a*_d*_i* - @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i* - @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i* - @bond:C1-Na @atom:*_bC1_a*_d*_i* @atom:*_bNa_a*_d*_i* - @bond:C1-SC12 @atom:*_bC1_a*_d*_i* @atom:*_bSC12_a*_d*_i* - @bond:C1-SC17 @atom:*_bC1_a*_d*_i* @atom:*_bSC17_a*_d*_i* - @bond:Na-SC1 @atom:*_bNa_a*_d*_i* @atom:*_bSC1_a*_d*_i* - @bond:Qa-SC111 @atom:*_bQa_a*_d*_i* @atom:*_bSC111_a*_d*_i* - @bond:SC1-SC11 @atom:*_bSC1_a*_d*_i* @atom:*_bSC11_a*_d*_i* - @bond:SC1-SC13 @atom:*_bSC1_a*_d*_i* @atom:*_bSC13_a*_d*_i* - @bond:SC1-SC15 @atom:*_bSC1_a*_d*_i* @atom:*_bSC15_a*_d*_i* - @bond:SC1-SC16 @atom:*_bSC1_a*_d*_i* @atom:*_bSC16_a*_d*_i* - @bond:SC1-SC17 @atom:*_bSC1_a*_d*_i* @atom:*_bSC17_a*_d*_i* - @bond:SC1-SC18 @atom:*_bSC1_a*_d*_i* @atom:*_bSC18_a*_d*_i* - @bond:SC1-SC3 @atom:*_bSC1_a*_d*_i* @atom:*_bSC3_a*_d*_i* - @bond:SC1-SC32 @atom:*_bSC1_a*_d*_i* @atom:*_bSC32_a*_d*_i* - @bond:SC1-SP1 @atom:*_bSC1_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC11-SC12 @atom:*_bSC11_a*_d*_i* @atom:*_bSC12_a*_d*_i* - @bond:SC11-SC13 @atom:*_bSC11_a*_d*_i* @atom:*_bSC13_a*_d*_i* - @bond:SC11-SC14 @atom:*_bSC11_a*_d*_i* @atom:*_bSC14_a*_d*_i* - @bond:SC11-SC31 @atom:*_bSC11_a*_d*_i* @atom:*_bSC31_a*_d*_i* - @bond:SC11-SP1 @atom:*_bSC11_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC110-SC3 @atom:*_bSC110_a*_d*_i* @atom:*_bSC3_a*_d*_i* - @bond:SC110-SP1 @atom:*_bSC110_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC110-SP11 @atom:*_bSC110_a*_d*_i* @atom:*_bSP11_a*_d*_i* - @bond:SC111-SC112 @atom:*_bSC111_a*_d*_i* @atom:*_bSC112_a*_d*_i* - @bond:SC111-SP11 @atom:*_bSC111_a*_d*_i* @atom:*_bSP11_a*_d*_i* - @bond:SC111-SP12 @atom:*_bSC111_a*_d*_i* @atom:*_bSP12_a*_d*_i* - @bond:SC112-SP1 @atom:*_bSC112_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC112-SP11 @atom:*_bSC112_a*_d*_i* @atom:*_bSP11_a*_d*_i* - @bond:SC12-SC13 @atom:*_bSC12_a*_d*_i* @atom:*_bSC13_a*_d*_i* - @bond:SC12-SC14 @atom:*_bSC12_a*_d*_i* @atom:*_bSC14_a*_d*_i* - @bond:SC14-SC31 @atom:*_bSC14_a*_d*_i* @atom:*_bSC31_a*_d*_i* - @bond:SC15-SC16 @atom:*_bSC15_a*_d*_i* @atom:*_bSC16_a*_d*_i* - @bond:SC15-SC3 @atom:*_bSC15_a*_d*_i* @atom:*_bSC3_a*_d*_i* - @bond:SC16-SC17 @atom:*_bSC16_a*_d*_i* @atom:*_bSC17_a*_d*_i* - @bond:SC16-SC18 @atom:*_bSC16_a*_d*_i* @atom:*_bSC18_a*_d*_i* - @bond:SC16-SC19 @atom:*_bSC16_a*_d*_i* @atom:*_bSC19_a*_d*_i* - @bond:SC16-SC32 @atom:*_bSC16_a*_d*_i* @atom:*_bSC32_a*_d*_i* - @bond:SC17-SC18 @atom:*_bSC17_a*_d*_i* @atom:*_bSC18_a*_d*_i* - @bond:SC19-SC32 @atom:*_bSC19_a*_d*_i* @atom:*_bSC32_a*_d*_i* - @bond:SC31-SP1 @atom:*_bSC31_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC33-SP1 @atom:*_bSC33_a*_d*_i* @atom:*_bSP1_a*_d*_i* - @bond:SC33-SP11 @atom:*_bSC33_a*_d*_i* @atom:*_bSP11_a*_d*_i* - @bond:SC33-SP12 @atom:*_bSC33_a*_d*_i* @atom:*_bSP12_a*_d*_i* - @bond:SP1-SP11 @atom:*_bSP1_a*_d*_i* @atom:*_bSP11_a*_d*_i* - @bond:SP11-SP12 @atom:*_bSP11_a*_d*_i* @atom:*_bSP12_a*_d*_i* - } # end of bonds - - write_once("In Settings") { - # ----- Angles ----- - angle_coeff @angle:C1-C1-C1 cosine/squared 2.987575 180.000000 # C1-C1-C1 - angle_coeff @angle:C1-C1-C3 cosine/squared 2.987575 180.000000 # C1-C1-C3 - angle_coeff @angle:C1-C1-Na cosine/squared 2.987575 180.000000 # C1-C1-Na - angle_coeff @angle:C1-C1-Na1 cosine/squared 2.987575 180.000000 # C1-C1-Na1 - angle_coeff @angle:C1-C1-Na2 cosine/squared 2.987575 180.000000 # C1-C1-Na2 - angle_coeff @angle:C1-C1-P5 cosine/squared 2.987575 180.000000 # C1-C1-P5 - angle_coeff @angle:C1-C3-C1 cosine/squared 5.377635 120.000000 # C1-C3-C1 - angle_coeff @angle:C1-C3-P1 cosine/squared 5.377635 180.000000 # C1-C3-P1 - angle_coeff @angle:C1-C4-C41 cosine/squared 5.377635 120.000000 # C1-C4-C41 - angle_coeff @angle:C1-C4-C42 cosine/squared 5.377635 120.000000 # C1-C4-C42 - angle_coeff @angle:C1-C41-C4 cosine/squared 1.195030 100.000000 # C1-C41-C4 - angle_coeff @angle:C1-C42-C4 cosine/squared 1.195030 100.000000 # C1-C42-C4 - angle_coeff @angle:C1-Na-Qa cosine/squared 2.987575 180.000000 # C1-Na-Qa - angle_coeff @angle:C1-Na-Qa1 cosine/squared 2.987575 180.000000 # C1-Na-Qa1 - angle_coeff @angle:C1-Na-Qa2 cosine/squared 2.987575 180.000000 # C1-Na-Qa2 - angle_coeff @angle:C1-Na1-Qa cosine/squared 2.987575 180.000000 # C1-Na1-Qa - angle_coeff @angle:C1-Na2-Qa cosine/squared 2.987575 180.000000 # C1-Na2-Qa - angle_coeff @angle:C1-P5-Qa cosine/squared 2.987575 180.000000 # C1-P5-Qa - angle_coeff @angle:C2-C4-C4 cosine/squared 5.377635 120.000000 # C2-C4-C4 - angle_coeff @angle:C4-C4-C4 cosine/squared 1.195030 100.000000 # C4-C4-C4 - angle_coeff @angle:C4-C4-Na cosine/squared 1.195030 100.000000 # C4-C4-Na - angle_coeff @angle:C4-Na-Qa cosine/squared 2.987575 180.000000 # C4-Na-Qa - angle_coeff @angle:C41-C1-Na cosine/squared 2.987575 180.000000 # C41-C1-Na - angle_coeff @angle:C42-C1-Na cosine/squared 2.987575 180.000000 # C42-C1-Na - angle_coeff @angle:Na-Na-Qa cosine/squared 2.987575 120.000000 # Na-Na-Qa - angle_coeff @angle:Na-Na-Qa1 cosine/squared 2.987575 120.000000 # Na-Na-Qa1 - angle_coeff @angle:Na-Na-Qa2 cosine/squared 2.987575 120.000000 # Na-Na-Qa2 - angle_coeff @angle:Na-Na1-Qa cosine/squared 2.987575 120.000000 # Na-Na1-Qa - angle_coeff @angle:Na-Na2-Qa cosine/squared 2.987575 120.000000 # Na-Na2-Qa - angle_coeff @angle:P1-P5-Qa cosine/squared 2.987575 120.000000 # P1-P5-Qa - angle_coeff @angle:C1-C1-C3 cosine/squared 2.987575 180.000000 # C1-C1-C3 - angle_coeff @angle:C1-C3-C1 cosine/squared 5.377635 120.000000 # C1-C3-C1 - angle_coeff @angle:C1-Na-SC19 cosine/squared 2.987575 180.000000 # C1-Na-SC19 - angle_coeff @angle:C1-SC12-SC11 cosine/squared 2.987575 180.000000 # C1-SC12-SC11 - angle_coeff @angle:C1-SC17-SC16 cosine/squared 2.987575 180.000000 # C1-SC17-SC16 - angle_coeff @angle:C3-C1-Na cosine/squared 2.987575 180.000000 # C3-C1-Na - angle_coeff @angle:Qa-SC111-SP11 cosine/squared 2.987575 180.000000 # Qa-SC111-SP11 - } - - write_once("Data Angles By Type") { - @angle:C1-C1-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* - @angle:C1-C1-C3 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* - @angle:C1-C1-Na @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* - @angle:C1-C1-Na1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa1_d*_i* - @angle:C1-C1-Na2 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa2_d*_i* - @angle:C1-C1-P5 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aP5_d*_i* - @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* - @angle:C1-C3-P1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aP1_d*_i* - @angle:C1-C4-C41 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC41_d*_i* - @angle:C1-C4-C42 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC42_d*_i* - @angle:C1-C41-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC41_d*_i* @atom:*_b*_aC4_d*_i* - @angle:C1-C42-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC42_d*_i* @atom:*_b*_aC4_d*_i* - @angle:C1-Na-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C1-Na-Qa1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa1_d*_i* - @angle:C1-Na-Qa2 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa2_d*_i* - @angle:C1-Na1-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa1_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C1-Na2-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa2_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C1-P5-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C2-C4-C4 @atom:*_b*_aC2_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* - @angle:C4-C4-C4 @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* - @angle:C4-C4-Na @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aNa_d*_i* - @angle:C4-Na-Qa @atom:*_b*_aC4_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C41-C1-Na @atom:*_b*_aC41_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* - @angle:C42-C1-Na @atom:*_b*_aC42_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* - @angle:Na-Na-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* - @angle:Na-Na-Qa1 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa1_d*_i* - @angle:Na-Na-Qa2 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa2_d*_i* - @angle:Na-Na1-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa1_d*_i* @atom:*_b*_aQa_d*_i* - @angle:Na-Na2-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa2_d*_i* @atom:*_b*_aQa_d*_i* - @angle:P1-P5-Qa @atom:*_b*_aP1_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aQa_d*_i* - @angle:C1-C1-C3 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* - @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* - @angle:C1-Na-SC19 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aSC19_d*_i* - @angle:C1-SC12-SC11 @atom:*_b*_aC1_d*_i* @atom:*_b*_aSC12_d*_i* @atom:*_b*_aSC11_d*_i* - @angle:C1-SC17-SC16 @atom:*_b*_aC1_d*_i* @atom:*_b*_aSC17_d*_i* @atom:*_b*_aSC16_d*_i* - @angle:C3-C1-Na @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* - @angle:Qa-SC111-SP11 @atom:*_b*_aQa_d*_i* @atom:*_b*_aSC111_d*_i* @atom:*_b*_aSP11_d*_i* - } # end of angles - - write_once("In Init") { - # Warning: This is a very generic "In Init" section, further - # modification prior to any simulation is extremely likely - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid cosine/squared - pair_style hybrid lj/gromacs/coul/gromacs 9.000000 12.000000 - special_bonds lj/coul 0.0 0.0 0.0 - } # end init - -} # MARTINI - diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt deleted file mode 100644 index 2e20697a43..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt +++ /dev/null @@ -1,42 +0,0 @@ -The files in this directory are used to create the "martini.lt" file -(containing MARTINI force field parameters for moltemplate). -These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld. -The original MARTINI files are distributed at http://cgmartini.nl - -Conversion from EMC (.PRM) format to moltemplate (.LT) format was -done using the "emcprm2lt.py" script written by David Stelter. -Here is an example how to use the emcprm2lt.py script: - -emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini - -This will generate a file named "martini.lt" which (in this example) -only includes the force field parameters for lipids and cholestrol. -Later you can define new molecules in moltemplate using: - -import "martini.lt" -NewMolecule inherits MARTINI { - write("Data Atoms") {...atom coordinates and types go here...} - write("Data Bond List") {...list of bonds goes here...} -} - -See "DOPC.lt" in /examples/coarse_grained/MARTINI_examples/ for more details. - -(Note: The rigid bond constraints used for cholesterol in the original MARTINI - model for cholesterol have been replaced by stiff but flexible bonds. - There is a trade-off between increasing the stiffness of the bonds - and using larger time steps. To alter the stiffness of the bonds - edit the "ITEM BOND" section of the "cholesterol.prm", edit the "k" - parameters (3rd column, for the "S..." entries, and run "emcprm2lt.py" again.) - ----- Credits: ---- -emcprm2lt.py was written by David Stelter -EMC was written by Pieter J. in 't Veld -MARTINI was created by S.J. Marrink and coworkers (http://cgmartini.nl) - ----- additional citation request ---- - -Since we borrowed force field parameters from files distributed with EMC, -if you use files generated by "emcprm2lt.py", please also cite the EMC paper: -P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 - - diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm deleted file mode 100644 index 844fafe100..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm +++ /dev/null @@ -1,164 +0,0 @@ -# -# Martini interaction parameters using martini.30634.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION 2011 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -P51 72 P5 2 0 polar -P52 72 P5 2 0 polar -P53 72 P5 2 0 polar -P54 72 P5 2 0 polar -P55 72 P5 2 0 polar -P56 72 P5 2 0 polar -P57 72 P5 2 0 polar -P58 72 P5 2 0 polar -P59 72 P5 2 0 polar - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -P51 P5 P51 P51 P51 P51 -P52 P5 P52 P52 P52 P52 -P53 P5 P53 P53 P53 P53 -P54 P5 P54 P54 P54 P54 -P55 P5 P55 P55 P55 P55 -P56 P5 P56 P56 P56 P56 -P57 P5 P57 P57 P57 P57 -P58 P5 P58 P58 P58 P58 -P59 P5 P59 P59 P59 P59 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 - -AC1 P5 7500 0.33 -AC1 P51 20000 0.31 -AC2 P5 20000 0.265 -AC2 P53 7500 0.3 -C3 P1 5000 0.28 -C3 P5 5000 0.33 -C3 Qd 5000 0.28 -C5 P5 7500 0.31 -C5 P52 2500 0.4 -N0 P4 5000 0.34 -N0 P5 5000 0.33 -N0 Qd 5000 0.34 -P1 P5 5000 0.4 -P1 P55 20000 0.26 -P1 P56 7500 0.25 -P3 P5 7500 0.32 -P4 P5 5000 0.4 -P5 P5 5000 0.32 -P5 Qa 7500 0.32 -P5 SC4 7500 0.32 -P54 Qa 5000 0.4 -P57 SC4 7500 0.31 -P58 SC4 5000 0.32 -P59 SC4 5000 0.3 -SC4 SC4 20000 0.27 -SC4 SP1 20000 0.27 -SP1 SP1 20000 0.27 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -P1 C3 P5 25 180 -P4 N0 P5 25 180 -P5 C3 Qd 25 180 -P5 N0 Qd 25 180 -P5 SC4 SP1 50 150 -P57 SC4 SC4 50 150 -P58 SC4 SC4 50 150 -P58 SC4 SP1 50 150 -P59 SC4 SC4 50 90 -P59 SC4 SP1 50 210 - -ITEM END - -# Improper parameters - -ITEM IMPROPER - -# type1 type2 type3 type4 k psi0 - -P5 SC4 SP1 SP1 50 0 -P57 SC4 SC4 SC4 50 0 -P58 SC4 SC4 SP1 50 0 -P59 SC4 SC4 SP1 50 0 -SC4 SC4 SC4 SP1 200 0 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -ALA [P4] -ARG [P5][N0][Qd+1] -ARG0 [P5][N0][P4] -ASN [P5][P5] -ASP [P5][Qa-1] -ASP0 [P5][P3] -CYS [P5][C5] -GLN [P5][P4] -GLU [P54][Qa-1] -GLU0 [P5][P1] -GLY [P5] -HIS [P5][SC4]1[SP1][SP1]1 -ILE [P51][AC1] -LEU [P5][AC1] -LYS [P5][C3][Qd+1] -LYS0 [P5][C3][P1] -MET [P52][C5] -PHE [P57][SC4]1[SC4][SC4]1 -PRO [P53][AC2] -SER [P56][P1] -THR [P55][P1] -TRP [P59][SC4]1[SP1]2[SC4]1[SC4]2 -TYR [P58][SC4]1[SC4][SP1]1 -VAL [P5][AC2] - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm deleted file mode 100644 index f9b4f7b8d0..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm +++ /dev/null @@ -1,198 +0,0 @@ -# -# Martini interaction parameters using martini.30636.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION 2011 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -SC11 54 SC1 2 0 ring apolar -SC110 54 SC1 2 0 ring apolar -SC111 54 SC1 2 0 ring apolar -SC112 54 SC1 2 0 ring apolar -SC12 54 SC1 2 0 ring apolar -SC13 54 SC1 2 0 ring apolar -SC14 54 SC1 2 0 ring apolar -SC15 54 SC1 2 0 ring apolar -SC16 54 SC1 2 0 ring apolar -SC17 54 SC1 2 0 ring apolar -SC18 54 SC1 2 0 ring apolar -SC19 54 SC1 2 0 ring apolar -SC31 54 SC3 2 0 ring apolar -SC32 54 SC3 2 0 ring apolar -SC33 54 SC3 2 0 ring apolar -SP11 54 SP1 2 0 ring polar -SP12 54 SP1 2 0 ring polar - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -SC11 SC1 SC11 SC11 SC11 SC11 -SC110 SC1 SC110 SC110 SC110 SC110 -SC111 SC1 SC111 SC111 SC111 SC111 -SC112 SC1 SC112 SC112 SC112 SC112 -SC12 SC1 SC12 SC12 SC12 SC12 -SC13 SC1 SC13 SC13 SC13 SC13 -SC14 SC1 SC14 SC14 SC14 SC14 -SC15 SC1 SC15 SC15 SC15 SC15 -SC16 SC1 SC16 SC16 SC16 SC16 -SC17 SC1 SC17 SC17 SC17 SC17 -SC18 SC1 SC18 SC18 SC18 SC18 -SC19 SC1 SC19 SC19 SC19 SC19 -SC31 SC3 SC31 SC31 SC31 SC31 -SC32 SC3 SC32 SC32 SC32 SC32 -SC33 SC3 SC33 SC33 SC33 SC33 -SP11 SP1 SP11 SP11 SP11 SP11 -SP12 SP1 SP12 SP12 SP12 SP12 - -ITEM END - -# Bond parameters -# To change the bond stiffness, edit the "k" parameter - -ITEM BOND - -# type1 type2 k l0 - -C1 C1 1250 0.47 -C1 C3 1250 0.47 -C1 Na 1250 0.47 -C1 SC12 1250 0.425 -C1 SC17 1250 0.425 -Na SC1 1250 0.47 -Qa SC111 1250 0.425 -SC1 SC11 20000 0.341 -SC1 SC13 20000 0.203 -SC1 SC15 20000 0.242 -SC1 SC16 20000 0.294 -SC1 SC17 20000 0.406 -SC1 SC18 20000 0.203 -SC1 SC3 20000 0.26 -SC1 SC32 20000 0.346 -SC1 SP1 20000 0.242 -SC11 SC12 20000 0.544 -SC11 SC13 20000 0.213 -SC11 SC14 20000 0.294 -SC11 SC31 20000 0.272 -SC11 SP1 20000 0.604 -SC110 SC3 20000 0.26 -SC110 SP1 20000 0.242 -SC110 SP11 20000 0.341 -SC111 SC112 20000 0.368 -SC111 SP11 20000 0.544 -SC111 SP12 20000 0.406 -SC112 SP1 20000 0.203 -SC112 SP11 20000 0.213 -SC12 SC13 20000 0.368 -SC12 SC14 20000 0.406 -SC14 SC31 20000 0.346 -SC15 SC16 20000 0.341 -SC15 SC3 20000 0.26 -SC16 SC17 20000 0.544 -SC16 SC18 20000 0.213 -SC16 SC19 20000 0.604 -SC16 SC32 20000 0.272 -SC17 SC18 20000 0.368 -SC19 SC32 20000 0.493 -SC31 SP1 20000 0.493 -SC33 SP1 20000 0.493 -SC33 SP11 20000 0.272 -SC33 SP12 20000 0.346 -SP1 SP11 20000 0.604 -SP11 SP12 20000 0.294 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -C1 C1 C3 25 180 -C1 C3 C1 45 120 -C1 Na SC19 25 180 -C1 SC12 SC11 25 180 -C1 SC17 SC16 25 180 -C3 C1 Na 25 180 -Qa SC111 SP11 25 180 - -ITEM END - -# Improper parameters - -ITEM IMPROPER - -# type1 type2 type3 type4 k psi0 - -SC1 SC11 SC31 SP1 300 45 -SC1 SC11 SP1 SC31 300 -45 -SC11 SC12 SC14 SC31 100 0 -SC110 SC33 SP1 SP11 300 45 -SC110 SC33 SP11 SP1 300 -45 -SC112 SC111 SP11 SP12 300 -45 -SC112 SC111 SP12 SP11 300 45 -SC13 SC11 SC12 SC14 300 45 -SC13 SC11 SC14 SC12 300 -45 -SC15 SC16 SC19 SC32 300 -45 -SC15 SC16 SC32 SC19 300 45 -SC16 SC1 SC32 SC17 100 0 -SC18 SC1 SC16 SC17 300 45 -SC18 SC1 SC17 SC16 300 -45 -SC19 SC1 SC16 SC32 100 0 -SC19 SC1 SC17 SC32 100 0 -SC19 SC1 SC32 SC16 100 0 -SC31 SC11 SC14 SC12 100 0 -SC32 SC1 SC17 SC16 100 0 -SC33 SC111 SP11 SP12 100 0 -SP1 SC11 SC14 SC31 100 0 -SP1 SC11 SC31 SC14 100 0 -SP1 SC111 SC33 SP12 100 0 -SP1 SC12 SC31 SC14 100 0 -SP1 SC33 SP11 SP12 100 0 -SP1 SC33 SP12 SP11 100 0 -SP11 SC111 SP12 SC33 100 0 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -CHOA [SP1]1[SC110]3[SC33]2[SP11]1[SC112]6[SP12]4[SC111]5[Qa-1] -CHOL [SP1]1[SC1]3[SC31]2[SC11]1[SC13]6[SC14]4[SC12]5[C1] -CO [SC19]1([SC15]3[SC32]2[SC16]1[SC18]6[SC1]4[SC17]5[C1])[Na][C1][C3][C1][C1] - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm deleted file mode 100644 index 1139c421da..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm +++ /dev/null @@ -1,160 +0,0 @@ -# -# Martini interaction parameters using martini.30640.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION 2011 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -C41 72 C4 2 0 apolar -C42 72 C4 2 0 apolar -Na1 72 Na 2 0 intermediate -Na2 72 Na 2 0 intermediate -Qa1 72 Qa 2 0 charged -Qa2 72 Qa 2 0 charged - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -C41 C4 C4 C41 C41 C41 -C42 C4 C4 C42 C42 C42 -Na1 Na Na1 Na1 Na1 Na1 -Na2 Na Na2 Na2 Na2 Na2 -Qa1 Qa Qa1 Qa1 Qa1 Qa1 -Qa2 Qa Qa2 Qa2 Qa2 Qa2 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 - -C1 C1 1250 0.47 -C1 C3 1250 0.47 -C1 C4 1250 0.47 -C1 Na 1250 0.47 -C1 Na1 1250 0.47 -C1 Na2 1250 0.47 -C1 P5 1250 0.47 -C2 C4 1250 0.47 -C3 P1 1250 0.47 -C4 C4 1250 0.47 -C4 Na 1250 0.47 -Na Na 1250 0.37 -Na Na1 1250 0.37 -Na Na2 1250 0.37 -Na Qa 1250 0.47 -Na Qa1 1250 0.37 -Na Qa2 1250 0.37 -Na1 Qa 1250 0.37 -Na2 Qa 1250 0.37 -P1 P5 1250 0.37 -P4 Qa 1250 0.37 -P5 Qa 1250 0.47 -P5 Qa1 1250 0.37 -P5 Qa2 1250 0.37 -Q0 Qa 1250 0.47 -Qa Qd 1250 0.47 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -C1 C1 C1 25 180 -C1 C1 C3 25 180 -C1 C1 Na 25 180 -C1 C1 Na1 25 180 -C1 C1 Na2 25 180 -C1 C1 P5 25 180 -C1 C3 C1 45 120 -C1 C3 P1 45 180 -C1 C4 C41 45 120 -C1 C4 C42 45 120 -C1 C41 C4 10 100 -C1 C42 C4 10 100 -C1 Na Qa 25 180 -C1 Na Qa1 25 180 -C1 Na Qa2 25 180 -C1 Na1 Qa 25 180 -C1 Na2 Qa 25 180 -C1 P5 Qa 25 180 -C2 C4 C4 45 120 -C4 C4 C4 10 100 -C4 C4 Na 10 100 -C4 Na Qa 25 180 -C41 C1 Na 25 180 -C42 C1 Na 25 180 -Na Na Qa 25 120 -Na Na Qa1 25 120 -Na Na Qa2 25 120 -Na Na1 Qa 25 120 -Na Na2 Qa 25 120 -P1 P5 Qa 25 120 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -BOLA [Q0+1][Qa-1][Na][Na][C1][C1][C1][C1][C1][C1][C1][C1][Na][Na]([Qa-1][Q0+1])[C1][C1][C1][C1][C1][C1][C1][C1] -BOLB [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1][C1][C1][C1][C1][Na]([Qa-1][Q0+1])[Na][C1][C1][C1][C1] -DAPC [Q0+1][Qa-1][Na]([Na][C4][C4][C4][C4][C2])[C4][C4][C4][C4][C2] -DHPC [Q0+1][Qa-1][Na]([Na][C1][C1])[C1][C1] -DHPE [Qd+1][Qa-1][Na]([Na][C1][C1])[C1][C1] -DLPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1])[C1][C1][C1] -DLPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1])[C1][C1][C1] -DOPC [Q0+1][Qa-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] -DOPE [Qd+1][Qa-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] -DOPG [P4][Qa-1][Na1]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] -DOPS [P5][Qa1-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] -DPPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1] -DPPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1] -DSPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1][C1])[C1][C1][C1][C1][C1] -DSPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1][C1])[C1][C1][C1][C1][C1] -DUPC [Q0+1][Qa-1][Na]([Na][C1][C42][C4][C1])[C1][C41][C4][C1] -POPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] -POPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] -POPG [P4][Qa-1][Na2]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] -POPS [P5][Qa2-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] -PPCS [Q0+1][Qa-1][P5]([P1][C3][C1][C1][C1])[C1][C1][C1][C1] - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm deleted file mode 100644 index dc2c186764..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm +++ /dev/null @@ -1,852 +0,0 @@ -# -# Martini interaction parameters using martini.30642.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION V2.0 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE IGNORE -TORSION IGNORE -IMPROP IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -BP4 72.0 BP4 2 0.000 big particle -C1 72.0 C1 2 0.000 apolar -C2 72.0 C2 2 0.000 apolar -C3 72.0 C3 2 0.000 apolar -C4 72.0 C4 2 0.000 apolar -C5 72.0 C5 2 0.000 apolar -N0 72.0 N0 2 0.000 intermediate -Na 72.0 Na 2 0.000 intermediate -Nd 72.0 Nd 2 0.000 intermediate -Nda 72.0 Nda 2 0.000 intermediate -P1 72.0 P1 2 0.000 polar -P2 72.0 P2 2 0.000 polar -P3 72.0 P3 2 0.000 polar -P4 72.0 P4 2 0.000 polar -P5 72.0 P5 2 0.000 polar -Q0 72.0 Q0 2 0.000 charged -Qa 72.0 Qa 2 0.000 charged -Qd 72.0 Qd 2 0.000 charged -Qda 72.0 Qda 2 0.000 charged -SC1 54.0 SC1 2 0.000 ring apolar -SC2 54.0 SC2 2 0.000 ring apolar -SC3 54.0 SC3 2 0.000 ring apolar -SC4 54.0 SC4 2 0.000 ring apolar -SC5 54.0 SC5 2 0.000 ring apolar -SN0 54.0 SN0 2 0.000 ring intermediate -SNa 54.0 SNa 2 0.000 ring intermediate -SNd 54.0 SNd 2 0.000 ring intermediate -SNda 54.0 SNda 2 0.000 ring intermediate -SP1 54.0 SP1 2 0.000 ring polar -SP2 54.0 SP2 2 0.000 ring polar -SP3 54.0 SP3 2 0.000 ring polar -SP4 54.0 SP4 2 0.000 ring polar -SP5 54.0 SP5 2 0.000 ring polar -SQ0 54.0 SQ0 2 0.000 ring charged -SQa 54.0 SQa 2 0.000 ring charged -SQd 54.0 SQd 2 0.000 ring charged -SQda 54.0 SQda 2 0.000 ring charged - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -BP4 BP4 BP4 BP4 BP4 BP4 -C1 C1 C1 C1 C1 C1 -C2 C2 C2 C2 C2 C2 -C3 C3 C3 C3 C3 C3 -C4 C4 C4 C4 C4 C4 -C5 C5 C5 C5 C5 C5 -N0 N0 N0 N0 N0 N0 -Na Na Na Na Na Na -Nd Nd Nd Nd Nd Nd -Nda Nda Nda Nda Nda Nda -P1 P1 P1 P1 P1 P1 -P2 P2 P2 P2 P2 P2 -P3 P3 P3 P3 P3 P3 -P4 P4 P4 P4 P4 P4 -P5 P5 P5 P5 P5 P5 -Q0 Q0 Q0 Q0 Q0 Q0 -Qa Qa Qa Qa Qa Qa -Qd Qd Qd Qd Qd Qd -Qda Qda Qda Qda Qda Qda -SC1 SC1 SC1 SC1 SC1 SC1 -SC2 SC2 SC2 SC2 SC2 SC2 -SC3 SC3 SC3 SC3 SC3 SC3 -SC4 SC4 SC4 SC4 SC4 SC4 -SC5 SC5 SC5 SC5 SC5 SC5 -SN0 SN0 SN0 SN0 SN0 SN0 -SNa SNa SNa SNa SNa SNa -SNd SNd SNd SNd SNd SNd -SNda SNda SNda SNda SNda SNda -SP1 SP1 SP1 SP1 SP1 SP1 -SP2 SP2 SP2 SP2 SP2 SP2 -SP3 SP3 SP3 SP3 SP3 SP3 -SP4 SP4 SP4 SP4 SP4 SP4 -SP5 SP5 SP5 SP5 SP5 SP5 -SQ0 SQ0 SQ0 SQ0 SQ0 SQ0 -SQa SQa SQa SQa SQa SQa -SQd SQd SQd SQd SQd SQd -SQda SQda SQda SQda SQda SQda - -ITEM END - -# Nonbonded parameters - -ITEM NONBOND - -# type1 type2 sigma epsilon - -BP4 BP4 0.47 5 -BP4 C1 0.47 2 -BP4 C2 0.47 2.3 -BP4 C3 0.47 2.7 -BP4 C4 0.47 2.7 -BP4 C5 0.47 3.1 -BP4 N0 0.47 3.5 -BP4 Na 0.47 4 -BP4 Nd 0.47 4 -BP4 Nda 0.47 4 -BP4 P1 0.47 4.5 -BP4 P2 0.47 4.5 -BP4 P3 0.47 5 -BP4 P4 0.57 5.6 -BP4 P5 0.47 5.6 -BP4 Q0 0.47 5.6 -BP4 Qa 0.47 5.6 -BP4 Qd 0.47 5.6 -BP4 Qda 0.47 5.6 -BP4 SC1 0.47 2 -BP4 SC2 0.47 2.3 -BP4 SC3 0.47 2.7 -BP4 SC4 0.47 2.7 -BP4 SC5 0.47 3.1 -BP4 SN0 0.47 3.5 -BP4 SNa 0.47 4 -BP4 SNd 0.47 4 -BP4 SNda 0.47 4 -BP4 SP1 0.47 4.5 -BP4 SP2 0.47 4.5 -BP4 SP3 0.47 5 -BP4 SP4 0.47 5 -BP4 SP5 0.47 5.6 -BP4 SQ0 0.47 5.6 -BP4 SQa 0.47 5.6 -BP4 SQd 0.47 5.6 -BP4 SQda 0.47 5.6 -C1 C1 0.47 3.5 -C1 C2 0.47 3.5 -C1 C3 0.47 3.5 -C1 C4 0.47 3.1 -C1 C5 0.47 3.1 -C1 N0 0.47 2.7 -C1 Na 0.47 2.7 -C1 Nd 0.47 2.7 -C1 Nda 0.47 2.7 -C1 P1 0.47 2.7 -C1 P2 0.47 2.3 -C1 P3 0.47 2.3 -C1 P4 0.47 2 -C1 P5 0.47 2 -C1 Q0 0.62 2 -C1 Qa 0.62 2 -C1 Qd 0.62 2 -C1 Qda 0.62 2 -C1 SC1 0.47 3.5 -C1 SC2 0.47 3.5 -C1 SC3 0.47 3.5 -C1 SC4 0.47 3.1 -C1 SC5 0.47 3.1 -C1 SN0 0.47 2.7 -C1 SNa 0.47 2.7 -C1 SNd 0.47 2.7 -C1 SNda 0.47 2.7 -C1 SP1 0.47 2.7 -C1 SP2 0.47 2.3 -C1 SP3 0.47 2.3 -C1 SP4 0.47 2 -C1 SP5 0.47 2 -C1 SQ0 0.62 2 -C1 SQa 0.62 2 -C1 SQd 0.62 2 -C1 SQda 0.62 2 -C2 C2 0.47 3.5 -C2 C3 0.47 3.5 -C2 C4 0.47 3.1 -C2 C5 0.47 3.1 -C2 N0 0.47 3.1 -C2 Na 0.47 2.7 -C2 Nd 0.47 2.7 -C2 Nda 0.47 2.7 -C2 P1 0.47 3.1 -C2 P2 0.47 2.7 -C2 P3 0.47 2.7 -C2 P4 0.47 2.3 -C2 P5 0.47 2.3 -C2 Q0 0.62 2 -C2 Qa 0.62 2 -C2 Qd 0.62 2 -C2 Qda 0.62 2 -C2 SC1 0.47 3.5 -C2 SC2 0.47 3.5 -C2 SC3 0.47 3.5 -C2 SC4 0.47 3.1 -C2 SC5 0.47 3.1 -C2 SN0 0.47 3.1 -C2 SNa 0.47 2.7 -C2 SNd 0.47 2.7 -C2 SNda 0.47 2.7 -C2 SP1 0.47 3.1 -C2 SP2 0.47 2.7 -C2 SP3 0.47 2.7 -C2 SP4 0.47 2.3 -C2 SP5 0.47 2.3 -C2 SQ0 0.62 2 -C2 SQa 0.62 2 -C2 SQd 0.62 2 -C2 SQda 0.62 2 -C3 C3 0.47 3.5 -C3 C4 0.47 3.5 -C3 C5 0.47 3.5 -C3 N0 0.47 3.5 -C3 Na 0.47 2.7 -C3 Nd 0.47 2.7 -C3 Nda 0.47 2.7 -C3 P1 0.47 3.5 -C3 P2 0.47 3.1 -C3 P3 0.47 3.1 -C3 P4 0.47 2.7 -C3 P5 0.47 2.7 -C3 Q0 0.47 2.3 -C3 Qa 0.47 2.3 -C3 Qd 0.47 2.3 -C3 Qda 0.47 2.3 -C3 SC1 0.47 3.5 -C3 SC2 0.47 3.5 -C3 SC3 0.47 3.5 -C3 SC4 0.47 3.5 -C3 SC5 0.47 3.5 -C3 SN0 0.47 3.5 -C3 SNa 0.47 2.7 -C3 SNd 0.47 2.7 -C3 SNda 0.47 2.7 -C3 SP1 0.47 3.5 -C3 SP2 0.47 3.1 -C3 SP3 0.47 3.1 -C3 SP4 0.47 2.7 -C3 SP5 0.47 2.7 -C3 SQ0 0.47 2.3 -C3 SQa 0.47 2.3 -C3 SQd 0.47 2.3 -C3 SQda 0.47 2.3 -C4 C4 0.47 3.5 -C4 C5 0.47 3.5 -C4 N0 0.47 3.5 -C4 Na 0.47 3.1 -C4 Nd 0.47 3.1 -C4 Nda 0.47 3.1 -C4 P1 0.47 3.5 -C4 P2 0.47 3.5 -C4 P3 0.47 3.1 -C4 P4 0.47 2.7 -C4 P5 0.47 2.7 -C4 Q0 0.47 2.7 -C4 Qa 0.47 2.7 -C4 Qd 0.47 2.7 -C4 Qda 0.47 2.7 -C4 SC1 0.47 3.1 -C4 SC2 0.47 3.1 -C4 SC3 0.47 3.5 -C4 SC4 0.47 3.5 -C4 SC5 0.47 3.5 -C4 SN0 0.47 3.5 -C4 SNa 0.47 3.1 -C4 SNd 0.47 3.1 -C4 SNda 0.47 3.1 -C4 SP1 0.47 3.5 -C4 SP2 0.47 3.5 -C4 SP3 0.47 3.1 -C4 SP4 0.47 2.7 -C4 SP5 0.47 2.7 -C4 SQ0 0.47 2.7 -C4 SQa 0.47 2.7 -C4 SQd 0.47 2.7 -C4 SQda 0.47 2.7 -C5 C5 0.47 3.5 -C5 N0 0.47 3.5 -C5 Na 0.47 3.5 -C5 Nd 0.47 3.5 -C5 Nda 0.47 3.5 -C5 P1 0.47 3.5 -C5 P2 0.47 3.5 -C5 P3 0.47 3.5 -C5 P4 0.47 3.1 -C5 P5 0.47 3.1 -C5 Q0 0.47 3.1 -C5 Qa 0.47 3.1 -C5 Qd 0.47 3.1 -C5 Qda 0.47 3.1 -C5 SC1 0.47 3.1 -C5 SC2 0.47 3.1 -C5 SC3 0.47 3.5 -C5 SC4 0.47 3.5 -C5 SC5 0.47 3.5 -C5 SN0 0.47 3.5 -C5 SNa 0.47 3.5 -C5 SNd 0.47 3.5 -C5 SNda 0.47 3.5 -C5 SP1 0.47 3.5 -C5 SP2 0.47 3.5 -C5 SP3 0.47 3.5 -C5 SP4 0.47 3.1 -C5 SP5 0.47 3.1 -C5 SQ0 0.47 3.1 -C5 SQa 0.47 3.1 -C5 SQd 0.47 3.1 -C5 SQda 0.47 3.1 -N0 N0 0.47 3.5 -N0 Na 0.47 3.5 -N0 Nd 0.47 3.5 -N0 Nda 0.47 3.5 -N0 P1 0.47 4 -N0 P2 0.47 4 -N0 P3 0.47 3.5 -N0 P4 0.47 3.5 -N0 P5 0.47 3.5 -N0 Q0 0.47 3.5 -N0 Qa 0.47 3.5 -N0 Qd 0.47 3.5 -N0 Qda 0.47 3.5 -N0 SC1 0.47 2.7 -N0 SC2 0.47 3.1 -N0 SC3 0.47 3.5 -N0 SC4 0.47 3.5 -N0 SC5 0.47 3.5 -N0 SN0 0.47 3.5 -N0 SNa 0.47 3.5 -N0 SNd 0.47 3.5 -N0 SNda 0.47 3.5 -N0 SP1 0.47 4 -N0 SP2 0.47 4 -N0 SP3 0.47 3.5 -N0 SP4 0.47 3.5 -N0 SP5 0.47 3.5 -N0 SQ0 0.47 3.5 -N0 SQa 0.47 3.5 -N0 SQd 0.47 3.5 -N0 SQda 0.47 3.5 -Na Na 0.47 4 -Na Nd 0.47 4.5 -Na Nda 0.47 4.5 -Na P1 0.47 4.5 -Na P2 0.47 4.5 -Na P3 0.47 4.5 -Na P4 0.47 4 -Na P5 0.47 5 -Na Q0 0.47 4 -Na Qa 0.47 4 -Na Qd 0.47 5 -Na Qda 0.47 5 -Na SC1 0.47 2.7 -Na SC2 0.47 2.7 -Na SC3 0.47 2.7 -Na SC4 0.47 3.1 -Na SC5 0.47 3.5 -Na SN0 0.47 3.5 -Na SNa 0.47 4 -Na SNd 0.47 4.5 -Na SNda 0.47 4.5 -Na SP1 0.47 4.5 -Na SP2 0.47 4.5 -Na SP3 0.47 4.5 -Na SP4 0.47 4 -Na SP5 0.47 5 -Na SQ0 0.47 4 -Na SQa 0.47 4 -Na SQd 0.47 5 -Na SQda 0.47 5 -Nd Nd 0.47 4 -Nd Nda 0.47 4.5 -Nd P1 0.47 4.5 -Nd P2 0.47 4.5 -Nd P3 0.47 4.5 -Nd P4 0.47 4 -Nd P5 0.47 5 -Nd Q0 0.47 4 -Nd Qa 0.47 5 -Nd Qd 0.47 4 -Nd Qda 0.47 5 -Nd SC1 0.47 2.7 -Nd SC2 0.47 2.7 -Nd SC3 0.47 2.7 -Nd SC4 0.47 3.1 -Nd SC5 0.47 3.5 -Nd SN0 0.47 3.5 -Nd SNa 0.47 4.5 -Nd SNd 0.47 4 -Nd SNda 0.47 4.5 -Nd SP1 0.47 4.5 -Nd SP2 0.47 4.5 -Nd SP3 0.47 4.5 -Nd SP4 0.47 4 -Nd SP5 0.47 5 -Nd SQ0 0.47 4 -Nd SQa 0.47 5 -Nd SQd 0.47 4 -Nd SQda 0.47 5 -Nda Nda 0.47 4.5 -Nda P1 0.47 4.5 -Nda P2 0.47 4.5 -Nda P3 0.47 4.5 -Nda P4 0.47 4 -Nda P5 0.47 5 -Nda Q0 0.47 4 -Nda Qa 0.47 5 -Nda Qd 0.47 5 -Nda Qda 0.47 5 -Nda SC1 0.47 2.7 -Nda SC2 0.47 2.7 -Nda SC3 0.47 2.7 -Nda SC4 0.47 3.1 -Nda SC5 0.47 3.5 -Nda SN0 0.47 3.5 -Nda SNa 0.47 4.5 -Nda SNd 0.47 4.5 -Nda SNda 0.47 4.5 -Nda SP1 0.47 4.5 -Nda SP2 0.47 4.5 -Nda SP3 0.47 4.5 -Nda SP4 0.47 4 -Nda SP5 0.47 5 -Nda SQ0 0.47 4 -Nda SQa 0.47 5 -Nda SQd 0.47 5 -Nda SQda 0.47 5 -P1 P1 0.47 4.5 -P1 P2 0.47 4.5 -P1 P3 0.47 4.5 -P1 P4 0.47 4.5 -P1 P5 0.47 5.6 -P1 Q0 0.47 4 -P1 Qa 0.47 5 -P1 Qd 0.47 5 -P1 Qda 0.47 5 -P1 SC1 0.47 2.7 -P1 SC2 0.47 3.1 -P1 SC3 0.47 3.5 -P1 SC4 0.47 3.5 -P1 SC5 0.47 3.5 -P1 SN0 0.47 4 -P1 SNa 0.47 4.5 -P1 SNd 0.47 4.5 -P1 SNda 0.47 4.5 -P1 SP1 0.47 4.5 -P1 SP2 0.47 4.5 -P1 SP3 0.47 4.5 -P1 SP4 0.47 4.5 -P1 SP5 0.47 5.6 -P1 SQ0 0.47 4 -P1 SQa 0.47 5 -P1 SQd 0.47 5 -P1 SQda 0.47 5 -P2 P2 0.47 4.5 -P2 P3 0.47 4.5 -P2 P4 0.47 4.5 -P2 P5 0.47 5.6 -P2 Q0 0.47 4.5 -P2 Qa 0.47 5 -P2 Qd 0.47 5 -P2 Qda 0.47 5 -P2 SC1 0.47 2.3 -P2 SC2 0.47 2.7 -P2 SC3 0.47 3.1 -P2 SC4 0.47 3.5 -P2 SC5 0.47 3.5 -P2 SN0 0.47 4 -P2 SNa 0.47 4.5 -P2 SNd 0.47 4.5 -P2 SNda 0.47 4.5 -P2 SP1 0.47 4.5 -P2 SP2 0.47 4.5 -P2 SP3 0.47 4.5 -P2 SP4 0.47 4.5 -P2 SP5 0.47 5.6 -P2 SQ0 0.47 4.5 -P2 SQa 0.47 5 -P2 SQd 0.47 5 -P2 SQda 0.47 5 -P3 P3 0.47 5 -P3 P4 0.47 5 -P3 P5 0.47 5.6 -P3 Q0 0.47 5 -P3 Qa 0.47 5.6 -P3 Qd 0.47 5.6 -P3 Qda 0.47 5.6 -P3 SC1 0.47 2.3 -P3 SC2 0.47 2.7 -P3 SC3 0.47 3.1 -P3 SC4 0.47 3.1 -P3 SC5 0.47 3.5 -P3 SN0 0.47 3.5 -P3 SNa 0.47 4.5 -P3 SNd 0.47 4.5 -P3 SNda 0.47 4.5 -P3 SP1 0.47 4.5 -P3 SP2 0.47 4.5 -P3 SP3 0.47 5 -P3 SP4 0.47 5 -P3 SP5 0.47 5.6 -P3 SQ0 0.47 5 -P3 SQa 0.47 5.6 -P3 SQd 0.47 5.6 -P3 SQda 0.47 5.6 -P4 P4 0.47 5 -P4 P5 0.47 5.6 -P4 Q0 0.47 5.6 -P4 Qa 0.47 5.6 -P4 Qd 0.47 5.6 -P4 Qda 0.47 5.6 -P4 SC1 0.47 2 -P4 SC2 0.47 2.3 -P4 SC3 0.47 2.7 -P4 SC4 0.47 2.7 -P4 SC5 0.47 3.1 -P4 SN0 0.47 3.5 -P4 SNa 0.47 4 -P4 SNd 0.47 4 -P4 SNda 0.47 4 -P4 SP1 0.47 4.5 -P4 SP2 0.47 4.5 -P4 SP3 0.47 5 -P4 SP4 0.47 5 -P4 SP5 0.47 5.6 -P4 SQ0 0.47 5.6 -P4 SQa 0.47 5.6 -P4 SQd 0.47 5.6 -P4 SQda 0.47 5.6 -P5 P5 0.47 5.6 -P5 Q0 0.47 5 -P5 Qa 0.47 5.6 -P5 Qd 0.47 5.6 -P5 Qda 0.47 5.6 -P5 SC1 0.47 2 -P5 SC2 0.47 2.3 -P5 SC3 0.47 2.7 -P5 SC4 0.47 2.7 -P5 SC5 0.47 3.1 -P5 SN0 0.47 3.5 -P5 SNa 0.47 5 -P5 SNd 0.47 5 -P5 SNda 0.47 5 -P5 SP1 0.47 5.6 -P5 SP2 0.47 5.6 -P5 SP3 0.47 5.6 -P5 SP4 0.47 5.6 -P5 SP5 0.47 5.6 -P5 SQ0 0.47 5 -P5 SQa 0.47 5.6 -P5 SQd 0.47 5.6 -P5 SQda 0.47 5.6 -Q0 Q0 0.47 3.5 -Q0 Qa 0.47 4.5 -Q0 Qd 0.47 4.5 -Q0 Qda 0.47 4.5 -Q0 SC1 0.62 2 -Q0 SC2 0.62 2 -Q0 SC3 0.47 2.3 -Q0 SC4 0.47 2.7 -Q0 SC5 0.47 3.1 -Q0 SN0 0.47 3.5 -Q0 SNa 0.47 4 -Q0 SNd 0.47 4 -Q0 SNda 0.47 4 -Q0 SP1 0.47 4 -Q0 SP2 0.47 4.5 -Q0 SP3 0.47 5 -Q0 SP4 0.47 5.6 -Q0 SP5 0.47 5 -Q0 SQ0 0.47 3.5 -Q0 SQa 0.47 4.5 -Q0 SQd 0.47 4.5 -Q0 SQda 0.47 4.5 -Qa Qa 0.47 5 -Qa Qd 0.47 5.6 -Qa Qda 0.47 5.6 -Qa SC1 0.62 2 -Qa SC2 0.62 2 -Qa SC3 0.47 2.3 -Qa SC4 0.47 2.7 -Qa SC5 0.47 3.1 -Qa SN0 0.47 3.5 -Qa SNa 0.47 4 -Qa SNd 0.47 5 -Qa SNda 0.47 5 -Qa SP1 0.47 5 -Qa SP2 0.47 5 -Qa SP3 0.47 5.6 -Qa SP4 0.47 5.6 -Qa SP5 0.47 5.6 -Qa SQ0 0.47 4.5 -Qa SQa 0.47 5 -Qa SQd 0.47 5.6 -Qa SQda 0.47 5.6 -Qd Qd 0.47 5 -Qd Qda 0.47 5.6 -Qd SC1 0.62 2 -Qd SC2 0.62 2 -Qd SC3 0.47 2.3 -Qd SC4 0.47 2.7 -Qd SC5 0.47 3.1 -Qd SN0 0.47 3.5 -Qd SNa 0.47 5 -Qd SNd 0.47 4 -Qd SNda 0.47 5 -Qd SP1 0.47 5 -Qd SP2 0.47 5 -Qd SP3 0.47 5.6 -Qd SP4 0.47 5.6 -Qd SP5 0.47 5.6 -Qd SQ0 0.47 4.5 -Qd SQa 0.47 5.6 -Qd SQd 0.47 5 -Qd SQda 0.47 5.6 -Qda Qda 0.47 5.6 -Qda SC1 0.62 2 -Qda SC2 0.62 2 -Qda SC3 0.47 2.3 -Qda SC4 0.47 2.7 -Qda SC5 0.47 3.1 -Qda SN0 0.47 3.5 -Qda SNa 0.47 5 -Qda SNd 0.47 5 -Qda SNda 0.47 5 -Qda SP1 0.47 5 -Qda SP2 0.47 5 -Qda SP3 0.47 5.6 -Qda SP4 0.47 5.6 -Qda SP5 0.47 5.6 -Qda SQ0 0.47 4.5 -Qda SQa 0.47 5.6 -Qda SQd 0.47 5.6 -Qda SQda 0.47 5.6 -SC1 SC1 0.43 2.625 -SC1 SC2 0.43 2.625 -SC1 SC3 0.43 2.625 -SC1 SC4 0.43 2.325 -SC1 SC5 0.43 2.325 -SC1 SN0 0.43 2.025 -SC1 SNa 0.43 2.025 -SC1 SNd 0.43 2.025 -SC1 SNda 0.43 2.025 -SC1 SP1 0.43 2.025 -SC1 SP2 0.43 1.725 -SC1 SP3 0.43 1.725 -SC1 SP4 0.43 1.5 -SC1 SP5 0.43 1.5 -SC1 SQ0 0.62 2 -SC1 SQa 0.62 2 -SC1 SQd 0.62 2 -SC1 SQda 0.62 2 -SC2 SC2 0.43 2.625 -SC2 SC3 0.43 2.625 -SC2 SC4 0.43 2.325 -SC2 SC5 0.43 2.325 -SC2 SN0 0.43 2.325 -SC2 SNa 0.43 2.025 -SC2 SNd 0.43 2.025 -SC2 SNda 0.43 2.025 -SC2 SP1 0.43 2.325 -SC2 SP2 0.43 2.025 -SC2 SP3 0.43 2.025 -SC2 SP4 0.43 1.725 -SC2 SP5 0.43 1.725 -SC2 SQ0 0.62 2 -SC2 SQa 0.62 2 -SC2 SQd 0.62 2 -SC2 SQda 0.62 2 -SC3 SC3 0.43 2.625 -SC3 SC4 0.43 2.625 -SC3 SC5 0.43 2.625 -SC3 SN0 0.43 2.625 -SC3 SNa 0.43 2.025 -SC3 SNd 0.43 2.025 -SC3 SNda 0.43 2.025 -SC3 SP1 0.43 2.625 -SC3 SP2 0.43 2.325 -SC3 SP3 0.43 2.325 -SC3 SP4 0.43 2.025 -SC3 SP5 0.43 2.025 -SC3 SQ0 0.43 1.725 -SC3 SQa 0.43 1.725 -SC3 SQd 0.43 1.725 -SC3 SQda 0.43 1.725 -SC4 SC4 0.43 2.625 -SC4 SC5 0.43 2.625 -SC4 SN0 0.43 2.625 -SC4 SNa 0.43 2.325 -SC4 SNd 0.43 2.325 -SC4 SNda 0.43 2.325 -SC4 SP1 0.43 2.625 -SC4 SP2 0.43 2.625 -SC4 SP3 0.43 2.325 -SC4 SP4 0.43 2.025 -SC4 SP5 0.43 2.025 -SC4 SQ0 0.43 2.025 -SC4 SQa 0.43 2.025 -SC4 SQd 0.43 2.025 -SC4 SQda 0.43 2.025 -SC5 SC5 0.43 2.625 -SC5 SN0 0.43 2.625 -SC5 SNa 0.43 2.625 -SC5 SNd 0.43 2.625 -SC5 SNda 0.43 2.625 -SC5 SP1 0.43 2.625 -SC5 SP2 0.43 2.625 -SC5 SP3 0.43 2.625 -SC5 SP4 0.43 2.325 -SC5 SP5 0.43 2.325 -SC5 SQ0 0.43 2.325 -SC5 SQa 0.43 2.325 -SC5 SQd 0.43 2.325 -SC5 SQda 0.43 2.325 -SN0 SN0 0.43 2.625 -SN0 SNa 0.43 2.625 -SN0 SNd 0.43 2.625 -SN0 SNda 0.43 2.625 -SN0 SP1 0.43 3 -SN0 SP2 0.43 3 -SN0 SP3 0.43 2.625 -SN0 SP4 0.43 2.625 -SN0 SP5 0.43 2.625 -SN0 SQ0 0.43 2.625 -SN0 SQa 0.43 2.625 -SN0 SQd 0.43 2.625 -SN0 SQda 0.43 2.625 -SNa SNa 0.43 3 -SNa SNd 0.43 3.375 -SNa SNda 0.43 3.375 -SNa SP1 0.43 3.375 -SNa SP2 0.43 3.375 -SNa SP3 0.43 3.375 -SNa SP4 0.43 3 -SNa SP5 0.43 3.75 -SNa SQ0 0.43 3 -SNa SQa 0.43 3 -SNa SQd 0.43 3.75 -SNa SQda 0.43 3.75 -SNd SNd 0.43 3 -SNd SNda 0.43 3.375 -SNd SP1 0.43 3.375 -SNd SP2 0.43 3.375 -SNd SP3 0.43 3.375 -SNd SP4 0.43 3 -SNd SP5 0.43 3.75 -SNd SQ0 0.43 3 -SNd SQa 0.43 3.75 -SNd SQd 0.43 3 -SNd SQda 0.43 3.75 -SNda SNda 0.43 3.375 -SNda SP1 0.43 3.375 -SNda SP2 0.43 3.375 -SNda SP3 0.43 3.375 -SNda SP4 0.43 3 -SNda SP5 0.43 3.75 -SNda SQ0 0.43 3 -SNda SQa 0.43 3.75 -SNda SQd 0.43 3.75 -SNda SQda 0.43 3.75 -SP1 SP1 0.43 3.375 -SP1 SP2 0.43 3.375 -SP1 SP3 0.43 3.375 -SP1 SP4 0.43 3.375 -SP1 SP5 0.43 4.2 -SP1 SQ0 0.43 3 -SP1 SQa 0.43 3.75 -SP1 SQd 0.43 3.75 -SP1 SQda 0.43 3.75 -SP2 SP2 0.43 3.375 -SP2 SP3 0.43 3.375 -SP2 SP4 0.43 3.375 -SP2 SP5 0.43 4.2 -SP2 SQ0 0.43 3.375 -SP2 SQa 0.43 3.75 -SP2 SQd 0.43 3.75 -SP2 SQda 0.43 3.75 -SP3 SP3 0.43 3.75 -SP3 SP4 0.43 3.75 -SP3 SP5 0.43 4.2 -SP3 SQ0 0.43 3.75 -SP3 SQa 0.43 4.2 -SP3 SQd 0.43 4.2 -SP3 SQda 0.43 4.2 -SP4 SP4 0.43 3.75 -SP4 SP5 0.43 4.2 -SP4 SQ0 0.43 4.2 -SP4 SQa 0.43 4.2 -SP4 SQd 0.43 4.2 -SP4 SQda 0.43 4.2 -SP5 SP5 0.43 4.2 -SP5 SQ0 0.43 3.75 -SP5 SQa 0.43 4.2 -SP5 SQd 0.43 4.2 -SP5 SQda 0.43 4.2 -SQ0 SQ0 0.43 2.625 -SQ0 SQa 0.43 3.375 -SQ0 SQd 0.43 3.375 -SQ0 SQda 0.43 3.375 -SQa SQa 0.43 3.75 -SQa SQd 0.43 4.2 -SQa SQda 0.43 4.2 -SQd SQd 0.43 3.75 -SQd SQda 0.43 4.2 -SQda SQda 0.43 4.2 - -ITEM END - -# Bond wildcard parameters - -ITEM BOND_AUTO - -# type1 type2 k l0 - -* * 1250 0.47 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -W [P4] -WF [BP4] - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm deleted file mode 100644 index eb039bde53..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm +++ /dev/null @@ -1,376 +0,0 @@ -# -# Martini interaction parameters using martini.30646.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION 2011 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -SN01 54 SN0 2 0 ring intermediate -SN010 54 SN0 2 0 ring intermediate -SN011 54 SN0 2 0 ring intermediate -SN012 54 SN0 2 0 ring intermediate -SN013 54 SN0 2 0 ring intermediate -SN014 54 SN0 2 0 ring intermediate -SN015 54 SN0 2 0 ring intermediate -SN016 54 SN0 2 0 ring intermediate -SN017 54 SN0 2 0 ring intermediate -SN018 54 SN0 2 0 ring intermediate -SN019 54 SN0 2 0 ring intermediate -SN02 54 SN0 2 0 ring intermediate -SN020 54 SN0 2 0 ring intermediate -SN021 54 SN0 2 0 ring intermediate -SN022 54 SN0 2 0 ring intermediate -SN023 54 SN0 2 0 ring intermediate -SN024 54 SN0 2 0 ring intermediate -SN025 54 SN0 2 0 ring intermediate -SN026 54 SN0 2 0 ring intermediate -SN027 54 SN0 2 0 ring intermediate -SN028 54 SN0 2 0 ring intermediate -SN029 54 SN0 2 0 ring intermediate -SN03 54 SN0 2 0 ring intermediate -SN030 54 SN0 2 0 ring intermediate -SN031 54 SN0 2 0 ring intermediate -SN032 54 SN0 2 0 ring intermediate -SN033 54 SN0 2 0 ring intermediate -SN034 54 SN0 2 0 ring intermediate -SN035 54 SN0 2 0 ring intermediate -SN036 54 SN0 2 0 ring intermediate -SN037 54 SN0 2 0 ring intermediate -SN038 54 SN0 2 0 ring intermediate -SN039 54 SN0 2 0 ring intermediate -SN04 54 SN0 2 0 ring intermediate -SN040 54 SN0 2 0 ring intermediate -SN041 54 SN0 2 0 ring intermediate -SN042 54 SN0 2 0 ring intermediate -SN043 54 SN0 2 0 ring intermediate -SN044 54 SN0 2 0 ring intermediate -SN045 54 SN0 2 0 ring intermediate -SN046 54 SN0 2 0 ring intermediate -SN047 54 SN0 2 0 ring intermediate -SN048 54 SN0 2 0 ring intermediate -SN049 54 SN0 2 0 ring intermediate -SN05 54 SN0 2 0 ring intermediate -SN050 54 SN0 2 0 ring intermediate -SN051 54 SN0 2 0 ring intermediate -SN052 54 SN0 2 0 ring intermediate -SN053 54 SN0 2 0 ring intermediate -SN054 54 SN0 2 0 ring intermediate -SN055 54 SN0 2 0 ring intermediate -SN056 54 SN0 2 0 ring intermediate -SN057 54 SN0 2 0 ring intermediate -SN058 54 SN0 2 0 ring intermediate -SN059 54 SN0 2 0 ring intermediate -SN06 54 SN0 2 0 ring intermediate -SN060 54 SN0 2 0 ring intermediate -SN061 54 SN0 2 0 ring intermediate -SN062 54 SN0 2 0 ring intermediate -SN063 54 SN0 2 0 ring intermediate -SN064 54 SN0 2 0 ring intermediate -SN065 54 SN0 2 0 ring intermediate -SN066 54 SN0 2 0 ring intermediate -SN067 54 SN0 2 0 ring intermediate -SN068 54 SN0 2 0 ring intermediate -SN069 54 SN0 2 0 ring intermediate -SN07 54 SN0 2 0 ring intermediate -SN070 54 SN0 2 0 ring intermediate -SN071 54 SN0 2 0 ring intermediate -SN072 54 SN0 2 0 ring intermediate -SN073 54 SN0 2 0 ring intermediate -SN074 54 SN0 2 0 ring intermediate -SN08 54 SN0 2 0 ring intermediate -SN09 54 SN0 2 0 ring intermediate - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -SN01 SN0 SN0 SN0 SN01 SN01 -SN010 SN0 SN0 SN0 SN010 SN010 -SN011 SN0 SN0 SN0 SN011 SN011 -SN012 SN0 SN0 SN0 SN012 SN012 -SN013 SN0 SN0 SN0 SN013 SN013 -SN014 SN0 SN0 SN0 SN014 SN014 -SN015 SN0 SN0 SN0 SN015 SN015 -SN016 SN0 SN0 SN0 SN016 SN016 -SN017 SN0 SN0 SN0 SN017 SN017 -SN018 SN0 SN0 SN0 SN018 SN018 -SN019 SN0 SN0 SN0 SN019 SN019 -SN02 SN0 SN0 SN0 SN02 SN02 -SN020 SN0 SN0 SN0 SN020 SN020 -SN021 SN0 SN0 SN0 SN021 SN021 -SN022 SN0 SN0 SN0 SN022 SN022 -SN023 SN0 SN0 SN0 SN023 SN023 -SN024 SN0 SN0 SN0 SN024 SN024 -SN025 SN0 SN0 SN0 SN025 SN025 -SN026 SN0 SN0 SN0 SN026 SN026 -SN027 SN0 SN0 SN0 SN027 SN027 -SN028 SN0 SN0 SN0 SN028 SN028 -SN029 SN0 SN0 SN0 SN029 SN029 -SN03 SN0 SN0 SN0 SN03 SN03 -SN030 SN0 SN0 SN0 SN030 SN030 -SN031 SN0 SN0 SN0 SN031 SN031 -SN032 SN0 SN0 SN032 SN032 SN032 -SN033 SN0 SN0 SN033 SN033 SN033 -SN034 SN0 SN0 SN034 SN034 SN034 -SN035 SN0 SN0 SN035 SN035 SN035 -SN036 SN0 SN0 SN036 SN036 SN036 -SN037 SN0 SN0 SN037 SN037 SN037 -SN038 SN0 SN0 SN038 SN038 SN038 -SN039 SN0 SN0 SN039 SN039 SN039 -SN04 SN0 SN0 SN0 SN04 SN04 -SN040 SN0 SN0 SN040 SN040 SN040 -SN041 SN0 SN0 SN041 SN041 SN041 -SN042 SN0 SN0 SN042 SN042 SN042 -SN043 SN0 SN0 SN043 SN043 SN043 -SN044 SN0 SN0 SN044 SN044 SN044 -SN045 SN0 SN0 SN045 SN045 SN045 -SN046 SN0 SN0 SN046 SN046 SN046 -SN047 SN0 SN0 SN047 SN047 SN047 -SN048 SN0 SN0 SN048 SN048 SN048 -SN049 SN0 SN0 SN049 SN049 SN049 -SN05 SN0 SN0 SN0 SN05 SN05 -SN050 SN0 SN0 SN050 SN050 SN050 -SN051 SN0 SN0 SN051 SN051 SN051 -SN052 SN0 SN0 SN052 SN052 SN052 -SN053 SN0 SN0 SN053 SN053 SN053 -SN054 SN0 SN0 SN054 SN054 SN054 -SN055 SN0 SN0 SN055 SN055 SN055 -SN056 SN0 SN0 SN056 SN056 SN056 -SN057 SN0 SN0 SN057 SN057 SN057 -SN058 SN0 SN0 SN058 SN058 SN058 -SN059 SN0 SN0 SN059 SN059 SN059 -SN06 SN0 SN0 SN0 SN06 SN06 -SN060 SN0 SN0 SN060 SN060 SN060 -SN061 SN0 SN0 SN061 SN061 SN061 -SN062 SN0 SN0 SN062 SN062 SN062 -SN063 SN0 SN0 SN063 SN063 SN063 -SN064 SN0 SN0 SN064 SN064 SN064 -SN065 SN0 SN0 SN065 SN065 SN065 -SN066 SN0 SN0 SN066 SN066 SN066 -SN067 SN0 SN0 SN067 SN067 SN067 -SN068 SN0 SN0 SN068 SN068 SN068 -SN069 SN0 SN0 SN069 SN069 SN069 -SN07 SN0 SN0 SN0 SN07 SN07 -SN070 SN0 SN0 SN070 SN070 SN070 -SN071 SN0 SN0 SN071 SN071 SN071 -SN072 SN0 SN0 SN072 SN072 SN072 -SN073 SN0 SN0 SN073 SN073 SN073 -SN074 SN0 SN0 SN074 SN074 SN074 -SN08 SN0 SN0 SN0 SN08 SN08 -SN09 SN0 SN0 SN0 SN09 SN09 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 - -C1 C1 1250 0.47 -C1 Na 1250 0.47 -N0 N0 1250 0.38 -N0 Nda 1250 0.5 -Na Na 1250 0.37 -Na Qa 1250 0.47 -Nda Qd 1250 0.5 -P5 Qa 1250 0.47 -P5 SN0 17000 0.33 -SCY STY 8000 0.27 -SN0 SN0 17000 0.33 -STY STY 20000 0.27 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -C1 C1 C1 25 180 -C1 C1 Na 25 180 -C1 Na Qa 25 180 -N0 N0 Nda 150 120 -N0 Nda N0 150 180 -N0 Nda Qd 150 180 -Na Na Qa 25 120 -Nda N0 Nda 150 120 -P5 SN032 SN033 85 130 -SCY STY SCY 550 52 -SCY STY STY 100 136 -SN0 SN0 SN0 50 130 -SN0 SN0 SN074 85 130 -SN0 SN074 SN073 85 130 -SN032 SN033 SN034 85 130 -SN033 SN034 SN035 85 130 -SN034 SN035 SN036 85 130 -SN035 SN036 SN037 85 130 -SN036 SN037 SN038 85 130 -SN037 SN038 SN039 85 130 -SN038 SN039 SN040 85 130 -SN039 SN040 SN041 85 130 -SN040 SN041 SN042 85 130 -SN041 SN042 SN043 85 130 -SN042 SN043 SN044 85 130 -SN043 SN044 SN045 85 130 -SN044 SN045 SN046 85 130 -SN045 SN046 SN047 85 130 -SN046 SN047 SN048 85 130 -SN047 SN048 SN049 85 130 -SN048 SN049 SN050 85 130 -SN049 SN050 SN051 85 130 -SN050 SN051 SN052 85 130 -SN051 SN052 SN053 85 130 -SN052 SN053 SN054 85 130 -SN053 SN054 SN055 85 130 -SN054 SN055 SN056 85 130 -SN055 SN056 SN057 85 130 -SN056 SN057 SN058 85 130 -SN057 SN058 SN059 85 130 -SN058 SN059 SN060 85 130 -SN059 SN060 SN061 85 130 -SN060 SN061 SN062 85 130 -SN061 SN062 SN063 85 130 -SN062 SN063 SN064 85 130 -SN063 SN064 SN065 85 130 -SN064 SN065 SN066 85 130 -SN065 SN066 SN067 85 130 -SN066 SN067 SN068 85 130 -SN067 SN068 SN069 85 130 -SN068 SN069 SN070 85 130 -SN069 SN070 SN071 85 130 -SN070 SN071 SN072 85 130 -SN071 SN072 SN073 85 130 -SN072 SN073 SN074 85 130 -STY SCY STY 25 120 - -ITEM END - -# Torsion parameters - -ITEM TORSION - -# type1 type2 type3 type4 k n delta ... - -SN0 SN0 SN0 SN0 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN0 SN0 SN031 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN0 SN01 SN02 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN0 SN031 SN030 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN0 SN074 SN073 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN01 SN02 SN03 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN031 SN030 SN029 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN0 SN074 SN073 SN072 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN01 SN02 SN03 SN04 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN010 SN011 SN012 SN013 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN010 SN09 SN08 SN07 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN011 SN010 SN09 SN08 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN011 SN012 SN013 SN014 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN012 SN011 SN010 SN09 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN012 SN013 SN014 SN015 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN013 SN014 SN015 SN016 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN014 SN015 SN016 SN017 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN015 SN016 SN017 SN018 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN016 SN017 SN018 SN019 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN017 SN018 SN019 SN020 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN018 SN019 SN020 SN021 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN019 SN020 SN021 SN022 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN02 SN03 SN04 SN05 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN020 SN021 SN022 SN023 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN021 SN022 SN023 SN024 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN022 SN023 SN024 SN025 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN023 SN024 SN025 SN026 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN024 SN025 SN026 SN027 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN025 SN026 SN027 SN028 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN026 SN027 SN028 SN029 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN027 SN028 SN029 SN030 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN028 SN029 SN030 SN031 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN03 SN04 SN05 SN06 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN032 SN033 SN034 SN035 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN033 SN034 SN035 SN036 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN034 SN035 SN036 SN037 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN035 SN036 SN037 SN038 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN036 SN037 SN038 SN039 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN037 SN038 SN039 SN040 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN038 SN039 SN040 SN041 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN039 SN040 SN041 SN042 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN04 SN05 SN06 SN07 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN040 SN041 SN042 SN043 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN041 SN042 SN043 SN044 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN042 SN043 SN044 SN045 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN043 SN044 SN045 SN046 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN044 SN045 SN046 SN047 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN045 SN046 SN047 SN048 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN046 SN047 SN048 SN049 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN047 SN048 SN049 SN050 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN048 SN049 SN050 SN051 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN049 SN050 SN051 SN052 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN05 SN06 SN07 SN08 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN050 SN051 SN052 SN053 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN051 SN052 SN053 SN054 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN052 SN053 SN054 SN055 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN053 SN054 SN055 SN056 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN054 SN055 SN056 SN057 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN055 SN056 SN057 SN058 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN056 SN057 SN058 SN059 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN057 SN058 SN059 SN060 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN058 SN059 SN060 SN061 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN059 SN060 SN061 SN062 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN06 SN07 SN08 SN09 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN060 SN061 SN062 SN063 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN061 SN062 SN063 SN064 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN062 SN063 SN064 SN065 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN063 SN064 SN065 SN066 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN064 SN065 SN066 SN067 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN065 SN066 SN067 SN068 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN066 SN067 SN068 SN069 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN067 SN068 SN069 SN070 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN068 SN069 SN070 SN071 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN069 SN070 SN071 SN072 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN070 SN071 SN072 SN073 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 -SN071 SN072 SN073 SN074 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -DEN [N0]([N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1] -PEL [P5]([Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1])[SN032][SN033][SN034][SN035][SN036][SN037][SN038][SN039][SN040][SN041][SN042][SN043][SN044][SN045][SN046][SN047][SN048][SN049][SN050][SN051][SN052][SN053][SN054][SN055][SN056][SN057][SN058][SN059][SN060][SN061][SN062][SN063][SN064][SN065][SN066][SN067][SN068][SN069][SN070][SN071][SN072][SN073][SN074][SN0][SN0] -PEO [SN0][SN0][SN01][SN02][SN03][SN04][SN05][SN06][SN07][SN08][SN09][SN010][SN011][SN012][SN013][SN014][SN015][SN016][SN017][SN018][SN019][SN020][SN021][SN022][SN023][SN024][SN025][SN026][SN027][SN028][SN029][SN030][SN031][SN0][SN0][SN0][SN0] -PS100 [SCY]([STY]2[STY][STY]2)[STY]1([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY]1 - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm deleted file mode 100644 index a58b9ccd61..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm +++ /dev/null @@ -1,394 +0,0 @@ -# -# Martini interaction parameters using martini.30651.tmp -# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME MARTINI -FFTYPE COARSE -VERSION 2011 -CREATED Feb 2014 -LENGTH NANOMETER -ENERGY KJ/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 0.9 -CUTOFF 1.2 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Masses - -ITEM MASS - -# type mass element ncons charge comment - -P11 60.0528 P1 2 0 polar -P12 60.0528 P1 2 0 polar -P13 60.0528 P1 2 0 polar -P14 59.0448 P1 2 0 polar -P15 44.0534 P1 2 0 polar -P16 43.0454 P1 2 0 polar -P21 60.0528 P2 2 0 polar -P210 75.0442 P2 2 0 polar -P211 60.0528 P2 2 0 polar -P212 59.0448 P2 2 0 polar -P213 43.0454 P2 2 0 polar -P214 75.0442 P2 2 0 polar -P215 44.0534 P2 2 0 polar -P216 75.0442 P2 2 0 polar -P217 58.0368 P2 2 0 polar -P218 58.0368 P2 2 0 polar -P219 58.0368 P2 2 0 polar -P22 59.0448 P2 2 0 polar -P220 58.0368 P2 2 0 polar -P221 58.0368 P2 2 0 polar -P222 59.0448 P2 2 0 polar -P223 60.0528 P2 2 0 polar -P224 43.0454 P2 2 0 polar -P225 60.0528 P2 2 0 polar -P226 43.0454 P2 2 0 polar -P227 60.0528 P2 2 0 polar -P228 43.0454 P2 2 0 polar -P23 43.0454 P2 2 0 polar -P24 75.0442 P2 2 0 polar -P25 58.0368 P2 2 0 polar -P26 59.1168 P2 2 0 polar -P27 75.0442 P2 2 0 polar -P28 75.0442 P2 2 0 polar -P29 59.1168 P2 2 0 polar -P31 60.0528 P3 2 0 polar -P41 60.0528 P4 2 0 polar -P42 60.0528 P4 2 0 polar -P43 43.0454 P4 2 0 polar - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -P11 P1 P11 P11 P11 P11 -P12 P1 P12 P12 P12 P12 -P13 P1 P13 P13 P13 P13 -P14 P1 P14 P14 P14 P14 -P15 P1 P15 P15 P15 P15 -P16 P1 P16 P16 P16 P16 -P21 P2 P21 P21 P21 P21 -P210 P2 P210 P210 P210 P210 -P211 P2 P211 P211 P211 P211 -P212 P2 P212 P212 P212 P212 -P213 P2 P213 P213 P213 P213 -P214 P2 P214 P214 P214 P214 -P215 P2 P215 P215 P215 P215 -P216 P2 P216 P216 P216 P216 -P217 P2 P217 P217 P217 P217 -P218 P2 P218 P218 P218 P218 -P219 P2 P219 P219 P219 P219 -P22 P2 P22 P22 P22 P22 -P220 P2 P220 P220 P220 P220 -P221 P2 P221 P221 P221 P221 -P222 P2 P222 P222 P222 P222 -P223 P2 P223 P223 P223 P223 -P224 P2 P224 P224 P224 P224 -P225 P2 P225 P225 P225 P225 -P226 P2 P226 P226 P226 P226 -P227 P2 P227 P227 P227 P227 -P228 P2 P228 P228 P228 P228 -P23 P2 P23 P23 P23 P23 -P24 P2 P24 P24 P24 P24 -P25 P2 P25 P25 P25 P25 -P26 P2 P26 P26 P26 P26 -P27 P2 P27 P27 P27 P27 -P28 P2 P28 P28 P28 P28 -P29 P2 P29 P29 P29 P29 -P31 P3 P31 P31 P31 P31 -P41 P4 P41 P41 P41 P41 -P42 P4 P42 P42 P42 P42 -P43 P4 P43 P43 P43 P43 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 - -P12 P31 10000 0.309 -P12 P41 35000 0.375 -P12 P42 35000 0.331 -P13 P13 30000 0.293 -P13 P21 30000 0.429 -P13 P212 30000 0.329 -P13 P213 30000 0.372 -P13 P22 30000 0.222 -P13 P222 30000 0.376 -P13 P223 30000 0.22 -P13 P224 30000 0.376 -P13 P225 30000 0.22 -P13 P226 30000 0.376 -P13 P227 30000 0.22 -P13 P228 30000 0.376 -P13 P23 30000 0.239 -P13 P42 35000 0.303 -P13 P43 30000 0.372 -P14 P21 30000 0.222 -P15 P210 30000 0.222 -P15 P214 30000 0.222 -P15 P215 30000 0.231 -P15 P216 30000 0.246 -P15 P217 30000 0.281 -P15 P218 30000 0.246 -P15 P219 30000 0.281 -P15 P220 30000 0.246 -P15 P221 30000 0.281 -P15 P222 30000 0.246 -P15 P24 30000 0.242 -P15 P25 30000 0.234 -P15 P26 30000 0.394 -P15 P27 30000 0.222 -P15 P28 30000 0.222 -P15 P29 30000 0.399 -P16 P211 30000 0.424 -P21 P42 30000 0.247 -P210 P211 30000 0.413 -P210 P42 30000 0.247 -P211 P42 30000 0.294 -P212 P213 30000 0.356 -P212 P42 30000 0.376 -P213 P42 30000 0.276 -P214 P215 30000 0.512 -P214 P42 30000 0.246 -P215 P42 30000 0.22 -P216 P217 30000 0.561 -P216 P42 30000 0.222 -P217 P218 30000 0.561 -P217 P42 30000 0.239 -P218 P219 30000 0.561 -P218 P42 30000 0.222 -P219 P220 30000 0.561 -P219 P42 30000 0.239 -P22 P23 30000 0.561 -P22 P42 30000 0.246 -P220 P221 30000 0.561 -P220 P42 30000 0.222 -P221 P222 30000 0.561 -P221 P42 30000 0.239 -P222 P223 30000 0.356 -P222 P41 30000 0.329 -P222 P42 30000 0.222 -P223 P224 30000 0.356 -P223 P41 30000 0.276 -P224 P225 30000 0.356 -P224 P41 30000 0.329 -P225 P226 30000 0.356 -P225 P41 30000 0.276 -P226 P227 30000 0.356 -P226 P41 30000 0.329 -P227 P228 30000 0.356 -P227 P41 30000 0.276 -P228 P41 30000 0.329 -P23 P42 30000 0.281 -P24 P25 30000 0.518 -P24 P42 30000 0.284 -P25 P42 30000 0.278 -P26 P27 30000 0.47 -P26 P42 30000 0.358 -P27 P42 30000 0.247 -P28 P29 30000 0.432 -P28 P42 30000 0.247 -P29 P42 30000 0.384 -P31 P42 50000 0.42 -P41 P42 50000 0.322 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -P13 P13 P21 50 20 -P13 P21 P14 10 130 -P13 P21 P42 150 110 -P13 P212 P213 80 54 -P13 P213 P212 800 67 -P13 P22 P23 50 150 -P13 P222 P223 200 124 -P13 P223 P222 800 67 -P13 P223 P224 200 124 -P13 P224 P223 800 67 -P13 P224 P225 200 124 -P13 P225 P224 800 67 -P13 P225 P226 200 124 -P13 P226 P225 800 67 -P13 P226 P227 200 124 -P13 P227 P226 800 67 -P13 P227 P228 200 124 -P13 P228 P227 800 67 -P13 P23 P22 100 70 -P15 P210 P211 5 87 -P15 P214 P215 100 150 -P15 P215 P214 80 120 -P15 P216 P217 50 140 -P15 P217 P216 25 50 -P15 P217 P218 50 140 -P15 P218 P217 25 50 -P15 P218 P219 50 140 -P15 P219 P218 25 50 -P15 P219 P220 50 140 -P15 P220 P219 25 50 -P15 P220 P221 50 140 -P15 P221 P220 25 50 -P15 P221 P222 50 140 -P15 P222 P221 25 50 -P15 P24 P25 50 126 -P15 P25 P24 100 60 -P15 P26 P27 200 120 -P15 P27 P26 50 127 -P15 P28 P29 20 90 -P15 P29 P28 300 125 -P16 P211 P210 250 96 -P21 P13 P43 150 85 -P210 P211 P42 250 50 -P211 P210 P42 125 130 -P212 P213 P42 500 44 -P213 P212 P42 200 124 -P214 P215 P42 180 65 -P215 P214 P42 250 95 -P216 P217 P218 100 154 -P216 P217 P42 100 70 -P217 P216 P42 50 150 -P217 P218 P219 100 154 -P217 P218 P42 100 70 -P218 P217 P42 50 150 -P218 P219 P220 100 154 -P218 P219 P42 100 70 -P219 P218 P42 50 150 -P219 P220 P221 100 154 -P219 P220 P42 100 70 -P22 P23 P42 25 50 -P220 P219 P42 50 150 -P220 P221 P222 100 154 -P220 P221 P42 100 70 -P221 P220 P42 50 150 -P221 P222 P42 100 70 -P222 P221 P42 50 150 -P222 P223 P224 500 136 -P222 P223 P41 500 44 -P223 P222 P41 80 54 -P223 P224 P225 500 136 -P223 P224 P41 500 44 -P224 P223 P41 80 54 -P224 P225 P226 500 136 -P224 P225 P41 500 44 -P225 P224 P41 80 54 -P225 P226 P227 500 136 -P225 P226 P41 500 44 -P226 P225 P41 80 54 -P226 P227 P228 500 136 -P226 P227 P41 500 44 -P227 P226 P41 80 54 -P227 P228 P41 500 44 -P228 P227 P41 80 54 -P23 P22 P42 50 140 -P24 P25 P42 25 65 -P25 P24 P42 50 120 -P26 P27 P42 200 81 -P27 P26 P42 400 75 -P28 P29 P42 350 90 -P29 P28 P42 200 125 - -ITEM END - -# Torsion parameters - -ITEM TORSION - -# type1 type2 type3 type4 k n delta ... - -P13 P13 P21 P14 25 1 130 -P13 P13 P21 P42 20 1 290 -P13 P212 P213 P13 5 1 55 -P13 P212 P213 P42 15 1 20 -P13 P22 P23 P13 8 1 110 -P13 P22 P23 P42 5 1 340 -P13 P223 P224 P41 5 1 42 -P13 P224 P223 P41 5 1 55 -P13 P225 P226 P41 5 1 42 -P13 P226 P225 P41 5 1 55 -P13 P227 P228 P41 5 1 42 -P13 P228 P227 P41 5 1 55 -P13 P23 P22 P42 5 1 280 -P14 P21 P13 P43 2 1 80 -P15 P210 P211 P16 15 1 338 -P15 P210 P211 P42 15 1 345 -P15 P214 P215 P15 8 1 280 -P15 P214 P215 P42 5 1 123 -P15 P215 P214 P42 20 1 320 -P15 P216 P217 P42 5 1 280 -P15 P217 P216 P42 5 1 340 -P15 P217 P218 P42 5 1 280 -P15 P218 P217 P42 5 1 340 -P15 P218 P219 P42 5 1 280 -P15 P219 P218 P42 5 1 340 -P15 P219 P220 P42 5 1 280 -P15 P220 P219 P42 5 1 340 -P15 P220 P221 P42 5 1 280 -P15 P221 P220 P42 5 1 340 -P15 P222 P221 P42 5 1 340 -P15 P24 P25 P15 8 1 30 -P15 P24 P25 P42 5 1 210 -P15 P25 P24 P42 5 1 210 -P15 P26 P27 P15 10 1 110 -P15 P27 P26 P42 8 1 165 -P15 P28 P29 P15 10 1 55 -P15 P28 P29 P42 8 1 40 -P41 P223 P224 P41 15 1 20 -P41 P225 P226 P41 15 1 20 -P41 P227 P228 P41 15 1 20 -P42 P210 P211 P42 1 1 160 -P42 P212 P213 P42 5 1 42 -P42 P216 P217 P42 8 1 110 -P42 P217 P218 P42 8 1 110 -P42 P218 P219 P42 8 1 110 -P42 P219 P220 P42 8 1 110 -P42 P220 P221 P42 8 1 110 -P42 P221 P222 P42 8 1 110 -P42 P26 P27 P42 30 1 5 -P42 P28 P29 P42 5 1 225 - -ITEM END - -# Templates - -ITEM TEMPLATES - -# name smiles - -CELL [P15][P24]([P42])[P25]([P15])[P42] -FRUC [P13]1[P31][P42]1 -GLUC [P12]1[P41][P42]1 -KOJI [P15][P27]([P42])[P26]([P42])[P15] -LAMI [P13][P212]([P42])[P213]([P42])[P13] -Laminaraheptabiose [P222]([P41])([P13])[P223]([P41])([P13])[P224]([P41])([P13])[P225]([P41])([P13])[P226]([P41])([P13])[P227]([P41])([P13])[P228]([P41])[P13] -MALT [P13][P22]([P42])[P23]([P13])[P42] -Maltoheptaose [P216]([P42])([P15])[P217]([P42])([P15])[P218]([P42])([P15])[P219]([P42])([P15])[P220]([P42])([P15])[P221]([P42])([P15])[P222]([P42])[P15] -NIGE [P15][P210]([P42])[P211]([P42])[P16] -SOPH [P15][P28]([P42])[P29]([P42])[P15] -SUCR [P14][P21]([P42])[P13]([P13])[P43] -TREH [P15][P214]([P42])[P215]([P15])[P42] - -ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt b/tools/moltemplate/moltemplate/force_fields/oplsaa.lt deleted file mode 100644 index 7bb69a7445..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt +++ /dev/null @@ -1,9036 +0,0 @@ -# This file contains OPLSAA parameters and rules for creating angle, dihedral, -# and improper interactions according to OPLSAA conventions, taken from -# "OPLS All-Atom Parameters for Organic Molecules, Ions, -# Peptides & Nucleic Acids, July 2008" and distributed with BOSS Version 4.8. -# This file was generated automatically using this script: -# -# tinkerparm2lt.py -name OPLSAA -file oplsaa.prm -dihedral-style opls -zeropad 3 -# -# The "oplsaa.prm" file was downloaded on 2018-6-15 from the TINKER website -# https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# (Corrections to imrpopers were added by David Huang (adelaide.edu.au)) -# (Additional conversion details are explained at the end of this file.) -# Urey-Bradley parameters are not included, and a quadratic energy function -# is used (rather than a cosine) for the improper interactions (in order -# to take advantage of available GPU acceleration in LAMMPS at this time). -# -# USAGE: You can create molecules using this force-field this way: -# -# MyMolecule inherits OPLSAA { -# # atom-id mol-id atom-type charge X Y Z -# write('Data Atoms') { -# $atom:C1 $mol @atom:88 0.00 -0.6695 0.000000 0.000000 -# $atom:H11 $mol @atom:89 0.00 -1.234217 -0.854458 0.000000 -# : : : : : : -# } -# } -# -# You can omit the atom charge in your molecule definition. -# (Partial charges will be assigned later according to the force field rules.) -# Responsibility for choosing the atom types (eg "@atom:88", "@atom:89") falls -# on the user. You must select the type of each atom in the molecule carefully -# by looking at the description in the "In Charges" section of this file -# (see below), and looking for a reasonable match. If your simulation is -# non-neutral, or moltemplate complains that you have missing bond, angle, or -# dihedral types, this means at least one of your atom types is incorrect. - - - - -OPLSAA { - - # Below we will use lammps "set" command to assign atom charges - # by atom type. http://lammps.sandia.gov/doc/set.html - - write_once("In Charges") { - set type @atom:1 charge -0.22 # "Fluoride -CH2-F (UA)" - set type @atom:2 charge 0.22 # "Fluoride -CH2-F (UA)" - set type @atom:3 charge 0.55 # "Acetic Acid -COOH (UA)" - set type @atom:4 charge -0.5 # "Acetic Acid >C=O (UA)" - set type @atom:5 charge -0.58 # "Acetic Acid -OH (UA)" - set type @atom:6 charge 0.08 # "Acetic Acid CH3- (UA)" - set type @atom:7 charge 0.45 # "Acetic Acid -OH (UA)" - set type @atom:8 charge 0.0 # "Methane CH4 (UA)" - set type @atom:9 charge 0.0 # "Ethane CH3- (UA)" - set type @atom:10 charge 0.0 # "N-Alkane CH3- (UA)" - set type @atom:11 charge 0.0 # "Isobutane CH3- (UA)" - set type @atom:12 charge 0.0 # "Neopentane CH3- (UA)" - set type @atom:13 charge 0.0 # "Alkanes -CH2- (UA)" - set type @atom:14 charge 0.0 # "1-Alkene CH2= (UA)" - set type @atom:15 charge 0.0 # "Isobutane CH (UA)" - set type @atom:16 charge 0.0 # "2-Alkene -CH= (UA)" - set type @atom:17 charge 0.0 # "Aromatic CH (UA)" - set type @atom:18 charge 0.0 # "Neopentane C (UA)" - set type @atom:19 charge 0.0 # "Isobutene >C= (UA)" - set type @atom:20 charge -0.7 # "Alcohol OH (UA)" - set type @atom:21 charge 0.435 # "Alcohol OH (UA)" - set type @atom:22 charge 0.265 # "Methanol CH3- (UA)" - set type @atom:23 charge 0.265 # "Ethanol -CH2OH (UA)" - set type @atom:24 charge -0.47 # "Hydrogen Sulfide H2S" - set type @atom:25 charge -0.45 # "Alkyl Sulfide RSH (UA)" - set type @atom:26 charge -0.47 # "Thioether RSR (UA)" - set type @atom:27 charge -0.3 # "Disulfide RSSR (UA)" - set type @atom:28 charge 0.235 # "Hydrogen Sulfide H2S" - set type @atom:29 charge 0.27 # "Alkyl Sulfide RSH (UA)" - set type @atom:30 charge 0.18 # "Methyl Sulfide CH3 (UA)" - set type @atom:31 charge 0.18 # "Alkyl Sulfide CH2 (UA)" - set type @atom:32 charge 0.235 # "Thioether CH3 (UA)" - set type @atom:33 charge 0.235 # "Thioether CH2 (UA)" - set type @atom:34 charge 0.3 # "Disulfide CH3 (UA)" - set type @atom:35 charge 0.3 # "Disulfide CH2 (UA)" - set type @atom:36 charge -0.43 # "Acetonitrile -CN (UA)" - set type @atom:37 charge 0.28 # "Acetonitrile -CN (UA)" - set type @atom:38 charge 0.15 # "Acetonitrile CH3 (UA)" - set type @atom:39 charge 0.265 # "Isopropanol >CHOH (UA)" - set type @atom:40 charge 0.265 # "t-Butanol COH (UA)" - set type @atom:41 charge -0.5 # "Ether ROR (UA)" - set type @atom:42 charge 0.25 # "Ether CH3-OR (UA)" - set type @atom:43 charge 0.25 # "Ether -CH2-OR (UA)" - set type @atom:44 charge 0.5 # "Methylene Chloride (UA)" - set type @atom:45 charge -0.25 # "Methylene Chloride (UA)" - set type @atom:46 charge 0.42 # "Chloroform CHCl3 (UA)" - set type @atom:47 charge -0.14 # "Chloroform CHCl3 (UA)" - set type @atom:48 charge 0.248 # "Carbon Tetrachloride" - set type @atom:49 charge -0.062 # "Carbon Tetrachloride" - set type @atom:50 charge 0.139 # "DMSO >S=O (UA)" - set type @atom:51 charge -0.459 # "DMSO >S=O (UA)" - set type @atom:52 charge 0.16 # "DMSO CH3- (UA)" - set type @atom:53 charge -0.5 # "DMF C=O (UA)" - set type @atom:54 charge -0.57 # "DMF CON< (UA)" - set type @atom:55 charge 0.5 # "DMF C=O (UA)" - set type @atom:56 charge 0.285 # "DMF CH3- (UA)" - set type @atom:57 charge 0.0 # "Dummy Atom" - set type @atom:58 charge 0.0 # "Helium Atom" - set type @atom:59 charge 0.0 # "Neon Atom" - set type @atom:60 charge 0.0 # "Argon Atom" - set type @atom:61 charge 0.0 # "Krypton Atom" - set type @atom:62 charge 0.0 # "Xenon Atom" - set type @atom:63 charge -0.834 # "TIP3P Water O" - set type @atom:64 charge 0.417 # "TIP3P Water H" - set type @atom:65 charge 0.0 # "TIP4P Water O" - set type @atom:66 charge 0.52 # "TIP4P Water H" - set type @atom:67 charge -1.04 # "TIP4P Water M" - set type @atom:68 charge -0.822 # "TIP3F Water O" - set type @atom:69 charge 0.411 # "TIP3F Water H" - set type @atom:70 charge 0.0 # "TIP4F Water O" - set type @atom:71 charge 0.511 # "TIP4F Water H" - set type @atom:72 charge -1.022 # "TIP4F Water M" - set type @atom:73 charge 0.0 # "TIP5P Water O" - set type @atom:74 charge 0.241 # "TIP5P Water H" - set type @atom:75 charge -0.241 # "TIP5P Water LP" - set type @atom:76 charge -0.82 # "SPC Water O" - set type @atom:77 charge 0.41 # "SPC Water H" - set type @atom:78 charge -1.02 # "Ammonia NH3" - set type @atom:79 charge 0.34 # "Ammonia NH3" - set type @atom:80 charge -0.18 # "Alkane CH3-" - set type @atom:81 charge -0.12 # "Alkane -CH2-" - set type @atom:82 charge -0.06 # "Alkane >CH-" - set type @atom:83 charge -0.24 # "Methane CH4" - set type @atom:84 charge 0.0 # "Alkane >C<" - set type @atom:85 charge 0.06 # "Alkane H-C" - set type @atom:86 charge 0.0 # "Alkene R2-C=" - set type @atom:87 charge -0.115 # "Alkene RH-C=" - set type @atom:88 charge -0.23 # "Alkene H2-C=" - set type @atom:89 charge 0.115 # "Alkene H-C=" - set type @atom:90 charge -0.115 # "Aromatic C" - set type @atom:91 charge 0.115 # "Aromatic H-C" - set type @atom:92 charge 0.0 # "Naphthalene Fusion C" - set type @atom:93 charge -0.065 # "Ethyl Benzene CH3-" - set type @atom:94 charge -0.005 # "Ethyl Benzene -CH2-" - set type @atom:95 charge -0.115 # "Diene =CH-CH=" - set type @atom:96 charge -0.683 # "Alcohol -OH" - set type @atom:97 charge 0.418 # "Alcohol -OH" - set type @atom:98 charge 0.04 # "Methanol CH3-" - set type @atom:99 charge 0.145 # "Alcohol CH3OH & RCH2OH" - set type @atom:100 charge 0.205 # "Alcohol R2CHOH" - set type @atom:101 charge 0.265 # "Alcohol R3COH" - set type @atom:102 charge 0.1263 # "Trifluoroethanol -CH2-" - set type @atom:103 charge 0.5323 # "Trifluoroethanol CF3-" - set type @atom:104 charge -0.6351 # "Trifluoroethanol -OH" - set type @atom:105 charge 0.4286 # "Trifluoroethanol -OH" - set type @atom:106 charge -0.2057 # "Trifluoroethanol F" - set type @atom:107 charge 0.0825 # "Trifluoroethanol -CH2-" - set type @atom:108 charge 0.15 # "Phenol C-OH" - set type @atom:109 charge -0.585 # "Phenol -OH" - set type @atom:110 charge 0.435 # "Phenol -OH" - set type @atom:111 charge -0.7 # "Diol -OH" - set type @atom:112 charge 0.435 # "Diol -OH" - set type @atom:113 charge -0.73 # "Triol -OH" - set type @atom:114 charge 0.465 # "Triol -OH" - set type @atom:115 charge 0.145 # "Diol & Triol -CH2OH" - set type @atom:116 charge 0.205 # "Diol & Triol -CHROH" - set type @atom:117 charge 0.265 # "Diol & Triol -CR2OH" - set type @atom:118 charge 0.06 # "Diol & Triol H-COH" - set type @atom:119 charge -0.17 # "Diphenyl Ether" - set type @atom:120 charge 0.0 # "Diene =CR-CR=" - set type @atom:121 charge -0.285 # "Anisole -OCH3" - set type @atom:122 charge -0.4 # "Dialkyl Ether -O-" - set type @atom:123 charge 0.11 # "Methyl Ether CH3OR" - set type @atom:124 charge 0.14 # "Ethyl Ether -CH2OR" - set type @atom:125 charge 0.17 # "Isopropyl Ether >CHOR" - set type @atom:126 charge 0.2 # "t-Butyl Ether COR" - set type @atom:127 charge 0.03 # "Alkyl Ether H-COR" - set type @atom:128 charge -0.4 # "Acetal RO-CR2OX" - set type @atom:129 charge -0.7 # "Hemiacetal -OH" - set type @atom:130 charge 0.435 # "Hemiacetal -OH" - set type @atom:131 charge 0.2 # "Acetal RO-CH2-OR" - set type @atom:132 charge 0.1 # "Acetal RO-CH2-OR" - set type @atom:133 charge 0.265 # "Hemiacetal RO-CH2-OH" - set type @atom:134 charge 0.1 # "Hemiacetal RO-CH2-OH" - set type @atom:135 charge 0.3 # "Acetal RO-CHR-OR" - set type @atom:136 charge 0.1 # "Acetal RO-CHR-OR" - set type @atom:137 charge 0.365 # "Hemiacetal RO-CHR-OH" - set type @atom:138 charge 0.1 # "Hemiacetal RO-CHR-OH" - set type @atom:139 charge 0.4 # "Acetal RO-CR2-OR" - set type @atom:140 charge 0.465 # "Hemiacetal RO-CR2-OH" - set type @atom:141 charge 0.085 # "Anisole C-OCH3" - set type @atom:142 charge -0.335 # "Thiol -SH" - set type @atom:143 charge -0.47 # "Hydrogen Sulfide H2S" - set type @atom:144 charge -0.435 # "Sulfide -S-" - set type @atom:145 charge -0.2175 # "Disulfide -S-S-" - set type @atom:146 charge 0.155 # "Thiol -SH" - set type @atom:147 charge 0.235 # "Hydrogen Sulfide H2S" - set type @atom:148 charge 0.06 # "Thiol -CH2-SH" - set type @atom:149 charge 0.12 # "Thiol >CH-SH" - set type @atom:150 charge 0.18 # "Thiol C-SH" - set type @atom:151 charge 0.0375 # "Methyl Sulfide CH3-SR" - set type @atom:152 charge 0.0975 # "Sulfide RCH2-SR" - set type @atom:153 charge 0.1575 # "Sulfide R2CH-SR" - set type @atom:154 charge 0.2175 # "Sulfide R3C-SR" - set type @atom:155 charge 0.0375 # "Disulfide CH3-S-SR" - set type @atom:156 charge 0.0975 # "Disulfide RCH2-S-SR" - set type @atom:157 charge 0.1575 # "Disulfide R2CH-S-SR" - set type @atom:158 charge 0.2175 # "Disulfide R3C-S-SR" - set type @atom:159 charge 0.0 # "Methanethiol CH3-SH" - set type @atom:160 charge 0.2 # "Benzyl Alcohol -CH2OH" - set type @atom:161 charge 0.26 # "Benzyl Alcohol -CHROH" - set type @atom:162 charge 0.32 # "Benzyl Alcohol -CR2OH" - set type @atom:163 charge -0.055 # "Benzyl Alcohol/Nitrile" - set type @atom:164 charge -0.32 # "Thioanisole -SCH3" - set type @atom:165 charge 0.08 # "RCH2-NH2 & GLY CA" - set type @atom:166 charge 0.14 # "RCHR-NH2 & ALA CA" - set type @atom:167 charge 0.2 # "R3C-NH2 & AIB CA" - set type @atom:168 charge -0.12 # "Chloroalkene Cl-CH=" - set type @atom:169 charge 0.005 # "Chloroalkene Cl-CH=" - set type @atom:170 charge 0.1025 # "Thioanisole C-SCH3" - set type @atom:171 charge 0.14 # "Amide -NH-CHR2" - set type @atom:172 charge 0.2 # "Amide -NH-CR3" - set type @atom:173 charge 0.7 # "Benzophenone C=O" - set type @atom:174 charge 0.565 # "Benzaldehyde C=O" - set type @atom:175 charge 0.585 # "Acetophenone C=O" - set type @atom:176 charge 0.615 # "Benzamide C=O" - set type @atom:177 charge 0.5 # "Amide C=O" - set type @atom:178 charge -0.5 # "Amide C=O" - set type @atom:179 charge -0.76 # "Amide -CO-NH2" - set type @atom:180 charge -0.5 # "Amide -CO-NHR" - set type @atom:181 charge -0.14 # "Amide -CO-NR2" - set type @atom:182 charge 0.38 # "Amide -CO-NH2" - set type @atom:183 charge 0.3 # "Amide -CO-NHR" - set type @atom:184 charge 0.02 # "Amide -NH-CH3" - set type @atom:185 charge -0.11 # "Amide -NR-CH3" - set type @atom:186 charge 0.08 # "Amide -NH-CH2R" - set type @atom:187 charge -0.05 # "Amide -NR-CH2R & PRO CD" - set type @atom:188 charge 0.01 # "Amide -NR-CHR2 & PRO CA" - set type @atom:189 charge 0.142 # "Urea C=O" - set type @atom:190 charge -0.39 # "Urea C=O" - set type @atom:191 charge -0.542 # "Urea -NH2" - set type @atom:192 charge 0.333 # "Urea -NH2" - set type @atom:193 charge -0.49 # "Imide -NH-" - set type @atom:194 charge 0.42 # "Imide C=O" - set type @atom:195 charge -0.42 # "Imide C=O" - set type @atom:196 charge 0.37 # "Imide -NH-" - set type @atom:197 charge 0.06 # "Formimide H-C=O" - set type @atom:198 charge -0.12 # "Imide CH3-CONHCO-" - set type @atom:199 charge -0.06 # "Imide -CH2-CONHCO-" - set type @atom:200 charge 0.0 # "Imide >CH-CONHCO-" - set type @atom:201 charge 0.06 # "Imide C-CONHCO-" - set type @atom:202 charge 0.035 # "Benzonitrile C-CN" - set type @atom:203 charge 0.395 # "Benzonitrile -CN" - set type @atom:204 charge -0.43 # "Benzonitrile -CN" - set type @atom:205 charge 0.18 # "Chlorobenzene C-Cl" - set type @atom:206 charge -0.18 # "Chlorobenzene C-Cl" - set type @atom:207 charge -0.385 # "N-Phenylacetamide N" - set type @atom:208 charge 0.085 # "N-Phenylacetamide N-CA" - set type @atom:209 charge 0.52 # "Carboxylic Acid -COOH" - set type @atom:210 charge -0.44 # "Carboxylic Acid C=O" - set type @atom:211 charge -0.53 # "Carboxylic Acid -OH" - set type @atom:212 charge 0.45 # "Carboxylic Acid -COOH" - set type @atom:213 charge 0.7 # "Carboxylate COO-" - set type @atom:214 charge -0.8 # "Carboxylate COO-" - set type @atom:215 charge -0.28 # "Carboxylate CH3-COO-" - set type @atom:216 charge -0.22 # "Carboxylate RCH2-COO-" - set type @atom:217 charge -0.16 # "Carboxylate R2CH-COO-" - set type @atom:218 charge -0.1 # "Carboxylate R3C-COO-" - set type @atom:219 charge 0.45 # "Aldehyde/Acyl Halide C=O" - set type @atom:220 charge -0.45 # "Aldehyde/Acyl Halide C=O" - set type @atom:221 charge 0.0 # "Aldehyde/Formamide H-C=O" - set type @atom:222 charge 0.47 # "Ketone C=O" - set type @atom:223 charge -0.47 # "Ketone C=O" - set type @atom:224 charge 0.06 # "Acyl H-C-COX" - set type @atom:225 charge 0.04 # "C-Terminal ALA CA" - set type @atom:226 charge -0.02 # "C-Terminal GLY CA" - set type @atom:227 charge 0.1 # "C-Terminal AIB CA" - set type @atom:228 charge -0.09 # "C-Terminal PRO CA" - set type @atom:229 charge -0.4 # "Ammonium NH4+" - set type @atom:230 charge -0.3 # "Ammonium RNH3+" - set type @atom:231 charge 0.0 # "Ammonium R4N+" - set type @atom:232 charge 0.35 # "Ammonium NH4+" - set type @atom:233 charge 0.33 # "Ammonium RNH3+" - set type @atom:234 charge 0.13 # "Ammonium CH3-NH3+" - set type @atom:235 charge 0.19 # "CH3NH3+/N-Term GLY CA" - set type @atom:236 charge 0.25 # "RCH2NH3+/N-Term ALA CA" - set type @atom:237 charge 0.31 # "R3C-NH3+/N-Term AIB CA" - set type @atom:238 charge 0.23 # "N-Terminal PRO CA" - set type @atom:239 charge 0.17 # "N-Terminal PRO CD" - set type @atom:240 charge 0.11 # "Ammonium CH3-NH2R+" - set type @atom:241 charge 0.09 # "GLY Zwitterion CA" - set type @atom:242 charge 0.15 # "ALA Zwitterion CA" - set type @atom:243 charge -0.8 # "Guanidinium -NH2" - set type @atom:244 charge 0.46 # "Guanidinium -NH2" - set type @atom:245 charge 0.64 # "Guanidinium C+" - set type @atom:246 charge -0.7 # "Guanidinium -NHR" - set type @atom:247 charge 0.44 # "Guanidinium -NHR" - set type @atom:248 charge 0.2 # "Me Guanidinium CH3-" - set type @atom:249 charge -0.11 # "Et Guanidinium CH3-" - set type @atom:250 charge 0.19 # "Et Guan -CH2- & ARG CD" - set type @atom:251 charge -0.05 # "Pr Guan -CH2- & ARG CG" - set type @atom:252 charge -0.2 # "Ammonium R2NH2+" - set type @atom:253 charge 0.31 # "Ammonium R2NH2+" - set type @atom:254 charge -0.46 # "Diaminopyridine N1" - set type @atom:255 charge 0.36 # "Diaminopyridine C2" - set type @atom:256 charge -0.85 # "Diaminopyridine -NH2" - set type @atom:257 charge 0.37 # "Diaminopyridine -NH2" - set type @atom:258 charge -0.15 # "Diaminopyridine C3" - set type @atom:259 charge 0.1 # "Diaminopyridine H3" - set type @atom:260 charge -0.04 # "Diaminopyridine C4" - set type @atom:261 charge 0.1 # "Diaminopyridine H4" - set type @atom:262 charge -0.6 # "Uracil & Thymine N1" - set type @atom:263 charge 0.5 # "Uracil & Thymine C2" - set type @atom:264 charge -0.51 # "Uracil & Thymine N3" - set type @atom:265 charge 0.45 # "Uracil & Thymine C4" - set type @atom:266 charge -0.07 # "Uracil & Thymine C5" - set type @atom:267 charge 0.08 # "Uracil & Thymine C6" - set type @atom:268 charge 0.41 # "Uracil & Thymine HN1" - set type @atom:269 charge -0.4 # "Uracil & Thymine O2" - set type @atom:270 charge 0.36 # "Uracil & Thymine HN3" - set type @atom:271 charge -0.42 # "Uracil & Thymine O4" - set type @atom:272 charge 0.1 # "Uracil & Thymine HC5" - set type @atom:273 charge 0.1 # "Uracil & Thymine HC6" - set type @atom:274 charge -0.14 # "Thymine CH3-" - set type @atom:275 charge 0.08 # "Thymine CH3-" - set type @atom:276 charge -0.56 # "Cytosine N1" - set type @atom:277 charge 0.55 # "Cytosine C2" - set type @atom:278 charge -0.54 # "Cytosine N3" - set type @atom:279 charge 0.46 # "Cytosine C4" - set type @atom:280 charge -0.06 # "Cytosine C5" - set type @atom:281 charge 0.1 # "Cytosine C6" - set type @atom:282 charge 0.38 # "Cytosine HN1" - set type @atom:283 charge -0.48 # "Cytosine O2" - set type @atom:284 charge -0.79 # "Cytosine NH2-" - set type @atom:285 charge 0.385 # "Cytosine NH2- (N3)" - set type @atom:286 charge 0.355 # "Cytosine NH2- (C5)" - set type @atom:287 charge 0.1 # "Cytosine HC5" - set type @atom:288 charge 0.1 # "Cytosine HC6" - set type @atom:289 charge -0.53 # "Adenine N1" - set type @atom:290 charge 0.22 # "Adenine C2" - set type @atom:291 charge -0.55 # "Adenine N3" - set type @atom:292 charge 0.38 # "Adenine C4" - set type @atom:293 charge 0.15 # "Adenine C5" - set type @atom:294 charge 0.44 # "Adenine C6" - set type @atom:295 charge -0.49 # "Adenine & Guanine N7" - set type @atom:296 charge 0.2 # "Adenine & Guanine C8" - set type @atom:297 charge -0.5 # "Adenine & Guanine N9" - set type @atom:298 charge 0.2 # "Adenine HC2" - set type @atom:299 charge -0.81 # "Adenine NH2-" - set type @atom:300 charge 0.385 # "Adenine NH2- (N1)" - set type @atom:301 charge 0.355 # "Adenine NH2- (C5)" - set type @atom:302 charge 0.2 # "Adenine & Guanine HC8" - set type @atom:303 charge 0.35 # "Adenine & Guanine HN9" - set type @atom:304 charge -0.56 # "Guanine N1" - set type @atom:305 charge 0.46 # "Guanine C2" - set type @atom:306 charge -0.51 # "Guanine N3" - set type @atom:307 charge 0.34 # "Guanine C4" - set type @atom:308 charge 0.12 # "Guanine C5" - set type @atom:309 charge 0.52 # "Guanine C6" - set type @atom:310 charge 0.38 # "Guanine HN1" - set type @atom:311 charge -0.8 # "Guanine NH2-" - set type @atom:312 charge 0.4 # "Guanine NH2-" - set type @atom:313 charge -0.51 # "Guanine O6" - set type @atom:314 charge -0.01 # "9-Me A & 9-Me-G CH3-" - set type @atom:315 charge 0.12 # "9-Me-A & 9-Me-G CH3-" - set type @atom:316 charge -0.01 # "1-Me-U & 1-Me-T CH3-" - set type @atom:317 charge 0.14 # "1-Me-U & 1-Me-T CH3-" - set type @atom:318 charge -0.01 # "1-Me-Cytosine CH3-" - set type @atom:319 charge 0.13 # "1-Me-Cytosine CH3-" - set type @atom:320 charge -0.64 # "CytosineH+ N1" - set type @atom:321 charge 0.65 # "CytosineH+ C2" - set type @atom:322 charge -0.74 # "CytosineH+ N3" - set type @atom:323 charge 0.66 # "CytosineH+ C4" - set type @atom:324 charge -0.06 # "CytosineH+ C5" - set type @atom:325 charge 0.1 # "CytosineH+ C6" - set type @atom:326 charge 0.49 # "CytosineH+ HN1" - set type @atom:327 charge -0.3 # "CytosineH+ O2" - set type @atom:328 charge 0.48 # "CytosineH+ HN3" - set type @atom:329 charge -0.81 # "CytosineH+ NH2-" - set type @atom:330 charge 0.46 # "CytosineH+ NH2- (N3)" - set type @atom:331 charge 0.43 # "CytosineH+ NH2- (C5)" - set type @atom:332 charge 0.14 # "CytosineH+ HC5" - set type @atom:333 charge 0.14 # "CytosineH+ HC6" - set type @atom:334 charge 0.01 # "1-Me-CytosineH+ CH3-" - set type @atom:335 charge 0.16 # "1-Me-CytosineH+ CH3-" - set type @atom:336 charge 0.78 # "DiMePhosphate P (UA)" - set type @atom:337 charge -0.66 # "DiMePhosphate O=P-O (UA)" - set type @atom:338 charge -0.43 # "DiMePhosphate CH3-O (UA)" - set type @atom:339 charge 0.2 # "DiMePhosphate CH3-O (UA)" - set type @atom:340 charge 0.18 # "Trifluorothymine CF3-" - set type @atom:341 charge -0.06 # "Chloroalkene Cl2-C=" - set type @atom:342 charge 0.12 # "Chloroalkene Cl2-C=" - set type @atom:343 charge -1.0 # "Fluoride Ion F-" - set type @atom:344 charge -1.0 # "Chloride Ion Cl-" - set type @atom:345 charge -1.0 # "Bromide Ion Br-" - set type @atom:346 charge -1.0 # "Iodide Ion I-" - set type @atom:347 charge 1.0 # "Ammonium Ion NH4+ (UA)" - set type @atom:348 charge 1.0 # "Lithium Ion Li+" - set type @atom:349 charge 1.0 # "Sodium Ion Na+" - set type @atom:350 charge 1.0 # "Potassium Ion K+" - set type @atom:351 charge 1.0 # "Rubidium Ion Rb+" - set type @atom:352 charge 1.0 # "Cesium Ion Cs+" - set type @atom:353 charge 2.0 # "Magnesium Ion Mg+2" - set type @atom:354 charge 2.0 # "Calcium Ion Ca+2" - set type @atom:355 charge 2.0 # "Strontium Ion Sr+2" - set type @atom:356 charge 2.0 # "Barium Ion Ba+2" - set type @atom:357 charge -0.4 # "Methyl Thiolate CH3S-" - set type @atom:358 charge 0.1 # "Methyl Thiolate CH3S-" - set type @atom:359 charge -0.9 # "Methyl Thiolate CH3S-" - set type @atom:360 charge -0.2 # "Methoxide CH3O-" - set type @atom:361 charge 0.06 # "Methoxide CH3O-" - set type @atom:362 charge -0.98 # "Methoxide CH3O-" - set type @atom:363 charge -1.07 # "Nitrile Anion CNCH2-" - set type @atom:364 charge 0.19 # "Nitrile Anion CNCH2-" - set type @atom:365 charge 0.51 # "Nitrile Anion CNCH2-" - set type @atom:366 charge -0.82 # "Nitrile Anion CNCH2-" - set type @atom:367 charge -0.3 # "Me Amine Anion CH3NH-" - set type @atom:368 charge 0.07 # "Me Amine Anion CH3NH-" - set type @atom:369 charge -1.31 # "Me Amine Anion CH3NH-" - set type @atom:370 charge 0.4 # "Methyl Amine Anion" - set type @atom:371 charge -0.4 # "Ethyl Anion CH3-CH2-" - set type @atom:372 charge 0.08 # "Ethyl Anion CH3-CH2-" - set type @atom:373 charge 0.0 # "Ethyl Anion CH3-CH2-" - set type @atom:374 charge 0.07 # "Ethyl Anion CH3-CH2-" - set type @atom:375 charge -0.98 # "Ethyl Anion CH3-CH2-" - set type @atom:376 charge -1.3 # "Hydroxide Ion OH-" - set type @atom:377 charge 0.3 # "Hydroxide Ion OH-" - set type @atom:378 charge 2.5 # "Uranyl Ion UO2+" - set type @atom:379 charge -0.25 # "Uranyl Ion UO2+" - set type @atom:380 charge -0.865 # "GTP O-(POn)2" - set type @atom:381 charge 1.62 # "DiMe Phosphate P" - set type @atom:382 charge -0.92 # "DiMe Phosphate O=P-O" - set type @atom:383 charge -0.6 # "DiMe Phosphate CH3-O" - set type @atom:384 charge 0.3 # "DiMe Phosphate CH3-O" - set type @atom:385 charge -0.03 # "DiMe Phosphate CH3-O" - set type @atom:386 charge 1.92 # "Me Phosphate P" - set type @atom:387 charge -1.12 # "Me Phosphate O=PO2" - set type @atom:388 charge -0.7 # "Me Phosphate CH3-O" - set type @atom:389 charge 0.44 # "Me Phosphate CH3-O" - set type @atom:390 charge -0.1 # "Me Phosphate CH3-O" - set type @atom:391 charge 1.62 # "Me MePhosphonate P" - set type @atom:392 charge -0.97 # "Me MePhosphonate O=P-O" - set type @atom:393 charge -0.63 # "Me MePhosphonate CH3-O" - set type @atom:394 charge 0.28 # "Me MePhosphonate CH3-O" - set type @atom:395 charge -0.02 # "Me MePhosphonate CH3-O" - set type @atom:396 charge -0.51 # "Me MePhosphonate CH3-P" - set type @atom:397 charge 0.08 # "Me MePhosphonate CH3-P" - set type @atom:398 charge -0.14 # "Bz MePhosphonate Cipso" - set type @atom:399 charge 0.32 # "Bz MePhosphonate CH3-O" - set type @atom:400 charge 0.02 # "Bz MePhosphonate CH3-O" - set type @atom:401 charge -0.04 # "Me BzPhosphonate Cipso" - set type @atom:402 charge -0.47 # "Me BzPhosphonate CH3-P" - set type @atom:403 charge 0.12 # "Me BzPhosphonate CH3-P" - set type @atom:404 charge 0.14 # "Ph Phosphate Cipso" - set type @atom:405 charge 0.24 # "Barbiturate C6(R2)" - set type @atom:406 charge 0.51 # "Ester -COOR" - set type @atom:407 charge -0.43 # "Ester C=O" - set type @atom:408 charge -0.33 # "Ester CO-O-R" - set type @atom:409 charge 0.16 # "Methyl Ester -OCH3" - set type @atom:410 charge 0.03 # "Ester -OCH<" - set type @atom:411 charge 0.635 # "Benzoic Acid -COOH" - set type @atom:412 charge 0.625 # "Aryl Ester -COOR" - set type @atom:413 charge 0.135 # "Phenyl Ester Cipso" - set type @atom:414 charge -0.215 # "Phenyl Ester -OPh" - set type @atom:415 charge 1.48 # "Sulfonamide -SO2N<" - set type @atom:416 charge -0.68 # "Sulfonamide -SO2N<" - set type @atom:417 charge -0.54 # "Sulfonamide CH3-S" - set type @atom:418 charge 0.18 # "Sulfonamide CH3-S" - set type @atom:419 charge -1.0 # "Sulfonamide -SO2NH2" - set type @atom:420 charge 0.44 # "Sulfonamide -SO2NH2" - set type @atom:421 charge -0.8 # "Sulfonamide -SO2NHR" - set type @atom:422 charge 0.41 # "Sulfonamide -SO2NHR" - set type @atom:423 charge 0.18 # "N-Me Sulfonamide CH3-" - set type @atom:424 charge 0.03 # "N-Me Sulfonamide CH3-" - set type @atom:425 charge 0.39 # "Sulfonamide N-CH2-R" - set type @atom:426 charge -0.06 # "Sulfonamide N-CH2-R" - set type @atom:427 charge -0.18 # "N-Et Sulfonamide CH3-" - set type @atom:428 charge 0.06 # "N-Et Sulfonamide CH3-" - set type @atom:429 charge 0.0 # "Aryl Sulfonamide C-SO2N" - set type @atom:430 charge 0.03 # "Aryl Sulfoxide C-S=O" - set type @atom:431 charge 0.19 # "Et Ester -OCH2R" - set type @atom:432 charge 0.22 # "i-Pr Ester -OCHR2" - set type @atom:433 charge 0.25 # "t-Bu Ester -OCR3" - set type @atom:434 charge 1.374 # "Sulfone R-SO2-R" - set type @atom:435 charge -0.687 # "Sulfone R-SO2-R" - set type @atom:436 charge 0.245 # "Alkyl Aryl Sulfoxide" - set type @atom:437 charge 0.13 # "Dialkyl Sulfoxide" - set type @atom:438 charge -0.42 # "Sulfoxide R-SO-R" - set type @atom:439 charge -0.035 # "Sulfoxide CH3-SO-R" - set type @atom:440 charge 0.025 # "Sulfoxide -CH2-SO-R" - set type @atom:441 charge 0.075 # "TRP CG" - set type @atom:442 charge -0.055 # "TRP CD" - set type @atom:443 charge 0.13 # "TRP CE" - set type @atom:444 charge -0.57 # "TRP NE, HID ND & HIE NE" - set type @atom:445 charge 0.42 # "TRP HNE & HID/HIE HN" - set type @atom:446 charge -0.005 # "HIS CB" - set type @atom:447 charge 0.295 # "HID & HIE CE1" - set type @atom:448 charge -0.015 # "HID CD2 & HIE CG" - set type @atom:449 charge 0.015 # "HID CG & HIE CD2" - set type @atom:450 charge 0.385 # "HIP CE1" - set type @atom:451 charge 0.215 # "HIP CG & CD2" - set type @atom:452 charge -0.49 # "HID NE & HIE ND" - set type @atom:453 charge -0.54 # "HIP ND & NE" - set type @atom:454 charge 0.46 # "HIP HND & HNE" - set type @atom:455 charge -0.115 # "TRP CD1" - set type @atom:456 charge 0.055 # "i-Pr Benzene -CHMe2" - set type @atom:457 charge 0.115 # "t-Bu Benzene -CMe3" - set type @atom:458 charge -0.03 # "Vinyl Ether =CH-OR" - set type @atom:459 charge 0.085 # "Vinyl Ether =CR-OR" - set type @atom:460 charge 0.0 # "Biphenyl C1" - set type @atom:461 charge -0.678 # "Pyridine N" - set type @atom:462 charge 0.473 # "Pyridine C1" - set type @atom:463 charge -0.447 # "Pyridine C2" - set type @atom:464 charge 0.227 # "Pyridine C3" - set type @atom:465 charge 0.012 # "Pyridine H1" - set type @atom:466 charge 0.155 # "Pyridine H2" - set type @atom:467 charge 0.065 # "Pyridine H3" - set type @atom:468 charge -0.468 # "Pyrazine N" - set type @atom:469 charge 0.192 # "Pyrazine CH" - set type @atom:470 charge 0.042 # "Pyrazine CH" - set type @atom:471 charge -0.839 # "Pyrimidine N" - set type @atom:472 charge 0.874 # "Pyrimidine C2" - set type @atom:473 charge 0.653 # "Pyrimidine C4" - set type @atom:474 charge -0.689 # "Pyrimidine C5" - set type @atom:475 charge -0.032 # "Pyrimidine HC2" - set type @atom:476 charge 0.011 # "Pyrimidine HC4" - set type @atom:477 charge 0.197 # "Pyrimidine HC5" - set type @atom:478 charge -0.331 # "Pyridazine N" - set type @atom:479 charge 0.378 # "Pyridazine C3" - set type @atom:480 charge -0.16 # "Pyridazine C4" - set type @atom:481 charge -0.009 # "Pyridazine HC3" - set type @atom:482 charge 0.122 # "Pyridazine HC4" - set type @atom:483 charge -0.239 # "Pyrrole N" - set type @atom:484 charge -0.163 # "Pyrrole C2" - set type @atom:485 charge -0.149 # "Pyrrole C3" - set type @atom:486 charge 0.317 # "Pyrrole HN" - set type @atom:487 charge 0.155 # "Pyrrole HC2" - set type @atom:488 charge 0.118 # "Pyrrole HC3" - set type @atom:489 charge -0.059 # "Pyrazole N1" - set type @atom:490 charge -0.491 # "Pyrazole N2" - set type @atom:491 charge 0.246 # "Pyrazole C3" - set type @atom:492 charge -0.32 # "Pyrazole C4" - set type @atom:493 charge -0.034 # "Pyrazole C5" - set type @atom:494 charge 0.301 # "Pyrazole HN1" - set type @atom:495 charge 0.072 # "Pyrazole HC3" - set type @atom:496 charge 0.15 # "Pyrazole HC4" - set type @atom:497 charge 0.135 # "Pyrazole HC5" - set type @atom:498 charge -0.257 # "Imidazole N1" - set type @atom:499 charge 0.275 # "Imidazole C2" - set type @atom:500 charge -0.563 # "Imidazole N3" - set type @atom:501 charge 0.185 # "Imidazole C4" - set type @atom:502 charge -0.286 # "Imidazole C5" - set type @atom:503 charge 0.306 # "Imidazole HN1" - set type @atom:504 charge 0.078 # "Imidazole HC2" - set type @atom:505 charge 0.075 # "Imidazole HC4" - set type @atom:506 charge 0.187 # "Imidazole HC5" - set type @atom:507 charge -0.19 # "Furan O" - set type @atom:508 charge -0.019 # "Furan C2" - set type @atom:509 charge -0.154 # "Furan C3" - set type @atom:510 charge 0.142 # "Furan HC2" - set type @atom:511 charge 0.126 # "Furan HC3" - set type @atom:512 charge -0.257 # "Oxazole O" - set type @atom:513 charge 0.511 # "Oxazole C2" - set type @atom:514 charge -0.59 # "Oxazole N" - set type @atom:515 charge 0.169 # "Oxazole C4" - set type @atom:516 charge -0.148 # "Oxazole C5" - set type @atom:517 charge 0.043 # "Oxazole HC2" - set type @atom:518 charge 0.091 # "Oxazole HC4" - set type @atom:519 charge 0.181 # "Oxazole HC5" - set type @atom:520 charge -0.122 # "Isoxazole O" - set type @atom:521 charge -0.413 # "Isoxazole N" - set type @atom:522 charge 0.405 # "Isoxazole C3" - set type @atom:523 charge -0.455 # "Isoxazole C4" - set type @atom:524 charge 0.25 # "Isoxazole C5" - set type @atom:525 charge 0.053 # "Isoxazole HC3" - set type @atom:526 charge 0.184 # "Isoxazole HC4" - set type @atom:527 charge 0.098 # "Isoxazole HC5" - set type @atom:528 charge -0.5 # "Indole N1" - set type @atom:529 charge 0.001 # "Indole C2" - set type @atom:530 charge -0.39 # "Indole C3" - set type @atom:531 charge -0.27 # "Indole C4" - set type @atom:532 charge -0.127 # "Indole C5" - set type @atom:533 charge -0.108 # "Indole C6" - set type @atom:534 charge -0.258 # "Indole C7" - set type @atom:535 charge 0.22 # "Indole C8" - set type @atom:536 charge 0.225 # "Indole C9" - set type @atom:537 charge 0.376 # "Indole HN1" - set type @atom:538 charge 0.147 # "Indole HC2" - set type @atom:539 charge 0.172 # "Indole HC3" - set type @atom:540 charge 0.155 # "Indole HC4" - set type @atom:541 charge 0.107 # "Indole HC5" - set type @atom:542 charge 0.11 # "Indole HC6" - set type @atom:543 charge 0.14 # "Indole HC7" - set type @atom:544 charge -0.694 # "Quinoline N1" - set type @atom:545 charge 0.425 # "Quinoline C2" - set type @atom:546 charge -0.359 # "Quinoline C3" - set type @atom:547 charge -0.008 # "Quinoline C4" - set type @atom:548 charge -0.197 # "Quinoline C5" - set type @atom:549 charge -0.112 # "Quinoline C6" - set type @atom:550 charge -0.07 # "Quinoline C7" - set type @atom:551 charge -0.307 # "Quinoline C8" - set type @atom:552 charge 0.563 # "Quinoline C9" - set type @atom:553 charge -0.051 # "Quinoline C10" - set type @atom:554 charge 0.028 # "Quinoline HC2" - set type @atom:555 charge 0.146 # "Quinoline HC3" - set type @atom:556 charge 0.119 # "Quinoline HC4" - set type @atom:557 charge 0.133 # "Quinoline HC5" - set type @atom:558 charge 0.113 # "Quinoline HC6" - set type @atom:559 charge 0.114 # "Quinoline HC7" - set type @atom:560 charge 0.157 # "Quinoline HC8" - set type @atom:561 charge -0.76 # "Purine N1" - set type @atom:562 charge 0.679 # "Purine C2" - set type @atom:563 charge -0.788 # "Purine N3" - set type @atom:564 charge 0.736 # "Purine C4" - set type @atom:565 charge 0.038 # "Purine C5" - set type @atom:566 charge 0.343 # "Purine C6" - set type @atom:567 charge -0.642 # "Purine N7" - set type @atom:568 charge 0.452 # "Purine C8" - set type @atom:569 charge -0.682 # "Purine N9" - set type @atom:570 charge 0.024 # "Purine HC2" - set type @atom:571 charge 0.101 # "Purine HC6" - set type @atom:572 charge 0.086 # "Purine HC8" - set type @atom:573 charge 0.413 # "Purine HN9" - set type @atom:574 charge -0.03 # "Thiazole S" - set type @atom:575 charge 0.242 # "Thiazole C2" - set type @atom:576 charge -0.515 # "Thiazole N" - set type @atom:577 charge 0.228 # "Thiazole C4" - set type @atom:578 charge -0.299 # "Thiazole C5" - set type @atom:579 charge 0.101 # "Thiazole HC2" - set type @atom:580 charge 0.068 # "Thiazole HC4" - set type @atom:581 charge 0.205 # "Thiazole HC5" - set type @atom:582 charge -0.951 # "1,3,5-Triazine N" - set type @atom:583 charge 0.965 # "1,3,5-Triazine CH" - set type @atom:584 charge -0.014 # "1,3,5-Triazine CH" - set type @atom:585 charge 0.13 # "Serotonin C5-OH" - set type @atom:586 charge 0.052 # "Serotonin CH2 on C3" - set type @atom:587 charge -0.599 # "1,10-Phenanthroline N" - set type @atom:588 charge 0.392 # "1,10-Phenanthroline C2" - set type @atom:589 charge -0.348 # "1,10-Phenanthroline C3" - set type @atom:590 charge 0.02 # "1,10-Phenanthroline C4" - set type @atom:591 charge -0.042 # "1,10-Phenanthroline C12" - set type @atom:592 charge 0.347 # "1,10-Phenanthroline C11" - set type @atom:593 charge -0.196 # "1,10-Phenanthroline C5" - set type @atom:594 charge 0.032 # "1,10-Phenanthroline HC2" - set type @atom:595 charge 0.146 # "1,10-Phenanthroline HC3" - set type @atom:596 charge 0.108 # "1,10-Phenanthroline HC4" - set type @atom:597 charge 0.14 # "1,10-Phenanthroline HC5" - set type @atom:598 charge 0.122 # "1-Methylimidazole N1" - set type @atom:599 charge 0.166 # "1-Methylimidazole C2" - set type @atom:600 charge -0.58 # "1-Methylimidazole N3" - set type @atom:601 charge 0.173 # "1-Methylimidazole C4" - set type @atom:602 charge -0.395 # "1-Methylimidazole C5" - set type @atom:603 charge -0.199 # "1-Methylimidazole CH3-" - set type @atom:604 charge 0.118 # "1-Methylimidazole HC2" - set type @atom:605 charge 0.093 # "1-Methylimidazole HC4" - set type @atom:606 charge 0.208 # "1-Methylimidazole HC5" - set type @atom:607 charge 0.098 # "1-Methylimidazole CH3-" - set type @atom:608 charge -0.139 # "1-Et Imidazole RCH2-" - set type @atom:609 charge -0.079 # "1-iPr Imidazole R2CH-" - set type @atom:610 charge 0.099 # "1-MeO-Me-Imidazole CH2" - set type @atom:611 charge -0.168 # "2-Me Pyridine CH3" - set type @atom:612 charge -0.108 # "2-Et Pyridine CH2" - set type @atom:613 charge -0.189 # "3-Me Pyridazine CH3" - set type @atom:614 charge -0.129 # "3-Et Pyridazine CH2" - set type @atom:615 charge -0.169 # "4-Me Pyrimidine CH3" - set type @atom:616 charge -0.109 # "4-Et Pyrimidine CH2" - set type @atom:617 charge -0.138 # "2-Me Pyrazine CH3" - set type @atom:618 charge -0.078 # "2-Et Pyrazine CH2" - set type @atom:619 charge -0.025 # "2-Me Pyrrole CH3" - set type @atom:620 charge 0.035 # "2-Et Pyrrole CH2" - set type @atom:621 charge -0.038 # "2-Me Furan CH3" - set type @atom:622 charge 0.022 # "2-Et Furan CH2" - set type @atom:623 charge -0.334 # "6-Mercaptopurine SH" - set type @atom:624 charge 0.255 # "6-Mercaptopurine SH" - set type @atom:625 charge 0.523 # "6-Mercaptopurine C6" - set type @atom:626 charge 0.5 # "Beta-Lactam N-C=O" - set type @atom:627 charge -0.14 # "Beta-Lactam N-C=O" - set type @atom:628 charge 0.2275 # "Penicillin CH-N" - set type @atom:629 charge 0.14 # "Penicillin CH-CO" - set type @atom:630 charge -0.008 # "3-Me Indole CH3" - set type @atom:631 charge 0.588 # "2-Phenyl Pyridine C2" - set type @atom:632 charge -0.103 # "2-Phenyl Pyridine C2'" - set type @atom:633 charge -0.332 # "2-Phenyl Pyridine C3" - set type @atom:634 charge 0.04 # "2-Phenyl Pyridine C3'" - set type @atom:635 charge 0.342 # "2-Phenyl Pyridine C4" - set type @atom:636 charge -0.05 # "2-Phenyl Pyridine C4'" - set type @atom:637 charge -0.205 # "Diphenyl Thioether S" - set type @atom:638 charge 3.0 # "Actinium Ion Ac+3" - set type @atom:639 charge 4.0 # "Thorium Ion Th+4" - set type @atom:640 charge 3.0 # "Americium Ion Am+3" - set type @atom:641 charge 0.619 # "t-Butyl Cation C+" - set type @atom:642 charge -0.395 # "t-Butyl Cation CH3-" - set type @atom:643 charge 0.174 # "t-Butyl Cation CH3-" - set type @atom:644 charge 3.0 # "Lanthanum Ion La+3" - set type @atom:645 charge 3.0 # "Neodymium Ion Nd+3" - set type @atom:646 charge 3.0 # "Europium Ion Eu+3" - set type @atom:647 charge 3.0 # "Gadolinium Ion Gd+3" - set type @atom:648 charge 3.0 # "Ytterbium Ion Yb+3" - set type @atom:649 charge -0.344 # "Cl..CH3..Cl- Sn2 TS" - set type @atom:650 charge -0.628 # "Cl..CH3..Cl- Sn2 TS" - set type @atom:651 charge 0.2 # "Cl..CH3..Cl- Sn2 TS" - set type @atom:652 charge -0.12 # "Cyclopropane -CH2-" - set type @atom:653 charge -0.06 # "Cyclopropane -CHR-" - set type @atom:654 charge 0.0 # "Cyclopropane -CR2-" - set type @atom:655 charge -0.23 # "Cyclopentadienyl Anion" - set type @atom:656 charge 0.03 # "Cyclopentadienyl Anion" - set type @atom:657 charge -0.099 # "Cyclopentadienyl Radical" - set type @atom:658 charge 0.099 # "Cyclopentadienyl Radical" - set type @atom:659 charge 0.22 # "Fluorobenzene CF" - set type @atom:660 charge -0.22 # "Fluorobenzene CF" - set type @atom:661 charge 0.13 # "Hexafluorobenzene CF" - set type @atom:662 charge -0.13 # "Hexafluorobenzene CF" - set type @atom:663 charge -0.22 # "Bromide -CH2-Br (UA)" - set type @atom:664 charge 0.22 # "Bromide -CH2-Br (UA)" - set type @atom:665 charge 0.15 # "TrifluoroMeBenzene C-CF3" - set type @atom:666 charge 0.45 # "TrifluoroMeBenzene CF3-" - set type @atom:667 charge -0.2 # "TrifluoroMeBenzene CF3-" - set type @atom:668 charge 0.2 # "Difluorobenzene CF" - set type @atom:669 charge -0.2 # "Difluorobenzene CF" - set type @atom:670 charge 0.2 # "Bromobenzene CBr" - set type @atom:671 charge -0.2 # "Bromobenzene CBr" - set type @atom:672 charge 0.1 # "Iodobenzene CI" - set type @atom:673 charge -0.1 # "Iodobenzene CI" - set type @atom:674 charge 0.055 # "cProp/cBut Benzene C-Ar" - set type @atom:675 charge -0.22 # "Thiophenol SH" - set type @atom:676 charge 0.065 # "Thiophenol C-SH" - set type @atom:677 charge 0.013 # "Benzamidine CG" - set type @atom:678 charge -0.106 # "Benzamidine CD" - set type @atom:679 charge -0.09 # "Benzamidine CE" - set type @atom:680 charge -0.119 # "Benzamidine CZ" - set type @atom:681 charge 0.141 # "Benzamidine HCD" - set type @atom:682 charge 0.129 # "Benzamidine HCE" - set type @atom:683 charge 0.827 # "Benzamidine C+" - set type @atom:684 charge -0.885 # "Benzamidine -NH2" - set type @atom:685 charge 0.426 # "Benzamidine H1-N" - set type @atom:686 charge 0.465 # "Benzamidine H2-N" - set type @atom:687 charge 0.119 # "Benzamidine HCG" - set type @atom:688 charge -0.02 # "Neutral MeGdn CH3-" - set type @atom:689 charge 0.04 # "Neutral ARG CD" - set type @atom:690 charge -0.62 # "Neutral ARG NE" - set type @atom:691 charge -0.785 # "Neutral ARG N1 (HN=C)" - set type @atom:692 charge -0.785 # "Neutral ARG N2 (H2N-C)" - set type @atom:693 charge 0.55 # "Neutral ARG CZ (>C=)" - set type @atom:694 charge -0.56 # "Alkyl Nitrile -CN" - set type @atom:695 charge 0.46 # "Alkyl Nitrile -CN" - set type @atom:696 charge -0.08 # "Acetonitrile CH3-CN" - set type @atom:697 charge -0.02 # "Alkyl Nitrile RCH2-CN" - set type @atom:698 charge 0.04 # "Alkyl Nitrile R2CH-CN" - set type @atom:699 charge 0.1 # "Alkyl Nitrile R3C-CN" - set type @atom:700 charge 0.06 # "Alkyl Nitrile H-C-CN" - set type @atom:701 charge 0.54 # "Nitroalkane -NO2" - set type @atom:702 charge -0.37 # "Nitroalkane -NO2" - set type @atom:703 charge 0.02 # "Nitromethane CH3-NO2" - set type @atom:704 charge 0.06 # "Nitroalkane H-C-NO2" - set type @atom:705 charge 0.08 # "Nitroalkane RCH2-NO2" - set type @atom:706 charge 0.14 # "Nitroalkane R2CH-NO2" - set type @atom:707 charge 0.2 # "Nitroalkane R3C-NO2" - set type @atom:708 charge 0.65 # "Nitrobenzene -NO2" - set type @atom:709 charge 0.09 # "Nitrobenzene C-NO2" - set type @atom:710 charge 0.035 # "Benzonitrile -CH2-" - set type @atom:711 charge -0.9 # "Neutral Benzamidine N" - set type @atom:712 charge -0.5 # "Propylene Carbonate C=O" - set type @atom:713 charge 0.86 # "Propylene Carbonate C=O" - set type @atom:714 charge -0.45 # "Propylene Carbonate C-O" - set type @atom:715 charge 0.21 # "Propylene Carbonate CH2" - set type @atom:716 charge 0.16 # "Propylene Carbonate CH" - set type @atom:717 charge -0.1 # "Propylene Carbonate CH3" - set type @atom:718 charge 0.03 # "Propylene Carbonate CH2" - set type @atom:719 charge 0.03 # "Propylene Carbonate CH" - set type @atom:720 charge 0.06 # "Propylene Carbonate CH3" - set type @atom:721 charge -0.78 # "GTP O-(POn)2" - set type @atom:722 charge 0.9684 # "Phosphonium R4P+" - set type @atom:723 charge -0.5081 # "Phosphonium CH3-PR3+" - set type @atom:724 charge -0.008 # "Phosphonium RCH2-PR3+" - set type @atom:725 charge 0.172 # "Phosphonium CH3-PR3+" - set type @atom:726 charge 1.34 # "Hexafluorophosphate Ion" - set type @atom:727 charge -0.39 # "Hexafluorophosphate Ion" - set type @atom:728 charge 0.794 # "Nitrate Ion NO3-" - set type @atom:729 charge -0.598 # "Nitrate Ion NO3-" - set type @atom:730 charge -0.9 # "Amine RNH2" - set type @atom:731 charge -0.78 # "Amine R2NH" - set type @atom:732 charge -0.63 # "Amine R3N" - set type @atom:733 charge 0.0 # "Amine CH3-NH2" - set type @atom:734 charge 0.02 # "Amine CH3-NHR" - set type @atom:735 charge 0.03 # "Amine CH3-NR2" - set type @atom:736 charge 0.06 # "Amine RCH2-NH2" - set type @atom:737 charge 0.08 # "Amine RCH2-NHR" - set type @atom:738 charge 0.09 # "Amine RCH2-NR2" - set type @atom:739 charge 0.36 # "Amine RNH2" - set type @atom:740 charge 0.38 # "Amine R2NH" - set type @atom:741 charge 0.06 # "Amine H-C-N" - set type @atom:742 charge 0.12 # "Amine R2CH-NH2" - set type @atom:743 charge 0.18 # "Amine R3C-NH2" - set type @atom:744 charge 0.14 # "Amine R2CH-NHR" - set type @atom:745 charge 0.15 # "Amine R2CH-NR2" - set type @atom:746 charge 0.18 # "Aniline C-NH2" - set type @atom:747 charge 0.2 # "N-Me Aniline C-NHR" - set type @atom:748 charge 0.21 # "N-DiMe Aniline C-NR2" - set type @atom:749 charge 0.115 # "Benzyl Amine -CH2NH2" - set type @atom:750 charge 0.175 # "Benzyl Amine -CHRNH2" - set type @atom:751 charge 0.235 # "Benzyl Amine -CR2NH2" - set type @atom:752 charge 0.195 # "Benzyl Ether -CH2OR" - set type @atom:753 charge 0.1525 # "Benzyl Sulfide -CH2SH" - set type @atom:754 charge 0.135 # "Benzyl Amine -CH2NHR" - set type @atom:755 charge -0.21 # "Alkyne HCC-" - set type @atom:756 charge 0.2 # "Alkyne HCC-" - set type @atom:757 charge 0.01 # "Alkyne RCCH R w/ 2/3 H" - set type @atom:758 charge 0.01 # "Alkyne RCCH R w/ 1 H" - set type @atom:759 charge 0.01 # "Alkyne RCCH R w/ O H/Ph" - set type @atom:760 charge 0.06 # "Alkyne H-C-CC-" - set type @atom:761 charge 0.45 # "A & G Sugar C1'" - set type @atom:762 charge 0.48 # "C Sugar C1'" - set type @atom:763 charge 0.51 # "U & T Sugar C1'" - set type @atom:764 charge -0.655 # "Sugar O5'" - set type @atom:765 charge 0.39 # "Sugar H3' (-OH)" - set type @atom:766 charge -0.5 # "A & G Nucleoside N9" - set type @atom:767 charge -0.56 # "C Nucleoside N1" - set type @atom:768 charge -0.6 # "U & T Nucleoside N1" - set type @atom:769 charge 0.0 # "Alkyne RCCR" - set type @atom:770 charge -0.1 # "Ammonium R3NH+" - set type @atom:771 charge 0.29 # "Ammonium R3NH+" - set type @atom:772 charge 0.09 # "Ammonium CH3-NHR2+" - set type @atom:773 charge 0.15 # "Ammonium RCH2-NHR2+" - set type @atom:774 charge 0.21 # "Ammonium R2CH-NHR2+" - set type @atom:775 charge 0.27 # "Ammonium R3C-NHR2+" - set type @atom:776 charge 0.096 # "2-Phenyl Furan C2" - set type @atom:777 charge -0.039 # "2-Phenyl Furan C3" - set type @atom:778 charge 0.027 # "2-Phenyl Furan C2'" - set type @atom:779 charge 0.011 # "2-Phenyl Furan C3'" - set type @atom:780 charge 0.074 # "GLY Zwitterion HA" - set type @atom:781 charge -0.029 # "GLY Zwitterion CA" - set type @atom:782 charge 0.7 # "GLY Zwitterion C" - set type @atom:783 charge -0.352 # "GLY Zwitterion N" - set type @atom:784 charge -0.709 # "GLY Zwitterion O" - set type @atom:785 charge 0.317 # "GLY Zwitterion HN" - set type @atom:786 charge -0.22 # "Alkyl Fluoride C-F" - set type @atom:787 charge 0.02 # "Alkyl Fluoride RCH2-F" - set type @atom:788 charge 0.1 # "Alkyl Fluoride H-C-F" - set type @atom:789 charge 0.12 # "Alkyl Fluoride R2CH-F" - set type @atom:790 charge 0.22 # "Alkyl Fluoride R3C-F" - set type @atom:791 charge 0.36 # "Perfluoroalkane CF3-" - set type @atom:792 charge 0.24 # "Perfluoroalkane -CF2-" - set type @atom:793 charge 0.12 # "Perfluoroalkane >CF-" - set type @atom:794 charge 0.48 # "Tetrafluoromethane CF4" - set type @atom:795 charge -0.12 # "Perfluoroalkane C-F" - set type @atom:796 charge 0.25 # "DifluoroMeBenzene -CHF2" - set type @atom:797 charge 0.15 # "DifluoroMeBenzene -CHF2" - set type @atom:798 charge -0.08 # "Fluoroacetate FCH2-COO-" - set type @atom:799 charge -0.106 # "Chloroacetate ClCH2-COO-" - set type @atom:800 charge -0.2 # "Alkyl Chloride C-Cl" - set type @atom:801 charge -0.006 # "Alkyl Chloride RCH2-Cl" - set type @atom:802 charge 0.103 # "Alkyl Chloride H-C-Cl" - set type @atom:803 charge 0.097 # "Alkyl Chloride R2CH-Cl" - set type @atom:804 charge 0.2 # "Alkyl Chloride R3C-Cl" - set type @atom:805 charge -0.2 # "Alkyl Bromide C-Br" - set type @atom:806 charge -0.006 # "Alkyl Bromide RCH2-Br" - set type @atom:807 charge 0.103 # "Alkyl Bromide H-C-Br" - set type @atom:808 charge 0.097 # "Alkyl Bromide R2CH-Br" - set type @atom:809 charge 0.2 # "Alkyl Bromide R3C-Br" - set type @atom:810 charge -0.08 # "Acyl Fluoride F-C=O" - set type @atom:811 charge -0.08 # "Acyl Chloride Cl-C=O" - set type @atom:812 charge -0.08 # "Acyl Bromide Br-C=O" - set type @atom:813 charge 0.1 # "Trifluoroanisole C-OCF3" - set type @atom:814 charge -0.25 # "Trifluoroanisole -OCF3" - set type @atom:815 charge 0.6 # "Trifluoroanisole -OCF3" - set type @atom:816 charge -0.15 # "Trifluoroanisole -OCF3" - set type @atom:817 charge -0.025 # "N-Me,N-PhAcetamide N" - set type @atom:818 charge -0.045 # "N-Me,N-PhAcetamide Cipso" - set type @atom:819 charge 0.145 # "Benzyl Amine -CH2NR2" - set type @atom:820 charge 0.888 # "Alkyl Hydroxamic Acid C" - set type @atom:821 charge 1.003 # "Aryl Hydroxamic Acid C" - set type @atom:822 charge -0.658 # "Hydroxamic Acid C=O" - set type @atom:823 charge -0.634 # "Hydroxamic Acid N" - set type @atom:824 charge 0.411 # "Hydroxamic Acid HN" - set type @atom:825 charge -0.442 # "Hydroxamic Acid OH" - set type @atom:826 charge 0.435 # "Hydroxamic Acid OH" - set type @atom:827 charge 0.225 # "Benzyl Ether -CHROR" - set type @atom:828 charge 0.255 # "Benzyl Ether -CR2OR" - set type @atom:829 charge -0.034 # "3-Phenyl Pyrrole C3" - set type @atom:830 charge 0.003 # "3-Phenyl Pyrrole C3'" - set type @atom:831 charge 0.3 # "4-Phenyl Imidazole C4" - set type @atom:832 charge -0.04 # "4-Phenyl Imidazole C4'" - set type @atom:833 charge -0.0575 # "Diphenylmethane Cipso" - set type @atom:834 charge 2.0 # "Zinc Ion Zn+2" - set type @atom:835 charge -0.07 # "Alkyl Iodide RCH2-I" - set type @atom:836 charge 0.03 # "Alkyl Iodide R2CH-I" - set type @atom:837 charge 0.13 # "Alkyl Iodide R3C-I" - set type @atom:838 charge -0.13 # "Alkyl Iodide C-I" - set type @atom:839 charge 0.1 # "Alkyl Iodide H-C-I" - set type @atom:840 charge -0.685 # "N-Ph Sulfonamide -NHPh" - set type @atom:841 charge 0.155 # "N-Ph Sulfonamide Cipso" - set type @atom:842 charge -0.1 # "Benzoate C-COO-" - set type @atom:843 charge -0.427 # "N-Phenyl Urea N" - set type @atom:844 charge 0.218 # "N-Phenyl Urea Cipso" - set type @atom:845 charge 0.6 # "Tertiary Amide -CO-NR2" - set type @atom:846 charge -0.6 # "Tertiary Amide -CO-NR2" - set type @atom:847 charge -0.36 # "Tertiary Amide -CO-NR2" - set type @atom:848 charge 0.0 # "Tertiary Amide -NRCH3" - set type @atom:849 charge 0.06 # "Tertiary Amide -NRCH2R" - set type @atom:850 charge 0.12 # "Tertiary Amide -NRCHR2" - set type @atom:851 charge 0.18 # "Tertiary Amide -NRCR3" - set type @atom:852 charge 0.06 # "Tertiary Amide H-C-N" - set type @atom:853 charge 0.57 # "Tertiary Formamide C=O" - set type @atom:854 charge -0.57 # "Tertiary Formamide C=O" - set type @atom:855 charge 0.0 # "Tertiary Formamide H-C=O" - set type @atom:856 charge 0.02 # "B2-Peptide CA" - set type @atom:857 charge -0.04 # "B3-Peptide CA Main/N-Ter" - set type @atom:858 charge 0.0 # "B3-Pep CB GLY Main/C-Ter" - set type @atom:859 charge 0.06 # "B3-Pep CB ALA Main/C-Ter" - set type @atom:860 charge -0.07 # "B3-Pep CB PRO Main/C-Ter" - set type @atom:861 charge -0.14 # "B3-Peptide CA C-Ter" - set type @atom:862 charge 0.17 # "B3-Peptide CB ALA N-Ter" - set type @atom:863 charge 0.11 # "B3-Peptide CB GLY N-Ter" - set type @atom:864 charge 0.15 # "B3-Peptide CB PRO N-Ter" - set type @atom:865 charge 0.17 # "B3-Peptide CE PRO N-Ter" - set type @atom:866 charge 1.0 # "Alkyl Silane R4Si" - set type @atom:867 charge 0.85 # "Alkyl Silane R3SiH" - set type @atom:868 charge 0.7 # "Alkyl Silane R2SiH2" - set type @atom:869 charge 0.55 # "Alkyl Silane RSiH3" - set type @atom:870 charge -0.1 # "Alkyl Silane H-C-Si" - set type @atom:871 charge -0.43 # "Methyl Silane CH3-Si" - set type @atom:872 charge -0.37 # "Alkyl Silane RCH2-Si" - set type @atom:873 charge -0.31 # "Alkyl Silane R2CH-Si" - set type @atom:874 charge -0.25 # "Alkyl Silane R3C-Si" - set type @atom:875 charge -1.0 # "Fluoride Ion (GBSA)" - set type @atom:876 charge -1.0 # "Chloride Ion (GBSA)" - set type @atom:877 charge -1.0 # "Bromide Ion (GBSA)" - set type @atom:878 charge -1.0 # "Iodide Ion (GBSA)" - set type @atom:879 charge 1.0 # "Lithium Ion (GBSA)" - set type @atom:880 charge 1.0 # "Sodium Ion (GBSA)" - set type @atom:881 charge 1.0 # "Potassium Ion (GBSA)" - set type @atom:882 charge 1.0 # "Rubidium Ion (GBSA)" - set type @atom:883 charge 1.0 # "Cesium Ion (GBSA)" - set type @atom:884 charge 2.0 # "Magnesium Ion (GBSA)" - set type @atom:885 charge 2.0 # "Calcium Ion (GBSA)" - set type @atom:886 charge 2.0 # "Strontium Ion (GBSA)" - set type @atom:887 charge 2.0 # "Barium Ion (GBSA)" - set type @atom:888 charge -0.05 # "Ammonium CH3-NR3+" - set type @atom:889 charge 0.05 # "Ammonium RCH2-NR3+" - set type @atom:890 charge 0.15 # "Ammonium R2CH-NR3+" - set type @atom:891 charge 0.25 # "Ammonium R3C-NR3+" - set type @atom:892 charge 0.1 # "Ammonium CH3-NR3+" - set type @atom:893 charge 0.115 # "Anilinium Ar-NR3+" - set type @atom:894 charge 0.135 # "Anilinium C-NR3+" - set type @atom:895 charge 0.015 # "Anilinium Ar-NHR2+" - set type @atom:896 charge 0.155 # "Anilinium C-NHR2+" - set type @atom:897 charge 0.0 # "Triene R2-C= (mid C=C)" - set type @atom:898 charge -0.115 # "Triene RH-C= (mid C=C)" - set type @atom:899 charge 0.15 # "Allene/Ketene H-C=C=X" - set type @atom:900 charge -0.25 # "Allene/Ketene H2C=C=X" - set type @atom:901 charge -0.1 # "Allene/Ketene HRC=C=X" - set type @atom:902 charge 0.05 # "Allene/Ketene R2C=C=X" - set type @atom:903 charge -0.1 # "Allene =C=" - set type @atom:904 charge 0.2 # "Ketene =C=" - set type @atom:905 charge -0.25 # "Ketene C=O" - set type @atom:906 charge 0.088 # "N-Me-HIS CB" - } #(end of atom partial charges) - - - write_once("Data Masses") { - @atom:1 18.998 - @atom:2 14.027 - @atom:3 12.011 - @atom:4 15.999 - @atom:5 15.999 - @atom:6 15.035 - @atom:7 1.008 - @atom:8 16.043 - @atom:9 15.035 - @atom:10 15.035 - @atom:11 15.035 - @atom:12 15.035 - @atom:13 14.027 - @atom:14 14.027 - @atom:15 13.019 - @atom:16 13.019 - @atom:17 13.019 - @atom:18 12.011 - @atom:19 12.011 - @atom:20 15.999 - @atom:21 1.008 - @atom:22 15.035 - @atom:23 14.027 - @atom:24 32.06 - @atom:25 32.06 - @atom:26 32.06 - @atom:27 32.06 - @atom:28 1.008 - @atom:29 1.008 - @atom:30 15.035 - @atom:31 14.027 - @atom:32 15.035 - @atom:33 14.027 - @atom:34 15.035 - @atom:35 14.027 - @atom:36 14.007 - @atom:37 12.011 - @atom:38 15.035 - @atom:39 13.019 - @atom:40 12.011 - @atom:41 15.999 - @atom:42 15.035 - @atom:43 14.027 - @atom:44 14.027 - @atom:45 35.453 - @atom:46 12.011 - @atom:47 35.453 - @atom:48 12.011 - @atom:49 35.453 - @atom:50 32.06 - @atom:51 15.999 - @atom:52 15.035 - @atom:53 15.999 - @atom:54 14.007 - @atom:55 12.011 - @atom:56 15.035 - @atom:57 1.0 - @atom:58 4.003 - @atom:59 20.179 - @atom:60 39.948 - @atom:61 83.8 - @atom:62 131.3 - @atom:63 15.999 - @atom:64 1.008 - @atom:65 15.999 - @atom:66 1.008 - @atom:67 1e-30 - @atom:68 15.999 - @atom:69 1.008 - @atom:70 15.999 - @atom:71 1.008 - @atom:72 1e-30 - @atom:73 15.999 - @atom:74 1.008 - @atom:75 1e-30 - @atom:76 15.999 - @atom:77 1.008 - @atom:78 14.007 - @atom:79 1.008 - @atom:80 12.011 - @atom:81 12.011 - @atom:82 12.011 - @atom:83 12.011 - @atom:84 12.011 - @atom:85 1.008 - @atom:86 12.011 - @atom:87 12.011 - @atom:88 12.011 - @atom:89 1.008 - @atom:90 12.011 - @atom:91 1.008 - @atom:92 12.011 - @atom:93 12.011 - @atom:94 12.011 - @atom:95 12.011 - @atom:96 15.999 - @atom:97 1.008 - @atom:98 1.008 - @atom:99 12.011 - @atom:100 12.011 - @atom:101 12.011 - @atom:102 12.011 - @atom:103 12.011 - @atom:104 15.999 - @atom:105 1.008 - @atom:106 18.998 - @atom:107 1.008 - @atom:108 12.011 - @atom:109 15.999 - @atom:110 1.008 - @atom:111 15.999 - @atom:112 1.008 - @atom:113 15.999 - @atom:114 1.008 - @atom:115 12.011 - @atom:116 12.011 - @atom:117 12.011 - @atom:118 1.008 - @atom:119 15.999 - @atom:120 12.011 - @atom:121 15.999 - @atom:122 15.999 - @atom:123 12.011 - @atom:124 12.011 - @atom:125 12.011 - @atom:126 12.011 - @atom:127 1.008 - @atom:128 15.999 - @atom:129 15.999 - @atom:130 1.008 - @atom:131 12.011 - @atom:132 1.008 - @atom:133 12.011 - @atom:134 1.008 - @atom:135 12.011 - @atom:136 1.008 - @atom:137 12.011 - @atom:138 1.008 - @atom:139 12.011 - @atom:140 12.011 - @atom:141 12.011 - @atom:142 32.06 - @atom:143 32.06 - @atom:144 32.06 - @atom:145 32.06 - @atom:146 1.008 - @atom:147 1.008 - @atom:148 12.011 - @atom:149 12.011 - @atom:150 12.011 - @atom:151 12.011 - @atom:152 12.011 - @atom:153 12.011 - @atom:154 12.011 - @atom:155 12.011 - @atom:156 12.011 - @atom:157 12.011 - @atom:158 12.011 - @atom:159 12.011 - @atom:160 12.011 - @atom:161 12.011 - @atom:162 12.011 - @atom:163 12.011 - @atom:164 32.06 - @atom:165 12.011 - @atom:166 12.011 - @atom:167 12.011 - @atom:168 35.453 - @atom:169 12.011 - @atom:170 12.011 - @atom:171 12.011 - @atom:172 12.011 - @atom:173 12.011 - @atom:174 12.011 - @atom:175 12.011 - @atom:176 12.011 - @atom:177 12.011 - @atom:178 15.999 - @atom:179 14.007 - @atom:180 14.007 - @atom:181 14.007 - @atom:182 1.008 - @atom:183 1.008 - @atom:184 12.011 - @atom:185 12.011 - @atom:186 12.011 - @atom:187 12.011 - @atom:188 12.011 - @atom:189 12.011 - @atom:190 15.999 - @atom:191 14.007 - @atom:192 1.008 - @atom:193 14.007 - @atom:194 12.011 - @atom:195 15.999 - @atom:196 1.008 - @atom:197 1.008 - @atom:198 12.011 - @atom:199 12.011 - @atom:200 12.011 - @atom:201 12.011 - @atom:202 12.011 - @atom:203 12.011 - @atom:204 14.007 - @atom:205 12.011 - @atom:206 35.453 - @atom:207 14.007 - @atom:208 12.011 - @atom:209 12.011 - @atom:210 15.999 - @atom:211 15.999 - @atom:212 1.008 - @atom:213 12.011 - @atom:214 15.999 - @atom:215 12.011 - @atom:216 12.011 - @atom:217 12.011 - @atom:218 12.011 - @atom:219 12.011 - @atom:220 15.999 - @atom:221 1.008 - @atom:222 12.011 - @atom:223 15.999 - @atom:224 1.008 - @atom:225 12.011 - @atom:226 12.011 - @atom:227 12.011 - @atom:228 12.011 - @atom:229 14.007 - @atom:230 14.007 - @atom:231 14.007 - @atom:232 1.008 - @atom:233 1.008 - @atom:234 12.011 - @atom:235 12.011 - @atom:236 12.011 - @atom:237 12.011 - @atom:238 12.011 - @atom:239 12.011 - @atom:240 12.011 - @atom:241 12.011 - @atom:242 12.011 - @atom:243 14.007 - @atom:244 1.008 - @atom:245 12.011 - @atom:246 14.007 - @atom:247 1.008 - @atom:248 12.011 - @atom:249 12.011 - @atom:250 12.011 - @atom:251 12.011 - @atom:252 14.007 - @atom:253 1.008 - @atom:254 14.007 - @atom:255 12.011 - @atom:256 14.007 - @atom:257 1.008 - @atom:258 12.011 - @atom:259 1.008 - @atom:260 12.011 - @atom:261 1.008 - @atom:262 14.007 - @atom:263 12.011 - @atom:264 14.007 - @atom:265 12.011 - @atom:266 12.011 - @atom:267 12.011 - @atom:268 1.008 - @atom:269 15.999 - @atom:270 1.008 - @atom:271 15.999 - @atom:272 1.008 - @atom:273 1.008 - @atom:274 12.011 - @atom:275 1.008 - @atom:276 14.007 - @atom:277 12.011 - @atom:278 14.007 - @atom:279 12.011 - @atom:280 12.011 - @atom:281 12.011 - @atom:282 1.008 - @atom:283 15.999 - @atom:284 14.007 - @atom:285 1.008 - @atom:286 1.008 - @atom:287 1.008 - @atom:288 1.008 - @atom:289 14.007 - @atom:290 12.011 - @atom:291 14.007 - @atom:292 12.011 - @atom:293 12.011 - @atom:294 12.011 - @atom:295 14.007 - @atom:296 12.011 - @atom:297 14.007 - @atom:298 1.008 - @atom:299 14.007 - @atom:300 1.008 - @atom:301 1.008 - @atom:302 1.008 - @atom:303 1.008 - @atom:304 14.007 - @atom:305 12.011 - @atom:306 14.007 - @atom:307 12.011 - @atom:308 12.011 - @atom:309 12.011 - @atom:310 1.008 - @atom:311 14.007 - @atom:312 1.008 - @atom:313 15.999 - @atom:314 12.011 - @atom:315 1.008 - @atom:316 12.011 - @atom:317 1.008 - @atom:318 12.011 - @atom:319 1.008 - @atom:320 14.007 - @atom:321 12.011 - @atom:322 14.007 - @atom:323 12.011 - @atom:324 12.011 - @atom:325 12.011 - @atom:326 1.008 - @atom:327 15.999 - @atom:328 1.008 - @atom:329 14.007 - @atom:330 1.008 - @atom:331 1.008 - @atom:332 1.008 - @atom:333 1.008 - @atom:334 12.011 - @atom:335 1.008 - @atom:336 30.974 - @atom:337 15.999 - @atom:338 15.999 - @atom:339 15.035 - @atom:340 12.011 - @atom:341 35.453 - @atom:342 12.011 - @atom:343 18.998 - @atom:344 35.453 - @atom:345 79.904 - @atom:346 126.905 - @atom:347 18.039 - @atom:348 6.941 - @atom:349 22.99 - @atom:350 39.098 - @atom:351 85.468 - @atom:352 132.905 - @atom:353 24.305 - @atom:354 40.08 - @atom:355 87.62 - @atom:356 137.33 - @atom:357 12.011 - @atom:358 1.008 - @atom:359 32.06 - @atom:360 12.011 - @atom:361 1.008 - @atom:362 15.999 - @atom:363 12.011 - @atom:364 1.008 - @atom:365 12.011 - @atom:366 14.007 - @atom:367 12.011 - @atom:368 1.008 - @atom:369 14.007 - @atom:370 1.008 - @atom:371 12.011 - @atom:372 1.008 - @atom:373 12.011 - @atom:374 1.008 - @atom:375 1e-30 - @atom:376 15.999 - @atom:377 1.008 - @atom:378 238.029 - @atom:379 15.999 - @atom:380 15.999 - @atom:381 30.974 - @atom:382 15.999 - @atom:383 15.999 - @atom:384 12.011 - @atom:385 1.008 - @atom:386 30.974 - @atom:387 15.999 - @atom:388 15.999 - @atom:389 12.011 - @atom:390 1.008 - @atom:391 30.974 - @atom:392 15.999 - @atom:393 15.999 - @atom:394 12.011 - @atom:395 1.008 - @atom:396 12.011 - @atom:397 1.008 - @atom:398 12.011 - @atom:399 12.011 - @atom:400 1.008 - @atom:401 12.011 - @atom:402 12.011 - @atom:403 1.008 - @atom:404 12.011 - @atom:405 12.011 - @atom:406 12.011 - @atom:407 15.999 - @atom:408 15.999 - @atom:409 12.011 - @atom:410 1.008 - @atom:411 12.011 - @atom:412 12.011 - @atom:413 12.011 - @atom:414 15.999 - @atom:415 32.06 - @atom:416 15.999 - @atom:417 12.011 - @atom:418 1.008 - @atom:419 14.007 - @atom:420 1.008 - @atom:421 14.007 - @atom:422 1.008 - @atom:423 12.011 - @atom:424 1.008 - @atom:425 12.011 - @atom:426 1.008 - @atom:427 12.011 - @atom:428 1.008 - @atom:429 12.011 - @atom:430 12.011 - @atom:431 12.011 - @atom:432 12.011 - @atom:433 12.011 - @atom:434 32.06 - @atom:435 15.999 - @atom:436 32.06 - @atom:437 32.06 - @atom:438 15.999 - @atom:439 12.011 - @atom:440 12.011 - @atom:441 12.011 - @atom:442 12.011 - @atom:443 12.011 - @atom:444 14.007 - @atom:445 1.008 - @atom:446 12.011 - @atom:447 12.011 - @atom:448 12.011 - @atom:449 12.011 - @atom:450 12.011 - @atom:451 12.011 - @atom:452 14.007 - @atom:453 14.007 - @atom:454 1.008 - @atom:455 12.011 - @atom:456 12.011 - @atom:457 12.011 - @atom:458 12.011 - @atom:459 12.011 - @atom:460 12.011 - @atom:461 14.007 - @atom:462 12.011 - @atom:463 12.011 - @atom:464 12.011 - @atom:465 1.008 - @atom:466 1.008 - @atom:467 1.008 - @atom:468 14.007 - @atom:469 12.011 - @atom:470 1.008 - @atom:471 14.007 - @atom:472 12.011 - @atom:473 12.011 - @atom:474 12.011 - @atom:475 1.008 - @atom:476 1.008 - @atom:477 1.008 - @atom:478 14.007 - @atom:479 12.011 - @atom:480 12.011 - @atom:481 1.008 - @atom:482 1.008 - @atom:483 14.007 - @atom:484 12.011 - @atom:485 12.011 - @atom:486 1.008 - @atom:487 1.008 - @atom:488 1.008 - @atom:489 14.007 - @atom:490 14.007 - @atom:491 12.011 - @atom:492 12.011 - @atom:493 12.011 - @atom:494 1.008 - @atom:495 1.008 - @atom:496 1.008 - @atom:497 1.008 - @atom:498 14.007 - @atom:499 12.011 - @atom:500 14.007 - @atom:501 12.011 - @atom:502 12.011 - @atom:503 1.008 - @atom:504 1.008 - @atom:505 1.008 - @atom:506 1.008 - @atom:507 15.999 - @atom:508 12.011 - @atom:509 12.011 - @atom:510 1.008 - @atom:511 1.008 - @atom:512 15.999 - @atom:513 12.011 - @atom:514 14.007 - @atom:515 12.011 - @atom:516 12.011 - @atom:517 1.008 - @atom:518 1.008 - @atom:519 1.008 - @atom:520 15.999 - @atom:521 14.007 - @atom:522 12.011 - @atom:523 12.011 - @atom:524 12.011 - @atom:525 1.008 - @atom:526 1.008 - @atom:527 1.008 - @atom:528 14.007 - @atom:529 12.011 - @atom:530 12.011 - @atom:531 12.011 - @atom:532 12.011 - @atom:533 12.011 - @atom:534 12.011 - @atom:535 12.011 - @atom:536 12.011 - @atom:537 1.008 - @atom:538 1.008 - @atom:539 1.008 - @atom:540 1.008 - @atom:541 1.008 - @atom:542 1.008 - @atom:543 1.008 - @atom:544 14.007 - @atom:545 12.011 - @atom:546 12.011 - @atom:547 12.011 - @atom:548 12.011 - @atom:549 12.011 - @atom:550 12.011 - @atom:551 12.011 - @atom:552 12.011 - @atom:553 12.011 - @atom:554 1.008 - @atom:555 1.008 - @atom:556 1.008 - @atom:557 1.008 - @atom:558 1.008 - @atom:559 1.008 - @atom:560 1.008 - @atom:561 14.007 - @atom:562 12.011 - @atom:563 14.007 - @atom:564 12.011 - @atom:565 12.011 - @atom:566 12.011 - @atom:567 14.007 - @atom:568 12.011 - @atom:569 14.007 - @atom:570 1.008 - @atom:571 1.008 - @atom:572 1.008 - @atom:573 1.008 - @atom:574 32.06 - @atom:575 12.011 - @atom:576 14.007 - @atom:577 12.011 - @atom:578 12.011 - @atom:579 1.008 - @atom:580 1.008 - @atom:581 1.008 - @atom:582 14.007 - @atom:583 12.011 - @atom:584 1.008 - @atom:585 12.011 - @atom:586 12.011 - @atom:587 14.007 - @atom:588 12.011 - @atom:589 12.011 - @atom:590 12.011 - @atom:591 12.011 - @atom:592 12.011 - @atom:593 12.011 - @atom:594 1.008 - @atom:595 1.008 - @atom:596 1.008 - @atom:597 1.008 - @atom:598 14.007 - @atom:599 12.011 - @atom:600 14.007 - @atom:601 12.011 - @atom:602 12.011 - @atom:603 12.011 - @atom:604 1.008 - @atom:605 1.008 - @atom:606 1.008 - @atom:607 1.008 - @atom:608 12.011 - @atom:609 12.011 - @atom:610 12.011 - @atom:611 12.011 - @atom:612 12.011 - @atom:613 12.011 - @atom:614 12.011 - @atom:615 12.011 - @atom:616 12.011 - @atom:617 12.011 - @atom:618 12.011 - @atom:619 12.011 - @atom:620 12.011 - @atom:621 12.011 - @atom:622 12.011 - @atom:623 32.06 - @atom:624 1.008 - @atom:625 12.011 - @atom:626 12.011 - @atom:627 14.007 - @atom:628 12.011 - @atom:629 12.011 - @atom:630 12.011 - @atom:631 12.011 - @atom:632 12.011 - @atom:633 12.011 - @atom:634 12.011 - @atom:635 12.011 - @atom:636 12.011 - @atom:637 32.06 - @atom:638 227.0 - @atom:639 232.038 - @atom:640 243.0 - @atom:641 12.011 - @atom:642 12.011 - @atom:643 1.008 - @atom:644 138.906 - @atom:645 144.24 - @atom:646 151.96 - @atom:647 157.25 - @atom:648 173.04 - @atom:649 12.011 - @atom:650 35.453 - @atom:651 1.008 - @atom:652 12.011 - @atom:653 12.011 - @atom:654 12.011 - @atom:655 12.011 - @atom:656 1.008 - @atom:657 12.011 - @atom:658 1.008 - @atom:659 12.011 - @atom:660 18.998 - @atom:661 12.011 - @atom:662 18.998 - @atom:663 79.904 - @atom:664 14.027 - @atom:665 12.011 - @atom:666 12.011 - @atom:667 18.998 - @atom:668 12.011 - @atom:669 18.998 - @atom:670 12.011 - @atom:671 79.904 - @atom:672 12.011 - @atom:673 126.905 - @atom:674 12.011 - @atom:675 32.06 - @atom:676 12.011 - @atom:677 12.011 - @atom:678 12.011 - @atom:679 12.011 - @atom:680 12.011 - @atom:681 1.008 - @atom:682 1.008 - @atom:683 12.011 - @atom:684 14.007 - @atom:685 1.008 - @atom:686 1.008 - @atom:687 1.008 - @atom:688 12.011 - @atom:689 12.011 - @atom:690 14.007 - @atom:691 14.007 - @atom:692 14.007 - @atom:693 12.011 - @atom:694 14.007 - @atom:695 12.011 - @atom:696 12.011 - @atom:697 12.011 - @atom:698 12.011 - @atom:699 12.011 - @atom:700 1.008 - @atom:701 14.007 - @atom:702 15.999 - @atom:703 12.011 - @atom:704 1.008 - @atom:705 12.011 - @atom:706 12.011 - @atom:707 12.011 - @atom:708 14.007 - @atom:709 12.011 - @atom:710 12.011 - @atom:711 14.007 - @atom:712 15.999 - @atom:713 12.011 - @atom:714 15.999 - @atom:715 12.011 - @atom:716 12.011 - @atom:717 12.011 - @atom:718 1.008 - @atom:719 1.008 - @atom:720 1.008 - @atom:721 15.999 - @atom:722 30.974 - @atom:723 12.011 - @atom:724 12.011 - @atom:725 1.008 - @atom:726 30.974 - @atom:727 18.998 - @atom:728 14.007 - @atom:729 15.999 - @atom:730 14.007 - @atom:731 14.007 - @atom:732 14.007 - @atom:733 12.011 - @atom:734 12.011 - @atom:735 12.011 - @atom:736 12.011 - @atom:737 12.011 - @atom:738 12.011 - @atom:739 1.008 - @atom:740 1.008 - @atom:741 1.008 - @atom:742 12.011 - @atom:743 12.011 - @atom:744 12.011 - @atom:745 12.011 - @atom:746 12.011 - @atom:747 12.011 - @atom:748 12.011 - @atom:749 12.011 - @atom:750 12.011 - @atom:751 12.011 - @atom:752 12.011 - @atom:753 12.011 - @atom:754 12.011 - @atom:755 12.011 - @atom:756 1.008 - @atom:757 12.011 - @atom:758 12.011 - @atom:759 12.011 - @atom:760 1.008 - @atom:761 12.011 - @atom:762 12.011 - @atom:763 12.011 - @atom:764 15.999 - @atom:765 1.008 - @atom:766 14.007 - @atom:767 14.007 - @atom:768 14.007 - @atom:769 12.011 - @atom:770 14.007 - @atom:771 1.008 - @atom:772 12.011 - @atom:773 12.011 - @atom:774 12.011 - @atom:775 12.011 - @atom:776 12.011 - @atom:777 12.011 - @atom:778 12.011 - @atom:779 12.011 - @atom:780 1.008 - @atom:781 12.011 - @atom:782 12.011 - @atom:783 14.007 - @atom:784 15.999 - @atom:785 1.008 - @atom:786 18.998 - @atom:787 12.011 - @atom:788 1.008 - @atom:789 12.011 - @atom:790 12.011 - @atom:791 12.011 - @atom:792 12.011 - @atom:793 12.011 - @atom:794 12.011 - @atom:795 18.998 - @atom:796 12.011 - @atom:797 1.008 - @atom:798 12.011 - @atom:799 12.011 - @atom:800 35.453 - @atom:801 12.011 - @atom:802 1.008 - @atom:803 12.011 - @atom:804 12.011 - @atom:805 79.904 - @atom:806 12.011 - @atom:807 1.008 - @atom:808 12.011 - @atom:809 12.011 - @atom:810 18.998 - @atom:811 35.453 - @atom:812 79.904 - @atom:813 12.011 - @atom:814 15.999 - @atom:815 12.011 - @atom:816 18.998 - @atom:817 14.007 - @atom:818 12.011 - @atom:819 12.011 - @atom:820 12.011 - @atom:821 12.011 - @atom:822 15.999 - @atom:823 14.007 - @atom:824 1.008 - @atom:825 15.999 - @atom:826 1.008 - @atom:827 12.011 - @atom:828 12.011 - @atom:829 12.011 - @atom:830 12.011 - @atom:831 12.011 - @atom:832 12.011 - @atom:833 12.011 - @atom:834 1e-30 - @atom:835 12.011 - @atom:836 12.011 - @atom:837 12.011 - @atom:838 126.905 - @atom:839 1.008 - @atom:840 14.007 - @atom:841 12.011 - @atom:842 12.011 - @atom:843 14.007 - @atom:844 12.011 - @atom:845 12.011 - @atom:846 15.999 - @atom:847 14.007 - @atom:848 12.011 - @atom:849 12.011 - @atom:850 12.011 - @atom:851 12.011 - @atom:852 1.008 - @atom:853 12.011 - @atom:854 15.999 - @atom:855 1.008 - @atom:856 12.011 - @atom:857 12.011 - @atom:858 12.011 - @atom:859 12.011 - @atom:860 12.011 - @atom:861 12.011 - @atom:862 12.011 - @atom:863 12.011 - @atom:864 12.011 - @atom:865 12.011 - @atom:866 28.086 - @atom:867 28.086 - @atom:868 28.086 - @atom:869 28.086 - @atom:870 1.008 - @atom:871 12.011 - @atom:872 12.011 - @atom:873 12.011 - @atom:874 12.011 - @atom:875 18.998 - @atom:876 35.453 - @atom:877 79.904 - @atom:878 126.905 - @atom:879 6.941 - @atom:880 22.99 - @atom:881 39.098 - @atom:882 85.468 - @atom:883 132.905 - @atom:884 24.305 - @atom:885 40.08 - @atom:886 87.62 - @atom:887 137.33 - @atom:888 12.011 - @atom:889 12.011 - @atom:890 12.011 - @atom:891 12.011 - @atom:892 1.008 - @atom:893 14.007 - @atom:894 12.011 - @atom:895 14.007 - @atom:896 12.011 - @atom:897 12.011 - @atom:898 12.011 - @atom:899 1.008 - @atom:900 12.011 - @atom:901 12.011 - @atom:902 12.011 - @atom:903 12.011 - @atom:904 12.011 - @atom:905 15.999 - @atom:906 12.011 - } #(end of atom masses) - - - # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- - # Each type of atom has a separate ID used for looking up bond parameters - # and a separate ID for looking up 3-body angle interaction parameters - # and a separate ID for looking up 4-body dihedral interaction parameters - # and a separate ID for looking up 4-body improper interaction parameters - # The complete @atom type name includes ALL of these ID numbers. There's - # no need to force the end-user to type the complete name of each atom. - # The "replace" command used below informs moltemplate that the short - # @atom names we have been using abovee are equivalent to the complete - # @atom names used below: - - replace{ @atom:1 @atom:1_b001_a001_d001_i001 } - replace{ @atom:2 @atom:2_b002_a002_d002_i002 } - replace{ @atom:3 @atom:3_b003_a003_d003_i003 } - replace{ @atom:4 @atom:4_b004_a004_d004_i004 } - replace{ @atom:5 @atom:5_b005_a005_d005_i005 } - replace{ @atom:6 @atom:6_b006_a006_d006_i006 } - replace{ @atom:7 @atom:7_b007_a007_d007_i007 } - replace{ @atom:8 @atom:8_b008_a008_d008_i008 } - replace{ @atom:9 @atom:9_b006_a006_d006_i006 } - replace{ @atom:10 @atom:10_b006_a006_d006_i006 } - replace{ @atom:11 @atom:11_b006_a006_d006_i006 } - replace{ @atom:12 @atom:12_b006_a006_d006_i006 } - replace{ @atom:13 @atom:13_b002_a002_d002_i002 } - replace{ @atom:14 @atom:14_b009_a009_d009_i009 } - replace{ @atom:15 @atom:15_b010_a010_d010_i010 } - replace{ @atom:16 @atom:16_b011_a011_d011_i011 } - replace{ @atom:17 @atom:17_b012_a012_d012_i012 } - replace{ @atom:18 @atom:18_b013_a013_d013_i013 } - replace{ @atom:19 @atom:19_b014_a014_d014_i014 } - replace{ @atom:20 @atom:20_b005_a005_d005_i005 } - replace{ @atom:21 @atom:21_b007_a007_d007_i007 } - replace{ @atom:22 @atom:22_b006_a006_d006_i006 } - replace{ @atom:23 @atom:23_b002_a002_d002_i002 } - replace{ @atom:24 @atom:24_b015_a015_d015_i015 } - replace{ @atom:25 @atom:25_b015_a015_d015_i015 } - replace{ @atom:26 @atom:26_b016_a016_d016_i016 } - replace{ @atom:27 @atom:27_b016_a016_d016_i016 } - replace{ @atom:28 @atom:28_b017_a017_d017_i017 } - replace{ @atom:29 @atom:29_b017_a017_d017_i017 } - replace{ @atom:30 @atom:30_b006_a006_d006_i006 } - replace{ @atom:31 @atom:31_b002_a002_d002_i002 } - replace{ @atom:32 @atom:32_b006_a006_d006_i006 } - replace{ @atom:33 @atom:33_b002_a002_d002_i002 } - replace{ @atom:34 @atom:34_b006_a006_d006_i006 } - replace{ @atom:35 @atom:35_b002_a002_d002_i002 } - replace{ @atom:36 @atom:36_b018_a018_d018_i018 } - replace{ @atom:37 @atom:37_b019_a019_d019_i019 } - replace{ @atom:38 @atom:38_b006_a006_d006_i006 } - replace{ @atom:39 @atom:39_b010_a010_d010_i010 } - replace{ @atom:40 @atom:40_b013_a013_d013_i013 } - replace{ @atom:41 @atom:41_b020_a020_d020_i020 } - replace{ @atom:42 @atom:42_b006_a006_d006_i006 } - replace{ @atom:43 @atom:43_b002_a002_d002_i002 } - replace{ @atom:44 @atom:44_b002_a002_d002_i002 } - replace{ @atom:45 @atom:45_b021_a021_d021_i021 } - replace{ @atom:46 @atom:46_b010_a010_d010_i010 } - replace{ @atom:47 @atom:47_b021_a021_d021_i021 } - replace{ @atom:48 @atom:48_b013_a013_d013_i013 } - replace{ @atom:49 @atom:49_b021_a021_d021_i021 } - replace{ @atom:50 @atom:50_b022_a022_d022_i022 } - replace{ @atom:51 @atom:51_b023_a023_d023_i023 } - replace{ @atom:52 @atom:52_b006_a006_d006_i006 } - replace{ @atom:53 @atom:53_b004_a004_d004_i004 } - replace{ @atom:54 @atom:54_b024_a024_d024_i024 } - replace{ @atom:55 @atom:55_b003_a003_d003_i003 } - replace{ @atom:56 @atom:56_b006_a006_d006_i006 } - replace{ @atom:57 @atom:57_b025_a025_d025_i025 } - replace{ @atom:58 @atom:58_b026_a026_d026_i026 } - replace{ @atom:59 @atom:59_b027_a027_d027_i027 } - replace{ @atom:60 @atom:60_b028_a028_d028_i028 } - replace{ @atom:61 @atom:61_b029_a029_d029_i029 } - replace{ @atom:62 @atom:62_b030_a030_d030_i030 } - replace{ @atom:63 @atom:63_b031_a031_d031_i031 } - replace{ @atom:64 @atom:64_b032_a032_d032_i032 } - replace{ @atom:65 @atom:65_b031_a031_d031_i031 } - replace{ @atom:66 @atom:66_b032_a032_d032_i032 } - replace{ @atom:67 @atom:67_b033_a033_d033_i033 } - replace{ @atom:68 @atom:68_b034_a034_d034_i034 } - replace{ @atom:69 @atom:69_b035_a035_d035_i035 } - replace{ @atom:70 @atom:70_b036_a036_d036_i036 } - replace{ @atom:71 @atom:71_b037_a037_d037_i037 } - replace{ @atom:72 @atom:72_b038_a038_d038_i038 } - replace{ @atom:73 @atom:73_b039_a039_d039_i039 } - replace{ @atom:74 @atom:74_b040_a040_d040_i040 } - replace{ @atom:75 @atom:75_b041_a041_d041_i041 } - replace{ @atom:76 @atom:76_b042_a042_d042_i042 } - replace{ @atom:77 @atom:77_b043_a043_d043_i043 } - replace{ @atom:78 @atom:78_b044_a044_d044_i044 } - replace{ @atom:79 @atom:79_b045_a045_d045_i045 } - replace{ @atom:80 @atom:80_b013_a013_d013_i013 } - replace{ @atom:81 @atom:81_b013_a013_d013_i013 } - replace{ @atom:82 @atom:82_b013_a013_d013_i013 } - replace{ @atom:83 @atom:83_b013_a013_d013_i013 } - replace{ @atom:84 @atom:84_b013_a013_d013_i013 } - replace{ @atom:85 @atom:85_b046_a046_d046_i046 } - replace{ @atom:86 @atom:86_b047_a047_d047_i047 } - replace{ @atom:87 @atom:87_b047_a047_d047_i047 } - replace{ @atom:88 @atom:88_b047_a047_d047_i047 } - replace{ @atom:89 @atom:89_b046_a046_d046_i046 } - replace{ @atom:90 @atom:90_b048_a048_d048_i048 } - replace{ @atom:91 @atom:91_b049_a049_d049_i049 } - replace{ @atom:92 @atom:92_b048_a048_d048_i048 } - replace{ @atom:93 @atom:93_b013_a013_d013_i013 } - replace{ @atom:94 @atom:94_b013_a013_d013_i013 } - replace{ @atom:95 @atom:95_b050_a050_d050_i050 } - replace{ @atom:96 @atom:96_b005_a005_d005_i005 } - replace{ @atom:97 @atom:97_b007_a007_d007_i007 } - replace{ @atom:98 @atom:98_b046_a046_d046_i046 } - replace{ @atom:99 @atom:99_b013_a013_d013_i013 } - replace{ @atom:100 @atom:100_b013_a013_d013_i013 } - replace{ @atom:101 @atom:101_b013_a013_d013_i013 } - replace{ @atom:102 @atom:102_b013_a013_d013_i013 } - replace{ @atom:103 @atom:103_b013_a013_d013_i013 } - replace{ @atom:104 @atom:104_b005_a005_d005_i005 } - replace{ @atom:105 @atom:105_b007_a007_d007_i007 } - replace{ @atom:106 @atom:106_b001_a001_d001_i001 } - replace{ @atom:107 @atom:107_b046_a046_d046_i046 } - replace{ @atom:108 @atom:108_b048_a048_d048_i048 } - replace{ @atom:109 @atom:109_b005_a005_d005_i005 } - replace{ @atom:110 @atom:110_b007_a007_d007_i007 } - replace{ @atom:111 @atom:111_b005_a005_d005_i005 } - replace{ @atom:112 @atom:112_b007_a007_d007_i007 } - replace{ @atom:113 @atom:113_b005_a005_d005_i005 } - replace{ @atom:114 @atom:114_b007_a007_d007_i007 } - replace{ @atom:115 @atom:115_b013_a013_d013_i013 } - replace{ @atom:116 @atom:116_b013_a013_d013_i013 } - replace{ @atom:117 @atom:117_b013_a013_d013_i013 } - replace{ @atom:118 @atom:118_b046_a046_d046_i046 } - replace{ @atom:119 @atom:119_b020_a020_d020_i020 } - replace{ @atom:120 @atom:120_b050_a050_d050_i050 } - replace{ @atom:121 @atom:121_b020_a020_d020_i020 } - replace{ @atom:122 @atom:122_b020_a020_d020_i020 } - replace{ @atom:123 @atom:123_b013_a013_d013_i013 } - replace{ @atom:124 @atom:124_b013_a013_d013_i013 } - replace{ @atom:125 @atom:125_b013_a013_d013_i013 } - replace{ @atom:126 @atom:126_b013_a013_d013_i013 } - replace{ @atom:127 @atom:127_b046_a046_d046_i046 } - replace{ @atom:128 @atom:128_b020_a020_d020_i020 } - replace{ @atom:129 @atom:129_b005_a005_d005_i005 } - replace{ @atom:130 @atom:130_b007_a007_d007_i007 } - replace{ @atom:131 @atom:131_b051_a051_d051_i051 } - replace{ @atom:132 @atom:132_b046_a046_d046_i046 } - replace{ @atom:133 @atom:133_b051_a051_d051_i051 } - replace{ @atom:134 @atom:134_b046_a046_d046_i046 } - replace{ @atom:135 @atom:135_b051_a051_d051_i051 } - replace{ @atom:136 @atom:136_b046_a046_d046_i046 } - replace{ @atom:137 @atom:137_b051_a051_d051_i051 } - replace{ @atom:138 @atom:138_b046_a046_d046_i046 } - replace{ @atom:139 @atom:139_b051_a051_d051_i051 } - replace{ @atom:140 @atom:140_b051_a051_d051_i051 } - replace{ @atom:141 @atom:141_b048_a048_d048_i048 } - replace{ @atom:142 @atom:142_b015_a015_d015_i015 } - replace{ @atom:143 @atom:143_b015_a015_d015_i015 } - replace{ @atom:144 @atom:144_b016_a016_d016_i016 } - replace{ @atom:145 @atom:145_b016_a016_d016_i016 } - replace{ @atom:146 @atom:146_b017_a017_d017_i017 } - replace{ @atom:147 @atom:147_b017_a017_d017_i017 } - replace{ @atom:148 @atom:148_b013_a013_d013_i013 } - replace{ @atom:149 @atom:149_b013_a013_d013_i013 } - replace{ @atom:150 @atom:150_b013_a013_d013_i013 } - replace{ @atom:151 @atom:151_b013_a013_d013_i013 } - replace{ @atom:152 @atom:152_b013_a013_d013_i013 } - replace{ @atom:153 @atom:153_b013_a013_d013_i013 } - replace{ @atom:154 @atom:154_b013_a013_d013_i013 } - replace{ @atom:155 @atom:155_b013_a013_d013_i013 } - replace{ @atom:156 @atom:156_b013_a013_d013_i013 } - replace{ @atom:157 @atom:157_b013_a013_d013_i013 } - replace{ @atom:158 @atom:158_b013_a013_d013_i013 } - replace{ @atom:159 @atom:159_b013_a013_d013_i013 } - replace{ @atom:160 @atom:160_b013_a013_d013_i013 } - replace{ @atom:161 @atom:161_b013_a013_d013_i013 } - replace{ @atom:162 @atom:162_b013_a013_d013_i013 } - replace{ @atom:163 @atom:163_b048_a048_d048_i048 } - replace{ @atom:164 @atom:164_b016_a016_d016_i016 } - replace{ @atom:165 @atom:165_b013_a013_d013_i013 } - replace{ @atom:166 @atom:166_b013_a013_d013_i013 } - replace{ @atom:167 @atom:167_b013_a013_d013_i013 } - replace{ @atom:168 @atom:168_b021_a021_d021_i021 } - replace{ @atom:169 @atom:169_b047_a047_d047_i047 } - replace{ @atom:170 @atom:170_b048_a048_d048_i048 } - replace{ @atom:171 @atom:171_b013_a013_d013_i013 } - replace{ @atom:172 @atom:172_b013_a013_d013_i013 } - replace{ @atom:173 @atom:173_b003_a003_d003_i003 } - replace{ @atom:174 @atom:174_b003_a003_d003_i003 } - replace{ @atom:175 @atom:175_b003_a003_d003_i003 } - replace{ @atom:176 @atom:176_b003_a003_d003_i003 } - replace{ @atom:177 @atom:177_b003_a003_d003_i003 } - replace{ @atom:178 @atom:178_b004_a004_d004_i004 } - replace{ @atom:179 @atom:179_b024_a024_d024_i024 } - replace{ @atom:180 @atom:180_b024_a024_d024_i024 } - replace{ @atom:181 @atom:181_b024_a024_d024_i024 } - replace{ @atom:182 @atom:182_b045_a045_d045_i045 } - replace{ @atom:183 @atom:183_b045_a045_d045_i045 } - replace{ @atom:184 @atom:184_b013_a013_d013_i013 } - replace{ @atom:185 @atom:185_b013_a013_d013_i013 } - replace{ @atom:186 @atom:186_b013_a013_d013_i013 } - replace{ @atom:187 @atom:187_b013_a013_d013_i013 } - replace{ @atom:188 @atom:188_b013_a013_d013_i013 } - replace{ @atom:189 @atom:189_b003_a003_d003_i003 } - replace{ @atom:190 @atom:190_b004_a004_d004_i004 } - replace{ @atom:191 @atom:191_b024_a024_d024_i024 } - replace{ @atom:192 @atom:192_b045_a045_d045_i045 } - replace{ @atom:193 @atom:193_b024_a024_d024_i024 } - replace{ @atom:194 @atom:194_b003_a003_d003_i003 } - replace{ @atom:195 @atom:195_b004_a004_d004_i004 } - replace{ @atom:196 @atom:196_b045_a045_d045_i045 } - replace{ @atom:197 @atom:197_b046_a046_d046_i046 } - replace{ @atom:198 @atom:198_b013_a013_d013_i013 } - replace{ @atom:199 @atom:199_b013_a013_d013_i013 } - replace{ @atom:200 @atom:200_b013_a013_d013_i013 } - replace{ @atom:201 @atom:201_b013_a013_d013_i013 } - replace{ @atom:202 @atom:202_b048_a048_d048_i048 } - replace{ @atom:203 @atom:203_b019_a019_d019_i019 } - replace{ @atom:204 @atom:204_b018_a018_d018_i018 } - replace{ @atom:205 @atom:205_b048_a048_d048_i048 } - replace{ @atom:206 @atom:206_b021_a021_d021_i021 } - replace{ @atom:207 @atom:207_b024_a024_d024_i024 } - replace{ @atom:208 @atom:208_b048_a048_d048_i048 } - replace{ @atom:209 @atom:209_b003_a003_d003_i003 } - replace{ @atom:210 @atom:210_b004_a004_d004_i004 } - replace{ @atom:211 @atom:211_b005_a005_d005_i005 } - replace{ @atom:212 @atom:212_b007_a007_d007_i007 } - replace{ @atom:213 @atom:213_b003_a003_d003_i003 } - replace{ @atom:214 @atom:214_b052_a052_d052_i052 } - replace{ @atom:215 @atom:215_b013_a013_d013_i013 } - replace{ @atom:216 @atom:216_b013_a013_d013_i013 } - replace{ @atom:217 @atom:217_b013_a013_d013_i013 } - replace{ @atom:218 @atom:218_b013_a013_d013_i013 } - replace{ @atom:219 @atom:219_b003_a003_d003_i003 } - replace{ @atom:220 @atom:220_b004_a004_d004_i004 } - replace{ @atom:221 @atom:221_b046_a046_d046_i046 } - replace{ @atom:222 @atom:222_b003_a003_d003_i003 } - replace{ @atom:223 @atom:223_b004_a004_d004_i004 } - replace{ @atom:224 @atom:224_b046_a046_d046_i046 } - replace{ @atom:225 @atom:225_b013_a013_d013_i013 } - replace{ @atom:226 @atom:226_b013_a013_d013_i013 } - replace{ @atom:227 @atom:227_b013_a013_d013_i013 } - replace{ @atom:228 @atom:228_b013_a013_d013_i013 } - replace{ @atom:229 @atom:229_b053_a053_d053_i053 } - replace{ @atom:230 @atom:230_b053_a053_d053_i053 } - replace{ @atom:231 @atom:231_b053_a053_d053_i053 } - replace{ @atom:232 @atom:232_b054_a054_d054_i054 } - replace{ @atom:233 @atom:233_b054_a054_d054_i054 } - replace{ @atom:234 @atom:234_b013_a013_d013_i013 } - replace{ @atom:235 @atom:235_b013_a013_d013_i013 } - replace{ @atom:236 @atom:236_b013_a013_d013_i013 } - replace{ @atom:237 @atom:237_b013_a013_d013_i013 } - replace{ @atom:238 @atom:238_b013_a013_d013_i013 } - replace{ @atom:239 @atom:239_b013_a013_d013_i013 } - replace{ @atom:240 @atom:240_b013_a013_d013_i013 } - replace{ @atom:241 @atom:241_b013_a013_d013_i013 } - replace{ @atom:242 @atom:242_b013_a013_d013_i013 } - replace{ @atom:243 @atom:243_b055_a055_d055_i055 } - replace{ @atom:244 @atom:244_b054_a054_d054_i054 } - replace{ @atom:245 @atom:245_b048_a048_d048_i048 } - replace{ @atom:246 @atom:246_b055_a055_d055_i055 } - replace{ @atom:247 @atom:247_b054_a054_d054_i054 } - replace{ @atom:248 @atom:248_b013_a013_d013_i013 } - replace{ @atom:249 @atom:249_b013_a013_d013_i013 } - replace{ @atom:250 @atom:250_b013_a013_d013_i013 } - replace{ @atom:251 @atom:251_b013_a013_d013_i013 } - replace{ @atom:252 @atom:252_b053_a053_d053_i053 } - replace{ @atom:253 @atom:253_b054_a054_d054_i054 } - replace{ @atom:254 @atom:254_b056_a056_d056_i056 } - replace{ @atom:255 @atom:255_b048_a048_d048_i048 } - replace{ @atom:256 @atom:256_b055_a055_d055_i055 } - replace{ @atom:257 @atom:257_b045_a045_d045_i045 } - replace{ @atom:258 @atom:258_b048_a048_d048_i048 } - replace{ @atom:259 @atom:259_b049_a049_d049_i049 } - replace{ @atom:260 @atom:260_b048_a048_d048_i048 } - replace{ @atom:261 @atom:261_b049_a049_d049_i049 } - replace{ @atom:262 @atom:262_b057_a057_d057_i057 } - replace{ @atom:263 @atom:263_b003_a003_d003_i003 } - replace{ @atom:264 @atom:264_b057_a057_d057_i057 } - replace{ @atom:265 @atom:265_b003_a003_d003_i003 } - replace{ @atom:266 @atom:266_b047_a047_d047_i047 } - replace{ @atom:267 @atom:267_b047_a047_d047_i047 } - replace{ @atom:268 @atom:268_b045_a045_d045_i045 } - replace{ @atom:269 @atom:269_b004_a004_d004_i004 } - replace{ @atom:270 @atom:270_b045_a045_d045_i045 } - replace{ @atom:271 @atom:271_b004_a004_d004_i004 } - replace{ @atom:272 @atom:272_b046_a046_d046_i046 } - replace{ @atom:273 @atom:273_b046_a046_d046_i046 } - replace{ @atom:274 @atom:274_b013_a013_d013_i013 } - replace{ @atom:275 @atom:275_b046_a046_d046_i046 } - replace{ @atom:276 @atom:276_b057_a057_d057_i057 } - replace{ @atom:277 @atom:277_b003_a003_d003_i003 } - replace{ @atom:278 @atom:278_b056_a056_d056_i056 } - replace{ @atom:279 @atom:279_b048_a048_d048_i048 } - replace{ @atom:280 @atom:280_b047_a047_d047_i047 } - replace{ @atom:281 @atom:281_b047_a047_d047_i047 } - replace{ @atom:282 @atom:282_b045_a045_d045_i045 } - replace{ @atom:283 @atom:283_b004_a004_d004_i004 } - replace{ @atom:284 @atom:284_b055_a055_d055_i055 } - replace{ @atom:285 @atom:285_b045_a045_d045_i045 } - replace{ @atom:286 @atom:286_b045_a045_d045_i045 } - replace{ @atom:287 @atom:287_b046_a046_d046_i046 } - replace{ @atom:288 @atom:288_b058_a058_d058_i058 } - replace{ @atom:289 @atom:289_b056_a056_d056_i056 } - replace{ @atom:290 @atom:290_b059_a059_d059_i059 } - replace{ @atom:291 @atom:291_b056_a056_d056_i056 } - replace{ @atom:292 @atom:292_b060_a060_d060_i060 } - replace{ @atom:293 @atom:293_b060_a060_d060_i060 } - replace{ @atom:294 @atom:294_b048_a048_d048_i048 } - replace{ @atom:295 @atom:295_b061_a061_d061_i061 } - replace{ @atom:296 @atom:296_b062_a062_d062_i062 } - replace{ @atom:297 @atom:297_b057_a057_d057_i057 } - replace{ @atom:298 @atom:298_b063_a063_d063_i063 } - replace{ @atom:299 @atom:299_b055_a055_d055_i055 } - replace{ @atom:300 @atom:300_b045_a045_d045_i045 } - replace{ @atom:301 @atom:301_b045_a045_d045_i045 } - replace{ @atom:302 @atom:302_b063_a063_d063_i063 } - replace{ @atom:303 @atom:303_b045_a045_d045_i045 } - replace{ @atom:304 @atom:304_b057_a057_d057_i057 } - replace{ @atom:305 @atom:305_b048_a048_d048_i048 } - replace{ @atom:306 @atom:306_b056_a056_d056_i056 } - replace{ @atom:307 @atom:307_b060_a060_d060_i060 } - replace{ @atom:308 @atom:308_b060_a060_d060_i060 } - replace{ @atom:309 @atom:309_b003_a003_d003_i003 } - replace{ @atom:310 @atom:310_b045_a045_d045_i045 } - replace{ @atom:311 @atom:311_b055_a055_d055_i055 } - replace{ @atom:312 @atom:312_b045_a045_d045_i045 } - replace{ @atom:313 @atom:313_b004_a004_d004_i004 } - replace{ @atom:314 @atom:314_b013_a013_d013_i013 } - replace{ @atom:315 @atom:315_b046_a046_d046_i046 } - replace{ @atom:316 @atom:316_b013_a013_d013_i013 } - replace{ @atom:317 @atom:317_b046_a046_d046_i046 } - replace{ @atom:318 @atom:318_b013_a013_d013_i013 } - replace{ @atom:319 @atom:319_b046_a046_d046_i046 } - replace{ @atom:320 @atom:320_b057_a057_d057_i057 } - replace{ @atom:321 @atom:321_b003_a003_d003_i003 } - replace{ @atom:322 @atom:322_b057_a057_d057_i057 } - replace{ @atom:323 @atom:323_b048_a048_d048_i048 } - replace{ @atom:324 @atom:324_b047_a047_d047_i047 } - replace{ @atom:325 @atom:325_b047_a047_d047_i047 } - replace{ @atom:326 @atom:326_b045_a045_d045_i045 } - replace{ @atom:327 @atom:327_b004_a004_d004_i004 } - replace{ @atom:328 @atom:328_b045_a045_d045_i045 } - replace{ @atom:329 @atom:329_b055_a055_d055_i055 } - replace{ @atom:330 @atom:330_b045_a045_d045_i045 } - replace{ @atom:331 @atom:331_b045_a045_d045_i045 } - replace{ @atom:332 @atom:332_b049_a049_d049_i049 } - replace{ @atom:333 @atom:333_b058_a058_d058_i058 } - replace{ @atom:334 @atom:334_b013_a013_d013_i013 } - replace{ @atom:335 @atom:335_b046_a046_d046_i046 } - replace{ @atom:336 @atom:336_b064_a064_d064_i064 } - replace{ @atom:337 @atom:337_b052_a052_d052_i052 } - replace{ @atom:338 @atom:338_b020_a020_d020_i020 } - replace{ @atom:339 @atom:339_b013_a013_d013_i013 } - replace{ @atom:340 @atom:340_b047_a047_d047_i047 } - replace{ @atom:341 @atom:341_b021_a021_d021_i021 } - replace{ @atom:342 @atom:342_b047_a047_d047_i047 } - replace{ @atom:343 @atom:343_b001_a001_d001_i001 } - replace{ @atom:344 @atom:344_b021_a021_d021_i021 } - replace{ @atom:345 @atom:345_b065_a065_d065_i065 } - replace{ @atom:346 @atom:346_b066_a066_d066_i066 } - replace{ @atom:347 @atom:347_b067_a067_d067_i067 } - replace{ @atom:348 @atom:348_b068_a068_d068_i068 } - replace{ @atom:349 @atom:349_b069_a069_d069_i069 } - replace{ @atom:350 @atom:350_b070_a070_d070_i070 } - replace{ @atom:351 @atom:351_b071_a071_d071_i071 } - replace{ @atom:352 @atom:352_b072_a072_d072_i072 } - replace{ @atom:353 @atom:353_b073_a073_d073_i073 } - replace{ @atom:354 @atom:354_b074_a074_d074_i074 } - replace{ @atom:355 @atom:355_b075_a075_d075_i075 } - replace{ @atom:356 @atom:356_b076_a076_d076_i076 } - replace{ @atom:357 @atom:357_b006_a006_d006_i006 } - replace{ @atom:358 @atom:358_b046_a046_d046_i046 } - replace{ @atom:359 @atom:359_b015_a015_d015_i015 } - replace{ @atom:360 @atom:360_b006_a006_d006_i006 } - replace{ @atom:361 @atom:361_b046_a046_d046_i046 } - replace{ @atom:362 @atom:362_b005_a005_d005_i005 } - replace{ @atom:363 @atom:363_b013_a013_d013_i013 } - replace{ @atom:364 @atom:364_b046_a046_d046_i046 } - replace{ @atom:365 @atom:365_b019_a019_d019_i019 } - replace{ @atom:366 @atom:366_b018_a018_d018_i018 } - replace{ @atom:367 @atom:367_b006_a006_d006_i006 } - replace{ @atom:368 @atom:368_b046_a046_d046_i046 } - replace{ @atom:369 @atom:369_b053_a053_d053_i053 } - replace{ @atom:370 @atom:370_b045_a045_d045_i045 } - replace{ @atom:371 @atom:371_b006_a006_d006_i006 } - replace{ @atom:372 @atom:372_b046_a046_d046_i046 } - replace{ @atom:373 @atom:373_b013_a013_d013_i013 } - replace{ @atom:374 @atom:374_b046_a046_d046_i046 } - replace{ @atom:375 @atom:375_b033_a033_d033_i033 } - replace{ @atom:376 @atom:376_b005_a005_d005_i005 } - replace{ @atom:377 @atom:377_b007_a007_d007_i007 } - replace{ @atom:378 @atom:378_b077_a077_d077_i077 } - replace{ @atom:379 @atom:379_b078_a078_d078_i078 } - replace{ @atom:380 @atom:380_b020_a020_d020_i020 } - replace{ @atom:381 @atom:381_b064_a064_d064_i064 } - replace{ @atom:382 @atom:382_b052_a052_d052_i052 } - replace{ @atom:383 @atom:383_b020_a020_d020_i020 } - replace{ @atom:384 @atom:384_b013_a013_d013_i013 } - replace{ @atom:385 @atom:385_b046_a046_d046_i046 } - replace{ @atom:386 @atom:386_b064_a064_d064_i064 } - replace{ @atom:387 @atom:387_b052_a052_d052_i052 } - replace{ @atom:388 @atom:388_b020_a020_d020_i020 } - replace{ @atom:389 @atom:389_b013_a013_d013_i013 } - replace{ @atom:390 @atom:390_b046_a046_d046_i046 } - replace{ @atom:391 @atom:391_b064_a064_d064_i064 } - replace{ @atom:392 @atom:392_b052_a052_d052_i052 } - replace{ @atom:393 @atom:393_b020_a020_d020_i020 } - replace{ @atom:394 @atom:394_b013_a013_d013_i013 } - replace{ @atom:395 @atom:395_b046_a046_d046_i046 } - replace{ @atom:396 @atom:396_b013_a013_d013_i013 } - replace{ @atom:397 @atom:397_b046_a046_d046_i046 } - replace{ @atom:398 @atom:398_b048_a048_d048_i048 } - replace{ @atom:399 @atom:399_b013_a013_d013_i013 } - replace{ @atom:400 @atom:400_b046_a046_d046_i046 } - replace{ @atom:401 @atom:401_b048_a048_d048_i048 } - replace{ @atom:402 @atom:402_b013_a013_d013_i013 } - replace{ @atom:403 @atom:403_b046_a046_d046_i046 } - replace{ @atom:404 @atom:404_b048_a048_d048_i048 } - replace{ @atom:405 @atom:405_b013_a013_d013_i013 } - replace{ @atom:406 @atom:406_b003_a003_d003_i003 } - replace{ @atom:407 @atom:407_b004_a004_d004_i004 } - replace{ @atom:408 @atom:408_b020_a020_d020_i020 } - replace{ @atom:409 @atom:409_b013_a013_d013_i013 } - replace{ @atom:410 @atom:410_b046_a046_d046_i046 } - replace{ @atom:411 @atom:411_b003_a003_d003_i003 } - replace{ @atom:412 @atom:412_b003_a003_d003_i003 } - replace{ @atom:413 @atom:413_b048_a048_d048_i048 } - replace{ @atom:414 @atom:414_b020_a020_d020_i020 } - replace{ @atom:415 @atom:415_b079_a079_d079_i079 } - replace{ @atom:416 @atom:416_b023_a023_d023_i023 } - replace{ @atom:417 @atom:417_b013_a013_d013_i013 } - replace{ @atom:418 @atom:418_b046_a046_d046_i046 } - replace{ @atom:419 @atom:419_b024_a024_d024_i024 } - replace{ @atom:420 @atom:420_b045_a045_d045_i045 } - replace{ @atom:421 @atom:421_b024_a024_d024_i024 } - replace{ @atom:422 @atom:422_b045_a045_d045_i045 } - replace{ @atom:423 @atom:423_b013_a013_d013_i013 } - replace{ @atom:424 @atom:424_b046_a046_d046_i046 } - replace{ @atom:425 @atom:425_b013_a013_d013_i013 } - replace{ @atom:426 @atom:426_b046_a046_d046_i046 } - replace{ @atom:427 @atom:427_b013_a013_d013_i013 } - replace{ @atom:428 @atom:428_b046_a046_d046_i046 } - replace{ @atom:429 @atom:429_b048_a048_d048_i048 } - replace{ @atom:430 @atom:430_b048_a048_d048_i048 } - replace{ @atom:431 @atom:431_b013_a013_d013_i013 } - replace{ @atom:432 @atom:432_b013_a013_d013_i013 } - replace{ @atom:433 @atom:433_b013_a013_d013_i013 } - replace{ @atom:434 @atom:434_b079_a079_d079_i079 } - replace{ @atom:435 @atom:435_b023_a023_d023_i023 } - replace{ @atom:436 @atom:436_b022_a022_d022_i022 } - replace{ @atom:437 @atom:437_b022_a022_d022_i022 } - replace{ @atom:438 @atom:438_b023_a023_d023_i023 } - replace{ @atom:439 @atom:439_b013_a013_d013_i013 } - replace{ @atom:440 @atom:440_b013_a013_d013_i013 } - replace{ @atom:441 @atom:441_b080_a080_d080_i080 } - replace{ @atom:442 @atom:442_b060_a060_d060_i060 } - replace{ @atom:443 @atom:443_b081_a081_d081_i081 } - replace{ @atom:444 @atom:444_b057_a057_d057_i057 } - replace{ @atom:445 @atom:445_b045_a045_d045_i045 } - replace{ @atom:446 @atom:446_b013_a013_d013_i013 } - replace{ @atom:447 @atom:447_b082_a082_d082_i082 } - replace{ @atom:448 @atom:448_b083_a083_d083_i083 } - replace{ @atom:449 @atom:449_b084_a084_d084_i084 } - replace{ @atom:450 @atom:450_b082_a082_d082_i082 } - replace{ @atom:451 @atom:451_b085_a085_d085_i085 } - replace{ @atom:452 @atom:452_b061_a061_d061_i061 } - replace{ @atom:453 @atom:453_b057_a057_d057_i057 } - replace{ @atom:454 @atom:454_b045_a045_d045_i045 } - replace{ @atom:455 @atom:455_b084_a084_d084_i084 } - replace{ @atom:456 @atom:456_b013_a013_d013_i013 } - replace{ @atom:457 @atom:457_b013_a013_d013_i013 } - replace{ @atom:458 @atom:458_b047_a047_d047_i047 } - replace{ @atom:459 @atom:459_b047_a047_d047_i047 } - replace{ @atom:460 @atom:460_b086_a086_d086_i086 } - replace{ @atom:461 @atom:461_b056_a056_d056_i056 } - replace{ @atom:462 @atom:462_b048_a048_d048_i048 } - replace{ @atom:463 @atom:463_b048_a048_d048_i048 } - replace{ @atom:464 @atom:464_b048_a048_d048_i048 } - replace{ @atom:465 @atom:465_b049_a049_d049_i049 } - replace{ @atom:466 @atom:466_b049_a049_d049_i049 } - replace{ @atom:467 @atom:467_b049_a049_d049_i049 } - replace{ @atom:468 @atom:468_b056_a056_d056_i056 } - replace{ @atom:469 @atom:469_b048_a048_d048_i048 } - replace{ @atom:470 @atom:470_b049_a049_d049_i049 } - replace{ @atom:471 @atom:471_b056_a056_d056_i056 } - replace{ @atom:472 @atom:472_b059_a059_d059_i059 } - replace{ @atom:473 @atom:473_b048_a048_d048_i048 } - replace{ @atom:474 @atom:474_b048_a048_d048_i048 } - replace{ @atom:475 @atom:475_b049_a049_d049_i049 } - replace{ @atom:476 @atom:476_b049_a049_d049_i049 } - replace{ @atom:477 @atom:477_b049_a049_d049_i049 } - replace{ @atom:478 @atom:478_b056_a056_d056_i056 } - replace{ @atom:479 @atom:479_b048_a048_d048_i048 } - replace{ @atom:480 @atom:480_b048_a048_d048_i048 } - replace{ @atom:481 @atom:481_b049_a049_d049_i049 } - replace{ @atom:482 @atom:482_b049_a049_d049_i049 } - replace{ @atom:483 @atom:483_b057_a057_d057_i057 } - replace{ @atom:484 @atom:484_b084_a084_d084_i084 } - replace{ @atom:485 @atom:485_b087_a087_d087_i087 } - replace{ @atom:486 @atom:486_b045_a045_d045_i045 } - replace{ @atom:487 @atom:487_b049_a049_d049_i049 } - replace{ @atom:488 @atom:488_b049_a049_d049_i049 } - replace{ @atom:489 @atom:489_b057_a057_d057_i057 } - replace{ @atom:490 @atom:490_b061_a061_d061_i061 } - replace{ @atom:491 @atom:491_b088_a088_d088_i088 } - replace{ @atom:492 @atom:492_b087_a087_d087_i087 } - replace{ @atom:493 @atom:493_b084_a084_d084_i084 } - replace{ @atom:494 @atom:494_b045_a045_d045_i045 } - replace{ @atom:495 @atom:495_b049_a049_d049_i049 } - replace{ @atom:496 @atom:496_b049_a049_d049_i049 } - replace{ @atom:497 @atom:497_b049_a049_d049_i049 } - replace{ @atom:498 @atom:498_b057_a057_d057_i057 } - replace{ @atom:499 @atom:499_b082_a082_d082_i082 } - replace{ @atom:500 @atom:500_b061_a061_d061_i061 } - replace{ @atom:501 @atom:501_b083_a083_d083_i083 } - replace{ @atom:502 @atom:502_b084_a084_d084_i084 } - replace{ @atom:503 @atom:503_b045_a045_d045_i045 } - replace{ @atom:504 @atom:504_b049_a049_d049_i049 } - replace{ @atom:505 @atom:505_b049_a049_d049_i049 } - replace{ @atom:506 @atom:506_b049_a049_d049_i049 } - replace{ @atom:507 @atom:507_b020_a020_d020_i020 } - replace{ @atom:508 @atom:508_b084_a084_d084_i084 } - replace{ @atom:509 @atom:509_b087_a087_d087_i087 } - replace{ @atom:510 @atom:510_b049_a049_d049_i049 } - replace{ @atom:511 @atom:511_b049_a049_d049_i049 } - replace{ @atom:512 @atom:512_b020_a020_d020_i020 } - replace{ @atom:513 @atom:513_b082_a082_d082_i082 } - replace{ @atom:514 @atom:514_b061_a061_d061_i061 } - replace{ @atom:515 @atom:515_b083_a083_d083_i083 } - replace{ @atom:516 @atom:516_b084_a084_d084_i084 } - replace{ @atom:517 @atom:517_b049_a049_d049_i049 } - replace{ @atom:518 @atom:518_b049_a049_d049_i049 } - replace{ @atom:519 @atom:519_b049_a049_d049_i049 } - replace{ @atom:520 @atom:520_b020_a020_d020_i020 } - replace{ @atom:521 @atom:521_b061_a061_d061_i061 } - replace{ @atom:522 @atom:522_b088_a088_d088_i088 } - replace{ @atom:523 @atom:523_b087_a087_d087_i087 } - replace{ @atom:524 @atom:524_b084_a084_d084_i084 } - replace{ @atom:525 @atom:525_b049_a049_d049_i049 } - replace{ @atom:526 @atom:526_b049_a049_d049_i049 } - replace{ @atom:527 @atom:527_b049_a049_d049_i049 } - replace{ @atom:528 @atom:528_b057_a057_d057_i057 } - replace{ @atom:529 @atom:529_b084_a084_d084_i084 } - replace{ @atom:530 @atom:530_b087_a087_d087_i087 } - replace{ @atom:531 @atom:531_b048_a048_d048_i048 } - replace{ @atom:532 @atom:532_b048_a048_d048_i048 } - replace{ @atom:533 @atom:533_b048_a048_d048_i048 } - replace{ @atom:534 @atom:534_b048_a048_d048_i048 } - replace{ @atom:535 @atom:535_b081_a081_d081_i081 } - replace{ @atom:536 @atom:536_b060_a060_d060_i060 } - replace{ @atom:537 @atom:537_b045_a045_d045_i045 } - replace{ @atom:538 @atom:538_b049_a049_d049_i049 } - replace{ @atom:539 @atom:539_b049_a049_d049_i049 } - replace{ @atom:540 @atom:540_b049_a049_d049_i049 } - replace{ @atom:541 @atom:541_b049_a049_d049_i049 } - replace{ @atom:542 @atom:542_b049_a049_d049_i049 } - replace{ @atom:543 @atom:543_b049_a049_d049_i049 } - replace{ @atom:544 @atom:544_b056_a056_d056_i056 } - replace{ @atom:545 @atom:545_b048_a048_d048_i048 } - replace{ @atom:546 @atom:546_b048_a048_d048_i048 } - replace{ @atom:547 @atom:547_b048_a048_d048_i048 } - replace{ @atom:548 @atom:548_b048_a048_d048_i048 } - replace{ @atom:549 @atom:549_b048_a048_d048_i048 } - replace{ @atom:550 @atom:550_b048_a048_d048_i048 } - replace{ @atom:551 @atom:551_b048_a048_d048_i048 } - replace{ @atom:552 @atom:552_b048_a048_d048_i048 } - replace{ @atom:553 @atom:553_b048_a048_d048_i048 } - replace{ @atom:554 @atom:554_b049_a049_d049_i049 } - replace{ @atom:555 @atom:555_b049_a049_d049_i049 } - replace{ @atom:556 @atom:556_b049_a049_d049_i049 } - replace{ @atom:557 @atom:557_b049_a049_d049_i049 } - replace{ @atom:558 @atom:558_b049_a049_d049_i049 } - replace{ @atom:559 @atom:559_b049_a049_d049_i049 } - replace{ @atom:560 @atom:560_b049_a049_d049_i049 } - replace{ @atom:561 @atom:561_b056_a056_d056_i056 } - replace{ @atom:562 @atom:562_b059_a059_d059_i059 } - replace{ @atom:563 @atom:563_b056_a056_d056_i056 } - replace{ @atom:564 @atom:564_b060_a060_d060_i060 } - replace{ @atom:565 @atom:565_b060_a060_d060_i060 } - replace{ @atom:566 @atom:566_b048_a048_d048_i048 } - replace{ @atom:567 @atom:567_b061_a061_d061_i061 } - replace{ @atom:568 @atom:568_b062_a062_d062_i062 } - replace{ @atom:569 @atom:569_b057_a057_d057_i057 } - replace{ @atom:570 @atom:570_b049_a049_d049_i049 } - replace{ @atom:571 @atom:571_b049_a049_d049_i049 } - replace{ @atom:572 @atom:572_b049_a049_d049_i049 } - replace{ @atom:573 @atom:573_b045_a045_d045_i045 } - replace{ @atom:574 @atom:574_b016_a016_d016_i016 } - replace{ @atom:575 @atom:575_b082_a082_d082_i082 } - replace{ @atom:576 @atom:576_b061_a061_d061_i061 } - replace{ @atom:577 @atom:577_b083_a083_d083_i083 } - replace{ @atom:578 @atom:578_b084_a084_d084_i084 } - replace{ @atom:579 @atom:579_b049_a049_d049_i049 } - replace{ @atom:580 @atom:580_b049_a049_d049_i049 } - replace{ @atom:581 @atom:581_b049_a049_d049_i049 } - replace{ @atom:582 @atom:582_b056_a056_d056_i056 } - replace{ @atom:583 @atom:583_b059_a059_d059_i059 } - replace{ @atom:584 @atom:584_b049_a049_d049_i049 } - replace{ @atom:585 @atom:585_b048_a048_d048_i048 } - replace{ @atom:586 @atom:586_b013_a013_d013_i013 } - replace{ @atom:587 @atom:587_b056_a056_d056_i056 } - replace{ @atom:588 @atom:588_b048_a048_d048_i048 } - replace{ @atom:589 @atom:589_b048_a048_d048_i048 } - replace{ @atom:590 @atom:590_b048_a048_d048_i048 } - replace{ @atom:591 @atom:591_b048_a048_d048_i048 } - replace{ @atom:592 @atom:592_b048_a048_d048_i048 } - replace{ @atom:593 @atom:593_b048_a048_d048_i048 } - replace{ @atom:594 @atom:594_b049_a049_d049_i049 } - replace{ @atom:595 @atom:595_b049_a049_d049_i049 } - replace{ @atom:596 @atom:596_b049_a049_d049_i049 } - replace{ @atom:597 @atom:597_b049_a049_d049_i049 } - replace{ @atom:598 @atom:598_b057_a057_d057_i057 } - replace{ @atom:599 @atom:599_b082_a082_d082_i082 } - replace{ @atom:600 @atom:600_b061_a061_d061_i061 } - replace{ @atom:601 @atom:601_b083_a083_d083_i083 } - replace{ @atom:602 @atom:602_b084_a084_d084_i084 } - replace{ @atom:603 @atom:603_b013_a013_d013_i013 } - replace{ @atom:604 @atom:604_b049_a049_d049_i049 } - replace{ @atom:605 @atom:605_b049_a049_d049_i049 } - replace{ @atom:606 @atom:606_b049_a049_d049_i049 } - replace{ @atom:607 @atom:607_b046_a046_d046_i046 } - replace{ @atom:608 @atom:608_b013_a013_d013_i013 } - replace{ @atom:609 @atom:609_b013_a013_d013_i013 } - replace{ @atom:610 @atom:610_b013_a013_d013_i013 } - replace{ @atom:611 @atom:611_b013_a013_d013_i013 } - replace{ @atom:612 @atom:612_b013_a013_d013_i013 } - replace{ @atom:613 @atom:613_b013_a013_d013_i013 } - replace{ @atom:614 @atom:614_b013_a013_d013_i013 } - replace{ @atom:615 @atom:615_b013_a013_d013_i013 } - replace{ @atom:616 @atom:616_b013_a013_d013_i013 } - replace{ @atom:617 @atom:617_b013_a013_d013_i013 } - replace{ @atom:618 @atom:618_b013_a013_d013_i013 } - replace{ @atom:619 @atom:619_b013_a013_d013_i013 } - replace{ @atom:620 @atom:620_b013_a013_d013_i013 } - replace{ @atom:621 @atom:621_b013_a013_d013_i013 } - replace{ @atom:622 @atom:622_b013_a013_d013_i013 } - replace{ @atom:623 @atom:623_b015_a015_d015_i015 } - replace{ @atom:624 @atom:624_b017_a017_d017_i017 } - replace{ @atom:625 @atom:625_b048_a048_d048_i048 } - replace{ @atom:626 @atom:626_b089_a089_d089_i089 } - replace{ @atom:627 @atom:627_b090_a090_d090_i090 } - replace{ @atom:628 @atom:628_b091_a091_d091_i091 } - replace{ @atom:629 @atom:629_b091_a091_d091_i091 } - replace{ @atom:630 @atom:630_b013_a013_d013_i013 } - replace{ @atom:631 @atom:631_b086_a086_d086_i086 } - replace{ @atom:632 @atom:632_b086_a086_d086_i086 } - replace{ @atom:633 @atom:633_b086_a086_d086_i086 } - replace{ @atom:634 @atom:634_b086_a086_d086_i086 } - replace{ @atom:635 @atom:635_b086_a086_d086_i086 } - replace{ @atom:636 @atom:636_b086_a086_d086_i086 } - replace{ @atom:637 @atom:637_b016_a016_d016_i016 } - replace{ @atom:638 @atom:638_b092_a092_d092_i092 } - replace{ @atom:639 @atom:639_b093_a093_d093_i093 } - replace{ @atom:640 @atom:640_b094_a094_d094_i094 } - replace{ @atom:641 @atom:641_b095_a095_d095_i095 } - replace{ @atom:642 @atom:642_b013_a013_d013_i013 } - replace{ @atom:643 @atom:643_b046_a046_d046_i046 } - replace{ @atom:644 @atom:644_b096_a096_d096_i096 } - replace{ @atom:645 @atom:645_b097_a097_d097_i097 } - replace{ @atom:646 @atom:646_b098_a098_d098_i098 } - replace{ @atom:647 @atom:647_b099_a099_d099_i099 } - replace{ @atom:648 @atom:648_b100_a100_d100_i100 } - replace{ @atom:649 @atom:649_b047_a047_d047_i047 } - replace{ @atom:650 @atom:650_b021_a021_d021_i021 } - replace{ @atom:651 @atom:651_b046_a046_d046_i046 } - replace{ @atom:652 @atom:652_b091_a091_d091_i091 } - replace{ @atom:653 @atom:653_b091_a091_d091_i091 } - replace{ @atom:654 @atom:654_b091_a091_d091_i091 } - replace{ @atom:655 @atom:655_b048_a048_d048_i048 } - replace{ @atom:656 @atom:656_b049_a049_d049_i049 } - replace{ @atom:657 @atom:657_b048_a048_d048_i048 } - replace{ @atom:658 @atom:658_b049_a049_d049_i049 } - replace{ @atom:659 @atom:659_b048_a048_d048_i048 } - replace{ @atom:660 @atom:660_b001_a001_d001_i001 } - replace{ @atom:661 @atom:661_b048_a048_d048_i048 } - replace{ @atom:662 @atom:662_b001_a001_d001_i001 } - replace{ @atom:663 @atom:663_b065_a065_d065_i065 } - replace{ @atom:664 @atom:664_b002_a002_d002_i002 } - replace{ @atom:665 @atom:665_b048_a048_d048_i048 } - replace{ @atom:666 @atom:666_b013_a013_d013_i013 } - replace{ @atom:667 @atom:667_b001_a001_d001_i001 } - replace{ @atom:668 @atom:668_b048_a048_d048_i048 } - replace{ @atom:669 @atom:669_b001_a001_d001_i001 } - replace{ @atom:670 @atom:670_b048_a048_d048_i048 } - replace{ @atom:671 @atom:671_b065_a065_d065_i065 } - replace{ @atom:672 @atom:672_b048_a048_d048_i048 } - replace{ @atom:673 @atom:673_b066_a066_d066_i066 } - replace{ @atom:674 @atom:674_b091_a091_d091_i091 } - replace{ @atom:675 @atom:675_b015_a015_d015_i015 } - replace{ @atom:676 @atom:676_b048_a048_d048_i048 } - replace{ @atom:677 @atom:677_b048_a048_d048_i048 } - replace{ @atom:678 @atom:678_b048_a048_d048_i048 } - replace{ @atom:679 @atom:679_b048_a048_d048_i048 } - replace{ @atom:680 @atom:680_b048_a048_d048_i048 } - replace{ @atom:681 @atom:681_b049_a049_d049_i049 } - replace{ @atom:682 @atom:682_b049_a049_d049_i049 } - replace{ @atom:683 @atom:683_b048_a048_d048_i048 } - replace{ @atom:684 @atom:684_b055_a055_d055_i055 } - replace{ @atom:685 @atom:685_b045_a045_d045_i045 } - replace{ @atom:686 @atom:686_b045_a045_d045_i045 } - replace{ @atom:687 @atom:687_b049_a049_d049_i049 } - replace{ @atom:688 @atom:688_b013_a013_d013_i013 } - replace{ @atom:689 @atom:689_b013_a013_d013_i013 } - replace{ @atom:690 @atom:690_b101_a101_d101_i101 } - replace{ @atom:691 @atom:691_b056_a056_d056_i056 } - replace{ @atom:692 @atom:692_b101_a101_d101_i101 } - replace{ @atom:693 @atom:693_b048_a048_d048_i048 } - replace{ @atom:694 @atom:694_b018_a018_d018_i018 } - replace{ @atom:695 @atom:695_b019_a019_d019_i019 } - replace{ @atom:696 @atom:696_b013_a013_d013_i013 } - replace{ @atom:697 @atom:697_b013_a013_d013_i013 } - replace{ @atom:698 @atom:698_b013_a013_d013_i013 } - replace{ @atom:699 @atom:699_b013_a013_d013_i013 } - replace{ @atom:700 @atom:700_b046_a046_d046_i046 } - replace{ @atom:701 @atom:701_b102_a102_d102_i102 } - replace{ @atom:702 @atom:702_b103_a103_d103_i103 } - replace{ @atom:703 @atom:703_b013_a013_d013_i013 } - replace{ @atom:704 @atom:704_b046_a046_d046_i046 } - replace{ @atom:705 @atom:705_b013_a013_d013_i013 } - replace{ @atom:706 @atom:706_b013_a013_d013_i013 } - replace{ @atom:707 @atom:707_b013_a013_d013_i013 } - replace{ @atom:708 @atom:708_b102_a102_d102_i102 } - replace{ @atom:709 @atom:709_b048_a048_d048_i048 } - replace{ @atom:710 @atom:710_b013_a013_d013_i013 } - replace{ @atom:711 @atom:711_b056_a056_d056_i056 } - replace{ @atom:712 @atom:712_b004_a004_d004_i004 } - replace{ @atom:713 @atom:713_b003_a003_d003_i003 } - replace{ @atom:714 @atom:714_b020_a020_d020_i020 } - replace{ @atom:715 @atom:715_b013_a013_d013_i013 } - replace{ @atom:716 @atom:716_b013_a013_d013_i013 } - replace{ @atom:717 @atom:717_b013_a013_d013_i013 } - replace{ @atom:718 @atom:718_b046_a046_d046_i046 } - replace{ @atom:719 @atom:719_b046_a046_d046_i046 } - replace{ @atom:720 @atom:720_b046_a046_d046_i046 } - replace{ @atom:721 @atom:721_b020_a020_d020_i020 } - replace{ @atom:722 @atom:722_b104_a104_d104_i104 } - replace{ @atom:723 @atom:723_b013_a013_d013_i013 } - replace{ @atom:724 @atom:724_b013_a013_d013_i013 } - replace{ @atom:725 @atom:725_b046_a046_d046_i046 } - replace{ @atom:726 @atom:726_b064_a064_d064_i064 } - replace{ @atom:727 @atom:727_b001_a001_d001_i001 } - replace{ @atom:728 @atom:728_b024_a024_d024_i024 } - replace{ @atom:729 @atom:729_b004_a004_d004_i004 } - replace{ @atom:730 @atom:730_b044_a044_d044_i044 } - replace{ @atom:731 @atom:731_b044_a044_d044_i044 } - replace{ @atom:732 @atom:732_b044_a044_d044_i044 } - replace{ @atom:733 @atom:733_b013_a013_d013_i013 } - replace{ @atom:734 @atom:734_b013_a013_d013_i013 } - replace{ @atom:735 @atom:735_b013_a013_d013_i013 } - replace{ @atom:736 @atom:736_b013_a013_d013_i013 } - replace{ @atom:737 @atom:737_b013_a013_d013_i013 } - replace{ @atom:738 @atom:738_b013_a013_d013_i013 } - replace{ @atom:739 @atom:739_b045_a045_d045_i045 } - replace{ @atom:740 @atom:740_b045_a045_d045_i045 } - replace{ @atom:741 @atom:741_b046_a046_d046_i046 } - replace{ @atom:742 @atom:742_b013_a013_d013_i013 } - replace{ @atom:743 @atom:743_b013_a013_d013_i013 } - replace{ @atom:744 @atom:744_b013_a013_d013_i013 } - replace{ @atom:745 @atom:745_b013_a013_d013_i013 } - replace{ @atom:746 @atom:746_b048_a048_d048_i048 } - replace{ @atom:747 @atom:747_b048_a048_d048_i048 } - replace{ @atom:748 @atom:748_b048_a048_d048_i048 } - replace{ @atom:749 @atom:749_b013_a013_d013_i013 } - replace{ @atom:750 @atom:750_b013_a013_d013_i013 } - replace{ @atom:751 @atom:751_b013_a013_d013_i013 } - replace{ @atom:752 @atom:752_b013_a013_d013_i013 } - replace{ @atom:753 @atom:753_b013_a013_d013_i013 } - replace{ @atom:754 @atom:754_b013_a013_d013_i013 } - replace{ @atom:755 @atom:755_b019_a019_d019_i019 } - replace{ @atom:756 @atom:756_b046_a046_d046_i046 } - replace{ @atom:757 @atom:757_b019_a019_d019_i019 } - replace{ @atom:758 @atom:758_b019_a019_d019_i019 } - replace{ @atom:759 @atom:759_b019_a019_d019_i019 } - replace{ @atom:760 @atom:760_b046_a046_d046_i046 } - replace{ @atom:761 @atom:761_b051_a051_d051_i051 } - replace{ @atom:762 @atom:762_b051_a051_d051_i051 } - replace{ @atom:763 @atom:763_b051_a051_d051_i051 } - replace{ @atom:764 @atom:764_b005_a005_d005_i005 } - replace{ @atom:765 @atom:765_b007_a007_d007_i007 } - replace{ @atom:766 @atom:766_b105_a105_d105_i105 } - replace{ @atom:767 @atom:767_b105_a105_d105_i105 } - replace{ @atom:768 @atom:768_b105_a105_d105_i105 } - replace{ @atom:769 @atom:769_b019_a019_d019_i019 } - replace{ @atom:770 @atom:770_b053_a053_d053_i053 } - replace{ @atom:771 @atom:771_b054_a054_d054_i054 } - replace{ @atom:772 @atom:772_b013_a013_d013_i013 } - replace{ @atom:773 @atom:773_b013_a013_d013_i013 } - replace{ @atom:774 @atom:774_b013_a013_d013_i013 } - replace{ @atom:775 @atom:775_b013_a013_d013_i013 } - replace{ @atom:776 @atom:776_b084_a084_d084_i084 } - replace{ @atom:777 @atom:777_b087_a087_d087_i087 } - replace{ @atom:778 @atom:778_b086_a086_d086_i086 } - replace{ @atom:779 @atom:779_b086_a086_d086_i086 } - replace{ @atom:780 @atom:780_b046_a046_d046_i046 } - replace{ @atom:781 @atom:781_b013_a013_d013_i013 } - replace{ @atom:782 @atom:782_b003_a003_d003_i003 } - replace{ @atom:783 @atom:783_b053_a053_d053_i053 } - replace{ @atom:784 @atom:784_b052_a052_d052_i052 } - replace{ @atom:785 @atom:785_b054_a054_d054_i054 } - replace{ @atom:786 @atom:786_b001_a001_d001_i001 } - replace{ @atom:787 @atom:787_b013_a013_d013_i013 } - replace{ @atom:788 @atom:788_b046_a046_d046_i046 } - replace{ @atom:789 @atom:789_b013_a013_d013_i013 } - replace{ @atom:790 @atom:790_b013_a013_d013_i013 } - replace{ @atom:791 @atom:791_b013_a013_d013_i013 } - replace{ @atom:792 @atom:792_b013_a013_d013_i013 } - replace{ @atom:793 @atom:793_b013_a013_d013_i013 } - replace{ @atom:794 @atom:794_b013_a013_d013_i013 } - replace{ @atom:795 @atom:795_b001_a001_d001_i001 } - replace{ @atom:796 @atom:796_b013_a013_d013_i013 } - replace{ @atom:797 @atom:797_b046_a046_d046_i046 } - replace{ @atom:798 @atom:798_b013_a013_d013_i013 } - replace{ @atom:799 @atom:799_b013_a013_d013_i013 } - replace{ @atom:800 @atom:800_b021_a021_d021_i021 } - replace{ @atom:801 @atom:801_b013_a013_d013_i013 } - replace{ @atom:802 @atom:802_b046_a046_d046_i046 } - replace{ @atom:803 @atom:803_b013_a013_d013_i013 } - replace{ @atom:804 @atom:804_b013_a013_d013_i013 } - replace{ @atom:805 @atom:805_b065_a065_d065_i065 } - replace{ @atom:806 @atom:806_b013_a013_d013_i013 } - replace{ @atom:807 @atom:807_b046_a046_d046_i046 } - replace{ @atom:808 @atom:808_b013_a013_d013_i013 } - replace{ @atom:809 @atom:809_b013_a013_d013_i013 } - replace{ @atom:810 @atom:810_b001_a001_d001_i001 } - replace{ @atom:811 @atom:811_b021_a021_d021_i021 } - replace{ @atom:812 @atom:812_b065_a065_d065_i065 } - replace{ @atom:813 @atom:813_b048_a048_d048_i048 } - replace{ @atom:814 @atom:814_b020_a020_d020_i020 } - replace{ @atom:815 @atom:815_b013_a013_d013_i013 } - replace{ @atom:816 @atom:816_b001_a001_d001_i001 } - replace{ @atom:817 @atom:817_b024_a024_d024_i024 } - replace{ @atom:818 @atom:818_b048_a048_d048_i048 } - replace{ @atom:819 @atom:819_b013_a013_d013_i013 } - replace{ @atom:820 @atom:820_b003_a003_d003_i003 } - replace{ @atom:821 @atom:821_b003_a003_d003_i003 } - replace{ @atom:822 @atom:822_b004_a004_d004_i004 } - replace{ @atom:823 @atom:823_b024_a024_d024_i024 } - replace{ @atom:824 @atom:824_b045_a045_d045_i045 } - replace{ @atom:825 @atom:825_b005_a005_d005_i005 } - replace{ @atom:826 @atom:826_b007_a007_d007_i007 } - replace{ @atom:827 @atom:827_b013_a013_d013_i013 } - replace{ @atom:828 @atom:828_b013_a013_d013_i013 } - replace{ @atom:829 @atom:829_b086_a086_d086_i086 } - replace{ @atom:830 @atom:830_b086_a086_d086_i086 } - replace{ @atom:831 @atom:831_b086_a086_d086_i086 } - replace{ @atom:832 @atom:832_b086_a086_d086_i086 } - replace{ @atom:833 @atom:833_b048_a048_d048_i048 } - replace{ @atom:834 @atom:834_b106_a106_d106_i106 } - replace{ @atom:835 @atom:835_b013_a013_d013_i013 } - replace{ @atom:836 @atom:836_b013_a013_d013_i013 } - replace{ @atom:837 @atom:837_b013_a013_d013_i013 } - replace{ @atom:838 @atom:838_b066_a066_d066_i066 } - replace{ @atom:839 @atom:839_b046_a046_d046_i046 } - replace{ @atom:840 @atom:840_b024_a024_d024_i024 } - replace{ @atom:841 @atom:841_b048_a048_d048_i048 } - replace{ @atom:842 @atom:842_b048_a048_d048_i048 } - replace{ @atom:843 @atom:843_b024_a024_d024_i024 } - replace{ @atom:844 @atom:844_b048_a048_d048_i048 } - replace{ @atom:845 @atom:845_b003_a003_d003_i003 } - replace{ @atom:846 @atom:846_b004_a004_d004_i004 } - replace{ @atom:847 @atom:847_b107_a107_d107_i107 } - replace{ @atom:848 @atom:848_b013_a013_d013_i013 } - replace{ @atom:849 @atom:849_b013_a013_d013_i013 } - replace{ @atom:850 @atom:850_b013_a013_d013_i013 } - replace{ @atom:851 @atom:851_b013_a013_d013_i013 } - replace{ @atom:852 @atom:852_b046_a046_d046_i046 } - replace{ @atom:853 @atom:853_b003_a003_d003_i003 } - replace{ @atom:854 @atom:854_b004_a004_d004_i004 } - replace{ @atom:855 @atom:855_b046_a046_d046_i046 } - replace{ @atom:856 @atom:856_b013_a013_d013_i013 } - replace{ @atom:857 @atom:857_b013_a013_d013_i013 } - replace{ @atom:858 @atom:858_b013_a013_d013_i013 } - replace{ @atom:859 @atom:859_b013_a013_d013_i013 } - replace{ @atom:860 @atom:860_b013_a013_d013_i013 } - replace{ @atom:861 @atom:861_b013_a013_d013_i013 } - replace{ @atom:862 @atom:862_b013_a013_d013_i013 } - replace{ @atom:863 @atom:863_b013_a013_d013_i013 } - replace{ @atom:864 @atom:864_b013_a013_d013_i013 } - replace{ @atom:865 @atom:865_b013_a013_d013_i013 } - replace{ @atom:866 @atom:866_b108_a108_d108_i108 } - replace{ @atom:867 @atom:867_b108_a108_d108_i108 } - replace{ @atom:868 @atom:868_b108_a108_d108_i108 } - replace{ @atom:869 @atom:869_b108_a108_d108_i108 } - replace{ @atom:870 @atom:870_b045_a045_d045_i045 } - replace{ @atom:871 @atom:871_b013_a013_d013_i013 } - replace{ @atom:872 @atom:872_b013_a013_d013_i013 } - replace{ @atom:873 @atom:873_b013_a013_d013_i013 } - replace{ @atom:874 @atom:874_b013_a013_d013_i013 } - replace{ @atom:875 @atom:875_b001_a001_d001_i001 } - replace{ @atom:876 @atom:876_b021_a021_d021_i021 } - replace{ @atom:877 @atom:877_b065_a065_d065_i065 } - replace{ @atom:878 @atom:878_b066_a066_d066_i066 } - replace{ @atom:879 @atom:879_b068_a068_d068_i068 } - replace{ @atom:880 @atom:880_b069_a069_d069_i069 } - replace{ @atom:881 @atom:881_b070_a070_d070_i070 } - replace{ @atom:882 @atom:882_b071_a071_d071_i071 } - replace{ @atom:883 @atom:883_b072_a072_d072_i072 } - replace{ @atom:884 @atom:884_b073_a073_d073_i073 } - replace{ @atom:885 @atom:885_b074_a074_d074_i074 } - replace{ @atom:886 @atom:886_b075_a075_d075_i075 } - replace{ @atom:887 @atom:887_b076_a076_d076_i076 } - replace{ @atom:888 @atom:888_b013_a013_d013_i013 } - replace{ @atom:889 @atom:889_b013_a013_d013_i013 } - replace{ @atom:890 @atom:890_b013_a013_d013_i013 } - replace{ @atom:891 @atom:891_b013_a013_d013_i013 } - replace{ @atom:892 @atom:892_b046_a046_d046_i046 } - replace{ @atom:893 @atom:893_b053_a053_d053_i053 } - replace{ @atom:894 @atom:894_b048_a048_d048_i048 } - replace{ @atom:895 @atom:895_b053_a053_d053_i053 } - replace{ @atom:896 @atom:896_b048_a048_d048_i048 } - replace{ @atom:897 @atom:897_b109_a109_d109_i109 } - replace{ @atom:898 @atom:898_b109_a109_d109_i109 } - replace{ @atom:899 @atom:899_b046_a046_d046_i046 } - replace{ @atom:900 @atom:900_b047_a047_d047_i047 } - replace{ @atom:901 @atom:901_b047_a047_d047_i047 } - replace{ @atom:902 @atom:902_b047_a047_d047_i047 } - replace{ @atom:903 @atom:903_b110_a110_d110_i110 } - replace{ @atom:904 @atom:904_b110_a110_d110_i110 } - replace{ @atom:905 @atom:905_b004_a004_d004_i004 } - replace{ @atom:906 @atom:906_b013_a013_d013_i013 } - - - - - # --------------- Non-Bonded interactions: --------------------- - # http://lammps.sandia.gov/doc/pair_lj.html - # Syntax: - # pair_coeff AtomType1 AtomType2 parameters... - - write_once("In Settings") { - pair_coeff @atom:1_b001_a001_d001_i001 @atom:1_b001_a001_d001_i001 0.061 2.94 - pair_coeff @atom:2_b002_a002_d002_i002 @atom:2_b002_a002_d002_i002 0.118 3.905 - pair_coeff @atom:3_b003_a003_d003_i003 @atom:3_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:4_b004_a004_d004_i004 @atom:4_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:5_b005_a005_d005_i005 @atom:5_b005_a005_d005_i005 0.17 3.0 - pair_coeff @atom:6_b006_a006_d006_i006 @atom:6_b006_a006_d006_i006 0.16 3.91 - pair_coeff @atom:7_b007_a007_d007_i007 @atom:7_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:8_b008_a008_d008_i008 @atom:8_b008_a008_d008_i008 0.294 3.73 - pair_coeff @atom:9_b006_a006_d006_i006 @atom:9_b006_a006_d006_i006 0.207 3.775 - pair_coeff @atom:10_b006_a006_d006_i006 @atom:10_b006_a006_d006_i006 0.175 3.905 - pair_coeff @atom:11_b006_a006_d006_i006 @atom:11_b006_a006_d006_i006 0.16 3.91 - pair_coeff @atom:12_b006_a006_d006_i006 @atom:12_b006_a006_d006_i006 0.145 3.96 - pair_coeff @atom:13_b002_a002_d002_i002 @atom:13_b002_a002_d002_i002 0.118 3.905 - pair_coeff @atom:14_b009_a009_d009_i009 @atom:14_b009_a009_d009_i009 0.14 3.85 - pair_coeff @atom:15_b010_a010_d010_i010 @atom:15_b010_a010_d010_i010 0.08 3.85 - pair_coeff @atom:16_b011_a011_d011_i011 @atom:16_b011_a011_d011_i011 0.115 3.8 - pair_coeff @atom:17_b012_a012_d012_i012 @atom:17_b012_a012_d012_i012 0.11 3.75 - pair_coeff @atom:18_b013_a013_d013_i013 @atom:18_b013_a013_d013_i013 0.05 3.8 - pair_coeff @atom:19_b014_a014_d014_i014 @atom:19_b014_a014_d014_i014 0.105 3.75 - pair_coeff @atom:20_b005_a005_d005_i005 @atom:20_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:21_b007_a007_d007_i007 @atom:21_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:22_b006_a006_d006_i006 @atom:22_b006_a006_d006_i006 0.207 3.775 - pair_coeff @atom:23_b002_a002_d002_i002 @atom:23_b002_a002_d002_i002 0.118 3.905 - pair_coeff @atom:24_b015_a015_d015_i015 @atom:24_b015_a015_d015_i015 0.25 3.7 - pair_coeff @atom:25_b015_a015_d015_i015 @atom:25_b015_a015_d015_i015 0.25 3.55 - pair_coeff @atom:26_b016_a016_d016_i016 @atom:26_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:27_b016_a016_d016_i016 @atom:27_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:28_b017_a017_d017_i017 @atom:28_b017_a017_d017_i017 0.0 0.0 - pair_coeff @atom:29_b017_a017_d017_i017 @atom:29_b017_a017_d017_i017 0.0 0.0 - pair_coeff @atom:30_b006_a006_d006_i006 @atom:30_b006_a006_d006_i006 0.207 3.775 - pair_coeff @atom:31_b002_a002_d002_i002 @atom:31_b002_a002_d002_i002 0.118 3.905 - pair_coeff @atom:32_b006_a006_d006_i006 @atom:32_b006_a006_d006_i006 0.17 3.8 - pair_coeff @atom:33_b002_a002_d002_i002 @atom:33_b002_a002_d002_i002 0.118 3.8 - pair_coeff @atom:34_b006_a006_d006_i006 @atom:34_b006_a006_d006_i006 0.17 3.8 - pair_coeff @atom:35_b002_a002_d002_i002 @atom:35_b002_a002_d002_i002 0.118 3.8 - pair_coeff @atom:36_b018_a018_d018_i018 @atom:36_b018_a018_d018_i018 0.17 3.2 - pair_coeff @atom:37_b019_a019_d019_i019 @atom:37_b019_a019_d019_i019 0.15 3.65 - pair_coeff @atom:38_b006_a006_d006_i006 @atom:38_b006_a006_d006_i006 0.207 3.775 - pair_coeff @atom:39_b010_a010_d010_i010 @atom:39_b010_a010_d010_i010 0.08 3.85 - pair_coeff @atom:40_b013_a013_d013_i013 @atom:40_b013_a013_d013_i013 0.05 3.8 - pair_coeff @atom:41_b020_a020_d020_i020 @atom:41_b020_a020_d020_i020 0.17 3.0 - pair_coeff @atom:42_b006_a006_d006_i006 @atom:42_b006_a006_d006_i006 0.17 3.8 - pair_coeff @atom:43_b002_a002_d002_i002 @atom:43_b002_a002_d002_i002 0.118 3.8 - pair_coeff @atom:44_b002_a002_d002_i002 @atom:44_b002_a002_d002_i002 0.118 3.8 - pair_coeff @atom:45_b021_a021_d021_i021 @atom:45_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:46_b010_a010_d010_i010 @atom:46_b010_a010_d010_i010 0.08 3.8 - pair_coeff @atom:47_b021_a021_d021_i021 @atom:47_b021_a021_d021_i021 0.3 3.47 - pair_coeff @atom:48_b013_a013_d013_i013 @atom:48_b013_a013_d013_i013 0.05 3.8 - pair_coeff @atom:49_b021_a021_d021_i021 @atom:49_b021_a021_d021_i021 0.266 3.47 - pair_coeff @atom:50_b022_a022_d022_i022 @atom:50_b022_a022_d022_i022 0.395 3.56 - pair_coeff @atom:51_b023_a023_d023_i023 @atom:51_b023_a023_d023_i023 0.28 2.93 - pair_coeff @atom:52_b006_a006_d006_i006 @atom:52_b006_a006_d006_i006 0.16 3.81 - pair_coeff @atom:53_b004_a004_d004_i004 @atom:53_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:54_b024_a024_d024_i024 @atom:54_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:55_b003_a003_d003_i003 @atom:55_b003_a003_d003_i003 0.115 3.8 - pair_coeff @atom:56_b006_a006_d006_i006 @atom:56_b006_a006_d006_i006 0.17 3.8 - pair_coeff @atom:57_b025_a025_d025_i025 @atom:57_b025_a025_d025_i025 0.0 0.0 - pair_coeff @atom:58_b026_a026_d026_i026 @atom:58_b026_a026_d026_i026 0.02 2.556 - pair_coeff @atom:59_b027_a027_d027_i027 @atom:59_b027_a027_d027_i027 0.069 2.78 - pair_coeff @atom:60_b028_a028_d028_i028 @atom:60_b028_a028_d028_i028 0.2339 3.401 - pair_coeff @atom:61_b029_a029_d029_i029 @atom:61_b029_a029_d029_i029 0.317 3.624 - pair_coeff @atom:62_b030_a030_d030_i030 @atom:62_b030_a030_d030_i030 0.433 3.935 - pair_coeff @atom:63_b031_a031_d031_i031 @atom:63_b031_a031_d031_i031 0.1521 3.15061 - pair_coeff @atom:64_b032_a032_d032_i032 @atom:64_b032_a032_d032_i032 0.0 0.0 - pair_coeff @atom:65_b031_a031_d031_i031 @atom:65_b031_a031_d031_i031 0.155 3.15365 - pair_coeff @atom:66_b032_a032_d032_i032 @atom:66_b032_a032_d032_i032 0.0 0.0 - pair_coeff @atom:67_b033_a033_d033_i033 @atom:67_b033_a033_d033_i033 0.0 0.0 - pair_coeff @atom:68_b034_a034_d034_i034 @atom:68_b034_a034_d034_i034 0.15 3.176 - pair_coeff @atom:69_b035_a035_d035_i035 @atom:69_b035_a035_d035_i035 0.0 0.0 - pair_coeff @atom:70_b036_a036_d036_i036 @atom:70_b036_a036_d036_i036 0.1 3.27 - pair_coeff @atom:71_b037_a037_d037_i037 @atom:71_b037_a037_d037_i037 0.0 0.0 - pair_coeff @atom:72_b038_a038_d038_i038 @atom:72_b038_a038_d038_i038 0.0 0.0 - pair_coeff @atom:73_b039_a039_d039_i039 @atom:73_b039_a039_d039_i039 0.16 3.12 - pair_coeff @atom:74_b040_a040_d040_i040 @atom:74_b040_a040_d040_i040 0.0 0.0 - pair_coeff @atom:75_b041_a041_d041_i041 @atom:75_b041_a041_d041_i041 0.0 0.0 - pair_coeff @atom:76_b042_a042_d042_i042 @atom:76_b042_a042_d042_i042 0.1554 3.16557 - pair_coeff @atom:77_b043_a043_d043_i043 @atom:77_b043_a043_d043_i043 0.0 0.0 - pair_coeff @atom:78_b044_a044_d044_i044 @atom:78_b044_a044_d044_i044 0.17 3.42 - pair_coeff @atom:79_b045_a045_d045_i045 @atom:79_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:80_b013_a013_d013_i013 @atom:80_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:81_b013_a013_d013_i013 @atom:81_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:82_b013_a013_d013_i013 @atom:82_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:83_b013_a013_d013_i013 @atom:83_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:84_b013_a013_d013_i013 @atom:84_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:85_b046_a046_d046_i046 @atom:85_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:86_b047_a047_d047_i047 @atom:86_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:87_b047_a047_d047_i047 @atom:87_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:88_b047_a047_d047_i047 @atom:88_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:89_b046_a046_d046_i046 @atom:89_b046_a046_d046_i046 0.03 2.42 - pair_coeff @atom:90_b048_a048_d048_i048 @atom:90_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:91_b049_a049_d049_i049 @atom:91_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:92_b048_a048_d048_i048 @atom:92_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:93_b013_a013_d013_i013 @atom:93_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:94_b013_a013_d013_i013 @atom:94_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:95_b050_a050_d050_i050 @atom:95_b050_a050_d050_i050 0.076 3.55 - pair_coeff @atom:96_b005_a005_d005_i005 @atom:96_b005_a005_d005_i005 0.17 3.12 - pair_coeff @atom:97_b007_a007_d007_i007 @atom:97_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:98_b046_a046_d046_i046 @atom:98_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:99_b013_a013_d013_i013 @atom:99_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:100_b013_a013_d013_i013 @atom:100_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:101_b013_a013_d013_i013 @atom:101_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:102_b013_a013_d013_i013 @atom:102_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:103_b013_a013_d013_i013 @atom:103_b013_a013_d013_i013 0.062 3.25 - pair_coeff @atom:104_b005_a005_d005_i005 @atom:104_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:105_b007_a007_d007_i007 @atom:105_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:106_b001_a001_d001_i001 @atom:106_b001_a001_d001_i001 0.061 2.94 - pair_coeff @atom:107_b046_a046_d046_i046 @atom:107_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:108_b048_a048_d048_i048 @atom:108_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:109_b005_a005_d005_i005 @atom:109_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:110_b007_a007_d007_i007 @atom:110_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:111_b005_a005_d005_i005 @atom:111_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:112_b007_a007_d007_i007 @atom:112_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:113_b005_a005_d005_i005 @atom:113_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:114_b007_a007_d007_i007 @atom:114_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:115_b013_a013_d013_i013 @atom:115_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:116_b013_a013_d013_i013 @atom:116_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:117_b013_a013_d013_i013 @atom:117_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:118_b046_a046_d046_i046 @atom:118_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:119_b020_a020_d020_i020 @atom:119_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:120_b050_a050_d050_i050 @atom:120_b050_a050_d050_i050 0.076 3.55 - pair_coeff @atom:121_b020_a020_d020_i020 @atom:121_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:122_b020_a020_d020_i020 @atom:122_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:123_b013_a013_d013_i013 @atom:123_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:124_b013_a013_d013_i013 @atom:124_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:125_b013_a013_d013_i013 @atom:125_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:126_b013_a013_d013_i013 @atom:126_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:127_b046_a046_d046_i046 @atom:127_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:128_b020_a020_d020_i020 @atom:128_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:129_b005_a005_d005_i005 @atom:129_b005_a005_d005_i005 0.17 3.07 - pair_coeff @atom:130_b007_a007_d007_i007 @atom:130_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:131_b051_a051_d051_i051 @atom:131_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:132_b046_a046_d046_i046 @atom:132_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:133_b051_a051_d051_i051 @atom:133_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:134_b046_a046_d046_i046 @atom:134_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:135_b051_a051_d051_i051 @atom:135_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:136_b046_a046_d046_i046 @atom:136_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:137_b051_a051_d051_i051 @atom:137_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:138_b046_a046_d046_i046 @atom:138_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:139_b051_a051_d051_i051 @atom:139_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:140_b051_a051_d051_i051 @atom:140_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:141_b048_a048_d048_i048 @atom:141_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:142_b015_a015_d015_i015 @atom:142_b015_a015_d015_i015 0.25 3.55 - pair_coeff @atom:143_b015_a015_d015_i015 @atom:143_b015_a015_d015_i015 0.25 3.7 - pair_coeff @atom:144_b016_a016_d016_i016 @atom:144_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:145_b016_a016_d016_i016 @atom:145_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:146_b017_a017_d017_i017 @atom:146_b017_a017_d017_i017 0.0 0.0 - pair_coeff @atom:147_b017_a017_d017_i017 @atom:147_b017_a017_d017_i017 0.0 0.0 - pair_coeff @atom:148_b013_a013_d013_i013 @atom:148_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:149_b013_a013_d013_i013 @atom:149_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:150_b013_a013_d013_i013 @atom:150_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:151_b013_a013_d013_i013 @atom:151_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:152_b013_a013_d013_i013 @atom:152_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:153_b013_a013_d013_i013 @atom:153_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:154_b013_a013_d013_i013 @atom:154_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:155_b013_a013_d013_i013 @atom:155_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:156_b013_a013_d013_i013 @atom:156_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:157_b013_a013_d013_i013 @atom:157_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:158_b013_a013_d013_i013 @atom:158_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:159_b013_a013_d013_i013 @atom:159_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:160_b013_a013_d013_i013 @atom:160_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:161_b013_a013_d013_i013 @atom:161_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:162_b013_a013_d013_i013 @atom:162_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:163_b048_a048_d048_i048 @atom:163_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:164_b016_a016_d016_i016 @atom:164_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:165_b013_a013_d013_i013 @atom:165_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:166_b013_a013_d013_i013 @atom:166_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:167_b013_a013_d013_i013 @atom:167_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:168_b021_a021_d021_i021 @atom:168_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:169_b047_a047_d047_i047 @atom:169_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:170_b048_a048_d048_i048 @atom:170_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:171_b013_a013_d013_i013 @atom:171_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:172_b013_a013_d013_i013 @atom:172_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:173_b003_a003_d003_i003 @atom:173_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:174_b003_a003_d003_i003 @atom:174_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:175_b003_a003_d003_i003 @atom:175_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:176_b003_a003_d003_i003 @atom:176_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:177_b003_a003_d003_i003 @atom:177_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:178_b004_a004_d004_i004 @atom:178_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:179_b024_a024_d024_i024 @atom:179_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:180_b024_a024_d024_i024 @atom:180_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:181_b024_a024_d024_i024 @atom:181_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:182_b045_a045_d045_i045 @atom:182_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:183_b045_a045_d045_i045 @atom:183_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:184_b013_a013_d013_i013 @atom:184_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:185_b013_a013_d013_i013 @atom:185_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:186_b013_a013_d013_i013 @atom:186_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:187_b013_a013_d013_i013 @atom:187_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:188_b013_a013_d013_i013 @atom:188_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:189_b003_a003_d003_i003 @atom:189_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:190_b004_a004_d004_i004 @atom:190_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:191_b024_a024_d024_i024 @atom:191_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:192_b045_a045_d045_i045 @atom:192_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:193_b024_a024_d024_i024 @atom:193_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:194_b003_a003_d003_i003 @atom:194_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:195_b004_a004_d004_i004 @atom:195_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:196_b045_a045_d045_i045 @atom:196_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:197_b046_a046_d046_i046 @atom:197_b046_a046_d046_i046 0.02 2.5 - pair_coeff @atom:198_b013_a013_d013_i013 @atom:198_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:199_b013_a013_d013_i013 @atom:199_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:200_b013_a013_d013_i013 @atom:200_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:201_b013_a013_d013_i013 @atom:201_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:202_b048_a048_d048_i048 @atom:202_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:203_b019_a019_d019_i019 @atom:203_b019_a019_d019_i019 0.15 3.65 - pair_coeff @atom:204_b018_a018_d018_i018 @atom:204_b018_a018_d018_i018 0.17 3.2 - pair_coeff @atom:205_b048_a048_d048_i048 @atom:205_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:206_b021_a021_d021_i021 @atom:206_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:207_b024_a024_d024_i024 @atom:207_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:208_b048_a048_d048_i048 @atom:208_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:209_b003_a003_d003_i003 @atom:209_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:210_b004_a004_d004_i004 @atom:210_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:211_b005_a005_d005_i005 @atom:211_b005_a005_d005_i005 0.17 3.0 - pair_coeff @atom:212_b007_a007_d007_i007 @atom:212_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:213_b003_a003_d003_i003 @atom:213_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:214_b052_a052_d052_i052 @atom:214_b052_a052_d052_i052 0.21 2.96 - pair_coeff @atom:215_b013_a013_d013_i013 @atom:215_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:216_b013_a013_d013_i013 @atom:216_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:217_b013_a013_d013_i013 @atom:217_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:218_b013_a013_d013_i013 @atom:218_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:219_b003_a003_d003_i003 @atom:219_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:220_b004_a004_d004_i004 @atom:220_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:221_b046_a046_d046_i046 @atom:221_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:222_b003_a003_d003_i003 @atom:222_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:223_b004_a004_d004_i004 @atom:223_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:224_b046_a046_d046_i046 @atom:224_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:225_b013_a013_d013_i013 @atom:225_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:226_b013_a013_d013_i013 @atom:226_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:227_b013_a013_d013_i013 @atom:227_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:228_b013_a013_d013_i013 @atom:228_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:229_b053_a053_d053_i053 @atom:229_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:230_b053_a053_d053_i053 @atom:230_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:231_b053_a053_d053_i053 @atom:231_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:232_b054_a054_d054_i054 @atom:232_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:233_b054_a054_d054_i054 @atom:233_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:234_b013_a013_d013_i013 @atom:234_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:235_b013_a013_d013_i013 @atom:235_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:236_b013_a013_d013_i013 @atom:236_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:237_b013_a013_d013_i013 @atom:237_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:238_b013_a013_d013_i013 @atom:238_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:239_b013_a013_d013_i013 @atom:239_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:240_b013_a013_d013_i013 @atom:240_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:241_b013_a013_d013_i013 @atom:241_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:242_b013_a013_d013_i013 @atom:242_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:243_b055_a055_d055_i055 @atom:243_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:244_b054_a054_d054_i054 @atom:244_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:245_b048_a048_d048_i048 @atom:245_b048_a048_d048_i048 0.05 3.55 - pair_coeff @atom:246_b055_a055_d055_i055 @atom:246_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:247_b054_a054_d054_i054 @atom:247_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:248_b013_a013_d013_i013 @atom:248_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:249_b013_a013_d013_i013 @atom:249_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:250_b013_a013_d013_i013 @atom:250_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:251_b013_a013_d013_i013 @atom:251_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:252_b053_a053_d053_i053 @atom:252_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:253_b054_a054_d054_i054 @atom:253_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:254_b056_a056_d056_i056 @atom:254_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:255_b048_a048_d048_i048 @atom:255_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:256_b055_a055_d055_i055 @atom:256_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:257_b045_a045_d045_i045 @atom:257_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:258_b048_a048_d048_i048 @atom:258_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:259_b049_a049_d049_i049 @atom:259_b049_a049_d049_i049 0.05 2.5 - pair_coeff @atom:260_b048_a048_d048_i048 @atom:260_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:261_b049_a049_d049_i049 @atom:261_b049_a049_d049_i049 0.05 2.5 - pair_coeff @atom:262_b057_a057_d057_i057 @atom:262_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:263_b003_a003_d003_i003 @atom:263_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:264_b057_a057_d057_i057 @atom:264_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:265_b003_a003_d003_i003 @atom:265_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:266_b047_a047_d047_i047 @atom:266_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:267_b047_a047_d047_i047 @atom:267_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:268_b045_a045_d045_i045 @atom:268_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:269_b004_a004_d004_i004 @atom:269_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:270_b045_a045_d045_i045 @atom:270_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:271_b004_a004_d004_i004 @atom:271_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:272_b046_a046_d046_i046 @atom:272_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:273_b046_a046_d046_i046 @atom:273_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:274_b013_a013_d013_i013 @atom:274_b013_a013_d013_i013 0.08 3.5 - pair_coeff @atom:275_b046_a046_d046_i046 @atom:275_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:276_b057_a057_d057_i057 @atom:276_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:277_b003_a003_d003_i003 @atom:277_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:278_b056_a056_d056_i056 @atom:278_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:279_b048_a048_d048_i048 @atom:279_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:280_b047_a047_d047_i047 @atom:280_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:281_b047_a047_d047_i047 @atom:281_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:282_b045_a045_d045_i045 @atom:282_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:283_b004_a004_d004_i004 @atom:283_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:284_b055_a055_d055_i055 @atom:284_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:285_b045_a045_d045_i045 @atom:285_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:286_b045_a045_d045_i045 @atom:286_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:287_b046_a046_d046_i046 @atom:287_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:288_b058_a058_d058_i058 @atom:288_b058_a058_d058_i058 0.05 2.5 - pair_coeff @atom:289_b056_a056_d056_i056 @atom:289_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:290_b059_a059_d059_i059 @atom:290_b059_a059_d059_i059 0.08 3.5 - pair_coeff @atom:291_b056_a056_d056_i056 @atom:291_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:292_b060_a060_d060_i060 @atom:292_b060_a060_d060_i060 0.08 3.5 - pair_coeff @atom:293_b060_a060_d060_i060 @atom:293_b060_a060_d060_i060 0.08 3.5 - pair_coeff @atom:294_b048_a048_d048_i048 @atom:294_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:295_b061_a061_d061_i061 @atom:295_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:296_b062_a062_d062_i062 @atom:296_b062_a062_d062_i062 0.08 3.5 - pair_coeff @atom:297_b057_a057_d057_i057 @atom:297_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:298_b063_a063_d063_i063 @atom:298_b063_a063_d063_i063 0.05 2.5 - pair_coeff @atom:299_b055_a055_d055_i055 @atom:299_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:300_b045_a045_d045_i045 @atom:300_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:301_b045_a045_d045_i045 @atom:301_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:302_b063_a063_d063_i063 @atom:302_b063_a063_d063_i063 0.05 2.5 - pair_coeff @atom:303_b045_a045_d045_i045 @atom:303_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:304_b057_a057_d057_i057 @atom:304_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:305_b048_a048_d048_i048 @atom:305_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:306_b056_a056_d056_i056 @atom:306_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:307_b060_a060_d060_i060 @atom:307_b060_a060_d060_i060 0.08 3.5 - pair_coeff @atom:308_b060_a060_d060_i060 @atom:308_b060_a060_d060_i060 0.08 3.5 - pair_coeff @atom:309_b003_a003_d003_i003 @atom:309_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:310_b045_a045_d045_i045 @atom:310_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:311_b055_a055_d055_i055 @atom:311_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:312_b045_a045_d045_i045 @atom:312_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:313_b004_a004_d004_i004 @atom:313_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:314_b013_a013_d013_i013 @atom:314_b013_a013_d013_i013 0.08 3.5 - pair_coeff @atom:315_b046_a046_d046_i046 @atom:315_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:316_b013_a013_d013_i013 @atom:316_b013_a013_d013_i013 0.08 3.5 - pair_coeff @atom:317_b046_a046_d046_i046 @atom:317_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:318_b013_a013_d013_i013 @atom:318_b013_a013_d013_i013 0.08 3.5 - pair_coeff @atom:319_b046_a046_d046_i046 @atom:319_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:320_b057_a057_d057_i057 @atom:320_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:321_b003_a003_d003_i003 @atom:321_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:322_b057_a057_d057_i057 @atom:322_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:323_b048_a048_d048_i048 @atom:323_b048_a048_d048_i048 0.08 3.5 - pair_coeff @atom:324_b047_a047_d047_i047 @atom:324_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:325_b047_a047_d047_i047 @atom:325_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:326_b045_a045_d045_i045 @atom:326_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:327_b004_a004_d004_i004 @atom:327_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:328_b045_a045_d045_i045 @atom:328_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:329_b055_a055_d055_i055 @atom:329_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:330_b045_a045_d045_i045 @atom:330_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:331_b045_a045_d045_i045 @atom:331_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:332_b049_a049_d049_i049 @atom:332_b049_a049_d049_i049 0.05 2.5 - pair_coeff @atom:333_b058_a058_d058_i058 @atom:333_b058_a058_d058_i058 0.05 2.5 - pair_coeff @atom:334_b013_a013_d013_i013 @atom:334_b013_a013_d013_i013 0.08 3.5 - pair_coeff @atom:335_b046_a046_d046_i046 @atom:335_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:336_b064_a064_d064_i064 @atom:336_b064_a064_d064_i064 0.2 3.74 - pair_coeff @atom:337_b052_a052_d052_i052 @atom:337_b052_a052_d052_i052 0.21 2.96 - pair_coeff @atom:338_b020_a020_d020_i020 @atom:338_b020_a020_d020_i020 0.17 3.0 - pair_coeff @atom:339_b013_a013_d013_i013 @atom:339_b013_a013_d013_i013 0.066 3.55 - pair_coeff @atom:340_b047_a047_d047_i047 @atom:340_b047_a047_d047_i047 0.08 3.5 - pair_coeff @atom:341_b021_a021_d021_i021 @atom:341_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:342_b047_a047_d047_i047 @atom:342_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:343_b001_a001_d001_i001 @atom:343_b001_a001_d001_i001 0.71 3.05 - pair_coeff @atom:344_b021_a021_d021_i021 @atom:344_b021_a021_d021_i021 0.71 4.02 - pair_coeff @atom:345_b065_a065_d065_i065 @atom:345_b065_a065_d065_i065 0.71 4.28 - pair_coeff @atom:346_b066_a066_d066_i066 @atom:346_b066_a066_d066_i066 0.71 4.81 - pair_coeff @atom:347_b067_a067_d067_i067 @atom:347_b067_a067_d067_i067 0.0005 5.34 - pair_coeff @atom:348_b068_a068_d068_i068 @atom:348_b068_a068_d068_i068 0.0005 2.87 - pair_coeff @atom:349_b069_a069_d069_i069 @atom:349_b069_a069_d069_i069 0.0005 4.07 - pair_coeff @atom:350_b070_a070_d070_i070 @atom:350_b070_a070_d070_i070 0.0005 5.17 - pair_coeff @atom:351_b071_a071_d071_i071 @atom:351_b071_a071_d071_i071 0.0005 5.6 - pair_coeff @atom:352_b072_a072_d072_i072 @atom:352_b072_a072_d072_i072 0.0005 6.2 - pair_coeff @atom:353_b073_a073_d073_i073 @atom:353_b073_a073_d073_i073 0.875044 1.644471 - pair_coeff @atom:354_b074_a074_d074_i074 @atom:354_b074_a074_d074_i074 0.449657 2.412031 - pair_coeff @atom:355_b075_a075_d075_i075 @atom:355_b075_a075_d075_i075 0.118226 3.102688 - pair_coeff @atom:356_b076_a076_d076_i076 @atom:356_b076_a076_d076_i076 0.047096 3.81661 - pair_coeff @atom:357_b006_a006_d006_i006 @atom:357_b006_a006_d006_i006 0.3 4.2 - pair_coeff @atom:358_b046_a046_d046_i046 @atom:358_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:359_b015_a015_d015_i015 @atom:359_b015_a015_d015_i015 0.5 4.25 - pair_coeff @atom:360_b006_a006_d006_i006 @atom:360_b006_a006_d006_i006 0.3 4.2 - pair_coeff @atom:361_b046_a046_d046_i046 @atom:361_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:362_b005_a005_d005_i005 @atom:362_b005_a005_d005_i005 0.25 3.15 - pair_coeff @atom:363_b013_a013_d013_i013 @atom:363_b013_a013_d013_i013 0.3 4.2 - pair_coeff @atom:364_b046_a046_d046_i046 @atom:364_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:365_b019_a019_d019_i019 @atom:365_b019_a019_d019_i019 0.15 3.65 - pair_coeff @atom:366_b018_a018_d018_i018 @atom:366_b018_a018_d018_i018 0.25 3.4 - pair_coeff @atom:367_b006_a006_d006_i006 @atom:367_b006_a006_d006_i006 0.3 4.2 - pair_coeff @atom:368_b046_a046_d046_i046 @atom:368_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:369_b053_a053_d053_i053 @atom:369_b053_a053_d053_i053 0.25 3.4 - pair_coeff @atom:370_b045_a045_d045_i045 @atom:370_b045_a045_d045_i045 0.05 2.5 - pair_coeff @atom:371_b006_a006_d006_i006 @atom:371_b006_a006_d006_i006 0.3 4.2 - pair_coeff @atom:372_b046_a046_d046_i046 @atom:372_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:373_b013_a013_d013_i013 @atom:373_b013_a013_d013_i013 0.3 4.2 - pair_coeff @atom:374_b046_a046_d046_i046 @atom:374_b046_a046_d046_i046 0.05 2.5 - pair_coeff @atom:375_b033_a033_d033_i033 @atom:375_b033_a033_d033_i033 0.0 0.0 - pair_coeff @atom:376_b005_a005_d005_i005 @atom:376_b005_a005_d005_i005 0.25 3.2 - pair_coeff @atom:377_b007_a007_d007_i007 @atom:377_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:378_b077_a077_d077_i077 @atom:378_b077_a077_d077_i077 0.4 2.81524 - pair_coeff @atom:379_b078_a078_d078_i078 @atom:379_b078_a078_d078_i078 0.2 3.11815 - pair_coeff @atom:380_b020_a020_d020_i020 @atom:380_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:381_b064_a064_d064_i064 @atom:381_b064_a064_d064_i064 0.2 3.74 - pair_coeff @atom:382_b052_a052_d052_i052 @atom:382_b052_a052_d052_i052 0.2 3.15 - pair_coeff @atom:383_b020_a020_d020_i020 @atom:383_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:384_b013_a013_d013_i013 @atom:384_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:385_b046_a046_d046_i046 @atom:385_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:386_b064_a064_d064_i064 @atom:386_b064_a064_d064_i064 0.2 3.74 - pair_coeff @atom:387_b052_a052_d052_i052 @atom:387_b052_a052_d052_i052 0.2 3.15 - pair_coeff @atom:388_b020_a020_d020_i020 @atom:388_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:389_b013_a013_d013_i013 @atom:389_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:390_b046_a046_d046_i046 @atom:390_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:391_b064_a064_d064_i064 @atom:391_b064_a064_d064_i064 0.2 3.74 - pair_coeff @atom:392_b052_a052_d052_i052 @atom:392_b052_a052_d052_i052 0.2 3.15 - pair_coeff @atom:393_b020_a020_d020_i020 @atom:393_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:394_b013_a013_d013_i013 @atom:394_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:395_b046_a046_d046_i046 @atom:395_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:396_b013_a013_d013_i013 @atom:396_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:397_b046_a046_d046_i046 @atom:397_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:398_b048_a048_d048_i048 @atom:398_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:399_b013_a013_d013_i013 @atom:399_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:400_b046_a046_d046_i046 @atom:400_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:401_b048_a048_d048_i048 @atom:401_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:402_b013_a013_d013_i013 @atom:402_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:403_b046_a046_d046_i046 @atom:403_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:404_b048_a048_d048_i048 @atom:404_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:405_b013_a013_d013_i013 @atom:405_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:406_b003_a003_d003_i003 @atom:406_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:407_b004_a004_d004_i004 @atom:407_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:408_b020_a020_d020_i020 @atom:408_b020_a020_d020_i020 0.17 3.0 - pair_coeff @atom:409_b013_a013_d013_i013 @atom:409_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:410_b046_a046_d046_i046 @atom:410_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:411_b003_a003_d003_i003 @atom:411_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:412_b003_a003_d003_i003 @atom:412_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:413_b048_a048_d048_i048 @atom:413_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:414_b020_a020_d020_i020 @atom:414_b020_a020_d020_i020 0.17 3.0 - pair_coeff @atom:415_b079_a079_d079_i079 @atom:415_b079_a079_d079_i079 0.25 3.55 - pair_coeff @atom:416_b023_a023_d023_i023 @atom:416_b023_a023_d023_i023 0.17 2.96 - pair_coeff @atom:417_b013_a013_d013_i013 @atom:417_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:418_b046_a046_d046_i046 @atom:418_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:419_b024_a024_d024_i024 @atom:419_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:420_b045_a045_d045_i045 @atom:420_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:421_b024_a024_d024_i024 @atom:421_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:422_b045_a045_d045_i045 @atom:422_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:423_b013_a013_d013_i013 @atom:423_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:424_b046_a046_d046_i046 @atom:424_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:425_b013_a013_d013_i013 @atom:425_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:426_b046_a046_d046_i046 @atom:426_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:427_b013_a013_d013_i013 @atom:427_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:428_b046_a046_d046_i046 @atom:428_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:429_b048_a048_d048_i048 @atom:429_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:430_b048_a048_d048_i048 @atom:430_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:431_b013_a013_d013_i013 @atom:431_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:432_b013_a013_d013_i013 @atom:432_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:433_b013_a013_d013_i013 @atom:433_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:434_b079_a079_d079_i079 @atom:434_b079_a079_d079_i079 0.25 3.55 - pair_coeff @atom:435_b023_a023_d023_i023 @atom:435_b023_a023_d023_i023 0.17 2.96 - pair_coeff @atom:436_b022_a022_d022_i022 @atom:436_b022_a022_d022_i022 0.395 3.56 - pair_coeff @atom:437_b022_a022_d022_i022 @atom:437_b022_a022_d022_i022 0.395 3.56 - pair_coeff @atom:438_b023_a023_d023_i023 @atom:438_b023_a023_d023_i023 0.28 2.93 - pair_coeff @atom:439_b013_a013_d013_i013 @atom:439_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:440_b013_a013_d013_i013 @atom:440_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:441_b080_a080_d080_i080 @atom:441_b080_a080_d080_i080 0.07 3.55 - pair_coeff @atom:442_b060_a060_d060_i060 @atom:442_b060_a060_d060_i060 0.07 3.55 - pair_coeff @atom:443_b081_a081_d081_i081 @atom:443_b081_a081_d081_i081 0.07 3.55 - pair_coeff @atom:444_b057_a057_d057_i057 @atom:444_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:445_b045_a045_d045_i045 @atom:445_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:446_b013_a013_d013_i013 @atom:446_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:447_b082_a082_d082_i082 @atom:447_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:448_b083_a083_d083_i083 @atom:448_b083_a083_d083_i083 0.07 3.55 - pair_coeff @atom:449_b084_a084_d084_i084 @atom:449_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:450_b082_a082_d082_i082 @atom:450_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:451_b085_a085_d085_i085 @atom:451_b085_a085_d085_i085 0.07 3.55 - pair_coeff @atom:452_b061_a061_d061_i061 @atom:452_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:453_b057_a057_d057_i057 @atom:453_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:454_b045_a045_d045_i045 @atom:454_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:455_b084_a084_d084_i084 @atom:455_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:456_b013_a013_d013_i013 @atom:456_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:457_b013_a013_d013_i013 @atom:457_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:458_b047_a047_d047_i047 @atom:458_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:459_b047_a047_d047_i047 @atom:459_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:460_b086_a086_d086_i086 @atom:460_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:461_b056_a056_d056_i056 @atom:461_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:462_b048_a048_d048_i048 @atom:462_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:463_b048_a048_d048_i048 @atom:463_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:464_b048_a048_d048_i048 @atom:464_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:465_b049_a049_d049_i049 @atom:465_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:466_b049_a049_d049_i049 @atom:466_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:467_b049_a049_d049_i049 @atom:467_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:468_b056_a056_d056_i056 @atom:468_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:469_b048_a048_d048_i048 @atom:469_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:470_b049_a049_d049_i049 @atom:470_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:471_b056_a056_d056_i056 @atom:471_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:472_b059_a059_d059_i059 @atom:472_b059_a059_d059_i059 0.07 3.55 - pair_coeff @atom:473_b048_a048_d048_i048 @atom:473_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:474_b048_a048_d048_i048 @atom:474_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:475_b049_a049_d049_i049 @atom:475_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:476_b049_a049_d049_i049 @atom:476_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:477_b049_a049_d049_i049 @atom:477_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:478_b056_a056_d056_i056 @atom:478_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:479_b048_a048_d048_i048 @atom:479_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:480_b048_a048_d048_i048 @atom:480_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:481_b049_a049_d049_i049 @atom:481_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:482_b049_a049_d049_i049 @atom:482_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:483_b057_a057_d057_i057 @atom:483_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:484_b084_a084_d084_i084 @atom:484_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:485_b087_a087_d087_i087 @atom:485_b087_a087_d087_i087 0.07 3.55 - pair_coeff @atom:486_b045_a045_d045_i045 @atom:486_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:487_b049_a049_d049_i049 @atom:487_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:488_b049_a049_d049_i049 @atom:488_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:489_b057_a057_d057_i057 @atom:489_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:490_b061_a061_d061_i061 @atom:490_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:491_b088_a088_d088_i088 @atom:491_b088_a088_d088_i088 0.07 3.55 - pair_coeff @atom:492_b087_a087_d087_i087 @atom:492_b087_a087_d087_i087 0.07 3.55 - pair_coeff @atom:493_b084_a084_d084_i084 @atom:493_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:494_b045_a045_d045_i045 @atom:494_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:495_b049_a049_d049_i049 @atom:495_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:496_b049_a049_d049_i049 @atom:496_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:497_b049_a049_d049_i049 @atom:497_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:498_b057_a057_d057_i057 @atom:498_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:499_b082_a082_d082_i082 @atom:499_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:500_b061_a061_d061_i061 @atom:500_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:501_b083_a083_d083_i083 @atom:501_b083_a083_d083_i083 0.07 3.55 - pair_coeff @atom:502_b084_a084_d084_i084 @atom:502_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:503_b045_a045_d045_i045 @atom:503_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:504_b049_a049_d049_i049 @atom:504_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:505_b049_a049_d049_i049 @atom:505_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:506_b049_a049_d049_i049 @atom:506_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:507_b020_a020_d020_i020 @atom:507_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:508_b084_a084_d084_i084 @atom:508_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:509_b087_a087_d087_i087 @atom:509_b087_a087_d087_i087 0.076 3.55 - pair_coeff @atom:510_b049_a049_d049_i049 @atom:510_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:511_b049_a049_d049_i049 @atom:511_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:512_b020_a020_d020_i020 @atom:512_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:513_b082_a082_d082_i082 @atom:513_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:514_b061_a061_d061_i061 @atom:514_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:515_b083_a083_d083_i083 @atom:515_b083_a083_d083_i083 0.07 3.55 - pair_coeff @atom:516_b084_a084_d084_i084 @atom:516_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:517_b049_a049_d049_i049 @atom:517_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:518_b049_a049_d049_i049 @atom:518_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:519_b049_a049_d049_i049 @atom:519_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:520_b020_a020_d020_i020 @atom:520_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:521_b061_a061_d061_i061 @atom:521_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:522_b088_a088_d088_i088 @atom:522_b088_a088_d088_i088 0.07 3.55 - pair_coeff @atom:523_b087_a087_d087_i087 @atom:523_b087_a087_d087_i087 0.07 3.55 - pair_coeff @atom:524_b084_a084_d084_i084 @atom:524_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:525_b049_a049_d049_i049 @atom:525_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:526_b049_a049_d049_i049 @atom:526_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:527_b049_a049_d049_i049 @atom:527_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:528_b057_a057_d057_i057 @atom:528_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:529_b084_a084_d084_i084 @atom:529_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:530_b087_a087_d087_i087 @atom:530_b087_a087_d087_i087 0.07 3.55 - pair_coeff @atom:531_b048_a048_d048_i048 @atom:531_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:532_b048_a048_d048_i048 @atom:532_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:533_b048_a048_d048_i048 @atom:533_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:534_b048_a048_d048_i048 @atom:534_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:535_b081_a081_d081_i081 @atom:535_b081_a081_d081_i081 0.07 3.55 - pair_coeff @atom:536_b060_a060_d060_i060 @atom:536_b060_a060_d060_i060 0.07 3.55 - pair_coeff @atom:537_b045_a045_d045_i045 @atom:537_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:538_b049_a049_d049_i049 @atom:538_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:539_b049_a049_d049_i049 @atom:539_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:540_b049_a049_d049_i049 @atom:540_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:541_b049_a049_d049_i049 @atom:541_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:542_b049_a049_d049_i049 @atom:542_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:543_b049_a049_d049_i049 @atom:543_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:544_b056_a056_d056_i056 @atom:544_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:545_b048_a048_d048_i048 @atom:545_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:546_b048_a048_d048_i048 @atom:546_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:547_b048_a048_d048_i048 @atom:547_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:548_b048_a048_d048_i048 @atom:548_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:549_b048_a048_d048_i048 @atom:549_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:550_b048_a048_d048_i048 @atom:550_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:551_b048_a048_d048_i048 @atom:551_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:552_b048_a048_d048_i048 @atom:552_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:553_b048_a048_d048_i048 @atom:553_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:554_b049_a049_d049_i049 @atom:554_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:555_b049_a049_d049_i049 @atom:555_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:556_b049_a049_d049_i049 @atom:556_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:557_b049_a049_d049_i049 @atom:557_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:558_b049_a049_d049_i049 @atom:558_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:559_b049_a049_d049_i049 @atom:559_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:560_b049_a049_d049_i049 @atom:560_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:561_b056_a056_d056_i056 @atom:561_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:562_b059_a059_d059_i059 @atom:562_b059_a059_d059_i059 0.07 3.55 - pair_coeff @atom:563_b056_a056_d056_i056 @atom:563_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:564_b060_a060_d060_i060 @atom:564_b060_a060_d060_i060 0.07 3.55 - pair_coeff @atom:565_b060_a060_d060_i060 @atom:565_b060_a060_d060_i060 0.07 3.55 - pair_coeff @atom:566_b048_a048_d048_i048 @atom:566_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:567_b061_a061_d061_i061 @atom:567_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:568_b062_a062_d062_i062 @atom:568_b062_a062_d062_i062 0.07 3.55 - pair_coeff @atom:569_b057_a057_d057_i057 @atom:569_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:570_b049_a049_d049_i049 @atom:570_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:571_b049_a049_d049_i049 @atom:571_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:572_b049_a049_d049_i049 @atom:572_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:573_b045_a045_d045_i045 @atom:573_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:574_b016_a016_d016_i016 @atom:574_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:575_b082_a082_d082_i082 @atom:575_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:576_b061_a061_d061_i061 @atom:576_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:577_b083_a083_d083_i083 @atom:577_b083_a083_d083_i083 0.07 3.55 - pair_coeff @atom:578_b084_a084_d084_i084 @atom:578_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:579_b049_a049_d049_i049 @atom:579_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:580_b049_a049_d049_i049 @atom:580_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:581_b049_a049_d049_i049 @atom:581_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:582_b056_a056_d056_i056 @atom:582_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:583_b059_a059_d059_i059 @atom:583_b059_a059_d059_i059 0.07 3.55 - pair_coeff @atom:584_b049_a049_d049_i049 @atom:584_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:585_b048_a048_d048_i048 @atom:585_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:586_b013_a013_d013_i013 @atom:586_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:587_b056_a056_d056_i056 @atom:587_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:588_b048_a048_d048_i048 @atom:588_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:589_b048_a048_d048_i048 @atom:589_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:590_b048_a048_d048_i048 @atom:590_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:591_b048_a048_d048_i048 @atom:591_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:592_b048_a048_d048_i048 @atom:592_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:593_b048_a048_d048_i048 @atom:593_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:594_b049_a049_d049_i049 @atom:594_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:595_b049_a049_d049_i049 @atom:595_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:596_b049_a049_d049_i049 @atom:596_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:597_b049_a049_d049_i049 @atom:597_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:598_b057_a057_d057_i057 @atom:598_b057_a057_d057_i057 0.17 3.25 - pair_coeff @atom:599_b082_a082_d082_i082 @atom:599_b082_a082_d082_i082 0.07 3.55 - pair_coeff @atom:600_b061_a061_d061_i061 @atom:600_b061_a061_d061_i061 0.17 3.25 - pair_coeff @atom:601_b083_a083_d083_i083 @atom:601_b083_a083_d083_i083 0.07 3.55 - pair_coeff @atom:602_b084_a084_d084_i084 @atom:602_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:603_b013_a013_d013_i013 @atom:603_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:604_b049_a049_d049_i049 @atom:604_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:605_b049_a049_d049_i049 @atom:605_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:606_b049_a049_d049_i049 @atom:606_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:607_b046_a046_d046_i046 @atom:607_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:608_b013_a013_d013_i013 @atom:608_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:609_b013_a013_d013_i013 @atom:609_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:610_b013_a013_d013_i013 @atom:610_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:611_b013_a013_d013_i013 @atom:611_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:612_b013_a013_d013_i013 @atom:612_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:613_b013_a013_d013_i013 @atom:613_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:614_b013_a013_d013_i013 @atom:614_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:615_b013_a013_d013_i013 @atom:615_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:616_b013_a013_d013_i013 @atom:616_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:617_b013_a013_d013_i013 @atom:617_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:618_b013_a013_d013_i013 @atom:618_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:619_b013_a013_d013_i013 @atom:619_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:620_b013_a013_d013_i013 @atom:620_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:621_b013_a013_d013_i013 @atom:621_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:622_b013_a013_d013_i013 @atom:622_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:623_b015_a015_d015_i015 @atom:623_b015_a015_d015_i015 0.25 3.55 - pair_coeff @atom:624_b017_a017_d017_i017 @atom:624_b017_a017_d017_i017 0.0 0.0 - pair_coeff @atom:625_b048_a048_d048_i048 @atom:625_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:626_b089_a089_d089_i089 @atom:626_b089_a089_d089_i089 0.105 3.75 - pair_coeff @atom:627_b090_a090_d090_i090 @atom:627_b090_a090_d090_i090 0.17 3.25 - pair_coeff @atom:628_b091_a091_d091_i091 @atom:628_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:629_b091_a091_d091_i091 @atom:629_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:630_b013_a013_d013_i013 @atom:630_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:631_b086_a086_d086_i086 @atom:631_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:632_b086_a086_d086_i086 @atom:632_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:633_b086_a086_d086_i086 @atom:633_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:634_b086_a086_d086_i086 @atom:634_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:635_b086_a086_d086_i086 @atom:635_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:636_b086_a086_d086_i086 @atom:636_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:637_b016_a016_d016_i016 @atom:637_b016_a016_d016_i016 0.25 3.55 - pair_coeff @atom:638_b092_a092_d092_i092 @atom:638_b092_a092_d092_i092 0.054 3.473 - pair_coeff @atom:639_b093_a093_d093_i093 @atom:639_b093_a093_d093_i093 0.05 3.3 - pair_coeff @atom:640_b094_a094_d094_i094 @atom:640_b094_a094_d094_i094 0.05 3.3 - pair_coeff @atom:641_b095_a095_d095_i095 @atom:641_b095_a095_d095_i095 0.076 3.55 - pair_coeff @atom:642_b013_a013_d013_i013 @atom:642_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:643_b046_a046_d046_i046 @atom:643_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:644_b096_a096_d096_i096 @atom:644_b096_a096_d096_i096 0.06 3.75 - pair_coeff @atom:645_b097_a097_d097_i097 @atom:645_b097_a097_d097_i097 0.054 3.473 - pair_coeff @atom:646_b098_a098_d098_i098 @atom:646_b098_a098_d098_i098 0.05 3.3 - pair_coeff @atom:647_b099_a099_d099_i099 @atom:647_b099_a099_d099_i099 0.05 3.3 - pair_coeff @atom:648_b100_a100_d100_i100 @atom:648_b100_a100_d100_i100 0.04 2.95 - pair_coeff @atom:649_b047_a047_d047_i047 @atom:649_b047_a047_d047_i047 0.076 3.55 - pair_coeff @atom:650_b021_a021_d021_i021 @atom:650_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:651_b046_a046_d046_i046 @atom:651_b046_a046_d046_i046 0.03 2.42 - pair_coeff @atom:652_b091_a091_d091_i091 @atom:652_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:653_b091_a091_d091_i091 @atom:653_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:654_b091_a091_d091_i091 @atom:654_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:655_b048_a048_d048_i048 @atom:655_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:656_b049_a049_d049_i049 @atom:656_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:657_b048_a048_d048_i048 @atom:657_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:658_b049_a049_d049_i049 @atom:658_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:659_b048_a048_d048_i048 @atom:659_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:660_b001_a001_d001_i001 @atom:660_b001_a001_d001_i001 0.061 2.85 - pair_coeff @atom:661_b048_a048_d048_i048 @atom:661_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:662_b001_a001_d001_i001 @atom:662_b001_a001_d001_i001 0.061 2.85 - pair_coeff @atom:663_b065_a065_d065_i065 @atom:663_b065_a065_d065_i065 0.47 3.47 - pair_coeff @atom:664_b002_a002_d002_i002 @atom:664_b002_a002_d002_i002 0.118 3.905 - pair_coeff @atom:665_b048_a048_d048_i048 @atom:665_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:666_b013_a013_d013_i013 @atom:666_b013_a013_d013_i013 0.062 3.25 - pair_coeff @atom:667_b001_a001_d001_i001 @atom:667_b001_a001_d001_i001 0.061 2.94 - pair_coeff @atom:668_b048_a048_d048_i048 @atom:668_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:669_b001_a001_d001_i001 @atom:669_b001_a001_d001_i001 0.061 2.85 - pair_coeff @atom:670_b048_a048_d048_i048 @atom:670_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:671_b065_a065_d065_i065 @atom:671_b065_a065_d065_i065 0.47 3.47 - pair_coeff @atom:672_b048_a048_d048_i048 @atom:672_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:673_b066_a066_d066_i066 @atom:673_b066_a066_d066_i066 0.6 3.75 - pair_coeff @atom:674_b091_a091_d091_i091 @atom:674_b091_a091_d091_i091 0.066 3.5 - pair_coeff @atom:675_b015_a015_d015_i015 @atom:675_b015_a015_d015_i015 0.25 3.55 - pair_coeff @atom:676_b048_a048_d048_i048 @atom:676_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:677_b048_a048_d048_i048 @atom:677_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:678_b048_a048_d048_i048 @atom:678_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:679_b048_a048_d048_i048 @atom:679_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:680_b048_a048_d048_i048 @atom:680_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:681_b049_a049_d049_i049 @atom:681_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:682_b049_a049_d049_i049 @atom:682_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:683_b048_a048_d048_i048 @atom:683_b048_a048_d048_i048 0.05 3.55 - pair_coeff @atom:684_b055_a055_d055_i055 @atom:684_b055_a055_d055_i055 0.17 3.25 - pair_coeff @atom:685_b045_a045_d045_i045 @atom:685_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:686_b045_a045_d045_i045 @atom:686_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:687_b049_a049_d049_i049 @atom:687_b049_a049_d049_i049 0.03 2.42 - pair_coeff @atom:688_b013_a013_d013_i013 @atom:688_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:689_b013_a013_d013_i013 @atom:689_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:690_b101_a101_d101_i101 @atom:690_b101_a101_d101_i101 0.17 3.25 - pair_coeff @atom:691_b056_a056_d056_i056 @atom:691_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:692_b101_a101_d101_i101 @atom:692_b101_a101_d101_i101 0.17 3.25 - pair_coeff @atom:693_b048_a048_d048_i048 @atom:693_b048_a048_d048_i048 0.05 3.55 - pair_coeff @atom:694_b018_a018_d018_i018 @atom:694_b018_a018_d018_i018 0.17 3.2 - pair_coeff @atom:695_b019_a019_d019_i019 @atom:695_b019_a019_d019_i019 0.066 3.3 - pair_coeff @atom:696_b013_a013_d013_i013 @atom:696_b013_a013_d013_i013 0.066 3.3 - pair_coeff @atom:697_b013_a013_d013_i013 @atom:697_b013_a013_d013_i013 0.066 3.3 - pair_coeff @atom:698_b013_a013_d013_i013 @atom:698_b013_a013_d013_i013 0.066 3.3 - pair_coeff @atom:699_b013_a013_d013_i013 @atom:699_b013_a013_d013_i013 0.066 3.3 - pair_coeff @atom:700_b046_a046_d046_i046 @atom:700_b046_a046_d046_i046 0.015 2.5 - pair_coeff @atom:701_b102_a102_d102_i102 @atom:701_b102_a102_d102_i102 0.12 3.25 - pair_coeff @atom:702_b103_a103_d103_i103 @atom:702_b103_a103_d103_i103 0.17 2.96 - pair_coeff @atom:703_b013_a013_d013_i013 @atom:703_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:704_b046_a046_d046_i046 @atom:704_b046_a046_d046_i046 0.015 2.5 - pair_coeff @atom:705_b013_a013_d013_i013 @atom:705_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:706_b013_a013_d013_i013 @atom:706_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:707_b013_a013_d013_i013 @atom:707_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:708_b102_a102_d102_i102 @atom:708_b102_a102_d102_i102 0.12 3.25 - pair_coeff @atom:709_b048_a048_d048_i048 @atom:709_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:710_b013_a013_d013_i013 @atom:710_b013_a013_d013_i013 0.066 3.3 - pair_coeff @atom:711_b056_a056_d056_i056 @atom:711_b056_a056_d056_i056 0.17 3.25 - pair_coeff @atom:712_b004_a004_d004_i004 @atom:712_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:713_b003_a003_d003_i003 @atom:713_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:714_b020_a020_d020_i020 @atom:714_b020_a020_d020_i020 0.17 3.0 - pair_coeff @atom:715_b013_a013_d013_i013 @atom:715_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:716_b013_a013_d013_i013 @atom:716_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:717_b013_a013_d013_i013 @atom:717_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:718_b046_a046_d046_i046 @atom:718_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:719_b046_a046_d046_i046 @atom:719_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:720_b046_a046_d046_i046 @atom:720_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:721_b020_a020_d020_i020 @atom:721_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:722_b104_a104_d104_i104 @atom:722_b104_a104_d104_i104 0.2 3.74 - pair_coeff @atom:723_b013_a013_d013_i013 @atom:723_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:724_b013_a013_d013_i013 @atom:724_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:725_b046_a046_d046_i046 @atom:725_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:726_b064_a064_d064_i064 @atom:726_b064_a064_d064_i064 0.2 3.74 - pair_coeff @atom:727_b001_a001_d001_i001 @atom:727_b001_a001_d001_i001 0.061 3.1181 - pair_coeff @atom:728_b024_a024_d024_i024 @atom:728_b024_a024_d024_i024 0.17 3.15 - pair_coeff @atom:729_b004_a004_d004_i004 @atom:729_b004_a004_d004_i004 0.21 2.86 - pair_coeff @atom:730_b044_a044_d044_i044 @atom:730_b044_a044_d044_i044 0.17 3.3 - pair_coeff @atom:731_b044_a044_d044_i044 @atom:731_b044_a044_d044_i044 0.17 3.3 - pair_coeff @atom:732_b044_a044_d044_i044 @atom:732_b044_a044_d044_i044 0.17 3.3 - pair_coeff @atom:733_b013_a013_d013_i013 @atom:733_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:734_b013_a013_d013_i013 @atom:734_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:735_b013_a013_d013_i013 @atom:735_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:736_b013_a013_d013_i013 @atom:736_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:737_b013_a013_d013_i013 @atom:737_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:738_b013_a013_d013_i013 @atom:738_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:739_b045_a045_d045_i045 @atom:739_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:740_b045_a045_d045_i045 @atom:740_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:741_b046_a046_d046_i046 @atom:741_b046_a046_d046_i046 0.015 2.5 - pair_coeff @atom:742_b013_a013_d013_i013 @atom:742_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:743_b013_a013_d013_i013 @atom:743_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:744_b013_a013_d013_i013 @atom:744_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:745_b013_a013_d013_i013 @atom:745_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:746_b048_a048_d048_i048 @atom:746_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:747_b048_a048_d048_i048 @atom:747_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:748_b048_a048_d048_i048 @atom:748_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:749_b013_a013_d013_i013 @atom:749_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:750_b013_a013_d013_i013 @atom:750_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:751_b013_a013_d013_i013 @atom:751_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:752_b013_a013_d013_i013 @atom:752_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:753_b013_a013_d013_i013 @atom:753_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:754_b013_a013_d013_i013 @atom:754_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:755_b019_a019_d019_i019 @atom:755_b019_a019_d019_i019 0.086 3.3 - pair_coeff @atom:756_b046_a046_d046_i046 @atom:756_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:757_b019_a019_d019_i019 @atom:757_b019_a019_d019_i019 0.21 3.3 - pair_coeff @atom:758_b019_a019_d019_i019 @atom:758_b019_a019_d019_i019 0.135 3.3 - pair_coeff @atom:759_b019_a019_d019_i019 @atom:759_b019_a019_d019_i019 0.1 3.3 - pair_coeff @atom:760_b046_a046_d046_i046 @atom:760_b046_a046_d046_i046 0.015 2.5 - pair_coeff @atom:761_b051_a051_d051_i051 @atom:761_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:762_b051_a051_d051_i051 @atom:762_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:763_b051_a051_d051_i051 @atom:763_b051_a051_d051_i051 0.066 3.5 - pair_coeff @atom:764_b005_a005_d005_i005 @atom:764_b005_a005_d005_i005 0.17 3.12 - pair_coeff @atom:765_b007_a007_d007_i007 @atom:765_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:766_b105_a105_d105_i105 @atom:766_b105_a105_d105_i105 0.17 3.25 - pair_coeff @atom:767_b105_a105_d105_i105 @atom:767_b105_a105_d105_i105 0.17 3.25 - pair_coeff @atom:768_b105_a105_d105_i105 @atom:768_b105_a105_d105_i105 0.17 3.25 - pair_coeff @atom:769_b019_a019_d019_i019 @atom:769_b019_a019_d019_i019 0.21 3.3 - pair_coeff @atom:770_b053_a053_d053_i053 @atom:770_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:771_b054_a054_d054_i054 @atom:771_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:772_b013_a013_d013_i013 @atom:772_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:773_b013_a013_d013_i013 @atom:773_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:774_b013_a013_d013_i013 @atom:774_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:775_b013_a013_d013_i013 @atom:775_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:776_b084_a084_d084_i084 @atom:776_b084_a084_d084_i084 0.07 3.55 - pair_coeff @atom:777_b087_a087_d087_i087 @atom:777_b087_a087_d087_i087 0.076 3.55 - pair_coeff @atom:778_b086_a086_d086_i086 @atom:778_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:779_b086_a086_d086_i086 @atom:779_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:780_b046_a046_d046_i046 @atom:780_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:781_b013_a013_d013_i013 @atom:781_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:782_b003_a003_d003_i003 @atom:782_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:783_b053_a053_d053_i053 @atom:783_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:784_b052_a052_d052_i052 @atom:784_b052_a052_d052_i052 0.21 2.96 - pair_coeff @atom:785_b054_a054_d054_i054 @atom:785_b054_a054_d054_i054 0.0 0.0 - pair_coeff @atom:786_b001_a001_d001_i001 @atom:786_b001_a001_d001_i001 0.061 2.94 - pair_coeff @atom:787_b013_a013_d013_i013 @atom:787_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:788_b046_a046_d046_i046 @atom:788_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:789_b013_a013_d013_i013 @atom:789_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:790_b013_a013_d013_i013 @atom:790_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:791_b013_a013_d013_i013 @atom:791_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:792_b013_a013_d013_i013 @atom:792_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:793_b013_a013_d013_i013 @atom:793_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:794_b013_a013_d013_i013 @atom:794_b013_a013_d013_i013 0.097 3.5 - pair_coeff @atom:795_b001_a001_d001_i001 @atom:795_b001_a001_d001_i001 0.053 2.95 - pair_coeff @atom:796_b013_a013_d013_i013 @atom:796_b013_a013_d013_i013 0.062 3.25 - pair_coeff @atom:797_b046_a046_d046_i046 @atom:797_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:798_b013_a013_d013_i013 @atom:798_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:799_b013_a013_d013_i013 @atom:799_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:800_b021_a021_d021_i021 @atom:800_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:801_b013_a013_d013_i013 @atom:801_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:802_b046_a046_d046_i046 @atom:802_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:803_b013_a013_d013_i013 @atom:803_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:804_b013_a013_d013_i013 @atom:804_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:805_b065_a065_d065_i065 @atom:805_b065_a065_d065_i065 0.47 3.47 - pair_coeff @atom:806_b013_a013_d013_i013 @atom:806_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:807_b046_a046_d046_i046 @atom:807_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:808_b013_a013_d013_i013 @atom:808_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:809_b013_a013_d013_i013 @atom:809_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:810_b001_a001_d001_i001 @atom:810_b001_a001_d001_i001 0.061 2.94 - pair_coeff @atom:811_b021_a021_d021_i021 @atom:811_b021_a021_d021_i021 0.3 3.4 - pair_coeff @atom:812_b065_a065_d065_i065 @atom:812_b065_a065_d065_i065 0.47 3.47 - pair_coeff @atom:813_b048_a048_d048_i048 @atom:813_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:814_b020_a020_d020_i020 @atom:814_b020_a020_d020_i020 0.14 2.9 - pair_coeff @atom:815_b013_a013_d013_i013 @atom:815_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:816_b001_a001_d001_i001 @atom:816_b001_a001_d001_i001 0.06 2.9 - pair_coeff @atom:817_b024_a024_d024_i024 @atom:817_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:818_b048_a048_d048_i048 @atom:818_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:819_b013_a013_d013_i013 @atom:819_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:820_b003_a003_d003_i003 @atom:820_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:821_b003_a003_d003_i003 @atom:821_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:822_b004_a004_d004_i004 @atom:822_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:823_b024_a024_d024_i024 @atom:823_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:824_b045_a045_d045_i045 @atom:824_b045_a045_d045_i045 0.0 0.0 - pair_coeff @atom:825_b005_a005_d005_i005 @atom:825_b005_a005_d005_i005 0.17 3.12 - pair_coeff @atom:826_b007_a007_d007_i007 @atom:826_b007_a007_d007_i007 0.0 0.0 - pair_coeff @atom:827_b013_a013_d013_i013 @atom:827_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:828_b013_a013_d013_i013 @atom:828_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:829_b086_a086_d086_i086 @atom:829_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:830_b086_a086_d086_i086 @atom:830_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:831_b086_a086_d086_i086 @atom:831_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:832_b086_a086_d086_i086 @atom:832_b086_a086_d086_i086 0.07 3.55 - pair_coeff @atom:833_b048_a048_d048_i048 @atom:833_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:834_b106_a106_d106_i106 @atom:834_b106_a106_d106_i106 0.0125 1.96 - pair_coeff @atom:835_b013_a013_d013_i013 @atom:835_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:836_b013_a013_d013_i013 @atom:836_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:837_b013_a013_d013_i013 @atom:837_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:838_b066_a066_d066_i066 @atom:838_b066_a066_d066_i066 0.6 3.75 - pair_coeff @atom:839_b046_a046_d046_i046 @atom:839_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:840_b024_a024_d024_i024 @atom:840_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:841_b048_a048_d048_i048 @atom:841_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:842_b048_a048_d048_i048 @atom:842_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:843_b024_a024_d024_i024 @atom:843_b024_a024_d024_i024 0.17 3.25 - pair_coeff @atom:844_b048_a048_d048_i048 @atom:844_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:845_b003_a003_d003_i003 @atom:845_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:846_b004_a004_d004_i004 @atom:846_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:847_b107_a107_d107_i107 @atom:847_b107_a107_d107_i107 0.17 3.25 - pair_coeff @atom:848_b013_a013_d013_i013 @atom:848_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:849_b013_a013_d013_i013 @atom:849_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:850_b013_a013_d013_i013 @atom:850_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:851_b013_a013_d013_i013 @atom:851_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:852_b046_a046_d046_i046 @atom:852_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:853_b003_a003_d003_i003 @atom:853_b003_a003_d003_i003 0.105 3.75 - pair_coeff @atom:854_b004_a004_d004_i004 @atom:854_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:855_b046_a046_d046_i046 @atom:855_b046_a046_d046_i046 0.015 2.42 - pair_coeff @atom:856_b013_a013_d013_i013 @atom:856_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:857_b013_a013_d013_i013 @atom:857_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:858_b013_a013_d013_i013 @atom:858_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:859_b013_a013_d013_i013 @atom:859_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:860_b013_a013_d013_i013 @atom:860_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:861_b013_a013_d013_i013 @atom:861_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:862_b013_a013_d013_i013 @atom:862_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:863_b013_a013_d013_i013 @atom:863_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:864_b013_a013_d013_i013 @atom:864_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:865_b013_a013_d013_i013 @atom:865_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:866_b108_a108_d108_i108 @atom:866_b108_a108_d108_i108 0.1 4.0 - pair_coeff @atom:867_b108_a108_d108_i108 @atom:867_b108_a108_d108_i108 0.1 4.0 - pair_coeff @atom:868_b108_a108_d108_i108 @atom:868_b108_a108_d108_i108 0.1 4.0 - pair_coeff @atom:869_b108_a108_d108_i108 @atom:869_b108_a108_d108_i108 0.1 4.0 - pair_coeff @atom:870_b045_a045_d045_i045 @atom:870_b045_a045_d045_i045 0.03 2.5 - pair_coeff @atom:871_b013_a013_d013_i013 @atom:871_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:872_b013_a013_d013_i013 @atom:872_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:873_b013_a013_d013_i013 @atom:873_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:874_b013_a013_d013_i013 @atom:874_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:875_b001_a001_d001_i001 @atom:875_b001_a001_d001_i001 0.72 3.08 - pair_coeff @atom:876_b021_a021_d021_i021 @atom:876_b021_a021_d021_i021 0.11779 4.18 - pair_coeff @atom:877_b065_a065_d065_i065 @atom:877_b065_a065_d065_i065 0.09 4.51 - pair_coeff @atom:878_b066_a066_d066_i066 @atom:878_b066_a066_d066_i066 0.07 5.15 - pair_coeff @atom:879_b068_a068_d068_i068 @atom:879_b068_a068_d068_i068 0.018279 2.7 - pair_coeff @atom:880_b069_a069_d069_i069 @atom:880_b069_a069_d069_i069 0.002772 3.35 - pair_coeff @atom:881_b070_a070_d070_i070 @atom:881_b070_a070_d070_i070 0.000328 4.06 - pair_coeff @atom:882_b071_a071_d071_i071 @atom:882_b071_a071_d071_i071 0.000171 4.32 - pair_coeff @atom:883_b072_a072_d072_i072 @atom:883_b072_a072_d072_i072 8.1e-05 4.82 - pair_coeff @atom:884_b073_a073_d073_i073 @atom:884_b073_a073_d073_i073 0.875044 2.91 - pair_coeff @atom:885_b074_a074_d074_i074 @atom:885_b074_a074_d074_i074 0.449657 3.47 - pair_coeff @atom:886_b075_a075_d075_i075 @atom:886_b075_a075_d075_i075 0.118226 3.82 - pair_coeff @atom:887_b076_a076_d076_i076 @atom:887_b076_a076_d076_i076 0.047096 4.18 - pair_coeff @atom:888_b013_a013_d013_i013 @atom:888_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:889_b013_a013_d013_i013 @atom:889_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:890_b013_a013_d013_i013 @atom:890_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:891_b013_a013_d013_i013 @atom:891_b013_a013_d013_i013 0.066 3.5 - pair_coeff @atom:892_b046_a046_d046_i046 @atom:892_b046_a046_d046_i046 0.03 2.5 - pair_coeff @atom:893_b053_a053_d053_i053 @atom:893_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:894_b048_a048_d048_i048 @atom:894_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:895_b053_a053_d053_i053 @atom:895_b053_a053_d053_i053 0.17 3.25 - pair_coeff @atom:896_b048_a048_d048_i048 @atom:896_b048_a048_d048_i048 0.07 3.55 - pair_coeff @atom:897_b109_a109_d109_i109 @atom:897_b109_a109_d109_i109 0.076 3.55 - pair_coeff @atom:898_b109_a109_d109_i109 @atom:898_b109_a109_d109_i109 0.076 3.55 - pair_coeff @atom:899_b046_a046_d046_i046 @atom:899_b046_a046_d046_i046 0.03 2.42 - pair_coeff @atom:900_b047_a047_d047_i047 @atom:900_b047_a047_d047_i047 0.086 3.3 - pair_coeff @atom:901_b047_a047_d047_i047 @atom:901_b047_a047_d047_i047 0.086 3.3 - pair_coeff @atom:902_b047_a047_d047_i047 @atom:902_b047_a047_d047_i047 0.086 3.3 - pair_coeff @atom:903_b110_a110_d110_i110 @atom:903_b110_a110_d110_i110 0.086 3.3 - pair_coeff @atom:904_b110_a110_d110_i110 @atom:904_b110_a110_d110_i110 0.086 3.3 - pair_coeff @atom:905_b004_a004_d004_i004 @atom:905_b004_a004_d004_i004 0.21 2.96 - pair_coeff @atom:906_b013_a013_d013_i013 @atom:906_b013_a013_d013_i013 0.066 3.5 - } #(end of pair_coeffs) - - - - # ------- Bonded Interactions: ------- - # http://lammps.sandia.gov/doc/bond_harmonic.html - # Syntax: - # bond_coeff BondTypeName parameters... - - write_once("In Settings") { - bond_coeff @bond:001_002 367.0 1.38 - bond_coeff @bond:001_003 420.0 1.357 - bond_coeff @bond:001_013 367.0 1.36 - bond_coeff @bond:001_019 450.0 1.279 - bond_coeff @bond:001_025 300.0 0.3 - bond_coeff @bond:001_047 420.0 1.34 - bond_coeff @bond:001_048 420.0 1.354 - bond_coeff @bond:001_082 420.0 1.354 - bond_coeff @bond:001_083 420.0 1.354 - bond_coeff @bond:001_084 420.0 1.354 - bond_coeff @bond:001_087 420.0 1.354 - bond_coeff @bond:001_088 420.0 1.354 - bond_coeff @bond:001_108 461.0 1.57 - bond_coeff @bond:002_002 260.0 1.526 - bond_coeff @bond:002_003 317.0 1.522 - bond_coeff @bond:002_005 386.0 1.425 - bond_coeff @bond:002_006 260.0 1.526 - bond_coeff @bond:002_010 260.0 1.526 - bond_coeff @bond:002_011 317.0 1.5 - bond_coeff @bond:002_012 317.0 1.51 - bond_coeff @bond:002_013 260.0 1.526 - bond_coeff @bond:002_014 317.0 1.5 - bond_coeff @bond:002_015 222.0 1.81 - bond_coeff @bond:002_016 222.0 1.81 - bond_coeff @bond:002_020 320.0 1.425 - bond_coeff @bond:002_024 337.0 1.449 - bond_coeff @bond:002_044 382.0 1.448 - bond_coeff @bond:002_048 317.0 1.51 - bond_coeff @bond:002_051 260.0 1.526 - bond_coeff @bond:002_053 367.0 1.471 - bond_coeff @bond:002_055 337.0 1.463 - bond_coeff @bond:002_080 317.0 1.495 - bond_coeff @bond:003_003 350.0 1.51 - bond_coeff @bond:003_004 570.0 1.229 - bond_coeff @bond:003_005 450.0 1.364 - bond_coeff @bond:003_006 317.0 1.522 - bond_coeff @bond:003_010 317.0 1.522 - bond_coeff @bond:003_012 469.0 1.4 - bond_coeff @bond:003_013 317.0 1.522 - bond_coeff @bond:003_019 400.0 1.444 - bond_coeff @bond:003_020 214.0 1.327 - bond_coeff @bond:003_021 300.0 1.79 - bond_coeff @bond:003_024 490.0 1.335 - bond_coeff @bond:003_044 317.0 1.522 - bond_coeff @bond:003_046 340.0 1.09 - bond_coeff @bond:003_047 410.0 1.444 - bond_coeff @bond:003_048 400.0 1.49 - bond_coeff @bond:003_050 385.0 1.46 - bond_coeff @bond:003_052 656.0 1.25 - bond_coeff @bond:003_056 457.0 1.358 - bond_coeff @bond:003_057 418.0 1.388 - bond_coeff @bond:003_060 447.0 1.419 - bond_coeff @bond:003_065 300.0 1.98 - bond_coeff @bond:003_084 400.0 1.49 - bond_coeff @bond:003_086 385.0 1.46 - bond_coeff @bond:003_105 424.0 1.383 - bond_coeff @bond:003_107 490.0 1.335 - bond_coeff @bond:004_025 553.0 0.3 - bond_coeff @bond:004_064 525.0 1.48 - bond_coeff @bond:004_089 570.0 1.229 - bond_coeff @bond:004_110 700.0 1.171 - bond_coeff @bond:005_006 386.0 1.425 - bond_coeff @bond:005_007 553.0 0.945 - bond_coeff @bond:005_010 386.0 1.425 - bond_coeff @bond:005_013 320.0 1.41 - bond_coeff @bond:005_020 250.0 1.47 - bond_coeff @bond:005_024 400.0 1.38 - bond_coeff @bond:005_025 340.0 0.3 - bond_coeff @bond:005_044 320.0 1.45 - bond_coeff @bond:005_047 450.0 1.37 - bond_coeff @bond:005_048 450.0 1.364 - bond_coeff @bond:005_051 320.0 1.38 - bond_coeff @bond:005_064 230.0 1.61 - bond_coeff @bond:005_079 450.0 1.67 - bond_coeff @bond:005_106 94.0 1.8 - bond_coeff @bond:005_108 374.0 1.64 - bond_coeff @bond:006_006 260.0 1.526 - bond_coeff @bond:006_010 260.0 1.526 - bond_coeff @bond:006_011 317.0 1.5 - bond_coeff @bond:006_013 260.0 1.526 - bond_coeff @bond:006_014 317.0 1.5 - bond_coeff @bond:006_015 222.0 1.81 - bond_coeff @bond:006_016 222.0 1.81 - bond_coeff @bond:006_020 320.0 1.425 - bond_coeff @bond:006_024 337.0 1.449 - bond_coeff @bond:006_044 382.0 1.448 - bond_coeff @bond:006_047 317.0 1.51 - bond_coeff @bond:006_051 260.0 1.526 - bond_coeff @bond:006_053 367.0 1.471 - bond_coeff @bond:006_055 337.0 1.463 - bond_coeff @bond:006_079 222.0 1.81 - bond_coeff @bond:006_105 337.0 1.475 - bond_coeff @bond:007_020 553.0 0.945 - bond_coeff @bond:007_025 340.0 0.1 - bond_coeff @bond:009_009 530.0 1.34 - bond_coeff @bond:009_011 530.0 1.34 - bond_coeff @bond:009_014 530.0 1.34 - bond_coeff @bond:010_010 260.0 1.526 - bond_coeff @bond:010_011 317.0 1.5 - bond_coeff @bond:010_014 317.0 1.5 - bond_coeff @bond:010_020 320.0 1.425 - bond_coeff @bond:010_024 337.0 1.449 - bond_coeff @bond:010_044 382.0 1.448 - bond_coeff @bond:010_105 337.0 1.475 - bond_coeff @bond:011_011 530.0 1.34 - bond_coeff @bond:011_013 317.0 1.5 - bond_coeff @bond:011_014 530.0 1.34 - bond_coeff @bond:011_079 222.0 1.76 - bond_coeff @bond:012_012 469.0 1.4 - bond_coeff @bond:012_048 469.0 1.4 - bond_coeff @bond:012_060 469.0 1.4 - bond_coeff @bond:012_081 469.0 1.4 - bond_coeff @bond:013_013 268.0 1.529 - bond_coeff @bond:013_014 317.0 1.5 - bond_coeff @bond:013_015 222.0 1.81 - bond_coeff @bond:013_016 222.0 1.81 - bond_coeff @bond:013_018 390.0 1.43 - bond_coeff @bond:013_019 390.0 1.47 - bond_coeff @bond:013_020 320.0 1.41 - bond_coeff @bond:013_021 245.0 1.781 - bond_coeff @bond:013_022 340.0 1.79 - bond_coeff @bond:013_024 337.0 1.449 - bond_coeff @bond:013_025 340.0 0.3 - bond_coeff @bond:013_044 382.0 1.448 - bond_coeff @bond:013_046 340.0 1.09 - bond_coeff @bond:013_047 317.0 1.51 - bond_coeff @bond:013_048 317.0 1.51 - bond_coeff @bond:013_050 317.0 1.51 - bond_coeff @bond:013_051 268.0 1.529 - bond_coeff @bond:013_053 367.0 1.471 - bond_coeff @bond:013_055 337.0 1.463 - bond_coeff @bond:013_056 337.0 1.449 - bond_coeff @bond:013_057 337.0 1.475 - bond_coeff @bond:013_060 317.0 1.51 - bond_coeff @bond:013_064 212.0 1.843 - bond_coeff @bond:013_065 245.0 1.945 - bond_coeff @bond:013_066 200.0 2.19 - bond_coeff @bond:013_079 340.0 1.77 - bond_coeff @bond:013_080 317.0 1.495 - bond_coeff @bond:013_083 317.0 1.504 - bond_coeff @bond:013_084 317.0 1.504 - bond_coeff @bond:013_085 317.0 1.504 - bond_coeff @bond:013_087 317.0 1.495 - bond_coeff @bond:013_090 337.0 1.449 - bond_coeff @bond:013_091 280.0 1.51 - bond_coeff @bond:013_095 532.8 1.46 - bond_coeff @bond:013_101 382.0 1.448 - bond_coeff @bond:013_102 375.0 1.49 - bond_coeff @bond:013_104 212.0 1.82 - bond_coeff @bond:013_105 337.0 1.475 - bond_coeff @bond:013_107 337.0 1.449 - bond_coeff @bond:013_108 187.0 1.86 - bond_coeff @bond:013_109 317.0 1.51 - bond_coeff @bond:014_014 530.0 1.34 - bond_coeff @bond:015_017 274.0 1.336 - bond_coeff @bond:015_048 250.0 1.74 - bond_coeff @bond:016_016 166.0 2.038 - bond_coeff @bond:016_019 300.0 1.685 - bond_coeff @bond:016_024 250.0 1.73 - bond_coeff @bond:016_025 340.0 0.5 - bond_coeff @bond:016_047 250.0 1.76 - bond_coeff @bond:016_048 250.0 1.76 - bond_coeff @bond:016_061 250.0 1.73 - bond_coeff @bond:016_082 250.0 1.76 - bond_coeff @bond:016_084 250.0 1.74 - bond_coeff @bond:016_091 222.0 1.81 - bond_coeff @bond:016_108 144.0 2.15 - bond_coeff @bond:017_025 340.0 0.1 - bond_coeff @bond:018_018 550.0 1.12 - bond_coeff @bond:018_019 650.0 1.157 - bond_coeff @bond:018_048 400.0 1.41 - bond_coeff @bond:018_056 550.0 1.24 - bond_coeff @bond:019_019 1150.0 1.21 - bond_coeff @bond:019_021 330.0 1.637 - bond_coeff @bond:019_046 420.0 1.08 - bond_coeff @bond:019_047 400.0 1.426 - bond_coeff @bond:019_048 400.0 1.451 - bond_coeff @bond:019_050 400.0 1.426 - bond_coeff @bond:019_065 330.0 1.784 - bond_coeff @bond:019_088 400.0 1.451 - bond_coeff @bond:019_091 400.0 1.451 - bond_coeff @bond:020_020 250.0 1.47 - bond_coeff @bond:020_021 200.0 1.69 - bond_coeff @bond:020_024 320.0 1.45 - bond_coeff @bond:020_025 340.0 0.3 - bond_coeff @bond:020_044 320.0 1.45 - bond_coeff @bond:020_047 450.0 1.37 - bond_coeff @bond:020_048 450.0 1.364 - bond_coeff @bond:020_051 320.0 1.38 - bond_coeff @bond:020_060 340.0 1.36 - bond_coeff @bond:020_061 462.0 1.399 - bond_coeff @bond:020_064 230.0 1.61 - bond_coeff @bond:020_082 462.0 1.357 - bond_coeff @bond:020_084 340.0 1.36 - bond_coeff @bond:020_108 374.0 1.64 - bond_coeff @bond:021_025 300.0 0.3 - bond_coeff @bond:021_047 300.0 1.725 - bond_coeff @bond:021_048 300.0 1.725 - bond_coeff @bond:021_082 300.0 1.725 - bond_coeff @bond:021_083 300.0 1.725 - bond_coeff @bond:021_084 300.0 1.725 - bond_coeff @bond:021_087 300.0 1.725 - bond_coeff @bond:021_088 300.0 1.725 - bond_coeff @bond:021_108 223.0 2.02 - bond_coeff @bond:022_023 700.0 1.53 - bond_coeff @bond:022_025 340.0 0.5 - bond_coeff @bond:023_025 340.0 0.3 - bond_coeff @bond:023_079 700.0 1.44 - bond_coeff @bond:024_025 367.0 0.3 - bond_coeff @bond:024_045 434.0 1.01 - bond_coeff @bond:024_048 427.0 1.381 - bond_coeff @bond:024_059 427.0 1.381 - bond_coeff @bond:024_079 434.0 1.67 - bond_coeff @bond:024_084 427.0 1.381 - bond_coeff @bond:024_088 427.0 1.381 - bond_coeff @bond:024_091 337.0 1.449 - bond_coeff @bond:024_103 500.0 1.27 - bond_coeff @bond:024_106 40.0 2.05 - bond_coeff @bond:025_025 340.0 0.3 - bond_coeff @bond:025_044 340.0 0.3 - bond_coeff @bond:025_045 340.0 0.1 - bond_coeff @bond:025_046 340.0 0.3 - bond_coeff @bond:025_047 340.0 0.3 - bond_coeff @bond:025_048 367.0 0.3 - bond_coeff @bond:025_049 340.0 0.3 - bond_coeff @bond:025_053 340.0 0.3 - bond_coeff @bond:025_056 367.0 0.3 - bond_coeff @bond:025_061 367.0 0.3 - bond_coeff @bond:025_065 300.0 0.3 - bond_coeff @bond:025_103 340.0 0.1 - bond_coeff @bond:031_032 600.0 0.9572 - bond_coeff @bond:031_033 900.0 0.15 - bond_coeff @bond:031_106 40.0 2.05 - bond_coeff @bond:034_035 529.6 0.9572 - bond_coeff @bond:036_037 600.0 0.9572 - bond_coeff @bond:036_038 900.0 0.175 - bond_coeff @bond:039_040 600.0 0.9572 - bond_coeff @bond:039_041 900.0 0.7 - bond_coeff @bond:042_043 600.0 1.0 - bond_coeff @bond:044_044 350.0 1.445 - bond_coeff @bond:044_045 434.0 1.01 - bond_coeff @bond:044_048 481.0 1.34 - bond_coeff @bond:044_079 340.0 1.77 - bond_coeff @bond:044_091 382.0 1.448 - bond_coeff @bond:044_108 266.0 1.74 - bond_coeff @bond:045_053 434.0 1.01 - bond_coeff @bond:045_055 434.0 1.01 - bond_coeff @bond:045_056 434.0 1.01 - bond_coeff @bond:045_057 434.0 1.01 - bond_coeff @bond:045_101 434.0 1.01 - bond_coeff @bond:045_105 434.0 1.01 - bond_coeff @bond:045_108 166.0 1.48 - bond_coeff @bond:046_047 340.0 1.08 - bond_coeff @bond:046_050 340.0 1.08 - bond_coeff @bond:046_051 340.0 1.09 - bond_coeff @bond:046_080 340.0 1.08 - bond_coeff @bond:046_091 340.0 1.088 - bond_coeff @bond:046_095 532.8 1.084 - bond_coeff @bond:046_108 166.0 1.48 - bond_coeff @bond:046_109 340.0 1.08 - bond_coeff @bond:047_047 549.0 1.34 - bond_coeff @bond:047_048 427.0 1.433 - bond_coeff @bond:047_050 549.0 1.34 - bond_coeff @bond:047_057 448.0 1.365 - bond_coeff @bond:047_058 367.0 1.08 - bond_coeff @bond:047_065 300.0 1.9 - bond_coeff @bond:047_066 250.0 2.08 - bond_coeff @bond:047_086 385.0 1.46 - bond_coeff @bond:047_091 317.0 1.51 - bond_coeff @bond:047_105 448.0 1.365 - bond_coeff @bond:047_110 700.0 1.305 - bond_coeff @bond:048_048 469.0 1.4 - bond_coeff @bond:048_049 367.0 1.08 - bond_coeff @bond:048_050 427.0 1.433 - bond_coeff @bond:048_053 400.0 1.45 - bond_coeff @bond:048_055 481.0 1.34 - bond_coeff @bond:048_056 483.0 1.339 - bond_coeff @bond:048_057 427.0 1.381 - bond_coeff @bond:048_060 469.0 1.404 - bond_coeff @bond:048_061 414.0 1.391 - bond_coeff @bond:048_064 220.0 1.78 - bond_coeff @bond:048_065 300.0 1.87 - bond_coeff @bond:048_066 250.0 2.08 - bond_coeff @bond:048_079 340.0 1.77 - bond_coeff @bond:048_081 469.0 1.4 - bond_coeff @bond:048_084 546.0 1.367 - bond_coeff @bond:048_086 469.0 1.4 - bond_coeff @bond:048_088 469.0 1.421 - bond_coeff @bond:048_091 317.0 1.49 - bond_coeff @bond:048_101 382.0 1.385 - bond_coeff @bond:048_102 400.0 1.46 - bond_coeff @bond:048_109 427.0 1.433 - bond_coeff @bond:049_059 367.0 1.08 - bond_coeff @bond:049_062 340.0 1.08 - bond_coeff @bond:049_082 367.0 1.08 - bond_coeff @bond:049_083 367.0 1.08 - bond_coeff @bond:049_084 367.0 1.08 - bond_coeff @bond:049_085 367.0 1.08 - bond_coeff @bond:049_087 367.0 1.08 - bond_coeff @bond:049_088 367.0 1.08 - bond_coeff @bond:050_050 385.0 1.46 - bond_coeff @bond:050_056 457.0 1.29 - bond_coeff @bond:050_084 549.0 1.365 - bond_coeff @bond:050_109 385.0 1.46 - bond_coeff @bond:051_105 337.0 1.475 - bond_coeff @bond:052_064 525.0 1.48 - bond_coeff @bond:053_054 434.0 1.01 - bond_coeff @bond:054_055 434.0 1.01 - bond_coeff @bond:055_059 481.0 1.34 - bond_coeff @bond:055_082 481.0 1.34 - bond_coeff @bond:056_056 500.0 1.32 - bond_coeff @bond:056_059 502.0 1.324 - bond_coeff @bond:056_060 461.0 1.354 - bond_coeff @bond:056_082 461.0 1.354 - bond_coeff @bond:056_086 483.0 1.339 - bond_coeff @bond:056_103 550.0 1.21 - bond_coeff @bond:056_109 457.0 1.29 - bond_coeff @bond:057_060 436.0 1.374 - bond_coeff @bond:057_061 400.0 1.349 - bond_coeff @bond:057_062 440.0 1.371 - bond_coeff @bond:057_081 428.0 1.38 - bond_coeff @bond:057_082 477.0 1.343 - bond_coeff @bond:057_084 427.0 1.381 - bond_coeff @bond:057_085 427.0 1.381 - bond_coeff @bond:057_086 385.0 1.44 - bond_coeff @bond:058_083 367.0 1.08 - bond_coeff @bond:058_084 367.0 1.08 - bond_coeff @bond:059_063 367.0 1.08 - bond_coeff @bond:060_060 520.0 1.37 - bond_coeff @bond:060_061 414.0 1.391 - bond_coeff @bond:060_080 388.0 1.459 - bond_coeff @bond:060_081 447.0 1.419 - bond_coeff @bond:060_087 469.0 1.424 - bond_coeff @bond:060_105 436.0 1.374 - bond_coeff @bond:061_061 400.0 1.28 - bond_coeff @bond:061_062 529.0 1.304 - bond_coeff @bond:061_082 488.0 1.335 - bond_coeff @bond:061_083 410.0 1.394 - bond_coeff @bond:061_084 410.0 1.394 - bond_coeff @bond:061_088 410.0 1.32 - bond_coeff @bond:062_063 367.0 1.08 - bond_coeff @bond:062_105 440.0 1.371 - bond_coeff @bond:063_082 367.0 1.08 - bond_coeff @bond:064_108 108.0 2.25 - bond_coeff @bond:065_082 300.0 1.87 - bond_coeff @bond:065_083 300.0 1.87 - bond_coeff @bond:065_084 300.0 1.87 - bond_coeff @bond:065_087 300.0 1.87 - bond_coeff @bond:065_088 300.0 1.87 - bond_coeff @bond:065_108 151.0 2.19 - bond_coeff @bond:066_082 250.0 2.08 - bond_coeff @bond:066_083 250.0 2.08 - bond_coeff @bond:066_084 250.0 2.08 - bond_coeff @bond:066_087 250.0 2.08 - bond_coeff @bond:066_088 250.0 2.08 - bond_coeff @bond:066_108 108.0 2.44 - bond_coeff @bond:077_078 500.0 1.8 - bond_coeff @bond:080_084 546.0 1.352 - bond_coeff @bond:082_086 385.0 1.46 - bond_coeff @bond:082_087 520.0 1.37 - bond_coeff @bond:083_084 520.0 1.37 - bond_coeff @bond:083_086 385.0 1.46 - bond_coeff @bond:084_084 512.0 1.375 - bond_coeff @bond:084_086 385.0 1.46 - bond_coeff @bond:084_087 546.0 1.367 - bond_coeff @bond:084_088 520.0 1.37 - bond_coeff @bond:085_085 520.0 1.37 - bond_coeff @bond:086_086 385.0 1.46 - bond_coeff @bond:086_087 385.0 1.46 - bond_coeff @bond:086_088 385.0 1.46 - bond_coeff @bond:087_087 469.0 1.424 - bond_coeff @bond:087_088 469.0 1.424 - bond_coeff @bond:089_090 490.0 1.335 - bond_coeff @bond:089_091 317.0 1.522 - bond_coeff @bond:090_091 337.0 1.449 - bond_coeff @bond:091_091 260.0 1.52 - bond_coeff @bond:102_103 550.0 1.225 - bond_coeff @bond:108_108 94.0 2.32 - bond_coeff @bond:109_109 549.0 1.345 - } #(end of bond_coeffs) - - # Rules for assigning bond types by atom type: - # BondTypeName AtomType1 AtomType2 - # (* = wildcard) - - write_once("Data Bonds By Type") { - @bond:001_002 @atom:*_b001*_a*_d*_i* @atom:*_b002*_a*_d*_i* - @bond:001_003 @atom:*_b001*_a*_d*_i* @atom:*_b003*_a*_d*_i* - @bond:001_013 @atom:*_b001*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:001_019 @atom:*_b001*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:001_025 @atom:*_b001*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:001_047 @atom:*_b001*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:001_048 @atom:*_b001*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:001_082 @atom:*_b001*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:001_083 @atom:*_b001*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:001_084 @atom:*_b001*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:001_087 @atom:*_b001*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:001_088 @atom:*_b001*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:001_108 @atom:*_b001*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:002_002 @atom:*_b002*_a*_d*_i* @atom:*_b002*_a*_d*_i* - @bond:002_003 @atom:*_b002*_a*_d*_i* @atom:*_b003*_a*_d*_i* - @bond:002_005 @atom:*_b002*_a*_d*_i* @atom:*_b005*_a*_d*_i* - @bond:002_006 @atom:*_b002*_a*_d*_i* @atom:*_b006*_a*_d*_i* - @bond:002_010 @atom:*_b002*_a*_d*_i* @atom:*_b010*_a*_d*_i* - @bond:002_011 @atom:*_b002*_a*_d*_i* @atom:*_b011*_a*_d*_i* - @bond:002_012 @atom:*_b002*_a*_d*_i* @atom:*_b012*_a*_d*_i* - @bond:002_013 @atom:*_b002*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:002_014 @atom:*_b002*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:002_015 @atom:*_b002*_a*_d*_i* @atom:*_b015*_a*_d*_i* - @bond:002_016 @atom:*_b002*_a*_d*_i* @atom:*_b016*_a*_d*_i* - @bond:002_020 @atom:*_b002*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:002_024 @atom:*_b002*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:002_044 @atom:*_b002*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:002_048 @atom:*_b002*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:002_051 @atom:*_b002*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:002_053 @atom:*_b002*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:002_055 @atom:*_b002*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:002_080 @atom:*_b002*_a*_d*_i* @atom:*_b080*_a*_d*_i* - @bond:003_003 @atom:*_b003*_a*_d*_i* @atom:*_b003*_a*_d*_i* - @bond:003_004 @atom:*_b003*_a*_d*_i* @atom:*_b004*_a*_d*_i* - @bond:003_005 @atom:*_b003*_a*_d*_i* @atom:*_b005*_a*_d*_i* - @bond:003_006 @atom:*_b003*_a*_d*_i* @atom:*_b006*_a*_d*_i* - @bond:003_010 @atom:*_b003*_a*_d*_i* @atom:*_b010*_a*_d*_i* - @bond:003_012 @atom:*_b003*_a*_d*_i* @atom:*_b012*_a*_d*_i* - @bond:003_013 @atom:*_b003*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:003_019 @atom:*_b003*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:003_020 @atom:*_b003*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:003_021 @atom:*_b003*_a*_d*_i* @atom:*_b021*_a*_d*_i* - @bond:003_024 @atom:*_b003*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:003_044 @atom:*_b003*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:003_046 @atom:*_b003*_a*_d*_i* @atom:*_b046*_a*_d*_i* - @bond:003_047 @atom:*_b003*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:003_048 @atom:*_b003*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:003_050 @atom:*_b003*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:003_052 @atom:*_b003*_a*_d*_i* @atom:*_b052*_a*_d*_i* - @bond:003_056 @atom:*_b003*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:003_057 @atom:*_b003*_a*_d*_i* @atom:*_b057*_a*_d*_i* - @bond:003_060 @atom:*_b003*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:003_065 @atom:*_b003*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:003_084 @atom:*_b003*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:003_086 @atom:*_b003*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:003_105 @atom:*_b003*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:003_107 @atom:*_b003*_a*_d*_i* @atom:*_b107*_a*_d*_i* - @bond:004_025 @atom:*_b004*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:004_064 @atom:*_b004*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:004_089 @atom:*_b004*_a*_d*_i* @atom:*_b089*_a*_d*_i* - @bond:004_110 @atom:*_b004*_a*_d*_i* @atom:*_b110*_a*_d*_i* - @bond:005_006 @atom:*_b005*_a*_d*_i* @atom:*_b006*_a*_d*_i* - @bond:005_007 @atom:*_b005*_a*_d*_i* @atom:*_b007*_a*_d*_i* - @bond:005_010 @atom:*_b005*_a*_d*_i* @atom:*_b010*_a*_d*_i* - @bond:005_013 @atom:*_b005*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:005_020 @atom:*_b005*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:005_024 @atom:*_b005*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:005_025 @atom:*_b005*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:005_044 @atom:*_b005*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:005_047 @atom:*_b005*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:005_048 @atom:*_b005*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:005_051 @atom:*_b005*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:005_064 @atom:*_b005*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:005_079 @atom:*_b005*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:005_106 @atom:*_b005*_a*_d*_i* @atom:*_b106*_a*_d*_i* - @bond:005_108 @atom:*_b005*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:006_006 @atom:*_b006*_a*_d*_i* @atom:*_b006*_a*_d*_i* - @bond:006_010 @atom:*_b006*_a*_d*_i* @atom:*_b010*_a*_d*_i* - @bond:006_011 @atom:*_b006*_a*_d*_i* @atom:*_b011*_a*_d*_i* - @bond:006_013 @atom:*_b006*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:006_014 @atom:*_b006*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:006_015 @atom:*_b006*_a*_d*_i* @atom:*_b015*_a*_d*_i* - @bond:006_016 @atom:*_b006*_a*_d*_i* @atom:*_b016*_a*_d*_i* - @bond:006_020 @atom:*_b006*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:006_024 @atom:*_b006*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:006_044 @atom:*_b006*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:006_047 @atom:*_b006*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:006_051 @atom:*_b006*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:006_053 @atom:*_b006*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:006_055 @atom:*_b006*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:006_079 @atom:*_b006*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:006_105 @atom:*_b006*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:007_020 @atom:*_b007*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:007_025 @atom:*_b007*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:009_009 @atom:*_b009*_a*_d*_i* @atom:*_b009*_a*_d*_i* - @bond:009_011 @atom:*_b009*_a*_d*_i* @atom:*_b011*_a*_d*_i* - @bond:009_014 @atom:*_b009*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:010_010 @atom:*_b010*_a*_d*_i* @atom:*_b010*_a*_d*_i* - @bond:010_011 @atom:*_b010*_a*_d*_i* @atom:*_b011*_a*_d*_i* - @bond:010_014 @atom:*_b010*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:010_020 @atom:*_b010*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:010_024 @atom:*_b010*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:010_044 @atom:*_b010*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:010_105 @atom:*_b010*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:011_011 @atom:*_b011*_a*_d*_i* @atom:*_b011*_a*_d*_i* - @bond:011_013 @atom:*_b011*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:011_014 @atom:*_b011*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:011_079 @atom:*_b011*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:012_012 @atom:*_b012*_a*_d*_i* @atom:*_b012*_a*_d*_i* - @bond:012_048 @atom:*_b012*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:012_060 @atom:*_b012*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:012_081 @atom:*_b012*_a*_d*_i* @atom:*_b081*_a*_d*_i* - @bond:013_013 @atom:*_b013*_a*_d*_i* @atom:*_b013*_a*_d*_i* - @bond:013_014 @atom:*_b013*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:013_015 @atom:*_b013*_a*_d*_i* @atom:*_b015*_a*_d*_i* - @bond:013_016 @atom:*_b013*_a*_d*_i* @atom:*_b016*_a*_d*_i* - @bond:013_018 @atom:*_b013*_a*_d*_i* @atom:*_b018*_a*_d*_i* - @bond:013_019 @atom:*_b013*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:013_020 @atom:*_b013*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:013_021 @atom:*_b013*_a*_d*_i* @atom:*_b021*_a*_d*_i* - @bond:013_022 @atom:*_b013*_a*_d*_i* @atom:*_b022*_a*_d*_i* - @bond:013_024 @atom:*_b013*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:013_025 @atom:*_b013*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:013_044 @atom:*_b013*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:013_046 @atom:*_b013*_a*_d*_i* @atom:*_b046*_a*_d*_i* - @bond:013_047 @atom:*_b013*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:013_048 @atom:*_b013*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:013_050 @atom:*_b013*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:013_051 @atom:*_b013*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:013_053 @atom:*_b013*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:013_055 @atom:*_b013*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:013_056 @atom:*_b013*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:013_057 @atom:*_b013*_a*_d*_i* @atom:*_b057*_a*_d*_i* - @bond:013_060 @atom:*_b013*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:013_064 @atom:*_b013*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:013_065 @atom:*_b013*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:013_066 @atom:*_b013*_a*_d*_i* @atom:*_b066*_a*_d*_i* - @bond:013_079 @atom:*_b013*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:013_080 @atom:*_b013*_a*_d*_i* @atom:*_b080*_a*_d*_i* - @bond:013_083 @atom:*_b013*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:013_084 @atom:*_b013*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:013_085 @atom:*_b013*_a*_d*_i* @atom:*_b085*_a*_d*_i* - @bond:013_087 @atom:*_b013*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:013_090 @atom:*_b013*_a*_d*_i* @atom:*_b090*_a*_d*_i* - @bond:013_091 @atom:*_b013*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:013_095 @atom:*_b013*_a*_d*_i* @atom:*_b095*_a*_d*_i* - @bond:013_101 @atom:*_b013*_a*_d*_i* @atom:*_b101*_a*_d*_i* - @bond:013_102 @atom:*_b013*_a*_d*_i* @atom:*_b102*_a*_d*_i* - @bond:013_104 @atom:*_b013*_a*_d*_i* @atom:*_b104*_a*_d*_i* - @bond:013_105 @atom:*_b013*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:013_107 @atom:*_b013*_a*_d*_i* @atom:*_b107*_a*_d*_i* - @bond:013_108 @atom:*_b013*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:013_109 @atom:*_b013*_a*_d*_i* @atom:*_b109*_a*_d*_i* - @bond:014_014 @atom:*_b014*_a*_d*_i* @atom:*_b014*_a*_d*_i* - @bond:015_017 @atom:*_b015*_a*_d*_i* @atom:*_b017*_a*_d*_i* - @bond:015_048 @atom:*_b015*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:016_016 @atom:*_b016*_a*_d*_i* @atom:*_b016*_a*_d*_i* - @bond:016_019 @atom:*_b016*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:016_024 @atom:*_b016*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:016_025 @atom:*_b016*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:016_047 @atom:*_b016*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:016_048 @atom:*_b016*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:016_061 @atom:*_b016*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:016_082 @atom:*_b016*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:016_084 @atom:*_b016*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:016_091 @atom:*_b016*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:016_108 @atom:*_b016*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:017_025 @atom:*_b017*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:018_018 @atom:*_b018*_a*_d*_i* @atom:*_b018*_a*_d*_i* - @bond:018_019 @atom:*_b018*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:018_048 @atom:*_b018*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:018_056 @atom:*_b018*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:019_019 @atom:*_b019*_a*_d*_i* @atom:*_b019*_a*_d*_i* - @bond:019_021 @atom:*_b019*_a*_d*_i* @atom:*_b021*_a*_d*_i* - @bond:019_046 @atom:*_b019*_a*_d*_i* @atom:*_b046*_a*_d*_i* - @bond:019_047 @atom:*_b019*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:019_048 @atom:*_b019*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:019_050 @atom:*_b019*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:019_065 @atom:*_b019*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:019_088 @atom:*_b019*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:019_091 @atom:*_b019*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:020_020 @atom:*_b020*_a*_d*_i* @atom:*_b020*_a*_d*_i* - @bond:020_021 @atom:*_b020*_a*_d*_i* @atom:*_b021*_a*_d*_i* - @bond:020_024 @atom:*_b020*_a*_d*_i* @atom:*_b024*_a*_d*_i* - @bond:020_025 @atom:*_b020*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:020_044 @atom:*_b020*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:020_047 @atom:*_b020*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:020_048 @atom:*_b020*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:020_051 @atom:*_b020*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:020_060 @atom:*_b020*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:020_061 @atom:*_b020*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:020_064 @atom:*_b020*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:020_082 @atom:*_b020*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:020_084 @atom:*_b020*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:020_108 @atom:*_b020*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:021_025 @atom:*_b021*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:021_047 @atom:*_b021*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:021_048 @atom:*_b021*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:021_082 @atom:*_b021*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:021_083 @atom:*_b021*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:021_084 @atom:*_b021*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:021_087 @atom:*_b021*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:021_088 @atom:*_b021*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:021_108 @atom:*_b021*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:022_023 @atom:*_b022*_a*_d*_i* @atom:*_b023*_a*_d*_i* - @bond:022_025 @atom:*_b022*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:023_025 @atom:*_b023*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:023_079 @atom:*_b023*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:024_025 @atom:*_b024*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:024_045 @atom:*_b024*_a*_d*_i* @atom:*_b045*_a*_d*_i* - @bond:024_048 @atom:*_b024*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:024_059 @atom:*_b024*_a*_d*_i* @atom:*_b059*_a*_d*_i* - @bond:024_079 @atom:*_b024*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:024_084 @atom:*_b024*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:024_088 @atom:*_b024*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:024_091 @atom:*_b024*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:024_103 @atom:*_b024*_a*_d*_i* @atom:*_b103*_a*_d*_i* - @bond:024_106 @atom:*_b024*_a*_d*_i* @atom:*_b106*_a*_d*_i* - @bond:025_025 @atom:*_b025*_a*_d*_i* @atom:*_b025*_a*_d*_i* - @bond:025_044 @atom:*_b025*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:025_045 @atom:*_b025*_a*_d*_i* @atom:*_b045*_a*_d*_i* - @bond:025_046 @atom:*_b025*_a*_d*_i* @atom:*_b046*_a*_d*_i* - @bond:025_047 @atom:*_b025*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:025_048 @atom:*_b025*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:025_049 @atom:*_b025*_a*_d*_i* @atom:*_b049*_a*_d*_i* - @bond:025_053 @atom:*_b025*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:025_056 @atom:*_b025*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:025_061 @atom:*_b025*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:025_065 @atom:*_b025*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:025_103 @atom:*_b025*_a*_d*_i* @atom:*_b103*_a*_d*_i* - @bond:031_032 @atom:*_b031*_a*_d*_i* @atom:*_b032*_a*_d*_i* - @bond:031_033 @atom:*_b031*_a*_d*_i* @atom:*_b033*_a*_d*_i* - @bond:031_106 @atom:*_b031*_a*_d*_i* @atom:*_b106*_a*_d*_i* - @bond:034_035 @atom:*_b034*_a*_d*_i* @atom:*_b035*_a*_d*_i* - @bond:036_037 @atom:*_b036*_a*_d*_i* @atom:*_b037*_a*_d*_i* - @bond:036_038 @atom:*_b036*_a*_d*_i* @atom:*_b038*_a*_d*_i* - @bond:039_040 @atom:*_b039*_a*_d*_i* @atom:*_b040*_a*_d*_i* - @bond:039_041 @atom:*_b039*_a*_d*_i* @atom:*_b041*_a*_d*_i* - @bond:042_043 @atom:*_b042*_a*_d*_i* @atom:*_b043*_a*_d*_i* - @bond:044_044 @atom:*_b044*_a*_d*_i* @atom:*_b044*_a*_d*_i* - @bond:044_045 @atom:*_b044*_a*_d*_i* @atom:*_b045*_a*_d*_i* - @bond:044_048 @atom:*_b044*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:044_079 @atom:*_b044*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:044_091 @atom:*_b044*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:044_108 @atom:*_b044*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:045_053 @atom:*_b045*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:045_055 @atom:*_b045*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:045_056 @atom:*_b045*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:045_057 @atom:*_b045*_a*_d*_i* @atom:*_b057*_a*_d*_i* - @bond:045_101 @atom:*_b045*_a*_d*_i* @atom:*_b101*_a*_d*_i* - @bond:045_105 @atom:*_b045*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:045_108 @atom:*_b045*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:046_047 @atom:*_b046*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:046_050 @atom:*_b046*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:046_051 @atom:*_b046*_a*_d*_i* @atom:*_b051*_a*_d*_i* - @bond:046_080 @atom:*_b046*_a*_d*_i* @atom:*_b080*_a*_d*_i* - @bond:046_091 @atom:*_b046*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:046_095 @atom:*_b046*_a*_d*_i* @atom:*_b095*_a*_d*_i* - @bond:046_108 @atom:*_b046*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:046_109 @atom:*_b046*_a*_d*_i* @atom:*_b109*_a*_d*_i* - @bond:047_047 @atom:*_b047*_a*_d*_i* @atom:*_b047*_a*_d*_i* - @bond:047_048 @atom:*_b047*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:047_050 @atom:*_b047*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:047_057 @atom:*_b047*_a*_d*_i* @atom:*_b057*_a*_d*_i* - @bond:047_058 @atom:*_b047*_a*_d*_i* @atom:*_b058*_a*_d*_i* - @bond:047_065 @atom:*_b047*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:047_066 @atom:*_b047*_a*_d*_i* @atom:*_b066*_a*_d*_i* - @bond:047_086 @atom:*_b047*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:047_091 @atom:*_b047*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:047_105 @atom:*_b047*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:047_110 @atom:*_b047*_a*_d*_i* @atom:*_b110*_a*_d*_i* - @bond:048_048 @atom:*_b048*_a*_d*_i* @atom:*_b048*_a*_d*_i* - @bond:048_049 @atom:*_b048*_a*_d*_i* @atom:*_b049*_a*_d*_i* - @bond:048_050 @atom:*_b048*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:048_053 @atom:*_b048*_a*_d*_i* @atom:*_b053*_a*_d*_i* - @bond:048_055 @atom:*_b048*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:048_056 @atom:*_b048*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:048_057 @atom:*_b048*_a*_d*_i* @atom:*_b057*_a*_d*_i* - @bond:048_060 @atom:*_b048*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:048_061 @atom:*_b048*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:048_064 @atom:*_b048*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:048_065 @atom:*_b048*_a*_d*_i* @atom:*_b065*_a*_d*_i* - @bond:048_066 @atom:*_b048*_a*_d*_i* @atom:*_b066*_a*_d*_i* - @bond:048_079 @atom:*_b048*_a*_d*_i* @atom:*_b079*_a*_d*_i* - @bond:048_081 @atom:*_b048*_a*_d*_i* @atom:*_b081*_a*_d*_i* - @bond:048_084 @atom:*_b048*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:048_086 @atom:*_b048*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:048_088 @atom:*_b048*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:048_091 @atom:*_b048*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:048_101 @atom:*_b048*_a*_d*_i* @atom:*_b101*_a*_d*_i* - @bond:048_102 @atom:*_b048*_a*_d*_i* @atom:*_b102*_a*_d*_i* - @bond:048_109 @atom:*_b048*_a*_d*_i* @atom:*_b109*_a*_d*_i* - @bond:049_059 @atom:*_b049*_a*_d*_i* @atom:*_b059*_a*_d*_i* - @bond:049_062 @atom:*_b049*_a*_d*_i* @atom:*_b062*_a*_d*_i* - @bond:049_082 @atom:*_b049*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:049_083 @atom:*_b049*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:049_084 @atom:*_b049*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:049_085 @atom:*_b049*_a*_d*_i* @atom:*_b085*_a*_d*_i* - @bond:049_087 @atom:*_b049*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:049_088 @atom:*_b049*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:050_050 @atom:*_b050*_a*_d*_i* @atom:*_b050*_a*_d*_i* - @bond:050_056 @atom:*_b050*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:050_084 @atom:*_b050*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:050_109 @atom:*_b050*_a*_d*_i* @atom:*_b109*_a*_d*_i* - @bond:051_105 @atom:*_b051*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:052_064 @atom:*_b052*_a*_d*_i* @atom:*_b064*_a*_d*_i* - @bond:053_054 @atom:*_b053*_a*_d*_i* @atom:*_b054*_a*_d*_i* - @bond:054_055 @atom:*_b054*_a*_d*_i* @atom:*_b055*_a*_d*_i* - @bond:055_059 @atom:*_b055*_a*_d*_i* @atom:*_b059*_a*_d*_i* - @bond:055_082 @atom:*_b055*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:056_056 @atom:*_b056*_a*_d*_i* @atom:*_b056*_a*_d*_i* - @bond:056_059 @atom:*_b056*_a*_d*_i* @atom:*_b059*_a*_d*_i* - @bond:056_060 @atom:*_b056*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:056_082 @atom:*_b056*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:056_086 @atom:*_b056*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:056_103 @atom:*_b056*_a*_d*_i* @atom:*_b103*_a*_d*_i* - @bond:056_109 @atom:*_b056*_a*_d*_i* @atom:*_b109*_a*_d*_i* - @bond:057_060 @atom:*_b057*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:057_061 @atom:*_b057*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:057_062 @atom:*_b057*_a*_d*_i* @atom:*_b062*_a*_d*_i* - @bond:057_081 @atom:*_b057*_a*_d*_i* @atom:*_b081*_a*_d*_i* - @bond:057_082 @atom:*_b057*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:057_084 @atom:*_b057*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:057_085 @atom:*_b057*_a*_d*_i* @atom:*_b085*_a*_d*_i* - @bond:057_086 @atom:*_b057*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:058_083 @atom:*_b058*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:058_084 @atom:*_b058*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:059_063 @atom:*_b059*_a*_d*_i* @atom:*_b063*_a*_d*_i* - @bond:060_060 @atom:*_b060*_a*_d*_i* @atom:*_b060*_a*_d*_i* - @bond:060_061 @atom:*_b060*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:060_080 @atom:*_b060*_a*_d*_i* @atom:*_b080*_a*_d*_i* - @bond:060_081 @atom:*_b060*_a*_d*_i* @atom:*_b081*_a*_d*_i* - @bond:060_087 @atom:*_b060*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:060_105 @atom:*_b060*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:061_061 @atom:*_b061*_a*_d*_i* @atom:*_b061*_a*_d*_i* - @bond:061_062 @atom:*_b061*_a*_d*_i* @atom:*_b062*_a*_d*_i* - @bond:061_082 @atom:*_b061*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:061_083 @atom:*_b061*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:061_084 @atom:*_b061*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:061_088 @atom:*_b061*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:062_063 @atom:*_b062*_a*_d*_i* @atom:*_b063*_a*_d*_i* - @bond:062_105 @atom:*_b062*_a*_d*_i* @atom:*_b105*_a*_d*_i* - @bond:063_082 @atom:*_b063*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:064_108 @atom:*_b064*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:065_082 @atom:*_b065*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:065_083 @atom:*_b065*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:065_084 @atom:*_b065*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:065_087 @atom:*_b065*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:065_088 @atom:*_b065*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:065_108 @atom:*_b065*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:066_082 @atom:*_b066*_a*_d*_i* @atom:*_b082*_a*_d*_i* - @bond:066_083 @atom:*_b066*_a*_d*_i* @atom:*_b083*_a*_d*_i* - @bond:066_084 @atom:*_b066*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:066_087 @atom:*_b066*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:066_088 @atom:*_b066*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:066_108 @atom:*_b066*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:077_078 @atom:*_b077*_a*_d*_i* @atom:*_b078*_a*_d*_i* - @bond:080_084 @atom:*_b080*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:082_086 @atom:*_b082*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:082_087 @atom:*_b082*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:083_084 @atom:*_b083*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:083_086 @atom:*_b083*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:084_084 @atom:*_b084*_a*_d*_i* @atom:*_b084*_a*_d*_i* - @bond:084_086 @atom:*_b084*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:084_087 @atom:*_b084*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:084_088 @atom:*_b084*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:085_085 @atom:*_b085*_a*_d*_i* @atom:*_b085*_a*_d*_i* - @bond:086_086 @atom:*_b086*_a*_d*_i* @atom:*_b086*_a*_d*_i* - @bond:086_087 @atom:*_b086*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:086_088 @atom:*_b086*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:087_087 @atom:*_b087*_a*_d*_i* @atom:*_b087*_a*_d*_i* - @bond:087_088 @atom:*_b087*_a*_d*_i* @atom:*_b088*_a*_d*_i* - @bond:089_090 @atom:*_b089*_a*_d*_i* @atom:*_b090*_a*_d*_i* - @bond:089_091 @atom:*_b089*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:090_091 @atom:*_b090*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:091_091 @atom:*_b091*_a*_d*_i* @atom:*_b091*_a*_d*_i* - @bond:102_103 @atom:*_b102*_a*_d*_i* @atom:*_b103*_a*_d*_i* - @bond:108_108 @atom:*_b108*_a*_d*_i* @atom:*_b108*_a*_d*_i* - @bond:109_109 @atom:*_b109*_a*_d*_i* @atom:*_b109*_a*_d*_i* - } #(end of bonds by type) - - - - - # ------- Angle Interactions: ------- - # http://lammps.sandia.gov/doc/angle_harmonic.html - # Syntax: - # angle_coeff AngleTypeName parameters... - - write_once("In Settings") { - angle_coeff @angle:025_001_025 33.0 109.47 - angle_coeff @angle:001_002_002 50.0 109.5 - angle_coeff @angle:002_002_002 63.0 112.4 - angle_coeff @angle:002_002_003 63.0 112.4 - angle_coeff @angle:002_002_005 80.0 109.5 - angle_coeff @angle:002_002_006 63.0 112.4 - angle_coeff @angle:006_002_006 63.0 112.4 - angle_coeff @angle:005_002_006 80.0 109.5 - angle_coeff @angle:002_002_010 63.0 112.4 - angle_coeff @angle:003_002_010 63.0 112.4 - angle_coeff @angle:006_002_010 63.0 112.4 - angle_coeff @angle:010_002_010 63.0 112.4 - angle_coeff @angle:005_002_010 80.0 109.5 - angle_coeff @angle:010_002_012 63.0 114.0 - angle_coeff @angle:006_002_013 63.0 112.4 - angle_coeff @angle:010_002_015 50.0 108.6 - angle_coeff @angle:002_002_016 50.0 114.7 - angle_coeff @angle:010_002_016 50.0 114.7 - angle_coeff @angle:002_002_020 80.0 109.5 - angle_coeff @angle:006_002_020 80.0 109.5 - angle_coeff @angle:010_002_020 80.0 109.5 - angle_coeff @angle:003_002_024 80.0 110.3 - angle_coeff @angle:002_002_024 80.0 111.2 - angle_coeff @angle:002_002_044 56.2 109.47 - angle_coeff @angle:006_002_044 56.2 109.47 - angle_coeff @angle:010_002_044 56.2 109.47 - angle_coeff @angle:013_002_044 56.2 109.47 - angle_coeff @angle:003_002_044 80.0 111.2 - angle_coeff @angle:002_002_048 63.0 112.4 - angle_coeff @angle:010_002_048 63.0 114.0 - angle_coeff @angle:002_002_051 63.0 112.4 - angle_coeff @angle:006_002_051 63.0 112.4 - angle_coeff @angle:002_002_053 80.0 111.2 - angle_coeff @angle:002_002_055 80.0 111.2 - angle_coeff @angle:010_002_080 63.0 115.6 - angle_coeff @angle:002_003_004 80.0 120.4 - angle_coeff @angle:001_003_004 80.0 121.0 - angle_coeff @angle:003_003_004 80.0 121.4 - angle_coeff @angle:004_003_004 80.0 126.0 - angle_coeff @angle:004_003_005 80.0 121.0 - angle_coeff @angle:004_003_006 80.0 120.4 - angle_coeff @angle:005_003_010 70.0 115.0 - angle_coeff @angle:004_003_010 80.0 120.4 - angle_coeff @angle:005_003_012 70.0 120.0 - angle_coeff @angle:012_003_012 85.0 120.0 - angle_coeff @angle:005_003_013 70.0 108.0 - angle_coeff @angle:013_003_013 70.0 116.0 - angle_coeff @angle:001_003_013 80.0 111.0 - angle_coeff @angle:003_003_013 80.0 117.2 - angle_coeff @angle:004_003_013 80.0 120.4 - angle_coeff @angle:010_003_020 81.0 111.4 - angle_coeff @angle:013_003_020 81.0 111.4 - angle_coeff @angle:004_003_020 83.0 123.4 - angle_coeff @angle:013_003_021 75.0 109.0 - angle_coeff @angle:004_003_021 75.0 119.0 - angle_coeff @angle:024_003_024 70.0 114.2 - angle_coeff @angle:002_003_024 70.0 116.6 - angle_coeff @angle:003_003_024 70.0 116.6 - angle_coeff @angle:006_003_024 70.0 116.6 - angle_coeff @angle:010_003_024 70.0 116.6 - angle_coeff @angle:013_003_024 70.0 116.6 - angle_coeff @angle:004_003_024 80.0 122.9 - angle_coeff @angle:020_003_024 81.0 111.4 - angle_coeff @angle:013_003_044 70.0 116.0 - angle_coeff @angle:004_003_044 80.0 120.4 - angle_coeff @angle:013_003_046 35.0 115.0 - angle_coeff @angle:046_003_046 35.0 115.0 - angle_coeff @angle:004_003_046 35.0 123.0 - angle_coeff @angle:024_003_046 40.0 114.0 - angle_coeff @angle:005_003_046 40.0 115.0 - angle_coeff @angle:020_003_046 40.0 115.0 - angle_coeff @angle:024_003_047 70.0 115.5 - angle_coeff @angle:004_003_047 80.0 125.3 - angle_coeff @angle:046_003_048 35.0 115.0 - angle_coeff @angle:024_003_048 70.0 115.5 - angle_coeff @angle:013_003_048 70.0 116.0 - angle_coeff @angle:005_003_048 70.0 120.0 - angle_coeff @angle:004_003_048 80.0 120.4 - angle_coeff @angle:020_003_048 81.0 111.4 - angle_coeff @angle:048_003_048 85.0 120.0 - angle_coeff @angle:013_003_050 70.0 116.0 - angle_coeff @angle:046_003_050 80.0 116.0 - angle_coeff @angle:004_003_050 80.0 124.0 - angle_coeff @angle:010_003_052 65.0 117.0 - angle_coeff @angle:002_003_052 70.0 117.0 - angle_coeff @angle:006_003_052 70.0 117.0 - angle_coeff @angle:013_003_052 70.0 117.0 - angle_coeff @angle:048_003_052 70.0 117.0 - angle_coeff @angle:004_003_052 80.0 126.0 - angle_coeff @angle:052_003_052 80.0 126.0 - angle_coeff @angle:046_003_056 35.0 122.0 - angle_coeff @angle:004_003_056 80.0 122.5 - angle_coeff @angle:047_003_057 70.0 114.1 - angle_coeff @angle:056_003_057 70.0 118.6 - angle_coeff @angle:057_003_057 70.0 118.6 - angle_coeff @angle:004_003_057 80.0 120.6 - angle_coeff @angle:024_003_060 70.0 111.3 - angle_coeff @angle:057_003_060 70.0 111.3 - angle_coeff @angle:004_003_060 80.0 128.8 - angle_coeff @angle:013_003_065 75.0 109.0 - angle_coeff @angle:004_003_065 75.0 119.0 - angle_coeff @angle:044_003_084 70.0 116.0 - angle_coeff @angle:004_003_084 80.0 120.4 - angle_coeff @angle:004_003_087 80.0 128.2 - angle_coeff @angle:057_003_105 70.0 115.4 - angle_coeff @angle:056_003_105 70.0 118.6 - angle_coeff @angle:004_003_105 80.0 120.9 - angle_coeff @angle:013_003_107 70.0 116.6 - angle_coeff @angle:004_003_107 80.0 122.9 - angle_coeff @angle:025_004_025 10.0 117.0 - angle_coeff @angle:003_004_025 35.0 113.0 - angle_coeff @angle:003_005_007 35.0 113.0 - angle_coeff @angle:002_005_007 55.0 108.5 - angle_coeff @angle:006_005_007 55.0 108.5 - angle_coeff @angle:007_005_010 55.0 108.5 - angle_coeff @angle:007_005_013 55.0 108.5 - angle_coeff @angle:007_005_024 49.0 105.4 - angle_coeff @angle:025_005_025 5.0 109.47 - angle_coeff @angle:007_005_025 10.0 109.47 - angle_coeff @angle:013_005_025 10.0 109.47 - angle_coeff @angle:007_005_047 35.0 109.0 - angle_coeff @angle:025_005_048 10.0 109.47 - angle_coeff @angle:007_005_048 35.0 113.0 - angle_coeff @angle:007_005_051 55.0 108.5 - angle_coeff @angle:007_005_064 55.0 108.5 - angle_coeff @angle:013_005_064 100.0 120.5 - angle_coeff @angle:007_005_079 74.0 110.0 - angle_coeff @angle:007_005_106 100.0 126.0 - angle_coeff @angle:005_007_025 10.0 109.47 - angle_coeff @angle:025_007_025 33.0 109.47 - angle_coeff @angle:002_010_002 63.0 112.4 - angle_coeff @angle:002_010_003 63.0 111.1 - angle_coeff @angle:002_010_005 80.0 109.5 - angle_coeff @angle:003_010_006 63.0 111.1 - angle_coeff @angle:006_010_006 63.0 111.5 - angle_coeff @angle:002_010_006 63.0 112.4 - angle_coeff @angle:005_010_006 80.0 109.5 - angle_coeff @angle:003_010_010 63.0 111.1 - angle_coeff @angle:002_010_010 63.0 111.5 - angle_coeff @angle:006_010_010 63.0 111.5 - angle_coeff @angle:010_010_010 63.0 111.5 - angle_coeff @angle:005_010_010 80.0 109.5 - angle_coeff @angle:002_010_020 80.0 109.5 - angle_coeff @angle:006_010_020 80.0 109.5 - angle_coeff @angle:010_010_020 80.0 109.5 - angle_coeff @angle:003_010_024 63.0 110.1 - angle_coeff @angle:006_010_024 80.0 109.5 - angle_coeff @angle:002_010_024 80.0 109.7 - angle_coeff @angle:010_010_024 80.0 109.7 - angle_coeff @angle:002_010_044 56.2 109.47 - angle_coeff @angle:006_010_044 56.2 109.47 - angle_coeff @angle:010_010_044 56.2 109.47 - angle_coeff @angle:013_010_044 56.2 109.47 - angle_coeff @angle:003_010_044 80.0 109.7 - angle_coeff @angle:002_010_048 63.0 112.4 - angle_coeff @angle:020_010_048 80.0 109.5 - angle_coeff @angle:002_010_105 80.0 109.5 - angle_coeff @angle:010_010_105 80.0 109.5 - angle_coeff @angle:020_010_105 80.0 109.5 - angle_coeff @angle:002_011_002 70.0 124.0 - angle_coeff @angle:002_011_006 70.0 124.0 - angle_coeff @angle:006_011_006 70.0 124.0 - angle_coeff @angle:002_011_009 70.0 118.0 - angle_coeff @angle:006_011_009 70.0 118.0 - angle_coeff @angle:009_011_010 70.0 118.0 - angle_coeff @angle:002_011_010 70.0 124.0 - angle_coeff @angle:006_011_010 70.0 124.0 - angle_coeff @angle:010_011_010 70.0 124.0 - angle_coeff @angle:002_011_011 70.0 118.0 - angle_coeff @angle:006_011_011 70.0 118.0 - angle_coeff @angle:009_011_011 70.0 118.0 - angle_coeff @angle:010_011_011 70.0 118.0 - angle_coeff @angle:011_011_011 70.0 118.0 - angle_coeff @angle:009_011_013 70.0 118.0 - angle_coeff @angle:011_011_013 70.0 118.0 - angle_coeff @angle:002_011_013 70.0 124.0 - angle_coeff @angle:006_011_013 70.0 124.0 - angle_coeff @angle:010_011_013 70.0 124.0 - angle_coeff @angle:013_011_013 70.0 124.0 - angle_coeff @angle:009_011_014 70.0 118.0 - angle_coeff @angle:011_011_014 70.0 118.0 - angle_coeff @angle:009_011_079 70.0 118.0 - angle_coeff @angle:002_012_012 70.0 120.0 - angle_coeff @angle:003_012_012 85.0 120.0 - angle_coeff @angle:012_012_012 85.0 120.0 - angle_coeff @angle:012_012_048 85.0 120.0 - angle_coeff @angle:012_012_060 85.0 120.0 - angle_coeff @angle:012_012_081 85.0 120.0 - angle_coeff @angle:001_013_001 77.0 109.1 - angle_coeff @angle:002_013_002 40.0 109.5 - angle_coeff @angle:001_013_003 50.0 109.5 - angle_coeff @angle:002_013_003 63.0 111.1 - angle_coeff @angle:003_013_003 63.0 111.1 - angle_coeff @angle:002_013_006 40.0 109.5 - angle_coeff @angle:006_013_006 40.0 109.5 - angle_coeff @angle:003_013_006 63.0 109.5 - angle_coeff @angle:001_013_013 50.0 109.5 - angle_coeff @angle:005_013_013 50.0 109.5 - angle_coeff @angle:013_013_013 58.35 112.7 - angle_coeff @angle:003_013_013 63.0 111.1 - angle_coeff @angle:013_013_015 50.0 108.6 - angle_coeff @angle:013_013_016 50.0 114.7 - angle_coeff @angle:013_013_019 58.35 112.7 - angle_coeff @angle:003_013_020 50.0 109.5 - angle_coeff @angle:013_013_020 50.0 109.5 - angle_coeff @angle:003_013_021 69.0 109.8 - angle_coeff @angle:013_013_021 69.0 109.8 - angle_coeff @angle:021_013_021 78.0 111.7 - angle_coeff @angle:013_013_022 50.0 108.6 - angle_coeff @angle:020_013_024 50.0 109.5 - angle_coeff @angle:003_013_024 63.0 110.1 - angle_coeff @angle:002_013_024 80.0 109.7 - angle_coeff @angle:013_013_024 80.0 109.7 - angle_coeff @angle:016_013_044 50.0 114.7 - angle_coeff @angle:002_013_044 56.2 109.47 - angle_coeff @angle:006_013_044 56.2 109.47 - angle_coeff @angle:010_013_044 56.2 109.47 - angle_coeff @angle:013_013_044 56.2 109.47 - angle_coeff @angle:003_013_044 80.0 111.2 - angle_coeff @angle:046_013_046 33.0 107.8 - angle_coeff @angle:018_013_046 35.0 108.5 - angle_coeff @angle:019_013_046 35.0 108.5 - angle_coeff @angle:002_013_046 35.0 109.5 - angle_coeff @angle:003_013_046 35.0 109.5 - angle_coeff @angle:005_013_046 35.0 109.5 - angle_coeff @angle:015_013_046 35.0 109.5 - angle_coeff @angle:016_013_046 35.0 109.5 - angle_coeff @angle:020_013_046 35.0 109.5 - angle_coeff @angle:022_013_046 35.0 109.5 - angle_coeff @angle:024_013_046 35.0 109.5 - angle_coeff @angle:044_013_046 35.0 109.5 - angle_coeff @angle:013_013_046 37.5 110.7 - angle_coeff @angle:001_013_046 40.0 107.0 - angle_coeff @angle:021_013_046 51.0 107.6 - angle_coeff @angle:046_013_047 35.0 109.5 - angle_coeff @angle:001_013_047 50.0 109.5 - angle_coeff @angle:013_013_047 63.0 111.1 - angle_coeff @angle:047_013_047 63.0 112.4 - angle_coeff @angle:046_013_048 35.0 109.5 - angle_coeff @angle:047_013_048 40.0 109.5 - angle_coeff @angle:048_013_048 40.0 109.5 - angle_coeff @angle:001_013_048 50.0 109.5 - angle_coeff @angle:005_013_048 50.0 109.5 - angle_coeff @angle:020_013_048 50.0 109.5 - angle_coeff @angle:016_013_048 50.0 114.7 - angle_coeff @angle:003_013_048 63.0 112.0 - angle_coeff @angle:002_013_048 63.0 114.0 - angle_coeff @angle:013_013_048 63.0 114.0 - angle_coeff @angle:044_013_048 80.0 111.2 - angle_coeff @angle:046_013_050 35.0 109.5 - angle_coeff @angle:046_013_051 37.5 110.7 - angle_coeff @angle:005_013_051 50.0 109.5 - angle_coeff @angle:013_013_051 58.35 112.7 - angle_coeff @angle:046_013_053 35.0 109.5 - angle_coeff @angle:003_013_053 80.0 111.2 - angle_coeff @angle:013_013_053 80.0 111.2 - angle_coeff @angle:046_013_055 35.0 109.5 - angle_coeff @angle:013_013_055 80.0 111.2 - angle_coeff @angle:046_013_056 35.0 109.5 - angle_coeff @angle:003_013_056 63.0 110.1 - angle_coeff @angle:013_013_056 65.0 109.0 - angle_coeff @angle:046_013_057 35.0 109.5 - angle_coeff @angle:048_013_057 80.0 111.2 - angle_coeff @angle:046_013_060 35.0 109.5 - angle_coeff @angle:013_013_060 63.0 114.0 - angle_coeff @angle:046_013_064 41.0 109.5 - angle_coeff @angle:013_013_064 43.0 109.5 - angle_coeff @angle:048_013_064 43.0 109.5 - angle_coeff @angle:046_013_065 51.0 107.6 - angle_coeff @angle:003_013_065 69.0 109.8 - angle_coeff @angle:013_013_065 69.0 110.0 - angle_coeff @angle:048_013_065 69.0 110.0 - angle_coeff @angle:065_013_065 78.0 111.7 - angle_coeff @angle:046_013_066 75.0 111.0 - angle_coeff @angle:013_013_066 75.0 112.0 - angle_coeff @angle:046_013_079 35.0 109.5 - angle_coeff @angle:013_013_079 50.0 108.6 - angle_coeff @angle:001_013_079 50.0 109.5 - angle_coeff @angle:046_013_080 35.0 109.5 - angle_coeff @angle:013_013_080 63.0 115.6 - angle_coeff @angle:046_013_083 35.0 109.5 - angle_coeff @angle:013_013_083 63.0 114.0 - angle_coeff @angle:046_013_084 35.0 109.5 - angle_coeff @angle:016_013_084 50.0 114.7 - angle_coeff @angle:013_013_084 63.0 114.0 - angle_coeff @angle:046_013_085 35.0 109.5 - angle_coeff @angle:013_013_085 63.0 114.0 - angle_coeff @angle:046_013_087 35.0 109.5 - angle_coeff @angle:013_013_087 63.0 115.6 - angle_coeff @angle:046_013_090 35.0 109.5 - angle_coeff @angle:013_013_090 80.0 110.0 - angle_coeff @angle:003_013_090 80.0 113.0 - angle_coeff @angle:046_013_091 37.5 110.7 - angle_coeff @angle:046_013_095 35.0 105.0 - angle_coeff @angle:013_013_095 63.0 105.0 - angle_coeff @angle:046_013_101 35.0 109.5 - angle_coeff @angle:013_013_101 80.0 111.2 - angle_coeff @angle:046_013_102 35.0 105.0 - angle_coeff @angle:013_013_102 63.0 111.1 - angle_coeff @angle:046_013_104 41.0 109.5 - angle_coeff @angle:013_013_104 43.0 109.5 - angle_coeff @angle:046_013_105 35.0 109.5 - angle_coeff @angle:013_013_105 50.0 109.5 - angle_coeff @angle:020_013_105 50.0 109.5 - angle_coeff @angle:046_013_107 35.0 109.5 - angle_coeff @angle:013_013_107 80.0 109.7 - angle_coeff @angle:046_013_108 35.0 109.5 - angle_coeff @angle:013_013_108 60.0 112.0 - angle_coeff @angle:002_014_002 70.0 124.0 - angle_coeff @angle:002_014_006 70.0 124.0 - angle_coeff @angle:006_014_006 70.0 124.0 - angle_coeff @angle:002_014_009 70.0 118.0 - angle_coeff @angle:006_014_009 70.0 118.0 - angle_coeff @angle:009_014_010 70.0 118.0 - angle_coeff @angle:002_014_010 70.0 124.0 - angle_coeff @angle:006_014_010 70.0 124.0 - angle_coeff @angle:010_014_010 70.0 124.0 - angle_coeff @angle:002_014_011 70.0 118.0 - angle_coeff @angle:006_014_011 70.0 118.0 - angle_coeff @angle:009_014_011 70.0 118.0 - angle_coeff @angle:010_014_011 70.0 118.0 - angle_coeff @angle:011_014_011 70.0 118.0 - angle_coeff @angle:009_014_013 70.0 118.0 - angle_coeff @angle:011_014_013 70.0 118.0 - angle_coeff @angle:002_014_013 70.0 124.0 - angle_coeff @angle:006_014_013 70.0 124.0 - angle_coeff @angle:010_014_013 70.0 124.0 - angle_coeff @angle:013_014_013 70.0 124.0 - angle_coeff @angle:002_014_014 70.0 118.0 - angle_coeff @angle:006_014_014 70.0 118.0 - angle_coeff @angle:009_014_014 70.0 118.0 - angle_coeff @angle:010_014_014 70.0 118.0 - angle_coeff @angle:011_014_014 70.0 118.0 - angle_coeff @angle:013_014_014 70.0 118.0 - angle_coeff @angle:014_014_014 70.0 118.0 - angle_coeff @angle:017_015_017 35.0 92.07 - angle_coeff @angle:002_015_017 44.0 96.0 - angle_coeff @angle:006_015_017 44.0 96.0 - angle_coeff @angle:013_015_017 44.0 96.0 - angle_coeff @angle:025_015_025 5.0 109.47 - angle_coeff @angle:013_015_025 10.0 109.47 - angle_coeff @angle:033_015_033 10.0 160.0 - angle_coeff @angle:002_015_033 150.0 96.7 - angle_coeff @angle:006_015_033 150.0 96.7 - angle_coeff @angle:013_015_033 150.0 96.7 - angle_coeff @angle:017_015_033 150.0 96.7 - angle_coeff @angle:017_015_048 50.0 96.0 - angle_coeff @angle:002_016_006 62.0 98.9 - angle_coeff @angle:013_016_013 62.0 98.9 - angle_coeff @angle:002_016_016 68.0 103.7 - angle_coeff @angle:006_016_016 68.0 103.7 - angle_coeff @angle:013_016_016 68.0 103.7 - angle_coeff @angle:013_016_019 65.0 100.0 - angle_coeff @angle:025_016_025 5.0 109.47 - angle_coeff @angle:013_016_025 10.0 109.47 - angle_coeff @angle:033_016_033 10.0 160.0 - angle_coeff @angle:002_016_033 150.0 96.7 - angle_coeff @angle:006_016_033 150.0 96.7 - angle_coeff @angle:013_016_033 150.0 96.7 - angle_coeff @angle:016_016_033 150.0 96.7 - angle_coeff @angle:013_016_048 62.0 104.2 - angle_coeff @angle:047_016_048 62.0 104.2 - angle_coeff @angle:024_016_060 74.0 92.4 - angle_coeff @angle:025_016_061 10.0 130.0 - angle_coeff @angle:025_016_082 10.0 130.0 - angle_coeff @angle:060_016_082 74.0 97.0 - angle_coeff @angle:025_016_084 10.0 130.0 - angle_coeff @angle:082_016_084 74.0 90.0 - angle_coeff @angle:060_016_084 74.0 97.0 - angle_coeff @angle:084_016_084 74.0 97.0 - angle_coeff @angle:013_016_091 62.0 94.0 - angle_coeff @angle:015_017_025 10.0 109.47 - angle_coeff @angle:025_017_025 33.0 109.47 - angle_coeff @angle:013_018_019 150.0 180.0 - angle_coeff @angle:019_018_048 170.0 180.0 - angle_coeff @angle:018_018_056 100.0 180.0 - angle_coeff @angle:013_019_018 150.0 180.0 - angle_coeff @angle:016_019_019 140.0 180.0 - angle_coeff @angle:013_019_019 150.0 180.0 - angle_coeff @angle:018_019_025 10.0 90.0 - angle_coeff @angle:019_019_046 112.0 180.0 - angle_coeff @angle:018_019_047 150.0 180.0 - angle_coeff @angle:019_019_047 160.0 180.0 - angle_coeff @angle:018_019_048 150.0 180.0 - angle_coeff @angle:019_019_048 160.0 180.0 - angle_coeff @angle:019_019_050 160.0 180.0 - angle_coeff @angle:018_019_055 150.0 180.0 - angle_coeff @angle:018_019_088 150.0 180.0 - angle_coeff @angle:002_020_002 100.0 111.8 - angle_coeff @angle:002_020_003 83.0 116.9 - angle_coeff @angle:003_020_006 83.0 116.9 - angle_coeff @angle:002_020_006 100.0 111.8 - angle_coeff @angle:002_020_007 55.0 108.5 - angle_coeff @angle:007_020_010 55.0 108.5 - angle_coeff @angle:003_020_010 83.0 116.9 - angle_coeff @angle:010_020_010 100.0 111.8 - angle_coeff @angle:013_020_013 60.0 109.5 - angle_coeff @angle:003_020_013 83.0 116.9 - angle_coeff @angle:025_020_025 5.0 109.47 - angle_coeff @angle:013_020_025 10.0 109.47 - angle_coeff @angle:013_020_047 75.0 111.0 - angle_coeff @angle:025_020_048 10.0 109.47 - angle_coeff @angle:013_020_048 75.0 111.0 - angle_coeff @angle:047_020_048 75.0 111.0 - angle_coeff @angle:048_020_048 75.0 111.0 - angle_coeff @angle:003_020_048 83.0 116.9 - angle_coeff @angle:002_020_048 100.0 111.8 - angle_coeff @angle:013_020_051 60.0 109.5 - angle_coeff @angle:002_020_051 100.0 113.0 - angle_coeff @angle:006_020_051 100.0 113.0 - angle_coeff @angle:010_020_051 100.0 113.0 - angle_coeff @angle:024_020_060 70.0 104.5 - angle_coeff @angle:025_020_061 10.0 125.0 - angle_coeff @angle:002_020_064 100.0 120.5 - angle_coeff @angle:006_020_064 100.0 120.5 - angle_coeff @angle:010_020_064 100.0 120.5 - angle_coeff @angle:013_020_064 100.0 120.5 - angle_coeff @angle:048_020_064 100.0 120.5 - angle_coeff @angle:064_020_064 100.0 120.5 - angle_coeff @angle:025_020_082 10.0 125.0 - angle_coeff @angle:060_020_082 70.0 106.5 - angle_coeff @angle:082_020_082 70.0 107.0 - angle_coeff @angle:025_020_084 10.0 125.0 - angle_coeff @angle:082_020_084 70.0 104.0 - angle_coeff @angle:060_020_084 70.0 106.5 - angle_coeff @angle:084_020_084 70.0 106.5 - angle_coeff @angle:061_020_084 70.0 108.9 - angle_coeff @angle:108_020_108 20.0 145.0 - angle_coeff @angle:013_020_108 40.0 130.0 - angle_coeff @angle:025_021_025 33.0 109.47 - angle_coeff @angle:013_022_013 62.0 96.0 - angle_coeff @angle:013_022_023 74.0 107.0 - angle_coeff @angle:023_022_025 10.0 90.0 - angle_coeff @angle:002_024_003 50.0 121.9 - angle_coeff @angle:003_024_003 70.0 126.4 - angle_coeff @angle:003_024_005 46.0 115.7 - angle_coeff @angle:002_024_006 50.0 121.9 - angle_coeff @angle:003_024_006 50.0 121.9 - angle_coeff @angle:002_024_010 50.0 118.0 - angle_coeff @angle:003_024_010 50.0 121.9 - angle_coeff @angle:013_024_013 50.0 118.0 - angle_coeff @angle:003_024_013 50.0 121.9 - angle_coeff @angle:003_024_016 70.0 112.0 - angle_coeff @angle:003_024_020 70.0 108.6 - angle_coeff @angle:003_024_025 10.0 109.5 - angle_coeff @angle:025_024_045 10.0 100.0 - angle_coeff @angle:005_024_045 35.0 110.2 - angle_coeff @angle:003_024_045 35.0 119.8 - angle_coeff @angle:045_024_045 35.0 120.0 - angle_coeff @angle:002_024_045 38.0 118.4 - angle_coeff @angle:006_024_045 38.0 118.4 - angle_coeff @angle:010_024_045 38.0 118.4 - angle_coeff @angle:013_024_045 38.0 118.4 - angle_coeff @angle:045_024_048 35.0 119.8 - angle_coeff @angle:013_024_048 50.0 118.0 - angle_coeff @angle:003_024_048 50.0 121.9 - angle_coeff @angle:048_024_048 70.0 118.0 - angle_coeff @angle:054_024_054 35.0 120.0 - angle_coeff @angle:045_024_059 35.0 118.0 - angle_coeff @angle:003_024_059 70.0 125.2 - angle_coeff @angle:013_024_079 50.0 120.0 - angle_coeff @angle:045_024_079 100.0 111.0 - angle_coeff @angle:045_024_084 35.0 119.8 - angle_coeff @angle:048_024_084 70.0 118.0 - angle_coeff @angle:016_024_086 70.0 117.0 - angle_coeff @angle:045_024_087 35.0 119.8 - angle_coeff @angle:048_024_087 70.0 118.0 - angle_coeff @angle:045_024_088 35.0 119.8 - angle_coeff @angle:048_024_088 70.0 118.0 - angle_coeff @angle:045_024_091 40.0 113.0 - angle_coeff @angle:003_024_091 55.0 128.0 - angle_coeff @angle:048_024_103 70.0 121.0 - angle_coeff @angle:003_024_106 20.0 126.0 - angle_coeff @angle:025_025_025 33.0 109.47 - angle_coeff @angle:032_031_032 75.0 104.52 - angle_coeff @angle:032_031_033 50.0 52.26 - angle_coeff @angle:035_034_035 34.05 104.52 - angle_coeff @angle:037_036_037 75.0 109.5 - angle_coeff @angle:037_036_038 50.0 54.75 - angle_coeff @angle:040_039_040 75.0 104.52 - angle_coeff @angle:041_039_041 50.0 109.47 - angle_coeff @angle:040_039_041 50.0 110.6948 - angle_coeff @angle:043_042_043 75.0 109.47 - angle_coeff @angle:002_044_002 51.8 107.2 - angle_coeff @angle:002_044_006 51.8 107.2 - angle_coeff @angle:006_044_006 51.8 107.2 - angle_coeff @angle:002_044_010 51.8 107.2 - angle_coeff @angle:006_044_010 51.8 107.2 - angle_coeff @angle:010_044_010 51.8 107.2 - angle_coeff @angle:002_044_013 51.8 107.2 - angle_coeff @angle:006_044_013 51.8 107.2 - angle_coeff @angle:010_044_013 51.8 107.2 - angle_coeff @angle:013_044_013 51.8 107.2 - angle_coeff @angle:003_044_013 63.0 111.1 - angle_coeff @angle:025_044_045 10.0 100.0 - angle_coeff @angle:013_044_045 35.0 109.5 - angle_coeff @angle:002_044_045 43.2 108.1 - angle_coeff @angle:006_044_045 43.2 108.1 - angle_coeff @angle:010_044_045 43.2 108.1 - angle_coeff @angle:045_044_045 43.6 106.4 - angle_coeff @angle:025_044_048 10.0 109.5 - angle_coeff @angle:045_044_048 35.0 116.0 - angle_coeff @angle:013_044_048 50.0 116.0 - angle_coeff @angle:048_044_048 50.0 116.0 - angle_coeff @angle:003_044_048 63.0 112.0 - angle_coeff @angle:045_044_079 35.0 115.0 - angle_coeff @angle:013_044_079 50.0 108.6 - angle_coeff @angle:048_044_079 50.0 108.6 - angle_coeff @angle:048_044_091 50.0 109.5 - angle_coeff @angle:025_045_025 33.0 109.47 - angle_coeff @angle:025_045_044 10.0 109.5 - angle_coeff @angle:025_046_025 33.0 109.47 - angle_coeff @angle:013_046_025 37.5 109.47 - angle_coeff @angle:001_047_001 80.0 108.0 - angle_coeff @angle:001_047_003 80.0 121.5 - angle_coeff @angle:003_047_006 85.0 119.7 - angle_coeff @angle:003_047_013 70.0 119.7 - angle_coeff @angle:013_047_013 70.0 130.0 - angle_coeff @angle:025_047_046 10.0 90.0 - angle_coeff @angle:020_047_046 35.0 114.5 - angle_coeff @angle:013_047_046 35.0 117.0 - angle_coeff @angle:046_047_046 35.0 117.0 - angle_coeff @angle:003_047_046 35.0 119.7 - angle_coeff @angle:019_047_046 35.0 120.0 - angle_coeff @angle:001_047_046 50.0 112.0 - angle_coeff @angle:021_047_046 60.0 114.0 - angle_coeff @angle:025_047_047 2.0 90.0 - angle_coeff @angle:046_047_047 35.0 120.0 - angle_coeff @angle:005_047_047 70.0 123.0 - angle_coeff @angle:020_047_047 70.0 123.0 - angle_coeff @angle:013_047_047 70.0 124.0 - angle_coeff @angle:019_047_047 70.0 124.0 - angle_coeff @angle:021_047_047 75.0 121.5 - angle_coeff @angle:001_047_047 80.0 121.5 - angle_coeff @angle:016_047_047 85.0 119.4 - angle_coeff @angle:003_047_047 85.0 120.7 - angle_coeff @angle:046_047_048 35.0 123.3 - angle_coeff @angle:047_047_048 85.0 117.0 - angle_coeff @angle:013_047_048 85.0 119.7 - angle_coeff @angle:025_047_050 2.0 90.0 - angle_coeff @angle:046_047_050 35.0 120.0 - angle_coeff @angle:005_047_050 70.0 123.0 - angle_coeff @angle:020_047_050 70.0 123.0 - angle_coeff @angle:013_047_050 70.0 124.0 - angle_coeff @angle:046_047_057 35.0 119.1 - angle_coeff @angle:013_047_057 70.0 120.0 - angle_coeff @angle:020_047_057 70.0 120.0 - angle_coeff @angle:047_047_057 70.0 121.2 - angle_coeff @angle:016_047_057 85.0 119.4 - angle_coeff @angle:057_047_058 35.0 119.1 - angle_coeff @angle:047_047_058 35.0 119.7 - angle_coeff @angle:046_047_065 60.0 114.0 - angle_coeff @angle:047_047_065 75.0 120.0 - angle_coeff @angle:046_047_091 35.0 135.0 - angle_coeff @angle:003_047_091 70.0 119.7 - angle_coeff @angle:047_047_091 70.0 124.0 - angle_coeff @angle:046_047_105 35.0 119.1 - angle_coeff @angle:058_047_105 35.0 119.1 - angle_coeff @angle:013_047_105 70.0 120.0 - angle_coeff @angle:020_047_105 70.0 120.0 - angle_coeff @angle:047_047_105 70.0 121.2 - angle_coeff @angle:016_047_105 85.0 119.4 - angle_coeff @angle:046_047_110 40.0 121.0 - angle_coeff @angle:013_047_110 80.0 122.0 - angle_coeff @angle:048_047_110 80.0 122.0 - angle_coeff @angle:001_047_110 80.0 125.0 - angle_coeff @angle:002_048_012 70.0 120.0 - angle_coeff @angle:012_048_012 85.0 120.0 - angle_coeff @angle:003_048_013 70.0 119.7 - angle_coeff @angle:025_048_048 10.0 90.0 - angle_coeff @angle:048_048_048 63.0 120.0 - angle_coeff @angle:002_048_048 70.0 120.0 - angle_coeff @angle:005_048_048 70.0 120.0 - angle_coeff @angle:010_048_048 70.0 120.0 - angle_coeff @angle:013_048_048 70.0 120.0 - angle_coeff @angle:015_048_048 70.0 120.0 - angle_coeff @angle:019_048_048 70.0 120.0 - angle_coeff @angle:020_048_048 70.0 120.0 - angle_coeff @angle:024_048_048 70.0 120.0 - angle_coeff @angle:044_048_048 70.0 120.0 - angle_coeff @angle:047_048_048 70.0 124.0 - angle_coeff @angle:021_048_048 75.0 120.0 - angle_coeff @angle:001_048_048 80.0 120.0 - angle_coeff @angle:018_048_048 80.0 120.0 - angle_coeff @angle:016_048_048 85.0 119.4 - angle_coeff @angle:003_048_048 85.0 120.0 - angle_coeff @angle:025_048_049 2.0 90.0 - angle_coeff @angle:024_048_049 35.0 119.1 - angle_coeff @angle:003_048_049 35.0 120.0 - angle_coeff @angle:048_048_049 35.0 120.0 - angle_coeff @angle:048_048_050 70.0 124.0 - angle_coeff @angle:048_048_053 70.0 120.0 - angle_coeff @angle:055_048_055 70.0 120.0 - angle_coeff @angle:047_048_055 70.0 120.1 - angle_coeff @angle:048_048_055 70.0 120.1 - angle_coeff @angle:049_048_056 35.0 116.0 - angle_coeff @angle:013_048_056 70.0 116.0 - angle_coeff @angle:044_048_056 70.0 116.0 - angle_coeff @angle:055_048_056 70.0 119.3 - angle_coeff @angle:005_048_056 70.0 120.0 - angle_coeff @angle:047_048_056 70.0 121.5 - angle_coeff @angle:050_048_056 70.0 121.5 - angle_coeff @angle:048_048_056 70.0 124.0 - angle_coeff @angle:021_048_056 75.0 120.0 - angle_coeff @angle:049_048_057 35.0 120.0 - angle_coeff @angle:048_048_057 70.0 108.7 - angle_coeff @angle:055_048_057 70.0 116.0 - angle_coeff @angle:013_048_057 70.0 120.0 - angle_coeff @angle:047_048_057 70.0 121.5 - angle_coeff @angle:056_048_057 70.0 123.3 - angle_coeff @angle:049_048_060 35.0 120.0 - angle_coeff @angle:048_048_060 63.0 120.0 - angle_coeff @angle:057_048_060 70.0 108.7 - angle_coeff @angle:056_048_060 70.0 117.3 - angle_coeff @angle:055_048_060 70.0 123.5 - angle_coeff @angle:002_048_060 70.0 128.6 - angle_coeff @angle:013_048_060 70.0 128.6 - angle_coeff @angle:049_048_061 35.0 119.1 - angle_coeff @angle:048_048_061 70.0 108.7 - angle_coeff @angle:057_048_061 70.0 123.3 - angle_coeff @angle:048_048_064 85.0 119.4 - angle_coeff @angle:048_048_065 75.0 120.0 - angle_coeff @angle:048_048_066 75.0 120.0 - angle_coeff @angle:048_048_079 85.0 119.4 - angle_coeff @angle:049_048_081 35.0 120.0 - angle_coeff @angle:048_048_081 85.0 120.0 - angle_coeff @angle:049_048_084 35.0 126.9 - angle_coeff @angle:060_048_084 63.0 106.4 - angle_coeff @angle:048_048_084 70.0 107.4 - angle_coeff @angle:049_048_086 35.0 120.0 - angle_coeff @angle:048_048_086 63.0 120.0 - angle_coeff @angle:056_048_086 70.0 124.0 - angle_coeff @angle:049_048_088 35.0 128.2 - angle_coeff @angle:101_048_101 70.0 111.8 - angle_coeff @angle:056_048_101 70.0 124.1 - angle_coeff @angle:048_048_102 85.0 120.0 - angle_coeff @angle:048_048_109 70.0 124.0 - angle_coeff @angle:025_050_046 10.0 90.0 - angle_coeff @angle:019_050_046 35.0 120.0 - angle_coeff @angle:025_050_047 2.0 90.0 - angle_coeff @angle:046_050_047 35.0 120.0 - angle_coeff @angle:003_050_047 70.0 118.7 - angle_coeff @angle:013_050_047 70.0 124.0 - angle_coeff @angle:046_050_048 35.0 123.3 - angle_coeff @angle:047_050_048 85.0 117.0 - angle_coeff @angle:025_050_050 2.0 90.0 - angle_coeff @angle:046_050_050 35.0 120.0 - angle_coeff @angle:013_050_050 70.0 124.0 - angle_coeff @angle:047_050_050 70.0 124.0 - angle_coeff @angle:050_050_084 35.0 106.0 - angle_coeff @angle:046_050_084 35.0 122.0 - angle_coeff @angle:046_050_109 35.0 120.0 - angle_coeff @angle:013_050_109 70.0 124.0 - angle_coeff @angle:047_050_109 70.0 124.0 - angle_coeff @angle:006_051_006 40.0 109.5 - angle_coeff @angle:005_051_013 50.0 109.5 - angle_coeff @angle:013_051_020 50.0 109.5 - angle_coeff @angle:002_051_020 80.0 109.5 - angle_coeff @angle:006_051_020 80.0 109.5 - angle_coeff @angle:005_051_020 92.6 111.55 - angle_coeff @angle:020_051_020 92.6 111.55 - angle_coeff @angle:046_051_046 33.0 109.5 - angle_coeff @angle:005_051_046 35.0 109.5 - angle_coeff @angle:020_051_046 35.0 109.5 - angle_coeff @angle:013_051_046 37.5 110.7 - angle_coeff @angle:046_051_105 35.0 109.5 - angle_coeff @angle:013_051_105 50.0 109.5 - angle_coeff @angle:020_051_105 50.0 109.5 - angle_coeff @angle:013_053_013 50.0 113.0 - angle_coeff @angle:013_053_025 10.0 100.0 - angle_coeff @angle:045_053_045 43.6 109.5 - angle_coeff @angle:025_053_048 10.0 100.0 - angle_coeff @angle:013_053_048 55.0 114.0 - angle_coeff @angle:002_053_054 35.0 109.5 - angle_coeff @angle:006_053_054 35.0 109.5 - angle_coeff @angle:013_053_054 35.0 109.5 - angle_coeff @angle:048_053_054 35.0 109.5 - angle_coeff @angle:054_053_054 35.0 109.5 - angle_coeff @angle:025_053_082 10.0 100.0 - angle_coeff @angle:013_055_013 50.0 118.0 - angle_coeff @angle:045_055_045 35.0 113.0 - angle_coeff @angle:013_055_045 35.0 118.4 - angle_coeff @angle:045_055_048 35.0 120.0 - angle_coeff @angle:002_055_048 50.0 123.2 - angle_coeff @angle:006_055_048 50.0 123.2 - angle_coeff @angle:013_055_048 50.0 123.2 - angle_coeff @angle:002_055_054 35.0 118.4 - angle_coeff @angle:013_055_054 35.0 118.4 - angle_coeff @angle:048_055_054 35.0 120.0 - angle_coeff @angle:054_055_054 35.0 120.0 - angle_coeff @angle:045_055_059 35.0 120.0 - angle_coeff @angle:003_056_013 70.0 120.5 - angle_coeff @angle:013_056_018 70.0 120.0 - angle_coeff @angle:025_056_048 5.0 120.0 - angle_coeff @angle:045_056_048 35.0 113.0 - angle_coeff @angle:013_056_048 50.0 118.0 - angle_coeff @angle:048_056_048 70.0 117.0 - angle_coeff @angle:003_056_048 70.0 120.5 - angle_coeff @angle:013_056_056 70.0 117.0 - angle_coeff @angle:048_056_056 70.0 117.0 - angle_coeff @angle:025_056_059 5.0 119.8 - angle_coeff @angle:048_056_059 70.0 118.6 - angle_coeff @angle:059_056_059 70.0 118.6 - angle_coeff @angle:059_056_060 70.0 111.0 - angle_coeff @angle:048_056_060 70.0 112.2 - angle_coeff @angle:059_056_082 70.0 111.0 - angle_coeff @angle:048_056_086 70.0 117.0 - angle_coeff @angle:013_056_103 70.0 114.0 - angle_coeff @angle:003_057_003 70.0 126.4 - angle_coeff @angle:003_057_045 35.0 116.8 - angle_coeff @angle:045_057_047 35.0 119.2 - angle_coeff @angle:003_057_047 70.0 121.6 - angle_coeff @angle:045_057_048 35.0 118.0 - angle_coeff @angle:003_057_048 70.0 125.2 - angle_coeff @angle:048_057_048 70.0 125.2 - angle_coeff @angle:045_057_060 30.0 125.8 - angle_coeff @angle:013_057_060 70.0 125.8 - angle_coeff @angle:060_057_061 56.0 113.1 - angle_coeff @angle:045_057_061 56.0 118.4 - angle_coeff @angle:013_057_061 70.0 118.4 - angle_coeff @angle:048_057_061 70.0 118.4 - angle_coeff @angle:045_057_062 30.0 128.8 - angle_coeff @angle:060_057_062 70.0 105.4 - angle_coeff @angle:048_057_062 70.0 109.8 - angle_coeff @angle:013_057_062 70.0 128.8 - angle_coeff @angle:045_057_081 35.0 123.1 - angle_coeff @angle:045_057_082 35.0 120.0 - angle_coeff @angle:061_057_082 56.0 113.1 - angle_coeff @angle:060_057_082 70.0 109.8 - angle_coeff @angle:045_057_084 35.0 120.0 - angle_coeff @angle:061_057_084 56.0 113.1 - angle_coeff @angle:060_057_084 70.0 109.8 - angle_coeff @angle:082_057_084 70.0 109.8 - angle_coeff @angle:084_057_084 70.0 109.8 - angle_coeff @angle:081_057_084 70.0 111.6 - angle_coeff @angle:045_057_085 35.0 120.0 - angle_coeff @angle:082_057_085 70.0 109.8 - angle_coeff @angle:024_059_055 70.0 116.0 - angle_coeff @angle:049_059_056 35.0 115.45 - angle_coeff @angle:013_059_056 70.0 115.5 - angle_coeff @angle:055_059_056 70.0 119.3 - angle_coeff @angle:024_059_056 70.0 123.3 - angle_coeff @angle:056_059_056 70.0 129.1 - angle_coeff @angle:056_059_063 35.0 115.45 - angle_coeff @angle:013_060_048 70.0 120.0 - angle_coeff @angle:048_060_048 85.0 134.9 - angle_coeff @angle:056_060_057 70.0 126.2 - angle_coeff @angle:057_060_060 70.0 106.2 - angle_coeff @angle:020_060_060 70.0 110.6 - angle_coeff @angle:016_060_060 70.0 111.0 - angle_coeff @angle:013_060_060 70.0 120.0 - angle_coeff @angle:024_060_060 70.0 127.7 - angle_coeff @angle:056_060_060 70.0 127.7 - angle_coeff @angle:048_060_060 85.0 117.3 - angle_coeff @angle:003_060_060 85.0 119.2 - angle_coeff @angle:060_060_061 70.0 111.0 - angle_coeff @angle:024_060_061 70.0 126.2 - angle_coeff @angle:003_060_061 70.0 130.0 - angle_coeff @angle:048_060_061 70.0 132.4 - angle_coeff @angle:012_060_080 85.0 134.9 - angle_coeff @angle:048_060_080 85.0 134.9 - angle_coeff @angle:080_060_081 85.0 108.8 - angle_coeff @angle:012_060_081 85.0 116.2 - angle_coeff @angle:048_060_081 85.0 116.2 - angle_coeff @angle:003_060_084 70.0 130.0 - angle_coeff @angle:060_060_087 70.0 107.3 - angle_coeff @angle:057_060_087 70.0 107.7 - angle_coeff @angle:081_060_087 85.0 108.8 - angle_coeff @angle:012_060_087 85.0 134.9 - angle_coeff @angle:048_060_087 85.0 134.9 - angle_coeff @angle:060_060_105 70.0 106.2 - angle_coeff @angle:056_060_105 70.0 126.2 - angle_coeff @angle:048_061_048 70.0 125.2 - angle_coeff @angle:025_061_057 10.0 125.0 - angle_coeff @angle:025_061_061 10.0 125.0 - angle_coeff @angle:060_061_062 70.0 103.8 - angle_coeff @angle:025_061_082 10.0 125.0 - angle_coeff @angle:061_061_082 70.0 109.0 - angle_coeff @angle:060_061_082 70.0 110.0 - angle_coeff @angle:082_061_083 70.0 110.0 - angle_coeff @angle:057_061_084 70.0 104.1 - angle_coeff @angle:082_061_084 70.0 110.0 - angle_coeff @angle:057_061_088 70.0 104.1 - angle_coeff @angle:020_061_088 70.0 105.3 - angle_coeff @angle:049_062_057 35.0 120.0 - angle_coeff @angle:049_062_061 35.0 120.0 - angle_coeff @angle:057_062_061 70.0 113.9 - angle_coeff @angle:057_062_063 35.0 123.05 - angle_coeff @angle:061_062_063 35.0 123.05 - angle_coeff @angle:049_062_105 35.0 120.0 - angle_coeff @angle:063_062_105 35.0 123.05 - angle_coeff @angle:061_062_105 70.0 113.9 - angle_coeff @angle:005_064_005 45.0 102.6 - angle_coeff @angle:004_064_005 100.0 108.23 - angle_coeff @angle:004_064_013 45.0 109.5 - angle_coeff @angle:005_064_020 45.0 102.6 - angle_coeff @angle:020_064_020 45.0 102.6 - angle_coeff @angle:013_064_020 45.0 109.5 - angle_coeff @angle:004_064_020 100.0 108.23 - angle_coeff @angle:004_064_048 45.0 109.5 - angle_coeff @angle:005_064_048 45.0 109.5 - angle_coeff @angle:020_064_048 45.0 109.5 - angle_coeff @angle:005_064_052 45.0 108.23 - angle_coeff @angle:013_064_052 45.0 109.5 - angle_coeff @angle:020_064_052 100.0 108.23 - angle_coeff @angle:052_064_052 140.0 119.9 - angle_coeff @angle:025_065_025 33.0 109.47 - angle_coeff @angle:025_066_025 33.0 109.47 - angle_coeff @angle:078_077_078 150.0 180.0 - angle_coeff @angle:006_079_011 62.0 98.9 - angle_coeff @angle:013_079_013 62.0 102.0 - angle_coeff @angle:005_079_013 75.0 96.4 - angle_coeff @angle:005_079_023 74.0 108.7 - angle_coeff @angle:013_079_023 74.0 108.9 - angle_coeff @angle:023_079_023 104.0 119.0 - angle_coeff @angle:013_079_024 100.0 103.0 - angle_coeff @angle:023_079_024 120.0 107.0 - angle_coeff @angle:013_079_044 62.0 102.0 - angle_coeff @angle:023_079_044 74.0 108.9 - angle_coeff @angle:013_079_048 62.0 102.0 - angle_coeff @angle:023_079_048 74.0 107.2 - angle_coeff @angle:005_079_048 75.0 96.4 - angle_coeff @angle:024_079_048 100.0 103.0 - angle_coeff @angle:013_079_082 62.0 102.0 - angle_coeff @angle:046_080_060 35.0 126.8 - angle_coeff @angle:002_080_060 70.0 128.6 - angle_coeff @angle:013_080_060 70.0 128.6 - angle_coeff @angle:046_080_084 35.0 126.8 - angle_coeff @angle:002_080_084 70.0 125.0 - angle_coeff @angle:013_080_084 70.0 125.0 - angle_coeff @angle:060_080_084 85.0 106.4 - angle_coeff @angle:012_081_057 70.0 132.8 - angle_coeff @angle:048_081_057 70.0 132.8 - angle_coeff @angle:057_081_060 70.0 104.4 - angle_coeff @angle:012_081_060 85.0 122.7 - angle_coeff @angle:048_081_060 85.0 122.7 - angle_coeff @angle:013_082_016 70.0 125.0 - angle_coeff @angle:016_082_024 70.0 125.0 - angle_coeff @angle:016_082_044 70.0 120.2 - angle_coeff @angle:020_082_049 35.0 117.0 - angle_coeff @angle:016_082_049 35.0 125.0 - angle_coeff @angle:049_082_057 35.0 120.0 - angle_coeff @angle:057_082_057 70.0 120.0 - angle_coeff @angle:013_082_057 70.0 125.0 - angle_coeff @angle:048_082_057 70.0 125.0 - angle_coeff @angle:056_082_057 70.0 126.2 - angle_coeff @angle:049_082_061 35.0 120.0 - angle_coeff @angle:016_082_061 70.0 115.0 - angle_coeff @angle:020_082_061 70.0 115.0 - angle_coeff @angle:057_082_061 70.0 120.0 - angle_coeff @angle:013_082_061 70.0 125.0 - angle_coeff @angle:044_082_061 70.0 126.1 - angle_coeff @angle:024_082_061 70.0 126.2 - angle_coeff @angle:057_082_079 70.0 120.0 - angle_coeff @angle:061_082_079 70.0 120.0 - angle_coeff @angle:020_082_086 70.0 122.0 - angle_coeff @angle:061_082_086 70.0 130.0 - angle_coeff @angle:057_082_087 70.0 106.2 - angle_coeff @angle:056_082_087 70.0 127.7 - angle_coeff @angle:049_083_061 35.0 120.0 - angle_coeff @angle:048_083_061 70.0 111.0 - angle_coeff @angle:013_083_061 70.0 124.5 - angle_coeff @angle:049_083_084 35.0 128.2 - angle_coeff @angle:061_083_084 70.0 111.0 - angle_coeff @angle:013_083_084 70.0 130.7 - angle_coeff @angle:013_084_016 70.0 125.0 - angle_coeff @angle:013_084_020 70.0 121.6 - angle_coeff @angle:016_084_024 70.0 125.0 - angle_coeff @angle:020_084_049 35.0 113.4 - angle_coeff @angle:016_084_049 35.0 125.0 - angle_coeff @angle:048_084_049 35.0 130.7 - angle_coeff @angle:049_084_050 35.0 130.7 - angle_coeff @angle:020_084_050 70.0 110.0 - angle_coeff @angle:049_084_057 35.0 121.6 - angle_coeff @angle:013_084_057 70.0 121.6 - angle_coeff @angle:048_084_057 70.0 121.6 - angle_coeff @angle:003_084_057 85.0 120.0 - angle_coeff @angle:057_084_058 35.0 120.0 - angle_coeff @angle:013_084_061 70.0 118.9 - angle_coeff @angle:049_084_080 35.0 120.0 - angle_coeff @angle:057_084_080 70.0 108.7 - angle_coeff @angle:049_084_083 35.0 130.7 - angle_coeff @angle:057_084_083 70.0 106.3 - angle_coeff @angle:020_084_083 70.0 108.0 - angle_coeff @angle:016_084_083 70.0 111.0 - angle_coeff @angle:013_084_083 70.0 130.7 - angle_coeff @angle:013_084_084 70.0 120.0 - angle_coeff @angle:057_084_084 70.0 120.0 - angle_coeff @angle:061_084_084 70.0 120.0 - angle_coeff @angle:020_084_086 70.0 121.6 - angle_coeff @angle:057_084_086 70.0 121.6 - angle_coeff @angle:049_084_087 35.0 132.1 - angle_coeff @angle:057_084_087 70.0 107.7 - angle_coeff @angle:020_084_087 70.0 110.6 - angle_coeff @angle:016_084_087 70.0 111.0 - angle_coeff @angle:061_084_087 70.0 111.9 - angle_coeff @angle:013_084_087 70.0 132.1 - angle_coeff @angle:048_084_087 70.0 132.1 - angle_coeff @angle:086_084_087 70.0 132.1 - angle_coeff @angle:003_084_087 85.0 120.0 - angle_coeff @angle:049_085_057 35.0 120.0 - angle_coeff @angle:013_085_057 70.0 121.6 - angle_coeff @angle:049_085_085 35.0 130.7 - angle_coeff @angle:057_085_085 70.0 106.3 - angle_coeff @angle:013_085_085 70.0 130.7 - angle_coeff @angle:048_086_048 63.0 120.0 - angle_coeff @angle:048_086_056 70.0 124.0 - angle_coeff @angle:048_086_082 63.0 120.0 - angle_coeff @angle:048_086_083 63.0 120.0 - angle_coeff @angle:048_086_084 63.0 120.0 - angle_coeff @angle:048_086_086 63.0 120.0 - angle_coeff @angle:056_086_086 70.0 124.0 - angle_coeff @angle:048_086_087 63.0 120.0 - angle_coeff @angle:048_086_088 63.0 120.0 - angle_coeff @angle:049_087_060 35.0 120.0 - angle_coeff @angle:046_087_060 35.0 126.8 - angle_coeff @angle:013_087_060 70.0 128.6 - angle_coeff @angle:049_087_084 35.0 125.7 - angle_coeff @angle:046_087_084 35.0 126.8 - angle_coeff @angle:084_087_084 70.0 103.8 - angle_coeff @angle:082_087_084 70.0 110.4 - angle_coeff @angle:002_087_084 70.0 125.0 - angle_coeff @angle:013_087_084 70.0 125.0 - angle_coeff @angle:003_087_084 70.0 130.0 - angle_coeff @angle:060_087_084 85.0 106.4 - angle_coeff @angle:084_087_086 70.0 125.7 - angle_coeff @angle:049_087_087 35.0 127.5 - angle_coeff @angle:060_087_087 70.0 107.3 - angle_coeff @angle:084_087_087 70.0 107.3 - angle_coeff @angle:086_087_087 70.0 127.5 - angle_coeff @angle:084_087_088 70.0 103.8 - angle_coeff @angle:048_088_049 35.0 128.6 - angle_coeff @angle:049_088_061 35.0 118.9 - angle_coeff @angle:013_088_061 70.0 118.9 - angle_coeff @angle:019_088_061 70.0 118.9 - angle_coeff @angle:061_088_087 70.0 111.9 - angle_coeff @angle:004_089_090 80.0 134.0 - angle_coeff @angle:090_089_091 70.0 91.0 - angle_coeff @angle:004_089_091 80.0 134.0 - angle_coeff @angle:013_090_089 55.0 127.0 - angle_coeff @angle:089_090_091 50.0 94.0 - angle_coeff @angle:013_090_091 50.0 126.0 - angle_coeff @angle:024_091_046 35.0 108.0 - angle_coeff @angle:013_091_046 35.0 114.3 - angle_coeff @angle:044_091_046 35.0 114.3 - angle_coeff @angle:046_091_046 35.0 114.3 - angle_coeff @angle:016_091_046 37.5 108.0 - angle_coeff @angle:046_091_047 35.0 109.5 - angle_coeff @angle:046_091_089 37.5 110.0 - angle_coeff @angle:024_091_089 70.0 117.0 - angle_coeff @angle:046_091_090 35.0 111.0 - angle_coeff @angle:016_091_090 55.0 109.0 - angle_coeff @angle:091_091_091 30.0 79.2 - angle_coeff @angle:013_091_091 37.5 117.2 - angle_coeff @angle:044_091_091 37.5 117.2 - angle_coeff @angle:046_091_091 37.5 117.2 - angle_coeff @angle:024_091_091 37.5 126.0 - angle_coeff @angle:016_091_091 55.0 128.0 - angle_coeff @angle:089_091_091 63.0 85.0 - angle_coeff @angle:047_091_091 63.0 114.0 - angle_coeff @angle:090_091_091 80.0 89.0 - angle_coeff @angle:013_095_013 172.8 120.0 - angle_coeff @angle:013_095_046 144.0 120.0 - angle_coeff @angle:013_101_045 35.0 109.5 - angle_coeff @angle:045_101_045 43.6 106.4 - angle_coeff @angle:045_101_048 50.0 112.5 - angle_coeff @angle:013_101_048 50.0 120.5 - angle_coeff @angle:013_102_103 80.0 117.5 - angle_coeff @angle:048_102_103 80.0 117.5 - angle_coeff @angle:103_102_103 80.0 125.0 - angle_coeff @angle:025_103_025 10.0 109.5 - angle_coeff @angle:025_103_102 10.0 109.5 - angle_coeff @angle:013_104_013 45.0 109.5 - angle_coeff @angle:003_105_010 70.0 117.6 - angle_coeff @angle:003_105_013 70.0 117.6 - angle_coeff @angle:003_105_045 35.0 119.2 - angle_coeff @angle:045_105_047 35.0 119.2 - angle_coeff @angle:013_105_047 70.0 121.2 - angle_coeff @angle:003_105_047 70.0 121.6 - angle_coeff @angle:003_105_051 70.0 117.6 - angle_coeff @angle:047_105_051 70.0 121.2 - angle_coeff @angle:045_105_060 30.0 125.8 - angle_coeff @angle:006_105_060 70.0 125.8 - angle_coeff @angle:010_105_060 70.0 125.8 - angle_coeff @angle:013_105_060 70.0 125.8 - angle_coeff @angle:051_105_060 70.0 125.8 - angle_coeff @angle:045_105_062 30.0 128.8 - angle_coeff @angle:060_105_062 70.0 105.4 - angle_coeff @angle:006_105_062 70.0 128.8 - angle_coeff @angle:010_105_062 70.0 128.8 - angle_coeff @angle:013_105_062 70.0 128.8 - angle_coeff @angle:051_105_062 70.0 128.8 - angle_coeff @angle:004_106_024 20.0 109.5 - angle_coeff @angle:024_106_024 20.0 109.5 - angle_coeff @angle:013_107_013 50.0 118.0 - angle_coeff @angle:003_107_013 50.0 121.9 - angle_coeff @angle:001_108_013 35.0 110.5 - angle_coeff @angle:013_108_013 60.0 110.0 - angle_coeff @angle:013_108_020 60.0 100.0 - angle_coeff @angle:020_108_020 60.0 110.0 - angle_coeff @angle:013_108_021 35.0 110.5 - angle_coeff @angle:045_108_045 35.0 109.5 - angle_coeff @angle:013_108_045 35.0 110.5 - angle_coeff @angle:046_108_046 35.0 109.5 - angle_coeff @angle:013_108_046 35.0 110.5 - angle_coeff @angle:013_108_065 35.0 110.5 - angle_coeff @angle:013_108_066 35.0 110.5 - angle_coeff @angle:013_108_108 50.0 112.0 - angle_coeff @angle:046_109_048 35.0 123.3 - angle_coeff @angle:046_109_050 35.0 120.0 - angle_coeff @angle:013_109_050 70.0 124.0 - angle_coeff @angle:046_109_109 35.0 120.0 - angle_coeff @angle:013_109_109 70.0 124.0 - angle_coeff @angle:050_109_109 70.0 124.0 - angle_coeff @angle:048_109_109 85.0 117.0 - angle_coeff @angle:004_110_047 160.0 180.0 - angle_coeff @angle:047_110_047 160.0 180.0 - } #(end of angle_coeffs) - - # Rules for creating angle interactions according to atom type: - # AngleTypeName AtomType1 AtomType2 AtomType3 - # (* = wildcard) - - write_once("Data Angles By Type") { - @angle:025_001_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a001*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:001_002_002 @atom:*_b*_a001*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_002_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_002_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:002_002_005 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:002_002_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_002_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:005_002_006 @atom:*_b*_a005*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_002_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:003_002_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:006_002_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_002_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:005_002_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_002_012 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:006_002_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:010_002_015 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a015*_d*_i* - @angle:002_002_016 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:010_002_016 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:002_002_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:006_002_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:010_002_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:003_002_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_002_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_002_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:006_002_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:010_002_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:013_002_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:003_002_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:002_002_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:010_002_048 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_002_051 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:006_002_051 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:002_002_053 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a053*_d*_i* - @angle:002_002_055 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:010_002_080 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:002_003_004 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* - @angle:001_003_004 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* - @angle:003_003_004 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* - @angle:004_003_004 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* - @angle:004_003_005 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:004_003_006 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:005_003_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:004_003_010 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:005_003_012 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:012_003_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:005_003_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_003_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:001_003_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_003_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:004_003_013 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:010_003_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:013_003_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:004_003_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:013_003_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:004_003_021 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:024_003_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_003_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:003_003_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:006_003_024 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:010_003_024 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:013_003_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:004_003_024 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:020_003_024 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:013_003_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:004_003_044 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:013_003_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_003_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:004_003_046 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:024_003_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:005_003_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:020_003_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:024_003_047 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:004_003_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_003_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:024_003_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_003_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_003_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:004_003_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:020_003_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_003_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_003_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_003_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:004_003_050 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:010_003_052 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:002_003_052 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:006_003_052 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:013_003_052 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:048_003_052 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:004_003_052 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:052_003_052 @atom:*_b*_a052*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:046_003_056 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:004_003_056 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:047_003_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:056_003_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_003_057 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:004_003_057 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:024_003_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:057_003_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:004_003_060 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_003_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:004_003_065 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:044_003_084 @atom:*_b*_a044*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:004_003_084 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:004_003_087 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:057_003_105 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:056_003_105 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:004_003_105 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:013_003_107 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* - @angle:004_003_107 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* - @angle:025_004_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:003_004_025 @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:003_005_007 @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* - @angle:002_005_007 @atom:*_b*_a002*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* - @angle:006_005_007 @atom:*_b*_a006*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* - @angle:007_005_010 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:007_005_013 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:007_005_024 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:025_005_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:007_005_025 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_005_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:007_005_047 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:025_005_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:007_005_048 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:007_005_051 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:007_005_064 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:013_005_064 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:007_005_079 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:007_005_106 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a106*_d*_i* - @angle:005_007_025 @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_007_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a007*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:002_010_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_010_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:002_010_005 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:003_010_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_010_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_010_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:005_010_006 @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:003_010_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_010_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:006_010_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_010_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:005_010_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_010_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:006_010_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:010_010_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:003_010_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:006_010_024 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_010_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:010_010_024 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_010_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:006_010_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:010_010_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:013_010_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:003_010_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:002_010_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:020_010_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_010_105 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:010_010_105 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:020_010_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:002_011_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_011_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_011_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_011_009 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a009*_d*_i* - @angle:006_011_009 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a009*_d*_i* - @angle:009_011_010 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_011_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:006_011_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_011_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_011_011 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:006_011_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:009_011_011 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:010_011_011 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:011_011_011 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:009_011_013 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:011_011_013 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:002_011_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:006_011_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:010_011_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_011_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:009_011_014 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:011_011_014 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:009_011_079 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:002_012_012 @atom:*_b*_a002*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:003_012_012 @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:012_012_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:012_012_048 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:012_012_060 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:012_012_081 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:001_013_001 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a001*_d*_i* - @angle:002_013_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:001_013_003 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:002_013_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_013_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:002_013_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_013_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:003_013_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:001_013_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:005_013_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_013_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_013_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_013_015 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a015*_d*_i* - @angle:013_013_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:013_013_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a019*_d*_i* - @angle:003_013_020 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:013_013_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:003_013_021 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:013_013_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:021_013_021 @atom:*_b*_a021*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:013_013_022 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a022*_d*_i* - @angle:020_013_024 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:003_013_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:002_013_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:013_013_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:016_013_044 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:002_013_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:006_013_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:010_013_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:013_013_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:003_013_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:046_013_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:018_013_046 @atom:*_b*_a018*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:019_013_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:002_013_046 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:003_013_046 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:005_013_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:015_013_046 @atom:*_b*_a015*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:016_013_046 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:020_013_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:022_013_046 @atom:*_b*_a022*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:024_013_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:044_013_046 @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_013_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:001_013_046 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:021_013_046 @atom:*_b*_a021*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_013_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:001_013_047 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:013_013_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:047_013_047 @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_013_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_013_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_013_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:001_013_048 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_013_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:020_013_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:016_013_048 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_013_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_013_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_013_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:044_013_048 @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:046_013_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_013_051 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:005_013_051 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:013_013_051 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:046_013_053 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* - @angle:003_013_053 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* - @angle:013_013_053 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* - @angle:046_013_055 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:013_013_055 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:046_013_056 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:003_013_056 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:013_013_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:046_013_057 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:048_013_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:046_013_060 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_013_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:046_013_064 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:013_013_064 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:048_013_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:046_013_065 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:003_013_065 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:013_013_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:048_013_065 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:065_013_065 @atom:*_b*_a065*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:046_013_066 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a066*_d*_i* - @angle:013_013_066 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a066*_d*_i* - @angle:046_013_079 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:013_013_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:001_013_079 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:046_013_080 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:013_013_080 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:046_013_083 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:013_013_083 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:046_013_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:016_013_084 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_013_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:046_013_085 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:013_013_085 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:046_013_087 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:013_013_087 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:046_013_090 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:013_013_090 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:003_013_090 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:046_013_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:046_013_095 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* - @angle:013_013_095 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* - @angle:046_013_101 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* - @angle:013_013_101 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* - @angle:046_013_102 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i* - @angle:013_013_102 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i* - @angle:046_013_104 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i* - @angle:013_013_104 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i* - @angle:046_013_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:013_013_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:020_013_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:046_013_107 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i* - @angle:013_013_107 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i* - @angle:046_013_108 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* - @angle:013_013_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* - @angle:002_014_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_014_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_014_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_014_009 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a009*_d*_i* - @angle:006_014_009 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a009*_d*_i* - @angle:009_014_010 @atom:*_b*_a009*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_014_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:006_014_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_014_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_014_011 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:006_014_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:009_014_011 @atom:*_b*_a009*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:010_014_011 @atom:*_b*_a010*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:011_014_011 @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:009_014_013 @atom:*_b*_a009*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:011_014_013 @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:002_014_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:006_014_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:010_014_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_014_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:002_014_014 @atom:*_b*_a002*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:006_014_014 @atom:*_b*_a006*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:009_014_014 @atom:*_b*_a009*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:010_014_014 @atom:*_b*_a010*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:011_014_014 @atom:*_b*_a011*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:013_014_014 @atom:*_b*_a013*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:014_014_014 @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* @atom:*_b*_a014*_d*_i* - @angle:017_015_017 @atom:*_b*_a017*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* - @angle:002_015_017 @atom:*_b*_a002*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* - @angle:006_015_017 @atom:*_b*_a006*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* - @angle:013_015_017 @atom:*_b*_a013*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* - @angle:025_015_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_015_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:033_015_033 @atom:*_b*_a033*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:002_015_033 @atom:*_b*_a002*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:006_015_033 @atom:*_b*_a006*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:013_015_033 @atom:*_b*_a013*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:017_015_033 @atom:*_b*_a017*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:017_015_048 @atom:*_b*_a017*_d*_i* @atom:*_b*_a015*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_016_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:013_016_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:002_016_016 @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:006_016_016 @atom:*_b*_a006*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:013_016_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:013_016_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a019*_d*_i* - @angle:025_016_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_016_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:033_016_033 @atom:*_b*_a033*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:002_016_033 @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:006_016_033 @atom:*_b*_a006*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:013_016_033 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:016_016_033 @atom:*_b*_a016*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:013_016_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_016_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:024_016_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:025_016_061 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:025_016_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:060_016_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:025_016_084 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:082_016_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_016_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:084_016_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_016_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:015_017_025 @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_017_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a017*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_018_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* - @angle:019_018_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a018*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:018_018_056 @atom:*_b*_a018*_d*_i* @atom:*_b*_a018*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:013_019_018 @atom:*_b*_a013*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a018*_d*_i* - @angle:016_019_019 @atom:*_b*_a016*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* - @angle:013_019_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* - @angle:018_019_025 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:019_019_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:018_019_047 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:019_019_047 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:018_019_048 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:019_019_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:019_019_050 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:018_019_055 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:018_019_088 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:002_020_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_020_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_020_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_020_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_020_007 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a007*_d*_i* - @angle:007_020_010 @atom:*_b*_a007*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:003_020_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_020_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:013_020_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_020_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:025_020_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_020_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_020_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:025_020_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_020_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_020_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_020_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_020_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_020_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_020_051 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:002_020_051 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:006_020_051 @atom:*_b*_a006*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:010_020_051 @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:024_020_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:025_020_061 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:002_020_064 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:006_020_064 @atom:*_b*_a006*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:010_020_064 @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:013_020_064 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:048_020_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:064_020_064 @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:025_020_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:060_020_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:082_020_082 @atom:*_b*_a082*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:025_020_084 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:082_020_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_020_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:084_020_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:061_020_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:108_020_108 @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* - @angle:013_020_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* - @angle:025_021_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a021*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_022_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a022*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_022_023 @atom:*_b*_a013*_d*_i* @atom:*_b*_a022*_d*_i* @atom:*_b*_a023*_d*_i* - @angle:023_022_025 @atom:*_b*_a023*_d*_i* @atom:*_b*_a022*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:002_024_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_024_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_024_005 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:002_024_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:003_024_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_024_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:003_024_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:013_024_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_024_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_024_016 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:003_024_020 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:003_024_025 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_024_045 @atom:*_b*_a025*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:005_024_045 @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:003_024_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_024_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:002_024_045 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:006_024_045 @atom:*_b*_a006*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:010_024_045 @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:013_024_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_024_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_024_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_024_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_024_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:054_024_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:045_024_059 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:003_024_059 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:013_024_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:045_024_079 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:045_024_084 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:048_024_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:016_024_086 @atom:*_b*_a016*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:045_024_087 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:048_024_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:045_024_088 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:048_024_088 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:045_024_091 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:003_024_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:048_024_103 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a103*_d*_i* - @angle:003_024_106 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i* - @angle:025_025_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a025*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:032_031_032 @atom:*_b*_a032*_d*_i* @atom:*_b*_a031*_d*_i* @atom:*_b*_a032*_d*_i* - @angle:032_031_033 @atom:*_b*_a032*_d*_i* @atom:*_b*_a031*_d*_i* @atom:*_b*_a033*_d*_i* - @angle:035_034_035 @atom:*_b*_a035*_d*_i* @atom:*_b*_a034*_d*_i* @atom:*_b*_a035*_d*_i* - @angle:037_036_037 @atom:*_b*_a037*_d*_i* @atom:*_b*_a036*_d*_i* @atom:*_b*_a037*_d*_i* - @angle:037_036_038 @atom:*_b*_a037*_d*_i* @atom:*_b*_a036*_d*_i* @atom:*_b*_a038*_d*_i* - @angle:040_039_040 @atom:*_b*_a040*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a040*_d*_i* - @angle:041_039_041 @atom:*_b*_a041*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a041*_d*_i* - @angle:040_039_041 @atom:*_b*_a040*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a041*_d*_i* - @angle:043_042_043 @atom:*_b*_a043*_d*_i* @atom:*_b*_a042*_d*_i* @atom:*_b*_a043*_d*_i* - @angle:002_044_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a002*_d*_i* - @angle:002_044_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:006_044_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:002_044_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:006_044_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:010_044_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:002_044_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:006_044_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:010_044_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_044_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_044_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:025_044_045 @atom:*_b*_a025*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:013_044_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:002_044_045 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:006_044_045 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:010_044_045 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_044_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:025_044_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:045_044_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_044_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_044_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_044_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:045_044_079 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:013_044_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:048_044_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:048_044_091 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:025_045_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a045*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_045_044 @atom:*_b*_a025*_d*_i* @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:025_046_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a046*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:013_046_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:001_047_001 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a001*_d*_i* - @angle:001_047_003 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_047_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:003_047_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_047_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:025_047_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:020_047_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_047_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_047_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:003_047_046 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:019_047_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:001_047_046 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:021_047_046 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:025_047_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_047_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:005_047_047 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:020_047_047 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:013_047_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:019_047_047 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:021_047_047 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:001_047_047 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:016_047_047 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:003_047_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_047_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_047_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_047_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:025_047_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_047_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:005_047_050 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:020_047_050 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:013_047_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_047_057 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:013_047_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:020_047_057 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:047_047_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:016_047_057 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_047_058 @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i* - @angle:047_047_058 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i* - @angle:046_047_065 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:047_047_065 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:046_047_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:003_047_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:047_047_091 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:046_047_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:058_047_105 @atom:*_b*_a058*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:013_047_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:020_047_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:047_047_105 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:016_047_105 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:046_047_110 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* - @angle:013_047_110 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* - @angle:048_047_110 @atom:*_b*_a048*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* - @angle:001_047_110 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* - @angle:002_048_012 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:012_048_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i* - @angle:003_048_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:025_048_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_048_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_048_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_048_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:010_048_048 @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_048_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:015_048_048 @atom:*_b*_a015*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:019_048_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:020_048_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:024_048_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:044_048_048 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_048_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:021_048_048 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:001_048_048 @atom:*_b*_a001*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:018_048_048 @atom:*_b*_a018*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:016_048_048 @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_048_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:025_048_049 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:024_048_049 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:003_048_049 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:048_048_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:048_048_050 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:048_048_053 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i* - @angle:055_048_055 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:047_048_055 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:048_048_055 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:049_048_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:013_048_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:044_048_056 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:055_048_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:005_048_056 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:047_048_056 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:050_048_056 @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:048_048_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:021_048_056 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:049_048_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:048_048_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:055_048_057 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:013_048_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:047_048_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:056_048_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:049_048_060 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:048_048_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:057_048_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:056_048_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:055_048_060 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:002_048_060 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_048_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:049_048_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:048_048_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:057_048_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:048_048_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a064*_d*_i* - @angle:048_048_065 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:048_048_066 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a066*_d*_i* - @angle:048_048_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:049_048_081 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:048_048_081 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:049_048_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_048_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:048_048_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:049_048_086 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:048_048_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:056_048_086 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:049_048_088 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:101_048_101 @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i* - @angle:056_048_101 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i* - @angle:048_048_102 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i* - @angle:048_048_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:025_050_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:019_050_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:025_050_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_050_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:003_050_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:013_050_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_050_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:047_050_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:025_050_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_050_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:013_050_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:047_050_050 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:050_050_084 @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:046_050_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:046_050_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:013_050_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:047_050_109 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:006_051_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a006*_d*_i* - @angle:005_051_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_051_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:002_051_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:006_051_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:005_051_020 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:020_051_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:046_051_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:005_051_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:020_051_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_051_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_051_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:013_051_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:020_051_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:013_053_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_053_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:045_053_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:025_053_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_053_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_053_054 @atom:*_b*_a002*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:006_053_054 @atom:*_b*_a006*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:013_053_054 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:048_053_054 @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:054_053_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:025_053_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:013_055_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:045_055_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:013_055_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_055_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_055_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:006_055_048 @atom:*_b*_a006*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_055_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:002_055_054 @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:013_055_054 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:048_055_054 @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:054_055_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* - @angle:045_055_059 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:003_056_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_056_018 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a018*_d*_i* - @angle:025_056_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:045_056_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_056_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_056_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_056_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_056_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:048_056_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:025_056_059 @atom:*_b*_a025*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:048_056_059 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:059_056_059 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* - @angle:059_056_060 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:048_056_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:059_056_082 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:048_056_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:013_056_103 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a103*_d*_i* - @angle:003_057_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* - @angle:003_057_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_057_047 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:003_057_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:045_057_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:003_057_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_057_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:045_057_060 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_057_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:060_057_061 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:045_057_061 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:013_057_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:048_057_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:045_057_062 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:060_057_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:048_057_062 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:013_057_062 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:045_057_081 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:045_057_082 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:061_057_082 @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:060_057_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:045_057_084 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:061_057_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_057_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:082_057_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:084_057_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:081_057_084 @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:045_057_085 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:082_057_085 @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:024_059_055 @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a055*_d*_i* - @angle:049_059_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:013_059_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:055_059_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:024_059_056 @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:056_059_056 @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:056_059_063 @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a063*_d*_i* - @angle:013_060_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_060_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:056_060_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_060_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:020_060_060 @atom:*_b*_a020*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:016_060_060 @atom:*_b*_a016*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_060_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:024_060_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:056_060_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:048_060_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:003_060_060 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:060_060_061 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:024_060_061 @atom:*_b*_a024*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:003_060_061 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:048_060_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:012_060_080 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:048_060_080 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:080_060_081 @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:012_060_081 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:048_060_081 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i* - @angle:003_060_084 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_060_087 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:057_060_087 @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:081_060_087 @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:012_060_087 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:048_060_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:060_060_105 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:056_060_105 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:048_061_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:025_061_057 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:025_061_061 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:060_061_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:025_061_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:061_061_082 @atom:*_b*_a061*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:060_061_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:082_061_083 @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:057_061_084 @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:082_061_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:057_061_088 @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:020_061_088 @atom:*_b*_a020*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:049_062_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:049_062_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:057_062_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:057_062_063 @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a063*_d*_i* - @angle:061_062_063 @atom:*_b*_a061*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a063*_d*_i* - @angle:049_062_105 @atom:*_b*_a049*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:063_062_105 @atom:*_b*_a063*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:061_062_105 @atom:*_b*_a061*_d*_i* @atom:*_b*_a062*_d*_i* @atom:*_b*_a105*_d*_i* - @angle:005_064_005 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:004_064_005 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a005*_d*_i* - @angle:004_064_013 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:005_064_020 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:020_064_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:013_064_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:004_064_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:004_064_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_064_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:020_064_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_064_052 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:013_064_052 @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:020_064_052 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:052_064_052 @atom:*_b*_a052*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* - @angle:025_065_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a065*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_066_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a066*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:078_077_078 @atom:*_b*_a078*_d*_i* @atom:*_b*_a077*_d*_i* @atom:*_b*_a078*_d*_i* - @angle:006_079_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a011*_d*_i* - @angle:013_079_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:005_079_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:005_079_023 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i* - @angle:013_079_023 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i* - @angle:023_079_023 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i* - @angle:013_079_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:023_079_024 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:013_079_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:023_079_044 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:013_079_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:023_079_048 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:005_079_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:024_079_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_079_082 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:046_080_060 @atom:*_b*_a046*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:002_080_060 @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_080_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:046_080_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:002_080_084 @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_080_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_080_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:012_081_057 @atom:*_b*_a012*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:048_081_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_081_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:012_081_060 @atom:*_b*_a012*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:048_081_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_082_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:016_082_024 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:016_082_044 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a044*_d*_i* - @angle:020_082_049 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:016_082_049 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:049_082_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_082_057 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:013_082_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:048_082_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:056_082_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:049_082_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:016_082_061 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:020_082_061 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:057_082_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:013_082_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:044_082_061 @atom:*_b*_a044*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:024_082_061 @atom:*_b*_a024*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:057_082_079 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:061_082_079 @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a079*_d*_i* - @angle:020_082_086 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:061_082_086 @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:057_082_087 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:056_082_087 @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:049_083_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:048_083_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:013_083_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:049_083_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:061_083_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_083_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_084_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a016*_d*_i* - @angle:013_084_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:016_084_024 @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:020_084_049 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:016_084_049 @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:048_084_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:049_084_050 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:020_084_050 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:049_084_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:013_084_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:048_084_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:003_084_057 @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:057_084_058 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a058*_d*_i* - @angle:013_084_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:049_084_080 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:057_084_080 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a080*_d*_i* - @angle:049_084_083 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:057_084_083 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:020_084_083 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:016_084_083 @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:013_084_083 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:013_084_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:057_084_084 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:061_084_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:020_084_086 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:057_084_086 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:049_084_087 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:057_084_087 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:020_084_087 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:016_084_087 @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:061_084_087 @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:013_084_087 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:048_084_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:086_084_087 @atom:*_b*_a086*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:003_084_087 @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:049_085_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:013_085_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a057*_d*_i* - @angle:049_085_085 @atom:*_b*_a049*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:057_085_085 @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:013_085_085 @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a085*_d*_i* - @angle:048_086_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:048_086_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a056*_d*_i* - @angle:048_086_082 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a082*_d*_i* - @angle:048_086_083 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a083*_d*_i* - @angle:048_086_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:048_086_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:056_086_086 @atom:*_b*_a056*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:048_086_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:048_086_088 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:049_087_060 @atom:*_b*_a049*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:046_087_060 @atom:*_b*_a046*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_087_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:049_087_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:046_087_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:084_087_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:082_087_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:002_087_084 @atom:*_b*_a002*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:013_087_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:003_087_084 @atom:*_b*_a003*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:060_087_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* - @angle:084_087_086 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a086*_d*_i* - @angle:049_087_087 @atom:*_b*_a049*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:060_087_087 @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:084_087_087 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:086_087_087 @atom:*_b*_a086*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:084_087_088 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a088*_d*_i* - @angle:048_088_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a049*_d*_i* - @angle:049_088_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:013_088_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:019_088_061 @atom:*_b*_a019*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i* - @angle:061_088_087 @atom:*_b*_a061*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a087*_d*_i* - @angle:004_089_090 @atom:*_b*_a004*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:090_089_091 @atom:*_b*_a090*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:004_089_091 @atom:*_b*_a004*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:013_090_089 @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a089*_d*_i* - @angle:089_090_091 @atom:*_b*_a089*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:013_090_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:024_091_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_091_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:044_091_046 @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_091_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:016_091_046 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:046_091_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:046_091_089 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a089*_d*_i* - @angle:024_091_089 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a089*_d*_i* - @angle:046_091_090 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:016_091_090 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a090*_d*_i* - @angle:091_091_091 @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:013_091_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:044_091_091 @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:046_091_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:024_091_091 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:016_091_091 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:089_091_091 @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:047_091_091 @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:090_091_091 @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* - @angle:013_095_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_095_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_101_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_101_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_101_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_101_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:013_102_103 @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* - @angle:048_102_103 @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* - @angle:103_102_103 @atom:*_b*_a103*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* - @angle:025_103_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a103*_d*_i* @atom:*_b*_a025*_d*_i* - @angle:025_103_102 @atom:*_b*_a025*_d*_i* @atom:*_b*_a103*_d*_i* @atom:*_b*_a102*_d*_i* - @angle:013_104_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_105_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a010*_d*_i* - @angle:003_105_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_105_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:045_105_047 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:013_105_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:003_105_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:003_105_051 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:047_105_051 @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a051*_d*_i* - @angle:045_105_060 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:006_105_060 @atom:*_b*_a006*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:010_105_060 @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:013_105_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:051_105_060 @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* - @angle:045_105_062 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:060_105_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:006_105_062 @atom:*_b*_a006*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:010_105_062 @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:013_105_062 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:051_105_062 @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* - @angle:004_106_024 @atom:*_b*_a004*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:024_106_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i* - @angle:013_107_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:003_107_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:001_108_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_108_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i* - @angle:013_108_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:020_108_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* - @angle:013_108_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a021*_d*_i* - @angle:045_108_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:013_108_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i* - @angle:046_108_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_108_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i* - @angle:013_108_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a065*_d*_i* - @angle:013_108_066 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a066*_d*_i* - @angle:013_108_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a108*_d*_i* - @angle:046_109_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a048*_d*_i* - @angle:046_109_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:013_109_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i* - @angle:046_109_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:013_109_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:050_109_109 @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:048_109_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* - @angle:004_110_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i* - @angle:047_110_047 @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i* - } #(end of angles by type) - - - - - # ----------- Dihedral Interactions: ------------ - # http://lammps.sandia.gov/doc/dihedral_opls.html - # Syntax: - # dihedral_coeff DihedralTypeName parameters... - - write_once("In Settings") { - dihedral_coeff @dihedral:X_002_002_002 -2.5 1.25 3.1 0.0 - dihedral_coeff @dihedral:X_002_002_006 -2.5 1.25 3.1 0.0 - dihedral_coeff @dihedral:001_002_002_002 -2.0 0.7 3.0 0.0 - dihedral_coeff @dihedral:001_002_002_006 -2.0 0.7 3.0 0.0 - dihedral_coeff @dihedral:002_002_002_002 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_002_006 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_002_010 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_002_013 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_002_065 -2.0 0.5 3.25 0.0 - dihedral_coeff @dihedral:006_002_002_006 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:006_002_002_065 -2.0 0.5 3.25 0.0 - dihedral_coeff @dihedral:010_002_002_010 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_005_007 0.3 0.0 1.3 0.0 - dihedral_coeff @dihedral:006_002_005_007 0.3 0.0 1.3 0.0 - dihedral_coeff @dihedral:010_002_005_007 0.3 0.0 1.3 0.0 - dihedral_coeff @dihedral:X_002_010_002 -2.5 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_010_002 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:002_002_013_002 -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:006_002_020_002 -7.4 3.0 1.8 0.0 - dihedral_coeff @dihedral:006_002_020_006 -8.4 3.0 1.8 0.0 - dihedral_coeff @dihedral:004_003_003_004 1.6 3.2 0.0 0.0 - dihedral_coeff @dihedral:004_003_003_013 0.0 0.5 0.0 0.0 - dihedral_coeff @dihedral:004_003_003_024 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_003_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_003_013 0.7 -1.5 0.0 0.0 - dihedral_coeff @dihedral:013_003_003_024 -0.5 0.2 0.0 0.0 - dihedral_coeff @dihedral:013_003_003_046 0.8 -0.76 0.0 0.0 - dihedral_coeff @dihedral:024_003_003_046 -0.9 0.3 0.0 0.0 - dihedral_coeff @dihedral:046_003_003_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:003_003_005_007 3.0 5.5 0.0 0.0 - dihedral_coeff @dihedral:004_003_005_007 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_005_007 1.5 5.5 0.0 0.0 - dihedral_coeff @dihedral:024_003_005_007 -2.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_005_007 1.5 5.5 0.0 0.0 - dihedral_coeff @dihedral:048_003_005_007 4.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:001_003_013_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:001_003_013_046 0.0 0.0 0.36 0.0 - dihedral_coeff @dihedral:003_003_013_046 0.0 0.0 0.085 0.0 - dihedral_coeff @dihedral:004_003_013_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_021 -0.65 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_044 0.0 0.82 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_024 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_013_048 0.0 0.546 0.0 0.0 - dihedral_coeff @dihedral:005_003_013_013 0.0 1.412 0.0 0.0 - dihedral_coeff @dihedral:005_003_013_044 5.26 0.82 0.0 0.0 - dihedral_coeff @dihedral:005_003_013_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_013_013 1.454 -0.144 -0.775 0.0 - dihedral_coeff @dihedral:013_003_013_046 0.0 0.0 0.275 0.0 - dihedral_coeff @dihedral:020_003_013_013 0.0 0.0 -0.553 0.0 - dihedral_coeff @dihedral:020_003_013_046 0.0 0.0 0.132 0.0 - dihedral_coeff @dihedral:021_003_013_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:021_003_013_046 0.0 0.0 0.36 0.0 - dihedral_coeff @dihedral:024_003_013_013 1.173 0.189 -1.2 0.0 - dihedral_coeff @dihedral:024_003_013_021 0.65 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_003_013_024 1.816 1.222 1.581 0.0 - dihedral_coeff @dihedral:024_003_013_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_013_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_013_046 0.0 0.0 0.36 0.0 - dihedral_coeff @dihedral:048_003_013_046 0.0 0.0 0.275 0.0 - dihedral_coeff @dihedral:052_003_013_013 0.0 0.82 0.0 0.0 - dihedral_coeff @dihedral:052_003_013_044 0.0 0.82 0.0 0.0 - dihedral_coeff @dihedral:052_003_013_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:065_003_013_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:065_003_013_046 0.0 0.0 0.36 0.0 - dihedral_coeff @dihedral:107_003_013_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_020_013 0.0 5.124 0.0 0.0 - dihedral_coeff @dihedral:004_003_020_048 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_020_013 4.669 5.124 0.0 0.0 - dihedral_coeff @dihedral:013_003_020_048 1.5 5.0 0.0 0.0 - dihedral_coeff @dihedral:024_003_020_013 -2.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_020_013 4.669 5.124 0.0 0.0 - dihedral_coeff @dihedral:048_003_020_013 4.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:003_003_024_013 0.4 4.9 0.0 0.0 - dihedral_coeff @dihedral:003_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_005 0.0 6.603 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_013 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_047 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_048 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:004_003_024_091 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:005_003_024_013 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:005_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:013_003_024_005 4.542 6.603 1.045 0.0 - dihedral_coeff @dihedral:013_003_024_013 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:013_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:013_003_024_048 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:020_003_024_013 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:020_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:024_003_024_003 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:024_003_024_013 4.6 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:046_003_024_013 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:046_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:047_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:048_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:048_003_024_048 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:048_003_024_084 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:048_003_024_087 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:084_003_024_048 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:084_003_024_084 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:084_003_024_087 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:087_003_024_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:087_003_024_048 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:087_003_024_084 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:087_003_024_087 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:X_003_047_013 0.9 0.23 -0.505 0.0 - dihedral_coeff @dihedral:004_003_047_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_047_047 2.5 6.0 0.0 0.0 - dihedral_coeff @dihedral:005_003_047_047 3.2 -3.0 0.0 0.0 - dihedral_coeff @dihedral:024_003_047_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_003_047_047 2.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:107_003_047_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:107_003_047_047 2.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:005_003_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:013_003_048_048 0.0 0.2 0.0 0.0 - dihedral_coeff @dihedral:020_003_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:024_003_048_048 0.0 1.1 0.0 0.0 - dihedral_coeff @dihedral:046_003_048_048 0.0 0.2 0.0 0.0 - dihedral_coeff @dihedral:X_003_050_013 0.9 0.23 -0.505 0.0 - dihedral_coeff @dihedral:004_003_050_047 2.5 6.0 0.0 0.0 - dihedral_coeff @dihedral:005_003_050_047 3.2 -3.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_050_047 0.8 -3.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_056_X 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_003_056_013 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_056_X 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_003_056_045 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:X_003_060_X 0.0 7.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_060_X 0.0 7.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_082_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_082_057 2.0 1.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_082_061 0.0 1.0 0.0 0.0 - dihedral_coeff @dihedral:082_003_082_057 -2.0 1.0 0.0 0.0 - dihedral_coeff @dihedral:082_003_082_061 0.0 1.0 0.0 0.0 - dihedral_coeff @dihedral:004_003_084_020 -0.75 1.5 0.0 0.0 - dihedral_coeff @dihedral:004_003_084_087 0.75 1.5 0.0 0.0 - dihedral_coeff @dihedral:084_003_084_020 0.0 1.5 0.0 0.0 - dihedral_coeff @dihedral:084_003_084_087 0.0 1.5 0.0 0.0 - dihedral_coeff @dihedral:048_003_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_003_087_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:004_003_087_084 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:004_003_087_087 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:024_003_087_084 0.0 1.1 0.0 0.0 - dihedral_coeff @dihedral:024_003_087_087 0.0 1.1 0.0 0.0 - dihedral_coeff @dihedral:004_003_107_013 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:013_003_107_013 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:004_003_109_109 2.5 6.0 0.0 0.0 - dihedral_coeff @dihedral:005_003_109_109 3.2 -3.0 0.0 0.0 - dihedral_coeff @dihedral:X_004_106_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_010_002 0.3 0.0 0.5 0.0 - dihedral_coeff @dihedral:007_005_010_006 0.3 0.0 0.5 0.0 - dihedral_coeff @dihedral:007_005_013_002 0.0 0.0 0.2 0.0 - dihedral_coeff @dihedral:007_005_013_006 0.0 0.0 0.2 0.0 - dihedral_coeff @dihedral:007_005_013_013 -0.356 -0.174 0.492 0.0 - dihedral_coeff @dihedral:007_005_013_046 0.0 0.0 0.352 0.0 - dihedral_coeff @dihedral:007_005_013_047 -0.9 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_013_048 -0.9 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_013_050 -0.9 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_044_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:007_005_044_045 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:007_005_024_003 5.519 -6.7 0.581 0.0 - dihedral_coeff @dihedral:007_005_024_045 2.722 -5.154 0.0 0.0 - dihedral_coeff @dihedral:007_005_047_047 0.0 1.682 0.0 0.0 - dihedral_coeff @dihedral:007_005_048_048 0.0 1.682 0.0 0.0 - dihedral_coeff @dihedral:007_005_051_020 -1.257 -1.806 0.003 0.0 - dihedral_coeff @dihedral:007_005_056_003 3.0 3.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_064_004 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_064_005 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_079_013 -0.75 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_079_023 0.75 0.0 0.0 0.0 - dihedral_coeff @dihedral:007_005_079_048 2.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_013_013_003 -4.344 -1.714 0.0 0.0 - dihedral_coeff @dihedral:X_013_013_013 1.711 -0.5 0.663 0.0 - dihedral_coeff @dihedral:X_013_013_024 1.428 0.086 0.029 0.0 - dihedral_coeff @dihedral:001_013_013_001 -2.5 0.0 0.25 0.0 - dihedral_coeff @dihedral:001_013_013_005 0.0 0.0 0.54 0.0 - dihedral_coeff @dihedral:001_013_013_013 0.3 -0.4 0.4 0.0 - dihedral_coeff @dihedral:001_013_013_046 0.0 0.0 0.4 0.0 - dihedral_coeff @dihedral:003_013_013_003 -0.55 0.0 1.0 0.0 - dihedral_coeff @dihedral:003_013_013_005 -6.18 0.0 0.0 0.0 - dihedral_coeff @dihedral:003_013_013_013 -2.06 -0.313 0.315 0.0 - dihedral_coeff @dihedral:003_013_013_015 -4.344 -1.714 0.0 0.0 - dihedral_coeff @dihedral:003_013_013_016 -4.344 -1.714 0.0 0.0 - dihedral_coeff @dihedral:003_013_013_024 -9.0 2.0 0.8 0.0 - dihedral_coeff @dihedral:003_013_013_046 0.0 0.0 -0.1 0.0 - dihedral_coeff @dihedral:003_013_013_048 -1.697 -0.456 0.585 0.0 - dihedral_coeff @dihedral:003_013_013_080 -1.697 -0.456 0.585 0.0 - dihedral_coeff @dihedral:005_013_013_005 9.508 0.0 0.0 0.0 - dihedral_coeff @dihedral:005_013_013_013 -1.552 0.0 0.0 0.0 - dihedral_coeff @dihedral:005_013_013_020 4.319 0.0 0.0 0.0 - dihedral_coeff @dihedral:005_013_013_044 8.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:005_013_013_024 6.28 -1.467 2.03 0.0 - dihedral_coeff @dihedral:005_013_013_046 0.0 0.0 0.468 0.0 - dihedral_coeff @dihedral:013_013_013_013 1.3 -0.05 0.2 0.0 - dihedral_coeff @dihedral:013_013_013_015 1.262 -0.198 0.465 0.0 - dihedral_coeff @dihedral:013_013_013_016 2.619 -0.62 0.258 0.0 - dihedral_coeff @dihedral:013_013_013_019 0.0 -0.65 0.0 0.0 - dihedral_coeff @dihedral:013_013_013_021 0.0 0.0 0.4 0.0 - dihedral_coeff @dihedral:013_013_013_044 2.392 -0.674 0.55 0.0 - dihedral_coeff @dihedral:013_013_013_024 0.845 -0.962 0.713 0.0 - dihedral_coeff @dihedral:013_013_013_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_013_013_051 1.3 -0.05 0.2 0.0 - dihedral_coeff @dihedral:013_013_013_053 2.732 -0.229 0.485 0.0 - dihedral_coeff @dihedral:013_013_013_065 0.0 0.0 0.4 0.0 - dihedral_coeff @dihedral:013_013_013_066 0.0 0.0 0.4 0.0 - dihedral_coeff @dihedral:013_013_013_079 1.262 -0.198 0.465 0.0 - dihedral_coeff @dihedral:013_013_013_107 1.964 0.0 0.659 0.0 - dihedral_coeff @dihedral:013_013_013_108 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:015_013_013_046 0.0 0.0 0.452 0.0 - dihedral_coeff @dihedral:016_013_013_046 0.0 0.0 0.452 0.0 - dihedral_coeff @dihedral:019_013_013_046 0.0 0.0 0.366 0.0 - dihedral_coeff @dihedral:020_013_013_020 -0.55 0.0 0.0 0.0 - dihedral_coeff @dihedral:020_013_013_046 0.0 0.0 0.468 0.0 - dihedral_coeff @dihedral:021_013_013_021 -0.25 0.0 0.0 0.0 - dihedral_coeff @dihedral:021_013_013_044 2.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:021_013_013_046 0.0 0.0 0.4 0.0 - dihedral_coeff @dihedral:044_013_013_044 11.035 -0.968 0.27 0.0 - dihedral_coeff @dihedral:044_013_013_046 -1.013 -0.709 0.473 0.0 - dihedral_coeff @dihedral:044_013_013_048 -0.8 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_013_013_046 0.0 0.0 0.464 0.0 - dihedral_coeff @dihedral:024_013_013_048 0.845 -0.962 0.713 0.0 - dihedral_coeff @dihedral:024_013_013_080 0.845 -0.962 0.713 0.0 - dihedral_coeff @dihedral:046_013_013_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_013_013_047 0.0 0.0 0.366 0.0 - dihedral_coeff @dihedral:046_013_013_048 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:046_013_013_051 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_013_013_053 0.0 0.0 0.384 0.0 - dihedral_coeff @dihedral:046_013_013_055 0.0 0.0 -0.582 0.0 - dihedral_coeff @dihedral:046_013_013_059 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:046_013_013_062 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:046_013_013_065 0.0 0.0 0.4 0.0 - dihedral_coeff @dihedral:046_013_013_066 0.0 0.0 0.4 0.0 - dihedral_coeff @dihedral:046_013_013_079 0.0 0.0 0.452 0.0 - dihedral_coeff @dihedral:046_013_013_080 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:046_013_013_082 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:046_013_013_083 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:046_013_013_084 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:046_013_013_087 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:046_013_013_088 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:046_013_013_102 0.0 0.0 -0.225 0.0 - dihedral_coeff @dihedral:046_013_013_104 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_013_013_107 0.0 0.0 0.464 0.0 - dihedral_coeff @dihedral:046_013_013_108 0.0 0.0 0.45 0.0 - dihedral_coeff @dihedral:046_013_013_109 0.0 0.0 0.366 0.0 - dihedral_coeff @dihedral:048_013_013_053 1.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:108_013_013_108 5.2 -0.5 0.0 0.0 - dihedral_coeff @dihedral:013_013_015_017 -0.759 -0.282 0.68 0.0 - dihedral_coeff @dihedral:046_013_015_017 0.0 0.0 0.48 0.0 - dihedral_coeff @dihedral:013_013_016_013 0.925 -0.576 0.677 0.0 - dihedral_coeff @dihedral:013_013_016_016 1.941 -0.836 0.935 0.0 - dihedral_coeff @dihedral:046_013_016_013 0.0 0.0 0.647 0.0 - dihedral_coeff @dihedral:046_013_016_016 0.0 0.0 0.558 0.0 - dihedral_coeff @dihedral:046_013_016_048 0.0 0.0 0.647 0.0 - dihedral_coeff @dihedral:X_013_018_019 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_018_019 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_013_019_018 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_013_019_019 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_019_019 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_019_019 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_013_020_013 -0.521 -2.018 1.996 0.0 - dihedral_coeff @dihedral:056_013_020_013 -0.5 -1.5 1.0 0.0 - dihedral_coeff @dihedral:057_013_020_013 -0.5 -1.5 1.0 0.0 - dihedral_coeff @dihedral:013_013_020_003 -1.22 -0.126 0.422 0.0 - dihedral_coeff @dihedral:013_013_020_013 0.65 -0.25 0.67 0.0 - dihedral_coeff @dihedral:013_013_020_064 -1.42 -0.62 0.1 0.0 - dihedral_coeff @dihedral:046_013_020_X 0.0 0.0 0.76 0.0 - dihedral_coeff @dihedral:046_013_020_003 0.0 0.0 0.198 0.0 - dihedral_coeff @dihedral:046_013_020_047 0.0 0.0 0.76 0.0 - dihedral_coeff @dihedral:046_013_020_048 0.0 0.0 0.76 0.0 - dihedral_coeff @dihedral:046_013_020_051 0.0 0.0 0.76 0.0 - dihedral_coeff @dihedral:046_013_020_064 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:X_013_024_045 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:003_013_024_003 -2.365 0.912 -0.85 0.0 - dihedral_coeff @dihedral:003_013_024_013 -1.737 1.251 -3.501 0.0 - dihedral_coeff @dihedral:003_013_024_045 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_024_003 0.0 0.462 0.0 0.0 - dihedral_coeff @dihedral:013_013_024_013 4.753 -0.734 0.0 0.0 - dihedral_coeff @dihedral:013_013_024_045 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_024_059 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_024_079 2.929 -2.533 0.497 0.0 - dihedral_coeff @dihedral:013_013_024_091 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:046_013_024_003 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_024_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_024_045 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_024_048 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_024_079 1.362 -1.457 0.149 0.0 - dihedral_coeff @dihedral:048_013_024_059 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_044_013 0.416 -0.128 0.695 0.0 - dihedral_coeff @dihedral:013_013_044_045 -0.19 -0.417 0.418 0.0 - dihedral_coeff @dihedral:046_013_044_013 0.0 0.0 0.56 0.0 - dihedral_coeff @dihedral:046_013_044_045 0.0 0.0 0.4 0.0 - dihedral_coeff @dihedral:046_013_044_048 0.0 0.0 0.56 0.0 - dihedral_coeff @dihedral:X_013_047_013 1.711 -0.5 0.663 0.0 - dihedral_coeff @dihedral:X_013_047_046 0.0 0.0 0.468 0.0 - dihedral_coeff @dihedral:X_013_047_047 0.5 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_013_047_050 0.5 0.0 0.0 0.0 - dihedral_coeff @dihedral:001_013_047_047 0.5 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_047_013 2.817 -0.169 0.543 0.0 - dihedral_coeff @dihedral:013_013_047_047 0.346 0.405 -0.904 0.0 - dihedral_coeff @dihedral:013_013_047_050 0.346 0.405 -0.904 0.0 - dihedral_coeff @dihedral:046_013_047_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_013_047_046 0.0 0.0 0.318 0.0 - dihedral_coeff @dihedral:046_013_047_047 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:046_013_047_050 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:046_013_047_110 0.0 0.0 -0.25 0.0 - dihedral_coeff @dihedral:047_013_047_013 0.0 -8.0 0.0 0.0 - dihedral_coeff @dihedral:047_013_047_046 0.0 -8.0 0.0 0.0 - dihedral_coeff @dihedral:X_013_048_048 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:001_013_048_048 0.0 0.45 0.0 0.0 - dihedral_coeff @dihedral:013_013_048_048 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_048_056 -0.5 0.5 -0.5 0.0 - dihedral_coeff @dihedral:021_013_048_048 0.0 -0.4 0.0 0.0 - dihedral_coeff @dihedral:046_013_048_048 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:064_013_048_048 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:065_013_048_048 0.0 0.0 0.4 0.0 - dihedral_coeff @dihedral:X_013_050_047 0.5 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_050_050 0.346 0.405 -0.904 0.0 - dihedral_coeff @dihedral:046_013_050_047 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:046_013_050_050 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:046_013_050_109 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:013_013_051_X 1.711 -0.5 0.663 0.0 - dihedral_coeff @dihedral:013_013_051_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_013_051_020 0.0 0.0 0.468 0.0 - dihedral_coeff @dihedral:013_013_053_013 1.438 -0.124 0.264 0.0 - dihedral_coeff @dihedral:013_013_053_045 0.0 0.0 0.347 0.0 - dihedral_coeff @dihedral:046_013_053_013 0.0 0.0 0.302 0.0 - dihedral_coeff @dihedral:046_013_053_045 0.0 0.0 0.261 0.0 - dihedral_coeff @dihedral:046_013_053_048 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:046_013_053_054 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_013_055_045 -0.19 -0.417 0.418 0.0 - dihedral_coeff @dihedral:013_013_055_048 1.829 0.243 -0.498 0.0 - dihedral_coeff @dihedral:013_013_055_054 -0.19 -0.417 0.418 0.0 - dihedral_coeff @dihedral:046_013_055_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_055_045 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_055_048 0.0 0.0 0.177 0.0 - dihedral_coeff @dihedral:013_013_056_018 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_013_057_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_057_X 1.0 -0.35 0.0 0.0 - dihedral_coeff @dihedral:013_013_057_062 2.756 -0.872 -3.68 0.0 - dihedral_coeff @dihedral:013_013_057_082 -1.0 -0.35 0.0 0.0 - dihedral_coeff @dihedral:020_013_057_X 1.5 -1.5 0.0 0.0 - dihedral_coeff @dihedral:020_013_057_062 -1.5 -1.5 0.0 0.0 - dihedral_coeff @dihedral:020_013_057_082 -1.5 -1.5 0.0 0.0 - dihedral_coeff @dihedral:013_013_059_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_059_056 0.0 0.5 -0.5 0.0 - dihedral_coeff @dihedral:046_013_059_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_062_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_062_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_064_020 0.0 0.0 0.25 0.0 - dihedral_coeff @dihedral:046_013_064_052 0.0 0.0 0.25 0.0 - dihedral_coeff @dihedral:048_013_064_020 2.25 0.0 0.0 0.0 - dihedral_coeff @dihedral:048_013_064_052 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_013_079_023 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_013_079_024 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_079_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_079_023 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_079_005 0.0 0.0 0.35 0.0 - dihedral_coeff @dihedral:046_013_079_013 0.0 0.0 0.35 0.0 - dihedral_coeff @dihedral:046_013_079_023 0.0 0.0 0.35 0.0 - dihedral_coeff @dihedral:046_013_079_048 0.0 0.0 0.35 0.0 - dihedral_coeff @dihedral:013_013_080_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_080_060 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_080_084 -0.714 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_080_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_080_060 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_080_084 0.0 0.0 -0.48 0.0 - dihedral_coeff @dihedral:013_013_082_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_082_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_083_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_083_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:001_013_084_X 0.0 0.45 0.0 0.0 - dihedral_coeff @dihedral:013_013_084_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_084_057 1.7 -0.6 0.0 0.0 - dihedral_coeff @dihedral:021_013_084_X 0.0 -0.4 0.0 0.0 - dihedral_coeff @dihedral:046_013_084_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:001_013_087_X 0.0 0.45 0.0 0.0 - dihedral_coeff @dihedral:013_013_087_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:021_013_087_X 0.0 -0.4 0.0 0.0 - dihedral_coeff @dihedral:046_013_087_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_088_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_088_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_013_090_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_090_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_091_091 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_013_095_013 0.0 -1.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_095_046 0.0 -1.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_102_103 0.0 0.4 0.0 0.0 - dihedral_coeff @dihedral:046_013_102_103 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_104_013 1.0 -0.5 0.5 0.0 - dihedral_coeff @dihedral:046_013_104_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:X_013_105_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_105_X 1.0 -0.35 0.0 0.0 - dihedral_coeff @dihedral:013_013_105_062 -1.0 -0.35 0.0 0.0 - dihedral_coeff @dihedral:013_013_105_082 -1.0 -0.35 0.0 0.0 - dihedral_coeff @dihedral:020_013_105_X 1.5 -1.5 0.0 0.0 - dihedral_coeff @dihedral:020_013_105_062 3.132 -1.491 2.744 0.0 - dihedral_coeff @dihedral:020_013_105_082 -1.5 -1.5 0.0 0.0 - dihedral_coeff @dihedral:003_013_107_013 -1.737 1.251 -3.501 0.0 - dihedral_coeff @dihedral:013_013_107_003 -1.396 -0.427 0.0 0.0 - dihedral_coeff @dihedral:013_013_107_013 4.753 -0.734 0.0 0.0 - dihedral_coeff @dihedral:046_013_107_003 0.0 0.0 -0.139 0.0 - dihedral_coeff @dihedral:046_013_107_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_107_048 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_108_013 1.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_108_045 0.0 0.0 0.26 0.0 - dihedral_coeff @dihedral:046_013_108_013 0.0 0.0 0.18 0.0 - dihedral_coeff @dihedral:046_013_108_020 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_013_108_045 0.0 0.0 0.18 0.0 - dihedral_coeff @dihedral:013_013_109_109 0.346 0.405 -0.904 0.0 - dihedral_coeff @dihedral:046_013_109_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_013_109_046 0.0 0.0 0.318 0.0 - dihedral_coeff @dihedral:046_013_109_109 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:017_015_048_X 0.0 1.1 0.0 0.0 - dihedral_coeff @dihedral:017_015_048_048 0.0 1.1 0.0 0.0 - dihedral_coeff @dihedral:013_016_016_013 0.0 -7.414 1.705 0.0 - dihedral_coeff @dihedral:013_016_048_048 0.0 0.6 0.0 0.0 - dihedral_coeff @dihedral:013_016_048_056 1.6 5.1 0.0 0.0 - dihedral_coeff @dihedral:013_016_059_056 0.0 4.8 0.0 0.0 - dihedral_coeff @dihedral:084_016_082_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:084_016_082_061 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:082_016_084_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:082_016_084_083 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:082_016_084_088 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_016_091_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:019_018_048_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:019_018_048_048 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:018_018_056_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:018_018_056_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_019_019_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_019_019_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_019_019_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_019_019_047 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_019_019_109 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_019_019_047 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_019_019_109 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:019_019_047_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:019_019_047_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:019_019_047_047 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_020_044_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_020_044_045 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_020_047_013 0.65 -0.25 0.67 0.0 - dihedral_coeff @dihedral:013_020_047_046 0.0 0.0 0.76 0.0 - dihedral_coeff @dihedral:013_020_047_047 -3.5 3.0 0.0 0.0 - dihedral_coeff @dihedral:013_020_047_050 -3.5 3.0 0.0 0.0 - dihedral_coeff @dihedral:003_020_048_048 0.0 2.5 0.0 0.0 - dihedral_coeff @dihedral:013_020_048_048 0.0 3.0 0.0 0.0 - dihedral_coeff @dihedral:013_020_048_056 0.4 5.5 0.0 0.0 - dihedral_coeff @dihedral:064_020_048_048 0.0 2.99 0.0 0.0 - dihedral_coeff @dihedral:013_020_051_005 -0.375 -1.358 0.004 0.0 - dihedral_coeff @dihedral:013_020_051_013 0.65 -0.25 0.67 0.0 - dihedral_coeff @dihedral:013_020_051_020 -0.375 -1.358 0.004 0.0 - dihedral_coeff @dihedral:013_020_051_046 0.0 0.0 0.76 0.0 - dihedral_coeff @dihedral:013_020_056_003 3.0 3.0 0.0 0.0 - dihedral_coeff @dihedral:013_020_059_056 0.0 5.2 0.0 0.0 - dihedral_coeff @dihedral:X_020_064_052 0.0 0.0 0.562 0.0 - dihedral_coeff @dihedral:013_020_064_013 3.5 -3.3 1.5 0.0 - dihedral_coeff @dihedral:013_020_064_052 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:048_020_064_004 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:084_020_082_061 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:082_020_084_088 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:084_020_084_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:084_020_084_087 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:108_020_108_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:108_020_108_020 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_024_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:003_024_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:013_024_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_024_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:059_024_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:082_024_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:084_024_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:X_024_059_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_024_059_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:045_024_059_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_024_060_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_024_079_023 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_024_079_048 2.074 -2.966 2.473 0.0 - dihedral_coeff @dihedral:045_024_079_048 1.671 -4.901 0.669 0.0 - dihedral_coeff @dihedral:013_024_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_024_082_016 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_024_082_020 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_024_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_024_082_016 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_024_082_020 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_024_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:X_024_084_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:003_024_084_084 0.0 3.0 0.0 0.0 - dihedral_coeff @dihedral:045_024_084_016 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_024_084_020 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_024_084_016 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_024_084_020 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:003_024_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:003_024_086_056 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:003_024_086_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:047_024_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:047_024_086_056 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_024_087_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_024_088_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:003_024_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:003_024_091_089 -1.396 -0.427 0.0 0.0 - dihedral_coeff @dihedral:003_024_091_091 -1.396 -0.427 0.0 0.0 - dihedral_coeff @dihedral:045_024_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:045_024_091_089 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:045_024_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_024_106_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_044_044_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_044_044_045 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:045_044_044_045 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_044_048_048 -7.582 3.431 3.198 0.0 - dihedral_coeff @dihedral:045_044_048_048 0.0 2.03 0.0 0.0 - dihedral_coeff @dihedral:059_044_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:082_044_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:084_044_048_048 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_044_082_016 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_044_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_044_082_016 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_044_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:047_046_047_013 0.0 -8.0 0.0 0.0 - dihedral_coeff @dihedral:047_046_047_046 0.0 -8.0 0.0 0.0 - dihedral_coeff @dihedral:X_047_047_X 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:X_047_047_019 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:003_047_047_024 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:003_047_047_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:005_047_047_013 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:005_047_047_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_047_047_013 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_047_047_019 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_047_047_020 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_047_047_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:019_047_047_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:020_047_047_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:021_047_047_021 -1.6 14.0 0.0 0.0 - dihedral_coeff @dihedral:021_047_047_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_047_047_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_047_047_048 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_047_048_048 0.205 -0.531 0.0 0.0 - dihedral_coeff @dihedral:046_047_048_048 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:046_047_048_056 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:047_047_048_048 1.241 3.353 -0.286 0.0 - dihedral_coeff @dihedral:013_047_050_013 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_047_050_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_047_050_048 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_047_050_050 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_047_050_109 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:024_047_050_003 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_047_050_013 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_047_050_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_047_050_048 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_047_050_050 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_047_050_109 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:X_047_084_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_047_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:003_047_086_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_047_086_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_047_086_024 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_047_087_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_047_088_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:013_047_110_047 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_047_110_047 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_048_048_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_048_048_013 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_048_048_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_048_048_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:001_048_048_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:001_048_048_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:013_048_048_013 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:013_048_048_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:013_048_048_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:013_048_048_050 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:021_048_048_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:021_048_048_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:044_048_048_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:047_048_048_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_048_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_048_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_048_050 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_048_055 0.0 1.62 0.0 -0.44 - dihedral_coeff @dihedral:048_048_048_060 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_048_065 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_048_066 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_048_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_048_109 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_048_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_048_050 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_048_060 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_048_065 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_048_066 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_048_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_048_109 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:056_048_048_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_050_046 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:048_048_050_047 1.241 3.353 -0.286 0.0 - dihedral_coeff @dihedral:056_048_050_046 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:056_048_050_047 1.241 3.353 -0.286 0.0 - dihedral_coeff @dihedral:048_048_053_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:048_048_053_054 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_048_055_045 0.0 2.03 0.0 0.0 - dihedral_coeff @dihedral:048_048_055_045 0.0 3.9 0.0 0.0 - dihedral_coeff @dihedral:055_048_055_013 0.0 7.936 0.0 0.0 - dihedral_coeff @dihedral:055_048_055_045 0.0 3.9 0.0 0.0 - dihedral_coeff @dihedral:060_048_055_045 0.0 2.03 0.0 0.0 - dihedral_coeff @dihedral:X_048_056_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_056_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_056_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_048_060_X 0.0 7.0 0.0 0.0 - dihedral_coeff @dihedral:X_048_079_023 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:048_048_079_013 0.0 -0.9 0.0 0.0 - dihedral_coeff @dihedral:048_048_079_024 1.656 -0.768 -0.117 0.0 - dihedral_coeff @dihedral:048_048_086_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_086_056 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_048_086_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_086_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_086_056 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_086_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:056_048_086_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:056_048_086_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_048_088_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:056_048_101_013 0.0 3.651 0.0 0.0 - dihedral_coeff @dihedral:048_048_102_103 0.0 1.15 0.0 0.0 - dihedral_coeff @dihedral:048_048_109_013 0.205 -0.531 0.0 0.0 - dihedral_coeff @dihedral:048_048_109_046 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:048_048_109_109 1.241 3.353 -0.286 0.0 - dihedral_coeff @dihedral:X_050_050_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:003_050_050_003 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:013_050_050_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_050_050_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_050_050_047 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:046_050_050_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_050_050_047 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:047_050_050_047 1.423 4.055 0.858 0.0 - dihedral_coeff @dihedral:013_050_109_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:013_050_109_109 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:046_050_109_013 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_050_109_046 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:046_050_109_109 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:047_050_109_013 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:047_050_109_046 0.0 0.0 -0.372 0.0 - dihedral_coeff @dihedral:047_050_109_109 1.423 4.055 0.858 0.0 - dihedral_coeff @dihedral:013_053_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:048_053_082_061 0.0 2.1 0.0 0.0 - dihedral_coeff @dihedral:045_055_059_X 0.0 2.03 0.0 0.0 - dihedral_coeff @dihedral:013_056_056_013 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:013_056_056_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_056_056_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_056_059_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_056_059_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_056_060_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_056_062_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_056_082_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_056_086_048 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_056_086_086 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_057_060_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:045_057_060_X 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:X_057_061_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_057_062_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_057_081_X 0.0 3.05 0.0 0.0 - dihedral_coeff @dihedral:X_057_082_X 0.0 4.65 0.0 0.0 - dihedral_coeff @dihedral:X_057_082_049 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:045_057_082_X 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:X_057_084_X 0.0 2.8 0.0 0.0 - dihedral_coeff @dihedral:045_057_084_X 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:061_057_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:084_057_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_060_060_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_060_061_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_060_080_X 0.0 3.35 0.0 0.0 - dihedral_coeff @dihedral:X_060_081_X 0.0 6.0 0.0 0.0 - dihedral_coeff @dihedral:X_060_087_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_060_087_084 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:060_060_087_084 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_061_061_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_061_062_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_061_082_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_061_082_049 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:083_061_082_016 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:088_061_082_016 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:088_061_082_020 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_061_083_X 0.0 4.8 0.0 0.0 - dihedral_coeff @dihedral:082_061_083_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:082_061_083_084 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_061_084_X 0.0 10.0 0.0 0.0 - dihedral_coeff @dihedral:X_061_088_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:082_061_088_084 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_080_084_X 0.0 13.05 0.0 0.0 - dihedral_coeff @dihedral:X_082_084_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:016_082_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:020_082_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:057_082_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:061_082_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_082_087_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_083_084_X 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:X_083_084_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:049_083_084_X 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:049_083_084_016 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:049_083_084_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:061_083_084_016 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:061_083_084_020 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:061_083_084_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_083_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:061_083_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:061_083_087_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:084_083_087_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_084_084_X 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:X_084_084_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:016_084_084_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:049_084_084_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:X_084_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:016_084_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:020_084_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:057_084_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_084_087_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_084_087_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_084_087_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_084_088_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:016_084_088_049 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:016_084_088_061 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:020_084_088_061 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_084_088_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:049_084_088_061 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:048_086_086_048 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:048_086_086_056 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:048_086_087_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:048_086_088_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:048_086_088_061 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:056_086_088_X 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_087_087_020 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_087_087_057 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:X_087_087_087 0.0 2.17 0.0 0.0 - dihedral_coeff @dihedral:049_087_087_049 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:004_089_090_013 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:004_089_090_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:004_089_090_048 0.0 6.089 0.0 0.0 - dihedral_coeff @dihedral:004_089_090_091 0.0 20.0 0.0 0.0 - dihedral_coeff @dihedral:091_089_090_013 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:091_089_090_045 0.0 4.9 0.0 0.0 - dihedral_coeff @dihedral:091_089_090_048 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:091_089_090_091 2.3 6.089 0.0 0.0 - dihedral_coeff @dihedral:X_089_091_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_089_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:004_089_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:090_089_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:090_089_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_090_091_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_090_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_090_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_091_091_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_091_091_024 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_091_091_013 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_091_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_091_091_046 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:046_091_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:091_091_091_091 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:X_109_109_X 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_109_109_013 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_109_109_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_109_109_048 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_109_109_050 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:013_109_109_109 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_109_109_046 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_109_109_048 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_109_109_050 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:046_109_109_109 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:048_109_109_048 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:048_109_109_050 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:048_109_109_109 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:050_109_109_050 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:050_109_109_109 0.0 14.0 0.0 0.0 - dihedral_coeff @dihedral:109_109_109_109 1.423 4.055 0.858 0.0 - dihedral_coeff @dihedral:024_003_013_053 1.816 1.222 1.581 0.0 - dihedral_coeff @dihedral:052_003_013_024 0.0 0.82 0.0 0.0 - dihedral_coeff @dihedral:003_013_013_053 1.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:003_013_013_083 -1.697 -0.456 0.585 0.0 - dihedral_coeff @dihedral:003_013_013_084 -1.697 -0.456 0.585 0.0 - dihedral_coeff @dihedral:003_013_013_085 -1.697 -0.456 0.585 0.0 - dihedral_coeff @dihedral:005_013_013_053 6.28 -1.467 2.03 0.0 - dihedral_coeff @dihedral:015_013_013_053 1.428 0.086 0.029 0.0 - dihedral_coeff @dihedral:016_013_013_053 1.428 0.086 0.029 0.0 - dihedral_coeff @dihedral:013_013_013_055 2.732 -0.229 0.485 0.0 - dihedral_coeff @dihedral:024_013_013_083 0.845 -0.962 0.713 0.0 - dihedral_coeff @dihedral:053_013_013_083 1.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_013_013_084 0.845 -0.962 0.713 0.0 - dihedral_coeff @dihedral:053_013_013_084 1.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:024_013_013_085 0.845 -0.962 0.713 0.0 - dihedral_coeff @dihedral:046_013_013_085 0.0 0.0 0.462 0.0 - dihedral_coeff @dihedral:053_013_013_085 1.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:003_013_053_013 1.438 -0.124 0.264 0.0 - dihedral_coeff @dihedral:003_013_053_054 0.0 0.0 0.347 0.0 - dihedral_coeff @dihedral:013_013_053_054 0.0 0.0 0.347 0.0 - dihedral_coeff @dihedral:046_013_055_054 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_085_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:013_013_085_057 1.7 -0.6 0.0 0.0 - dihedral_coeff @dihedral:046_013_085_X 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:055_048_055_054 0.0 3.9 0.0 0.0 - dihedral_coeff @dihedral:X_048_081_X 0.0 7.25 0.0 0.0 - dihedral_coeff @dihedral:X_057_085_X 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:X_085_085_X 0.0 10.75 0.0 0.0 - dihedral_coeff @dihedral:013_013_013_020 1.3 -0.05 0.2 0.0 - dihedral_coeff @dihedral:013_013_013_047 1.3 -0.05 0.2 0.0 - } #(end of dihedral_coeffs) - - # Rules for creating dihedral interactions according to atom type: - # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - - write_once("Data Dihedrals By Type") { - @dihedral:X_002_002_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* - @dihedral:X_002_002_006 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* - @dihedral:001_002_002_002 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* - @dihedral:001_002_002_006 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* - @dihedral:002_002_002_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* - @dihedral:002_002_002_006 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* - @dihedral:002_002_002_010 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* - @dihedral:002_002_002_013 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i* - @dihedral:002_002_002_065 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i* - @dihedral:006_002_002_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* - @dihedral:006_002_002_065 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i* - @dihedral:010_002_002_010 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* - @dihedral:002_002_005_007 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:006_002_005_007 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:010_002_005_007 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:X_002_010_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* - @dihedral:002_002_010_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* - @dihedral:002_002_013_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i* - @dihedral:006_002_020_002 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d002*_i* - @dihedral:006_002_020_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d006*_i* - @dihedral:004_003_003_004 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d004*_i* - @dihedral:004_003_003_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_003_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* - @dihedral:004_003_003_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_003_003_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_003_003_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* - @dihedral:013_003_003_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* - @dihedral:024_003_003_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_003_003_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* - @dihedral:003_003_005_007 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:004_003_005_007 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:013_003_005_007 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:024_003_005_007 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:046_003_005_007 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:048_003_005_007 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* - @dihedral:001_003_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:001_003_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:003_003_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:004_003_013_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:* - @dihedral:004_003_013_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_013_021 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* - @dihedral:004_003_013_044 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:004_003_013_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:004_003_013_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:004_003_013_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:005_003_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:005_003_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:005_003_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_003_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_003_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:020_003_013_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:020_003_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:021_003_013_013 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:021_003_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:024_003_013_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:024_003_013_021 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* - @dihedral:024_003_013_024 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:024_003_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_003_013_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_003_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:048_003_013_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:052_003_013_013 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:052_003_013_044 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:052_003_013_046 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:065_003_013_013 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:065_003_013_046 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:107_003_013_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:004_003_020_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_020_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_003_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_003_020_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* - @dihedral:024_003_020_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_003_020_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:048_003_020_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:003_003_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:003_003_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:004_003_024_005 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i* - @dihedral:004_003_024_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_024_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:004_003_024_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i* - @dihedral:004_003_024_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:004_003_024_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* - @dihedral:005_003_024_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:005_003_024_045 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_003_024_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i* - @dihedral:013_003_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_003_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_003_024_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:020_003_024_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:020_003_024_045 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:024_003_024_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* - @dihedral:024_003_024_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:024_003_024_045 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_003_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_003_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:047_003_024_045 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:048_003_024_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:048_003_024_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_003_024_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* - @dihedral:048_003_024_087 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* - @dihedral:084_003_024_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:084_003_024_084 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* - @dihedral:084_003_024_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* - @dihedral:087_003_024_045 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:087_003_024_048 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:087_003_024_084 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* - @dihedral:087_003_024_087 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* - @dihedral:X_003_047_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_047_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:004_003_047_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:005_003_047_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:024_003_047_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:024_003_047_047 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:107_003_047_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:107_003_047_047 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:004_003_048_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:005_003_048_048 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_003_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:020_003_048_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:024_003_048_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_003_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_003_050_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_050_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:005_003_050_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_003_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_003_056_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:* - @dihedral:013_003_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_003_056_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:* - @dihedral:046_003_056_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d045*_i* - @dihedral:X_003_060_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:004_003_060_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:004_003_082_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:004_003_082_057 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i* - @dihedral:004_003_082_061 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:082_003_082_057 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i* - @dihedral:082_003_082_061 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:004_003_084_020 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* - @dihedral:004_003_084_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* - @dihedral:084_003_084_020 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* - @dihedral:084_003_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* - @dihedral:048_003_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_003_087_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:004_003_087_084 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* - @dihedral:004_003_087_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* - @dihedral:024_003_087_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* - @dihedral:024_003_087_087 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* - @dihedral:004_003_107_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_003_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_003_109_109 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:005_003_109_109 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:X_004_106_X @atom:* @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d106*_i* @atom:* - @dihedral:007_005_010_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* - @dihedral:007_005_010_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d006*_i* - @dihedral:007_005_013_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i* - @dihedral:007_005_013_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d006*_i* - @dihedral:007_005_013_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:007_005_013_046 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:007_005_013_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* - @dihedral:007_005_013_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:007_005_013_050 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* - @dihedral:007_005_044_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* - @dihedral:007_005_044_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:007_005_024_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* - @dihedral:007_005_024_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:007_005_047_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:007_005_048_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:007_005_051_020 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* - @dihedral:007_005_056_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i* - @dihedral:007_005_064_004 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i* - @dihedral:007_005_064_005 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d005*_i* - @dihedral:007_005_079_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* - @dihedral:007_005_079_023 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:007_005_079_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_013_013_003 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* - @dihedral:X_013_013_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:X_013_013_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:001_013_013_001 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d001*_i* - @dihedral:001_013_013_005 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* - @dihedral:001_013_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:001_013_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:003_013_013_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* - @dihedral:003_013_013_005 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* - @dihedral:003_013_013_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:003_013_013_015 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* - @dihedral:003_013_013_016 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* - @dihedral:003_013_013_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:003_013_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:003_013_013_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:003_013_013_080 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* - @dihedral:005_013_013_005 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* - @dihedral:005_013_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:005_013_013_020 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* - @dihedral:005_013_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:005_013_013_024 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:005_013_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_013_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_013_015 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* - @dihedral:013_013_013_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* - @dihedral:013_013_013_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* - @dihedral:013_013_013_021 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* - @dihedral:013_013_013_044 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:013_013_013_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:013_013_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_013_013_051 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* - @dihedral:013_013_013_053 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:013_013_013_065 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i* - @dihedral:013_013_013_066 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i* - @dihedral:013_013_013_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* - @dihedral:013_013_013_107 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* - @dihedral:013_013_013_108 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* - @dihedral:015_013_013_046 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:016_013_013_046 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:019_013_013_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:020_013_013_020 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* - @dihedral:020_013_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:021_013_013_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* - @dihedral:021_013_013_044 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:021_013_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:044_013_013_044 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* - @dihedral:044_013_013_046 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:044_013_013_048 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:024_013_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:024_013_013_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:024_013_013_080 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* - @dihedral:046_013_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_013_013_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_013_013_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_013_013_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* - @dihedral:046_013_013_053 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:046_013_013_055 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* - @dihedral:046_013_013_059 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* - @dihedral:046_013_013_062 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* - @dihedral:046_013_013_065 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i* - @dihedral:046_013_013_066 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i* - @dihedral:046_013_013_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* - @dihedral:046_013_013_080 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* - @dihedral:046_013_013_082 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* - @dihedral:046_013_013_083 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* - @dihedral:046_013_013_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* - @dihedral:046_013_013_087 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* - @dihedral:046_013_013_088 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* - @dihedral:046_013_013_102 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* - @dihedral:046_013_013_104 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* - @dihedral:046_013_013_107 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* - @dihedral:046_013_013_108 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* - @dihedral:046_013_013_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* - @dihedral:048_013_013_053 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:108_013_013_108 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* - @dihedral:013_013_015_017 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i* - @dihedral:046_013_015_017 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i* - @dihedral:013_013_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_016_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* - @dihedral:046_013_016_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_016_016 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* - @dihedral:046_013_016_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_013_018_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i* - @dihedral:046_013_018_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i* - @dihedral:X_013_019_018 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* - @dihedral:X_013_019_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* - @dihedral:013_013_019_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* - @dihedral:046_013_019_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* - @dihedral:X_013_020_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:056_013_020_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:057_013_020_013 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_020_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* - @dihedral:013_013_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_020_064 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* - @dihedral:046_013_020_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:* - @dihedral:046_013_020_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* - @dihedral:046_013_020_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_013_020_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_013_020_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* - @dihedral:046_013_020_064 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* - @dihedral:X_013_024_045 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:003_013_024_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* - @dihedral:003_013_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:003_013_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_013_024_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* - @dihedral:013_013_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_013_024_059 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* - @dihedral:013_013_024_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* - @dihedral:013_013_024_091 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* - @dihedral:046_013_024_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* - @dihedral:046_013_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_024_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_013_024_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* - @dihedral:048_013_024_059 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* - @dihedral:013_013_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_044_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_044_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_044_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_013_047_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:X_013_047_046 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:X_013_047_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:X_013_047_050 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* - @dihedral:001_013_047_047 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_013_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_013_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_013_047_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_013_047_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_013_047_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_013_047_110 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* - @dihedral:047_013_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:047_013_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:X_013_048_048 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:001_013_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* - @dihedral:021_013_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_013_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:064_013_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:065_013_048_048 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_013_050_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_013_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_013_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_013_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_013_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* - @dihedral:013_013_051_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:* - @dihedral:013_013_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_013_051_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* - @dihedral:013_013_053_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_053_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_053_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_053_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_053_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_013_053_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* - @dihedral:013_013_055_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_013_055_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_055_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* - @dihedral:046_013_055_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_055_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_055_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_056_018 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d018*_i* - @dihedral:X_013_057_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* - @dihedral:013_013_057_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* - @dihedral:013_013_057_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* - @dihedral:013_013_057_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* - @dihedral:020_013_057_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* - @dihedral:020_013_057_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* - @dihedral:020_013_057_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* - @dihedral:013_013_059_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:013_013_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* - @dihedral:046_013_059_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:013_013_062_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:* - @dihedral:046_013_062_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:* - @dihedral:046_013_064_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* - @dihedral:046_013_064_052 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* - @dihedral:048_013_064_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* - @dihedral:048_013_064_052 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* - @dihedral:X_013_079_023 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:X_013_079_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i* - @dihedral:013_013_079_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_079_023 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:046_013_079_005 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d005*_i* - @dihedral:046_013_079_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_079_023 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:046_013_079_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_080_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:* - @dihedral:013_013_080_060 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i* - @dihedral:013_013_080_084 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* - @dihedral:046_013_080_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:* - @dihedral:046_013_080_060 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i* - @dihedral:046_013_080_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* - @dihedral:013_013_082_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:046_013_082_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:013_013_083_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:* - @dihedral:046_013_083_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:* - @dihedral:001_013_084_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:013_013_084_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:013_013_084_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i* - @dihedral:021_013_084_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:046_013_084_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:001_013_087_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:013_013_087_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:021_013_087_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:046_013_087_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:013_013_088_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:046_013_088_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:X_013_090_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:* - @dihedral:046_013_090_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:* - @dihedral:046_013_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:013_013_095_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_095_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_013_102_103 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* - @dihedral:046_013_102_103 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* - @dihedral:013_013_104_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_104_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i* - @dihedral:X_013_105_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* - @dihedral:013_013_105_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* - @dihedral:013_013_105_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i* - @dihedral:013_013_105_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i* - @dihedral:020_013_105_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* - @dihedral:020_013_105_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i* - @dihedral:020_013_105_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i* - @dihedral:003_013_107_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_107_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* - @dihedral:013_013_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_107_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* - @dihedral:046_013_107_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_107_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_013_108_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_013_108_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i* - @dihedral:046_013_108_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_108_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* - @dihedral:046_013_108_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_013_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:046_013_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_013_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_013_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:017_015_048_X @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:* - @dihedral:017_015_048_048 @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_016_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_016_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_016_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* - @dihedral:013_016_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* - @dihedral:084_016_082_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:084_016_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:082_016_084_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:082_016_084_083 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i* - @dihedral:082_016_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* - @dihedral:X_016_091_X @atom:* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d091*_i* @atom:* - @dihedral:019_018_048_X @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:* - @dihedral:019_018_048_048 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:018_018_056_013 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* - @dihedral:018_018_056_046 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d046*_i* - @dihedral:X_019_019_X @atom:* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:* - @dihedral:013_019_019_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_019_019_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_019_019_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_019_019_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i* - @dihedral:046_019_019_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_019_019_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i* - @dihedral:019_019_047_013 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:019_019_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:019_019_047_047 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_020_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_020_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_020_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_020_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_020_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_020_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* - @dihedral:003_020_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_020_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_020_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* - @dihedral:064_020_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_020_051_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d005*_i* - @dihedral:013_020_051_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_020_051_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* - @dihedral:013_020_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_020_056_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i* - @dihedral:013_020_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* - @dihedral:X_020_064_052 @atom:* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* - @dihedral:013_020_064_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_020_064_052 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* - @dihedral:048_020_064_004 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i* - @dihedral:084_020_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:082_020_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* - @dihedral:084_020_084_049 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:084_020_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* - @dihedral:108_020_108_013 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* - @dihedral:108_020_108_020 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* - @dihedral:X_024_048_048 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:003_024_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_024_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:045_024_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:059_024_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:082_024_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:084_024_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_024_059_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:X_024_059_049 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i* - @dihedral:045_024_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:X_024_060_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:X_024_079_023 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:013_024_079_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* - @dihedral:045_024_079_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_024_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:045_024_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:045_024_082_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* - @dihedral:045_024_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:048_024_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:048_024_082_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* - @dihedral:048_024_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:X_024_084_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:003_024_084_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* - @dihedral:045_024_084_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* - @dihedral:045_024_084_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* - @dihedral:048_024_084_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* - @dihedral:048_024_084_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* - @dihedral:003_024_086_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:003_024_086_056 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* - @dihedral:003_024_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:047_024_086_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:047_024_086_056 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* - @dihedral:X_024_087_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:X_024_088_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:003_024_091_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:003_024_091_089 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* - @dihedral:003_024_091_091 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:045_024_091_046 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:045_024_091_089 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* - @dihedral:045_024_091_091 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:X_024_106_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d106*_i* @atom:* - @dihedral:013_044_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_044_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:045_044_044_045 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* - @dihedral:013_044_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:045_044_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:059_044_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:082_044_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:084_044_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:045_044_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:045_044_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:048_044_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:048_044_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:047_046_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:047_046_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:X_047_047_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:* - @dihedral:X_047_047_019 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i* - @dihedral:003_047_047_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* - @dihedral:003_047_047_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:005_047_047_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:005_047_047_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_047_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_047_047_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i* - @dihedral:013_047_047_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d020*_i* - @dihedral:013_047_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:019_047_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:020_047_047_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:021_047_047_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d021*_i* - @dihedral:021_047_047_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_047_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_047_047_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_047_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_047_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_047_048_056 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* - @dihedral:047_047_048_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_047_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_047_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_047_050_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_047_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* - @dihedral:013_047_050_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* - @dihedral:024_047_050_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i* - @dihedral:046_047_050_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_047_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_047_050_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_047_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_047_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* - @dihedral:X_047_084_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:X_047_086_048 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:003_047_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:049_047_086_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:* - @dihedral:049_047_086_024 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d024*_i* - @dihedral:X_047_087_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:X_047_088_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:013_047_110_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_047_110_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i* - @dihedral:X_048_048_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:* - @dihedral:X_048_048_013 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* - @dihedral:X_048_048_048 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_048_048_049 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:001_048_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:001_048_048_049 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:013_048_048_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_048_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_048_048_049 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:013_048_048_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* - @dihedral:021_048_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:021_048_048_049 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:044_048_048_049 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:047_048_048_049 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:048_048_048_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_048_048_049 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:048_048_048_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* - @dihedral:048_048_048_055 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* - @dihedral:048_048_048_060 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* - @dihedral:048_048_048_065 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i* - @dihedral:048_048_048_066 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i* - @dihedral:048_048_048_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* - @dihedral:048_048_048_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* - @dihedral:049_048_048_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* - @dihedral:049_048_048_050 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* - @dihedral:049_048_048_060 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* - @dihedral:049_048_048_065 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i* - @dihedral:049_048_048_066 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i* - @dihedral:049_048_048_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* - @dihedral:049_048_048_109 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* - @dihedral:056_048_048_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* - @dihedral:048_048_050_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:048_048_050_047 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:056_048_050_046 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:056_048_050_047 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:048_048_053_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* - @dihedral:048_048_053_054 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* - @dihedral:X_048_055_045 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:048_048_055_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:055_048_055_013 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i* - @dihedral:055_048_055_045 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:060_048_055_045 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* - @dihedral:X_048_056_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:* - @dihedral:048_048_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* - @dihedral:049_048_056_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_048_060_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:X_048_079_023 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* - @dihedral:048_048_079_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* - @dihedral:048_048_079_024 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i* - @dihedral:048_048_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_048_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* - @dihedral:048_048_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:049_048_086_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:049_048_086_056 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* - @dihedral:049_048_086_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:056_048_086_048 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:056_048_086_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:049_048_088_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* - @dihedral:056_048_101_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d101*_i* @atom:*_b*_a*_d013*_i* - @dihedral:048_048_102_103 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* - @dihedral:048_048_109_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:048_048_109_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:048_048_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:X_050_050_049 @atom:* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d049*_i* - @dihedral:003_050_050_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i* - @dihedral:013_050_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_050_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_050_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:046_050_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_050_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:047_050_050_047 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* - @dihedral:013_050_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_050_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:046_050_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:046_050_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_050_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:047_050_109_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:047_050_109_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:047_050_109_109 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:013_053_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:048_053_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* - @dihedral:045_055_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:013_056_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_056_056_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_056_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_056_059_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:* - @dihedral:X_056_059_049 @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i* - @dihedral:X_056_060_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:X_056_062_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d062*_i* @atom:* - @dihedral:X_056_082_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:048_056_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_056_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* - @dihedral:X_057_060_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:045_057_060_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:X_057_061_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d061*_i* @atom:* - @dihedral:X_057_062_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* @atom:* - @dihedral:X_057_081_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d081*_i* @atom:* - @dihedral:X_057_082_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:X_057_082_049 @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i* - @dihedral:045_057_082_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:X_057_084_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:045_057_084_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:061_057_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:084_057_086_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_060_060_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:* - @dihedral:X_060_061_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d061*_i* @atom:* - @dihedral:X_060_080_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d080*_i* @atom:* - @dihedral:X_060_081_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d081*_i* @atom:* - @dihedral:X_060_087_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:048_060_087_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* - @dihedral:060_060_087_084 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* - @dihedral:X_061_061_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d061*_i* @atom:* - @dihedral:X_061_062_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d062*_i* @atom:* - @dihedral:X_061_082_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:* - @dihedral:X_061_082_049 @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i* - @dihedral:083_061_082_016 @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:088_061_082_016 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* - @dihedral:088_061_082_020 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* - @dihedral:X_061_083_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:* - @dihedral:082_061_083_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d049*_i* - @dihedral:082_061_083_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* - @dihedral:X_061_084_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:X_061_088_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:082_061_088_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d084*_i* - @dihedral:X_080_084_X @atom:* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:X_082_084_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:016_082_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:020_082_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:057_082_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:061_082_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_082_087_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:X_083_084_X @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:X_083_084_049 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:049_083_084_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:049_083_084_016 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* - @dihedral:049_083_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:061_083_084_016 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* - @dihedral:061_083_084_020 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* - @dihedral:061_083_084_049 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:X_083_086_048 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:061_083_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:061_083_087_X @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:084_083_087_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:X_084_084_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:* - @dihedral:X_084_084_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:016_084_084_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:049_084_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* - @dihedral:X_084_086_048 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:016_084_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:020_084_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:057_084_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:X_084_087_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:X_084_087_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* - @dihedral:049_084_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* - @dihedral:X_084_088_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* - @dihedral:016_084_088_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* - @dihedral:016_084_088_061 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* - @dihedral:020_084_088_061 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* - @dihedral:049_084_088_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:049_084_088_061 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* - @dihedral:048_086_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_086_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* - @dihedral:048_086_087_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d087*_i* @atom:* - @dihedral:048_086_088_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:048_086_088_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* - @dihedral:056_086_088_X @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:* - @dihedral:X_087_087_020 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d020*_i* - @dihedral:X_087_087_057 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d057*_i* - @dihedral:X_087_087_087 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* - @dihedral:049_087_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* - @dihedral:004_089_090_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i* - @dihedral:004_089_090_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i* - @dihedral:004_089_090_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i* - @dihedral:004_089_090_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* - @dihedral:091_089_090_013 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i* - @dihedral:091_089_090_045 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i* - @dihedral:091_089_090_048 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i* - @dihedral:091_089_090_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* - @dihedral:X_089_091_X @atom:* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:* - @dihedral:004_089_091_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:004_089_091_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:090_089_091_046 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:090_089_091_091 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:X_090_091_X @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:* - @dihedral:X_090_091_046 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:X_090_091_091 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:X_091_091_X @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:* - @dihedral:X_091_091_024 @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d024*_i* - @dihedral:013_091_091_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_091_091_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_091_091_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_091_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:091_091_091_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* - @dihedral:X_109_109_X @atom:* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:* - @dihedral:013_109_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* - @dihedral:013_109_109_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:013_109_109_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* - @dihedral:013_109_109_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* - @dihedral:013_109_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:046_109_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* - @dihedral:046_109_109_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* - @dihedral:046_109_109_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* - @dihedral:046_109_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:048_109_109_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* - @dihedral:048_109_109_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* - @dihedral:048_109_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:050_109_109_050 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* - @dihedral:050_109_109_109 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:109_109_109_109 @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* - @dihedral:024_003_013_053 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:052_003_013_024 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* - @dihedral:003_013_013_053 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:003_013_013_083 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* - @dihedral:003_013_013_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* - @dihedral:003_013_013_085 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* - @dihedral:005_013_013_053 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:015_013_013_053 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:016_013_013_053 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* - @dihedral:013_013_013_055 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* - @dihedral:024_013_013_083 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* - @dihedral:053_013_013_083 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* - @dihedral:024_013_013_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* - @dihedral:053_013_013_084 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* - @dihedral:024_013_013_085 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* - @dihedral:046_013_013_085 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* - @dihedral:053_013_013_085 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* - @dihedral:003_013_053_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* - @dihedral:003_013_053_054 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* - @dihedral:013_013_053_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* - @dihedral:046_013_055_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* - @dihedral:013_013_085_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:* - @dihedral:013_013_085_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d057*_i* - @dihedral:046_013_085_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:* - @dihedral:055_048_055_054 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* - @dihedral:X_048_081_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d081*_i* @atom:* - @dihedral:X_057_085_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d085*_i* @atom:* - @dihedral:X_085_085_X @atom:* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d085*_i* @atom:* - @dihedral:013_013_013_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* - @dihedral:013_013_013_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* - } #(end of dihedrals by type) - - - - - # ---------- Improper Interactions: ---------- - # http://lammps.sandia.gov/doc/improper_harmonic.html - # Syntax: - # improper_coeff ImproperTypeName parameters - - write_once("In Settings") { - # The following force field parameters were converted from - # the tinker parameter file (oplsaa.prm) and then edited by hand: - # Thanks to David Huang (adelaide.edu.au) for the corrections: - - improper_coeff @improper:X_X_003_004 10.5 180.0 # (moltemplate) - # <==> "imptors 0 0 3 4 21.000 180.0 2" in oplsaa.prm (tinker) - # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs) - - improper_coeff @improper:X_X_003_052 10.5 180.0 # (moltemplate) - # <==> "imptors 0 0 3 52 21.000 180.0 2" in oplsaa.prm (tinker) - # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs) - - improper_coeff @improper:X_X_024_X 1.0 180.0 # (moltemplate) - # <==> "imptors 0 0 24 0 5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT? - # <==> "define improper_Z_N_X_Y 180.0 4.18400 2" in oplsaa.ff (gromacs) - - improper_coeff @improper:X_X_047_X 15.0 180.0 # (moltemplate) - # <==> "imptors 0 0 47 0 30.000 180.0 2" in oplsaa.prm (tinker) - # <==> "define improper_Z_CM_X_Y 180.0 62.76000 2" in oplsaa.ff (gromacs) - - improper_coeff @improper:X_X_048_X 1.1 180.0 # (moltemplate) - # <==> "imptors 0 0 48 0 5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT? - # <==> "define improper_Z_CA_X_Y 180.0 4.60240 2" in oplsaa.ff (gromacs) - - improper_coeff @improper:055_055_X_055 10.5 180.0 - # <==> "define improper_N2_X_N2_N2 180.0 43.93200" in oplsaa.ff (gromacs) - # <==> no corresponding line found in oplsaa.prm (tinker) - - # --- As of 2017-9-13, I am unsure if I should add this rule: ---- - # The gromacs file for oplsaa include the following line: - # "define improper_X_NO_ON_NO 180.0 43.93200" in oplsaa.ff (gromacs) - # but there is no corresponding line found in oplsaa.prm (tinker) - # and there is no corresponding line from opls-a.prm (emc (BASF)) - # I'm not sure what the "NO" and "ON" correspond to. If I had to guess, - # the corresponding moltemplate line might be one of these two choices: - # improper_coeff @improper:X_103_102_102 10.5 180.0 ? - # improper_coeff @improper:X_102_103_103 10.5 180.0 ? - # but I'd prefer to leave this out. - - } #(end of improper_coeffs) - - - # Rules for creating improper interactions according to atom type: - # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4 - # (* = wildcard) - write_once("Data Impropers By Type (opls_imp.py)") { - @improper:X_X_003_004 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i004* - @improper:X_X_003_052 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i052* - @improper:X_X_024_X @atom:* @atom:* @atom:*_b*_a*_d*_i024* @atom:* - @improper:X_X_047_X @atom:* @atom:* @atom:*_b*_a*_d*_i047* @atom:* - @improper:X_X_048_X @atom:* @atom:* @atom:*_b*_a*_d*_i048* @atom:* - @improper:055_055_X_055 @atom:*_b*_a*_d*_i55 @atom:*_b*_a*_d*_i55 @atom:* @atom:*_b*_a*_d*_i55 - } #(end of impropers by type) - - - - - # -------- (descriptive comment) -------- - # ---- biologically relevant atom types: ---- - # biotype 1 N "Glycine" 180 - # biotype 2 CA "Glycine" 165 - # biotype 3 C "Glycine" 177 - # biotype 4 HN "Glycine" 183 - # biotype 5 O "Glycine" 178 - # biotype 6 HA "Glycine" 85 - # biotype 7 N "Alanine" 180 - # biotype 8 CA "Alanine" 166 - # biotype 9 C "Alanine" 177 - # biotype 10 HN "Alanine" 183 - # biotype 11 O "Alanine" 178 - # biotype 12 HA "Alanine" 85 - # biotype 13 CB "Alanine" 80 - # biotype 14 HB "Alanine" 85 - # biotype 15 N "Valine" 180 - # biotype 16 CA "Valine" 166 - # biotype 17 C "Valine" 177 - # biotype 18 HN "Valine" 183 - # biotype 19 O "Valine" 178 - # biotype 20 HA "Valine" 85 - # biotype 21 CB "Valine" 82 - # biotype 22 HB "Valine" 85 - # biotype 23 CG1 "Valine" 80 - # biotype 24 HG1 "Valine" 85 - # biotype 25 CG2 "Valine" 80 - # biotype 26 HG2 "Valine" 85 - # biotype 27 N "Leucine" 180 - # biotype 28 CA "Leucine" 166 - # biotype 29 C "Leucine" 177 - # biotype 30 HN "Leucine" 183 - # biotype 31 O "Leucine" 178 - # biotype 32 HA "Leucine" 85 - # biotype 33 CB "Leucine" 81 - # biotype 34 HB "Leucine" 85 - # biotype 35 CG "Leucine" 82 - # biotype 36 HG "Leucine" 85 - # biotype 37 CD1 "Leucine" 80 - # biotype 38 HD1 "Leucine" 85 - # biotype 39 CD2 "Leucine" 80 - # biotype 40 HD2 "Leucine" 85 - # biotype 41 N "Isoleucine" 180 - # biotype 42 CA "Isoleucine" 166 - # biotype 43 C "Isoleucine" 177 - # biotype 44 HN "Isoleucine" 183 - # biotype 45 O "Isoleucine" 178 - # biotype 46 HA "Isoleucine" 85 - # biotype 47 CB "Isoleucine" 82 - # biotype 48 HB "Isoleucine" 85 - # biotype 49 CG1 "Isoleucine" 80 - # biotype 50 HG1 "Isoleucine" 85 - # biotype 51 CG2 "Isoleucine" 81 - # biotype 52 HG2 "Isoleucine" 85 - # biotype 53 CD "Isoleucine" 80 - # biotype 54 HD "Isoleucine" 85 - # biotype 55 N "Serine" 180 - # biotype 56 CA "Serine" 166 - # biotype 57 C "Serine" 177 - # biotype 58 HN "Serine" 183 - # biotype 59 O "Serine" 178 - # biotype 60 HA "Serine" 85 - # biotype 61 CB "Serine" 99 - # biotype 62 HB "Serine" 85 - # biotype 63 OG "Serine" 96 - # biotype 64 HG "Serine" 97 - # biotype 65 N "Threonine" 180 - # biotype 66 CA "Threonine" 166 - # biotype 67 C "Threonine" 177 - # biotype 68 HN "Threonine" 183 - # biotype 69 O "Threonine" 178 - # biotype 70 HA "Threonine" 85 - # biotype 71 CB "Threonine" 100 - # biotype 72 HB "Threonine" 85 - # biotype 73 OG1 "Threonine" 96 - # biotype 74 HG1 "Threonine" 97 - # biotype 75 CG2 "Threonine" 80 - # biotype 76 HG2 "Threonine" 85 - # biotype 77 N "Cysteine (SH)" 180 - # biotype 78 CA "Cysteine (SH)" 166 - # biotype 79 C "Cysteine (SH)" 177 - # biotype 80 HN "Cysteine (SH)" 183 - # biotype 81 O "Cysteine (SH)" 178 - # biotype 82 HA "Cysteine (SH)" 85 - # biotype 83 CB "Cysteine (SH)" 148 - # biotype 84 HB "Cysteine (SH)" 85 - # biotype 85 SG "Cysteine (SH)" 142 - # biotype 86 HG "Cysteine (SH)" 146 - # biotype 87 N "Cystine (SS)" 180 - # biotype 88 CA "Cystine (SS)" 166 - # biotype 89 C "Cystine (SS)" 177 - # biotype 90 HN "Cystine (SS)" 183 - # biotype 91 O "Cystine (SS)" 178 - # biotype 92 HA "Cystine (SS)" 85 - # biotype 93 CB "Cystine (SS)" 156 - # biotype 94 HB "Cystine (SS)" 85 - # biotype 95 SG "Cystine (SS)" 145 - # biotype 96 N "Cysteine (S-)" -1 - # biotype 97 CA "Cysteine (S-)" -1 - # biotype 98 C "Cysteine (S-)" -1 - # biotype 99 HN "Cysteine (S-)" -1 - # biotype 100 O "Cysteine (S-)" -1 - # biotype 101 HA "Cysteine (S-)" -1 - # biotype 102 CB "Cysteine (S-)" -1 - # biotype 103 HB "Cysteine (S-)" -1 - # biotype 104 SG "Cysteine (S-)" -1 - # biotype 105 N "Proline" 181 - # biotype 106 CA "Proline" 188 - # biotype 107 C "Proline" 177 - # biotype 108 O "Proline" 178 - # biotype 109 HA "Proline" 85 - # biotype 110 CB "Proline" 81 - # biotype 111 HB "Proline" 85 - # biotype 112 CG "Proline" 81 - # biotype 113 HG "Proline" 85 - # biotype 114 CD "Proline" 187 - # biotype 115 HD "Proline" 85 - # biotype 116 N "Phenylalanine" 180 - # biotype 117 CA "Phenylalanine" 166 - # biotype 118 C "Phenylalanine" 177 - # biotype 119 HN "Phenylalanine" 183 - # biotype 120 O "Phenylalanine" 178 - # biotype 121 HA "Phenylalanine" 85 - # biotype 122 CB "Phenylalanine" 94 - # biotype 123 HB "Phenylalanine" 85 - # biotype 124 CG "Phenylalanine" 90 - # biotype 125 CD "Phenylalanine" 90 - # biotype 126 HD "Phenylalanine" 91 - # biotype 127 CE "Phenylalanine" 90 - # biotype 128 HE "Phenylalanine" 91 - # biotype 129 CZ "Phenylalanine" 90 - # biotype 130 HZ "Phenylalanine" 91 - # biotype 131 N "Tyrosine" 180 - # biotype 132 CA "Tyrosine" 166 - # biotype 133 C "Tyrosine" 177 - # biotype 134 HN "Tyrosine" 183 - # biotype 135 O "Tyrosine" 178 - # biotype 136 HA "Tyrosine" 85 - # biotype 137 CB "Tyrosine" 94 - # biotype 138 HB "Tyrosine" 85 - # biotype 139 CG "Tyrosine" 90 - # biotype 140 CD "Tyrosine" 90 - # biotype 141 HD "Tyrosine" 91 - # biotype 142 CE "Tyrosine" 90 - # biotype 143 HE "Tyrosine" 91 - # biotype 144 CZ "Tyrosine" 108 - # biotype 145 OH "Tyrosine" 109 - # biotype 146 HH "Tyrosine" 110 - # biotype 147 N "Tyrosine (O-)" -1 - # biotype 148 CA "Tyrosine (O-)" -1 - # biotype 149 C "Tyrosine (O-)" -1 - # biotype 150 HN "Tyrosine (O-)" -1 - # biotype 151 O "Tyrosine (O-)" -1 - # biotype 152 HA "Tyrosine (O-)" -1 - # biotype 153 CB "Tyrosine (O-)" -1 - # biotype 154 HB "Tyrosine (O-)" -1 - # biotype 155 CG "Tyrosine (O-)" -1 - # biotype 156 CD "Tyrosine (O-)" -1 - # biotype 157 HD "Tyrosine (O-)" -1 - # biotype 158 CE "Tyrosine (O-)" -1 - # biotype 159 HE "Tyrosine (O-)" -1 - # biotype 160 CZ "Tyrosine (O-)" -1 - # biotype 161 OH "Tyrosine (O-)" -1 - # biotype 162 N "Tryptophan" 180 - # biotype 163 CA "Tryptophan" 166 - # biotype 164 C "Tryptophan" 177 - # biotype 165 HN "Tryptophan" 183 - # biotype 166 O "Tryptophan" 178 - # biotype 167 HA "Tryptophan" 85 - # biotype 168 CB "Tryptophan" 81 - # biotype 169 HB "Tryptophan" 85 - # biotype 170 CG "Tryptophan" 441 - # biotype 171 CD1 "Tryptophan" 455 - # biotype 172 HD1 "Tryptophan" 91 - # biotype 173 CD2 "Tryptophan" 442 - # biotype 174 NE1 "Tryptophan" 444 - # biotype 175 HE1 "Tryptophan" 445 - # biotype 176 CE2 "Tryptophan" 443 - # biotype 177 CE3 "Tryptophan" 90 - # biotype 178 HE3 "Tryptophan" 91 - # biotype 179 CZ2 "Tryptophan" 90 - # biotype 180 HZ2 "Tryptophan" 91 - # biotype 181 CZ3 "Tryptophan" 90 - # biotype 182 HZ3 "Tryptophan" 91 - # biotype 183 CH2 "Tryptophan" 90 - # biotype 184 HH2 "Tryptophan" 91 - # biotype 185 N "Histidine (+)" 180 - # biotype 186 CA "Histidine (+)" 166 - # biotype 187 C "Histidine (+)" 177 - # biotype 188 HN "Histidine (+)" 183 - # biotype 189 O "Histidine (+)" 178 - # biotype 190 HA "Histidine (+)" 85 - # biotype 191 CB "Histidine (+)" 446 - # biotype 192 HB "Histidine (+)" 85 - # biotype 193 CG "Histidine (+)" 451 - # biotype 194 ND1 "Histidine (+)" 453 - # biotype 195 HD1 "Histidine (+)" 454 - # biotype 196 CD2 "Histidine (+)" 451 - # biotype 197 HD2 "Histidine (+)" 91 - # biotype 198 CE1 "Histidine (+)" 450 - # biotype 199 HE1 "Histidine (+)" 91 - # biotype 200 NE2 "Histidine (+)" 453 - # biotype 201 HE2 "Histidine (+)" 454 - # biotype 202 N "Histidine (HD)" 180 - # biotype 203 CA "Histidine (HD)" 166 - # biotype 204 C "Histidine (HD)" 177 - # biotype 205 HN "Histidine (HD)" 183 - # biotype 206 O "Histidine (HD)" 178 - # biotype 207 HA "Histidine (HD)" 85 - # biotype 208 CB "Histidine (HD)" 446 - # biotype 209 HB "Histidine (HD)" 85 - # biotype 210 CG "Histidine (HD)" 449 - # biotype 211 ND1 "Histidine (HD)" 444 - # biotype 212 HD1 "Histidine (HD)" 445 - # biotype 213 CD2 "Histidine (HD)" 448 - # biotype 214 HD2 "Histidine (HD)" 91 - # biotype 215 CE1 "Histidine (HD)" 447 - # biotype 216 HE1 "Histidine (HD)" 91 - # biotype 217 NE2 "Histidine (HD)" 452 - # biotype 218 N "Histidine (HE)" 180 - # biotype 219 CA "Histidine (HE)" 166 - # biotype 220 C "Histidine (HE)" 177 - # biotype 221 HN "Histidine (HE)" 183 - # biotype 222 O "Histidine (HE)" 178 - # biotype 223 HA "Histidine (HE)" 85 - # biotype 224 CB "Histidine (HE)" 446 - # biotype 225 HB "Histidine (HE)" 85 - # biotype 226 CG "Histidine (HE)" 448 - # biotype 227 ND1 "Histidine (HE)" 452 - # biotype 228 CD2 "Histidine (HE)" 449 - # biotype 229 HD2 "Histidine (HE)" 91 - # biotype 230 CE1 "Histidine (HE)" 447 - # biotype 231 HE1 "Histidine (HE)" 91 - # biotype 232 NE2 "Histidine (HE)" 444 - # biotype 233 HE2 "Histidine (HE)" 445 - # biotype 234 N "Aspartic Acid" 180 - # biotype 235 CA "Aspartic Acid" 166 - # biotype 236 C "Aspartic Acid" 177 - # biotype 237 HN "Aspartic Acid" 183 - # biotype 238 O "Aspartic Acid" 178 - # biotype 239 HA "Aspartic Acid" 85 - # biotype 240 CB "Aspartic Acid" 216 - # biotype 241 HB "Aspartic Acid" 85 - # biotype 242 CG "Aspartic Acid" 213 - # biotype 243 OD "Aspartic Acid" 214 - # biotype 244 N "Aspartic Acid (COOH)" -1 - # biotype 245 CA "Aspartic Acid (COOH)" -1 - # biotype 246 C "Aspartic Acid (COOH)" -1 - # biotype 247 HN "Aspartic Acid (COOH)" -1 - # biotype 248 O "Aspartic Acid (COOH)" -1 - # biotype 249 HA "Aspartic Acid (COOH)" -1 - # biotype 250 CB "Aspartic Acid (COOH)" -1 - # biotype 251 HB "Aspartic Acid (COOH)" -1 - # biotype 252 CG "Aspartic Acid (COOH)" -1 - # biotype 253 OD1 "Aspartic Acid (COOH)" -1 - # biotype 254 OD2 "Aspartic Acid (COOH)" -1 - # biotype 255 HD2 "Aspartic Acid (COOH)" -1 - # biotype 256 N "Asparagine" 180 - # biotype 257 CA "Asparagine" 166 - # biotype 258 C "Asparagine" 177 - # biotype 259 HN "Asparagine" 183 - # biotype 260 O "Asparagine" 178 - # biotype 261 HA "Asparagine" 85 - # biotype 262 CB "Asparagine" 81 - # biotype 263 HB "Asparagine" 85 - # biotype 264 CG "Asparagine" 177 - # biotype 265 OD1 "Asparagine" 178 - # biotype 266 ND2 "Asparagine" 179 - # biotype 267 HD2 "Asparagine" 182 - # biotype 268 N "Glutamic Acid" 180 - # biotype 269 CA "Glutamic Acid" 166 - # biotype 270 C "Glutamic Acid" 177 - # biotype 271 HN "Glutamic Acid" 183 - # biotype 272 O "Glutamic Acid" 178 - # biotype 273 HA "Glutamic Acid" 85 - # biotype 274 CB "Glutamic Acid" 81 - # biotype 275 HB "Glutamic Acid" 85 - # biotype 276 CG "Glutamic Acid" 216 - # biotype 277 HG "Glutamic Acid" 85 - # biotype 278 CD "Glutamic Acid" 213 - # biotype 279 OE "Glutamic Acid" 214 - # biotype 280 N "Glutamic Acid (COOH)" -1 - # biotype 281 CA "Glutamic Acid (COOH)" -1 - # biotype 282 C "Glutamic Acid (COOH)" -1 - # biotype 283 HN "Glutamic Acid (COOH)" -1 - # biotype 284 O "Glutamic Acid (COOH)" -1 - # biotype 285 HA "Glutamic Acid (COOH)" -1 - # biotype 286 CB "Glutamic Acid (COOH)" -1 - # biotype 287 HB "Glutamic Acid (COOH)" -1 - # biotype 288 CG "Glutamic Acid (COOH)" -1 - # biotype 289 HG "Glutamic Acid (COOH)" -1 - # biotype 290 CD "Glutamic Acid (COOH)" -1 - # biotype 291 OE1 "Glutamic Acid (COOH)" -1 - # biotype 292 OE2 "Glutamic Acid (COOH)" -1 - # biotype 293 HE2 "Glutamic Acid (COOH)" -1 - # biotype 294 N "Glutamine" 180 - # biotype 295 CA "Glutamine" 166 - # biotype 296 C "Glutamine" 177 - # biotype 297 HN "Glutamine" 183 - # biotype 298 O "Glutamine" 178 - # biotype 299 HA "Glutamine" 85 - # biotype 300 CB "Glutamine" 81 - # biotype 301 HB "Glutamine" 85 - # biotype 302 CG "Glutamine" 81 - # biotype 303 HG "Glutamine" 85 - # biotype 304 CD "Glutamine" 177 - # biotype 305 OE1 "Glutamine" 178 - # biotype 306 NE2 "Glutamine" 179 - # biotype 307 HE2 "Glutamine" 182 - # biotype 308 N "Methionine" 180 - # biotype 309 CA "Methionine" 166 - # biotype 310 C "Methionine" 177 - # biotype 311 HN "Methionine" 183 - # biotype 312 O "Methionine" 178 - # biotype 313 HA "Methionine" 85 - # biotype 314 CB "Methionine" 81 - # biotype 315 HB "Methionine" 85 - # biotype 316 CG "Methionine" 152 - # biotype 317 HG "Methionine" 85 - # biotype 318 SD "Methionine" 144 - # biotype 319 CE "Methionine" 151 - # biotype 320 HE "Methionine" 85 - # biotype 321 N "Lysine" 180 - # biotype 322 CA "Lysine" 166 - # biotype 323 C "Lysine" 177 - # biotype 324 HN "Lysine" 183 - # biotype 325 O "Lysine" 178 - # biotype 326 HA "Lysine" 85 - # biotype 327 CB "Lysine" 81 - # biotype 328 HB "Lysine" 85 - # biotype 329 CG "Lysine" 81 - # biotype 330 HG "Lysine" 85 - # biotype 331 CD "Lysine" 81 - # biotype 332 HD "Lysine" 85 - # biotype 333 CE "Lysine" 235 - # biotype 334 HE "Lysine" 85 - # biotype 335 NZ "Lysine" 230 - # biotype 336 HZ "Lysine" 233 - # biotype 337 N "Lysine (NH2)" -1 - # biotype 338 CA "Lysine (NH2)" -1 - # biotype 339 C "Lysine (NH2)" -1 - # biotype 340 HN "Lysine (NH2)" -1 - # biotype 341 O "Lysine (NH2)" -1 - # biotype 342 HA "Lysine (NH2)" -1 - # biotype 343 CB "Lysine (NH2)" -1 - # biotype 344 HB "Lysine (NH2)" -1 - # biotype 345 CG "Lysine (NH2)" -1 - # biotype 346 HG "Lysine (NH2)" -1 - # biotype 347 CD "Lysine (NH2)" -1 - # biotype 348 HD "Lysine (NH2)" -1 - # biotype 349 CE "Lysine (NH2)" -1 - # biotype 350 HE "Lysine (NH2)" -1 - # biotype 351 NZ "Lysine (NH2)" -1 - # biotype 352 HZ "Lysine (NH2)" -1 - # biotype 353 N "Arginine" 180 - # biotype 354 CA "Arginine" 166 - # biotype 355 C "Arginine" 177 - # biotype 356 HN "Arginine" 183 - # biotype 357 O "Arginine" 178 - # biotype 358 HA "Arginine" 85 - # biotype 359 CB "Arginine" 81 - # biotype 360 HB "Arginine" 85 - # biotype 361 CG "Arginine" 251 - # biotype 362 HG "Arginine" 85 - # biotype 363 CD "Arginine" 250 - # biotype 364 HD "Arginine" 85 - # biotype 365 NE "Arginine" 246 - # biotype 366 HE "Arginine" 247 - # biotype 367 CZ "Arginine" 245 - # biotype 368 NH "Arginine" 243 - # biotype 369 HH "Arginine" 244 - # biotype 370 N "Ornithine" 180 - # biotype 371 CA "Ornithine" 166 - # biotype 372 C "Ornithine" 177 - # biotype 373 HN "Ornithine" 183 - # biotype 374 O "Ornithine" 178 - # biotype 375 HA "Ornithine" 85 - # biotype 376 CB "Ornithine" 81 - # biotype 377 HB "Ornithine" 85 - # biotype 378 CG "Ornithine" 81 - # biotype 379 HG "Ornithine" 85 - # biotype 380 CD "Ornithine" 235 - # biotype 381 HD "Ornithine" 85 - # biotype 382 NE "Ornithine" 230 - # biotype 383 HE "Ornithine" 233 - # biotype 384 N "MethylAlanine (AIB)" 180 - # biotype 385 CA "MethylAlanine (AIB)" 167 - # biotype 386 C "MethylAlanine (AIB)" 177 - # biotype 387 HN "MethylAlanine (AIB)" 183 - # biotype 388 O "MethylAlanine (AIB)" 178 - # biotype 389 CB "MethylAlanine (AIB)" 80 - # biotype 390 HB "MethylAlanine (AIB)" 85 - # biotype 391 N "Pyroglutamic Acid" 180 - # biotype 392 CA "Pyroglutamic Acid" 166 - # biotype 393 C "Pyroglutamic Acid" 177 - # biotype 394 HN "Pyroglutamic Acid" 183 - # biotype 395 O "Pyroglutamic Acid" 178 - # biotype 396 HA "Pyroglutamic Acid" 85 - # biotype 397 CB "Pyroglutamic Acid" 81 - # biotype 398 HB "Pyroglutamic Acid" 85 - # biotype 399 CG "Pyroglutamic Acid" 216 - # biotype 400 HG "Pyroglutamic Acid" 85 - # biotype 401 CD "Pyroglutamic Acid" 177 - # biotype 402 OE "Pyroglutamic Acid" 178 - # biotype 403 N "N-Terminal GLY" 230 - # biotype 404 CA "N-Terminal GLY" 235 - # biotype 405 C "N-Terminal GLY" 177 - # biotype 406 HN "N-Terminal GLY" 233 - # biotype 407 O "N-Terminal GLY" 178 - # biotype 408 HA "N-Terminal GLY" 85 - # biotype 409 N "N-Terminal ALA" 230 - # biotype 410 CA "N-Terminal ALA" 236 - # biotype 411 C "N-Terminal ALA" 177 - # biotype 412 HN "N-Terminal ALA" 233 - # biotype 413 O "N-Terminal ALA" 178 - # biotype 414 HA "N-Terminal ALA" 85 - # biotype 415 N "N-Terminal VAL" 230 - # biotype 416 CA "N-Terminal VAL" 236 - # biotype 417 C "N-Terminal VAL" 177 - # biotype 418 HN "N-Terminal VAL" 233 - # biotype 419 O "N-Terminal VAL" 178 - # biotype 420 HA "N-Terminal VAL" 85 - # biotype 421 N "N-Terminal LEU" 230 - # biotype 422 CA "N-Terminal LEU" 236 - # biotype 423 C "N-Terminal LEU" 177 - # biotype 424 HN "N-Terminal LEU" 233 - # biotype 425 O "N-Terminal LEU" 178 - # biotype 426 HA "N-Terminal LEU" 85 - # biotype 427 N "N-Terminal ILE" 230 - # biotype 428 CA "N-Terminal ILE" 236 - # biotype 429 C "N-Terminal ILE" 177 - # biotype 430 HN "N-Terminal ILE" 233 - # biotype 431 O "N-Terminal ILE" 178 - # biotype 432 HA "N-Terminal ILE" 85 - # biotype 433 N "N-Terminal SER" 230 - # biotype 434 CA "N-Terminal SER" 236 - # biotype 435 C "N-Terminal SER" 177 - # biotype 436 HN "N-Terminal SER" 233 - # biotype 437 O "N-Terminal SER" 178 - # biotype 438 HA "N-Terminal SER" 85 - # biotype 439 N "N-Terminal THR" 230 - # biotype 440 CA "N-Terminal THR" 236 - # biotype 441 C "N-Terminal THR" 177 - # biotype 442 HN "N-Terminal THR" 233 - # biotype 443 O "N-Terminal THR" 178 - # biotype 444 HA "N-Terminal THR" 85 - # biotype 445 N "N-Terminal CYS (SH)" 230 - # biotype 446 CA "N-Terminal CYS (SH)" 236 - # biotype 447 C "N-Terminal CYS (SH)" 177 - # biotype 448 HN "N-Terminal CYS (SH)" 233 - # biotype 449 O "N-Terminal CYS (SH)" 178 - # biotype 450 HA "N-Terminal CYS (SH)" 85 - # biotype 451 N "N-Terminal CYX (SS)" 230 - # biotype 452 CA "N-Terminal CYX (SS)" 236 - # biotype 453 C "N-Terminal CYX (SS)" 177 - # biotype 454 HN "N-Terminal CYX (SS)" 233 - # biotype 455 O "N-Terminal CYX (SS)" 178 - # biotype 456 HA "N-Terminal CYX (SS)" 85 - # biotype 457 N "N-Terminal CYD (S-)" -1 - # biotype 458 CA "N-Terminal CYD (S-)" -1 - # biotype 459 C "N-Terminal CYD (S-)" -1 - # biotype 460 HN "N-Terminal CYD (S-)" -1 - # biotype 461 O "N-Terminal CYD (S-)" -1 - # biotype 462 HA "N-Terminal CYD (S-)" -1 - # biotype 463 N "N-Terminal PRO" 252 - # biotype 464 CA "N-Terminal PRO" 238 - # biotype 465 C "N-Terminal PRO" 177 - # biotype 466 HN "N-Terminal PRO" 253 - # biotype 467 O "N-Terminal PRO" 178 - # biotype 468 HA "N-Terminal PRO" 85 - # biotype 469 CD "N-Terminal PRO" 239 - # biotype 470 HD "N-Terminal PRO" 85 - # biotype 471 N "N-Terminal PHE" 230 - # biotype 472 CA "N-Terminal PHE" 236 - # biotype 473 C "N-Terminal PHE" 177 - # biotype 474 HN "N-Terminal PHE" 233 - # biotype 475 O "N-Terminal PHE" 178 - # biotype 476 HA "N-Terminal PHE" 85 - # biotype 477 N "N-Terminal TYR" 230 - # biotype 478 CA "N-Terminal TYR" 236 - # biotype 479 C "N-Terminal TYR" 177 - # biotype 480 HN "N-Terminal TYR" 233 - # biotype 481 O "N-Terminal TYR" 178 - # biotype 482 HA "N-Terminal TYR" 85 - # biotype 483 N "N-Terminal TYD (O-)" -1 - # biotype 484 CA "N-Terminal TYD (O-)" -1 - # biotype 485 C "N-Terminal TYD (O-)" -1 - # biotype 486 HN "N-Terminal TYD (O-)" -1 - # biotype 487 O "N-Terminal TYD (O-)" -1 - # biotype 488 HA "N-Terminal TYD (O-)" -1 - # biotype 489 N "N-Terminal TRP" 230 - # biotype 490 CA "N-Terminal TRP" 236 - # biotype 491 C "N-Terminal TRP" 177 - # biotype 492 HN "N-Terminal TRP" 233 - # biotype 493 O "N-Terminal TRP" 178 - # biotype 494 HA "N-Terminal TRP" 85 - # biotype 495 N "N-Terminal HIS (+)" 230 - # biotype 496 CA "N-Terminal HIS (+)" 236 - # biotype 497 C "N-Terminal HIS (+)" 177 - # biotype 498 HN "N-Terminal HIS (+)" 233 - # biotype 499 O "N-Terminal HIS (+)" 178 - # biotype 500 HA "N-Terminal HIS (+)" 85 - # biotype 501 N "N-Terminal HIS (HD)" 230 - # biotype 502 CA "N-Terminal HIS (HD)" 236 - # biotype 503 C "N-Terminal HIS (HD)" 177 - # biotype 504 HN "N-Terminal HIS (HD)" 233 - # biotype 505 O "N-Terminal HIS (HD)" 178 - # biotype 506 HA "N-Terminal HIS (HD)" 85 - # biotype 507 N "N-Terminal HIS (HE)" 230 - # biotype 508 CA "N-Terminal HIS (HE)" 236 - # biotype 509 C "N-Terminal HIS (HE)" 177 - # biotype 510 HN "N-Terminal HIS (HE)" 233 - # biotype 511 O "N-Terminal HIS (HE)" 178 - # biotype 512 HA "N-Terminal HIS (HE)" 85 - # biotype 513 N "N-Terminal ASP" 230 - # biotype 514 CA "N-Terminal ASP" 236 - # biotype 515 C "N-Terminal ASP" 177 - # biotype 516 HN "N-Terminal ASP" 233 - # biotype 517 O "N-Terminal ASP" 178 - # biotype 518 HA "N-Terminal ASP" 85 - # biotype 519 N "N-Terminal ASH (COOH)" -1 - # biotype 520 CA "N-Terminal ASH (COOH)" -1 - # biotype 521 C "N-Terminal ASH (COOH)" -1 - # biotype 522 HN "N-Terminal ASH (COOH)" -1 - # biotype 523 O "N-Terminal ASH (COOH)" -1 - # biotype 524 HA "N-Terminal ASH (COOH)" -1 - # biotype 525 N "N-Terminal ASN" 230 - # biotype 526 CA "N-Terminal ASN" 236 - # biotype 527 C "N-Terminal ASN" 177 - # biotype 528 HN "N-Terminal ASN" 233 - # biotype 529 O "N-Terminal ASN" 178 - # biotype 530 HA "N-Terminal ASN" 85 - # biotype 531 N "N-Terminal GLU" 230 - # biotype 532 CA "N-Terminal GLU" 236 - # biotype 533 C "N-Terminal GLU" 177 - # biotype 534 HN "N-Terminal GLU" 233 - # biotype 535 O "N-Terminal GLU" 178 - # biotype 536 HA "N-Terminal GLU" 85 - # biotype 537 N "N-Terminal GLH (COOH)" -1 - # biotype 538 CA "N-Terminal GLH (COOH)" -1 - # biotype 539 C "N-Terminal GLH (COOH)" -1 - # biotype 540 HN "N-Terminal GLH (COOH)" -1 - # biotype 541 O "N-Terminal GLH (COOH)" -1 - # biotype 542 HA "N-Terminal GLH (COOH)" -1 - # biotype 543 N "N-Terminal GLN" 230 - # biotype 544 CA "N-Terminal GLN" 236 - # biotype 545 C "N-Terminal GLN" 177 - # biotype 546 HN "N-Terminal GLN" 233 - # biotype 547 O "N-Terminal GLN" 178 - # biotype 548 HA "N-Terminal GLN" 85 - # biotype 549 N "N-Terminal MET" 230 - # biotype 550 CA "N-Terminal MET" 236 - # biotype 551 C "N-Terminal MET" 177 - # biotype 552 HN "N-Terminal MET" 233 - # biotype 553 O "N-Terminal MET" 178 - # biotype 554 HA "N-Terminal MET" 85 - # biotype 555 N "N-Terminal LYS" 230 - # biotype 556 CA "N-Terminal LYS" 236 - # biotype 557 C "N-Terminal LYS" 177 - # biotype 558 HN "N-Terminal LYS" 233 - # biotype 559 O "N-Terminal LYS" 178 - # biotype 560 HA "N-Terminal LYS" 85 - # biotype 561 N "N-Terminal LYD (NH2)" -1 - # biotype 562 CA "N-Terminal LYD (NH2)" -1 - # biotype 563 C "N-Terminal LYD (NH2)" -1 - # biotype 564 HN "N-Terminal LYD (NH2)" -1 - # biotype 565 O "N-Terminal LYD (NH2)" -1 - # biotype 566 HA "N-Terminal LYD (NH2)" -1 - # biotype 567 N "N-Terminal ARG" 230 - # biotype 568 CA "N-Terminal ARG" 236 - # biotype 569 C "N-Terminal ARG" 177 - # biotype 570 HN "N-Terminal ARG" 233 - # biotype 571 O "N-Terminal ARG" 178 - # biotype 572 HA "N-Terminal ARG" 85 - # biotype 573 N "N-Terminal ORN" 230 - # biotype 574 CA "N-Terminal ORN" 236 - # biotype 575 C "N-Terminal ORN" 177 - # biotype 576 HN "N-Terminal ORN" 233 - # biotype 577 O "N-Terminal ORN" 178 - # biotype 578 HA "N-Terminal ORN" 85 - # biotype 579 N "N-Terminal AIB" 230 - # biotype 580 CA "N-Terminal AIB" 237 - # biotype 581 C "N-Terminal AIB" 177 - # biotype 582 HN "N-Terminal AIB" 233 - # biotype 583 O "N-Terminal AIB" 178 - # biotype 584 N "C-Terminal GLY" 180 - # biotype 585 CA "C-Terminal GLY" 226 - # biotype 586 C "C-Terminal GLY" 213 - # biotype 587 HN "C-Terminal GLY" 183 - # biotype 588 OXT "C-Terminal GLY" 214 - # biotype 589 HA "C-Terminal GLY" 85 - # biotype 590 N "C-Terminal ALA" 180 - # biotype 591 CA "C-Terminal ALA" 225 - # biotype 592 C "C-Terminal ALA" 213 - # biotype 593 HN "C-Terminal ALA" 183 - # biotype 594 OXT "C-Terminal ALA" 214 - # biotype 595 HA "C-Terminal ALA" 85 - # biotype 596 N "C-Terminal VAL" 180 - # biotype 597 CA "C-Terminal VAL" 225 - # biotype 598 C "C-Terminal VAL" 213 - # biotype 599 HN "C-Terminal VAL" 183 - # biotype 600 OXT "C-Terminal VAL" 214 - # biotype 601 HA "C-Terminal VAL" 85 - # biotype 602 N "C-Terminal LEU" 180 - # biotype 603 CA "C-Terminal LEU" 225 - # biotype 604 C "C-Terminal LEU" 213 - # biotype 605 HN "C-Terminal LEU" 183 - # biotype 606 OXT "C-Terminal LEU" 214 - # biotype 607 HA "C-Terminal LEU" 85 - # biotype 608 N "C-Terminal ILE" 180 - # biotype 609 CA "C-Terminal ILE" 225 - # biotype 610 C "C-Terminal ILE" 213 - # biotype 611 HN "C-Terminal ILE" 183 - # biotype 612 OXT "C-Terminal ILE" 214 - # biotype 613 HA "C-Terminal ILE" 85 - # biotype 614 N "C-Terminal SER" 180 - # biotype 615 CA "C-Terminal SER" 225 - # biotype 616 C "C-Terminal SER" 213 - # biotype 617 HN "C-Terminal SER" 183 - # biotype 618 OXT "C-Terminal SER" 214 - # biotype 619 HA "C-Terminal SER" 85 - # biotype 620 N "C-Terminal THR" 180 - # biotype 621 CA "C-Terminal THR" 225 - # biotype 622 C "C-Terminal THR" 213 - # biotype 623 HN "C-Terminal THR" 183 - # biotype 624 OXT "C-Terminal THR" 214 - # biotype 625 HA "C-Terminal THR" 85 - # biotype 626 N "C-Terminal CYS (SH)" 180 - # biotype 627 CA "C-Terminal CYS (SH)" 225 - # biotype 628 C "C-Terminal CYS (SH)" 213 - # biotype 629 HN "C-Terminal CYS (SH)" 183 - # biotype 630 OXT "C-Terminal CYS (SH)" 214 - # biotype 631 HA "C-Terminal CYS (SH)" 85 - # biotype 632 N "C-Terminal CYX (SS)" 180 - # biotype 633 CA "C-Terminal CYX (SS)" 225 - # biotype 634 C "C-Terminal CYX (SS)" 213 - # biotype 635 HN "C-Terminal CYX (SS)" 183 - # biotype 636 OXT "C-Terminal CYX (SS)" 214 - # biotype 637 HA "C-Terminal CYX (SS)" 85 - # biotype 638 N "C-Terminal CYD (S-)" -1 - # biotype 639 CA "C-Terminal CYD (S-)" -1 - # biotype 640 C "C-Terminal CYD (S-)" -1 - # biotype 641 HN "C-Terminal CYD (S-)" -1 - # biotype 642 OXT "C-Terminal CYD (S-)" -1 - # biotype 643 HA "C-Terminal CYD (S-)" -1 - # biotype 644 N "C-Terminal PRO" 181 - # biotype 645 CA "C-Terminal PRO" 228 - # biotype 646 C "C-Terminal PRO" 213 - # biotype 647 OXT "C-Terminal PRO" 214 - # biotype 648 HA "C-Terminal PRO" 85 - # biotype 649 N "C-Terminal PHE" 180 - # biotype 650 CA "C-Terminal PHE" 225 - # biotype 651 C "C-Terminal PHE" 213 - # biotype 652 HN "C-Terminal PHE" 183 - # biotype 653 OXT "C-Terminal PHE" 214 - # biotype 654 HA "C-Terminal PHE" 85 - # biotype 655 N "C-Terminal TYR" 180 - # biotype 656 CA "C-Terminal TYR" 225 - # biotype 657 C "C-Terminal TYR" 213 - # biotype 658 HN "C-Terminal TYR" 183 - # biotype 659 OXT "C-Terminal TYR" 214 - # biotype 660 HA "C-Terminal TYR" 85 - # biotype 661 N "C-Terminal TYD (O-)" -1 - # biotype 662 CA "C-Terminal TYD (O-)" -1 - # biotype 663 C "C-Terminal TYD (O-)" -1 - # biotype 664 HN "C-Terminal TYD (O-)" -1 - # biotype 665 OXT "C-Terminal TYD (O-)" -1 - # biotype 666 HA "C-Terminal TYD (O-)" -1 - # biotype 667 N "C-Terminal TRP" 180 - # biotype 668 CA "C-Terminal TRP" 225 - # biotype 669 C "C-Terminal TRP" 213 - # biotype 670 HN "C-Terminal TRP" 183 - # biotype 671 OXT "C-Terminal TRP" 214 - # biotype 672 HA "C-Terminal TRP" 85 - # biotype 673 N "C-Terminal HIS (+)" 180 - # biotype 674 CA "C-Terminal HIS (+)" 225 - # biotype 675 C "C-Terminal HIS (+)" 213 - # biotype 676 HN "C-Terminal HIS (+)" 183 - # biotype 677 OXT "C-Terminal HIS (+)" 214 - # biotype 678 HA "C-Terminal HIS (+)" 85 - # biotype 679 N "C-Terminal HIS (HD)" 180 - # biotype 680 CA "C-Terminal HIS (HD)" 225 - # biotype 681 C "C-Terminal HIS (HD)" 213 - # biotype 682 HN "C-Terminal HIS (HD)" 183 - # biotype 683 OXT "C-Terminal HIS (HD)" 214 - # biotype 684 HA "C-Terminal HIS (HD)" 85 - # biotype 685 N "C-Terminal HIS (HE)" 180 - # biotype 686 CA "C-Terminal HIS (HE)" 225 - # biotype 687 C "C-Terminal HIS (HE)" 213 - # biotype 688 HN "C-Terminal HIS (HE)" 183 - # biotype 689 OXT "C-Terminal HIS (HE)" 214 - # biotype 690 HA "C-Terminal HIS (HE)" 85 - # biotype 691 N "C-Terminal ASP" 180 - # biotype 692 CA "C-Terminal ASP" 225 - # biotype 693 C "C-Terminal ASP" 213 - # biotype 694 HN "C-Terminal ASP" 183 - # biotype 695 OXT "C-Terminal ASP" 214 - # biotype 696 HA "C-Terminal ASP" 85 - # biotype 697 N "C-Terminal ASH (COOH)" -1 - # biotype 698 CA "C-Terminal ASH (COOH)" -1 - # biotype 699 C "C-Terminal ASH (COOH)" -1 - # biotype 700 HN "C-Terminal ASH (COOH)" -1 - # biotype 701 OXT "C-Terminal ASH (COOH)" -1 - # biotype 702 HA "C-Terminal ASH (COOH)" -1 - # biotype 703 N "C-Terminal ASN" 180 - # biotype 704 CA "C-Terminal ASN" 225 - # biotype 705 C "C-Terminal ASN" 213 - # biotype 706 HN "C-Terminal ASN" 183 - # biotype 707 OXT "C-Terminal ASN" 214 - # biotype 708 HA "C-Terminal ASN" 85 - # biotype 709 N "C-Terminal GLU" 180 - # biotype 710 CA "C-Terminal GLU" 225 - # biotype 711 C "C-Terminal GLU" 213 - # biotype 712 HN "C-Terminal GLU" 183 - # biotype 713 OXT "C-Terminal GLU" 214 - # biotype 714 HA "C-Terminal GLU" 85 - # biotype 715 N "C-Terminal GLH (COOH)" -1 - # biotype 716 CA "C-Terminal GLH (COOH)" -1 - # biotype 717 C "C-Terminal GLH (COOH)" -1 - # biotype 718 HN "C-Terminal GLH (COOH)" -1 - # biotype 719 OXT "C-Terminal GLH (COOH)" -1 - # biotype 720 HA "C-Terminal GLH (COOH)" -1 - # biotype 721 N "C-Terminal GLN" 180 - # biotype 722 CA "C-Terminal GLN" 225 - # biotype 723 C "C-Terminal GLN" 213 - # biotype 724 HN "C-Terminal GLN" 183 - # biotype 725 OXT "C-Terminal GLN" 214 - # biotype 726 HA "C-Terminal GLN" 85 - # biotype 727 N "C-Terminal MET" 180 - # biotype 728 CA "C-Terminal MET" 225 - # biotype 729 C "C-Terminal MET" 213 - # biotype 730 HN "C-Terminal MET" 183 - # biotype 731 OXT "C-Terminal MET" 214 - # biotype 732 HA "C-Terminal MET" 85 - # biotype 733 N "C-Terminal LYS" 180 - # biotype 734 CA "C-Terminal LYS" 225 - # biotype 735 C "C-Terminal LYS" 213 - # biotype 736 HN "C-Terminal LYS" 183 - # biotype 737 OXT "C-Terminal LYS" 214 - # biotype 738 HA "C-Terminal LYS" 85 - # biotype 739 N "C-Terminal LYD (NH2)" -1 - # biotype 740 CA "C-Terminal LYD (NH2)" -1 - # biotype 741 C "C-Terminal LYD (NH2)" -1 - # biotype 742 HN "C-Terminal LYD (NH2)" -1 - # biotype 743 OXT "C-Terminal LYD (NH2)" -1 - # biotype 744 HA "C-Terminal LYD (NH2)" -1 - # biotype 745 N "C-Terminal ARG" 180 - # biotype 746 CA "C-Terminal ARG" 225 - # biotype 747 C "C-Terminal ARG" 213 - # biotype 748 HN "C-Terminal ARG" 183 - # biotype 749 OXT "C-Terminal ARG" 214 - # biotype 750 HA "C-Terminal ARG" 85 - # biotype 751 N "C-Terminal ORN" 180 - # biotype 752 CA "C-Terminal ORN" 225 - # biotype 753 C "C-Terminal ORN" 213 - # biotype 754 HN "C-Terminal ORN" 183 - # biotype 755 OXT "C-Terminal ORN" 214 - # biotype 756 HA "C-Terminal ORN" 85 - # biotype 757 N "C-Terminal AIB" 180 - # biotype 758 CA "C-Terminal AIB" 227 - # biotype 759 C "C-Terminal AIB" 213 - # biotype 760 HN "C-Terminal AIB" 183 - # biotype 761 OXT "C-Terminal AIB" 214 - # biotype 762 N "Deprotonated N-Terminus" -1 - # biotype 763 H "Deprotonated N-Terminus" -1 - # biotype 764 C "Formyl N-Terminus" 177 - # biotype 765 H "Formyl N-Terminus" 221 - # biotype 766 O "Formyl N-Terminus" 178 - # biotype 767 CH3 "Acetyl N-Terminus" 80 - # biotype 768 H "Acetyl N-Terminus" 85 - # biotype 769 C "Acetyl N-Terminus" 177 - # biotype 770 O "Acetyl N-Terminus" 178 - # biotype 771 C "Protonated C-Terminus" -1 - # biotype 772 O "Protonated C-Terminus" -1 - # biotype 773 OH "Protonated C-Terminus" -1 - # biotype 774 HO "Protonated C-Terminus" -1 - # biotype 775 N "Amide C-Terminus" 179 - # biotype 776 HN "Amide C-Terminus" 182 - # biotype 777 N "N-MeAmide C-Terminus" 180 - # biotype 778 HN "N-MeAmide C-Terminus" 183 - # biotype 779 CH3 "N-MeAmide C-Terminus" 184 - # biotype 780 H "N-MeAmide C-Terminus" 85 - # biotype 2001 O "Water" 63 - # biotype 2002 H "Water" 64 - # biotype 2003 NA "Sodium Ion" -1 - # biotype 2004 K "Potassium Ion" -1 - # biotype 2005 MG "Magnesium Ion" -1 - # biotype 2006 CA "Calcium Ion" -1 - # biotype 2007 CL "Chloride Ion" -1 - # ---------- (end of comment) ---------- - - - - - # LAMMPS supports many different kinds of bonded and non-bonded - # interactions which can be selected at run time. Eventually - # we must inform LAMMPS which of them we will need. We specify - # this in the "In Init" section: - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - improper_style harmonic - pair_style lj/cut/coul/long 10.0 10.0 - pair_modify mix geometric - special_bonds lj/coul 0.0 0.0 0.5 - kspace_style pppm 0.0001 - } #end of init parameters - - # Note: We use "hybrid" styles in case the user later wishes to - # combine the molecules built using this force-field with other - # molecules that use other styles. (This is not necessarily - # a good idea, but LAMMPS and moltemplate both allow it.) - # For more information: - # http://lammps.sandia.gov/doc/pair_hybrid.html - # http://lammps.sandia.gov/doc/bond_hybrid.html - # http://lammps.sandia.gov/doc/angle_hybrid.html - # http://lammps.sandia.gov/doc/dihedral_hybrid.html - # http://lammps.sandia.gov/doc/improper_hybrid.html - - -} # OPLSAA - diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt deleted file mode 100644 index 5874b5926b..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt +++ /dev/null @@ -1,7 +0,0 @@ - -OPLSAA force-field conversion tools provided by -Jason Lambert and Andrew Jewett. - -LOPLSAA force-field conversion provided by Sebastian Echeverri. - - diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt deleted file mode 100644 index 2412c4aa7d..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt +++ /dev/null @@ -1,10 +0,0 @@ -The "oplsaa.lt" file contains force field parameters which we found in the -"oplsaa.prm" file which is distributed with TINKER. -Jay Ponder, (the author of TINKER) preferred that we do not distribute -that file with moltemplate. However you can download that file here: - -https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - -This directory does contain other files ("loplsaa.prm") containing additional -force field parameters that modify the original OPLSAA force field. - diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm deleted file mode 100644 index bf89d9a341..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm +++ /dev/null @@ -1,153 +0,0 @@ - ############################################################################ - ## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## - ## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459 - ## Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ## - ## CREDIT: Sebastian Echeverri (file format conversion) ## - ############################################################################ - ## This file was used with "tinkerparm2lt.py" to create "loplsaa.lt" ## - ############################################################################ - -atom 80L 13L CT "Alkane CH3- (LOPLS CT_CH3)" 6 12.011 4 -atom 81L 13L CT "Alkane -CH2- (LOPLS CT_CH2)" 6 12.011 4 -atom 81LL 13LL CT "Alkane -CH2- (LOPLS ALT)" 6 12.011 4 -atom 85LCH3 46 HC "Alkane H-C CH3 (LOPLS HC_CH3)" 1 1.008 1 -atom 85LCH2 46 HC "Alkane H-C CH2 (LOPLS HC_CH2)" 1 1.008 1 -atom 87L 47L CM "Alkene RH-C= (LOPLS CM_CH)" 6 12.011 3 -atom 89L 46 HC "Alkene H-C= (LOPLS HC_CH)" 1 1.008 1 -atom 86L 47L CM "Alkene R2-C= (LOPLS)" 6 12.011 3 -atom 88L 47L CM "Alkene H2-C= (LOPLS)" 6 12.011 3 -atom 96L 5L OH "Alcohol -OH (LOPLS)" 8 15.999 2 -atom 97L 7L HO "Alcohol -OH (LOPLS)" 1 1.008 1 -atom 111L 5L OH "Diol -OH (LOPLS)" 8 15.999 2 -atom 112L 7L HO "Diol -OH (LOPLS)" 1 1.008 1 -atom 113L 5L OH "Triol -OH (LOPLS)" 8 15.999 2 -atom 114L 7L HO "Triol -OH (LOPLS)" 1 1.008 1 -atom 118L 46L HC "Diol & Triol H-COH (LOPLS)" 1 1.008 1 -atom 169L 47L CM "Chloroalkene Cl-CH= (LOPLS)" 6 12.011 3 -atom 266L 47L CM "Uracil & Thymine C5 (LOPLS)" 6 12.011 3 -atom 267L 47L CM "Uracil & Thymine C6 (LOPLS)" 6 12.011 3 -atom 280L 47L CM "Cytosine C5 (LOPLS)" 6 12.011 3 -atom 281L 47L CM "Cytosine C6 (LOPLS)" 6 12.011 3 -atom 324L 47L CM "CytosineH+ C5 (LOPLS)" 6 12.011 3 -atom 325L 47L CM "CytosineH+ C6 (LOPLS)" 6 12.011 3 -atom 340L 47L CM "Trifluorothymine CF3- (LOPLS)" 6 12.011 4 -atom 342L 47L CM "Chloroalkene Cl2-C= (LOPLS)" 6 12.011 3 -atom 406L 3L C_2 "Ester -COOR (LOPLS)" 6 12.011 3 -atom 407L 4L O_2 "Ester C=O (LOPLS)" 8 15.999 1 -atom 408L 20L OS "Ester CO-O-R (LOPLS)" 8 15.999 2 -atom 458L 47L CM "Vinyl Ether =CH-OR (LOPLS)" 6 12.011 3 -atom 459L 47L CM "Vinyl Ether =CR-OR (LOPLS)" 6 12.011 3 -atom 649L 47L CM "Cl..CH3..Cl- Sn2 TS (LOPLS)" 6 12.011 5 -atom 718L 46L HC "Propylene Carbonate CH2 (LOPLS)" 1 1.008 1 -atom 718LL 46L HC "Propylene Carbonate CH2 (LOPLS ALT)" 1 1.008 1 -atom 900L 47L CM "Allene/Ketene H2C=C=X (LOPLS)" 6 12.011 3 -atom 901L 47L CM "Allene/Ketene HRC=C=X (LOPLS)" 6 12.011 3 -atom 902L 47L CM "Allene/Ketene R2C=C=X (LOPLS)" 6 12.011 3 - -###################### - -vdw 80L 3.5000 0.0660 -vdw 81L 3.5000 0.0660 -vdw 81LL 0.3500 0.0660 -vdw 85LCH3 2.5000 0.0300 -vdw 85LCH2 2.5000 0.026290630975 -vdw 87L 3.5500 0.0760 -vdw 89L 2.4200 0.0300 -vdw 86L 3.5500 0.0760 -vdw 88L 3.5500 0.0760 -vdw 96L 0.3120 0.1700 -vdw 97L 0.0000 0.0000 -vdw 111L 0.3070 0.1700 -vdw 112L 0.0000 0.0000 -vdw 113L 0.3070 0.1700 -vdw 114L 0.0000 0.0000 -vdw 118L 0.2500 0.0300 -vdw 169L 3.5500 0.0760 -vdw 266L 3.5000 0.0800 -vdw 267L 3.5000 0.0800 -vdw 280L 3.5000 0.0800 -vdw 281L 3.5000 0.0800 -vdw 324L 3.5000 0.0800 -vdw 325L 3.5000 0.0800 -vdw 340L 3.5000 0.0800 -vdw 342L 3.5500 0.0760 -vdw 406L 0.31875 0.1050 -vdw 407L 0.3108 0.1680 -vdw 408L 0.2550 0.1700 -vdw 458L 3.5500 0.0760 -vdw 459L 3.5500 0.0760 -vdw 649L 3.5500 0.0760 -vdw 718L 0.2420 0.1500 -vdw 718LL 0.2420 0.1500 -vdw 900L 3.3000 0.0860 -vdw 901L 3.3000 0.0860 -vdw 902L 3.3000 0.0860 - -###################### - - -# New torsion angle parameters -# Taken from table 2 of -# Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 -torsion 13L 13L 13L 13L 0.6446926386 0 1 -0.2143420172 180 2 0.1782194073 0 3 0 180 4 # offset V0=-0.0731209369 -torsion 0 47L 47L 0 0.0 0 1 12.2502629063 180 2 0.0 0 3 0 180 4 # offset V0=0.0 -torsion 47L 47L 13L 13L -0.8050121893 0 1 0.3218905354 180 2 -0.1032768881 0 3 0 180 4 # offset V0=-0.3574832696 -torsion 13L 13L 13L 47L 0.4821902486 0 1 0.1343683078 180 2 0.1777461759 0 3 0 180 4 # offset V0=0.4405726577 - -###################### -torsion 46L 13LL 5L 7L 0.00962596 0 1 -0.0145554 180 2 0.381091 0 3 0 180 4 # offset V0=0.00133126 -torsion 46L 13LL 13LL 5L 0.0143774 0 1 0.033021 180 2 0.26687 0 3 0 180 4 # offset V0=-0.0291993 -torsion 13LL 13LL 5L 7L -0.675785 0 1 -0.0160421 180 2 0.373199 0 3 0 180 4 # offset V0=-0.0225884 -torsion 13LL 13LL 13LL 5L 1.31261 0 1 -0.266307 180 2 0.637867 0 3 0 180 4 # offset V0=0.00224187 -torsion 5L 13LL 13LL 5L 2.69106 0 1 -0.849706 180 2 0.725731 0 3 0 180 4 # offset V0=-0.3326 -torsion 13LL 3L 20L 13LL 3.11923 0 1 5.73771 180 2 0.0 0 3 0 180 4 # offset V0=0.493475 -torsion 13LL 20L 3L 4L 0.0 0 1 5.73772 180 2 0.0 0 3 0 180 4 # offset V0=-0.28142 -torsion 46L 13LL 3L 20L -0.00742471 0 1 0.00217734 180 2 0.111803 0 3 0 180 4 # offset V0=-0.012512 -torsion 3L 20L 13LL 13LL -1.7354 0 1 -1.24844 180 2 0.623897 0 3 0 180 4 # offset V0=0.11706 -torsion 46L 13LL 13LL 20L 0.0113337 0 1 0.0236209 180 2 0.429747 0 3 0 180 4 # offset V0=-0.0255306 -torsion 13LL 13LL 3L 20L 0.884988 0 1 -0.626905 180 2 -0.493344 0 3 0 180 4 # offset V0=-0.0195172 -torsion 13LL 13LL 3L 4L -0.276019 0 1 1.23685 180 2 -0.670745 0 3 0 180 4 # offset V0=-0.0322467 -torsion 3L 13LL 13LL 46L -0.0021152 0 1 0.0173542 180 2 -0.295208 0 3 0 180 4 # offset V0=-0.0433963 -torsion 3L 13LL 13LL 13LL -2.30738 0 1 -0.627326 180 2 0.621951 0 3 0 180 4 # offset V0=0.0323566 -torsion 13LL 13LL 13LL 20L 2.25871 0 1 -1.02408 180 2 1.0071 0 3 0 180 4 # offset V0=0.0297084 -torsion 20L 13LL 13LL 20L 4.66787 0 1 -2.62698 180 2 1.3248 0 3 0 180 4 # offset V0=-1.48385 -torsion 5L 13LL 13LL 20L 5.03208 0 1 -2.37742 180 2 1.23809 0 3 0 180 4 # offset V0=0.223141 -###################### - -charge 80L -0.222 #"Alkane CH3- (LOPLS)" "CT_CH3" 3.50 0.0660 -charge 81L -0.148 #"Alkane -CH2- (LOPLS)" "CT_CH2" 3.50 0.0660 -charge 81LL 0.19 -charge 85LCH3 0.074 #"Alkane H-C CH3 (LOPLS)" "HC_CH3" 2.50 0.0300 -charge 85LCH2 0.074 #"Alkane H-C CH2 (LOPLS)" "HC_CH2" 2.50 0.0263 -charge 87L -0.160 #"Alkene RH-C= (LOPLS)" "CM_CH" 3.55 0.0760 -charge 89L 0.160 #"Alkene H-C= (LOPLS)" "HC_CH" 2.42 0.0300 -charge 86L 0.0000 -charge 88L -0.2300 -charge 96L -0.683 -charge 97L 0.418 -charge 111L -0.7 -charge 112L 0.435 -charge 113L -0.73 -charge 114L 0.465 -charge 118L 0.06 -charge 169L 0.0050 -charge 266L -0.0700 -charge 267L 0.0800 -charge 280L -0.0600 -charge 281L 0.1000 -charge 324L -0.0600 -charge 325L 0.1000 -charge 340L 0.1800 -charge 342L 0.1200 -charge 406L 0.75 -charge 407L -0.55 -charge 408L -0.45 -charge 458L -0.0300 -charge 459L 0.0850 -charge 649L -0.3440 -charge 718L 0.06 -charge 718LL 0.03 -charge 900L -0.2500 -charge 901L -0.1000 -charge 902L 0.0500 - diff --git a/tools/moltemplate/moltemplate/force_fields/sdk.lt b/tools/moltemplate/moltemplate/force_fields/sdk.lt deleted file mode 100644 index 8207614282..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk.lt +++ /dev/null @@ -1,435 +0,0 @@ -# Autogenerated by EMC 2 LT tool v0.2 on 2017-06-29 -# -# cd sdk/ -# emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=sdk --units -# mv -f sdk.lt ../ -# -# This file contains force field parameters for lipids and cholesterol from: -# Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 -# MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 -# For details see the "README.txt" file (located in "force_fields/sdk/") -# -# Adapted from EMC by Pieter J. in 't Veld -# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 -# "emcprm2lt.py" was written by David Stelter. - - -SDK { - - write_once("Data Masses") { - @atom:CM 42.080400 # CM - @atom:CMD2 26.037800 # CMD2 - @atom:CT 43.088300 # CT - @atom:CT2 29.061500 # CT2 - @atom:EST1 58.036600 # EST1 - @atom:EST2 58.036600 # EST2 - @atom:GL 41.072500 # GL - @atom:NC 87.164400 # NC - @atom:NH 44.076100 # NH - @atom:PH 94.971600 # PH - @atom:PHE 94.971600 # PHE - @atom:W 54.045600 # W - @atom:C2T 43.090000 # C2T - @atom:CM2 28.050000 # CM2 - @atom:CM2R 28.050000 # CM2R - @atom:CMDB 39.060000 # CMDB - @atom:CMB 40.060000 # CMB - @atom:CMR 41.070000 # CMR - @atom:CMR5 41.070000 # CMR5 - @atom:CTB 42.080000 # CTB - @atom:CTBA 27.050000 # CTBA - @atom:CTBB 27.050000 # CTBB - @atom:OAB 30.030000 # OAB - } # end of atom masses - - # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- - replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM} - replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2} - replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT} - replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2} - replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1} - replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2} - replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL} - replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC} - replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH} - replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH} - replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE} - replace{ @atom:W @atom:W_bW_aW_dW_iW} - replace{ @atom:C2T @atom:C2T_bC2T_aC2T_dC2T_iC2T} - replace{ @atom:CM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2} - replace{ @atom:CM2R @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R} - replace{ @atom:CMDB @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB} - replace{ @atom:CMB @atom:CMB_bCMB_aCMB_dCMB_iCMB} - replace{ @atom:CMR @atom:CMR_bCMR_aCMR_dCMR_iCMR} - replace{ @atom:CMR5 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5} - replace{ @atom:CTB @atom:CTB_bCTB_aCTB_dCTB_iCTB} - replace{ @atom:CTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA} - replace{ @atom:CTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB} - replace{ @atom:OAB @atom:OAB_bOAB_aOAB_dOAB_iOAB} - # END EQUIVALENCE - - write_once("In Settings") { - # ----- Non-Bonded interactions ----- - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2 - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W - pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE - pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W - pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # C2T-NC - pair_coeff @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CMR5-CT - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.252000 4.767700 # C2T-CTBA - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.469000 4.585000 # CT-CTB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.331000 4.771400 # C2T-CMR - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.383000 4.403000 # CT-CTBA - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.252000 4.767700 # C2T-CTBB - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.383000 4.403000 # CT-CTBB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # C2T-GL - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CT-OAB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.254000 4.610100 # C2T-CM2R - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.383000 4.403000 # CT2-CTB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.330000 4.295000 # C2T-CMD2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.312000 4.221000 # CT2-CTBA - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.331000 4.771400 # C2T-CMR5 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.312000 4.221000 # CT2-CTBB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # C2T-W - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.415000 3.950500 # CT2-OAB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:C2T_bC2T_aC2T_dC2T_iC2T lj9_6 0.400000 4.811500 # C2T-C2T - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.269000 5.015500 # CTB-CTB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # C2T-OAB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CTB-EST1 - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # C2T-PH - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CTB-EST2 - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.354000 4.894100 # C2T-CMDB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CTB-NC - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.297000 4.527200 # C2T-CT2 - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.464800 # CTB-CTBA - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.291000 4.588000 # C2T-CM2 - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.464800 # CTB-CTBB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.391000 4.545500 # C2T-CM - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CTB-GL - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.409000 4.860100 # C2T-CT - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CTB-W - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.283000 4.910900 # C2T-CTB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CTB-OAB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.310000 4.656400 # C2T-CMB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CTB-PH - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # C2T-EST1 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBA-NC - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # C2T-EST2 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBA-EST1 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.420000 4.506000 # CM-CMR - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBA-EST2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.390000 4.434200 # CM-CM2R - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBA-W - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.420000 4.506000 # CM-CMR5 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBA-GL - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.561000 4.093000 # CM-OAB - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.461000 # CTBA-CTBA - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.362000 4.379000 # CM-CMDB - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBA-CTBB - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.336000 4.461900 # CM-CM2 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBA-PH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.444000 4.545500 # CM-CTB - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBA-OAB - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.420000 4.506000 # CM-CMB - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBB-W - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.362000 4.363500 # CM-CTBA - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBB-NC - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.362000 4.363500 # CM-CTBB - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBB-GL - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.248000 4.936800 # CM2-PH - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBB-EST1 - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.413000 4.066900 # CM2-OAB - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBB-EST2 - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.237000 4.440300 # CM2-CM2R - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBB-PH - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.248000 4.231300 # CM2-CMD2 - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBB-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.333000 4.484600 # CM2-CMR5 - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBB-CTBB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.228000 4.319900 # CM2-CT2 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST1-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.265000 4.461000 # CM2-CM2 - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST2-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.267000 4.369700 # CM2-CMDB - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.669000 4.093000 # GL-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.301000 4.454600 # CM2-CT - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.637000 3.931900 # NC-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.353000 4.524600 # CM2-CTB - pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:W_bW_aW_dW_iW lj9_6 1.026000 4.025500 # OAB-W - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.333000 4.484600 # CM2-CMB - pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.928000 3.616600 # OAB-PH - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.306000 5.113800 # CM2-NC - pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.580000 3.680000 # OAB-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.366000 4.380500 # CM2-EST1 - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.366000 4.380500 # CM2-EST2 - } # end of nonbonded parameters - - write_once("In Settings") { - # ----- Bonds ----- - bond_coeff @bond:CM-CM harmonic 6.160000 3.640000 # CM-CM - bond_coeff @bond:CM-CMD2 harmonic 8.000000 3.030000 # CM-CMD2 - bond_coeff @bond:CM-CT harmonic 6.160000 3.650000 # CM-CT - bond_coeff @bond:CM-CT2 harmonic 9.000000 3.130000 # CM-CT2 - bond_coeff @bond:CM-EST1 harmonic 4.700000 3.550000 # CM-EST1 - bond_coeff @bond:CM-EST2 harmonic 5.100000 3.610000 # CM-EST2 - bond_coeff @bond:CM-PHE harmonic 12.000000 3.690000 # CM-PHE - bond_coeff @bond:CM-SO4 harmonic 11.000000 3.630000 # CM-SO4 - bond_coeff @bond:CMD2-CT harmonic 8.000000 3.090000 # CMD2-CT - bond_coeff @bond:CMD2-CT2 harmonic 60.000000 2.540000 # CMD2-CT2 - bond_coeff @bond:CT-CT harmonic 6.955000 3.710000 # CT-CT - bond_coeff @bond:EST1-GL harmonic 30.000000 2.880000 # EST1-GL - bond_coeff @bond:EST2-GL harmonic 8.400000 3.480000 # EST2-GL - bond_coeff @bond:GL-PHE harmonic 8.900000 3.520000 # GL-PHE - bond_coeff @bond:NC-PHE harmonic 4.800000 4.250000 # NC-PHE - bond_coeff @bond:NH-PHE harmonic 9.400000 3.600000 # NH-PHE - bond_coeff @bond:PHE1-PHE2 harmonic 2.500000 150.000000 # PHE1-PHE2 - bond_coeff @bond:C2T-CM2 harmonic 55.000000 2.500000 # C2T-CM2 - bond_coeff @bond:CM2-CTB harmonic 42.500000 2.900000 # CM2-CTB - bond_coeff @bond:CM2R-CTBA harmonic 45.000000 2.400000 # CM2R-CTBA - bond_coeff @bond:CM2R-OAB harmonic 50.000000 2.600000 # CM2R-OAB - bond_coeff @bond:CMB-CMDB harmonic 75.000000 3.500000 # CMB-CMDB - bond_coeff @bond:CMB-CMR5 harmonic 50.000000 3.000000 # CMB-CMR5 - bond_coeff @bond:CMB-CTBA harmonic 35.000000 3.400000 # CMB-CTBA - bond_coeff @bond:CMB-CTBB harmonic 50.000000 3.000000 # CMB-CTBB - bond_coeff @bond:CMDB-CTBA harmonic 40.000000 2.500000 # CMDB-CTBA - bond_coeff @bond:CMDB-OAB harmonic 55.000000 3.100000 # CMDB-OAB - bond_coeff @bond:CMR5-CTBB harmonic 60.000000 2.300000 # CMR5-CTBB - bond_coeff @bond:CMR-CTBA harmonic 50.000000 3.000000 # CMR-CTBA - bond_coeff @bond:CMR-CTBB harmonic 55.000000 2.500000 # CMR-CTBB - bond_coeff @bond:CTB-CTBB harmonic 22.500000 3.400000 # CTB-CTBB - bond_coeff @bond:CMR5-CTB harmonic 35.000000 3.100000 # CMR5-CTB - } - - write_once("Data Bonds By Type") { - @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* - @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i* - @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i* - @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i* - @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i* - @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i* - @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i* - @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i* - @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i* - @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i* - @bond:C2T-CM2 @atom:*_bC2T_a*_d*_i* @atom:*_bCM2_a*_d*_i* - @bond:CM2-CTB @atom:*_bCM2_a*_d*_i* @atom:*_bCTB_a*_d*_i* - @bond:CM2R-CTBA @atom:*_bCM2R_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CM2R-OAB @atom:*_bCM2R_a*_d*_i* @atom:*_bOAB_a*_d*_i* - @bond:CMB-CMDB @atom:*_bCMB_a*_d*_i* @atom:*_bCMDB_a*_d*_i* - @bond:CMB-CMR5 @atom:*_bCMB_a*_d*_i* @atom:*_bCMR5_a*_d*_i* - @bond:CMB-CTBA @atom:*_bCMB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CMB-CTBB @atom:*_bCMB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CMDB-CTBA @atom:*_bCMDB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CMDB-OAB @atom:*_bCMDB_a*_d*_i* @atom:*_bOAB_a*_d*_i* - @bond:CMR5-CTBB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CMR-CTBA @atom:*_bCMR_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CMR-CTBB @atom:*_bCMR_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CTB-CTBB @atom:*_bCTB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CMR5-CTB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTB_a*_d*_i* - } # end of bonds - - write_once("In Settings") { - # ----- Angles ----- - angle_coeff @angle:CM-CM-CM sdk 1.190000 173.000000 # CM-CM-CM - angle_coeff @angle:CM-CM-CMD2 sdk 1.900000 161.000000 # CM-CM-CMD2 - angle_coeff @angle:CM-CM-CT sdk 1.190000 175.000000 # CM-CM-CT - angle_coeff @angle:CM-CM-CT2 sdk 1.600000 172.000000 # CM-CM-CT2 - angle_coeff @angle:CM-CM-EST1 sdk 1.000000 178.000000 # CM-CM-EST1 - angle_coeff @angle:CM-CM-EST2 sdk 1.000000 178.000000 # CM-CM-EST2 - angle_coeff @angle:CM-CM-PHE sdk 1.100000 178.000000 # CM-CM-PHE - angle_coeff @angle:CM-CMD2-CM sdk 6.000000 110.000000 # CM-CMD2-CM - angle_coeff @angle:CM-EST1-GL sdk 0.800000 168.000000 # CM-EST1-GL - angle_coeff @angle:CM-EST2-GL sdk 0.800000 172.000000 # CM-EST2-GL - angle_coeff @angle:CM-PHE-NC sdk 3.300000 112.000000 # CM-PHE-NC - angle_coeff @angle:CT-CM-CT sdk 1.093000 175.500000 # CT-CM-CT - angle_coeff @angle:CT-CM-CT2 sdk 1.600000 172.000000 # CT-CM-CT2 - angle_coeff @angle:CT-CMD2-CT sdk 7.700000 116.000000 # CT-CMD2-CT - angle_coeff @angle:CT2-CM-CT2 sdk 1.700000 173.000000 # CT2-CM-CT2 - angle_coeff @angle:CT2-CMD2-CT2 sdk 12.000000 110.000000 # CT2-CMD2-CT2 - angle_coeff @angle:EST1-GL-EST2 sdk 1.000000 95.000000 # EST1-GL-EST2 - angle_coeff @angle:EST1-GL-PHE sdk 1.400000 124.000000 # EST1-GL-PHE - angle_coeff @angle:EST2-GL-PHE sdk 2.000000 138.000000 # EST2-GL-PHE - angle_coeff @angle:GL-PHE-NC sdk 3.100000 112.000000 # GL-PHE-NC - angle_coeff @angle:GL-PHE-NH sdk 4.000000 102.000000 # GL-PHE-NH - angle_coeff @angle:C2T-CM2-CTB sdk 8.000000 160.000000 # C2T-CM2-CTB - angle_coeff @angle:CM2-CTB-CTBB sdk 4.000000 130.000000 # CM2-CTB-CTBB - angle_coeff @angle:CM2R-CTBA-CMB harmonic 40.000000 112.500000 # CM2R-CTBA-CMB - angle_coeff @angle:CM2R-CTBA-CMDB harmonic 22.500000 75.900000 # CM2R-CTBA-CMDB - angle_coeff @angle:CM2R-CTBA-CMR harmonic 35.000000 98.700000 # CM2R-CTBA-CMR - angle_coeff @angle:CM2R-OAB-CMDB harmonic 40.000000 63.900000 # CM2R-OAB-CMDB - angle_coeff @angle:CMB-CMDB-CTBA harmonic 45.000000 68.600000 # CMB-CMDB-CTBA - angle_coeff @angle:CMB-CMDB-OAB harmonic 65.000000 146.600000 # CMB-CMDB-OAB - angle_coeff @angle:CMB-CMR5-CTBB harmonic 35.000000 67.800000 # CMB-CMR5-CTBB - angle_coeff @angle:CMB-CTBA-CMDB harmonic 25.000000 68.900000 # CMB-CTBA-CMDB - angle_coeff @angle:CMB-CTBA-CMR harmonic 75.000000 47.800000 # CMB-CTBA-CMR - angle_coeff @angle:CMB-CTBB-CMR5 harmonic 25.000000 68.200000 # CMB-CTBB-CMR5 - angle_coeff @angle:CMB-CTBB-CMR harmonic 50.000000 56.300000 # CMB-CTBB-CMR - angle_coeff @angle:CMB-CTBB-CTB sdk 35.000000 120.700000 # CMB-CTBB-CTB - angle_coeff @angle:CMDB-CMB-CMR5 harmonic 150.000000 175.600000 # CMDB-CMB-CMR5 - angle_coeff @angle:CMDB-CMB-CTBA harmonic 62.500000 42.500000 # CMDB-CMB-CTBA - angle_coeff @angle:CMDB-CMB-CTBB harmonic 25.000000 134.200000 # CMDB-CMB-CTBB - angle_coeff @angle:CMDB-CTBA-CMR harmonic 50.000000 108.600000 # CMDB-CTBA-CMR - angle_coeff @angle:CMR5-CNB-CTBA harmonic 15.000000 135.800000 # CMR5-CNB-CTBA - angle_coeff @angle:CMR5-CMB-CTBB harmonic 45.000000 44.000000 # CMR5-CMB-CTBB - angle_coeff @angle:CMR5-CTBB-CTB harmonic 20.000000 62.700000 # CMR5-CTBB-CTB - angle_coeff @angle:CMR-CTBB-CMR5 harmonic 75.000000 107.000000 # CMR-CTBB-CMR5 - angle_coeff @angle:CMR-CTBB-CTB sdk 37.500000 110.100000 # CMR-CTBB-CTB - angle_coeff @angle:CTBA-CM2R-OAB harmonic 25.000000 107.400000 # CTBA-CM2R-OAB - angle_coeff @angle:CTBA-CMB-CTBB harmonic 20.000000 92.200000 # CTBA-CMB-CTBB - angle_coeff @angle:CTBA-CMDB-OAB harmonic 20.000000 91.800000 # CTBA-CMDB-OAB - angle_coeff @angle:CTBA-CMR-CTBB harmonic 15.000000 115.000000 # CTBA-CMR-CTBB - angle_coeff @angle:CMB-CMR5-CTB harmonic 88.000000 131.700000 # CMB-CMR5-CTB - angle_coeff @angle:CTBB-CMR5-CTB harmonic 20.000000 77.400000 # CTBB-CMR5-CTB - angle_coeff @angle:CM2-CTB-CMR5 sdk 20.000000 118.000000 # CM2-CTB-CMR5 - angle_coeff @angle:CMR5-CTB-CTBB harmonic 62.500000 39.700000 # CMR5-CTB-CTBB - } - - write_once("Data Angles By Type") { - @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* - @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* - @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* - @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* - @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i* - @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* - @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* - @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* - @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i* - @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* - @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i* - @angle:C2T-CM2-CTB @atom:*_b*_aC2T_d*_i* @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CM2-CTB-CTBB @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CM2R-CTBA-CMB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* - @angle:CM2R-CTBA-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* - @angle:CM2R-CTBA-CMR @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CM2R-OAB-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* @atom:*_b*_aCMDB_d*_i* - @angle:CMB-CMDB-CTBA @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* - @angle:CMB-CMDB-OAB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* - @angle:CMB-CMR5-CTBB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMB-CTBA-CMDB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* - @angle:CMB-CTBA-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CMB-CTBB-CMR5 @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMB-CTBB-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CMB-CTBB-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CMDB-CMB-CMR5 @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMDB-CMB-CTBA @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* - @angle:CMDB-CMB-CTBB @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMDB-CTBA-CMR @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CMR5-CNB-CTBA @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCNB_d*_i* @atom:*_b*_aCTBA_d*_i* - @angle:CMR5-CMB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMR5-CTBB-CTB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CMR-CTBB-CMR5 @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMR-CTBB-CTB @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CTBA-CM2R-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* - @angle:CTBA-CMB-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CTBA-CMDB-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* - @angle:CTBA-CMR-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMB-CMR5-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CTBB-CMR5-CTB @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CM2-CTB-CMR5 @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMR5-CTB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* - } # end of angles - - write_once("In Init") { - # Warning: This is a very generic "In Init" section, further - # modification prior to any simulation is extremely likely - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid sdk - pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 - special_bonds lj/coul 0.0 0.0 0.0 - } # end init - -} # SDK - diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt deleted file mode 100644 index eb2eed836d..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt +++ /dev/null @@ -1,84 +0,0 @@ -The files in this directory are used to create the "sdk.lt" file -(containing SDK force field parameters for moltemplate). -These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld. - -Conversion from EMC (.PRM) format to moltemplate (.LT) format was -done using the "emcprm2lt.py" script written by David Stelter. -Here is an example how to use the emcprm2lt.py script: - -emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units - -This will generate a file named "sdk.lt" which (in this example) -only includes the force field parameters for lipids and cholestrol. -Later you can define new molecules in moltemplate using: - -import "sdk.lt" -NewMolecule inherits SDK { - write("Data Atoms") {...atom coordinates and types go here...} - write("Data Bond List") {...list of bonds goes here...} -} - -This is only part of the SDK force field and is to be used for lipids -and cholesterol only. Lipid parameters were taken from: - -Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 -http://dx.doi.org/10.1021/jp9107206 - -Cholesterol parameters were taken from: -MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 -http://dx.doi.org/10.1063/1.4937153 - -You can define lipids with any topology built using the following types: - -Name Structure Charge -NC -CH2CH2-N-(CH3)3 +1 -NH -CH2CH2-NH3 +1 -PH -PO4- -1 -PHE -PO4- (PE lipid) -1 -GL -CH2CH-CH2- -EST1 -CH2CO2- -EST2 -H2CO2- -CMD2 -HC=CH- (cis) -CM -CH2CH2CH2- -CT CH3CH2CH2- -CT2 CH3CH2- -W (H2O)3 - -This coarse-grainng allows for design of a wide variety of lipids. - -The following types are defined specifically for cholesterol: - -Name Structure Location -C2T -CH-(CH3)2 Tail -CM2 -CH2-CH2- Tail -CM2R -CH2-CH2- Ring A -CMDB -CH2-C=CH- Ring A/B -CMB -CH2-CH-CH- Ring B/C -CMR -CH-CH2-CH2- Ring B/C -CMR5 -CH2-CH2-CH- Ring D -CTB -CH2-CH-CH3- Tail -CTBA -C-CH3 Ring A/B -CTBB -C-CH3 Ring C/D -OAB -CH-OH Ring A - -See the provided reference for details on the CG cholesterol topology. -A 5.0-10.0 timestep is used when using cholesterol. - -Several limiations, due to missing parameters: --use of cholesterol with type "NH" is not possible. --use of cholesterol with type "PHE" is not possible. - ----- Credits: ---- - -emcprm2lt.py was written by David Stelter -EMC was written by Pieter J. in 't Veld -SDK was created by Shinoda, DeVane, Klein, J.Phys.Chem.B, Vol. 114, No. 20, 2010 - ----- additional citation request ---- - -Since we borrowed force field parameters from files distributed with EMC, -if you use files generated by "emcprm2lt.py", please also cite the EMC paper: -P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 - - - diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt deleted file mode 100644 index de10509439..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt +++ /dev/null @@ -1,221 +0,0 @@ -# Autogenerated by EMC 2 LT tool v0.2 on 2017-02-27 -# -# ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=harmonic sdk_lipids.prm --name=SDK_lipidONLY -# -# Adapted from EMC by Pieter J. in 't Veld -# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 - -SDK { - write_once("Data Masses") { - @atom:CM 42.080400 # CM - @atom:CMD2 26.037800 # CMD2 - @atom:CT 43.088300 # CT - @atom:CT2 29.061500 # CT2 - @atom:EST1 58.036600 # EST1 - @atom:EST2 58.036600 # EST2 - @atom:GL 41.072500 # GL - @atom:NC 87.164400 # NC - @atom:NH 44.076100 # NH - @atom:PH 94.971600 # PH - @atom:PHE 94.971600 # PHE - @atom:W 54.045600 # W - } # end of atom masses - - # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- - replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM} - replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2} - replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT} - replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2} - replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1} - replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2} - replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL} - replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC} - replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH} - replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH} - replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE} - replace{ @atom:W @atom:W_bW_aW_dW_iW} - # END EQUIVALENCE - - write_once("In Settings") { - # ----- Non-Bonded interactions ----- - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2 - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W - pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE - pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W - pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W - } # end of nonbonded parameters - - write_once("In Settings") { - # ----- Bonds ----- - bond_coeff @bond:CM-CM harmonic 3.080000 3.640000 - bond_coeff @bond:CM-CMD2 harmonic 4.000000 3.030000 - bond_coeff @bond:CM-CT harmonic 3.080000 3.650000 - bond_coeff @bond:CM-CT2 harmonic 4.500000 3.130000 - bond_coeff @bond:CM-EST1 harmonic 2.350000 3.550000 - bond_coeff @bond:CM-EST2 harmonic 2.550000 3.610000 - bond_coeff @bond:CM-PHE harmonic 6.000000 3.690000 - bond_coeff @bond:CM-SO4 harmonic 5.500000 3.630000 - bond_coeff @bond:CMD2-CT harmonic 4.000000 3.090000 - bond_coeff @bond:CMD2-CT2 harmonic 30.000000 2.540000 - bond_coeff @bond:CT-CT harmonic 3.477500 3.710000 - bond_coeff @bond:EST1-GL harmonic 15.000000 2.880000 - bond_coeff @bond:EST2-GL harmonic 4.200000 3.480000 - bond_coeff @bond:GL-PHE harmonic 4.450000 3.520000 - bond_coeff @bond:NC-PHE harmonic 2.400000 4.250000 - bond_coeff @bond:NH-PHE harmonic 4.700000 3.600000 - bond_coeff @bond:PHE1-PHE2 harmonic 1.250000 150.000000 - } - - write_once("Data Bonds By Type") { - @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* - @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i* - @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i* - @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i* - @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i* - @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i* - @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i* - @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i* - @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i* - @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i* - } # end of bonds - - write_once("In Settings") { - # ----- Angles ----- - angle_coeff @angle:CM-CM-CM harmonic 1.190000 173.000000 - angle_coeff @angle:CM-CM-CMD2 harmonic 1.900000 161.000000 - angle_coeff @angle:CM-CM-CT harmonic 1.190000 175.000000 - angle_coeff @angle:CM-CM-CT2 harmonic 1.600000 172.000000 - angle_coeff @angle:CM-CM-EST1 harmonic 1.000000 178.000000 - angle_coeff @angle:CM-CM-EST2 harmonic 1.000000 178.000000 - angle_coeff @angle:CM-CM-PHE harmonic 1.100000 178.000000 - angle_coeff @angle:CM-CMD2-CM harmonic 6.000000 110.000000 - angle_coeff @angle:CM-EST1-GL harmonic 0.800000 168.000000 - angle_coeff @angle:CM-EST2-GL harmonic 0.800000 172.000000 - angle_coeff @angle:CM-PHE-NC harmonic 3.300000 112.000000 - angle_coeff @angle:CT-CM-CT harmonic 1.093000 175.500000 - angle_coeff @angle:CT-CM-CT2 harmonic 1.600000 172.000000 - angle_coeff @angle:CT-CMD2-CT harmonic 7.700000 116.000000 - angle_coeff @angle:CT2-CM-CT2 harmonic 1.700000 173.000000 - angle_coeff @angle:CT2-CMD2-CT2 harmonic 12.000000 110.000000 - angle_coeff @angle:EST1-GL-EST2 harmonic 1.000000 95.000000 - angle_coeff @angle:EST1-GL-PHE harmonic 1.400000 124.000000 - angle_coeff @angle:EST2-GL-PHE harmonic 2.000000 138.000000 - angle_coeff @angle:GL-PHE-NC harmonic 3.100000 112.000000 - angle_coeff @angle:GL-PHE-NH harmonic 4.000000 102.000000 - } - - write_once("Data Angles By Type") { - @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* - @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* - @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* - @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* - @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i* - @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* - @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* - @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* - @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i* - @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* - @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i* - } # end of angles - - write_once("In Init") { - # Warning: This is a very generic "In Init" section, further - # modification prior to any simulation is extremely likely - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 - special_bonds lj/coul 0.0 0.0 0.0 - } # end init -} # SDK diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm deleted file mode 100644 index 8bf9cf5caa..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm +++ /dev/null @@ -1,233 +0,0 @@ -# -# SDK interaction parameters using sdk.92172.tmp -# converted on Feb 28, 2017 by David Stelter -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME SDK -FFTYPE COARSE -VERSION 1.0 -CREATED Feb 2017 -LENGTH ANGSTROM -ENERGY KCAL/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 9 -CUTOFF 12 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Literature references - -ITEM REFERENCES - -# year volume page journal - -2015 143 243144 J. Phys. Chem. B - -ITEM END - -# Masses - -ITEM MASS - -# type mass ncons charge -C2T 43.09 0 0 -CM2 28.05 0 0 -CM2R 28.05 0 0 -CMDB 39.06 0 0 -CMB 40.06 0 0 -CMR 41.07 0 0 -CMR5 41.07 0 0 -CTB 42.08 0 0 -CTBA 27.05 0 0 -CTBB 27.05 0 0 -OAB 30.03 0 0 - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper -C2T C2T C2T C2T C2T C2T -CM2 CM2 CM2 CM2 CM2 CM2 -CM2R CM2R CM2R CM2R CM2R CM2R -CMDB CMDB CMDB CMDB CMDB CMDB -CMB CMB CMB CMB CMB CMB -CMR CMR CMR CMR CMR CMR -CMR5 CMR5 CMR5 CMR5 CMR5 CMR5 -CTB CTB CTB CTB CTB CTB -CTBA CTBA CTBA CTBA CTBA CTBA -CTBB CTBB CTBB CTBB CTBB CTBB -OAB OAB OAB OAB OAB OAB - -ITEM END - -# Nonbonded parameters - -ITEM NONBOND - -# type1 type2 sigma epsilon m n -C2T NC 5.1675 0.42 9 6 -CMR5 CT 4.5455 0.444 9 6 -C2T CTBA 4.7677 0.252 9 6 -CT CTB 4.585 0.469 9 6 -C2T CMR 4.7714 0.331 9 6 -CT CTBA 4.403 0.383 9 6 -C2T CTBB 4.7677 0.252 9 6 -CT CTBB 4.403 0.383 9 6 -C2T GL 4.5455 0.444 9 6 -CT OAB 4.033 0.437 9 6 -C2T CM2R 4.6101 0.254 9 6 -CT2 CTB 4.403 0.383 9 6 -C2T CMD2 4.295 0.33 9 6 -CT2 CTBA 4.221 0.312 9 6 -C2T CMR5 4.7714 0.331 9 6 -CT2 CTBB 4.221 0.312 9 6 -C2T W 4.478 0.36 12 4 -CT2 OAB 3.9505 0.415 9 6 -C2T C2T 4.8115 0.4 9 6 -CTB CTB 5.0155 0.269 9 6 -C2T OAB 4.033 0.437 9 6 -CTB EST1 4.4425 0.47 9 6 -C2T PH 4.9925 0.32 9 6 -CTB EST2 4.4425 0.47 9 6 -C2T CMDB 4.8941 0.354 9 6 -CTB NC 5.1675 0.42 9 6 -C2T CT2 4.5272 0.297 9 6 -CTB CTBA 4.4648 0.265 9 6 -C2T CM2 4.588 0.291 9 6 -CTB CTBB 4.4648 0.265 9 6 -C2T CM 4.5455 0.391 9 6 -CTB GL 4.5455 0.444 9 6 -C2T CT 4.8601 0.409 9 6 -CTB W 4.478 0.36 12 4 -C2T CTB 4.9109 0.283 9 6 -CTB OAB 4.033 0.437 9 6 -C2T CMB 4.6564 0.31 9 6 -CTB PH 4.9925 0.32 9 6 -C2T EST1 4.4425 0.47 9 6 -CTBA NC 4.9855 0.32 9 6 -C2T EST2 4.4425 0.47 9 6 -CTBA EST1 4.2605 0.39 9 6 -CM CMR 4.506 0.42 9 6 -CTBA EST2 4.2605 0.39 9 6 -CM CM2R 4.4342 0.39 9 6 -CTBA W 4.296 0.29 12 4 -CM CMR5 4.506 0.42 9 6 -CTBA GL 4.3635 0.362 9 6 -CM OAB 4.093 0.561 9 6 -CTBA CTBA 4.461 0.265 9 6 -CM CMDB 4.379 0.362 9 6 -CTBA CTBB 4.461 0.265 9 6 -CM CM2 4.4619 0.336 9 6 -CTBA PH 4.8105 0.28 9 6 -CM CTB 4.5455 0.444 9 6 -CTBA OAB 3.84 0.38 9 6 -CM CMB 4.506 0.42 9 6 -CTBB W 4.296 0.29 12 4 -CM CTBA 4.3635 0.362 9 6 -CTBB NC 4.9855 0.32 9 6 -CM CTBB 4.3635 0.362 9 6 -CTBB GL 4.3635 0.362 9 6 -CM2 PH 4.9368 0.248 9 6 -CTBB EST1 4.2605 0.39 9 6 -CM2 OAB 4.0669 0.413 9 6 -CTBB EST2 4.2605 0.39 9 6 -CM2 CM2R 4.4403 0.237 9 6 -CTBB PH 4.8105 0.28 9 6 -CM2 CMD2 4.2313 0.248 9 6 -CTBB OAB 3.84 0.38 9 6 -CM2 CMR5 4.4846 0.333 9 6 -CTBB CTBB 4.461 0.265 9 6 -CM2 CT2 4.3199 0.228 9 6 -EST1 OAB 3.99 1.1 9 6 -CM2 CM2 4.461 0.265 9 6 -EST2 OAB 3.99 1.1 9 6 -CM2 CMDB 4.3697 0.267 9 6 -GL OAB 4.093 0.669 9 6 -CM2 CT 4.4546 0.301 9 6 -NC OAB 3.9319 0.637 9 6 -CM2 CTB 4.5246 0.353 9 6 -OAB W 4.0255 1.026 9 6 -CM2 CMB 4.4846 0.333 9 6 -OAB PH 3.6166 0.928 9 6 -CM2 NC 5.1138 0.306 9 6 -OAB OAB 3.68 0.58 9 6 -CM2 EST1 4.3805 0.366 9 6 -CM2 EST2 4.3805 0.366 9 6 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 -C2T CM2 55 2.5 -CM2 CTB 42.5 2.9 -CM2R CTBA 45 2.4 -CM2R OAB 50 2.6 -CMB CMDB 75 3.5 -CMB CMR5 50 3.0 -CMB CTBA 35 3.4 -CMB CTBB 50 3.0 -CMDB CTBA 40 2.5 -CMDB OAB 55 3.1 -CMR5 CTBB 60 2.3 -CMR CTBA 50 3.0 -CMR CTBB 55 2.5 -CTB CTBB 22.5 3.4 -CMR5 CTB 35 3.1 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 type -C2T CM2 CTB 8 160.0 sdk -CM2 CTB CTBB 4 130.0 sdk -CM2R CTBA CMB 40 112.5 harmonic -CM2R CTBA CMDB 22.5 75.9 harmonic -CM2R CTBA CMR 35 98.7 harmonic -CM2R OAB CMDB 40 63.9 harmonic -CMB CMDB CTBA 45 68.6 harmonic -CMB CMDB OAB 65 146.6 harmonic -CMB CMR5 CTBB 35 67.8 harmonic -CMB CTBA CMDB 25 68.9 harmonic -CMB CTBA CMR 75 47.8 harmonic -CMB CTBB CMR5 25 68.2 harmonic -CMB CTBB CMR 50 56.3 harmonic -CMB CTBB CTB 35 120.7 sdk -CMDB CMB CMR5 150 175.6 harmonic -CMDB CMB CTBA 62.5 42.5 harmonic -CMDB CMB CTBB 25 134.2 harmonic -CMDB CTBA CMR 50 108.6 harmonic -CMR5 CNB CTBA 15 135.8 harmonic -CMR5 CMB CTBB 45 44.0 harmonic -CMR5 CTBB CTB 20 62.7 harmonic -CMR CTBB CMR5 75 107.0 harmonic -CMR CTBB CTB 37.5 110.1 sdk -CTBA CM2R OAB 25 107.4 harmonic -CTBA CMB CTBB 20 92.2 harmonic -CTBA CMDB OAB 20 91.8 harmonic -CTBA CMR CTBB 15 115.0 harmonic -CMB CMR5 CTB 88 131.7 harmonic -CTBB CMR5 CTB 20 77.4 harmonic -CM2 CTB CMR5 20 118.0 sdk -CMR5 CTB CTBB 62.5 39.7 harmonic - -ITEM END - diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm deleted file mode 100644 index 2bf0769c6d..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm +++ /dev/null @@ -1,222 +0,0 @@ -# -# SDK interaction parameters using sdk.92172.tmp -# converted by sdk.pl v1.0, August 31, 2014 by Pieter J. in 't Veld -# to be used in conjuction with EMC v9.3.7 or higher -# - -# Force field definition - -ITEM DEFINE - -FFNAME SDK -FFTYPE COARSE -VERSION 1.0 -CREATED Oct 2014 -LENGTH ANGSTROM -ENERGY KCAL/MOL -DENSITY G/CC -MIX NONE -NBONDED 1 -INNER 9 -CUTOFF 12 -PAIR14 OFF -ANGLE WARN -TORSION IGNORE - -ITEM END - -# Literature references - -ITEM REFERENCES - -# year volume page journal - -2010 114 6836 [4] J. Phys. Chem. B - -ITEM END - -# Masses - -ITEM MASS - -# type mass ncons charge cite comment - -CM 42.0804 2 0 1 >CCC< -CMD2 26.0378 2 0 4 >\C=C/< -CT 43.0883 1 0 1 CCC< -CT2 29.0615 1 0 1 CC< -EST1 58.0366 2 0 4 >CC(=O)O< -EST2 58.0366 2 0 4 >CC(=O)O< -GL 41.0725 3 0 4 >CCCCN(C)(C)C -NH 44.0761 1 1 4 >CCN -PH 94.9716 2 -1 4 >OP(O)(O)O< -PHE 94.9716 2 -1 4 >OP(O)(O)O< -W 54.0456 0 0 1 O.O.O - -ITEM END - -# Typing equivalences - -ITEM EQUIVALENCE - -# type pair bond angle torsion improper - -CM CM CM CM CM CM -CMD2 CMD2 CMD2 CMD2 CMD2 CMD2 -CT CT CT CT CT CT -CT2 CT2 CT2 CT2 CT2 CT2 -EST1 EST1 EST1 EST1 EST1 EST1 -EST2 EST2 EST2 EST2 EST2 EST2 -GL GL GL GL GL GL -NC NC NC NC NC NC -NH NH NH NH NH NH -PH PH PH PH PH PH -PHE PHE PHE PHE PHE PHE -W W W W W W - -ITEM END - -# Nonbonded parameters - -ITEM NONBOND - -# type1 type2 sigma epsilon m n - -CM CM 4.506 0.42 9 6 -CM CMD2 4.2555 0.312 9 6 -CM CT 4.5455 0.444 9 6 -CM CT2 4.3635 0.362 9 6 -CM EST1 4.403 0.47 9 6 -CM EST2 4.403 0.47 9 6 -CM GL 4.506 0.42 9 6 -CM NC 5.128 0.4 9 6 -CM NH 4.553 0.33 9 6 -CM PH 4.953 0.3 9 6 -CM PHE 4.953 0.3 9 6 -CM W 4.4385 0.34 12 4 -CMD2 CMD2 4.005 0.232 9 6 -CMD2 CT 4.295 0.33 9 6 -CMD2 CT2 4.113 0.269 9 6 -CMD2 EST1 4.005 0.44 9 6 -CMD2 EST2 4.005 0.44 9 6 -CMD2 GL 4.2555 0.312 9 6 -CMD2 NC 4.8775 0.35 9 6 -CMD2 NH 4.3025 0.3 9 6 -CMD2 PH 4.7025 0.3 9 6 -CMD2 PHE 4.7025 0.3 9 6 -CMD2 W 4.188 0.27 12 4 -CT CT 4.585 0.469 9 6 -CT CT2 4.403 0.383 9 6 -CT EST1 4.4425 0.47 9 6 -CT EST2 4.4425 0.47 9 6 -CT GL 4.5455 0.444 9 6 -CT NC 5.1675 0.42 9 6 -CT NH 4.925 0.34 9 6 -CT PH 4.9925 0.32 9 6 -CT PHE 4.9925 0.32 9 6 -CT W 4.478 0.36 12 4 -CT2 CT2 4.221 0.312 9 6 -CT2 EST1 4.2605 0.39 9 6 -CT2 EST2 4.2605 0.39 9 6 -CT2 GL 4.365 0.362 9 6 -CT2 NC 4.9855 0.32 9 6 -CT2 NH 4.4105 0.32 9 6 -CT2 PH 4.8105 0.28 9 6 -CT2 PHE 4.8105 0.28 9 6 -CT2 W 4.296 0.29 12 4 -EST1 EST1 4.3 0.495 9 6 -EST1 EST2 4.3 0.495 9 6 -EST1 GL 4.403 0.47 9 6 -EST1 NC 4.475 0.75 9 6 -EST1 NH 4.11 0.85 9 6 -EST1 PH 4.55 0.5 9 6 -EST1 PHE 4.55 0.5 9 6 -EST1 W 4.29 0.82 12 4 -EST2 EST2 4.3 0.495 9 6 -EST2 GL 4.403 0.47 9 6 -EST2 NC 4.475 0.75 9 6 -EST2 NH 4.11 0.85 9 6 -EST2 PH 4.55 0.5 9 6 -EST2 PHE 4.55 0.5 9 6 -EST2 W 4.29 0.82 12 4 -GL GL 4.506 0.42 9 6 -GL NC 4.62 0.65 9 6 -GL NH 4.19 0.75 9 6 -GL PH 4.75 0.3 9 6 -GL PHE 4.75 0.3 9 6 -GL W 4.4385 0.64 12 4 -NC NC 5.75 0.7 9 6 -NC NH 5.175 0.88 9 6 -NC PH 4.2 1.15 9 6 -NC PHE 4.2 1.15 9 6 -NC W 4.61 0.9 12 4 -NH NH 4.6 1.1 9 6 -NH PH 3.8 1.2 9 6 -NH PHE 3.8 1.2 9 6 -NH W 3.95 0.8 12 4 -PH PH 5.4 1.4 9 6 -PH PHE 5 1.4 9 6 -PH W 4.03 1 12 4 -PHE PHE 4.6 1.4 9 6 -PHE W 4.03 1 12 4 -W W 4.371 0.895 12 4 - -ITEM END - -# Bond parameters - -ITEM BOND - -# type1 type2 k l0 - -CM CM 6.16 3.64 -CM CMD2 8 3.03 -CM CT 6.16 3.65 -CM CT2 9 3.13 -CM EST1 4.7 3.55 -CM EST2 5.1 3.61 -CM PHE 12 3.69 -CM SO4 11 3.63 -CMD2 CT 8 3.09 -CMD2 CT2 60 2.54 -CT CT 6.955 3.71 -EST1 GL 30 2.88 -EST2 GL 8.4 3.48 -GL PHE 8.9 3.52 -NC PHE 4.8 4.25 -NH PHE 9.4 3.6 -PHE1 PHE2 2.5 150 - -ITEM END - -# Angle parameters - -ITEM ANGLE - -# type1 type2 type3 k theta0 - -CM CM CM 1.19 173 -CM CM CMD2 1.9 161 -CM CM CT 1.19 175 -CM CM CT2 1.6 172 -CM CM EST1 1 178 -CM CM EST2 1 178 -CM CM PHE 1.1 178 -CM CMD2 CM 6 110 -CM EST1 GL 0.8 168 -CM EST2 GL 0.8 172 -CM PHE NC 3.3 112 -CT CM CT 1.093 175.5 -CT CM CT2 1.6 172 -CT CMD2 CT 7.7 116 -CT2 CM CT2 1.7 173 -CT2 CMD2 CT2 12 110 -EST1 GL EST2 1 95 -EST1 GL PHE 1.4 124 -EST2 GL PHE 2 138 -GL PHE NC 3.1 112 -GL PHE NH 4 102 - -ITEM END - diff --git a/tools/moltemplate/moltemplate/force_fields/spce.lt b/tools/moltemplate/moltemplate/force_fields/spce.lt deleted file mode 100644 index 1f0f0f61b5..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt deleted file mode 100644 index e67b228e9e..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt +++ /dev/null @@ -1,81 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 16 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 7.832 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect16 { - - # Create a 3-dimensional array of 16 water molecules - - wat = new SPCE[4][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 3.545 1.970 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.371 1.711 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 2.611 3.291 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 1.305 0.390 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 5.221 0.390 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 4.287 1.711 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 2.611 4.070 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.972 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 3.545 5.391 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 0.371 5.651 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 4.287 5.651 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 5.221 6.972 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - } -} # SpceIceRect16 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt deleted file mode 100644 index 0a52d82981..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt +++ /dev/null @@ -1,129 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 32 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 15.663 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect32 { - - # Create a 3-dimensional array of 32 water molecules - - wat = new SPCE[4][4][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.291 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 1.305 0.390 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 3.545 1.970 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 0.371 1.711 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.287 1.711 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 5.221 0.390 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][2][0]/O $mol:wat[0][2][0] @atom:SPCE/O -0.8476 1.131 10.443 2.300 - $atom:wat[0][2][0]/H1 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 0.322 9.976 1.970 - $atom:wat[0][2][0]/H2 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 1.131 11.377 1.970 - $atom:wat[1][2][0]/O $mol:wat[1][2][0] @atom:SPCE/O -0.8476 3.391 9.137 1.381 - $atom:wat[1][2][0]/H1 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 2.582 9.604 1.711 - $atom:wat[1][2][0]/H2 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 3.391 8.203 1.711 - $atom:wat[2][2][0]/O $mol:wat[2][2][0] @atom:SPCE/O -0.8476 5.652 10.443 2.300 - $atom:wat[2][2][0]/H1 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 4.843 9.976 1.970 - $atom:wat[2][2][0]/H2 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 5.652 10.443 3.291 - $atom:wat[3][2][0]/O $mol:wat[3][2][0] @atom:SPCE/O -0.8476 7.912 9.137 1.381 - $atom:wat[3][2][0]/H1 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.103 9.604 1.711 - $atom:wat[3][2][0]/H2 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.912 9.137 0.390 - $atom:wat[0][3][0]/O $mol:wat[0][3][0] @atom:SPCE/O -0.8476 1.131 13.053 1.381 - $atom:wat[0][3][0]/H1 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.940 13.520 1.711 - $atom:wat[0][3][0]/H2 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.131 13.053 0.390 - $atom:wat[1][3][0]/O $mol:wat[1][3][0] @atom:SPCE/O -0.8476 3.391 14.358 2.300 - $atom:wat[1][3][0]/H1 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 4.200 13.891 1.970 - $atom:wat[1][3][0]/H2 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 3.391 15.292 1.970 - $atom:wat[2][3][0]/O $mol:wat[2][3][0] @atom:SPCE/O -0.8476 5.652 13.053 1.381 - $atom:wat[2][3][0]/H1 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 6.461 13.520 1.711 - $atom:wat[2][3][0]/H2 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 5.652 12.119 1.711 - $atom:wat[3][3][0]/O $mol:wat[3][3][0] @atom:SPCE/O -0.8476 7.912 14.358 2.300 - $atom:wat[3][3][0]/H1 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 8.721 13.891 1.970 - $atom:wat[3][3][0]/H2 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 7.912 14.358 3.291 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.545 5.391 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 0.371 5.651 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 2.611 4.070 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 1.305 6.972 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.972 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 4.287 5.651 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - $atom:wat[0][2][1]/O $mol:wat[0][2][1] @atom:SPCE/O -0.8476 1.131 10.443 5.061 - $atom:wat[0][2][1]/H1 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.940 9.976 5.391 - $atom:wat[0][2][1]/H2 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.131 10.443 4.070 - $atom:wat[1][2][1]/O $mol:wat[1][2][1] @atom:SPCE/O -0.8476 3.391 9.137 5.981 - $atom:wat[1][2][1]/H1 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 4.200 9.604 5.651 - $atom:wat[1][2][1]/H2 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 3.391 9.137 6.972 - $atom:wat[2][2][1]/O $mol:wat[2][2][1] @atom:SPCE/O -0.8476 5.652 10.443 5.061 - $atom:wat[2][2][1]/H1 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 6.461 9.976 5.391 - $atom:wat[2][2][1]/H2 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 5.652 11.377 5.391 - $atom:wat[3][2][1]/O $mol:wat[3][2][1] @atom:SPCE/O -0.8476 7.912 9.137 5.981 - $atom:wat[3][2][1]/H1 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 8.721 9.604 5.651 - $atom:wat[3][2][1]/H2 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 7.912 8.203 5.651 - $atom:wat[0][3][1]/O $mol:wat[0][3][1] @atom:SPCE/O -0.8476 1.131 13.053 5.981 - $atom:wat[0][3][1]/H1 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 0.322 13.520 5.651 - $atom:wat[0][3][1]/H2 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 1.131 12.119 5.651 - $atom:wat[1][3][1]/O $mol:wat[1][3][1] @atom:SPCE/O -0.8476 3.391 14.358 5.061 - $atom:wat[1][3][1]/H1 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 2.582 13.891 5.391 - $atom:wat[1][3][1]/H2 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 3.391 14.358 4.070 - $atom:wat[2][3][1]/O $mol:wat[2][3][1] @atom:SPCE/O -0.8476 5.652 13.053 5.981 - $atom:wat[2][3][1]/H1 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 4.843 13.520 5.651 - $atom:wat[2][3][1]/H2 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 5.652 13.053 6.972 - $atom:wat[3][3][1]/O $mol:wat[3][3][1] @atom:SPCE/O -0.8476 7.912 14.358 5.061 - $atom:wat[3][3][1]/H1 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.103 13.891 5.391 - $atom:wat[3][3][1]/H2 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.912 15.292 5.391 - } -} # SpceIceRect32 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt deleted file mode 100644 index ae5d22a77e..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt +++ /dev/null @@ -1,57 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 8 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 4.521 7.832 7.362 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect8 { - - # Create a 3-dimensional array of 8 water molecules - - wat = new SPCE[2][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.370 1.710 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.710 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.970 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.652 - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.289 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.320 2.143 1.971 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.143 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.546 5.391 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.286 1.710 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 0.320 5.688 1.710 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.970 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.940 5.688 5.652 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.289 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 2.582 6.058 1.971 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 4.200 6.058 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.462 5.391 - } -} # IceRect8 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt deleted file mode 100644 index 4a792691e2..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt +++ /dev/null @@ -1,119 +0,0 @@ -############################################################# -# WARNING: THIS FILE HAS NOT BEEN TESTED! -# (If you use this file in a simulation, please email me to let me know -# if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) -######################################################### -# There are two different versions of TIP3P: -# -# tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). -# tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model -# # which uses long-range coulombics -######################################################### - -# file "tip3p_1983.lt" -# -# H1 H2 -# \ / -# O -# -# I think this is the TIP3P water model used by CHARMM (and AMBER?). See: -# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) - - -TIP3P_1983 { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.834 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.417 0.756950327 0.00000 0.5858822766 - $atom:H2 $mol:. @atom:H 0.417 -0.756950327 0.00000 0.5858822766 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 450.0 0.9572 - angle_coeff @angle:HOH harmonic 55.0 104.52 - - ######################################################################### - #### There are two choices for for the O-O interactions - ######################################################################### - #### O-O nonbonded interactions - - # For the 1983 Jorgensen version of TIP3P use: - pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 - - # For the 2004 Price & Brooks version of TIP3P use: - #pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.102 3.188 - - ######################################################################### - #### There are three choices for for the O-H and H-H interactions - ######################################################################### - #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no - # mixed OH or HH interactions. For this behavior, uncomment these lines: - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000 - pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753 - ######################################################################### - #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter - #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753#arithmetic - ######################################################################### - #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, - #### If you want to use this, uncomment the following two lines: - #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric - ######################################################################### - - # Define a group for the tip3p water molecules: - group tip3p type @atom:O @atom:H - - # Optional: Constrain the angles and distances. - # (Most implementations use this, but it is optional.) - fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeTIP3P during minimization.) - } - - - write_once("In Init") { - # -- Default styles (for solo "TIP3P_1983" water) -- - units real - atom_style full - - # I'm not sure exactly which cutoffs distances are traditionally used in - # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM). - # (See the Price JCP 2004 paper for a review.) - # My first guess was this: - pair_style hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 - - # However, in the LAMMPS "peptide" example, they use these parameters: - # pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 - - bond_style hybrid harmonic - angle_style hybrid harmonic - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # "TIP3P_1983" water molecule type - - - - -# (note to self:) -# In the LAMMPS "peptide" example, these (nearly identical) parameters were used -# and they left the O-H parameters to be determined by the default mixing rules -#pair_style lj/charmm/coul/long 8.0 10.0 10.0 -#pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014 -#pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057 -#angle_style charmm -#angle_coeff @angle:HOH 55.0 104.52 0.0 0.0 diff --git a/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt deleted file mode 100644 index 1b89435be4..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt +++ /dev/null @@ -1,119 +0,0 @@ -############################################################# -# WARNING: THIS FILE HAS NOT BEEN TESTED! -# (If you use this file in a simulation, please email me to let me know -# if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) -######################################################### -# There are two different versions of TIP3P: -# -# tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). -# tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model -# # which uses long-range coulombics -######################################################### - -# file "tip3p_1983_charmm.lt" -# -# H1 H2 -# \ / -# O -# -# I think this is the TIP3P water model used by CHARMM (and AMBER?). See: -# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) - - -TIP3P_1983_CHARMM { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.834 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.417 0.756950327 0.00000 0.5858822766 - $atom:H2 $mol:. @atom:H 0.417 -0.756950327 0.00000 0.5858822766 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 450.0 0.9572 - angle_coeff @angle:HOH harmonic 55.0 104.52 - - ######################################################################### - #### There are two choices for for the O-O interactions - ######################################################################### - #### O-O nonbonded interactions - - # For the 1983 Jorgensen version of TIP3P use: - pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 - - # For the 2004 Price & Brooks version of TIP3P use: - #pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.102 3.188 - - ######################################################################### - #### There are three choices for for the O-H and H-H interactions - ######################################################################### - #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no - # mixed OH or HH interactions. For this behavior, uncomment these lines: - #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753 - ######################################################################### - #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 - pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic - ######################################################################### - #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, - #### If you want to use this, uncomment the following two lines: - #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric - ######################################################################### - - # Define a group for the tip3p water molecules: - group tip3p type @atom:O @atom:H - - # Optional: Constrain the angles and distances. - # (Most implementations use this, but it is optional.) - fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeTIP3P during minimization.) - } - - - write_once("In Init") { - # -- Default styles (for solo "TIP3P_1983_CHARMM" water) -- - units real - atom_style full - - # I'm not sure exactly which cutoffs distances are traditionally used in - # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM). - # (See the Price JCP 2004 paper for a review.) - # My first guess was this: - pair_style hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 - - # However, in the LAMMPS "peptide" example, they use these parameters: - # pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 - - bond_style hybrid harmonic - angle_style hybrid harmonic - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # "TIP3P_1983_CHARMM" water molecule type - - - - -# (note to self:) -# In the LAMMPS "peptide" example, these (nearly identical) parameters were used -# and they left the O-H parameters to be determined by the default mixing rules -#pair_style lj/charmm/coul/long 8.0 10.0 10.0 -#pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014 -#pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057 -#angle_style charmm -#angle_coeff @angle:HOH 55.0 104.52 0.0 0.0 diff --git a/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt deleted file mode 100644 index 0c8da1bc5b..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt +++ /dev/null @@ -1,107 +0,0 @@ -######################################################### -# WARNING: THIS FILE HAS NOT BEEN TESTED! -# (If you use this file in a simulation, please email me to let me know -# if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) -######################################################### -# There are two different versions of TIP3P: -# -# tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). -# tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model -# # which uses long-range coulombics -######################################################### - -# file "tip3p_2004.lt" -# -# H1 H2 -# \ / -# O -# -# I think this is the TIP3P water described in the paper by -# Daniel J. Price and Charles L. Brooks III -# J. Chem. Phys., 121(20): 10096 (2004) -# Specifically I think it refers to the "Model B" version of long-range TIP3P -# described in the 3rd-to-last column of "Table I", on p.10099. - -TIP3P_2004 { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.830 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.415 0.756950327 0.00000 0.5858822766 - $atom:H2 $mol:. @atom:H 0.415 -0.756950327 0.00000 0.5858822766 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 450.0 0.9572 - angle_coeff @angle:HOH harmonic 55.0 104.52 - - ######################################################################### - #### There are two choices for for the O-O interactions - ######################################################################### - #### O-O nonbonded interactions - - # For the 1983 Jorgensen version of TIP3P use: - #pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 - - # For the 2004 Price & Brooks version of TIP3P use: - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.102 3.188 - - ######################################################################### - #### There are three choices for for the O-H and H-H interactions - ######################################################################### - #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no - # mixed OH or HH interactions. For this behavior, uncomment these lines: - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.00 0.4000 - pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.00 1.7753 - ######################################################################### - #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter - #pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.0836 1.7753 #arithmetic - ######################################################################### - #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, - #### If you want to use this, uncomment the following two lines: - #pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.0836 1.1226 #geometric - ######################################################################### - - # Define a group for the tip3p water molecules: - group tip3p type @atom:O @atom:H - - # Optional: Constrain the angles and distances. - # (Most implementations use this, but it is optional.) - fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeTIP3P during minimization.) - } - - - write_once("In Init") { - # -- Default styles (for solo "TIP3P_2004" water) -- - units real - atom_style full - - pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5 - - # Note: in the LAMMPS "peptide" example, they use these parameters: - # pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 - - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # "TIP3P_2004" water molecule type - diff --git a/tools/moltemplate/moltemplate/force_fields/trappe1998.lt b/tools/moltemplate/moltemplate/force_fields/trappe1998.lt deleted file mode 100644 index 1227b2aeba..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/trappe1998.lt +++ /dev/null @@ -1,53 +0,0 @@ -# This file stores complete LAMMPS data for the TraPPE model of saturated -# hydrocarbon chains. In this "united-atom" model, each methyl group is -# represented by a single atom. Forces between "atoms" are taken from the -# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577) - -TraPPE { - - write_once("Data Masses") { - @atom:CH2 14.1707 - @atom:CH3 15.2507 - @atom:CH4 16.3307 - } - - write_once("Data Angles By Type") { - @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated - } - - write_once("Data Dihedrals By Type") { - @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated - } - - write_once("In Settings") { - pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95 - pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75 - pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73 - bond_coeff @bond:saturated harmonic 120.0 1.54 - angle_coeff @angle:backbone harmonic 62.0022 114 - dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0 - } - - # Optional: Create a group corresponding to atoms used by the TraPPE force- - # field. (This is useful if you mix force-fields together.) - - write_once("In Settings") { - group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4 - } - - write_once("In Init") { - # -- Default styles for "TraPPE" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid opls - improper_style none - pair_style hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 - } - -} # class TraPPE - diff --git a/tools/moltemplate/moltemplate/force_fields/watmw.lt b/tools/moltemplate/moltemplate/force_fields/watmw.lt deleted file mode 100644 index f4eedc4049..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/watmw.lt +++ /dev/null @@ -1,77 +0,0 @@ -# This file stores LAMMPS data for the "mW" water model. -# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016) -# -# In this model, each water molecule is represented by a single "mW" particle. -# These particles interact with their neighbors via 3-body Stillinger-Weber -# forces whose parameters are tuned to mimic directional hydrogen-bonding -# in liquid water (as well as hexagonal ice, type II ice, and -# low-density super-cooled liquid/amorphous water phases). - -#### -# -# NOTE: THIS FILE IS INTENDED FOR SIMULATIONS OF PURE WATER ONLY. -# IF YOU HAVE OTHER ATOMS IN YOUR SYSTEM (BESIDES WATER), -# YOU MUST REPLACE THIS LINE: -# -# pair_coeff * * sw system.in.sw mW -# -# WITH THIS LINE: -# -# pair_coeff * * sw system.in.sw mW NULL NULL NULL -# -# ...IN THE FILE BELOW. -# -# (Note:The number of "NULL" entries in the list should match the -# number of other atom types defined somewhere in your simulation. -# In the "3bodyWater+hydrocarbons_MW+TraPPE" example, there are 3 -# types of carbon defined in "trappe1998.lt", so "NULL" appears 3 times. -#### - - - - -WatMW { - write("Data Atoms") { - $atom:mW $mol:. @atom:mW 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:mW 18.02 - } - - write_once("system.in.sw") { - mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0 - } - - write_once("In Init") { - # -- Default styles for "WatMW" -- - units real - pair_style sw - } - - write_once("In Settings") { - # --Now indicate which atom type(s) are simulated using the "sw" pair style - # -- In this case only one of the atom types is used (the mW water "atom"). - - pair_coeff * * sw system.in.sw mW # SEE COMMENT ABOVE - - # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so - # -- the atoms are identified by order in the list, not by name. (The "mW" - # -- refers to to an identifier in the system.in.sw file, not watmw.lt.) - # -- This command says that the first atom type corresponds to the "mW" - # -- atom in system.in.sw, and to ignore the remaining three atom types - # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt. - # -- We don't want to use the "sw" force field for interactions involving - # -- these atom types, so we put "NULL" there.) - # -- Note: For this to work, you should probably run moltemplate this way: - # -- moltemplate.sh -a "@atom:WatMW/mW 1" system.lt - # -- This assigns the atom type named @atom:WatMW/mW to 1 (the first atom) - } - - # -- optional -- - - write_once("In Settings") { - group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group) - } - -} # WatMW diff --git a/tools/moltemplate/moltemplate/genpoly_lt.py b/tools/moltemplate/moltemplate/genpoly_lt.py deleted file mode 100755 index 9d8ec84608..0000000000 --- a/tools/moltemplate/moltemplate/genpoly_lt.py +++ /dev/null @@ -1,746 +0,0 @@ -#!/usr/bin/env python - -""" - Generate a moltemplate (.lt) file containing a definition of a polymer - molecule whose monomers are located at the positions specified in - "coords.raw" (a 3-column text file). Monomers will be rotated so - that they point in the direction connecting neighbors (r[i+1]-r[i]) - The user can specify the subunits to use when building the polymer, - the atoms to to build bonds (and angles, and dihedrals) between monomers - and the helical pitch of the polymer. The output of this program is - a text file in moltemplate (.lt) format containing the sequence of - moltemplate commands needed to build this polymer molecule(s). (One must - then run moltemplate on this file to build the LAMMPS simulation files.) - Multiple Polymers: - To make it easier to create polymer melts, multiple polymers can be created - from coordinates in the same file by using the "-cuts" command line argument. - Encapsulation: - If the "-polymer-name PolyName" command line option is given, then these - moltemplate commands will be nested within the definition of a moltemplate - object (named "PolyName", in this example. Later in your moltemplate files, - you must remember to instantiate a copy of this moltemplate object using - a command like "polymer = new PolyName" Atoms within this object will - share the same molecule-ID number.) If multiple polymers are requested, then - each of them will have their own polymer object. - -""" - - -g_usage_msg = """ -Usage: - - genpoly_lt.py \\ - [-bond btype a1 a2] \\ - [-helix deltaphi] \\ - [-axis x,y,z] \\ - [-circular yes/no/connected] \\ - [-dir-indices ia ib] \\ - [-angle atype a1 a2 a3 i1 i2 i3] \\ - [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \\ - [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \\ - [-monomer-name mname] \\ - [-sequence sequence.txt] \\ - [-polymer-name pname] \\ - [-inherits ForceFieldObject] \\ - [-header "import \"monomer.lt\""] \\ - [-cuts cuts.txt] \\ - [-box paddingX,paddingY,paddingZ] \\ - < coords.raw > polymer.lt - -""" - - -import sys -import random -from math import * - - -class InputError(Exception): - """ A generic exception object containing a string for error reporting. - (Raising this exception implies that the caller has provided - a faulty input file or argument.) - - """ - - def __init__(self, err_msg): - self.err_msg = err_msg - - def __str__(self): - return self.err_msg - - def __repr__(self): - return str(self) - - -class GPSettings(object): - - def __init__(self): - self.direction_orig = [1.0, 0.0, 0.0] - self.is_circular = False - self.connect_ends = False - self.delta_phi = 0.0 - self.header = 'import \"forcefield.lt\"' - self.name_monomer = 'Monomer' - self.name_polymer = '' - self.inherits = '' - self.name_sequence = [] - self.dir_index_offsets = (-1,1) - self.cuts = [] - self.box_padding = None - self.bonds_name = [] - self.bonds_type = [] - self.bonds_atoms = [] - self.bonds_index_offsets = [] - self.angles_name = [] - self.angles_type = [] - self.angles_atoms = [] - self.angles_index_offsets = [] - self.dihedrals_name = [] - self.dihedrals_type = [] - self.dihedrals_atoms = [] - self.dihedrals_index_offsets = [] - self.impropers_name = [] - self.impropers_type = [] - self.impropers_atoms = [] - self.impropers_index_offsets = [] - - def ParseArgs(self, argv): - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if argv[i].lower() == '-bond': - if i + 3 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by 4 strings.\n') - # self.bonds_name.append(argv[i+1]) - self.bonds_type.append(argv[i + 1]) - self.bonds_atoms.append((argv[i + 2], - argv[i + 3])) - self.bonds_index_offsets.append((0, 1)) - del(argv[i:i + 4]) - elif argv[i].lower() == '-angle': - if i + 7 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by 5 strings and 3 integers.\n') - # self.angles_name.append(argv[i+1]) - self.angles_type.append(argv[i + 1]) - self.angles_atoms.append((argv[i + 2], - argv[i + 3], - argv[i + 4])) - self.angles_index_offsets.append((int(argv[i + 5]), - int(argv[i + 6]), - int(argv[i + 7]))) - if ((self.angles_index_offsets[-1][0] < 0) or - (self.angles_index_offsets[-1][1] < 0) or - (self.angles_index_offsets[-1][2] < 0)): - raise InputError( - 'Error: ' + argv[i] + ' indices (i1 i2 i3) must be >= 0\n') - del(argv[i:i + 8]) - elif argv[i].lower() == '-dihedral': - if i + 9 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by 6 strings and 4 integers.\n') - # self.dihedrals_name.append(argv[i+1]) - self.dihedrals_type.append(argv[i + 1]) - self.dihedrals_atoms.append((argv[i + 2], - argv[i + 3], - argv[i + 4], - argv[i + 5])) - self.dihedrals_index_offsets.append((int(argv[i + 6]), - int(argv[i + 7]), - int(argv[i + 8]), - int(argv[i + 9]))) - if ((self.dihedrals_index_offsets[-1][0] < 0) or - (self.dihedrals_index_offsets[-1][1] < 0) or - (self.dihedrals_index_offsets[-1][2] < 0) or - (self.dihedrals_index_offsets[-1][3] < 0)): - raise InputError( - 'Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n') - del(argv[i:i + 10]) - elif argv[i].lower() == '-improper': - if i + 9 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by 6 strings and 4 integers.\n') - # self.impropers_name.append(argv[i+1]) - self.impropers_type.append(argv[i + 1]) - self.impropers_atoms.append((argv[i + 2], - argv[i + 3], - argv[i + 4], - argv[i + 5])) - self.impropers_index_offsets.append((int(argv[i + 6]), - int(argv[i + 7]), - int(argv[i + 8]), - int(argv[i + 9]))) - if ((self.impropers_index_offsets[-1][0] < 0) or - (self.impropers_index_offsets[-1][1] < 0) or - (self.impropers_index_offsets[-1][2] < 0) or - (self.impropers_index_offsets[-1][3] < 0)): - raise InputError( - 'Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n') - del(argv[i:i + 10]) - elif (argv[i].lower() == '-monomer-name'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a string\n') - self.name_monomer = argv[i + 1] - del(argv[i:i + 2]) - elif (argv[i].lower() == '-sequence'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - try: - f = open(argv[i + 1], "r") - except IOError: - raise InputError( - 'Error: file ' + argv[i + 1] + ' could not be opened for reading\n') - self.name_sequence = [] - for line_orig in f: - line = line_orig.strip() - ic = line.find('#') - if ic != -1: - line = line[:ic] - else: - line = line.strip() - if len(line) > 0: - self.name_sequence.append(line) - del(argv[i:i + 2]) - elif (argv[i].lower() == '-cuts'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a file name\n') - try: - f = open(argv[i + 1], "r") - except IOError: - raise InputError( - 'Error: file ' + argv[i + 1] + ' could not be opened for reading\n') - self.name_sequence = [] - for line_orig in f: - line = line_orig.strip() - ic = line.find('#') - if ic != -1: - line = line[:ic] - else: - line = line.strip() - if len(line) > 0: - try: - self.cuts.append(int(line)) - except ValueError: - raise InputError( - 'Error: file ' + argv[i + 1] + ' should contain only nonnegative integers.\n') - del(argv[i:i + 2]) - elif (argv[i].lower() == '-polymer-name'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a string\n') - self.name_polymer = argv[i + 1] - del(argv[i:i + 2]) - elif (argv[i].lower() == '-inherits'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a string\n') - self.inherits = argv[i + 1] - if self.inherits.find('inherits ') == 0: - self.inherits = ' ' + self.inherits - else: - self.inherits = ' inherits ' + self.inherits - if self.name_polymer == '': - self.name_polymer = 'Polymer' # supply a default name - del(argv[i:i + 2]) - elif (argv[i].lower() == '-header'): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a string (usually in quotes)\n') - self.header = argv[i + 1] - del(argv[i:i + 2]) - elif argv[i].lower() == '-axis': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed ' + - 'by 3 numbers separated by commas (no spaces)\n') - self.direction_orig = list(map(float, argv[i + 1].split(','))) - del(argv[i:i + 2]) - elif argv[i].lower() == '-circular': - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by an argument\n' + - ' ("yes", "no", or "connected")\n') - if argv[i + 1].lower() == 'yes': - self.connect_ends = True - self.is_circular = True - elif argv[i + 1].lower() == 'connected': - self.connect_ends = True - self.is_circular = False - elif argv[i + 1].lower() == 'no': - self.connect_ends = False - self.is_circular = False - else: - raise InputError('Error: ' + argv[i] + ' flag should be followed by an argument\n' + - ' ("yes", "no", or "connected")\n') - del(argv[i:i + 2]) - elif argv[i].lower() == '-helix': - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a number (angle in degrees)\n') - self.delta_phi = float(argv[i + 1]) - del(argv[i:i + 2]) - elif (argv[i].lower() == '-dir-indices'): - if i + 2 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by two integers\n') - self.dir_index_offsets = (int(argv[i + 1]), int(argv[i + 2])) - if self.dir_index_offsets[0] == self.dir_index_offsets[1]: - raise InputError( - 'Error: The two numbers following ' + argv[i] + ' must not be equal.\n') - del(argv[i:i + 3]) - elif (argv[i].lower() == '-box'): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed ' + - 'by 3 numbers separated by commas (no spaces)\n') - self.box_padding = list(map(float, argv[i + 1].split(','))) - if len(self.box_padding) == 1: - self.box_padding = self.box_padding * 3 - del(argv[i:i + 2]) - - # elif ((argv[i][0] == '-') and (__name__ == '__main__')): - # - # raise InputError('Error('+g_program_name+'):\n'+\ - # 'Unrecogized command line argument \"'+argv[i]+\ - # '\"\n\n'+\ - # __doc__) - else: - i += 1 - - for b in range(0, len(self.bonds_type)): - if len(self.bonds_type) > 1: - self.bonds_name.append('genpoly' + str(b + 1) + '_') - else: - self.bonds_name.append('genpoly') - for b in range(0, len(self.angles_type)): - if len(self.angles_type) > 1: - self.angles_name.append('genpoly' + str(b + 1) + '_') - else: - self.angles_name.append('genpoly') - for b in range(0, len(self.dihedrals_type)): - if len(self.dihedrals_type) > 1: - self.dihedrals_name.append('genpoly' + str(b + 1) + '_') - else: - self.dihedrals_name.append('genpoly') - for b in range(0, len(self.impropers_type)): - if len(self.impropers_type) > 1: - self.impropers_name.append('genpoly' + str(b + 1) + '_') - else: - self.impropers_name.append('genpoly') - - -class WrapPeriodic(object): - """ Wrap() calculates the remainder of i % N. - It turns out to be convenient to do this multiple times and later - query whether i/N != 0 in any of them once (by checking bounds_err). - - """ - bounds_err = False - - @classmethod - def Wrap(obj, i, N): - if i // N != 0: - obj.bounds_err = True - return i % N - - def WrapF(obj, x, L): - i = floor(x / L) - if i != 0: - obj.bounds_err = True - return x - i * L - - -class GenPoly(object): - """ - Read coordinates from a file, and generate a list of \"new\" commands - in moltemplate format with the position of each monomer located - at these positions, oriented appropriately, with bonds (and angles, - dihedrals, etc...) connecting successive monomers together. - By default (if settings.cuts==False) only a single polymer is created. - However this class can create multiple polymers of different lengths. - The list of coordinates for each polymer are saved separately within - the "self.coords_multi" member. - - """ - - def __init__(self): - self.settings = GPSettings() - self.coords_multi = [] # a list-of-list-of-lists of numbers Nxnx3 - self.direction_vects = [] - self.box_bounds_min = [0.0, 0.0, 0.0] - self.box_bounds_max = [0.0, 0.0, 0.0] - self.N = 0 - - def ParseArgs(self, argv): - # The command above will remove arguments from argv which are - # understood by GPSettings.ParseArgs(argv). - # The remaining arguments will be handled below. - self.settings.ParseArgs(argv) - - def ReadCoords(self, infile): - coords = [] - lines = infile.readlines() - for i in range(0, len(lines)): - tokens = lines[i].strip().split() - if (len(tokens) == 3): - coords.append(list(map(float, tokens))) - - self.N = len(coords) - if self.N < 2: - raise InputError( - "Error: Coordinate file must have at least 2 positions.\n") - # Now generate self.settings.name_sequence: - if len(self.settings.name_sequence) != self.N: - self.settings.name_sequence = [self.settings.name_monomer] * self.N - - self.settings.cuts.append(self.N + 1) - self.settings.cuts.sort() - i = 0 - for j in self.settings.cuts: - self.coords_multi.append(coords[i:j]) - i = j - - def ChooseDirections(self, coords): - """ - Calculate the direction each monomer subunit should be pointing at: - - """ - - self.N = len(coords) - self.direction_vects = [[0.0, 0.0, 0.0] for i in range(0, self.N + 1)] - - if self.settings.is_circular: - for i in range(0, self.N): - # By default, the direction that monomer "i" is pointing is - # determined by the position of the monomers before and after it - # (at index i-1, and i+1). More generally, we allow the user - # to choose what these offsets are ("dir_index_offsets[") - ia = WrapPeriodic.Wrap(i + self.settings.dir_index_offsets[0], - self.N) - ib = WrapPeriodic.Wrap(i + self.settings.dir_index_offsets[1], - self.N) - for d in range(0, 3): - self.direction_vects[i][d] = coords[ - ib][d] - coords[ia][d] - else: - for i in range(1, self.N - 1): - for d in range(0, 3): - self.direction_vects[i][d] = coords[ - i + self.settings.dir_index_offsets[1]][d] - coords[ - i + self.settings.dir_index_offsets[0]][d] - - for d in range(0, 3): - self.direction_vects[0][d] = coords[1][d] - coords[0][d] - self.direction_vects[ - self.N - 1][d] = coords[self.N - 1][d] - coords[self.N - 2][d] - - # Optional: normalize the direction vectors - - for i in range(0, self.N): - direction_len = 0.0 - for d in range(0, 3): - direction_len += (self.direction_vects[i][d])**2 - direction_len = sqrt(direction_len) - for d in range(0, 3): - self.direction_vects[i][d] /= direction_len - - # Special case: self.direction_vects[-1] is the direction that the original monomer - # in "monomer.lt" was pointing. (By default, 1,0,0 <--> the "x" - # direction) - - self.direction_vects[-1] = self.settings.direction_orig - - def WriteLTFile(self, outfile): - """ Write an moltemplate (.lt) file containing the definition of - this polymer object. (If multiple polymer objects were requested by - the user (using the -cuts argument), then their definitions will - appear nested within this object, and each of them will be - instantiated once when the parent object is instantiated.) - - """ - - outfile.write(self.settings.header + "\n\n\n") - if len(self.coords_multi) == 1: - self.WritePolymer(outfile, - self.settings.name_polymer + - self.settings.inherits, - self.coords_multi[0]) - else: - if self.settings.name_polymer != '': - outfile.write(self.settings.name_polymer + " {\n\n") - outfile.write('# Definitions of individual polymers to follow\n\n') - for i in range(0, len(self.coords_multi)): - self.WritePolymer(outfile, - self.settings.name_polymer + '_sub' + str(i + 1) + - self.settings.inherits, - self.coords_multi[i]) - outfile.write('\n\n' - '# Now instantiate all the polymers (once each)\n\n') - - for i in range(0, len(self.coords_multi)): - outfile.write('polymers[' + str(i) + '] = new ' + - self.settings.name_polymer + '_sub' + str(i + 1) + '\n') - - if self.settings.name_polymer != '': - outfile.write('\n\n' - '} # ' + self.settings.name_polymer + '\n\n') - - if self.settings.box_padding != None: - for i in range(0, len(self.coords_multi)): - # calculate the box big enough to collectively enclose - # all of the coordinates (even multiple coordinate sets) - self.CalcBoxBoundaries(self.coords_multi[i]) - self.WriteBoxBoundaries(outfile) - - def WritePolymer(self, - outfile, - name_polymer, - coords): - """ Write a single polymer object to a file. - This function is invoked by WriteLTFile() - - """ - self.ChooseDirections(coords) - - if name_polymer != '': - outfile.write(name_polymer + ' {\n' - '\n\n\n' - 'create_var {$mol}\n' - '# The line above forces all monomer subunits to share the same molecule-ID\n' - '# (Note: Setting the molecule-ID number is optional and is usually ignored.)\n\n\n\n') - - outfile.write(""" -# ------------ List of Monomers: ------------ -# -# (Note: move(), rot(), and rotvv() commands control the position -# of each monomer. (See the moltemplate manual for an explanation -# of what they do.) Commands enclosed in push() are cumulative -# and remain in effect until removed by pop().) - - - -""" - ) - - outfile.write("push(move(0,0,0))\n") - - for i in range(0, self.N): - #im1 = i-1 - # if im1 < 0 or self.settings.connect_ends: - # if im1 < 0: - # im1 += self.N - outfile.write("pop()\n") - outfile.write("push(rotvv(" + - str(self.direction_vects[i - 1][0]) + "," + - str(self.direction_vects[i - 1][1]) + "," + - str(self.direction_vects[i - 1][2]) + "," + - str(self.direction_vects[i][0]) + "," + - str(self.direction_vects[i][1]) + "," + - str(self.direction_vects[i][2]) + "))\n") - # Recall that self.direction_vects[-1] = - # self.settings.direction_orig (usually 1,0,0) - outfile.write("push(move(" + - str(coords[i][0]) + "," + - str(coords[i][1]) + "," + - str(coords[i][2]) + "))\n") - - outfile.write("mon[" + str(i) + "] = new " + - self.settings.name_sequence[i] + - ".rot(" + str(self.settings.delta_phi * i) + ",1,0,0)\n") - - assert(len(self.settings.bonds_name) == - len(self.settings.bonds_type) == - len(self.settings.bonds_atoms) == - len(self.settings.bonds_index_offsets)) - if len(self.settings.bonds_type) > 0: - outfile.write("\n" - "\n" - "write(\"Data Bonds\") {\n") - WrapPeriodic.bounds_err = False - for i in range(0, self.N): - test = False - for b in range(0, len(self.settings.bonds_type)): - I = i + self.settings.bonds_index_offsets[b][0] - J = i + self.settings.bonds_index_offsets[b][1] - I = WrapPeriodic.Wrap(I, self.N) - J = WrapPeriodic.Wrap(J, self.N) - if WrapPeriodic.bounds_err: - WrapPeriodic.bounds_err = False - if not self.settings.connect_ends: - continue - outfile.write( - " $bond:" + self.settings.bonds_name[b] + str(i + 1)) - if len(self.settings.bonds_type) > 1: - outfile.write("_" + str(b + 1)) - outfile.write(" @bond:" + self.settings.bonds_type[b] + " $atom:mon[" + str(I) + "]/" + self.settings.bonds_atoms[ - b][0] + " $atom:mon[" + str(J) + "]/" + self.settings.bonds_atoms[b][1] + "\n") - if len(self.settings.bonds_type) > 0: - outfile.write("} # write(\"Data Bonds\") {...\n\n\n") - - assert(len(self.settings.angles_name) == - len(self.settings.angles_type) == - len(self.settings.angles_atoms) == - len(self.settings.angles_index_offsets)) - if len(self.settings.angles_type) > 0: - outfile.write("\n" - "\n" - "write(\"Data Angles\") {\n") - for i in range(0, self.N): - for b in range(0, len(self.settings.angles_type)): - I = i + self.settings.angles_index_offsets[b][0] - J = i + self.settings.angles_index_offsets[b][1] - K = i + self.settings.angles_index_offsets[b][2] - I = WrapPeriodic.Wrap(I, self.N) - J = WrapPeriodic.Wrap(J, self.N) - K = WrapPeriodic.Wrap(K, self.N) - if WrapPeriodic.bounds_err: - WrapPeriodic.bounds_err = False - if not self.settings.connect_ends: - continue - outfile.write( - " $angle:" + self.settings.angles_name[b] + str(i + 1)) - if len(self.settings.angles_type) > 1: - outfile.write("_" + str(b + 1)) - outfile.write(" @angle:" + self.settings.angles_type[b] + - " $atom:mon[" + str(I) + "]/" + self.settings.angles_atoms[b][0] + - " $atom:mon[" + str(J) + "]/" + self.settings.angles_atoms[b][1] + - " $atom:mon[" + str(K) + "]/" + self.settings.angles_atoms[b][2] + - "\n") - if len(self.settings.angles_type) > 0: - outfile.write("} # write(\"Data Angles\") {...\n\n\n") - - assert(len(self.settings.dihedrals_name) == - len(self.settings.dihedrals_type) == - len(self.settings.dihedrals_atoms) == - len(self.settings.dihedrals_index_offsets)) - if len(self.settings.dihedrals_type) > 0: - outfile.write("\n" - "\n" - "write(\"Data Dihedrals\") {\n") - for i in range(0, self.N): - for b in range(0, len(self.settings.dihedrals_type)): - I = i + self.settings.dihedrals_index_offsets[b][0] - J = i + self.settings.dihedrals_index_offsets[b][1] - K = i + self.settings.dihedrals_index_offsets[b][2] - L = i + self.settings.dihedrals_index_offsets[b][3] - I = WrapPeriodic.Wrap(I, self.N) - J = WrapPeriodic.Wrap(J, self.N) - K = WrapPeriodic.Wrap(K, self.N) - L = WrapPeriodic.Wrap(L, self.N) - if WrapPeriodic.bounds_err: - WrapPeriodic.bounds_err = False - if not self.settings.connect_ends: - continue - outfile.write(" $dihedral:" + - self.settings.dihedrals_name[b] + str(i + 1)) - if len(self.settings.dihedrals_type) > 1: - outfile.write("_" + str(b + 1)) - outfile.write(" @dihedral:" + self.settings.dihedrals_type[b] + - " $atom:mon[" + str(I) + "]/" + self.settings.dihedrals_atoms[b][0] + - " $atom:mon[" + str(J) + "]/" + self.settings.dihedrals_atoms[b][1] + - " $atom:mon[" + str(K) + "]/" + self.settings.dihedrals_atoms[b][2] + - " $atom:mon[" + str(L) + "]/" + self.settings.dihedrals_atoms[b][3] + - "\n") - if len(self.settings.dihedrals_type) > 0: - outfile.write("} # write(\"Data Dihedrals\") {...\n\n\n") - - assert(len(self.settings.impropers_name) == - len(self.settings.impropers_type) == - len(self.settings.impropers_atoms) == - len(self.settings.impropers_index_offsets)) - if len(self.settings.impropers_type) > 0: - outfile.write("\n" - "\n" - "write(\"Data Impropers\") {\n") - for i in range(0, self.N): - for b in range(0, len(self.settings.impropers_type)): - I = i + self.settings.impropers_index_offsets[b][0] - J = i + self.settings.impropers_index_offsets[b][1] - K = i + self.settings.impropers_index_offsets[b][2] - L = i + self.settings.impropers_index_offsets[b][3] - I = WrapPeriodic.Wrap(I, self.N) - J = WrapPeriodic.Wrap(J, self.N) - K = WrapPeriodic.Wrap(K, self.N) - L = WrapPeriodic.Wrap(L, self.N) - if WrapPeriodic.bounds_err: - WrapPeriodic.bounds_err = False - if not self.settings.connect_ends: - continue - outfile.write(" $improper:" + - self.settings.impropers_name[b] + str(i + 1)) - if len(self.settings.impropers_type) > 1: - outfile.write("_" + str(b + 1)) - outfile.write(" @improper:" + self.settings.impropers_type[b] + - " $atom:mon[" + str(I) + "]/" + self.settings.impropers_atoms[b][0] + - " $atom:mon[" + str(J) + "]/" + self.settings.impropers_atoms[b][1] + - " $atom:mon[" + str(K) + "]/" + self.settings.impropers_atoms[b][2] + - " $atom:mon[" + str(L) + "]/" + self.settings.impropers_atoms[b][3] + - "\n") - if len(self.settings.impropers_type) > 0: - outfile.write("} # write(\"Data Impropers\") {...\n\n\n") - - if name_polymer != '': - outfile.write("} # " + name_polymer + "\n\n\n\n") - - def CalcBoxBoundaries(self, coords): - N = len(coords) - for i in range(0, N): - for d in range(0, 3): - if not self.box_bounds_min: - assert(not self.box_bounds_max) - self.box_bounds_min = [xd for xd in coords[i]] - self.box_bounds_max = [xd for xd in coords[i]] - else: - if coords[i][d] > self.box_bounds_max[d]: - self.box_bounds_max[d] = coords[i][d] - if coords[i][d] < self.box_bounds_min[d]: - self.box_bounds_min[d] = coords[i][d] - - def WriteBoxBoundaries(self, outfile): - for d in range(0, 3): - self.box_bounds_min[d] -= self.settings.box_padding[d] - self.box_bounds_max[d] += self.settings.box_padding[d] - outfile.write("\n# ---------------- simulation box -----------------\n" - - "# Now define a box big enough to hold a polymer with this (initial) shape\n" - "\n\n" - "write_once(\"Data Boundary\") {\n" - + str(self.box_bounds_min[0]) + " " + - str(self.box_bounds_max[0]) + " xlo xhi\n" - + str(self.box_bounds_min[1]) + " " + - str(self.box_bounds_max[1]) + " ylo yhi\n" - + str(self.box_bounds_min[2]) + " " + - str(self.box_bounds_max[2]) + " zlo zhi\n" - "}\n\n\n") - - -def main(): - try: - g_program_name = __file__.split('/')[-1] - g_version_str = '0.0.5' - g_date_str = '2017-4-14' - sys.stderr.write(g_program_name + ' v' + - g_version_str + ' ' + g_date_str + '\n') - argv = [arg for arg in sys.argv] - infile = sys.stdin - outfile = sys.stdout - genpoly = GenPoly() - genpoly.ParseArgs(argv) - # Any remain arguments? - if len(argv) > 1: - raise InputError('Error(' + g_program_name + '):\n' + - 'Unrecogized command line argument \"' + argv[1] + - '\"\n\n' + - g_usage_msg) - genpoly.ReadCoords(infile) - genpoly.WriteLTFile(outfile) - - except (ValueError, InputError) as err: - sys.stderr.write('\n' + str(err) + '\n') - sys.exit(-1) - - return - -if __name__ == '__main__': - main() diff --git a/tools/moltemplate/moltemplate/ltemplify.py b/tools/moltemplate/moltemplate/ltemplify.py deleted file mode 100755 index 2fa20b0d05..0000000000 --- a/tools/moltemplate/moltemplate/ltemplify.py +++ /dev/null @@ -1,3590 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - -# Author: Andrew Jewett (jewett.aij at g mail) -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2012, Regents of the University of California -# All rights reserved. - -""" -ltemplify.py - -The "ltemplify.py" script can be used to convert existing LAMMPS -input script and data files into a single .lt file -(which includes both topology and force-field information - for a single molecule in your system). - -Example: - - ltemplify.py -name Mol file.in file.data > mol.lt - -This creates a template for a new type of molecule (named "Mol"), -consisting of all the atoms in the lammps files you included, -and saves this data in a single ttree file ("mol.lt"). -This file can be used with moltemplate (ttree) to -define large systems containing this molecule. - -""" - -import sys -try: - from .ttree_lex import * - from .lttree_styles import * -except (ImportError, SystemError, ValueError): - # not installed as a package - from ttree_lex import * - from lttree_styles import * - -g_program_name = __file__.split('/')[-1] # = 'ltemplify.py' -g_version_str = '0.54.0' -g_date_str = '2017-10-03' - -def Intify(s): - if s.isdigit(): - return int(s) - elif s[0:2] == 'id': - return int(s[2:]) - elif s[0:4] == 'type': - return int(s[4:]) - else: - return s - - -def IsNumber(s): - try: - float(s) - return True - except (ValueError, TypeError): - return False - - -def StringToInterval(sel_str, slice_delim='*'): - # Split a string into 1-3 tokens using the slice_delim and convert to int. - # What a mess. I should rewrite this function - - i_slice = sel_str.find(slice_delim) - - if i_slice == -1: - a = sel_str - b = sel_str - c = '' - else: - a = sel_str[:i_slice] - bc = sel_str[i_slice + len(slice_delim):] - b = '' - c = '' - i_slice = bc.find(slice_delim) - if i_slice == -1: - b = bc - c = '' - else: - b = bc[:i_slice] - c = bc[i_slice + len(slice_delim):] - - if a == '': - a = None - elif a.isdigit(): - a = int(a) - else: - raise InputError('Error: invalid selection string \"' + - sel_str + '\"\n') - - if b == '': - b = None - elif b.isdigit(): - b = int(b) - else: - raise InputError('Error: invalid selection string \"' + - sel_str + '\"\n') - - if c == '': - c = None - elif c.isdigit(): - c = int(c) - else: - raise InputError('Error: invalid selection string \"' + - sel_str + '\"\n') - - if c == None: - return (a, b) - else: - return (a, b, c) - - -# Selections are simply lists of 2-tuples (pairs) - -def LammpsSelectToIntervals(sel_str, slice_delim='*', or_delim=', '): - """ - This function converts a string such as "1*4 6 9*12 50*70*10" into - a list of tuples, for example: [(1,4), (6,6), (9,12), (50,50), (60,60), (70,70)] - In general, the of intervals has the form: - [(a1,b1), (a2,b2), (a3,b3), ... ] - - An atom is considered to belong to this selection - if it happens to lie within the closed interval [a,b] - for any pair of a,b values in the list of intervals. - If for a given pair a,b, either a or b is "None", then that a or b - value is not used to disqualify membership in the interval. - (Similar to -infinity or +infinity. In other words if a is set to None, - then to belong to the interval it is enough to be less than b.) - - """ - selection_list = [] - # tokens = sel_str.split(or_delim) <-- Not what we want when - # len(or_delim)>1 - tokens = LineLex.TextBlock2Lines(sel_str, or_delim, keep_delim=False) - for token in tokens: - token = token.strip() - interval = StringToInterval(token, slice_delim) - - if len(interval) == 2: - # Normally, "interval" should be a tuple containing 2 entries - selection_list.append(interval) - else: - assert(len(interval) == 3) - # Handle 1000:2000:10 notation - # (corresponding to 1000, 1010, 1020, 1030, ..., 1990, 2000) - a = interval[0] - b = interval[1] - incr = interval[2] - i = a - while i <= b: - selection_list.append((i, i)) - i += incr - - return selection_list - - -def IntervalListToMinMax(interval_list): - min_a = None - max_b = None - for (a, b) in interval_list: - if ((not (type(a) is int)) or (not (type(b) is int))): - return None, None # only integer min/max makes sense. otherwise skip - - if (min_a == None) or (a < min_a): - min_a = a - if (max_b == None) or (b > max_b): - max_b = b - return min_a, max_b - - -def MergeIntervals(interval_list): - """ - A crude simple function that merges consecutive intervals in the list - whenever they overlap. (This function does not bother to compare - non-consecutive entries in the interval_list.) - - """ - i = 1 - while i < len(interval_list): - if ((interval_list[i - 1][1] == None) or - (interval_list[i - 1][1] + 1 >= interval_list[i][0])): - interval_list[i - 1] = (interval_list[i - 1] - [0], interval_list[i][1]) - del interval_list[i] - else: - i += 1 - - -def BelongsToSel(i, sel): - if (i == None) or (sel == None) or (len(sel) == 0): - # If the user has not specified a selection for this category, - # then by default all objects are accepted - return True - - elif (type(i) is str): - if i.isdigit(): - i = int(i) - else: - return True - - belongs = False - for interval in sel: - assert(len(interval) == 2) - if interval[0]: - if i >= interval[0]: - if (interval[1] == None) or (i <= interval[1]): - belongs = True - break - elif interval[1]: - if i <= interval[1]: - belongs = True - break - else: - # In that case, the user entered something like "*" - # which covers all possible numbers - belongs = True - break - - return belongs - - -def main(): - try: - sys.stderr.write(g_program_name + ' v' + - g_version_str + ' ' + g_date_str + '\n') - - non_empty_output = False - no_warnings = True - indent = 2 - cindent = 0 - atomid_selection = [] - atomtype_selection = [] - molid_selection = [] - mol_name = '' - - min_sel_atomid = None - min_sel_atomtype = None - min_sel_bondid = None - min_sel_bondtype = None - min_sel_angleid = None - min_sel_angletype = None - min_sel_dihedralid = None - min_sel_dihedraltype = None - min_sel_improperid = None - min_sel_impropertype = None - - max_sel_atomid = None - max_sel_atomtype = None - max_sel_bondid = None - max_sel_bondtype = None - max_sel_angleid = None - max_sel_angletype = None - max_sel_dihedralid = None - max_sel_dihedraltype = None - max_sel_improperid = None - max_sel_impropertype = None - - needed_atomids = set([]) - needed_atomtypes = set([]) - needed_molids = set([]) - needed_bondids = set([]) - needed_bondtypes = set([]) - needed_angleids = set([]) - needed_angletypes = set([]) - needed_dihedralids = set([]) - needed_dihedraltypes = set([]) - needed_improperids = set([]) - needed_impropertypes = set([]) - - min_needed_atomtype = None - max_needed_atomtype = None - min_needed_bondtype = None - max_needed_bondtype = None - min_needed_angletype = None - max_needed_angletype = None - min_needed_dihedraltype = None - max_needed_dihedraltype = None - min_needed_impropertype = None - max_needed_impropertype = None - - min_needed_atomid = None - max_needed_atomid = None - min_needed_molid = None - max_needed_molid = None - min_needed_bondid = None - max_needed_bondid = None - min_needed_angleid = None - max_needed_angleid = None - min_needed_dihedralid = None - max_needed_dihedralid = None - min_needed_improperid = None - max_needed_improperid = None - - # To process the selections, we need to know the atom style: - atom_style_undefined = True - - i_atomid = None - i_atomtype = None - i_molid = None - i_x = None - i_y = None - i_z = None - - l_in_init = [] - l_in_settings = [] - l_in_masses = [] - l_in_pair_coeffs = [] - l_in_bond_coeffs = [] - l_in_angle_coeffs = [] - l_in_dihedral_coeffs = [] - l_in_improper_coeffs = [] - l_in_group = [] - l_in_set = [] - l_in_set_static = [] - l_in_fix_shake = [] - l_in_fix_rigid = [] - l_in_fix_poems = [] - l_in_fix_qeq = [] - l_in_fix_qmmm = [] - l_data_masses = [] - l_data_bond_coeffs = [] - l_data_angle_coeffs = [] - l_data_dihedral_coeffs = [] - l_data_improper_coeffs = [] - l_data_pair_coeffs = [] - l_data_pairij_coeffs = [] - l_data_atoms = [] - l_data_velocities = [] - l_data_bonds = [] - l_data_angles = [] - l_data_dihedrals = [] - l_data_impropers = [] - - # class2 force fields - # l_in_bondbond_coeffs = [] <--not needed, included in l_in_angle_coeff - # l_in_bondangle_coeffs = [] <--not needed, included in l_in_angle_coeff - # l_in_middlebondtorsion_coeffs = [] not needed, included in l_in_dihedral_coeff - # l_in_endbondtorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff - # l_in_angletorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff - # l_in_angleangletorsion_coeffs = [] not needed, included in l_in_dihedral_coeff - # l_in_bondbond13_coeffs = [] <--not needed, included in l_in_dihedral_coeff - # l_in_angleangle_coeffs = [] <--not needed, included in - # l_in_improper_coeff - l_data_bondbond_coeffs = [] - l_data_bondangle_coeffs = [] - l_data_middlebondtorsion_coeffs = [] - l_data_endbondtorsion_coeffs = [] - l_data_angletorsion_coeffs = [] - l_data_angleangletorsion_coeffs = [] - l_data_bondbond13_coeffs = [] - l_data_angleangle_coeffs = [] - - # non-point-like particles: - l_data_ellipsoids = [] - l_data_lines = [] - l_data_triangles = [] - - # automatic generation of bonded interactions by type: - l_data_angles_by_type = [] - l_data_dihedrals_by_type = [] - l_data_impropers_by_type = [] - - atoms_already_read = False - some_pair_coeffs_read = False - complained_atom_style_mismatch = False - infer_types_from_comments = False - remove_coeffs_from_data_file = True - - argv = [arg for arg in sys.argv] - - i = 1 - - while i < len(argv): - - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - - if argv[i] == '-columns': - if i + 1 >= len(argv): - raise InputError('Error: the \"' + argv[i] + '\" argument should be followed by a quoted\n' - ' string which contains a space-delimited list of the names of\n' - ' of columns in the \"Atoms\" section of the LAMMPS data file.\n' - ' If the list contains the symbols:\n' - ' \"atom-ID\" or \"atomid\", they are interpreted\n' - ' as unique atom ID numbers, and columns named\n' - ' \"atom-type\" or \"atomtype\" are interpreted\n' - ' as atom types. Finally, columns named\n' - ' \"molecule-ID\", \"molecule\", or \"mol-ID\", or \"mol\"\n' - ' are interpreted as unique molecule id numbers.\n' - 'Example:\n' - ' ' + - argv[ - i] + ' \'atom-ID atom-type q polarizability molecule-ID x y z\'\n' - ' defines a custom atom_style containing the properties\n' - ' atom-ID atom-type q polarizability molecule-ID x y z\n' - ' Make sure you enclose the entire list in quotes.\n') - column_names = argv[i + 1].strip('\"\'').strip().split() - del argv[i:i + 2] - - elif (argv[i] == '-ignore-comments'): - infer_types_from_comments = False - del argv[i:i + 1] - - elif (argv[i] == '-infer-comments'): - infer_types_from_comments = True - del argv[i:i + 1] - - elif ((argv[i] == '-name') or - (argv[i] == '-molname') or - (argv[i] == '-molecule-name') or - (argv[i] == '-molecule_name')): - if i + 1 >= len(argv): - raise InputError( - 'Error: ' + argv[i] + ' flag should be followed by a a molecule type name.\n') - cindent = 2 - indent += cindent - mol_name = argv[i + 1] - del argv[i:i + 2] - - elif ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom_style') or - (argv[i].lower() == '-atom-style')): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n' - ' (or single quoted string which includes a space-separated\n' - ' list of column names).\n') - atom_style_undefined = False - column_names = AtomStyle2ColNames(argv[i + 1]) - if (argv[i + 1].strip().split()[0] in g_style_map): - l_in_init.append((' ' * indent) + - 'atom_style ' + argv[i + 1] + '\n') - sys.stderr.write('\n \"Atoms\" column format:\n') - sys.stderr.write(' ' + (' '.join(column_names)) + '\n') - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid( - column_names) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - if i_molid: - sys.stderr.write(' (i_atomid=' + str(i_atomid + 1) + ', i_atomtype=' + str( - i_atomtype + 1) + ', i_molid=' + str(i_molid + 1) + ')\n\n') - else: - sys.stderr.write(' (i_atomid=' + str(i_atomid + 1) + - ', i_atomtype=' + str(i_atomtype + 1) + ')\n') - del argv[i:i + 2] - - elif ((argv[i].lower() == '-id') or - #(argv[i].lower() == '-a') or - #(argv[i].lower() == '-atoms') or - (argv[i].lower() == '-atomid') or - #(argv[i].lower() == '-atomids') or - (argv[i].lower() == '-atom-id') - #(argv[i].lower() == '-atom-ids') or - #(argv[i].lower() == '-$atom') or - #(argv[i].lower() == '-$atoms') - ): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a list of integers\n' - ' (or strings). These identify the group of atoms you want to\n' - ' to include in the template you are creating.\n') - atomid_selection += LammpsSelectToIntervals(argv[i + 1]) - min_sel_atomid, max_sel_atomid = IntervalListToMinMax( - atomid_selection) - del argv[i:i + 2] - elif ((argv[i].lower() == '-datacoeffs') or - (argv[i].lower() == '-datacoeff') or - (argv[i].lower() == '-Coeff') or - (argv[i].lower() == '-Coeffs')): - remove_coeffs_from_data_file = False - del argv[i:i + 1] - elif ((argv[i].lower() == '-type') or - #(argv[i].lower() == '-t') or - (argv[i].lower() == '-atomtype') or - (argv[i].lower() == '-atom-type') - #(argv[i].lower() == '-atomtypes') or - #(argv[i].lower() == '-atom-types') or - #(argv[i].lower() == '-@atom') or - #(argv[i].lower() == '-@atoms') or - #(argv[i].lower() == '-@atomtype') or - #(argv[i].lower() == '-@atomtypes') - ): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by a list of integers.\n' - ' (or strings). These identify the group of atom types you want to\n' - ' to include in the template you are creating.\n') - atomtype_selection += LammpsSelectToIntervals(argv[i + 1]) - min_sel_atomtype, max_sel_atomtype = IntervalListToMinMax( - atomtype_selection) - del argv[i:i + 2] - elif ((argv[i].lower() == '-mol') or - #(argv[i].lower() == '-m') or - (argv[i].lower() == '-molid') or - #(argv[i].lower() == '-molids') or - (argv[i].lower() == '-mol-id') or - #(argv[i].lower() == '-mol-ids') or - #(argv[i].lower() == '-molecule') or - (argv[i].lower() == '-moleculeid') or - (argv[i].lower() == '-molecule-id') - #(argv[i].lower() == '-molecules') or - #(argv[i].lower() == '-molecule-ids') or - #(argv[i].lower() == '-$mol') or - #(argv[i].lower() == '-$molecule') - ): - if i + 1 >= len(argv): - sys.stderr.write('Error: ' + argv[i] + ' flag should be followed by a list of integers.\n' - ' (or strings). These identify the group of molecules you want to\n' - ' include in the template you are creating.\n') - molid_selection += LammpsSelectToIntervals(argv[i + 1]) - del argv[i:i + 2] - else: - i += 1 - - # We might need to parse the simulation boundary-box. - # If so, use these variables. (None means uninitialized.) - boundary_xlo = None - boundary_xhi = None - boundary_ylo = None - boundary_yhi = None - boundary_zlo = None - boundary_zhi = None - boundary_xy = None - boundary_yz = None - boundary_xz = None - - # atom type names - atomtypes_name2int = {} - atomtypes_int2name = {} - # atomids_name2int = {} not needed - atomids_int2name = {} - atomids_by_type = {} - - if atom_style_undefined: - # The default atom_style is "full" - column_names = AtomStyle2ColNames('full') - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - #--------------------------------------------------------- - #-- The remaining arguments are files that the user wants - #-- us to read and convert. It is typical to have - #-- multiple input files, because LAMMPS users often - #-- store their force field parameters in either the LAMMPS - #-- data files and input script files, or both. - #-- We want to search all of the LAMMPS input files in - #-- order to make sure we extracted all the force field - #-- parameters (coeff commands). - #--------------------------------------------------------- - - for i_arg in range(1, len(argv)): - fname = argv[i_arg] - try: - lammps_file = open(fname, 'r') - except IOError: - raise InputError('Error: unrecognized argument (\"' + fname + '\"),\n' - ' OR unable to open file:\n' - '\n' - ' \"' + fname + '\"\n' - ' for reading.\n' - '\n' - ' (If you were not trying to open a file with this name,\n' - ' then there is a problem in your argument list.)\n') - - sys.stderr.write('reading file \"' + fname + '\"\n') - - atomid2type = {} - atomid2mol = {} - data_file_header_names = set(['LAMMPS Description', - 'Atoms', 'Masses', 'Velocities', 'Bonds', - 'Angles', 'Dihedrals', 'Impropers', - 'Pair Coeffs', - 'Bond Coeffs', 'Angle Coeffs', - 'Dihedral Coeffs', 'Improper Coeffs', - # class2 force fields: - 'BondBond Coeffs', 'BondAngle Coeffs', - 'MiddleBondTorsion Coeffs', 'EndBondTorsion Coeffs', - 'AngleTorsion Coeffs', 'AngleAngleTorsion Coeffs', - 'BondBond13 Coeffs', - 'AngleAngle Coeffs', - # non-point-like particles: - 'Ellipsoids', 'Triangles', 'Lines', - # specifying bonded interactions by type: - 'Angles By Type', 'Dihedrals By Type', 'Impropers By Type' - ]) - - lex = LineLex(lammps_file, fname) - lex.source_triggers = set(['include', 'import']) - # set up lex to accept most characters in file names: - lex.wordterminators = '(){}' + lex.whitespace - # set up lex to understand the "include" statement: - lex.source = 'include' - lex.escape = '\\' - - while lex: - infile = lex.infile - lineno = lex.lineno - line = lex.ReadLine() - if (lex.infile != infile): - infile = lex.infile - lineno = lex.lineno - - #sys.stderr.write(' processing \"'+line.strip()+'\", (\"'+infile+'\":'+str(lineno)+')\n') - - if line == '': - break - - tokens = line.strip().split() - if (len(tokens) > 0): - if ((tokens[0] == 'atom_style') and - atom_style_undefined): - - sys.stderr.write( - ' Atom Style found. Processing: \"' + line.strip() + '\"\n') - if atoms_already_read: - raise InputError('Error: The file containing the \"atom_style\" command must\n' - ' come before the data file in the argument list.\n' - ' (The templify program needs to know the atom style before reading\n' - ' the data file. Either change the order of arguments so that the\n' - ' LAMMPS input script file is processed before the data file, or use\n' - ' the \"-atom_style\" command line argument to specify the atom_style.)\n') - - column_names = AtomStyle2ColNames(line.split()[1]) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid( - column_names) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - sys.stderr.write('\n \"Atoms\" column format:\n') - sys.stderr.write(' ' + (' '.join(column_names)) + '\n') - if i_molid: - sys.stderr.write(' (i_atomid=' + str(i_atomid + 1) + ', i_atomtype=' + str( - i_atomtype + 1) + ', i_molid=' + str(i_molid + 1) + ')\n\n') - else: - sys.stderr.write( - ' (i_atomid=' + str(i_atomid + 1) + ', i_atomtype=' + str(i_atomtype + 1) + ')\n\n') - l_in_init.append((' ' * indent) + line.lstrip()) - - elif (tokens[0] in set(['units', - 'angle_style', - 'bond_style', - 'dihedral_style', - 'improper_style', - 'min_style', - 'pair_style', - 'pair_modify', - 'special_bonds', - 'kspace_style', - 'kspace_modify'])): - l_in_init.append((' ' * indent) + line.lstrip()) - - # if (line.strip() == 'LAMMPS Description'): - # sys.stderr.write(' reading \"'+line.strip()+'\"\n') - # # skip over this section - # while lex: - # line = lex.ReadLine() - # if line.strip() in data_file_header_names: - # lex.push_raw_text(line) # <- Save line for later - # break - - elif (line.strip() == 'Atoms'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - atoms_already_read = True - - # Before attempting to read atomic coordinates, first find - # the lattice vectors of the simulation's boundary box: - # Why do we care about the Simulation Boundary? - # Some LAMMPS data files store atomic coordinates in a - # complex format with 6 numbers, 3 floats, and 3 integers. - # The 3 floats are x,y,z coordinates. Any additional numbers - # following these are integers which tell LAMMPS which cell - # the particle belongs to, (in case it has wandered out of - # the original periodic boundary box). In order to find - # the true location of the particle, we need to offset that - # particle's position with the unit-cell lattice vectors: - # avec, bvec, cvec (or multiples thereof) - # avec, bvec, cvec are the axis of the parallelepiped which - # define the simulation's boundary. They are described here: - # http://lammps.sandia.gov/doc/Section_howto.html#howto-12 - if ((boundary_xlo == None) or (boundary_xhi == None) or - (boundary_ylo == None) or (boundary_yhi == None) or - (boundary_zlo == None) or (boundary_zhi == None)): - - raise InputError('Error: Either DATA file lacks a boundary-box header, or it is in the wrong\n' - ' place. At the beginning of the file, you need to specify the box size:\n' - ' xlo xhi ylo yhi zlo zhi (and xy xz yz if triclinic)\n' - ' These numbers should appear BEFORE the other sections in the data file\n' - ' (such as the \"Atoms\", \"Masses\", \"Bonds\", \"Pair Coeffs\" sections)\n' - '\n' - ' Use this format (example):\n' - ' -100.0 100.0 xhi xlo\n' - ' 0.0 200.0 yhi ylo\n' - ' -25.0 50.0 zhi zlo\n' - '\n' - 'For details, see http://lammps.sandia.gov/doc/read_data.html\n' - '\n' - ' (NOTE: If the atom coordinates are NOT followed by integers, then\n' - ' these numbers are all ignored, however you must still specify\n' - ' xlo, xhi, ylo, yhi, zlo, zhi. You can set them all to 0.0.)\n') - - if not (boundary_xy and boundary_yz and boundary_xz): - # Then use a simple rectangular boundary box: - avec = (boundary_xhi - boundary_xlo, 0.0, 0.0) - bvec = (0.0, boundary_yhi - boundary_ylo, 0.0) - cvec = (0.0, 0.0, boundary_zhi - boundary_zlo) - else: - # Triclinic geometry in LAMMPS is explained here: - # http://lammps.sandia.gov/doc/Section_howto.html#howto-12 - # http://lammps.sandia.gov/doc/read_data.html - avec = (boundary_xhi - boundary_xlo, 0.0, 0.0) - bvec = (boundary_xy, boundary_yhi - boundary_ylo, 0.0) - cvec = (boundary_xz, boundary_yz, - boundary_zhi - boundary_zlo) - - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if ((len(tokens) <= i_atomid) or - (len(tokens) <= i_atomtype) or - ((i_molid != None) and - (len(tokens) <= i_molid))): - raise InputError('Error: The number of columns in the \"Atoms\" section does\n' - ' not match the atom_style (see column name list above).\n') - elif ((len(tokens) != len(column_names)) and - (len(tokens) != len(column_names) + 3) and - (not complained_atom_style_mismatch)): - complained_atom_style_mismatch = True - sys.stderr.write('Warning: The number of columns in the \"Atoms\" section does\n' - ' not match the atom_style (see column name list above).\n') - # this is not a very serious warning. - # no_warnings = False <--no need. commenting - # out - - atomid = Intify(tokens[i_atomid]) - atomtype = Intify(tokens[i_atomtype]) - - molid = None - if i_molid: - molid = Intify(tokens[i_molid]) - - atomid2type[atomid] = atomtype - if i_molid: - atomid2mol[atomid] = molid - - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - - tokens[i_atomid] = '$atom:id' + \ - tokens[i_atomid] - #tokens[i_atomid] = '$atom:'+atomids_int2name[atomid] - # fill atomtype_int2str[] with a default name (change later): - #tokens[i_atomtype] = '@atom:type'+tokens[i_atomtype] - atomtype_name = 'type' + tokens[i_atomtype] - atomtypes_int2name[atomtype] = atomtype_name - tokens[i_atomtype] = '@atom:' + atomtype_name - - # Interpreting unit-cell counters - # If present, then unit-cell "flags" must be - # added to the x,y,z coordinates. - # - # For more details on unit-cell "flags", see: - # http://lammps.sandia.gov/doc/read_data.html - # "In the data file, atom lines (all lines or - # none of them) can optionally list 3 trailing - # integer values (nx,ny,nz), which are used to - # initialize the atom’s image flags. - # If nx,ny,nz values are not listed in the - # data file, LAMMPS initializes them to 0. - # Note that the image flags are immediately - # updated if an atom’s coordinates need to - # wrapped back into the simulation box." - - if (len(tokens) == len(column_names) + 3): - nx = int(tokens[-3]) - ny = int(tokens[-2]) - nz = int(tokens[-1]) - x = float( - tokens[i_x]) + nx * avec[0] + ny * bvec[0] + nz * cvec[0] - y = float( - tokens[i_y]) + nx * avec[1] + ny * bvec[1] + nz * cvec[1] - z = float( - tokens[i_z]) + nx * avec[2] + ny * bvec[2] + nz * cvec[2] - tokens[i_x] = str(x) - tokens[i_y] = str(y) - tokens[i_z] = str(z) - # Now get rid of them: - del tokens[-3:] - - # I can't use atomids_int2name or atomtypes_int2name yet - # because they probably have not been defined yet. - # (Instead assign these names in a later pass.) - - if i_molid: - tokens[i_molid] = '$mol:id' + \ - tokens[i_molid] - l_data_atoms.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - needed_atomids.add(atomid) - - needed_atomtypes.add(atomtype) - # Not all atom_styles have molids. - # Check for this before adding. - if molid != None: - needed_molids.add(molid) - - for atomtype in needed_atomtypes: - assert(type(atomtype) is int) - if ((min_needed_atomtype == None) or - (min_needed_atomtype > atomtype)): - min_needed_atomtype = atomtype - if ((max_needed_atomtype == None) or - (max_needed_atomtype < atomtype)): - max_needed_atomtype = atomtype - - for atomid in needed_atomids: - assert(type(atomid) is int) - if ((min_needed_atomid == None) or - (min_needed_atomid > atomid)): - min_needed_atomid = atomid - if ((max_needed_atomid == None) or - (max_needed_atomid < atomid)): - max_needed_atomid = atomid - for molid in needed_molids: - assert(type(molid) is int) - if ((min_needed_molid == None) or - (min_needed_molid > molid)): - min_needed_molid = molid - if ((max_needed_molid == None) or - (max_needed_molid < molid)): - max_needed_molid = molid - - elif (line.strip() == 'Masses'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - # Read the next line of text but don't skip comments - comment_char_backup = lex.commenters - lex.commenters = '' - line = lex.ReadLine() - lex.commenters = comment_char_backup - - comment_text = '' - ic = line.find('#') - if ic != -1: - line = line[:ic] - comment_text = line[ic + 1:].strip() - line = line.rstrip() - - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - - tokens = line.strip().split() - if len(tokens) > 0: - atomtype = Intify(tokens[0]) - atomtype_name = str(atomtype) - - if comment_text != '': - comment_tokens = comment_text.split() - # Assume the first word after the # is the atom - # type name - atomtype_name = comment_tokens[0] - - if BelongsToSel(atomtype, atomtype_selection): - #tokens[0] = '@atom:type'+tokens[0] - l_data_masses.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - # infer atom type names from comment strings? - if infer_types_from_comments: - if atomtype_name in atomtypes_name2int: - raise InputError('Error: duplicate atom type names in mass section: \"' + atomtype_name + '\"\n' - ' (By default ' + g_program_name + - ' attempts to infer atom type names from\n' - ' comments which appear in the \"Masses\" section of your data file.)\n' - ' You can avoid this error by adding the \"-ignore-comments\" argument.\n') - atomtypes_name2int[ - atomtype_name] = atomtype - atomtypes_int2name[ - atomtype] = atomtype_name - else: - atomtypes_int2name[ - atomtype] = 'type' + str(atomtype) - - elif (line.strip() == 'Velocities'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id' + tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - # NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_velocities.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - # non-point-like-particles: - elif (line.strip() == 'Ellipsoids'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id' + tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - # NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_ellipsoids.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (line.strip() == 'Lines'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id' + tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - # NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_lines.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (line.strip() == 'Triangles'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id' + tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - # NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_triangles.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Bonds'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 4): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Bonds section:\n' - ' \"' + line.strip() + '\"\n') - #tokens[0] = '$bond:id'+tokens[0] - #tokens[1] = '@bond:type'+tokens[1] - atomids = [None, None] - atomtypes = [None, None] - molids = [None, None] - in_selections = True - some_in_selection = False - for n in range(0, 2): - atomids[n] = Intify(tokens[2 + n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_bonds.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif some_in_selection: - sys.stderr.write( - 'WARNING: SELECTION BREAKS BONDS\n') - sys.stderr.write( - ' (between atom ids: ') - - for n in range(0, 2): - sys.stderr.write(str(atomids[n]) + ' ') - sys.stderr.write(')\n' - ' The atoms you selected are bonded\n' - ' to other atoms you didn\'t select.\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - elif (line.strip() == 'Angles'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line == '': - break - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 5): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Angles section:\n' - ' \"' + line.strip() + '\"\n') - #tokens[0] = '$angle:id'+tokens[0] - #tokens[1] = '@angle:type'+tokens[1] - atomids = [None, None, None] - atomtypes = [None, None, None] - molids = [None, None, None] - in_selections = True - some_in_selection = False - for n in range(0, 3): - atomids[n] = Intify(tokens[2 + n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_angles.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif some_in_selection: - sys.stderr.write( - 'WARNING: SELECTION BREAKS ANGLES\n') - sys.stderr.write( - ' (between atom ids: ') - for n in range(0, 3): - sys.stderr.write(str(atomids[n]) + ' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 3-body \"Angle\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - elif (line.strip() == 'Dihedrals'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 6): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Dihedrals section:\n' - ' \"' + line.strip() + '\"\n') - #tokens[0] = '$dihedral:id'+tokens[0] - #tokens[1] = '@dihedral:type'+tokens[1] - atomids = [None, None, None, None] - atomtypes = [None, None, None, None] - molids = [None, None, None, None] - in_selections = True - some_in_selection = False - for n in range(0, 4): - atomids[n] = Intify(tokens[2 + n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_dihedrals.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif some_in_selection: - sys.stderr.write( - 'WARNING: SELECTION BREAKS DIHEDRALS\n') - sys.stderr.write( - ' (between atom ids: ') - for n in range(0, 4): - sys.stderr.write(str(atomids[n]) + ' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 4-body \"Dihedral\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - elif (line.strip() == 'Impropers'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 6): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Impropers section:\n' - ' \"' + line.strip() + '\"\n') - #tokens[0] = '$improper:id'+tokens[0] - #tokens[1] = '@improper:type'+tokens[1] - atomids = [None, None, None, None] - atomtypes = [None, None, None, None] - molids = [None, None, None, None] - in_selections = True - some_in_selection = False - for n in range(0, 4): - atomids[n] = Intify(tokens[2 + n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_impropers.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif some_in_selection: - sys.stderr.write( - 'WARNING: SELECTION BREAKS IMPROPERS\n') - sys.stderr.write( - ' (between atom ids: ') - for n in range(0, 4): - sys.stderr.write(str(atomids[n]) + ' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 4-body \"Improper\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - elif (line.strip() == 'Bond Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@bond:type'+tokens[0] - l_data_bond_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Angle Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@angle:type'+tokens[0] - l_data_angle_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Dihedral Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_dihedral_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Improper Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@improper:type'+tokens[0] - l_data_improper_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Pair Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - some_pair_coeffs_read = True - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Pair Coeffs section:\n' - ' \"' + line.strip() + '\"\n') - atomtype_i_str = tokens[0] - if '*' in atomtype_i_str: - raise InputError('PROBLEM near or before ' + ErrorLeader(infile, lineno) + '\n' - ' As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n' - ' character in the \"Pair Coeffs\" section.\n') - else: - i = int(atomtype_i_str) - if ((not i) or - BelongsToSel(i, atomtype_selection)): - i_str = '@atom:type' + str(i) - tokens[0] = i_str - l_data_pair_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'PairIJ Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - some_pair_coeffs_read = True - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical line in Pair Coeffs section:\n' - ' \"' + line.strip() + '\"\n') - atomtype_i_str = tokens[0] - atomtype_j_str = tokens[1] - if (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): - raise InputError('PROBLEM near or before ' + ErrorLeader(infile, lineno) + '\n' - ' As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n' - ' character in the \"PairIJ Coeffs\" section.\n') - else: - i = int(atomtype_i_str) - j = int(atomtype_j_str) - if (((not i) or BelongsToSel(i, atomtype_selection)) and - ((not j) or BelongsToSel(j, atomtype_selection))): - i_str = '@atom:type' + str(i) - j_str = '@atom:type' + str(j) - tokens[0] = i_str - tokens[1] = j_str - l_data_pair_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (tokens[0] == 'pair_coeff'): - some_pair_coeffs_read = True - if (len(tokens) < 3): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical pair_coeff command:\n' - ' \"' + line.strip() + '\"\n') - l_in_pair_coeffs.append(' ' * indent + line.strip()) - - elif (tokens[0] == 'mass'): - some_pair_coeffs_read = True - if (len(tokens) < 3): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical \"mass\" command:\n' - ' \"' + line.strip() + '\"\n') - l_in_masses.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (tokens[0] == 'bond_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical bond_coeff command:\n' - ' \"' + line.strip() + '\"\n') - #tokens[1] = '@bond:type'+tokens[1] - l_in_bond_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (tokens[0] == 'angle_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical angle_coeff command:\n' - ' \"' + line.strip() + '\"\n') - #tokens[1] = '@angle:type'+tokens[1] - l_in_angle_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (tokens[0] == 'dihedral_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical dihedral_coeff command:\n' - ' \"' + line.strip() + '\"\n') - #tokens[1] = '@dihedral:type'+tokens[1] - l_in_dihedral_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[0] == 'improper_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical improper_coeff command:\n' - ' \"' + line.strip() + '\"\n') - #tokens[1] = '@improper:type'+tokens[1] - l_in_improper_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - # -- class2 force fields -- - elif (line.strip() == 'BondBond Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@angle:type'+tokens[0] - l_data_bondbond_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'BondAngle Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@angle:type'+tokens[0] - l_data_bondangle_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'MiddleBondTorsion Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_middlebondtorsion_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'EndBondTorsion Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_endbondtorsion_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'AngleTorsion Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_angletorsion_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'AngleAngleTorsion Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_angleangletorsion_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'BondBond13 Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_bondbond13_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'AngleAngle Coeffs'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@improper:type'+tokens[0] - l_data_angleangle_coeffs.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Angles By Type'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@angle:type' + tokens[0] - l_data_angles_by_type.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Dihedrals By Type'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@dihedral:type' + tokens[0] - l_data_dihedrals_by_type.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (line.strip() == 'Impropers By Type'): - sys.stderr.write(' reading \"' + line.strip() + '\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@improper:type' + tokens[0] - l_data_impropers_by_type.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - # Figure out the size of the simulation box boundary: - elif ((len(tokens) == 4) and - (tokens[2] == 'xlo') and - (tokens[3] == 'xhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_xlo = float(tokens[0]) - boundary_xhi = float(tokens[1]) - - elif ((len(tokens) == 4) and - (tokens[2] == 'ylo') and - (tokens[3] == 'yhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_ylo = float(tokens[0]) - boundary_yhi = float(tokens[1]) - - elif ((len(tokens) == 4) and - (tokens[2] == 'zlo') and - (tokens[3] == 'zhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_zlo = float(tokens[0]) - boundary_zhi = float(tokens[1]) - - elif ((len(tokens) == 6) and - (tokens[3] == 'xy') and - (tokens[4] == 'xz') and - (tokens[5] == 'yz') and - IsNumber(tokens[0]) and - IsNumber(tokens[1]) and - IsNumber(tokens[2])): - boundary_xy = float(tokens[0]) - boundary_xz = float(tokens[1]) - boundary_yz = float(tokens[2]) - - elif (tokens[0] == 'group'): - if (len(tokens) < 3): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical group command:\n' - ' \"' + line.strip() + '\"\n') - l_in_group.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif (tokens[0] == 'set'): - if (len(tokens) < 3): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical set command:\n' - ' \"' + line.strip() + '\"\n') - l_in_set.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - - elif ((tokens[0] == 'fix') and (len(tokens) >= 4)): - if (tokens[3].find('rigid') == 0): - if (len(tokens) < 6): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical ' + - tokens[0] + ' ' + - tokens[3] + ' command:\n' - ' \"' + line.strip() + '\"\n') - l_in_fix_rigid.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[3].find('shake') == 0): - if (len(tokens) < 7): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical ' + - tokens[0] + ' ' + - tokens[3] + ' command:\n' - ' \"' + line.strip() + '\"\n') - l_in_fix_shake.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[3].find('poems') == 0): - if (len(tokens) < 4): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical ' + - tokens[0] + ' ' + - tokens[3] + ' command:\n' - ' \"' + line.strip() + '\"\n') - l_in_fix_poems.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[3].find('qeq') == 0): - if (len(tokens) < 8): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical ' + - tokens[0] + ' ' + - tokens[3] + ' command:\n' - ' \"' + line.strip() + '\"\n') - l_in_fix_qeq.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[3].find('qmmm') == 0): - if (len(tokens) < 8): - raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' - ' Nonsensical ' + - tokens[0] + ' ' + - tokens[3] + ' command:\n' - ' \"' + line.strip() + '\"\n') - l_in_fix_qmmm.append( - (' ' * indent) + (' '.join(tokens) + '\n')) - elif (tokens[3].find('restrain') == 0): - sys.stderr('WARNING: fix \"' + tokens[3] + '\" commands are NOT understood by ' + g_program_name + '.\n' - ' If you need restraints, add them to your final .LT file (eg. \"system.lt\"),\n' - ' (And be sure to use unique (full, long) moltemplate names for each $atom:.)\n' - ' Ignoring line \"' + line.strip() + '\"\n') - - else: - sys.stderr.write(' Ignoring line \"' + - line.strip() + '\"\n') - - sys.stderr.write('\n\n') - - sys.stderr.write(' processing \"Atoms\" section (') - - # post-processing: - - if len(l_data_masses) == 0: - infer_types_from_comments = False - - # Pass 1 through l_data_atoms: - # Now do a second-pass throught the "l_data_atoms" section, and - # finish dealing with "infer_types_from_comments". - # During this pass, peplace the atomtype names and atomid names with - # atom type names which were inferred from comments read earlier. - - sys.stderr.write('pass1') - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - # convert to an integer - atomid = Intify(atomid) - - if infer_types_from_comments: - atomtype = tokens[i_atomtype] - # remove the "@atom:" prefix (we will put it back later) - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - # convert to an integer - atomtype = Intify(atomtype) - atomtype_name = atomtypes_int2name[atomtype] - if atomtype in atomids_by_type: - l_atomids = atomids_by_type[atomtype] - prev_count = len(l_atomids) - # lookup the most recently added atom of this type: - #prev_atomid_name = l_atomids[-1] - #ic = prev_atomid_name.rfind('_') - #prev_count = int(prev_atomid_name[ic+1:]) - atomid_name = atomtype_name + '_' + str(prev_count + 1) - atomids_by_type[atomtype].append(atomid) - else: - atomids_by_type[atomtype] = [atomid] - atomid_name = atomtype_name + '_1' - atomids_int2name[atomid] = atomid_name - #atomids_name2str[atomid_name] = atomid - else: - atomids_int2name[atomid] = 'id' + str(atomid) - - sys.stderr.write(', pass2') - # Pass 2: If any atom types only appear once, simplify their atomid names. - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - - # remove the "@atom:" prefix (we will put it back later) - atomtype = tokens[i_atomtype] - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - atomtype = Intify(atomtype) - if infer_types_from_comments: - if len(atomids_by_type[atomtype]) == 1: - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - atomid = Intify(atomid) - atomtype_name = atomtypes_int2name[atomtype] - atomids_int2name[atomid] = atomtype_name - - sys.stderr.write(', pass3') - # Pass 3: substitute the atomid names and atom type names into l_data_atoms - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - # convert to an integer - atomid = Intify(atomid) - atomtype = tokens[i_atomtype] - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - atomtype = Intify(atomtype) - tokens = l_data_atoms[i].split() - tokens[i_atomid] = '$atom:' + atomids_int2name[atomid] - tokens[i_atomtype] = '@atom:' + atomtypes_int2name[atomtype] - l_data_atoms[i] = (' ' * indent) + (' '.join(tokens) + '\n') - sys.stderr.write(')\n') - - if len(l_data_atoms) == 0: - raise InputError('Error(' + g_program_name + '): You have no atoms in you selection!\n' - '\n' - ' Either you have chosen a set of atoms, molecules, or atom types which\n' - ' does not exist, or there is a problem with (the format of) your\n' - ' arguments. Check the documentation and examples.\n') - - # --- Now delete items that were not selected from the other lists --- - - # --- MASSES --- - - # delete masses for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_masses): - line = l_data_masses[i_line] - tokens = line.strip().split() - atomtype = Intify(tokens[0]) - if ((not (atomtype in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype, atomtype_selection)))): - del l_data_masses[i_line] - else: - atomtype_name = atomtypes_int2name[atomtype] - tokens[0] = '@atom:' + atomtype_name - l_data_masses[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # --- PAIR COEFFS --- - - # delete data_pair_coeffs for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_pair_coeffs): - line = l_data_pair_coeffs[i_line] - tokens = line.strip().split() - assert(len(tokens) > 0) - split_colon = tokens[0].split(':') - assert(len(split_colon) == 2) - atomtype = Intify(split_colon[1]) - if ((not (atomtype in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype, atomtype_selection)))): - del l_data_pair_coeffs[i_line] - else: - i_line += 1 - - # delete data_pairij_coeffs for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_pairij_coeffs): - line = l_data_pairij_coeffs[i_line] - tokens = line.strip().split() - assert(len(tokens) > 0) - split_colon_I = tokens[0].split(':') - assert(len(split_colon_I) == 2) - atomtype_I = Intify(split_colon_I[1]) - split_colon_J = tokens[1].split(':') - assert(len(split_colon_J) == 2) - atomtype_J = Intify(split_colon_J[1]) - if (((not (atomtype_I in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype_I, atomtype_selection)))) - or - ((not (atomtype_J in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype_J, atomtype_selection))))): - del l_data_pairij_coeffs[i_line] - else: - i_line += 1 - - # delete in_pair_coeffs for atom we don't care about anymore: - i_line = 0 - while i_line < len(l_in_pair_coeffs): - line = l_in_pair_coeffs[i_line] - tokens = line.strip().split() - atomtype_i_str = tokens[1] - atomtype_j_str = tokens[2] - # if (('*' in atomtype_i_str) or - # ('*' in atomtype_j_str)): - # sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n' - # ' pair_coeff command contains a \"*\" character.\n' - # ' Keep in mind that using moltemplate.sh you can manually change the\n' - # ' numbers assigned to each atom type (when using -a or -b). Make sure\n' - # ' nor to accidentally change the order of atom types in one of these\n' - # ' pair_coeff commands. For example, commands like\n' - # ' pair_coeff 10*4 20*10 0.15 3.6\n' - # ' can be generated by moltemplate.sh, however\n' - # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n' - # ' pair_coeff 4*10 10*20 0.15 3.6)\n' - # ' Later on, you may want to check to make sure moltemplate.sh\n' - # ' is not doing this. (Fortunately you never have to worry unless\n' - # ' you are using the -a or -b arguments with moltemplate.sh)\n') - - if ('*' in atomtype_i_str): - atomtype_i_tokens = atomtype_i_str.split('*') - - if atomtype_i_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - i_a = min_sel_atomtype - else: - i_a = min_needed_atomtype - else: - i_a = Intify(atomtype_i_tokens[0]) - - if atomtype_i_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - i_b = max_sel_atomtype - else: - i_b = max_needed_atomtype - else: - i_b = Intify(atomtype_i_tokens[1]) - - else: - i_a = i_b = Intify(atomtype_i_str) - - assert((type(i_a) is int) and (type(i_b) is int)) - - i_a_final = None - i_b_final = None - - for i in range(i_a, i_b + 1): - if ((i in needed_atomtypes) or (min_sel_atomtype <= i)): - i_a_final = i - break - for i in reversed(range(i_a, i_b + 1)): - if ((i in needed_atomtypes) or (max_sel_atomtype >= i)): - i_b_final = i - break - - # if i_a_final and i_b_final: - # if i_a_final == i_b_final: - # i_str = '@atom:type'+str(i_a_final) - # tokens[1] = i_str - # else: - # i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}' - - if ('*' in atomtype_j_str): - atomtype_j_tokens = atomtype_j_str.split('*') - - if atomtype_j_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - j_a = min_sel_atomtype - else: - j_a = min_needed_atomtype - else: - j_a = Intify(atomtype_j_tokens[0]) - - if atomtype_j_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - j_b = max_sel_atomtype - else: - j_b = max_needed_atomtype - else: - j_b = Intify(atomtype_j_tokens[1]) - - else: - j_a = j_b = Intify(atomtype_j_str) - - j_a_final = None - j_b_final = None - for j in range(j_a, j_b + 1): - if ((j in needed_atomtypes) or (min_sel_atomtype <= j)): - j_a_final = j - break - for j in reversed(range(j_a, j_b + 1)): - if ((j in needed_atomtypes) or (max_sel_atomtype >= j)): - j_b_final = j - break - - # if j_a_final and j_b_final: - # if j_a_final == j_b_final: - # j_str = '@atom:type'+str(j_a_final) - # tokens[1] = j_str - # else: - # j_str = '@{atom:type'+str(j_a_final)+'}*@{atom:type'+str(j_b_final)+'}' - - if not (i_a_final and i_b_final and j_a_final and j_b_final): - del l_in_pair_coeffs[i_line] - elif (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): - del l_in_pair_coeffs[i_line] - for i in range(i_a_final, i_b_final + 1): - for j in range(j_a_final, j_b_final + 1): - if j >= i: - #tokens[1] = '@atom:type'+str(i) - #tokens[2] = '@atom:type'+str(j) - tokens[1] = '@atom:' + atomtypes_int2name[i] - tokens[2] = '@atom:' + atomtypes_int2name[j] - l_in_pair_coeffs.insert(i_line, - (' ' * indent) + (' '.join(tokens) + '\n')) - i_line += 1 - else: - #tokens[1] = '@atom:type'+tokens[1] - #tokens[2] = '@atom:type'+tokens[2] - tokens[1] = '@atom:' + atomtypes_int2name[int(tokens[1])] - tokens[2] = '@atom:' + atomtypes_int2name[int(tokens[2])] - l_in_pair_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # delete mass commands for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_in_masses): - line = l_in_masses[i_line] - tokens = line.strip().split() - atomtype_i_str = tokens[1] - # if (('*' in atomtype_i_str) or - # ('*' in atomtype_j_str)): - # sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n' - # ' pair_coeff command contains a \"*\" character.\n' - # ' Keep in mind that using moltemplate.sh you can manually change the\n' - # ' numbers assigned to each atom type (when using -a or -b). Make sure\n' - # ' nor to accidentally change the order of atom types in one of these\n' - # ' pair_coeff commands. For example, commands like\n' - # ' pair_coeff 10*4 20*10 0.15 3.6\n' - # ' can be generated by moltemplate.sh, however\n' - # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n' - # ' pair_coeff 4*10 10*20 0.15 3.6)\n' - # ' Later on, you may want to check to make sure moltemplate.sh\n' - # ' is not doing this. (Fortunately you never have to worry unless\n' - # ' you are using the -a or -b arguments with moltemplate.sh)\n') - - if ('*' in atomtype_i_str): - atomtype_i_tokens = atomtype_i_str.split('*') - - if atomtype_i_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - i_a = min_sel_atomtype - else: - i_a = min_needed_atomtype - else: - i_a = Intify(atomtype_i_tokens[0]) - - if atomtype_i_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - i_b = max_sel_atomtype - else: - i_b = max_needed_atomtype - else: - i_b = Intify(atomtype_i_tokens[1]) - - else: - i_a = i_b = Intify(atomtype_i_str) - - i_a_final = None - i_b_final = None - for i in range(i_a, i_b + 1): - if ((i in needed_atomtypes) or (min_sel_atomtype <= i)): - i_a_final = i - break - for i in reversed(range(i_a, i_b + 1)): - if ((i in needed_atomtypes) or (max_sel_atomtype >= i)): - i_b_final = i - break - # if i_a_final and i_b_final: - # if i_a_final == i_b_final: - # i_str = '@atom:type'+str(i_a_final) - # tokens[1] = i_str - # else: - # i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}' - - if not (i_a_final and i_b_final and j_a_final and j_b_final): - del l_in_masses[i_line] - elif ('*' in atomtype_i_str): - del l_in_masses[i_line] - for i in range(i_a_final, i_b_final + 1): - #tokens[1] = '@atom:type'+str(i) - tokens[1] = '@atom:' + atomtypes_int2name[i] - # CONTINUEHERE: CHECK THAT THIS IS WORKING - l_in_masses.insert(i_line, (' ' * indent) + - (' '.join(tokens) + '\n')) - i_line += 1 - else: - assert(i_a == i_b) - #tokens[1] = '@atom:type'+str(i_a) - tokens[1] = '@atom:' + atomtypes_int2name[i_a] - # CONTINUEHERE: CHECK THAT THIS IS WORKING - l_in_masses[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # --- BONDS AND BOND COEFFS --- - - # delete lines from data_bonds if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_bonds): - line = l_data_bonds[i_line] - tokens = line.strip().split() - assert(len(tokens) == 4) - - bondid = Intify(tokens[0]) - bondtype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - # if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$bond:id' + str(bondid) - tokens[1] = '@bond:type' + str(bondtype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - tokens[2] = '$atom:' + atomids_int2name[atomid1] - tokens[3] = '$atom:' + atomids_int2name[atomid2] - needed_bondids.add(bondid) - needed_bondtypes.add(bondtype) - l_data_bonds[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # else: - # del l_data_bonds[i_line] - - # delete data_bond_coeffs for bondtypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bond_coeffs): - line = l_data_bond_coeffs[i_line] - tokens = line.strip().split() - bondtype = Intify(tokens[0]) - if (not (bondtype in needed_bondtypes)): - del l_data_bond_coeffs[i_line] - else: - tokens[0] = '@bond:type' + str(bondtype) - l_data_bond_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # delete in_bond_coeffs for bondtypes we don't care about anymore: - for bondtype in needed_bondtypes: - assert(type(bondtype) is int) - if ((min_needed_bondtype == None) or - (min_needed_bondtype > bondtype)): - min_needed_bondtype = bondtype - if ((max_needed_bondtype == None) or - (max_needed_bondtype < bondtype)): - max_needed_bondtype = bondtype - for bondid in needed_bondids: - assert(type(bondid) is int) - if ((min_needed_bondid == None) or - (min_needed_bondid > bondid)): - min_needed_bondid = bondid - if ((max_needed_bondid == None) or - (max_needed_bondid < bondid)): - max_needed_bondid = bondid - - i_line = 0 - while i_line < len(l_in_bond_coeffs): - line = l_in_bond_coeffs[i_line] - tokens = line.strip().split() - bondtype_str = tokens[1] - - if ('*' in bondtype_str): - bondtype_tokens = bondtype_str.split('*') - - if bondtype_tokens[0] == '': - i_a = min_needed_bondtype - else: - i_a = Intify(bondtype_tokens[0]) - - if bondtype_tokens[1] == '': - i_b = max_needed_bondtype - else: - i_b = Intify(bondtype_tokens[1]) - - else: - i_a = Intify(bondtype_str) - i_b = i_a - - if i_a < min_needed_bondtype: - i_a = min_needed_bondtype - if i_b > max_needed_bondtype: - i_b = max_needed_bondtype - - # if i_a == i_b: - # i_str = '@bond:type'+str(i_a) - # tokens[1] = i_str - # else: - # i_str = '@{bond:type'+str(j_a)+'}*@{bond:type'+str(j_b)+'}' - - if ('*' in bondtype_str): - del l_in_bond_coeffs[i_line] - for i in range(i_a, i_b + 1): - if (i in needed_bondtypes): - tokens[1] = '@bond:type' + str(i) - l_in_bond_coeffs.insert(i_line, - (' ' * indent) + (' '.join(tokens) + '\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of bond types in data file is not consistent with the\n' - ' number of bond types you have define bond_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_bondtypes): - tokens[1] = '@bond:type' + str(i_a) - l_in_bond_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - else: - del l_in_bond_coeffs[i_line] - - # --- ANGLES AND ANGLE COEFFS --- - - # delete lines from data_angles if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_angles): - line = l_data_angles[i_line] - tokens = line.strip().split() - assert(len(tokens) == 5) - - angleid = Intify(tokens[0]) - angletype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - # if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$angle:id' + str(angleid) - tokens[1] = '@angle:type' + str(angletype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - tokens[2] = '$atom:' + atomids_int2name[atomid1] - tokens[3] = '$atom:' + atomids_int2name[atomid2] - tokens[4] = '$atom:' + atomids_int2name[atomid3] - needed_angleids.add(angleid) - needed_angletypes.add(angletype) - l_data_angles[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # else: - # del l_data_angles[i_line] - - # delete data_angle_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_angle_coeffs): - line = l_data_angle_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_angle_coeffs[i_line] - else: - tokens[0] = '@angle:type' + str(angletype) - l_data_angle_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # --- class2specific ---- - # Do the same for BondBond and BondAngle Coeffs: - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO bondbond_coeff commands, or bondangle_coeff commands, - # etc..., so we dont have to worry about l_in_bondbond_coeffs,... - # delete data_bondbond_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bondbond_coeffs): - line = l_data_bondbond_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_bondbond_coeffs[i_line] - else: - tokens[0] = '@angle:type' + str(angletype) - l_data_bondbond_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # delete data_bondangle_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bondangle_coeffs): - line = l_data_bondangle_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_bondangle_coeffs[i_line] - else: - tokens[0] = '@angle:type' + str(angletype) - l_data_bondangle_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # --- end of class2specific ---- - - # delete in_angle_coeffs for angletypes we don't care about anymore: - for angletype in needed_angletypes: - assert(type(angletype) is int) - if ((min_needed_angletype == None) or - (min_needed_angletype > angletype)): - min_needed_angletype = angletype - if ((max_needed_angletype == None) or - (max_needed_angletype < angletype)): - max_needed_angletype = angletype - for angleid in needed_angleids: - assert(type(angleid) is int) - if ((min_needed_angleid == None) or - (min_needed_angleid > angleid)): - min_needed_angleid = angleid - if ((max_needed_angleid == None) or - (max_needed_angleid < angleid)): - max_needed_angleid = angleid - - i_line = 0 - while i_line < len(l_in_angle_coeffs): - line = l_in_angle_coeffs[i_line] - tokens = line.strip().split() - angletype_str = tokens[1] - - if ('*' in angletype_str): - angletype_tokens = angletype_str.split('*') - - if angletype_tokens[0] == '': - i_a = min_needed_angletype - else: - i_a = Intify(angletype_tokens[0]) - - if angletype_tokens[1] == '': - i_b = max_needed_angletype - else: - i_b = Intify(angletype_tokens[1]) - - else: - i_a = i_b = Intify(angletype_str) - - if i_a < min_needed_angletype: - i_a = min_needed_angletype - if i_b > max_needed_angletype: - i_b = max_needed_angletype - - # if i_a == i_b: - # i_str = '@angle:type'+str(i_a) - # tokens[1] = i_str - # else: - # i_str = '@{angle:type'+str(j_a)+'}*@{angle:type'+str(j_b)+'}' - - if ('*' in angletype_str): - del l_in_angle_coeffs[i_line] - for i in range(i_a, i_b + 1): - if (i in needed_angletypes): - tokens[1] = '@angle:type' + str(i) - l_in_angle_coeffs.insert(i_line, - (' ' * indent) + (' '.join(tokens) + '\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of angle types in data file is not consistent with the\n' - ' number of angle types you have define angle_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_angletypes): - tokens[1] = '@angle:type' + str(i_a) - l_in_angle_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - else: - del l_in_angle_coeffs[i_line] - - # --- DIHEDRALS AND DIHEDRAL COEFFS --- - - # delete lines from data_dihedrals if they involve atoms we don't care - # about - i_line = 0 - while i_line < len(l_data_dihedrals): - line = l_data_dihedrals[i_line] - tokens = line.strip().split() - assert(len(tokens) == 6) - - dihedralid = Intify(tokens[0]) - dihedraltype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - atomid4 = Intify(tokens[5]) - # if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$dihedral:id' + str(dihedralid) - tokens[1] = '@dihedral:type' + str(dihedraltype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - #tokens[5] = '$atom:id'+str(atomid4) - tokens[2] = '$atom:' + atomids_int2name[atomid1] - tokens[3] = '$atom:' + atomids_int2name[atomid2] - tokens[4] = '$atom:' + atomids_int2name[atomid3] - tokens[5] = '$atom:' + atomids_int2name[atomid4] - - needed_dihedralids.add(dihedralid) - needed_dihedraltypes.add(dihedraltype) - l_data_dihedrals[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # else: - # del l_data_dihedrals[i_line] - - # delete data_dihedral_coeffs for dihedraltypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_dihedral_coeffs): - line = l_data_dihedral_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_dihedral_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_dihedral_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # --- class2specific ---- - # Do the same for MiddleBondTorsion, EndBondTorsion, AngleTorsion, - # AngleAngleTorsion, and BondBond13 Coeffs - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO "middlebondtorsion_coeff" commands, etc...so we don't - # have to worry about dealing with "l_in_middlebondtorsion_coeffs",... - # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care - # about anymore: - i_line = 0 - while i_line < len(l_data_middlebondtorsion_coeffs): - line = l_data_middlebondtorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_middlebondtorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_middlebondtorsion_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # delete data_endbondtorsion_coeffs for dihedraltypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_endbondtorsion_coeffs): - line = l_data_endbondtorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_endbondtorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_endbondtorsion_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # delete data_angletorsion_coeffs for dihedraltypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_angletorsion_coeffs): - line = l_data_angletorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_angletorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_angletorsion_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # delete data_angleangletorsion_coeffs for dihedraltypes we don't care - # about anymore: - i_line = 0 - while i_line < len(l_data_angleangletorsion_coeffs): - line = l_data_angleangletorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_angleangletorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_angleangletorsion_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # delete data_bondbond13_coeffs for dihedraltypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_bondbond13_coeffs): - line = l_data_bondbond13_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_bondbond13_coeffs[i_line] - else: - tokens[0] = '@dihedral:type' + str(dihedraltype) - l_data_bondbond13_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # --- end of class2specific ---- - - # delete in_dihedral_coeffs for dihedraltypes we don't care about anymore: - for dihedraltype in needed_dihedraltypes: - assert(type(dihedraltype) is int) - if ((min_needed_dihedraltype == None) or - (min_needed_dihedraltype > dihedraltype)): - min_needed_dihedraltype = dihedraltype - if ((max_needed_dihedraltype == None) or - (max_needed_dihedraltype < dihedraltype)): - max_needed_dihedraltype = dihedraltype - for dihedralid in needed_dihedralids: - assert(type(dihedralid) is int) - if ((min_needed_dihedralid == None) or - (min_needed_dihedralid > dihedralid)): - min_needed_dihedralid = dihedralid - if ((max_needed_dihedralid == None) or - (max_needed_dihedralid < dihedralid)): - max_needed_dihedralid = dihedralid - - i_line = 0 - while i_line < len(l_in_dihedral_coeffs): - line = l_in_dihedral_coeffs[i_line] - tokens = line.strip().split() - dihedraltype_str = tokens[1] - - if ('*' in dihedraltype_str): - dihedraltype_tokens = dihedraltype_str.split('*') - - if dihedraltype_tokens[0] == '': - i_a = min_needed_dihedraltype - else: - i_a = Intify(dihedraltype_tokens[0]) - - if dihedraltype_tokens[1] == '': - i_b = max_needed_dihedraltype - else: - i_b = Intify(dihedraltype_tokens[1]) - - else: - i_a = i_b = Intify(dihedraltype_str) - - if i_a < min_needed_dihedraltype: - i_a = min_needed_dihedraltype - if i_b > max_needed_dihedraltype: - i_b = max_needed_dihedraltype - - # if i_a == i_b: - # i_str = '@dihedral:type'+str(i_a) - # tokens[1] = i_str - # else: - # i_str = '@{dihedral:type'+str(j_a)+'}*@{dihedral:type'+str(j_b)+'}' - - if ('*' in dihedraltype_str): - del l_in_dihedral_coeffs[i_line] - for i in range(i_a, i_b + 1): - if (i in needed_dihedraltypes): - tokens[1] = '@dihedral:type' + str(i) - l_in_dihedral_coeffs.insert(i_line, - (' ' * indent) + (' '.join(tokens) + '\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of dihedral types in data file is not consistent with the\n' - ' number of dihedral types you have define dihedral_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_dihedraltypes): - tokens[1] = '@dihedral:type' + str(i_a) - l_in_dihedral_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - else: - del l_in_dihedral_coeffs[i_line] - - # --- IMPROPERS AND IMPROPER COEFFS --- - - # delete lines from data_impropers if they involve atoms we don't care - # about - i_line = 0 - while i_line < len(l_data_impropers): - line = l_data_impropers[i_line] - tokens = line.strip().split() - assert(len(tokens) == 6) - - improperid = Intify(tokens[0]) - impropertype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - atomid4 = Intify(tokens[5]) - # if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$improper:id' + str(improperid) - tokens[1] = '@improper:type' + str(impropertype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - #tokens[5] = '$atom:id'+str(atomid4) - tokens[2] = '$atom:' + atomids_int2name[atomid1] - tokens[3] = '$atom:' + atomids_int2name[atomid2] - tokens[4] = '$atom:' + atomids_int2name[atomid3] - tokens[5] = '$atom:' + atomids_int2name[atomid4] - - needed_improperids.add(improperid) - needed_impropertypes.add(impropertype) - l_data_impropers[i_line] = (' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # else: - # del l_data_impropers[i_line] - - # delete data_improper_coeffs for impropertypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_improper_coeffs): - line = l_data_improper_coeffs[i_line] - tokens = line.strip().split() - impropertype = Intify(tokens[0]) - if (not (impropertype in needed_impropertypes)): - del l_data_improper_coeffs[i_line] - else: - tokens[0] = '@improper:type' + str(impropertype) - l_data_improper_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - - # --- class2specific ---- - # Do the same for AngleAngle Coeffs - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO "angleangle_coeff" commands, etc...so we don't - # have to worry about dealing with "l_in_angleangle_coeffs",... - # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care about anymore: - # delete data_angleangle_coeffs for impropertypes we don't care about - # anymore: - i_line = 0 - while i_line < len(l_data_angleangle_coeffs): - line = l_data_angleangle_coeffs[i_line] - tokens = line.strip().split() - impropertype = Intify(tokens[0]) - if (not (impropertype in needed_impropertypes)): - del l_data_angleangle_coeffs[i_line] - else: - tokens[0] = '@improper:type' + str(impropertype) - l_data_angleangle_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - # --- end of class2specific ---- - - # delete in_improper_coeffs for impropertypes we don't care about anymore: - for impropertype in needed_impropertypes: - assert(type(impropertype) is int) - if ((min_needed_impropertype == None) or - (min_needed_impropertype > impropertype)): - min_needed_impropertype = impropertype - if ((max_needed_impropertype == None) or - (max_needed_impropertype < impropertype)): - max_needed_impropertype = impropertype - for improperid in needed_improperids: - assert(type(improperid) is int) - if ((min_needed_improperid == None) or - (min_needed_improperid > improperid)): - min_needed_improperid = improperid - if ((max_needed_improperid == None) or - (max_needed_improperid < improperid)): - max_needed_improperid = improperid - - i_line = 0 - while i_line < len(l_in_improper_coeffs): - line = l_in_improper_coeffs[i_line] - tokens = line.strip().split() - impropertype_str = tokens[1] - - if ('*' in impropertype_str): - impropertype_tokens = impropertype_str.split('*') - - if impropertype_tokens[0] == '': - i_a = min_needed_impropertype - else: - i_a = Intify(impropertype_tokens[0]) - - if impropertype_tokens[1] == '': - i_b = max_needed_impropertype - else: - i_b = Intify(impropertype_tokens[1]) - - else: - i_a = i_b = Intify(impropertype_str) - - if i_a < min_needed_impropertype: - i_a = min_needed_impropertype - if i_b > max_needed_impropertype: - i_b = max_needed_impropertype - - # if i_a == i_b: - # i_str = '@improper:type'+str(i_a) - # tokens[1] = i_str - # else: - # i_str = '@{improper:type'+str(j_a)+'}*@{improper:type'+str(j_b)+'}' - - if ('*' in impropertype_str): - del l_in_improper_coeffs[i_line] - for i in range(i_a, i_b + 1): - if (i in needed_impropertypes): - tokens[1] = '@improper:type' + str(i) - l_in_improper_coeffs.insert(i_line, - (' ' * indent) + (' '.join(tokens) + '\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of improper types in data file is not consistent with the\n' - ' number of improper types you have define improper_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_impropertypes): - tokens[1] = '@improper:type' + str(i_a) - l_in_improper_coeffs[i_line] = ( - ' ' * indent) + (' '.join(tokens) + '\n') - i_line += 1 - else: - del l_in_improper_coeffs[i_line] - - # --- GROUPS --- - - # Now parse through all of the "group" commands and try and figure - # out if any of these groups contain any of the atoms we are keeping. - # If so, then save the group and write it out. - # (I hate trying to parse this kind of text.) - - # if len(l_in_group) > 0: - # sys.stderr.write('\n' - # ' --groups-- Attempting to parse \"group\" commands.\n' - # ' This may cause '+g_program_name+' to crash.\n' - # ' If so, comment out all group commands in your input script(s), and\n' - # ' try again. (And please report the error. -Andrew 2017-10)\n') - - i_line = 0 - groups_needed = set(['all']) - while i_line < len(l_in_group): - line = l_in_group[i_line] - tokens = line.strip().split() - delete_this_command = False - explicit_definition = False - if len(tokens) < 3: - delete_this_command = True - group_name = tokens[1] - specifier_style = tokens[2] - str_logical = '' - str_selection = '' - if specifier_style[0:4] == 'type': - str_logical += specifier_style[4:] - explicit_definition = True - specifier_style = 'type' - elif specifier_style == 'id': - str_logical += specifier_style[2:] - explicit_definition = True - specifier_style = 'id' - elif specifier_style == 'molecule': - str_logical += specifier_style[8:] - specifier_style = 'molecule' - explicit_definition = True - - if explicit_definition: - i_token_sel_min = 3 - if len(tokens) <= i_token_sel_min: - sys.stderr.write('WARNING: possible syntax error on this line:\n' - + ' ' + l_in_group[i_line] + '\n') - delete_this_command = True - if str_logical == '': - str_logical = tokens[i_token_sel_min] - if not str_logical[0].isdigit(): - i_token_sel_min += 1 - if len(tokens) <= i_token_sel_min: - tokens.append('') - else: - tokens.insert(i_token_sel_min, str_logical) - - i_token_sel_max = len(tokens) - 1 - - for i in range(i_token_sel_min, len(tokens)): - if tokens[i].isdigit(): - break - else: - i_token_sel_max = i - - assert(len(tokens) > i_token_sel_min) - - if str_logical[0:2] in ('<=', '>=', '==', '!=', '<>'): - tokens[i_token_sel_min] = str_logical[ - 2:] + tokens[i_token_sel_min] - str_logical = str_logical[0:2] - if str_logical == '<=': - l_group_selection = [(None, int(tokens[i_token_sel_min]))] - elif str_logical == '>=': - l_group_selection = [(int(tokens[i_token_sel_min]), None)] - elif str_logical == '==': - l_group_selection = [(int(tokens[i_token_sel_min]), - int(tokens[i_token_sel_min]))] - elif str_logical == '!=': - l_group_selection = [(None, int(tokens[i_token_sel_min]) - 1), - (int(tokens[i_token_sel_min]) + 1, None)] - elif str_logical == '<>': - l_group_selection = [(int(tokens[i_token_sel_min]), - int(tokens[i_token_sel_max]))] - - elif str_logical[0:1] in ('<', '>'): - tokens[i_token_sel_min] = str_logical[ - 1:] + tokens[i_token_sel_min] - str_logical = str_logical[0:1] - if str_logical == '<': - l_group_selection = [ - (None, int(tokens[i_token_sel_min]) - 1)] - elif str_logical == '>': - l_group_selection = [ - (int(tokens[i_token_sel_min]) + 1, None)] - else: - str_selection = ' '.join( - tokens[i_token_sel_min:i_token_sel_max + 1]) - l_group_selection = LammpsSelectToIntervals(str_selection, - slice_delim=':', - or_delim=' ') - - mn, mx = IntervalListToMinMax(l_group_selection) - if mn == None: - mn = 1 - filtered_selection = [] - if specifier_style == 'type': - if mx == None: - mx = max_needed_atomtype - for i in range(mn, mx + 1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_atomtypes)): - filtered_selection.append((i, i)) - elif specifier_style == 'id': - if mx == None: - mx = max_needed_atomid - for i in range(mn, mx + 1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_atomids)): - filtered_selection.append((i, i)) - elif specifier_style == 'molecule': - if mx == None: - mx = max_needed_molid - for i in range(mn, mx + 1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_molids)): - filtered_selection.append((i, i)) - - MergeIntervals(filtered_selection) - - if len(filtered_selection) > 0: - - tokens = ['group', group_name, specifier_style] - for interval in filtered_selection: - a = interval[0] - b = interval[1] - - if specifier_style == 'type': - if a == b: - tokens.append('@atom:type' + str(a)) - else: - tokens.append('@{atom:type' + str(a) + - '}:@{atom:type' + str(b) + '}') - - if specifier_style == 'id': - if a == b: - tokens.append('$atom:id' + str(a)) - else: - tokens.append('${atom:id' + str(a) - + '}:${atom:id' + str(b) + '}') - - if specifier_style == 'molecule': - if a == b: - tokens.append('$mol:id' + str(a)) - else: - tokens.append('${mol:id' + str(a) + - '}:${mol:id' + str(b) + '}') - - # Commenting out next two lines. (This is handled later.) - #l_in_group[i_line] = ' '.join(tokens) - # groups_needed.add(group_name) - - else: - delete_this_command = True - - else: - if len(tokens) > 3: - if tokens[2] == 'union': - i_token = 3 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - del tokens[i_token] - else: - i_token += 1 - # if none of the groups contain atoms we need, - # then delete the entire command - if len(tokens) <= 3: - delete_this_command = True - elif tokens[2] == 'intersect': - i_token = 3 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - # if any of the groups we need are empty - # then delete the command - delete_this_command = True - break - i_token += 1 - elif (tokens[2] == 'subtract') and (len(tokens) >= 5): - if not (tokens[3] in groups_needed): - delete_this_command = True - i_token = 4 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - del tokens[i_token] - else: - i_token += 1 - else: - # Otherwise I don't recongize the syntax of this - # group command. In that case, I just delete it. - delete_this_command = True - - elif tokens[2] == 'clear': - pass - elif tokens[2] == 'delete': - pass - else: - delete_this_command = True - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_group[i_line].rstrip() + '\"\n') - del l_in_group[i_line] - else: - groups_needed.add(group_name) - l_in_group[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - # --- fix rigid --- - - i_line = 0 - while i_line < len(l_in_fix_rigid): - line = l_in_fix_rigid[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('rigid') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_fix_rigid[i_line].rstrip() + '\"\n') - del l_in_fix_rigid[i_line] - else: - l_in_fix_rigid[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - # --- set --- - - i_line = 0 - while i_line < len(l_in_set): - line = l_in_set[i_line] - tokens = line.strip().split() - l_new_set_commands = [] - l_new_set_static_commands = [] - if len(tokens) < 4: - break - if tokens[1] == 'type': - pattern = tokens[2].split('*') - if pattern[0] == '': - types_lo = min_needed_atomtype - else: - types_lo = types_hi = int(pattern[0]) - if types_lo < min_needed_atomtype: - types_lo = min_needed_atomtype - if len(pattern) == 2: - if pattern[1] == '': - types_hi = max_needed_atomtype - else: - types_hi = min(int(pattern[1]), max_needed_atomtype) - for i in range(types_lo, types_hi+1): - if i in needed_atomtypes: - l_new_set_static_commands.append((' ' * indent) + - ' '.join(tokens[0:2])+' '+ - '@atom:type'+str(i) + ' ' + - ' '.join(tokens[3:])) - elif tokens[1] == 'atom': - pattern = tokens[2].split('*') - if pattern[0] == '': - atomids_lo = min_needed_atomid - else: - atomids_lo = atomids_hi = int(pattern[0]) - if atomids_lo < min_needed_atomid: - atomids_lo = min_needed_atomid - if len(pattern) == 2: - if pattern[1] == '': - atomids_hi = max_needed_atomid - else: - atomids_hi = min(int(pattern[1]), max_needed_atomid) - for i in range(atomids_lo, atomids_hi+1): - if i in needed_atomids: - l_new_set_commands.append((' ' * indent) + - ' '.join(tokens[0:2])+' '+ - str(i) + ' ' + - ' '.join(tokens[3:])) - elif tokens[1] == 'mol': - pattern = tokens[2].split('*') - if pattern[0] == '': - molids_lo = min_needed_molid - else: - molids_lo = molids_hi = int(pattern[0]) - if molids_lo < min_needed_molid: - molids_lo = min_needed_molid - if len(pattern) == 2: - if pattern[1] == '': - molids_hi = max_needed_molid - else: - molids_hi = min(int(pattern[1]), max_needed_molid) - for i in range(molids_lo, molids_hi+1): - if i in needed_molids: - l_new_set_commands.append(' '.join(tokens[0:2])+' '+ - str(i) + ' ' + - ' '.join(tokens[3:])) - elif tokens[0] == 'group': - group_name = tokens[2] - if group_name in groups_needed: - l_new_set_static_commands = [l_in_set[i_line]] - - if len(l_new_set_commands) > 0: - l_in_set[i_line:i_line+1] = l_new_set_commands - i_line += len(l_new_set_commands) - elif len(l_new_set_static_commands) > 0: - l_in_set_static += l_new_set_static_commands - del l_in_set[i_line] - else: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_set[i_line].rstrip() + '\"\n') - del l_in_set[i_line] - - - # --- fix shake --- - - i_line = 0 - while i_line < len(l_in_fix_shake): - line = l_in_fix_shake[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('shake') == 0) - - # parse the list of angle types - #i_token = tokens.index('a') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 'a': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete angle types from the list which - # do not belong to the selection - btype = int(tokens[i_token]) - if int(tokens[i_token]) in needed_angletypes: - tokens[i_token] = '@angle:type' + tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - # parse the list of bond types - #i_token = tokens.index('b') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 'b': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete bond types from the list which - # do not belong to the selection - btype = int(tokens[i_token]) - if int(tokens[i_token]) in needed_bondtypes: - tokens[i_token] = '@bond:type' + tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - # parse the list of atom types - # i_token = tokens.index('t') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 't': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete atom types from the list which - # do not belong to the selection - btype = int(tokens[i_token]) - if int(tokens[i_token]) in needed_atomtypes: - tokens[i_token] = '@atom:type' + tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - # Selecting atoms by mass feature should still work, so we - # don't need to delete or ignore these kinds of commands. - # for i_token in range(0, len(tokens)): - # if tokens[i_token] == 'm': - # break - # if i_token != len(tokens): - # delete_this_command = True - - if 'mol' in tokens: - delete_this_command = True - - if not (group_name in groups_needed): - delete_this_command = True - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_fix_shake[i_line].rstrip() + '\"\n') - del l_in_fix_shake[i_line] - else: - l_in_fix_shake[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - # --- fix poems --- - - i_line = 0 - while i_line < len(l_in_fix_poems): - line = l_in_fix_poems[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('poems') == 0) - if group_name in groups_needed: - delete_this_command = False - if tokens[4] != 'molecule': - delete_this_command = True - sys.stderr.write('WARNING: ' + g_program_name + ' ONLY supports \"fix poems\" commands\n' - ' which use the \"molecule\" keyword.\n') - if tokens[4] == 'file': - sys.stderr.write(' If you want use external files with fix poems, then you will have to\n' - ' generate the file yourself. You ask use moltemplate to generate\n' - ' this file for you, by manually adding a section at the end of your\n' - ' final .LT file (eg. \"system.lt\") which resembles the following:\n\n' - 'write(\"poems_file.txt\") {\n' - ' 1 1 $atom:idname1a $atom:idname2a $atom:idname3a ...\n' - ' 2 1 $atom:idname1b $atom:idname2b $atom:idname3b ...\n' - ' 3 1 $atom:idname1c $atom:idname2c $atom:idname3c ...\n' - ' : : etc...\n' - '}\n\n' - ' ...where $atom:idname1a, $atom:idname2a, ... are moltemplate-compatible\n' - ' unique (full,long) id-names for the atoms in each rigid body.\n' - ' This will insure the atom-id numbers in this file are correct.\n' - - ' See the documentation for fix poems for details.\n') - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_fix_poems[i_line].rstrip() + '\"\n') - del l_in_fix_poems[i_line] - else: - l_in_fix_poems[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - # --- fix qeq --- - - i_line = 0 - while i_line < len(l_in_fix_qeq): - line = l_in_fix_qeq[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('qeq') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_fix_qeq[i_line].rstrip() + '\"\n') - del l_in_fix_qeq[i_line] - else: - l_in_fix_qeq[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - # --- fix qmmm --- - - i_line = 0 - while i_line < len(l_in_fix_qmmm): - line = l_in_fix_qmmm[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('qmmm') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"' + - l_in_fix_qmmm[i_line].rstrip() + '\"\n') - del l_in_fix_qmmm[i_line] - else: - l_in_fix_qmmm[i_line] = (' ' * indent) + ' '.join(tokens) + '\n' - i_line += 1 - - ######################################## - ### Now begin writing the template. ### - ######################################## - - if not some_pair_coeffs_read: - sys.stderr.write('Warning: No \"pair coeffs\" set.\n' - ' (No interactions between non-bonded atoms defined.)\n') - no_warnings = False - - # sys.stderr.write('Writing ttree data to standard out.\n' - # ' You can redirect this to a file using:\n'+ - # ' '+' '.join(sys.argv)+' > filename.ttree\n' - # ' ----------------------\n') - - if mol_name != '': - sys.stdout.write(mol_name + ' {\n') - - if len(l_in_init) > 0: - sys.stdout.write('\n ### LAMMPS commands for initialization\n' - ' ### (These can be overridden later.)\n\n') - l_in_init.insert(0, (' ' * cindent) + - 'write_once(\"' + in_init + '\") {\n') - l_in_init.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_init)) - if len(l_in_settings) > 0: - sys.stdout.write('\n ### LAMMPS commands for settings\n' - ' ### (These can be overridden later.)\n\n') - l_in_settings.insert(0, (' ' * cindent) + - 'write_once(\"' + in_settings + '\") {\n') - l_in_settings.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_settings)) - non_empty_output = True - if len(l_in_masses) > 0: - l_in_masses.insert(0, (' ' * cindent) + - 'write_once(\"' + in_settings + '\") {\n') - l_in_masses.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_masses)) - non_empty_output = True - - if remove_coeffs_from_data_file: - if len(l_data_pair_coeffs) > 0: - for line in l_data_pair_coeffs: - tokens = line.strip().split() - atomtype_str = tokens[0] - l_in_pair_coeffs.append((' ' * cindent) + ' pair_coeff ' + atomtype_str + - ' ' + atomtype_str + ' ' + ' '.join(tokens[1:]) + '\n') - l_data_pair_coeffs = [] - if len(l_data_pairij_coeffs) > 0: - for line in l_data_pairij_coeffs: - l_in_pair_coeffs.append( - (' ' * cindent) + ' pair_coeff ' + line.strip() + '\n') - l_data_pairij_coeffs = [] - if len(l_in_pair_coeffs) > 0: - l_in_pair_coeffs.insert(0, (' ' * cindent) + - 'write_once(\"' + in_settings + '\") {\n') - l_in_pair_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_pair_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_bond_coeffs) > 0)): - for line in l_data_bond_coeffs: - l_in_bond_coeffs.append( - (' ' * cindent) + ' bond_coeff ' + line.strip() + '\n') - l_data_bond_coeffs = [] - if len(l_in_bond_coeffs) > 0: - l_in_bond_coeffs.insert(0, (' ' * cindent) + - 'write_once(\"' + in_settings + '\") {\n') - l_in_bond_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_bond_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_angle_coeffs) > 0)): - for line in l_data_angle_coeffs: - l_in_angle_coeffs.append( - (' ' * cindent) + ' angle_coeff ' + line.strip() + '\n') - l_data_angle_coeffs = [] - for line in l_data_bondbond_coeffs: - tokens = line.strip().split() - l_in_angle_coeffs.append( - (' ' * cindent) + ' angle_coeff ' + tokens[0] + ' bb ' + ' '.join(tokens[1:]) + '\n') - l_data_bondbond_coeffs = [] - for line in l_data_bondangle_coeffs: - tokens = line.strip().split() - l_in_angle_coeffs.append( - (' ' * cindent) + ' angle_coeff ' + tokens[0] + ' ba ' + ' '.join(tokens[1:]) + '\n') - l_data_bondangle_coeffs = [] - if len(l_in_angle_coeffs) > 0: - l_in_angle_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + in_settings + '\") {\n') - l_in_angle_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_angle_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_dihedral_coeffs) > 0)): - for line in l_data_dihedral_coeffs: - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + line.strip() + '\n') - l_data_dihedral_coeffs = [] - - for line in l_data_middlebondtorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + tokens[0] + ' mbt ' + ' '.join(tokens[1:]) + '\n') - l_data_middlebondtorsion_coeffs = [] - - for line in l_data_endbondtorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + tokens[0] + ' ebt ' + ' '.join(tokens[1:]) + '\n') - l_data_endbondtorsion_coeffs = [] - - for line in l_data_angletorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + tokens[0] + ' at ' + ' '.join(tokens[1:]) + '\n') - l_data_angletorsion_coeffs = [] - - for line in l_data_angleangletorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + tokens[0] + ' aat ' + ' '.join(tokens[1:]) + '\n') - l_data_angleangletorsion_coeffs = [] - - for line in l_data_bondbond13_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append( - (' ' * cindent) + ' dihedral_coeff ' + tokens[0] + ' bb13 ' + ' '.join(tokens[1:]) + '\n') - l_data_bondbond13_coeffs = [] - - if len(l_in_dihedral_coeffs) > 0: - l_in_dihedral_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + in_settings + '\") {\n') - l_in_dihedral_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_dihedral_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_improper_coeffs) > 0)): - for line in l_data_improper_coeffs: - l_in_improper_coeffs.append( - (' ' * cindent) + ' improper_coeff ' + line.strip() + '\n') - l_data_improper_coeffs = [] - - for line in l_data_angleangle_coeffs: - tokens = line.strip().split() - l_in_improper_coeffs.append( - (' ' * cindent) + ' improper_coeff ' + tokens[0] + ' aa ' + ' '.join(tokens[1:]) + '\n') - l_data_angleangle_coeffs = [] - - if len(l_in_improper_coeffs) > 0: - l_in_improper_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + in_settings + '\") {\n') - l_in_improper_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_improper_coeffs)) - non_empty_output = True - - if non_empty_output: - sys.stdout.write('\n\n ### DATA sections\n\n') - - if len(l_data_masses) > 0: - l_data_masses.insert(0, (' ' * cindent) + - 'write_once(\"' + data_masses + '\") {\n') - l_data_masses.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_masses)) - non_empty_output = True - if len(l_data_bond_coeffs) > 0: - l_data_bond_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_bond_coeffs + '\") {\n') - l_data_bond_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bond_coeffs)) - non_empty_output = True - if len(l_data_angle_coeffs) > 0: - l_data_angle_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_angle_coeffs + '\") {\n') - l_data_angle_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angle_coeffs)) - non_empty_output = True - if len(l_data_dihedral_coeffs) > 0: - l_data_dihedral_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_dihedral_coeffs + '\") {\n') - l_data_dihedral_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedral_coeffs)) - non_empty_output = True - if len(l_data_improper_coeffs) > 0: - l_data_improper_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_improper_coeffs + '\") {\n') - l_data_improper_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_improper_coeffs)) - non_empty_output = True - if len(l_data_pair_coeffs) > 0: - l_data_pair_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_pair_coeffs + '\") {\n') - l_data_pair_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_pair_coeffs)) - non_empty_output = True - if len(l_data_pairij_coeffs) > 0: - l_data_pairij_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_pairij_coeffs + '\") {\n') - l_data_pairij_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_pairij_coeffs)) - non_empty_output = True - - # class2 force fields: - if len(l_data_bondbond_coeffs) > 0: - l_data_bondbond_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_bondbond_coeffs + '\") {\n') - l_data_bondbond_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondbond_coeffs)) - non_empty_output = True - if len(l_data_bondangle_coeffs) > 0: - l_data_bondangle_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_bondangle_coeffs + '\") {\n') - l_data_bondangle_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondangle_coeffs)) - non_empty_output = True - if len(l_data_middlebondtorsion_coeffs) > 0: - l_data_middlebondtorsion_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_middlebondtorsion_coeffs + '\") {\n') - l_data_middlebondtorsion_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_middlebondtorsion_coeffs)) - non_empty_output = True - if len(l_data_endbondtorsion_coeffs) > 0: - l_data_endbondtorsion_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_endbondtorsion_coeffs + '\") {\n') - l_data_endbondtorsion_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_endbondtorsion_coeffs)) - non_empty_output = True - if len(l_data_angletorsion_coeffs) > 0: - l_data_angletorsion_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_angletorsion_coeffs + '\") {\n') - l_data_angletorsion_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angletorsion_coeffs)) - non_empty_output = True - if len(l_data_angleangletorsion_coeffs) > 0: - l_data_angleangletorsion_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_angleangletorsion_coeffs + '\") {\n') - l_data_angleangletorsion_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angleangletorsion_coeffs)) - non_empty_output = True - if len(l_data_bondbond13_coeffs) > 0: - l_data_bondbond13_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_bondbond13_coeffs + '\") {\n') - l_data_bondbond13_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondbond13_coeffs)) - non_empty_output = True - if len(l_data_angleangle_coeffs) > 0: - l_data_angleangle_coeffs.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_angleangle_coeffs + '\") {\n') - l_data_angleangle_coeffs.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angleangle_coeffs)) - non_empty_output = True - - # automatic generation of bonded interactions by type: - if len(l_data_angles_by_type) > 0: - l_data_angles_by_type.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_angles_by_type + '\") {\n') - l_data_angles_by_type.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angles_by_type)) - non_empty_output = True - if len(l_data_dihedrals_by_type) > 0: - l_data_dihedrals_by_type.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_dihedrals_by_type + '\") {\n') - l_data_dihedrals_by_type.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedrals_by_type)) - non_empty_output = True - if len(l_data_impropers_by_type) > 0: - l_data_impropers_by_type.insert( - 0, (' ' * cindent) + 'write_once(\"' + data_impropers_by_type + '\") {\n') - l_data_impropers_by_type.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_impropers_by_type)) - non_empty_output = True - - if len(l_data_atoms) > 0: - l_data_atoms.insert(0, (' ' * cindent) + - 'write(\"' + data_atoms + '\") {\n') - l_data_atoms.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_atoms)) - non_empty_output = True - else: - sys.stderr.write('Warning: missing \"Atoms\" section.\n' - ' (Did you include a LAMMPS data file in your argument list?)\n') - no_warnings = False - - # non-point-like particles - if len(l_data_ellipsoids) > 0: - l_data_ellipsoids.insert( - 0, (' ' * cindent) + 'write(\"' + data_ellipsoids + '\") {\n') - l_data_ellipsoids.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_ellipsoids)) - if len(l_data_lines) > 0: - l_data_lines.insert(0, (' ' * cindent) + - 'write(\"' + data_lines + '\") {\n') - l_data_lines.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_lines)) - if len(l_data_triangles) > 0: - l_data_triangles.insert(0, (' ' * cindent) + - 'write(\"' + data_triangles + '\") {\n') - l_data_triangles.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_triangles)) - - # DO NOT WRITE OUT VELOCITY DATA - # (Why: because it makes it difficult to combine this molecular template - # with molecule templates from other sources which lack velocity data. - # LAMMPS (and topotools) will crash if the number of entries in the - # Velocities section of a data file does not match the number of atoms.) - # COMMENTING OUT: - # if len(l_data_velocities) > 0: - # l_data_velocities.insert(0, (' '*cindent)+'write(\"'+data_velocities+'\") {\n') - # l_data_velocities.append((' '*cindent)+'}\n') - # sys.stdout.write('\n') - # sys.stdout.write(''.join(l_data_velocities)) - if len(l_data_bonds) > 0: - l_data_bonds.insert(0, (' ' * cindent) + - 'write(\"' + data_bonds + '\") {\n') - l_data_bonds.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bonds)) - non_empty_output = True - if len(l_data_angles) > 0: - l_data_angles.insert(0, (' ' * cindent) + - 'write(\"' + data_angles + '\") {\n') - l_data_angles.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angles)) - non_empty_output = True - if len(l_data_dihedrals) > 0: - l_data_dihedrals.insert(0, (' ' * cindent) + - 'write(\"' + data_dihedrals + '\") {\n') - l_data_dihedrals.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedrals)) - non_empty_output = True - if len(l_data_impropers) > 0: - l_data_impropers.insert(0, (' ' * cindent) + - 'write(\"' + data_impropers + '\") {\n') - l_data_impropers.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_impropers)) - non_empty_output = True - - if len(l_in_group) > 0: - no_warnings = False - l_in_group.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_group.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_group)) - # sys.stderr.write('######################################################\n' - # 'WARNING: One or more \"group\" commands appear to refer to relevant atoms.\n' - # ' Please check to make sure that the group(s) generated by\n' - # ' '+g_program_name+' contain the correct atoms. (-Andrew 2017-10)\n' - # '######################################################\n') - assert(non_empty_output) - - if len(l_in_set) > 0: - l_in_set.insert(0, ((' ' * cindent) + - 'write(\"' + in_settings + '\") {')) - l_in_set.append((' ' * cindent) + '} # end of list of \"set\" commands\n') - sys.stdout.write('\n') - sys.stdout.write((' ' * cindent) + '# list of \"set\" commands:\n') - sys.stdout.write('\n'.join(l_in_set)) - - if len(l_in_set_static) > 0: - l_in_set_static.insert(0, ((' ' * cindent) + - 'write_once(\"' + in_settings + '\") {')) - l_in_set_static.append((' ' * cindent) + '} # end of list of (static) \"set\" commands\n') - sys.stdout.write('\n') - sys.stdout.write((' ' * cindent) + '# list of (static) \"set\" commands:\n') - sys.stdout.write('\n'.join(l_in_set_static)) - - if len(l_in_fix_rigid) > 0: - no_warnings = False - l_in_fix_rigid.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_fix_rigid.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_rigid)) - sys.stderr.write('WARNING: \"fix rigid\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_shake) > 0: - no_warnings = False - l_in_fix_shake.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_fix_shake.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_shake)) - sys.stderr.write('WARNING: \"fix shake\" style command(s) applied to selected atoms.\n' - ' Please check to make sure that the fix group(s) are defined correctly,\n' - - ' and also check that the atom, bond, and angle types are correct.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_poems) > 0: - no_warnings = False - l_in_fix_poems.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_fix_poems.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_poems)) - sys.stderr.write('WARNING: \"fix poems\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_qeq) > 0: - no_warnings = False - l_in_fix_qeq.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_fix_qeq.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_qeq)) - sys.stderr.write('WARNING: \"fix qeq\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_qmmm) > 0: - no_warnings = False - l_in_fix_qmmm.insert(0, (' ' * cindent) + - 'write(\"' + in_settings + '\") {\n') - l_in_fix_qmmm.append((' ' * cindent) + '}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_qmmm)) - sys.stderr.write('WARNING: \"fix qmmm\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if mol_name != '': - sys.stdout.write('\n} # end of \"' + mol_name + '\" type definition\n') - - # if non_empty_output and no_warnings: - if non_empty_output: - sys.stderr.write('WARNING: The ' + g_program_name + ' script has not been rigorously tested.\n' - ' Exotic (many-body) pair-styles and pair-styles with\n' - ' unusual syntax (such hbond/dreiding) are not understood\n' - ' by ' + g_program_name + - ' (...although they are supported by moltemplate).\n' - ' Please look over the resulting LT file and check for errors.\n' - ' Convert any remaining atom, bond, angle, dihedral, or improper id\n' - ' or type numbers to the corresponding $ or @-style counter variables.\n' - ' Feel free to report any bugs you find. (-Andrew Jewett 2017-10)\n') - - - except (ValueError, InputError) as err: - sys.stderr.write('\n' + str(err) + '\n') - sys.exit(-1) - - return - -if __name__ == '__main__': - main() diff --git a/tools/moltemplate/moltemplate/lttree.py b/tools/moltemplate/moltemplate/lttree.py deleted file mode 100755 index 9d5ee07ac2..0000000000 --- a/tools/moltemplate/moltemplate/lttree.py +++ /dev/null @@ -1,834 +0,0 @@ -#!/usr/bin/env python - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.moltemplate.org -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2011, Regents of the University of California -# All rights reserved. - -""" -lttree.py - -lttree.py is an extension of the generic ttree.py program. -This version can understand and manipulate ttree-style templates which -are specialized for storing molecule-specific data for use in LAMMPS. - -The main difference between lttree.py and ttree.py is: -Unlike ttree.py, lttree.py understands rigid-body movement commands like -"rot()" and "move()" which allows it to reorient and move each copy -of a molecule to a new location. (ttree.py just ignores these commands. -Consequently LAMMPS input file (fragments) created with ttree.py have -invalid (overlapping) atomic coordinates and must be modified or aguemted -later (by loading atomic coordinates from a PDB file or an XYZ file). -lttree.py understands the "Data Atoms" section of a LAMMPS -data file (in addition to the various "atom_styles" which effect it). - -Additional LAMMPS-specific features may be added in the future. - -""" - -g_program_name = __file__.split('/')[-1] # ='lttree.py' -g_date_str = '2018-3-15' -g_version_str = '0.77.0' - - -import sys -from collections import defaultdict -import pkg_resources - -try: - from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ - StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ - PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ - WriteVarBindingsFile, StaticObj, InstanceObj, \ - BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render - from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \ - TemplateLexer - from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \ - ColNames2Coords, ColNames2Vects, \ - data_atoms, data_prefix, data_masses, \ - data_velocities, data_ellipsoids, data_triangles, data_lines, \ - data_pair_coeffs, data_bond_coeffs, data_angle_coeffs, \ - data_dihedral_coeffs, data_improper_coeffs, data_bondbond_coeffs, \ - data_bondangle_coeffs, data_middlebondtorsion_coeffs, \ - data_endbondtorsion_coeffs, data_angletorsion_coeffs, \ - data_angleangletorsion_coeffs, data_bondbond13_coeffs, \ - data_angleangle_coeffs, data_bonds_by_type, data_angles_by_type, \ - data_dihedrals_by_type, data_impropers_by_type, \ - data_bonds, data_bond_list, data_angles, data_dihedrals, data_impropers, \ - data_boundary, data_pbc, data_prefix_no_space, in_init, in_settings, \ - in_prefix - from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ - LinTransform -except (ImportError, SystemError, ValueError): - # not installed as a package - from ttree import * - from ttree_lex import * - from lttree_styles import * - from ttree_matrix_stack import * - - - -try: - unicode -except NameError: - # Python 3 - basestring = unicode = str - - -class LttreeSettings(BasicUISettings): - - def __init__(self, - user_bindings_x=None, - user_bindings=None, - order_method='by_command'): - - BasicUISettings.__init__(self, - user_bindings_x, - user_bindings, - order_method) - - # The following new member data indicate which columns store - # LAMMPS-specific information. - # The next 6 members store keep track of the different columns - # of the "Data Atoms" section of a LAMMPS data file: - self.column_names = [] # <--A list of column names (optional) - self.ii_coords = [] # <--A list of triplets of column indexes storing coordinate data - self.ii_vects = [] # <--A list of triplets of column indexes storing directional data - # (such as dipole or ellipsoid orientations) - self.i_atomid = None # <--An integer indicating which column has the atomid - self.i_atomtype = None # <--An integer indicating which column has the atomtype - self.i_molid = None # <--An integer indicating which column has the molid, if applicable - - -def LttreeParseArgs(argv, settings, main=False, show_warnings=True): - # By default, include force_fields provided with the package - argv.extend(["-import-path", - pkg_resources.resource_filename(__name__, 'force_fields/')]) - - BasicUIParseArgs(argv, settings) - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i + 1 >= len(argv): - raise InputError('Error(' + g_program_name + '): The ' + argv[i] + ' flag should be followed by a LAMMPS\n' - ' atom_style name (or single quoted string containing a space-separated\n' - ' list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n') - settings.column_names = AtomStyle2ColNames(argv[i + 1]) - sys.stderr.write('\n \"' + data_atoms + '\" column format:\n') - sys.stderr.write( - ' ' + (' '.join(settings.column_names)) + '\n\n') - settings.ii_coords = ColNames2Coords(settings.column_names) - settings.ii_vects = ColNames2Vects(settings.column_names) - settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid( - settings.column_names) - del(argv[i:i + 2]) - elif (argv[i].lower() == '-icoord'): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers\n' - ' corresponding to column numbers for coordinates in\n' - ' the \"' + data_atoms + '\" section of a LAMMPS data file.\n') - ilist = argv[i + 1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers.\n' - ' This is usually a list of 3 integers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - settings.iaffinevects = [] - for i in range(0, len(ilist) / 3): - cols = [int(ilist[3 * i]) + 1, - int(ilist[3 * i + 1]) + 1, - int(ilist[3 * i + 2]) + 1] - settings.iaffinevects.append(cols) - del(argv[i:i + 2]) - elif (argv[i].lower() == '-ivect'): - if i + 1 >= len(argv): - raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers\n' - ' corresponding to column numbers for direction vectors in\n' - ' the \"' + data_atoms + '\" section of a LAMMPS data file.\n') - ilist = argv[i + 1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers.\n' - ' This is usually a list of 3 integers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - settings.ivects = [] - for i in range(0, len(ilist) / 3): - cols = [int(ilist[3 * i]) + 1, - int(ilist[3 * i + 1]) + 1, - int(ilist[3 * i + 2]) + 1] - settings.ivects.append(cols) - del(argv[i:i + 2]) - elif ((argv[i].lower() == '-iatomid') or - (argv[i].lower() == '-iid') or - (argv[i].lower() == '-iatom-id')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"' + - data_atoms + '\" section of a\n' - ' LAMMPS data file contains the atom id number (typically 1).\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomid = int(argv[i + 1]) - 1 - del(argv[i:i + 2]) - elif ((argv[i].lower() == '-iatomtype') or - (argv[i].lower() == '-itype') or - (argv[i].lower() == '-iatom-type')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"' + - data_atoms + '\" section of a\n' - ' LAMMPS data file contains the atom type.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomtype = int(argv[i + 1]) - 1 - del(argv[i:i + 2]) - elif ((argv[i].lower() == '-imolid') or - (argv[i].lower() == '-imol') or - (argv[i].lower() == '-imol-id') or - (argv[i].lower() == '-imoleculeid') or - (argv[i].lower() == '-imolecule-id')): - if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): - raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"' + - data_atoms + '\" section of a\n' - ' LAMMPS data file contains the molecule id number.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_molid = int(argv[i + 1]) - 1 - del(argv[i:i + 2]) - - elif (argv[i].find('-') == 0) and main: - # elif (__name__ == "__main__"): - raise InputError('Error(' + g_program_name + '):\n' - 'Unrecogized command line argument \"' + argv[i] + '\"\n') - else: - i += 1 - - - if main: - - # Instantiate the lexer we will be using. - # (The lexer's __init__() function requires an openned file. - # Assuming __name__ == "__main__", then the name of that file should - # be the last remaining (unprocessed) argument in the argument list. - # Otherwise, then name of that file will be determined later by the - # python script which imports this module, so we let them handle it.) - - if len(argv) == 1: - raise InputError('Error: This program requires at least one argument\n' - ' the name of a file containing ttree template commands\n') - elif len(argv) == 2: - try: - # Parse text from the file named argv[1] - settings.lex.infile = argv[1] - settings.lex.instream = open(argv[1], 'r') - except IOError: - sys.stderr.write('Error: unable to open file\n' - ' \"' + argv[1] + '\"\n' - ' for reading.\n') - sys.exit(1) - del(argv[1:2]) - - else: - # if there are more than 2 remaining arguments, - problem_args = ['\"' + arg + '\"' for arg in argv[1:]] - raise InputError('Syntax Error(' + g_program_name + '):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' ' + (' '.join(problem_args)) + '\n\n' - ' (The actual problem may be earlier in the argument list.\n' - ' If these arguments are source files, then keep in mind\n' - ' that this program can not parse multiple source files.)\n' - ' Check the syntax of the entire argument list.\n') - - if len(settings.ii_coords) == 0 and show_warnings: - sys.stderr.write('########################################################\n' - '## WARNING: atom_style unspecified ##\n' - '## --> \"' + data_atoms + '\" column data has an unknown format ##\n' - '## Assuming atom_style = \"full\" ##\n' - # '########################################################\n' - # '## To specify the \"'+data_atoms+'\" column format you can: ##\n' - # '## 1) Use the -atomstyle \"STYLE\" argument ##\n' - # '## where \"STYLE\" is a string indicating a LAMMPS ##\n' - # '## atom_style, including hybrid styles.(Standard ##\n' - # '## atom styles defined in 2011 are supported.) ##\n' - # '## 2) Use the -atomstyle \"COL_LIST\" argument ##\n' - # '## where \"COL_LIST" is a quoted list of strings ##\n' - # '## indicating the name of each column. ##\n' - # '## Names \"x\",\"y\",\"z\" are interpreted as ##\n' - # '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n' - # '## are interpreted as direction vectors. ##\n' - # '## 3) Use the -icoord \"cx cy cz...\" argument ##\n' - # '## where \"cx cy cz\" is a list of integers ##\n' - # '## indicating the column numbers for the x,y,z ##\n' - # '## coordinates of each atom. ##\n' - # '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n' - # '## where \"cmux cmuy cmuz...\" is a list of ##\n' - # '## integers indicating the column numbers for ##\n' - # '## the vector that determines the direction of a ##\n' - # '## dipole or ellipsoid (ie. a rotateable vector).##\n' - # '## (More than one triplet can be specified. The ##\n' - # '## number of entries must be divisible by 3.) ##\n' - '########################################################\n') - - # The default atom_style is "full" - settings.column_names = AtomStyle2ColNames('full') - settings.ii_coords = ColNames2Coords(settings.column_names) - settings.ii_vects = ColNames2Vects(settings.column_names) - settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid( - settings.column_names) - - return - - -def TransformAtomText(text, matrix, settings): - """ Apply transformations to the coordinates and other vector degrees - of freedom stored in the \"Data Atoms\" section of a LAMMPS data file. - This is the \"text\" argument. - The \"matrix\" stores the aggregate sum of combined transformations - to be applied. - - """ - - #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n') - - lines = text.split('\n') - - for i in range(0, len(lines)): - line_orig = lines[i] - ic = line_orig.find('#') - if ic != -1: - line = line_orig[:ic] - comment = ' ' + line_orig[ic:].rstrip('\n') - else: - line = line_orig.rstrip('\n') - comment = '' - - columns = line.split() - if len(columns) > 0: - if len(columns) == len(settings.column_names) + 3: - raise InputError('Error: lttree.py does not yet support integer unit-cell counters \n' - ' within the \"' + data_atoms + '\" section of a LAMMPS data file.\n' - ' Instead please add the appropriate offsets (these offsets\n' - ' should be multiples of the cell size) to the atom coordinates\n' - ' in the data file, and eliminate the extra columns. Then try again.\n' - ' (If you get this message often, email me and I\'ll fix this limitation.)') - if len(columns) < len(settings.column_names): - raise InputError('Error: The number of columns in your data file does not\n' - ' match the LAMMPS atom_style you selected.\n' - ' Use the -atomstyle